USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 592 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 66 THR OG1 : rot 180:sc= -0.744 USER MOD Set 1.2: A 68 SER OG : rot 180:sc= -0.277 USER MOD Set 2.1: A 6 HIS : no HD1:sc= 0.59 K(o=1.1,f=-3) USER MOD Set 2.2: A 20 TYR OH : rot 97:sc= 0.467 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.4!) USER MOD Single : A 16 ASN : amide:sc= -3.58! C(o=-3.6!,f=-8.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 150:sc= -2.26! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0905 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -89:sc= 1.24 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.24 K(o=-2.2,f=-6.3!) USER MOD Single : A 54 ASN : amide:sc= -10.1! C(o=-10!,f=-9.3!) USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0373) USER MOD Single : A 65 MET CE :methyl -126:sc= -5.81! (180deg=-10.3!) USER MOD Single : A 69 ASN : amide:sc= -1.23! C(o=-1.2!,f=-2.2!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -20:sc= 1.12 USER MOD Single : A 77 LYS NZ :NH3+ -106:sc=-0.00022 (180deg=-0.128) USER MOD Single : A 80 SER OG : rot -106:sc= 0.377 USER MOD Single : A 90 SER OG : rot 56:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -7.305 -9.759 -2.396 1.00 0.00 N ATOM 72 CA HIS A 6 -6.976 -9.072 -1.114 1.00 0.00 C ATOM 73 C HIS A 6 -7.831 -7.811 -0.955 1.00 0.00 C ATOM 74 O HIS A 6 -7.378 -6.803 -0.449 1.00 0.00 O ATOM 75 CB HIS A 6 -5.497 -8.704 -1.232 1.00 0.00 C ATOM 76 CG HIS A 6 -4.666 -9.957 -1.214 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.857 -10.322 -2.279 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.505 -10.938 -0.268 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.252 -11.478 -1.952 1.00 0.00 C ATOM 80 NE2 HIS A 6 -3.613 -11.899 -0.736 1.00 0.00 N ATOM 0 HA HIS A 6 -7.173 -9.701 -0.246 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -5.321 -8.151 -2.155 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.207 -8.051 -0.409 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.996 -10.961 0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.559 -12.002 -2.594 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.302 -12.743 -0.255 1.00 0.00 H new ATOM 88 N THR A 7 -9.063 -7.859 -1.381 1.00 0.00 N ATOM 89 CA THR A 7 -9.943 -6.663 -1.252 1.00 0.00 C ATOM 90 C THR A 7 -10.609 -6.642 0.126 1.00 0.00 C ATOM 91 O THR A 7 -10.976 -7.669 0.664 1.00 0.00 O ATOM 92 CB THR A 7 -10.994 -6.823 -2.353 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.377 -6.641 -3.622 1.00 0.00 O ATOM 94 CG2 THR A 7 -12.097 -5.780 -2.165 1.00 0.00 C ATOM 0 H THR A 7 -9.498 -8.674 -1.813 1.00 0.00 H new ATOM 0 HA THR A 7 -9.388 -5.730 -1.351 1.00 0.00 H new ATOM 0 HB THR A 7 -11.430 -7.821 -2.299 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.047 -6.745 -4.329 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.844 -5.895 -2.950 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.568 -5.920 -1.192 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.666 -4.780 -2.219 1.00 0.00 H new ATOM 102 N CYS A 8 -10.766 -5.483 0.703 1.00 0.00 N ATOM 103 CA CYS A 8 -11.407 -5.400 2.047 1.00 0.00 C ATOM 104 C CYS A 8 -12.756 -6.116 2.036 1.00 0.00 C ATOM 105 O CYS A 8 -13.265 -6.490 0.998 1.00 0.00 O ATOM 106 CB CYS A 8 -11.605 -3.903 2.302 1.00 0.00 C ATOM 107 SG CYS A 8 -10.002 -3.065 2.254 1.00 0.00 S ATOM 0 H CYS A 8 -10.479 -4.590 0.303 1.00 0.00 H new ATOM 0 HA CYS A 8 -10.800 -5.872 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.271 -3.480 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.079 -3.748 3.271 1.00 0.00 H new ATOM 112 N ILE A 9 -13.348 -6.296 3.183 1.00 0.00 N ATOM 113 CA ILE A 9 -14.673 -6.971 3.243 1.00 0.00 C ATOM 114 C ILE A 9 -15.767 -5.945 2.947 1.00 0.00 C ATOM 115 O ILE A 9 -16.813 -5.935 3.566 1.00 0.00 O ATOM 116 CB ILE A 9 -14.789 -7.492 4.676 1.00 0.00 C ATOM 117 CG1 ILE A 9 -13.825 -8.665 4.869 1.00 0.00 C ATOM 118 CG2 ILE A 9 -16.220 -7.962 4.938 1.00 0.00 C ATOM 119 CD1 ILE A 9 -14.016 -9.676 3.737 1.00 0.00 C ATOM 0 H ILE A 9 -12.970 -6.004 4.084 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.775 -7.779 2.518 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.538 -6.693 5.373 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.796 -8.306 4.880 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -14.006 -9.143 5.832 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -16.300 -8.333 5.960 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -16.908 -7.128 4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -16.474 -8.761 4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -13.329 -10.511 3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.042 -10.044 3.747 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.813 -9.194 2.781 1.00 0.00 H new ATOM 131 N ASP A 10 -15.518 -5.068 2.010 1.00 0.00 N ATOM 132 CA ASP A 10 -16.521 -4.019 1.668 1.00 0.00 C ATOM 133 C ASP A 10 -16.490 -2.917 2.728 1.00 0.00 C ATOM 134 O ASP A 10 -17.513 -2.404 3.137 1.00 0.00 O ATOM 135 CB ASP A 10 -17.876 -4.730 1.664 1.00 0.00 C ATOM 136 CG ASP A 10 -18.756 -4.147 0.556 1.00 0.00 C ATOM 137 OD1 ASP A 10 -18.624 -4.588 -0.573 1.00 0.00 O ATOM 138 OD2 ASP A 10 -19.547 -3.268 0.857 1.00 0.00 O ATOM 0 H ASP A 10 -14.657 -5.034 1.464 1.00 0.00 H new ATOM 0 HA ASP A 10 -16.319 -3.550 0.705 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -17.737 -5.800 1.507 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.364 -4.610 2.631 1.00 0.00 H new ATOM 143 N THR A 11 -15.318 -2.549 3.173 1.00 0.00 N ATOM 144 CA THR A 11 -15.216 -1.482 4.206 1.00 0.00 C ATOM 145 C THR A 11 -15.493 -0.118 3.575 1.00 0.00 C ATOM 146 O THR A 11 -15.786 -0.016 2.401 1.00 0.00 O ATOM 147 CB THR A 11 -13.771 -1.553 4.718 1.00 0.00 C ATOM 148 OG1 THR A 11 -13.729 -1.098 6.064 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.865 -0.671 3.853 1.00 0.00 C ATOM 0 H THR A 11 -14.429 -2.942 2.865 1.00 0.00 H new ATOM 0 HA THR A 11 -15.937 -1.617 5.012 1.00 0.00 H new ATOM 0 HB THR A 11 -13.420 -2.584 4.665 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.808 -1.143 6.396 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.841 -0.727 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.897 -1.019 2.820 1.00 0.00 H new ATOM 0 HG23 THR A 11 -13.211 0.362 3.899 1.00 0.00 H new ATOM 157 N ASN A 12 -15.382 0.937 4.335 1.00 0.00 N ATOM 158 CA ASN A 12 -15.621 2.283 3.752 1.00 0.00 C ATOM 159 C ASN A 12 -14.418 2.656 2.891 1.00 0.00 C ATOM 160 O ASN A 12 -13.335 2.889 3.386 1.00 0.00 O ATOM 161 CB ASN A 12 -15.745 3.224 4.951 1.00 0.00 C ATOM 162 CG ASN A 12 -16.195 4.605 4.469 1.00 0.00 C ATOM 163 OD1 ASN A 12 -16.722 4.742 3.384 1.00 0.00 O ATOM 164 ND2 ASN A 12 -16.007 5.643 5.239 1.00 0.00 N ATOM 0 H ASN A 12 -15.138 0.924 5.325 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.511 2.330 3.125 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.463 2.825 5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.788 3.301 5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -16.303 6.568 4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.564 5.528 6.151 1.00 0.00 H new ATOM 171 N VAL A 13 -14.594 2.692 1.601 1.00 0.00 N ATOM 172 CA VAL A 13 -13.450 3.025 0.711 1.00 0.00 C ATOM 173 C VAL A 13 -13.816 4.169 -0.235 1.00 0.00 C ATOM 174 O VAL A 13 -13.927 3.979 -1.431 1.00 0.00 O ATOM 175 CB VAL A 13 -13.179 1.735 -0.067 1.00 0.00 C ATOM 176 CG1 VAL A 13 -12.139 1.995 -1.158 1.00 0.00 C ATOM 177 CG2 VAL A 13 -12.651 0.667 0.894 1.00 0.00 C ATOM 0 H VAL A 13 -15.477 2.506 1.126 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.575 3.360 1.267 1.00 0.00 H new ATOM 0 HB VAL A 13 -14.105 1.391 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.950 1.073 -1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -12.513 2.756 -1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.212 2.341 -0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.457 -0.254 0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.727 1.017 1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -13.393 0.476 1.669 1.00 0.00 H new ATOM 187 N PRO A 14 -13.985 5.331 0.336 1.00 0.00 N ATOM 188 CA PRO A 14 -14.332 6.527 -0.466 1.00 0.00 C ATOM 189 C PRO A 14 -13.275 6.753 -1.550 1.00 0.00 C ATOM 190 O PRO A 14 -12.100 6.528 -1.340 1.00 0.00 O ATOM 191 CB PRO A 14 -14.323 7.672 0.548 1.00 0.00 C ATOM 192 CG PRO A 14 -14.440 7.019 1.891 1.00 0.00 C ATOM 193 CD PRO A 14 -13.874 5.631 1.765 1.00 0.00 C ATOM 0 HA PRO A 14 -15.290 6.436 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.405 8.255 0.474 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.151 8.358 0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.896 7.589 2.644 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.481 6.982 2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.838 5.590 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.434 4.916 2.368 1.00 0.00 H new ATOM 201 N ASP A 15 -13.682 7.193 -2.709 1.00 0.00 N ATOM 202 CA ASP A 15 -12.697 7.426 -3.804 1.00 0.00 C ATOM 203 C ASP A 15 -11.470 8.172 -3.272 1.00 0.00 C ATOM 204 O ASP A 15 -11.444 8.614 -2.140 1.00 0.00 O ATOM 205 CB ASP A 15 -13.442 8.284 -4.828 1.00 0.00 C ATOM 206 CG ASP A 15 -14.012 7.388 -5.929 1.00 0.00 C ATOM 207 OD1 ASP A 15 -14.378 6.266 -5.622 1.00 0.00 O ATOM 208 OD2 ASP A 15 -14.070 7.840 -7.061 1.00 0.00 O ATOM 0 H ASP A 15 -14.652 7.401 -2.945 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.335 6.493 -4.235 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.246 8.834 -4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.766 9.023 -5.259 1.00 0.00 H new ATOM 213 N ASN A 16 -10.458 8.315 -4.086 1.00 0.00 N ATOM 214 CA ASN A 16 -9.224 9.035 -3.646 1.00 0.00 C ATOM 215 C ASN A 16 -8.416 8.183 -2.663 1.00 0.00 C ATOM 216 O ASN A 16 -7.362 8.583 -2.211 1.00 0.00 O ATOM 217 CB ASN A 16 -9.718 10.314 -2.967 1.00 0.00 C ATOM 218 CG ASN A 16 -10.846 10.937 -3.796 1.00 0.00 C ATOM 219 OD1 ASN A 16 -11.139 10.484 -4.883 1.00 0.00 O ATOM 220 ND2 ASN A 16 -11.491 11.968 -3.322 1.00 0.00 N ATOM 0 H ASN A 16 -10.432 7.962 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.564 9.250 -4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.074 10.089 -1.962 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.896 11.023 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.242 12.394 -3.865 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.244 12.348 -2.408 1.00 0.00 H new ATOM 227 N ALA A 17 -8.890 7.013 -2.329 1.00 0.00 N ATOM 228 CA ALA A 17 -8.127 6.154 -1.375 1.00 0.00 C ATOM 229 C ALA A 17 -8.165 4.691 -1.824 1.00 0.00 C ATOM 230 O ALA A 17 -9.068 4.265 -2.515 1.00 0.00 O ATOM 231 CB ALA A 17 -8.829 6.320 -0.024 1.00 0.00 C ATOM 0 H ALA A 17 -9.765 6.616 -2.671 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.077 6.441 -1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.321 5.715 0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.801 7.368 0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.866 5.995 -0.110 1.00 0.00 H new ATOM 237 N ALA A 18 -7.192 3.919 -1.424 1.00 0.00 N ATOM 238 CA ALA A 18 -7.167 2.481 -1.812 1.00 0.00 C ATOM 239 C ALA A 18 -7.083 1.616 -0.554 1.00 0.00 C ATOM 240 O ALA A 18 -6.299 1.875 0.337 1.00 0.00 O ATOM 241 CB ALA A 18 -5.908 2.319 -2.664 1.00 0.00 C ATOM 0 H ALA A 18 -6.411 4.224 -0.843 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.060 2.177 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.820 1.282 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.973 2.969 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.032 2.590 -2.074 1.00 0.00 H new ATOM 247 N CYS A 19 -7.890 0.594 -0.466 1.00 0.00 N ATOM 248 CA CYS A 19 -7.854 -0.272 0.746 1.00 0.00 C ATOM 249 C CYS A 19 -7.367 -1.675 0.378 1.00 0.00 C ATOM 250 O CYS A 19 -7.814 -2.269 -0.581 1.00 0.00 O ATOM 251 CB CYS A 19 -9.300 -0.294 1.262 1.00 0.00 C ATOM 252 SG CYS A 19 -10.154 -1.789 0.695 1.00 0.00 S ATOM 0 H CYS A 19 -8.569 0.322 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.168 0.099 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.304 -0.257 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.831 0.591 0.911 1.00 0.00 H new ATOM 257 N TYR A 20 -6.450 -2.205 1.137 1.00 0.00 N ATOM 258 CA TYR A 20 -5.932 -3.570 0.831 1.00 0.00 C ATOM 259 C TYR A 20 -6.121 -4.497 2.035 1.00 0.00 C ATOM 260 O TYR A 20 -5.816 -4.145 3.157 1.00 0.00 O ATOM 261 CB TYR A 20 -4.445 -3.372 0.534 1.00 0.00 C ATOM 262 CG TYR A 20 -3.880 -4.639 -0.061 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.779 -5.796 0.723 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.455 -4.658 -1.395 1.00 0.00 C ATOM 265 CE1 TYR A 20 -3.253 -6.971 0.172 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.929 -5.834 -1.945 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.828 -6.989 -1.162 1.00 0.00 C ATOM 268 OH TYR A 20 -2.309 -8.147 -1.704 1.00 0.00 O ATOM 0 H TYR A 20 -6.037 -1.755 1.954 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.458 -4.031 -0.005 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.308 -2.540 -0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.911 -3.117 1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.107 -5.782 1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.533 -3.766 -2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.175 -7.863 0.776 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.601 -5.849 -2.974 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.013 -8.625 -2.190 1.00 0.00 H new ATOM 278 N ARG A 21 -6.618 -5.683 1.808 1.00 0.00 N ATOM 279 CA ARG A 21 -6.825 -6.636 2.937 1.00 0.00 C ATOM 280 C ARG A 21 -5.608 -7.557 3.074 1.00 0.00 C ATOM 281 O ARG A 21 -5.085 -8.058 2.098 1.00 0.00 O ATOM 282 CB ARG A 21 -8.066 -7.441 2.552 1.00 0.00 C ATOM 283 CG ARG A 21 -8.232 -8.617 3.517 1.00 0.00 C ATOM 284 CD ARG A 21 -8.389 -9.915 2.719 1.00 0.00 C ATOM 285 NE ARG A 21 -9.638 -10.536 3.239 1.00 0.00 N ATOM 286 CZ ARG A 21 -9.904 -11.788 2.979 1.00 0.00 C ATOM 287 NH1 ARG A 21 -9.074 -12.496 2.262 1.00 0.00 N ATOM 288 NH2 ARG A 21 -10.999 -12.330 3.435 1.00 0.00 N ATOM 0 H ARG A 21 -6.890 -6.033 0.889 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.951 -6.128 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.950 -6.804 2.583 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.972 -7.806 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.366 -8.685 4.176 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.104 -8.460 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.463 -9.715 1.650 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.532 -10.573 2.862 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.287 -9.983 3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.218 -12.071 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.281 -13.474 2.059 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.648 -11.776 3.995 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.207 -13.308 3.232 1.00 0.00 H new ATOM 302 N TYR A 22 -5.153 -7.782 4.276 1.00 0.00 N ATOM 303 CA TYR A 22 -3.968 -8.670 4.467 1.00 0.00 C ATOM 304 C TYR A 22 -4.374 -10.138 4.310 1.00 0.00 C ATOM 305 O TYR A 22 -5.492 -10.451 3.953 1.00 0.00 O ATOM 306 CB TYR A 22 -3.488 -8.397 5.892 1.00 0.00 C ATOM 307 CG TYR A 22 -2.437 -7.312 5.869 1.00 0.00 C ATOM 308 CD1 TYR A 22 -1.362 -7.398 4.979 1.00 0.00 C ATOM 309 CD2 TYR A 22 -2.538 -6.221 6.742 1.00 0.00 C ATOM 310 CE1 TYR A 22 -0.388 -6.393 4.958 1.00 0.00 C ATOM 311 CE2 TYR A 22 -1.565 -5.216 6.721 1.00 0.00 C ATOM 312 CZ TYR A 22 -0.489 -5.303 5.829 1.00 0.00 C ATOM 313 OH TYR A 22 0.472 -4.311 5.809 1.00 0.00 O ATOM 0 H TYR A 22 -5.548 -7.392 5.132 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.188 -8.476 3.731 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.327 -8.093 6.518 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.077 -9.307 6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.283 -8.240 4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.367 -6.156 7.431 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.441 -6.459 4.269 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.644 -4.374 7.392 1.00 0.00 H new ATOM 0 HH TYR A 22 0.251 -3.628 6.475 1.00 0.00 H new ATOM 323 N LEU A 23 -3.468 -11.040 4.573 1.00 0.00 N ATOM 324 CA LEU A 23 -3.791 -12.489 4.437 1.00 0.00 C ATOM 325 C LEU A 23 -4.683 -12.954 5.592 1.00 0.00 C ATOM 326 O LEU A 23 -5.404 -13.923 5.478 1.00 0.00 O ATOM 327 CB LEU A 23 -2.439 -13.202 4.481 1.00 0.00 C ATOM 328 CG LEU A 23 -1.987 -13.529 3.056 1.00 0.00 C ATOM 329 CD1 LEU A 23 -0.589 -12.957 2.818 1.00 0.00 C ATOM 330 CD2 LEU A 23 -1.953 -15.048 2.869 1.00 0.00 C ATOM 0 H LEU A 23 -2.516 -10.835 4.877 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.336 -12.702 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.699 -12.571 4.973 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.518 -14.117 5.068 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.685 -13.088 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.268 -13.191 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.611 -11.875 2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.110 -13.397 3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.631 -15.283 1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.255 -15.487 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.949 -15.458 3.038 1.00 0.00 H new ATOM 342 N ASP A 24 -4.634 -12.274 6.705 1.00 0.00 N ATOM 343 CA ASP A 24 -5.477 -12.687 7.863 1.00 0.00 C ATOM 344 C ASP A 24 -6.934 -12.269 7.640 1.00 0.00 C ATOM 345 O ASP A 24 -7.765 -12.394 8.517 1.00 0.00 O ATOM 346 CB ASP A 24 -4.887 -11.950 9.064 1.00 0.00 C ATOM 347 CG ASP A 24 -3.775 -12.797 9.687 1.00 0.00 C ATOM 348 OD1 ASP A 24 -3.850 -14.010 9.579 1.00 0.00 O ATOM 349 OD2 ASP A 24 -2.868 -12.218 10.263 1.00 0.00 O ATOM 0 H ASP A 24 -4.049 -11.453 6.862 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.478 -13.768 8.006 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.491 -10.983 8.752 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.665 -11.753 9.801 1.00 0.00 H new ATOM 354 N GLY A 25 -7.252 -11.777 6.473 1.00 0.00 N ATOM 355 CA GLY A 25 -8.657 -11.358 6.204 1.00 0.00 C ATOM 356 C GLY A 25 -8.899 -9.968 6.791 1.00 0.00 C ATOM 357 O GLY A 25 -10.001 -9.458 6.763 1.00 0.00 O ATOM 0 H GLY A 25 -6.602 -11.648 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.845 -11.348 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.351 -12.075 6.643 1.00 0.00 H new ATOM 361 N THR A 26 -7.880 -9.355 7.326 1.00 0.00 N ATOM 362 CA THR A 26 -8.061 -7.997 7.919 1.00 0.00 C ATOM 363 C THR A 26 -8.285 -6.963 6.812 1.00 0.00 C ATOM 364 O THR A 26 -8.026 -7.216 5.653 1.00 0.00 O ATOM 365 CB THR A 26 -6.758 -7.705 8.669 1.00 0.00 C ATOM 366 OG1 THR A 26 -5.763 -7.295 7.742 1.00 0.00 O ATOM 367 CG2 THR A 26 -6.290 -8.966 9.399 1.00 0.00 C ATOM 0 H THR A 26 -6.934 -9.732 7.379 1.00 0.00 H new ATOM 0 HA THR A 26 -8.927 -7.951 8.580 1.00 0.00 H new ATOM 0 HB THR A 26 -6.928 -6.911 9.396 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.140 -6.679 8.182 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.363 -8.755 9.932 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.054 -9.279 10.111 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.119 -9.763 8.675 1.00 0.00 H new ATOM 375 N GLU A 27 -8.766 -5.801 7.160 1.00 0.00 N ATOM 376 CA GLU A 27 -9.006 -4.755 6.126 1.00 0.00 C ATOM 377 C GLU A 27 -8.091 -3.553 6.366 1.00 0.00 C ATOM 378 O GLU A 27 -7.666 -3.295 7.474 1.00 0.00 O ATOM 379 CB GLU A 27 -10.471 -4.356 6.300 1.00 0.00 C ATOM 380 CG GLU A 27 -11.367 -5.398 5.628 1.00 0.00 C ATOM 381 CD GLU A 27 -11.109 -6.771 6.251 1.00 0.00 C ATOM 382 OE1 GLU A 27 -11.165 -6.869 7.466 1.00 0.00 O ATOM 383 OE2 GLU A 27 -10.860 -7.701 5.501 1.00 0.00 O ATOM 0 H GLU A 27 -9.003 -5.531 8.115 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.798 -5.115 5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.715 -4.280 7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.646 -3.373 5.862 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.415 -5.124 5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.166 -5.429 4.557 1.00 0.00 H new ATOM 390 N GLU A 28 -7.785 -2.814 5.334 1.00 0.00 N ATOM 391 CA GLU A 28 -6.898 -1.629 5.507 1.00 0.00 C ATOM 392 C GLU A 28 -7.301 -0.518 4.531 1.00 0.00 C ATOM 393 O GLU A 28 -7.518 -0.757 3.358 1.00 0.00 O ATOM 394 CB GLU A 28 -5.492 -2.137 5.190 1.00 0.00 C ATOM 395 CG GLU A 28 -4.462 -1.080 5.594 1.00 0.00 C ATOM 396 CD GLU A 28 -4.231 -1.143 7.105 1.00 0.00 C ATOM 397 OE1 GLU A 28 -5.174 -0.895 7.839 1.00 0.00 O ATOM 398 OE2 GLU A 28 -3.116 -1.439 7.502 1.00 0.00 O ATOM 0 H GLU A 28 -8.110 -2.979 4.381 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.963 -1.208 6.510 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.302 -3.068 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.405 -2.356 4.126 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.524 -1.250 5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.813 -0.088 5.310 1.00 0.00 H new ATOM 405 N TRP A 29 -7.399 0.691 5.005 1.00 0.00 N ATOM 406 CA TRP A 29 -7.784 1.820 4.108 1.00 0.00 C ATOM 407 C TRP A 29 -6.563 2.702 3.845 1.00 0.00 C ATOM 408 O TRP A 29 -5.959 3.227 4.760 1.00 0.00 O ATOM 409 CB TRP A 29 -8.838 2.589 4.905 1.00 0.00 C ATOM 410 CG TRP A 29 -9.653 3.482 4.019 1.00 0.00 C ATOM 411 CD1 TRP A 29 -10.450 4.473 4.480 1.00 0.00 C ATOM 412 CD2 TRP A 29 -9.782 3.498 2.563 1.00 0.00 C ATOM 413 NE1 TRP A 29 -11.059 5.094 3.410 1.00 0.00 N ATOM 414 CE2 TRP A 29 -10.680 4.536 2.208 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.221 2.732 1.523 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -11.008 4.803 0.879 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -9.553 3.002 0.183 1.00 0.00 C ATOM 418 CH2 TRP A 29 -10.443 4.033 -0.136 1.00 0.00 C ATOM 0 H TRP A 29 -7.229 0.949 5.977 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.158 1.490 3.139 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -9.494 1.885 5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -8.349 3.186 5.675 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.587 4.735 5.519 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -11.712 5.873 3.498 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -8.532 1.933 1.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -11.695 5.601 0.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -9.117 2.408 -0.607 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -10.692 4.232 -1.168 1.00 0.00 H new ATOM 429 N ARG A 30 -6.190 2.871 2.609 1.00 0.00 N ATOM 430 CA ARG A 30 -5.003 3.725 2.308 1.00 0.00 C ATOM 431 C ARG A 30 -5.387 4.840 1.333 1.00 0.00 C ATOM 432 O ARG A 30 -6.378 4.755 0.639 1.00 0.00 O ATOM 433 CB ARG A 30 -3.981 2.780 1.673 1.00 0.00 C ATOM 434 CG ARG A 30 -3.746 1.586 2.602 1.00 0.00 C ATOM 435 CD ARG A 30 -2.277 1.553 3.028 1.00 0.00 C ATOM 436 NE ARG A 30 -2.310 1.352 4.504 1.00 0.00 N ATOM 437 CZ ARG A 30 -2.573 2.357 5.296 1.00 0.00 C ATOM 438 NH1 ARG A 30 -2.814 3.538 4.797 1.00 0.00 N ATOM 439 NH2 ARG A 30 -2.594 2.177 6.589 1.00 0.00 N ATOM 0 H ARG A 30 -6.650 2.459 1.797 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.606 4.209 3.201 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.341 2.435 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.043 3.307 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.389 1.662 3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.009 0.659 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.740 0.745 2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.769 2.481 2.767 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.127 0.429 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.797 3.678 3.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.019 4.321 5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.405 1.253 6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.799 2.960 7.210 1.00 0.00 H new ATOM 453 N CYS A 31 -4.608 5.886 1.274 1.00 0.00 N ATOM 454 CA CYS A 31 -4.937 6.999 0.339 1.00 0.00 C ATOM 455 C CYS A 31 -3.743 7.304 -0.568 1.00 0.00 C ATOM 456 O CYS A 31 -2.616 6.960 -0.268 1.00 0.00 O ATOM 457 CB CYS A 31 -5.257 8.199 1.232 1.00 0.00 C ATOM 458 SG CYS A 31 -6.728 9.036 0.588 1.00 0.00 S ATOM 0 H CYS A 31 -3.763 6.018 1.830 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.773 6.749 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.429 7.870 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.412 8.887 1.255 1.00 0.00 H new ATOM 463 N LEU A 32 -3.983 7.943 -1.680 1.00 0.00 N ATOM 464 CA LEU A 32 -2.867 8.268 -2.613 1.00 0.00 C ATOM 465 C LEU A 32 -1.822 9.140 -1.912 1.00 0.00 C ATOM 466 O LEU A 32 -1.956 9.475 -0.752 1.00 0.00 O ATOM 467 CB LEU A 32 -3.523 9.036 -3.764 1.00 0.00 C ATOM 468 CG LEU A 32 -4.763 8.280 -4.251 1.00 0.00 C ATOM 469 CD1 LEU A 32 -5.140 8.772 -5.650 1.00 0.00 C ATOM 470 CD2 LEU A 32 -4.465 6.779 -4.305 1.00 0.00 C ATOM 0 H LEU A 32 -4.906 8.255 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.349 7.374 -2.961 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.802 10.036 -3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.814 9.157 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.589 8.460 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.022 8.235 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.355 9.840 -5.614 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.311 8.592 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.349 6.245 -4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.638 6.597 -4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.195 6.426 -3.310 1.00 0.00 H new ATOM 482 N LEU A 33 -0.782 9.508 -2.609 1.00 0.00 N ATOM 483 CA LEU A 33 0.274 10.357 -1.986 1.00 0.00 C ATOM 484 C LEU A 33 -0.199 11.809 -1.898 1.00 0.00 C ATOM 485 O LEU A 33 0.058 12.500 -0.933 1.00 0.00 O ATOM 486 CB LEU A 33 1.478 10.241 -2.921 1.00 0.00 C ATOM 487 CG LEU A 33 1.624 8.793 -3.392 1.00 0.00 C ATOM 488 CD1 LEU A 33 1.281 8.700 -4.880 1.00 0.00 C ATOM 489 CD2 LEU A 33 3.064 8.327 -3.172 1.00 0.00 C ATOM 0 H LEU A 33 -0.617 9.257 -3.584 1.00 0.00 H new ATOM 0 HA LEU A 33 0.514 10.039 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.350 10.902 -3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.384 10.559 -2.405 1.00 0.00 H new ATOM 0 HG LEU A 33 0.945 8.158 -2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.386 7.668 -5.214 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.254 9.030 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.958 9.336 -5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.168 7.295 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.743 8.963 -3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.309 8.390 -2.112 1.00 0.00 H new ATOM 501 N THR A 34 -0.894 12.278 -2.900 1.00 0.00 N ATOM 502 CA THR A 34 -1.382 13.685 -2.874 1.00 0.00 C ATOM 503 C THR A 34 -2.665 13.781 -2.042 1.00 0.00 C ATOM 504 O THR A 34 -3.324 14.800 -2.015 1.00 0.00 O ATOM 505 CB THR A 34 -1.664 14.035 -4.336 1.00 0.00 C ATOM 506 OG1 THR A 34 -0.977 13.121 -5.180 1.00 0.00 O ATOM 507 CG2 THR A 34 -1.183 15.458 -4.625 1.00 0.00 C ATOM 0 H THR A 34 -1.144 11.747 -3.734 1.00 0.00 H new ATOM 0 HA THR A 34 -0.659 14.366 -2.426 1.00 0.00 H new ATOM 0 HB THR A 34 -2.736 13.971 -4.525 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.158 13.342 -6.117 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.385 15.706 -5.667 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.710 16.159 -3.977 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.111 15.525 -4.437 1.00 0.00 H new ATOM 515 N PHE A 35 -3.024 12.724 -1.365 1.00 0.00 N ATOM 516 CA PHE A 35 -4.262 12.757 -0.535 1.00 0.00 C ATOM 517 C PHE A 35 -3.970 12.254 0.880 1.00 0.00 C ATOM 518 O PHE A 35 -3.267 11.281 1.071 1.00 0.00 O ATOM 519 CB PHE A 35 -5.237 11.813 -1.243 1.00 0.00 C ATOM 520 CG PHE A 35 -6.542 12.528 -1.493 1.00 0.00 C ATOM 521 CD1 PHE A 35 -6.554 13.733 -2.203 1.00 0.00 C ATOM 522 CD2 PHE A 35 -7.742 11.986 -1.011 1.00 0.00 C ATOM 523 CE1 PHE A 35 -7.765 14.398 -2.435 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.951 12.650 -1.242 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.963 13.855 -1.954 1.00 0.00 C ATOM 0 H PHE A 35 -2.514 11.840 -1.351 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.663 13.766 -0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.810 11.474 -2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.408 10.926 -0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.629 14.151 -2.573 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.733 11.056 -0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.775 15.328 -2.984 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.876 12.233 -0.871 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.897 14.367 -2.133 1.00 0.00 H new ATOM 535 N LYS A 36 -4.510 12.906 1.872 1.00 0.00 N ATOM 536 CA LYS A 36 -4.272 12.461 3.275 1.00 0.00 C ATOM 537 C LYS A 36 -5.608 12.142 3.946 1.00 0.00 C ATOM 538 O LYS A 36 -6.522 12.942 3.939 1.00 0.00 O ATOM 539 CB LYS A 36 -3.594 13.650 3.958 1.00 0.00 C ATOM 540 CG LYS A 36 -2.109 13.345 4.160 1.00 0.00 C ATOM 541 CD LYS A 36 -1.484 14.421 5.052 1.00 0.00 C ATOM 542 CE LYS A 36 -1.958 14.227 6.494 1.00 0.00 C ATOM 543 NZ LYS A 36 -1.826 15.570 7.125 1.00 0.00 N ATOM 0 H LYS A 36 -5.106 13.728 1.772 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.659 11.561 3.333 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.712 14.547 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.069 13.850 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.987 12.363 4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.599 13.314 3.197 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.397 14.362 5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.765 15.412 4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.989 13.875 6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.351 13.485 7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.133 15.519 8.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.833 15.876 7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.420 16.254 6.614 1.00 0.00 H new ATOM 557 N GLU A 37 -5.734 10.978 4.523 1.00 0.00 N ATOM 558 CA GLU A 37 -7.020 10.617 5.185 1.00 0.00 C ATOM 559 C GLU A 37 -6.957 10.924 6.682 1.00 0.00 C ATOM 560 O GLU A 37 -6.163 10.364 7.410 1.00 0.00 O ATOM 561 CB GLU A 37 -7.177 9.114 4.949 1.00 0.00 C ATOM 562 CG GLU A 37 -8.431 8.858 4.108 1.00 0.00 C ATOM 563 CD GLU A 37 -8.947 7.443 4.380 1.00 0.00 C ATOM 564 OE1 GLU A 37 -8.141 6.595 4.721 1.00 0.00 O ATOM 565 OE2 GLU A 37 -10.143 7.234 4.242 1.00 0.00 O ATOM 0 H GLU A 37 -5.006 10.265 4.565 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.861 11.184 4.786 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.297 8.721 4.439 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.252 8.591 5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.201 9.590 4.351 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.202 8.976 3.049 1.00 0.00 H new ATOM 572 N GLU A 38 -7.795 11.812 7.145 1.00 0.00 N ATOM 573 CA GLU A 38 -7.790 12.157 8.596 1.00 0.00 C ATOM 574 C GLU A 38 -9.224 12.313 9.107 1.00 0.00 C ATOM 575 O GLU A 38 -9.860 13.328 8.903 1.00 0.00 O ATOM 576 CB GLU A 38 -7.042 13.488 8.684 1.00 0.00 C ATOM 577 CG GLU A 38 -5.820 13.327 9.589 1.00 0.00 C ATOM 578 CD GLU A 38 -5.380 14.699 10.104 1.00 0.00 C ATOM 579 OE1 GLU A 38 -4.937 15.498 9.295 1.00 0.00 O ATOM 580 OE2 GLU A 38 -5.497 14.928 11.296 1.00 0.00 O ATOM 0 H GLU A 38 -8.482 12.313 6.582 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.319 11.384 9.203 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.732 13.809 7.690 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.700 14.262 9.078 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.059 12.672 10.427 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.006 12.856 9.038 1.00 0.00 H new ATOM 587 N GLY A 39 -9.741 11.314 9.771 1.00 0.00 N ATOM 588 CA GLY A 39 -11.134 11.407 10.296 1.00 0.00 C ATOM 589 C GLY A 39 -12.080 10.609 9.395 1.00 0.00 C ATOM 590 O GLY A 39 -13.276 10.821 9.394 1.00 0.00 O ATOM 0 H GLY A 39 -9.259 10.438 9.972 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.175 11.022 11.315 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.449 12.450 10.337 1.00 0.00 H new ATOM 594 N GLY A 40 -11.555 9.692 8.628 1.00 0.00 N ATOM 595 CA GLY A 40 -12.427 8.885 7.730 1.00 0.00 C ATOM 596 C GLY A 40 -12.531 9.570 6.368 1.00 0.00 C ATOM 597 O GLY A 40 -13.050 9.016 5.419 1.00 0.00 O ATOM 0 H GLY A 40 -10.561 9.468 8.585 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.017 7.882 7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -13.418 8.776 8.170 1.00 0.00 H new ATOM 601 N LYS A 41 -12.037 10.773 6.263 1.00 0.00 N ATOM 602 CA LYS A 41 -12.101 11.496 4.961 1.00 0.00 C ATOM 603 C LYS A 41 -10.685 11.820 4.477 1.00 0.00 C ATOM 604 O LYS A 41 -9.795 12.072 5.265 1.00 0.00 O ATOM 605 CB LYS A 41 -12.875 12.780 5.258 1.00 0.00 C ATOM 606 CG LYS A 41 -14.175 12.793 4.450 1.00 0.00 C ATOM 607 CD LYS A 41 -13.923 13.434 3.085 1.00 0.00 C ATOM 608 CE LYS A 41 -14.746 12.708 2.019 1.00 0.00 C ATOM 609 NZ LYS A 41 -14.878 13.685 0.903 1.00 0.00 N ATOM 0 H LYS A 41 -11.591 11.287 7.023 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.581 10.907 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.096 12.845 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -12.268 13.649 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.546 11.776 4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.944 13.348 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.194 14.490 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -12.863 13.383 2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.248 11.796 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -15.722 12.416 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -15.431 13.259 0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.362 14.540 1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.933 13.940 0.551 1.00 0.00 H new ATOM 623 N CYS A 42 -10.467 11.809 3.193 1.00 0.00 N ATOM 624 CA CYS A 42 -9.105 12.112 2.673 1.00 0.00 C ATOM 625 C CYS A 42 -9.108 13.431 1.900 1.00 0.00 C ATOM 626 O CYS A 42 -10.033 13.741 1.177 1.00 0.00 O ATOM 627 CB CYS A 42 -8.763 10.945 1.747 1.00 0.00 C ATOM 628 SG CYS A 42 -6.980 10.630 1.803 1.00 0.00 S ATOM 0 H CYS A 42 -11.170 11.604 2.483 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.376 12.222 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.310 10.053 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.070 11.175 0.727 1.00 0.00 H new ATOM 633 N VAL A 43 -8.075 14.212 2.051 1.00 0.00 N ATOM 634 CA VAL A 43 -8.004 15.515 1.333 1.00 0.00 C ATOM 635 C VAL A 43 -6.656 15.649 0.627 1.00 0.00 C ATOM 636 O VAL A 43 -5.742 14.896 0.891 1.00 0.00 O ATOM 637 CB VAL A 43 -8.137 16.574 2.426 1.00 0.00 C ATOM 638 CG1 VAL A 43 -9.346 16.255 3.305 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.868 16.576 3.286 1.00 0.00 C ATOM 0 H VAL A 43 -7.272 14.002 2.644 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.778 15.612 0.572 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.272 17.554 1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.439 17.012 4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.249 16.250 2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.213 15.275 3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.959 17.331 4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.736 15.595 3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.005 16.804 2.660 1.00 0.00 H new ATOM 649 N PRO A 44 -6.573 16.616 -0.245 1.00 0.00 N ATOM 650 CA PRO A 44 -5.312 16.851 -0.985 1.00 0.00 C ATOM 651 C PRO A 44 -4.169 17.059 0.010 1.00 0.00 C ATOM 652 O PRO A 44 -4.325 17.721 1.017 1.00 0.00 O ATOM 653 CB PRO A 44 -5.582 18.126 -1.784 1.00 0.00 C ATOM 654 CG PRO A 44 -7.072 18.266 -1.828 1.00 0.00 C ATOM 655 CD PRO A 44 -7.627 17.561 -0.617 1.00 0.00 C ATOM 0 HA PRO A 44 -5.024 16.019 -1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.121 18.992 -1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.165 18.055 -2.789 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.359 19.318 -1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.472 17.829 -2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.839 18.261 0.191 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.561 17.048 -0.847 1.00 0.00 H new ATOM 663 N ALA A 45 -3.024 16.498 -0.254 1.00 0.00 N ATOM 664 CA ALA A 45 -1.884 16.666 0.688 1.00 0.00 C ATOM 665 C ALA A 45 -0.785 17.516 0.047 1.00 0.00 C ATOM 666 O ALA A 45 -1.007 18.206 -0.927 1.00 0.00 O ATOM 667 CB ALA A 45 -1.379 15.246 0.955 1.00 0.00 C ATOM 0 H ALA A 45 -2.828 15.932 -1.079 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.179 17.174 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.535 15.283 1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.180 14.652 1.395 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.062 14.790 0.017 1.00 0.00 H new ATOM 673 N SER A 46 0.404 17.469 0.587 1.00 0.00 N ATOM 674 CA SER A 46 1.518 18.273 0.009 1.00 0.00 C ATOM 675 C SER A 46 2.802 18.046 0.812 1.00 0.00 C ATOM 676 O SER A 46 3.881 17.952 0.261 1.00 0.00 O ATOM 677 CB SER A 46 1.061 19.727 0.129 1.00 0.00 C ATOM 678 OG SER A 46 2.079 20.581 -0.376 1.00 0.00 O ATOM 0 H SER A 46 0.651 16.909 1.403 1.00 0.00 H new ATOM 0 HA SER A 46 1.735 17.999 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.135 19.877 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.850 19.969 1.171 1.00 0.00 H new ATOM 0 HG SER A 46 1.789 21.514 -0.302 1.00 0.00 H new ATOM 684 N ASN A 47 2.694 17.959 2.108 1.00 0.00 N ATOM 685 CA ASN A 47 3.907 17.738 2.947 1.00 0.00 C ATOM 686 C ASN A 47 4.200 16.242 3.074 1.00 0.00 C ATOM 687 O ASN A 47 5.108 15.835 3.772 1.00 0.00 O ATOM 688 CB ASN A 47 3.558 18.336 4.310 1.00 0.00 C ATOM 689 CG ASN A 47 3.252 19.827 4.151 1.00 0.00 C ATOM 690 OD1 ASN A 47 4.127 20.606 3.827 1.00 0.00 O ATOM 691 ND2 ASN A 47 2.040 20.259 4.369 1.00 0.00 N ATOM 0 H ASN A 47 1.817 18.031 2.624 1.00 0.00 H new ATOM 0 HA ASN A 47 4.797 18.197 2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.697 17.821 4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.387 18.196 5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.826 21.251 4.268 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.306 19.604 4.641 1.00 0.00 H new ATOM 698 N VAL A 48 3.439 15.418 2.407 1.00 0.00 N ATOM 699 CA VAL A 48 3.677 13.947 2.492 1.00 0.00 C ATOM 700 C VAL A 48 5.119 13.620 2.093 1.00 0.00 C ATOM 701 O VAL A 48 5.561 13.949 1.011 1.00 0.00 O ATOM 702 CB VAL A 48 2.692 13.328 1.500 1.00 0.00 C ATOM 703 CG1 VAL A 48 2.973 11.831 1.367 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.264 13.535 2.008 1.00 0.00 C ATOM 0 H VAL A 48 2.663 15.698 1.807 1.00 0.00 H new ATOM 0 HA VAL A 48 3.533 13.563 3.502 1.00 0.00 H new ATOM 0 HB VAL A 48 2.807 13.806 0.527 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.270 11.390 0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.991 11.682 1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.858 11.351 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.559 13.095 1.303 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.151 13.056 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.063 14.602 2.103 1.00 0.00 H new ATOM 714 N THR A 49 5.853 12.977 2.958 1.00 0.00 N ATOM 715 CA THR A 49 7.265 12.631 2.627 1.00 0.00 C ATOM 716 C THR A 49 7.803 11.595 3.614 1.00 0.00 C ATOM 717 O THR A 49 7.186 11.303 4.619 1.00 0.00 O ATOM 718 CB THR A 49 8.034 13.947 2.760 1.00 0.00 C ATOM 719 OG1 THR A 49 7.449 14.733 3.790 1.00 0.00 O ATOM 720 CG2 THR A 49 7.976 14.712 1.438 1.00 0.00 C ATOM 0 H THR A 49 5.537 12.676 3.880 1.00 0.00 H new ATOM 0 HA THR A 49 7.361 12.199 1.631 1.00 0.00 H new ATOM 0 HB THR A 49 9.074 13.736 3.008 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.746 15.300 3.410 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.524 15.649 1.535 1.00 0.00 H new ATOM 0 HG22 THR A 49 8.425 14.109 0.649 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.937 14.924 1.186 1.00 0.00 H new ATOM 728 N CYS A 50 8.947 11.036 3.334 1.00 0.00 N ATOM 729 CA CYS A 50 9.522 10.015 4.257 1.00 0.00 C ATOM 730 C CYS A 50 9.316 10.447 5.712 1.00 0.00 C ATOM 731 O CYS A 50 9.226 9.627 6.604 1.00 0.00 O ATOM 732 CB CYS A 50 11.011 9.960 3.918 1.00 0.00 C ATOM 733 SG CYS A 50 11.512 8.233 3.699 1.00 0.00 S ATOM 0 H CYS A 50 9.509 11.241 2.508 1.00 0.00 H new ATOM 0 HA CYS A 50 9.046 9.041 4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.210 10.526 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.594 10.422 4.715 1.00 0.00 H new ATOM 738 N LYS A 51 9.233 11.727 5.957 1.00 0.00 N ATOM 739 CA LYS A 51 9.025 12.204 7.355 1.00 0.00 C ATOM 740 C LYS A 51 7.977 11.328 8.047 1.00 0.00 C ATOM 741 O LYS A 51 8.222 10.759 9.092 1.00 0.00 O ATOM 742 CB LYS A 51 8.517 13.640 7.213 1.00 0.00 C ATOM 743 CG LYS A 51 9.694 14.611 7.326 1.00 0.00 C ATOM 744 CD LYS A 51 9.836 15.074 8.777 1.00 0.00 C ATOM 745 CE LYS A 51 10.920 16.153 8.865 1.00 0.00 C ATOM 746 NZ LYS A 51 12.159 15.421 9.252 1.00 0.00 N ATOM 0 H LYS A 51 9.300 12.461 5.252 1.00 0.00 H new ATOM 0 HA LYS A 51 9.934 12.155 7.954 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.018 13.767 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.779 13.854 7.986 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.613 14.126 6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.535 15.469 6.673 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.886 15.467 9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.096 14.230 9.416 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.046 16.666 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.663 16.912 9.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.948 16.093 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.012 14.949 10.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.383 14.710 8.527 1.00 0.00 H new ATOM 760 N ASP A 52 6.817 11.208 7.463 1.00 0.00 N ATOM 761 CA ASP A 52 5.757 10.359 8.076 1.00 0.00 C ATOM 762 C ASP A 52 5.908 8.916 7.586 1.00 0.00 C ATOM 763 O ASP A 52 6.956 8.315 7.720 1.00 0.00 O ATOM 764 CB ASP A 52 4.436 10.963 7.597 1.00 0.00 C ATOM 765 CG ASP A 52 3.286 10.421 8.448 1.00 0.00 C ATOM 766 OD1 ASP A 52 3.243 10.745 9.622 1.00 0.00 O ATOM 767 OD2 ASP A 52 2.471 9.691 7.910 1.00 0.00 O ATOM 0 H ASP A 52 6.557 11.661 6.587 1.00 0.00 H new ATOM 0 HA ASP A 52 5.813 10.336 9.164 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.474 12.050 7.669 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.272 10.718 6.548 1.00 0.00 H new ATOM 772 N ASN A 53 4.881 8.355 7.005 1.00 0.00 N ATOM 773 CA ASN A 53 4.991 6.967 6.501 1.00 0.00 C ATOM 774 C ASN A 53 5.433 6.990 5.041 1.00 0.00 C ATOM 775 O ASN A 53 4.696 7.387 4.160 1.00 0.00 O ATOM 776 CB ASN A 53 3.583 6.383 6.630 1.00 0.00 C ATOM 777 CG ASN A 53 3.144 6.427 8.094 1.00 0.00 C ATOM 778 OD1 ASN A 53 3.154 7.475 8.712 1.00 0.00 O ATOM 779 ND2 ASN A 53 2.755 5.328 8.680 1.00 0.00 N ATOM 0 H ASN A 53 3.975 8.801 6.861 1.00 0.00 H new ATOM 0 HA ASN A 53 5.722 6.376 7.053 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.885 6.949 6.013 1.00 0.00 H new ATOM 0 HB3 ASN A 53 3.569 5.356 6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 53 2.459 5.348 9.656 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.747 4.449 8.162 1.00 0.00 H new ATOM 786 N ASN A 54 6.632 6.558 4.794 1.00 0.00 N ATOM 787 CA ASN A 54 7.173 6.531 3.400 1.00 0.00 C ATOM 788 C ASN A 54 6.483 7.581 2.518 1.00 0.00 C ATOM 789 O ASN A 54 6.136 7.321 1.383 1.00 0.00 O ATOM 790 CB ASN A 54 6.879 5.117 2.895 1.00 0.00 C ATOM 791 CG ASN A 54 8.160 4.504 2.328 1.00 0.00 C ATOM 792 OD1 ASN A 54 9.240 4.752 2.825 1.00 0.00 O ATOM 793 ND2 ASN A 54 8.088 3.707 1.295 1.00 0.00 N ATOM 0 H ASN A 54 7.276 6.215 5.507 1.00 0.00 H new ATOM 0 HA ASN A 54 8.237 6.767 3.371 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.497 4.500 3.709 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.106 5.147 2.127 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.937 3.295 0.908 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.182 3.497 0.875 1.00 0.00 H new ATOM 800 N GLY A 55 6.288 8.766 3.035 1.00 0.00 N ATOM 801 CA GLY A 55 5.626 9.847 2.243 1.00 0.00 C ATOM 802 C GLY A 55 4.566 9.245 1.317 1.00 0.00 C ATOM 803 O GLY A 55 4.385 9.684 0.199 1.00 0.00 O ATOM 0 H GLY A 55 6.561 9.034 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.165 10.571 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.370 10.386 1.656 1.00 0.00 H new ATOM 807 N GLY A 56 3.865 8.240 1.770 1.00 0.00 N ATOM 808 CA GLY A 56 2.824 7.613 0.907 1.00 0.00 C ATOM 809 C GLY A 56 3.493 6.629 -0.048 1.00 0.00 C ATOM 810 O GLY A 56 3.155 6.546 -1.212 1.00 0.00 O ATOM 0 H GLY A 56 3.968 7.828 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.086 7.098 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.291 8.379 0.344 1.00 0.00 H new ATOM 814 N CYS A 57 4.448 5.887 0.437 1.00 0.00 N ATOM 815 CA CYS A 57 5.155 4.908 -0.438 1.00 0.00 C ATOM 816 C CYS A 57 5.014 3.492 0.126 1.00 0.00 C ATOM 817 O CYS A 57 5.421 2.527 -0.491 1.00 0.00 O ATOM 818 CB CYS A 57 6.619 5.355 -0.418 1.00 0.00 C ATOM 819 SG CYS A 57 6.825 6.855 -1.416 1.00 0.00 S ATOM 0 H CYS A 57 4.771 5.915 1.404 1.00 0.00 H new ATOM 0 HA CYS A 57 4.748 4.884 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.936 5.545 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.256 4.560 -0.806 1.00 0.00 H new ATOM 824 N ALA A 58 4.438 3.356 1.291 1.00 0.00 N ATOM 825 CA ALA A 58 4.267 1.998 1.890 1.00 0.00 C ATOM 826 C ALA A 58 5.618 1.441 2.355 1.00 0.00 C ATOM 827 O ALA A 58 6.637 1.689 1.741 1.00 0.00 O ATOM 828 CB ALA A 58 3.687 1.143 0.765 1.00 0.00 C ATOM 0 H ALA A 58 4.078 4.126 1.855 1.00 0.00 H new ATOM 0 HA ALA A 58 3.620 2.013 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.531 0.126 1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 58 2.735 1.564 0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 58 4.381 1.128 -0.076 1.00 0.00 H new ATOM 834 N PRO A 59 5.576 0.706 3.436 1.00 0.00 N ATOM 835 CA PRO A 59 6.810 0.106 4.003 1.00 0.00 C ATOM 836 C PRO A 59 7.427 -0.903 3.025 1.00 0.00 C ATOM 837 O PRO A 59 8.627 -0.953 2.851 1.00 0.00 O ATOM 838 CB PRO A 59 6.335 -0.603 5.274 1.00 0.00 C ATOM 839 CG PRO A 59 4.948 -0.099 5.533 1.00 0.00 C ATOM 840 CD PRO A 59 4.389 0.371 4.221 1.00 0.00 C ATOM 0 HA PRO A 59 7.580 0.852 4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.339 -1.685 5.142 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.994 -0.382 6.114 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.325 -0.888 5.955 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.965 0.716 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.796 -0.405 3.738 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.738 1.235 4.350 1.00 0.00 H new ATOM 848 N GLU A 60 6.618 -1.704 2.388 1.00 0.00 N ATOM 849 CA GLU A 60 7.168 -2.702 1.424 1.00 0.00 C ATOM 850 C GLU A 60 7.869 -1.980 0.271 1.00 0.00 C ATOM 851 O GLU A 60 8.579 -2.576 -0.516 1.00 0.00 O ATOM 852 CB GLU A 60 5.954 -3.479 0.918 1.00 0.00 C ATOM 853 CG GLU A 60 5.307 -4.232 2.083 1.00 0.00 C ATOM 854 CD GLU A 60 5.779 -5.687 2.076 1.00 0.00 C ATOM 855 OE1 GLU A 60 6.689 -5.990 1.323 1.00 0.00 O ATOM 856 OE2 GLU A 60 5.222 -6.473 2.825 1.00 0.00 O ATOM 0 H GLU A 60 5.603 -1.712 2.492 1.00 0.00 H new ATOM 0 HA GLU A 60 7.905 -3.362 1.882 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.234 -2.796 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.256 -4.181 0.141 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.571 -3.757 3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.221 -4.191 1.998 1.00 0.00 H new ATOM 863 N ALA A 61 7.673 -0.695 0.173 1.00 0.00 N ATOM 864 CA ALA A 61 8.320 0.090 -0.917 1.00 0.00 C ATOM 865 C ALA A 61 9.452 0.942 -0.337 1.00 0.00 C ATOM 866 O ALA A 61 9.435 1.305 0.822 1.00 0.00 O ATOM 867 CB ALA A 61 7.209 0.978 -1.479 1.00 0.00 C ATOM 0 H ALA A 61 7.088 -0.150 0.806 1.00 0.00 H new ATOM 0 HA ALA A 61 8.757 -0.544 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.607 1.589 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.401 0.353 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.827 1.625 -0.690 1.00 0.00 H new ATOM 873 N GLU A 62 10.439 1.261 -1.128 1.00 0.00 N ATOM 874 CA GLU A 62 11.570 2.083 -0.606 1.00 0.00 C ATOM 875 C GLU A 62 11.265 3.569 -0.805 1.00 0.00 C ATOM 876 O GLU A 62 10.627 3.961 -1.762 1.00 0.00 O ATOM 877 CB GLU A 62 12.781 1.664 -1.440 1.00 0.00 C ATOM 878 CG GLU A 62 13.894 1.170 -0.513 1.00 0.00 C ATOM 879 CD GLU A 62 15.254 1.486 -1.136 1.00 0.00 C ATOM 880 OE1 GLU A 62 15.703 0.705 -1.960 1.00 0.00 O ATOM 881 OE2 GLU A 62 15.827 2.502 -0.777 1.00 0.00 O ATOM 0 H GLU A 62 10.513 0.990 -2.109 1.00 0.00 H new ATOM 0 HA GLU A 62 11.742 1.931 0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.499 0.877 -2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 62 13.135 2.506 -2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 62 13.809 1.649 0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.797 0.097 -0.351 1.00 0.00 H new ATOM 888 N CYS A 63 11.697 4.397 0.107 1.00 0.00 N ATOM 889 CA CYS A 63 11.413 5.854 -0.012 1.00 0.00 C ATOM 890 C CYS A 63 12.641 6.613 -0.513 1.00 0.00 C ATOM 891 O CYS A 63 13.675 6.640 0.124 1.00 0.00 O ATOM 892 CB CYS A 63 11.047 6.296 1.411 1.00 0.00 C ATOM 893 SG CYS A 63 11.609 7.998 1.695 1.00 0.00 S ATOM 0 H CYS A 63 12.235 4.126 0.930 1.00 0.00 H new ATOM 0 HA CYS A 63 10.617 6.058 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.968 6.231 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 63 11.506 5.626 2.138 1.00 0.00 H new ATOM 898 N LYS A 64 12.521 7.249 -1.643 1.00 0.00 N ATOM 899 CA LYS A 64 13.661 8.036 -2.188 1.00 0.00 C ATOM 900 C LYS A 64 13.246 9.505 -2.296 1.00 0.00 C ATOM 901 O LYS A 64 12.213 9.825 -2.850 1.00 0.00 O ATOM 902 CB LYS A 64 13.930 7.446 -3.573 1.00 0.00 C ATOM 903 CG LYS A 64 15.189 6.579 -3.524 1.00 0.00 C ATOM 904 CD LYS A 64 15.664 6.285 -4.948 1.00 0.00 C ATOM 905 CE LYS A 64 16.310 7.541 -5.539 1.00 0.00 C ATOM 906 NZ LYS A 64 15.443 7.910 -6.694 1.00 0.00 N ATOM 0 H LYS A 64 11.677 7.258 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 64 14.550 7.989 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 64 13.077 6.849 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 64 14.055 8.246 -4.303 1.00 0.00 H new ATOM 0 HG2 LYS A 64 15.974 7.090 -2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.981 5.647 -2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 64 16.380 5.463 -4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.823 5.970 -5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 64 16.354 8.346 -4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 64 17.333 7.346 -5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.671 8.876 -7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 15.608 7.247 -7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.444 7.865 -6.407 1.00 0.00 H new ATOM 920 N MET A 65 14.029 10.402 -1.765 1.00 0.00 N ATOM 921 CA MET A 65 13.651 11.841 -1.835 1.00 0.00 C ATOM 922 C MET A 65 14.568 12.597 -2.799 1.00 0.00 C ATOM 923 O MET A 65 15.738 12.296 -2.928 1.00 0.00 O ATOM 924 CB MET A 65 13.810 12.367 -0.410 1.00 0.00 C ATOM 925 CG MET A 65 12.801 13.490 -0.170 1.00 0.00 C ATOM 926 SD MET A 65 12.856 13.992 1.569 1.00 0.00 S ATOM 927 CE MET A 65 11.069 14.067 1.835 1.00 0.00 C ATOM 0 H MET A 65 14.909 10.203 -1.289 1.00 0.00 H new ATOM 0 HA MET A 65 12.635 11.977 -2.207 1.00 0.00 H new ATOM 0 HB2 MET A 65 13.652 11.561 0.307 1.00 0.00 H new ATOM 0 HB3 MET A 65 14.824 12.735 -0.257 1.00 0.00 H new ATOM 0 HG2 MET A 65 13.029 14.341 -0.812 1.00 0.00 H new ATOM 0 HG3 MET A 65 11.798 13.153 -0.431 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.801 15.046 2.231 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.553 13.905 0.889 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.774 13.295 2.546 1.00 0.00 H new ATOM 937 N THR A 66 14.038 13.576 -3.478 1.00 0.00 N ATOM 938 CA THR A 66 14.867 14.358 -4.439 1.00 0.00 C ATOM 939 C THR A 66 15.359 15.655 -3.789 1.00 0.00 C ATOM 940 O THR A 66 15.079 15.933 -2.639 1.00 0.00 O ATOM 941 CB THR A 66 13.931 14.667 -5.608 1.00 0.00 C ATOM 942 OG1 THR A 66 12.726 15.233 -5.111 1.00 0.00 O ATOM 943 CG2 THR A 66 13.617 13.376 -6.366 1.00 0.00 C ATOM 0 H THR A 66 13.064 13.869 -3.409 1.00 0.00 H new ATOM 0 HA THR A 66 15.753 13.809 -4.758 1.00 0.00 H new ATOM 0 HB THR A 66 14.413 15.374 -6.283 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.126 15.433 -5.859 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.950 13.596 -7.199 1.00 0.00 H new ATOM 0 HG22 THR A 66 14.542 12.943 -6.747 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.135 12.667 -5.693 1.00 0.00 H new ATOM 951 N ASP A 67 16.094 16.446 -4.520 1.00 0.00 N ATOM 952 CA ASP A 67 16.613 17.727 -3.957 1.00 0.00 C ATOM 953 C ASP A 67 15.457 18.613 -3.482 1.00 0.00 C ATOM 954 O ASP A 67 15.656 19.582 -2.778 1.00 0.00 O ATOM 955 CB ASP A 67 17.357 18.393 -5.114 1.00 0.00 C ATOM 956 CG ASP A 67 16.399 18.588 -6.292 1.00 0.00 C ATOM 957 OD1 ASP A 67 15.210 18.385 -6.103 1.00 0.00 O ATOM 958 OD2 ASP A 67 16.870 18.935 -7.362 1.00 0.00 O ATOM 0 H ASP A 67 16.359 16.261 -5.487 1.00 0.00 H new ATOM 0 HA ASP A 67 17.258 17.564 -3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 67 17.760 19.355 -4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 67 18.204 17.778 -5.418 1.00 0.00 H new ATOM 963 N SER A 68 14.251 18.287 -3.859 1.00 0.00 N ATOM 964 CA SER A 68 13.088 19.111 -3.428 1.00 0.00 C ATOM 965 C SER A 68 12.416 18.464 -2.218 1.00 0.00 C ATOM 966 O SER A 68 11.360 18.878 -1.782 1.00 0.00 O ATOM 967 CB SER A 68 12.142 19.122 -4.628 1.00 0.00 C ATOM 968 OG SER A 68 11.217 18.050 -4.506 1.00 0.00 O ATOM 0 H SER A 68 14.021 17.486 -4.447 1.00 0.00 H new ATOM 0 HA SER A 68 13.377 20.120 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.611 20.072 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.709 19.025 -5.554 1.00 0.00 H new ATOM 0 HG SER A 68 10.608 18.055 -5.273 1.00 0.00 H new ATOM 974 N ASN A 69 13.023 17.446 -1.677 1.00 0.00 N ATOM 975 CA ASN A 69 12.431 16.760 -0.496 1.00 0.00 C ATOM 976 C ASN A 69 11.143 16.036 -0.898 1.00 0.00 C ATOM 977 O ASN A 69 10.242 15.864 -0.103 1.00 0.00 O ATOM 978 CB ASN A 69 12.134 17.873 0.511 1.00 0.00 C ATOM 979 CG ASN A 69 13.291 18.874 0.527 1.00 0.00 C ATOM 980 OD1 ASN A 69 14.427 18.512 0.290 1.00 0.00 O ATOM 981 ND2 ASN A 69 13.050 20.127 0.799 1.00 0.00 N ATOM 0 H ASN A 69 13.908 17.058 -2.004 1.00 0.00 H new ATOM 0 HA ASN A 69 13.101 16.008 -0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 69 11.206 18.379 0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 69 11.993 17.449 1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 69 13.815 20.802 0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.097 20.432 0.998 1.00 0.00 H new ATOM 988 N LYS A 70 11.055 15.609 -2.127 1.00 0.00 N ATOM 989 CA LYS A 70 9.830 14.891 -2.582 1.00 0.00 C ATOM 990 C LYS A 70 9.983 13.391 -2.321 1.00 0.00 C ATOM 991 O LYS A 70 10.926 12.771 -2.766 1.00 0.00 O ATOM 992 CB LYS A 70 9.750 15.169 -4.083 1.00 0.00 C ATOM 993 CG LYS A 70 8.475 15.959 -4.389 1.00 0.00 C ATOM 994 CD LYS A 70 7.266 15.025 -4.316 1.00 0.00 C ATOM 995 CE LYS A 70 6.700 15.031 -2.893 1.00 0.00 C ATOM 996 NZ LYS A 70 5.224 15.125 -3.068 1.00 0.00 N ATOM 0 H LYS A 70 11.778 15.726 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 70 8.932 15.218 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 70 10.626 15.732 -4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 70 9.751 14.231 -4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.361 16.776 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.542 16.408 -5.380 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.502 15.346 -5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.557 14.013 -4.599 1.00 0.00 H new ATOM 0 HE2 LYS A 70 6.977 14.125 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 70 7.084 15.874 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.764 15.134 -2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.990 16.000 -3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.886 14.306 -3.613 1.00 0.00 H new ATOM 1010 N ILE A 71 9.072 12.801 -1.596 1.00 0.00 N ATOM 1011 CA ILE A 71 9.190 11.346 -1.304 1.00 0.00 C ATOM 1012 C ILE A 71 8.821 10.510 -2.531 1.00 0.00 C ATOM 1013 O ILE A 71 7.761 10.662 -3.106 1.00 0.00 O ATOM 1014 CB ILE A 71 8.194 11.084 -0.177 1.00 0.00 C ATOM 1015 CG1 ILE A 71 8.014 9.577 -0.004 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.846 11.718 -0.529 1.00 0.00 C ATOM 1017 CD1 ILE A 71 9.378 8.896 -0.054 1.00 0.00 C ATOM 0 H ILE A 71 8.255 13.262 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 71 10.210 11.074 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 71 8.569 11.518 0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.524 9.365 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.370 9.184 -0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 71 6.135 11.531 0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 71 6.972 12.793 -0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 71 6.470 11.282 -1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.252 7.820 0.069 1.00 0.00 H new ATOM 0 HD12 ILE A 71 9.851 9.098 -1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 71 10.007 9.282 0.748 1.00 0.00 H new ATOM 1029 N VAL A 72 9.688 9.618 -2.924 1.00 0.00 N ATOM 1030 CA VAL A 72 9.393 8.755 -4.100 1.00 0.00 C ATOM 1031 C VAL A 72 9.035 7.346 -3.623 1.00 0.00 C ATOM 1032 O VAL A 72 9.580 6.852 -2.655 1.00 0.00 O ATOM 1033 CB VAL A 72 10.688 8.734 -4.913 1.00 0.00 C ATOM 1034 CG1 VAL A 72 10.511 7.824 -6.130 1.00 0.00 C ATOM 1035 CG2 VAL A 72 11.015 10.154 -5.383 1.00 0.00 C ATOM 0 H VAL A 72 10.590 9.450 -2.479 1.00 0.00 H new ATOM 0 HA VAL A 72 8.553 9.122 -4.690 1.00 0.00 H new ATOM 0 HB VAL A 72 11.502 8.358 -4.293 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.434 7.809 -6.710 1.00 0.00 H new ATOM 0 HG12 VAL A 72 10.275 6.813 -5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.698 8.201 -6.751 1.00 0.00 H new ATOM 0 HG21 VAL A 72 11.938 10.142 -5.963 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.201 10.528 -6.004 1.00 0.00 H new ATOM 0 HG23 VAL A 72 11.139 10.804 -4.517 1.00 0.00 H new ATOM 1045 N CYS A 73 8.119 6.697 -4.285 1.00 0.00 N ATOM 1046 CA CYS A 73 7.727 5.324 -3.857 1.00 0.00 C ATOM 1047 C CYS A 73 8.325 4.278 -4.800 1.00 0.00 C ATOM 1048 O CYS A 73 8.220 4.379 -6.006 1.00 0.00 O ATOM 1049 CB CYS A 73 6.201 5.302 -3.940 1.00 0.00 C ATOM 1050 SG CYS A 73 5.520 6.651 -2.944 1.00 0.00 S ATOM 0 H CYS A 73 7.625 7.056 -5.102 1.00 0.00 H new ATOM 0 HA CYS A 73 8.087 5.091 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.882 5.405 -4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.821 4.345 -3.583 1.00 0.00 H new ATOM 1055 N LYS A 74 8.948 3.269 -4.255 1.00 0.00 N ATOM 1056 CA LYS A 74 9.552 2.209 -5.110 1.00 0.00 C ATOM 1057 C LYS A 74 9.346 0.841 -4.459 1.00 0.00 C ATOM 1058 O LYS A 74 9.823 0.585 -3.370 1.00 0.00 O ATOM 1059 CB LYS A 74 11.040 2.552 -5.183 1.00 0.00 C ATOM 1060 CG LYS A 74 11.814 1.349 -5.727 1.00 0.00 C ATOM 1061 CD LYS A 74 11.501 1.171 -7.214 1.00 0.00 C ATOM 1062 CE LYS A 74 12.172 -0.105 -7.727 1.00 0.00 C ATOM 1063 NZ LYS A 74 11.241 -0.638 -8.760 1.00 0.00 N ATOM 0 H LYS A 74 9.065 3.133 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 74 9.101 2.166 -6.101 1.00 0.00 H new ATOM 0 HB2 LYS A 74 11.193 3.418 -5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.411 2.820 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.884 1.497 -5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.541 0.449 -5.177 1.00 0.00 H new ATOM 0 HD2 LYS A 74 10.423 1.114 -7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 74 11.857 2.034 -7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.153 0.108 -8.151 1.00 0.00 H new ATOM 0 HE3 LYS A 74 12.322 -0.824 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 11.632 -1.515 -9.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 10.317 -0.837 -8.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 11.123 0.065 -9.517 1.00 0.00 H new ATOM 1077 N CYS A 75 8.637 -0.039 -5.108 1.00 0.00 N ATOM 1078 CA CYS A 75 8.402 -1.385 -4.512 1.00 0.00 C ATOM 1079 C CYS A 75 8.999 -2.477 -5.401 1.00 0.00 C ATOM 1080 O CYS A 75 8.728 -2.547 -6.584 1.00 0.00 O ATOM 1081 CB CYS A 75 6.884 -1.530 -4.444 1.00 0.00 C ATOM 1082 SG CYS A 75 6.457 -3.271 -4.186 1.00 0.00 S ATOM 0 H CYS A 75 8.211 0.114 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 75 8.869 -1.483 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 75 6.486 -0.922 -3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 75 6.431 -1.166 -5.366 1.00 0.00 H new ATOM 1087 N THR A 76 9.799 -3.338 -4.838 1.00 0.00 N ATOM 1088 CA THR A 76 10.401 -4.431 -5.653 1.00 0.00 C ATOM 1089 C THR A 76 11.150 -5.425 -4.757 1.00 0.00 C ATOM 1090 O THR A 76 12.020 -6.142 -5.207 1.00 0.00 O ATOM 1091 CB THR A 76 11.369 -3.731 -6.605 1.00 0.00 C ATOM 1092 OG1 THR A 76 12.080 -4.705 -7.356 1.00 0.00 O ATOM 1093 CG2 THR A 76 12.356 -2.884 -5.799 1.00 0.00 C ATOM 0 H THR A 76 10.062 -3.333 -3.852 1.00 0.00 H new ATOM 0 HA THR A 76 9.644 -5.004 -6.188 1.00 0.00 H new ATOM 0 HB THR A 76 10.810 -3.086 -7.283 1.00 0.00 H new ATOM 0 HG1 THR A 76 12.035 -5.569 -6.896 1.00 0.00 H new ATOM 0 HG21 THR A 76 13.047 -2.385 -6.479 1.00 0.00 H new ATOM 0 HG22 THR A 76 11.809 -2.137 -5.224 1.00 0.00 H new ATOM 0 HG23 THR A 76 12.916 -3.526 -5.120 1.00 0.00 H new ATOM 1101 N LYS A 77 10.818 -5.478 -3.496 1.00 0.00 N ATOM 1102 CA LYS A 77 11.512 -6.432 -2.584 1.00 0.00 C ATOM 1103 C LYS A 77 11.204 -7.871 -3.005 1.00 0.00 C ATOM 1104 O LYS A 77 10.823 -8.131 -4.130 1.00 0.00 O ATOM 1105 CB LYS A 77 10.939 -6.143 -1.197 1.00 0.00 C ATOM 1106 CG LYS A 77 11.471 -4.800 -0.693 1.00 0.00 C ATOM 1107 CD LYS A 77 12.745 -5.028 0.122 1.00 0.00 C ATOM 1108 CE LYS A 77 12.379 -5.619 1.485 1.00 0.00 C ATOM 1109 NZ LYS A 77 11.990 -4.447 2.319 1.00 0.00 N ATOM 0 H LYS A 77 10.098 -4.903 -3.058 1.00 0.00 H new ATOM 0 HA LYS A 77 12.596 -6.316 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 77 9.850 -6.122 -1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.216 -6.938 -0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 77 11.679 -4.140 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.718 -4.306 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 77 13.415 -5.703 -0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 77 13.279 -4.087 0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 77 11.559 -6.332 1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 77 13.222 -6.153 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.745 -4.242 3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.844 -3.619 1.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 11.109 -4.661 2.829 1.00 0.00 H new ATOM 1123 N GLU A 78 11.366 -8.812 -2.115 1.00 0.00 N ATOM 1124 CA GLU A 78 11.078 -10.230 -2.472 1.00 0.00 C ATOM 1125 C GLU A 78 9.649 -10.362 -3.004 1.00 0.00 C ATOM 1126 O GLU A 78 8.694 -10.372 -2.250 1.00 0.00 O ATOM 1127 CB GLU A 78 11.240 -11.008 -1.165 1.00 0.00 C ATOM 1128 CG GLU A 78 11.061 -12.504 -1.435 1.00 0.00 C ATOM 1129 CD GLU A 78 9.583 -12.874 -1.302 1.00 0.00 C ATOM 1130 OE1 GLU A 78 9.133 -13.040 -0.179 1.00 0.00 O ATOM 1131 OE2 GLU A 78 8.925 -12.985 -2.323 1.00 0.00 O ATOM 0 H GLU A 78 11.685 -8.660 -1.158 1.00 0.00 H new ATOM 0 HA GLU A 78 11.741 -10.603 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 78 12.225 -10.820 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 78 10.505 -10.669 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 78 11.420 -12.749 -2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 78 11.657 -13.085 -0.731 1.00 0.00 H new ATOM 1138 N GLY A 79 9.493 -10.462 -4.295 1.00 0.00 N ATOM 1139 CA GLY A 79 8.125 -10.592 -4.873 1.00 0.00 C ATOM 1140 C GLY A 79 7.269 -9.408 -4.418 1.00 0.00 C ATOM 1141 O GLY A 79 6.066 -9.514 -4.289 1.00 0.00 O ATOM 0 H GLY A 79 10.253 -10.459 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 79 8.179 -10.620 -5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 79 7.670 -11.529 -4.552 1.00 0.00 H new ATOM 1145 N SER A 80 7.882 -8.282 -4.174 1.00 0.00 N ATOM 1146 CA SER A 80 7.104 -7.093 -3.725 1.00 0.00 C ATOM 1147 C SER A 80 6.395 -6.438 -4.915 1.00 0.00 C ATOM 1148 O SER A 80 6.941 -6.330 -5.996 1.00 0.00 O ATOM 1149 CB SER A 80 8.141 -6.143 -3.132 1.00 0.00 C ATOM 1150 OG SER A 80 7.653 -5.621 -1.904 1.00 0.00 O ATOM 0 H SER A 80 8.887 -8.134 -4.266 1.00 0.00 H new ATOM 0 HA SER A 80 6.331 -7.357 -3.003 1.00 0.00 H new ATOM 0 HB2 SER A 80 9.081 -6.669 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.347 -5.331 -3.829 1.00 0.00 H new ATOM 0 HG SER A 80 7.386 -4.686 -2.029 1.00 0.00 H new ATOM 1156 N GLU A 81 5.182 -6.001 -4.722 1.00 0.00 N ATOM 1157 CA GLU A 81 4.429 -5.352 -5.835 1.00 0.00 C ATOM 1158 C GLU A 81 3.668 -4.128 -5.318 1.00 0.00 C ATOM 1159 O GLU A 81 2.831 -4.244 -4.448 1.00 0.00 O ATOM 1160 CB GLU A 81 3.455 -6.420 -6.330 1.00 0.00 C ATOM 1161 CG GLU A 81 3.623 -6.602 -7.840 1.00 0.00 C ATOM 1162 CD GLU A 81 2.586 -5.751 -8.576 1.00 0.00 C ATOM 1163 OE1 GLU A 81 2.298 -4.664 -8.103 1.00 0.00 O ATOM 1164 OE2 GLU A 81 2.098 -6.201 -9.600 1.00 0.00 O ATOM 0 H GLU A 81 4.676 -6.065 -3.838 1.00 0.00 H new ATOM 0 HA GLU A 81 5.088 -5.002 -6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.641 -7.363 -5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 81 2.430 -6.128 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.629 -6.310 -8.142 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.502 -7.652 -8.106 1.00 0.00 H new ATOM 1171 N PRO A 82 3.984 -2.990 -5.876 1.00 0.00 N ATOM 1172 CA PRO A 82 3.315 -1.735 -5.461 1.00 0.00 C ATOM 1173 C PRO A 82 1.866 -1.726 -5.953 1.00 0.00 C ATOM 1174 O PRO A 82 1.583 -2.093 -7.075 1.00 0.00 O ATOM 1175 CB PRO A 82 4.127 -0.641 -6.149 1.00 0.00 C ATOM 1176 CG PRO A 82 4.823 -1.316 -7.292 1.00 0.00 C ATOM 1177 CD PRO A 82 4.976 -2.772 -6.933 1.00 0.00 C ATOM 0 HA PRO A 82 3.277 -1.607 -4.379 1.00 0.00 H new ATOM 0 HB2 PRO A 82 3.481 0.163 -6.503 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.845 -0.194 -5.461 1.00 0.00 H new ATOM 0 HG2 PRO A 82 4.247 -1.206 -8.211 1.00 0.00 H new ATOM 0 HG3 PRO A 82 5.797 -0.861 -7.471 1.00 0.00 H new ATOM 0 HD2 PRO A 82 4.789 -3.416 -7.793 1.00 0.00 H new ATOM 0 HD3 PRO A 82 5.985 -2.992 -6.583 1.00 0.00 H new ATOM 1185 N LEU A 83 0.945 -1.316 -5.125 1.00 0.00 N ATOM 1186 CA LEU A 83 -0.480 -1.294 -5.563 1.00 0.00 C ATOM 1187 C LEU A 83 -0.835 0.062 -6.166 1.00 0.00 C ATOM 1188 O LEU A 83 -0.735 1.086 -5.524 1.00 0.00 O ATOM 1189 CB LEU A 83 -1.290 -1.575 -4.297 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.976 -2.941 -4.408 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -2.573 -3.111 -5.805 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -0.946 -4.045 -4.160 1.00 0.00 C ATOM 0 H LEU A 83 1.115 -0.997 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.687 -2.031 -6.339 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.636 -1.557 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -2.037 -0.794 -4.152 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.773 -3.005 -3.667 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -3.059 -4.084 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -3.306 -2.325 -5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -1.780 -3.045 -6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -1.430 -5.018 -4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -0.151 -3.974 -4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -0.522 -3.930 -3.162 1.00 0.00 H new ATOM 1204 N PHE A 84 -1.246 0.055 -7.406 1.00 0.00 N ATOM 1205 CA PHE A 84 -1.617 1.319 -8.110 1.00 0.00 C ATOM 1206 C PHE A 84 -0.660 2.456 -7.758 1.00 0.00 C ATOM 1207 O PHE A 84 0.152 2.876 -8.559 1.00 0.00 O ATOM 1208 CB PHE A 84 -3.036 1.680 -7.646 1.00 0.00 C ATOM 1209 CG PHE A 84 -3.633 0.577 -6.804 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -4.167 -0.562 -7.419 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -3.666 0.702 -5.409 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -4.735 -1.576 -6.640 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -4.231 -0.315 -4.629 1.00 0.00 C ATOM 1214 CZ PHE A 84 -4.766 -1.454 -5.245 1.00 0.00 C ATOM 0 H PHE A 84 -1.342 -0.788 -7.971 1.00 0.00 H new ATOM 0 HA PHE A 84 -1.564 1.176 -9.189 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -3.009 2.606 -7.071 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -3.670 1.862 -8.514 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -4.140 -0.658 -8.494 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -3.256 1.582 -4.935 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -5.150 -2.453 -7.115 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -4.254 -0.221 -3.553 1.00 0.00 H new ATOM 0 HZ PHE A 84 -5.202 -2.238 -4.644 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.776 2.977 -6.575 1.00 0.00 N ATOM 1225 CA GLU A 85 0.098 4.118 -6.164 1.00 0.00 C ATOM 1226 C GLU A 85 1.367 3.642 -5.452 1.00 0.00 C ATOM 1227 O GLU A 85 2.371 4.327 -5.441 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.766 4.944 -5.213 1.00 0.00 C ATOM 1229 CG GLU A 85 -2.036 5.391 -5.939 1.00 0.00 C ATOM 1230 CD GLU A 85 -1.986 6.902 -6.177 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -1.546 7.607 -5.283 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -2.387 7.326 -7.248 1.00 0.00 O ATOM 0 H GLU A 85 -1.440 2.665 -5.867 1.00 0.00 H new ATOM 0 HA GLU A 85 0.440 4.686 -7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -1.025 4.354 -4.334 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.210 5.813 -4.861 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -2.128 4.866 -6.890 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -2.915 5.135 -5.347 1.00 0.00 H new ATOM 1239 N GLY A 86 1.338 2.491 -4.841 1.00 0.00 N ATOM 1240 CA GLY A 86 2.546 2.011 -4.121 1.00 0.00 C ATOM 1241 C GLY A 86 2.271 2.057 -2.620 1.00 0.00 C ATOM 1242 O GLY A 86 2.842 1.307 -1.854 1.00 0.00 O ATOM 0 H GLY A 86 0.533 1.865 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 86 2.791 0.995 -4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.405 2.635 -4.367 1.00 0.00 H new ATOM 1246 N VAL A 87 1.385 2.924 -2.196 1.00 0.00 N ATOM 1247 CA VAL A 87 1.056 3.009 -0.743 1.00 0.00 C ATOM 1248 C VAL A 87 0.981 1.603 -0.163 1.00 0.00 C ATOM 1249 O VAL A 87 1.221 1.377 1.005 1.00 0.00 O ATOM 1250 CB VAL A 87 -0.314 3.668 -0.688 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.702 3.922 0.770 1.00 0.00 C ATOM 1252 CG2 VAL A 87 -0.278 4.995 -1.450 1.00 0.00 C ATOM 0 H VAL A 87 0.877 3.575 -2.794 1.00 0.00 H new ATOM 0 HA VAL A 87 1.800 3.567 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 87 -1.050 3.009 -1.148 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.684 4.394 0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.734 2.975 1.308 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.035 4.578 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -1.261 5.465 -1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 87 0.460 5.656 -0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -0.007 4.810 -2.490 1.00 0.00 H new ATOM 1262 N PHE A 88 0.660 0.653 -0.991 1.00 0.00 N ATOM 1263 CA PHE A 88 0.583 -0.753 -0.531 1.00 0.00 C ATOM 1264 C PHE A 88 1.401 -1.618 -1.484 1.00 0.00 C ATOM 1265 O PHE A 88 0.992 -1.900 -2.591 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.896 -1.121 -0.597 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.147 -2.296 0.309 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -0.968 -3.597 -0.171 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -1.553 -2.085 1.631 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -1.197 -4.691 0.672 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -1.782 -3.178 2.475 1.00 0.00 C ATOM 1272 CZ PHE A 88 -1.604 -4.480 1.995 1.00 0.00 C ATOM 0 H PHE A 88 0.446 0.795 -1.978 1.00 0.00 H new ATOM 0 HA PHE A 88 0.975 -0.898 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -1.509 -0.273 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.178 -1.367 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -0.653 -3.758 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -1.690 -1.079 2.000 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -1.060 -5.696 0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -2.096 -3.016 3.496 1.00 0.00 H new ATOM 0 HZ PHE A 88 -1.781 -5.324 2.646 1.00 0.00 H new ATOM 1282 N CYS A 89 2.567 -2.020 -1.082 1.00 0.00 N ATOM 1283 CA CYS A 89 3.409 -2.838 -1.991 1.00 0.00 C ATOM 1284 C CYS A 89 3.470 -4.287 -1.505 1.00 0.00 C ATOM 1285 O CYS A 89 4.028 -4.587 -0.469 1.00 0.00 O ATOM 1286 CB CYS A 89 4.782 -2.167 -1.936 1.00 0.00 C ATOM 1287 SG CYS A 89 6.085 -3.394 -2.208 1.00 0.00 S ATOM 0 H CYS A 89 2.974 -1.820 -0.168 1.00 0.00 H new ATOM 0 HA CYS A 89 3.019 -2.883 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 89 4.844 -1.385 -2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.922 -1.685 -0.968 1.00 0.00 H new ATOM 1292 N SER A 90 2.894 -5.184 -2.257 1.00 0.00 N ATOM 1293 CA SER A 90 2.912 -6.621 -1.851 1.00 0.00 C ATOM 1294 C SER A 90 2.166 -7.471 -2.883 1.00 0.00 C ATOM 1295 O SER A 90 2.709 -8.483 -3.292 1.00 0.00 O ATOM 1296 CB SER A 90 2.192 -6.658 -0.503 1.00 0.00 C ATOM 1297 OG SER A 90 3.105 -7.074 0.504 1.00 0.00 O ATOM 1298 OXT SER A 90 1.063 -7.095 -3.245 1.00 0.00 O ATOM 0 H SER A 90 2.412 -4.986 -3.134 1.00 0.00 H new ATOM 0 HA SER A 90 3.924 -7.020 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 90 1.792 -5.673 -0.264 1.00 0.00 H new ATOM 0 HB3 SER A 90 1.345 -7.343 -0.548 1.00 0.00 H new ATOM 0 HG SER A 90 3.885 -6.481 0.503 1.00 0.00 H new