USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=20 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 Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 7 THR OG1 : rot 88:sc= 0.384 USER MOD Single : A 11 THR OG1 : rot -24:sc= -2.02! USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 16 ASN : amide:sc= -2.23! C(o=-2.2!,f=-8.5!) USER MOD Single : A 20 TYR OH : rot 179:sc= 1.45 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 138:sc= -2.66! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.045) USER MOD Single : A 41 LYS NZ :NH3+ -159:sc= 0.0869 (180deg=-0.377) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.58 K(o=-1.6,f=-6.3!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0595 USER MOD Single : A 51 LYS NZ :NH3+ -126:sc= -0.0141 (180deg=-0.367) USER MOD Single : A 53 ASN : amide:sc= -0.0136 K(o=-0.014,f=-0.82) USER MOD Single : A 54 ASN : amide:sc= -12.3! C(o=-12!,f=-21!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 166:sc= -9.5! (180deg=-10.4!) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0489 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 135:sc= 1.21 (180deg=0.599) USER MOD Single : A 74 LYS NZ :NH3+ -174:sc= -0.0152 (180deg=-0.0816) USER MOD Single : A 76 THR OG1 : rot -62:sc= 1.14 USER MOD Single : A 77 LYS NZ :NH3+ -128:sc= -0.605 (180deg=-1.63!) USER MOD Single : A 80 SER OG : rot -121:sc= 0.448 USER MOD Single : A 90 SER OG : rot -153:sc= -1.49! USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -6.012 -8.851 -2.657 1.00 0.00 N ATOM 72 CA HIS A 6 -5.364 -8.199 -1.484 1.00 0.00 C ATOM 73 C HIS A 6 -6.004 -6.834 -1.217 1.00 0.00 C ATOM 74 O HIS A 6 -5.945 -6.314 -0.119 1.00 0.00 O ATOM 75 CB HIS A 6 -3.896 -8.036 -1.881 1.00 0.00 C ATOM 76 CG HIS A 6 -3.196 -9.361 -1.768 1.00 0.00 C ATOM 77 ND1 HIS A 6 -2.769 -10.070 -2.880 1.00 0.00 N ATOM 78 CD2 HIS A 6 -2.838 -10.120 -0.680 1.00 0.00 C ATOM 79 CE1 HIS A 6 -2.186 -11.200 -2.441 1.00 0.00 C ATOM 80 NE2 HIS A 6 -2.200 -11.281 -1.107 1.00 0.00 N ATOM 0 HA HIS A 6 -5.476 -8.785 -0.572 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.824 -7.660 -2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -3.413 -7.302 -1.236 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.024 -9.856 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.758 -11.951 -3.088 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -1.824 -12.031 -0.527 1.00 0.00 H new ATOM 88 N THR A 7 -6.614 -6.249 -2.210 1.00 0.00 N ATOM 89 CA THR A 7 -7.258 -4.919 -2.012 1.00 0.00 C ATOM 90 C THR A 7 -8.630 -5.090 -1.356 1.00 0.00 C ATOM 91 O THR A 7 -9.349 -6.028 -1.636 1.00 0.00 O ATOM 92 CB THR A 7 -7.403 -4.334 -3.417 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.742 -2.958 -3.322 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.503 -5.082 -4.173 1.00 0.00 C ATOM 0 H THR A 7 -6.695 -6.634 -3.151 1.00 0.00 H new ATOM 0 HA THR A 7 -6.673 -4.270 -1.361 1.00 0.00 H new ATOM 0 HB THR A 7 -6.461 -4.440 -3.954 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.923 -2.422 -3.275 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.605 -4.664 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.241 -6.138 -4.246 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.447 -4.978 -3.638 1.00 0.00 H new ATOM 102 N CYS A 8 -8.997 -4.190 -0.485 1.00 0.00 N ATOM 103 CA CYS A 8 -10.322 -4.304 0.189 1.00 0.00 C ATOM 104 C CYS A 8 -11.393 -4.729 -0.822 1.00 0.00 C ATOM 105 O CYS A 8 -11.424 -4.258 -1.942 1.00 0.00 O ATOM 106 CB CYS A 8 -10.609 -2.900 0.737 1.00 0.00 C ATOM 107 SG CYS A 8 -11.278 -1.847 -0.577 1.00 0.00 S ATOM 0 H CYS A 8 -8.438 -3.382 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 8 -10.325 -5.053 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.318 -2.961 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.694 -2.462 1.135 1.00 0.00 H new ATOM 112 N ILE A 9 -12.270 -5.616 -0.436 1.00 0.00 N ATOM 113 CA ILE A 9 -13.335 -6.069 -1.379 1.00 0.00 C ATOM 114 C ILE A 9 -14.701 -5.553 -0.920 1.00 0.00 C ATOM 115 O ILE A 9 -15.703 -5.748 -1.577 1.00 0.00 O ATOM 116 CB ILE A 9 -13.295 -7.600 -1.337 1.00 0.00 C ATOM 117 CG1 ILE A 9 -13.063 -8.077 0.100 1.00 0.00 C ATOM 118 CG2 ILE A 9 -12.154 -8.102 -2.223 1.00 0.00 C ATOM 119 CD1 ILE A 9 -14.117 -7.465 1.026 1.00 0.00 C ATOM 0 H ILE A 9 -12.296 -6.046 0.489 1.00 0.00 H new ATOM 0 HA ILE A 9 -13.174 -5.691 -2.389 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.246 -7.992 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -13.114 -9.165 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.065 -7.791 0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.124 -9.191 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.317 -7.770 -3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.208 -7.703 -1.858 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -13.947 -7.808 2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.045 -6.378 0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -15.110 -7.773 0.700 1.00 0.00 H new ATOM 131 N ASP A 10 -14.745 -4.897 0.205 1.00 0.00 N ATOM 132 CA ASP A 10 -16.042 -4.366 0.711 1.00 0.00 C ATOM 133 C ASP A 10 -15.785 -3.342 1.818 1.00 0.00 C ATOM 134 O ASP A 10 -16.353 -3.415 2.890 1.00 0.00 O ATOM 135 CB ASP A 10 -16.782 -5.584 1.266 1.00 0.00 C ATOM 136 CG ASP A 10 -16.093 -6.059 2.546 1.00 0.00 C ATOM 137 OD1 ASP A 10 -15.003 -5.585 2.820 1.00 0.00 O ATOM 138 OD2 ASP A 10 -16.667 -6.888 3.232 1.00 0.00 O ATOM 0 H ASP A 10 -13.937 -4.705 0.798 1.00 0.00 H new ATOM 0 HA ASP A 10 -16.619 -3.863 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -17.821 -5.328 1.473 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -16.792 -6.385 0.527 1.00 0.00 H new ATOM 143 N THR A 11 -14.928 -2.391 1.568 1.00 0.00 N ATOM 144 CA THR A 11 -14.630 -1.365 2.605 1.00 0.00 C ATOM 145 C THR A 11 -15.070 0.017 2.124 1.00 0.00 C ATOM 146 O THR A 11 -14.929 0.356 0.966 1.00 0.00 O ATOM 147 CB THR A 11 -13.110 -1.414 2.779 1.00 0.00 C ATOM 148 OG1 THR A 11 -12.765 -2.528 3.589 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.627 -0.126 3.448 1.00 0.00 C ATOM 0 H THR A 11 -14.421 -2.280 0.690 1.00 0.00 H new ATOM 0 HA THR A 11 -15.156 -1.556 3.540 1.00 0.00 H new ATOM 0 HB THR A 11 -12.636 -1.512 1.802 1.00 0.00 H new ATOM 0 HG1 THR A 11 -13.529 -2.773 4.151 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.545 -0.164 3.571 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.892 0.729 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 11 -13.100 -0.024 4.425 1.00 0.00 H new ATOM 157 N ASN A 12 -15.597 0.822 3.005 1.00 0.00 N ATOM 158 CA ASN A 12 -16.035 2.182 2.594 1.00 0.00 C ATOM 159 C ASN A 12 -14.810 3.073 2.398 1.00 0.00 C ATOM 160 O ASN A 12 -14.125 3.423 3.338 1.00 0.00 O ATOM 161 CB ASN A 12 -16.894 2.691 3.753 1.00 0.00 C ATOM 162 CG ASN A 12 -17.188 4.179 3.558 1.00 0.00 C ATOM 163 OD1 ASN A 12 -17.508 4.609 2.467 1.00 0.00 O ATOM 164 ND2 ASN A 12 -17.097 4.988 4.578 1.00 0.00 N ATOM 0 H ASN A 12 -15.742 0.596 3.989 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.589 2.181 1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.827 2.129 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.377 2.533 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.294 5.982 4.460 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.828 4.627 5.493 1.00 0.00 H new ATOM 171 N VAL A 13 -14.522 3.432 1.179 1.00 0.00 N ATOM 172 CA VAL A 13 -13.332 4.288 0.916 1.00 0.00 C ATOM 173 C VAL A 13 -13.681 5.396 -0.081 1.00 0.00 C ATOM 174 O VAL A 13 -14.051 5.125 -1.207 1.00 0.00 O ATOM 175 CB VAL A 13 -12.295 3.337 0.320 1.00 0.00 C ATOM 176 CG1 VAL A 13 -11.130 4.145 -0.253 1.00 0.00 C ATOM 177 CG2 VAL A 13 -11.777 2.399 1.412 1.00 0.00 C ATOM 0 H VAL A 13 -15.059 3.170 0.353 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.969 4.781 1.817 1.00 0.00 H new ATOM 0 HB VAL A 13 -12.755 2.751 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.391 3.466 -0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.499 4.813 -1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.669 4.732 0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.037 1.720 0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.317 2.986 2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -12.607 1.822 1.820 1.00 0.00 H new ATOM 187 N PRO A 14 -13.546 6.615 0.370 1.00 0.00 N ATOM 188 CA PRO A 14 -13.848 7.782 -0.495 1.00 0.00 C ATOM 189 C PRO A 14 -12.871 7.833 -1.674 1.00 0.00 C ATOM 190 O PRO A 14 -11.714 7.487 -1.548 1.00 0.00 O ATOM 191 CB PRO A 14 -13.651 8.988 0.425 1.00 0.00 C ATOM 192 CG PRO A 14 -12.839 8.488 1.576 1.00 0.00 C ATOM 193 CD PRO A 14 -13.108 7.013 1.708 1.00 0.00 C ATOM 0 HA PRO A 14 -14.850 7.746 -0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.138 9.797 -0.094 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.609 9.383 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.778 8.671 1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.110 9.011 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.214 6.470 2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.875 6.812 2.456 1.00 0.00 H new ATOM 201 N ASP A 15 -13.329 8.262 -2.818 1.00 0.00 N ATOM 202 CA ASP A 15 -12.424 8.333 -4.001 1.00 0.00 C ATOM 203 C ASP A 15 -11.065 8.912 -3.593 1.00 0.00 C ATOM 204 O ASP A 15 -10.903 9.437 -2.511 1.00 0.00 O ATOM 205 CB ASP A 15 -13.131 9.266 -4.985 1.00 0.00 C ATOM 206 CG ASP A 15 -12.752 8.882 -6.416 1.00 0.00 C ATOM 207 OD1 ASP A 15 -13.119 7.796 -6.835 1.00 0.00 O ATOM 208 OD2 ASP A 15 -12.102 9.681 -7.071 1.00 0.00 O ATOM 0 H ASP A 15 -14.288 8.566 -2.985 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.234 7.352 -4.435 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.211 9.199 -4.853 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.849 10.300 -4.788 1.00 0.00 H new ATOM 213 N ASN A 16 -10.090 8.818 -4.455 1.00 0.00 N ATOM 214 CA ASN A 16 -8.741 9.362 -4.123 1.00 0.00 C ATOM 215 C ASN A 16 -8.152 8.630 -2.912 1.00 0.00 C ATOM 216 O ASN A 16 -7.399 9.193 -2.143 1.00 0.00 O ATOM 217 CB ASN A 16 -8.974 10.839 -3.797 1.00 0.00 C ATOM 218 CG ASN A 16 -9.791 11.487 -4.917 1.00 0.00 C ATOM 219 OD1 ASN A 16 -10.261 10.812 -5.812 1.00 0.00 O ATOM 220 ND2 ASN A 16 -9.980 12.778 -4.906 1.00 0.00 N ATOM 0 H ASN A 16 -10.169 8.388 -5.376 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.035 9.233 -4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.500 10.934 -2.847 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.019 11.353 -3.685 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.522 13.220 -5.648 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.586 13.345 -4.155 1.00 0.00 H new ATOM 227 N ALA A 17 -8.485 7.381 -2.740 1.00 0.00 N ATOM 228 CA ALA A 17 -7.936 6.619 -1.580 1.00 0.00 C ATOM 229 C ALA A 17 -7.652 5.171 -1.981 1.00 0.00 C ATOM 230 O ALA A 17 -8.190 4.663 -2.945 1.00 0.00 O ATOM 231 CB ALA A 17 -9.029 6.663 -0.511 1.00 0.00 C ATOM 0 H ALA A 17 -9.111 6.855 -3.349 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.998 7.045 -1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.695 6.121 0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.236 7.700 -0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.936 6.200 -0.899 1.00 0.00 H new ATOM 237 N ALA A 18 -6.820 4.501 -1.235 1.00 0.00 N ATOM 238 CA ALA A 18 -6.504 3.082 -1.553 1.00 0.00 C ATOM 239 C ALA A 18 -6.791 2.217 -0.326 1.00 0.00 C ATOM 240 O ALA A 18 -6.418 2.553 0.776 1.00 0.00 O ATOM 241 CB ALA A 18 -5.011 3.069 -1.881 1.00 0.00 C ATOM 0 H ALA A 18 -6.343 4.877 -0.415 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.098 2.691 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.701 2.053 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.820 3.723 -2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.446 3.422 -1.018 1.00 0.00 H new ATOM 247 N CYS A 19 -7.458 1.113 -0.499 1.00 0.00 N ATOM 248 CA CYS A 19 -7.764 0.246 0.674 1.00 0.00 C ATOM 249 C CYS A 19 -7.066 -1.104 0.532 1.00 0.00 C ATOM 250 O CYS A 19 -7.008 -1.673 -0.541 1.00 0.00 O ATOM 251 CB CYS A 19 -9.282 0.077 0.653 1.00 0.00 C ATOM 252 SG CYS A 19 -9.797 -0.531 -0.974 1.00 0.00 S ATOM 0 H CYS A 19 -7.804 0.773 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.417 0.680 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.592 -0.622 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.768 1.029 0.868 1.00 0.00 H new ATOM 257 N TYR A 20 -6.526 -1.618 1.601 1.00 0.00 N ATOM 258 CA TYR A 20 -5.821 -2.932 1.513 1.00 0.00 C ATOM 259 C TYR A 20 -6.485 -3.981 2.412 1.00 0.00 C ATOM 260 O TYR A 20 -6.922 -3.690 3.504 1.00 0.00 O ATOM 261 CB TYR A 20 -4.395 -2.654 1.988 1.00 0.00 C ATOM 262 CG TYR A 20 -3.687 -3.965 2.232 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.082 -4.643 1.167 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.634 -4.503 3.524 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.427 -5.859 1.392 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.977 -5.719 3.749 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.374 -6.397 2.683 1.00 0.00 C ATOM 268 OH TYR A 20 -1.727 -7.595 2.905 1.00 0.00 O ATOM 0 H TYR A 20 -6.540 -1.191 2.527 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.850 -3.332 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.857 -2.071 1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.413 -2.061 2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.121 -4.227 0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.100 -3.980 4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.962 -6.382 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.935 -6.134 4.745 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.769 -7.817 3.859 1.00 0.00 H new ATOM 278 N ARG A 21 -6.549 -5.203 1.961 1.00 0.00 N ATOM 279 CA ARG A 21 -7.168 -6.278 2.791 1.00 0.00 C ATOM 280 C ARG A 21 -6.123 -7.356 3.094 1.00 0.00 C ATOM 281 O ARG A 21 -5.544 -7.941 2.199 1.00 0.00 O ATOM 282 CB ARG A 21 -8.308 -6.838 1.932 1.00 0.00 C ATOM 283 CG ARG A 21 -8.599 -8.293 2.319 1.00 0.00 C ATOM 284 CD ARG A 21 -9.907 -8.363 3.111 1.00 0.00 C ATOM 285 NE ARG A 21 -10.819 -9.194 2.275 1.00 0.00 N ATOM 286 CZ ARG A 21 -10.527 -10.442 2.025 1.00 0.00 C ATOM 287 NH1 ARG A 21 -9.445 -10.977 2.525 1.00 0.00 N ATOM 288 NH2 ARG A 21 -11.322 -11.159 1.280 1.00 0.00 N ATOM 0 H ARG A 21 -6.199 -5.506 1.052 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.537 -5.914 3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.205 -6.233 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.039 -6.782 0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.671 -8.910 1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.779 -8.692 2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.751 -8.812 4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.321 -7.369 3.278 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.674 -8.787 1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.825 -10.420 3.113 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.220 -11.952 2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.170 -10.745 0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.095 -12.134 1.084 1.00 0.00 H new ATOM 302 N TYR A 22 -5.873 -7.619 4.346 1.00 0.00 N ATOM 303 CA TYR A 22 -4.860 -8.654 4.703 1.00 0.00 C ATOM 304 C TYR A 22 -5.406 -10.060 4.426 1.00 0.00 C ATOM 305 O TYR A 22 -6.496 -10.224 3.916 1.00 0.00 O ATOM 306 CB TYR A 22 -4.606 -8.462 6.200 1.00 0.00 C ATOM 307 CG TYR A 22 -3.122 -8.345 6.451 1.00 0.00 C ATOM 308 CD1 TYR A 22 -2.213 -8.989 5.602 1.00 0.00 C ATOM 309 CD2 TYR A 22 -2.653 -7.591 7.533 1.00 0.00 C ATOM 310 CE1 TYR A 22 -0.837 -8.880 5.836 1.00 0.00 C ATOM 311 CE2 TYR A 22 -1.277 -7.481 7.768 1.00 0.00 C ATOM 312 CZ TYR A 22 -0.370 -8.126 6.918 1.00 0.00 C ATOM 313 OH TYR A 22 0.986 -8.017 7.148 1.00 0.00 O ATOM 0 H TYR A 22 -6.325 -7.163 5.138 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.947 -8.552 4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.117 -7.566 6.554 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.014 -9.304 6.759 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.574 -9.570 4.766 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.353 -7.093 8.187 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.137 -9.378 5.182 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.916 -6.900 8.603 1.00 0.00 H new ATOM 0 HH TYR A 22 1.140 -7.458 7.938 1.00 0.00 H new ATOM 323 N LEU A 23 -4.650 -11.072 4.756 1.00 0.00 N ATOM 324 CA LEU A 23 -5.113 -12.468 4.512 1.00 0.00 C ATOM 325 C LEU A 23 -6.193 -12.864 5.522 1.00 0.00 C ATOM 326 O LEU A 23 -6.998 -13.739 5.271 1.00 0.00 O ATOM 327 CB LEU A 23 -3.866 -13.334 4.696 1.00 0.00 C ATOM 328 CG LEU A 23 -3.286 -13.692 3.327 1.00 0.00 C ATOM 329 CD1 LEU A 23 -2.171 -12.706 2.973 1.00 0.00 C ATOM 330 CD2 LEU A 23 -2.717 -15.111 3.371 1.00 0.00 C ATOM 0 H LEU A 23 -3.728 -10.991 5.186 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.554 -12.585 3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.124 -12.800 5.289 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.118 -14.242 5.244 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.071 -13.638 2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.757 -12.960 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.576 -11.694 2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.385 -12.760 3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.303 -15.367 2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.931 -15.165 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.511 -15.814 3.624 1.00 0.00 H new ATOM 342 N ASP A 24 -6.214 -12.235 6.665 1.00 0.00 N ATOM 343 CA ASP A 24 -7.240 -12.587 7.689 1.00 0.00 C ATOM 344 C ASP A 24 -8.600 -11.992 7.309 1.00 0.00 C ATOM 345 O ASP A 24 -9.539 -12.033 8.078 1.00 0.00 O ATOM 346 CB ASP A 24 -6.728 -11.968 8.989 1.00 0.00 C ATOM 347 CG ASP A 24 -5.588 -12.822 9.550 1.00 0.00 C ATOM 348 OD1 ASP A 24 -4.621 -13.025 8.835 1.00 0.00 O ATOM 349 OD2 ASP A 24 -5.703 -13.257 10.684 1.00 0.00 O ATOM 0 H ASP A 24 -5.567 -11.494 6.934 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.382 -13.664 7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.379 -10.952 8.807 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.538 -11.902 9.716 1.00 0.00 H new ATOM 354 N GLY A 25 -8.713 -11.444 6.130 1.00 0.00 N ATOM 355 CA GLY A 25 -10.014 -10.854 5.706 1.00 0.00 C ATOM 356 C GLY A 25 -10.162 -9.453 6.300 1.00 0.00 C ATOM 357 O GLY A 25 -11.179 -8.808 6.145 1.00 0.00 O ATOM 0 H GLY A 25 -7.962 -11.379 5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.065 -10.806 4.618 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.837 -11.488 6.036 1.00 0.00 H new ATOM 361 N THR A 26 -9.153 -8.975 6.976 1.00 0.00 N ATOM 362 CA THR A 26 -9.240 -7.612 7.576 1.00 0.00 C ATOM 363 C THR A 26 -9.289 -6.554 6.473 1.00 0.00 C ATOM 364 O THR A 26 -9.516 -6.856 5.319 1.00 0.00 O ATOM 365 CB THR A 26 -7.964 -7.461 8.404 1.00 0.00 C ATOM 366 OG1 THR A 26 -6.850 -7.333 7.532 1.00 0.00 O ATOM 367 CG2 THR A 26 -7.780 -8.690 9.295 1.00 0.00 C ATOM 0 H THR A 26 -8.274 -9.467 7.139 1.00 0.00 H new ATOM 0 HA THR A 26 -10.137 -7.484 8.182 1.00 0.00 H new ATOM 0 HB THR A 26 -8.040 -6.572 9.031 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.248 -6.638 7.871 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.870 -8.579 9.884 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.635 -8.786 9.964 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.704 -9.582 8.673 1.00 0.00 H new ATOM 375 N GLU A 27 -9.075 -5.313 6.819 1.00 0.00 N ATOM 376 CA GLU A 27 -9.107 -4.239 5.788 1.00 0.00 C ATOM 377 C GLU A 27 -8.150 -3.106 6.169 1.00 0.00 C ATOM 378 O GLU A 27 -7.816 -2.922 7.322 1.00 0.00 O ATOM 379 CB GLU A 27 -10.554 -3.743 5.778 1.00 0.00 C ATOM 380 CG GLU A 27 -11.445 -4.787 5.104 1.00 0.00 C ATOM 381 CD GLU A 27 -12.021 -5.728 6.163 1.00 0.00 C ATOM 382 OE1 GLU A 27 -11.875 -5.429 7.336 1.00 0.00 O ATOM 383 OE2 GLU A 27 -12.600 -6.733 5.782 1.00 0.00 O ATOM 0 H GLU A 27 -8.880 -4.998 7.769 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.793 -4.599 4.808 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.895 -3.562 6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.621 -2.794 5.246 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.253 -4.295 4.562 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.869 -5.354 4.373 1.00 0.00 H new ATOM 390 N GLU A 28 -7.709 -2.347 5.205 1.00 0.00 N ATOM 391 CA GLU A 28 -6.776 -1.222 5.499 1.00 0.00 C ATOM 392 C GLU A 28 -7.175 0.007 4.680 1.00 0.00 C ATOM 393 O GLU A 28 -7.508 -0.095 3.517 1.00 0.00 O ATOM 394 CB GLU A 28 -5.395 -1.721 5.066 1.00 0.00 C ATOM 395 CG GLU A 28 -4.615 -2.215 6.286 1.00 0.00 C ATOM 396 CD GLU A 28 -4.043 -1.019 7.049 1.00 0.00 C ATOM 397 OE1 GLU A 28 -4.094 0.077 6.515 1.00 0.00 O ATOM 398 OE2 GLU A 28 -3.566 -1.219 8.153 1.00 0.00 O ATOM 0 H GLU A 28 -7.955 -2.458 4.221 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.792 -0.935 6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.501 -2.527 4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.846 -0.918 4.573 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.268 -2.796 6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.809 -2.877 5.971 1.00 0.00 H new ATOM 405 N TRP A 29 -7.139 1.167 5.272 1.00 0.00 N ATOM 406 CA TRP A 29 -7.513 2.392 4.513 1.00 0.00 C ATOM 407 C TRP A 29 -6.247 3.159 4.132 1.00 0.00 C ATOM 408 O TRP A 29 -5.462 3.535 4.980 1.00 0.00 O ATOM 409 CB TRP A 29 -8.362 3.223 5.475 1.00 0.00 C ATOM 410 CG TRP A 29 -9.754 2.679 5.533 1.00 0.00 C ATOM 411 CD1 TRP A 29 -10.863 3.364 5.173 1.00 0.00 C ATOM 412 CD2 TRP A 29 -10.210 1.365 5.976 1.00 0.00 C ATOM 413 NE1 TRP A 29 -11.970 2.557 5.365 1.00 0.00 N ATOM 414 CE2 TRP A 29 -11.619 1.315 5.857 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.547 0.222 6.462 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -12.343 0.175 6.208 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -10.274 -0.926 6.816 1.00 0.00 C ATOM 418 CH2 TRP A 29 -11.668 -0.949 6.688 1.00 0.00 C ATOM 0 H TRP A 29 -6.868 1.320 6.243 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.054 2.162 3.595 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.916 3.210 6.470 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -8.383 4.263 5.149 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.881 4.376 4.797 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -12.929 2.844 5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -8.472 0.228 6.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -13.418 0.162 6.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -9.755 -1.796 7.189 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.221 -1.836 6.960 1.00 0.00 H new ATOM 429 N ARG A 30 -6.036 3.387 2.869 1.00 0.00 N ATOM 430 CA ARG A 30 -4.807 4.126 2.451 1.00 0.00 C ATOM 431 C ARG A 30 -5.159 5.344 1.593 1.00 0.00 C ATOM 432 O ARG A 30 -6.138 5.353 0.877 1.00 0.00 O ATOM 433 CB ARG A 30 -3.999 3.117 1.634 1.00 0.00 C ATOM 434 CG ARG A 30 -2.669 2.836 2.335 1.00 0.00 C ATOM 435 CD ARG A 30 -2.001 4.157 2.726 1.00 0.00 C ATOM 436 NE ARG A 30 -2.240 4.289 4.189 1.00 0.00 N ATOM 437 CZ ARG A 30 -1.698 5.274 4.854 1.00 0.00 C ATOM 438 NH1 ARG A 30 -0.947 6.145 4.237 1.00 0.00 N ATOM 439 NH2 ARG A 30 -1.908 5.388 6.137 1.00 0.00 N ATOM 0 H ARG A 30 -6.653 3.098 2.110 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.254 4.505 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.564 2.192 1.519 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.818 3.507 0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.837 2.226 3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.013 2.267 1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.935 4.143 2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.432 4.995 2.178 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.827 3.610 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.783 6.057 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.524 6.914 4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.495 4.708 6.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.485 6.157 6.657 1.00 0.00 H new ATOM 453 N CYS A 31 -4.351 6.370 1.657 1.00 0.00 N ATOM 454 CA CYS A 31 -4.615 7.590 0.842 1.00 0.00 C ATOM 455 C CYS A 31 -3.509 7.747 -0.207 1.00 0.00 C ATOM 456 O CYS A 31 -2.339 7.597 0.086 1.00 0.00 O ATOM 457 CB CYS A 31 -4.584 8.745 1.848 1.00 0.00 C ATOM 458 SG CYS A 31 -5.946 9.900 1.527 1.00 0.00 S ATOM 0 H CYS A 31 -3.516 6.414 2.242 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.564 7.551 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.662 8.354 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.631 9.269 1.780 1.00 0.00 H new ATOM 463 N LEU A 32 -3.866 8.035 -1.428 1.00 0.00 N ATOM 464 CA LEU A 32 -2.830 8.185 -2.493 1.00 0.00 C ATOM 465 C LEU A 32 -1.656 9.032 -1.991 1.00 0.00 C ATOM 466 O LEU A 32 -1.789 9.820 -1.076 1.00 0.00 O ATOM 467 CB LEU A 32 -3.547 8.881 -3.651 1.00 0.00 C ATOM 468 CG LEU A 32 -4.613 7.946 -4.227 1.00 0.00 C ATOM 469 CD1 LEU A 32 -5.098 8.491 -5.571 1.00 0.00 C ATOM 470 CD2 LEU A 32 -4.012 6.550 -4.431 1.00 0.00 C ATOM 0 H LEU A 32 -4.829 8.173 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.411 7.225 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.008 9.806 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.830 9.153 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.453 7.884 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.857 7.825 -5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.525 9.484 -5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.258 8.553 -6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.771 5.884 -4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.172 6.613 -5.123 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.665 6.160 -3.474 1.00 0.00 H new ATOM 482 N LEU A 33 -0.504 8.866 -2.585 1.00 0.00 N ATOM 483 CA LEU A 33 0.690 9.649 -2.150 1.00 0.00 C ATOM 484 C LEU A 33 0.329 11.124 -1.969 1.00 0.00 C ATOM 485 O LEU A 33 0.605 11.720 -0.946 1.00 0.00 O ATOM 486 CB LEU A 33 1.705 9.482 -3.282 1.00 0.00 C ATOM 487 CG LEU A 33 2.502 8.194 -3.067 1.00 0.00 C ATOM 488 CD1 LEU A 33 3.148 8.218 -1.680 1.00 0.00 C ATOM 489 CD2 LEU A 33 1.565 6.990 -3.172 1.00 0.00 C ATOM 0 H LEU A 33 -0.338 8.219 -3.356 1.00 0.00 H new ATOM 0 HA LEU A 33 1.080 9.302 -1.193 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.192 9.448 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.379 10.339 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 33 3.279 8.117 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.716 7.300 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.817 9.075 -1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.372 8.296 -0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.133 6.072 -3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.788 7.067 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.106 6.972 -4.160 1.00 0.00 H new ATOM 501 N THR A 34 -0.285 11.722 -2.953 1.00 0.00 N ATOM 502 CA THR A 34 -0.660 13.162 -2.832 1.00 0.00 C ATOM 503 C THR A 34 -1.965 13.306 -2.042 1.00 0.00 C ATOM 504 O THR A 34 -2.663 14.294 -2.155 1.00 0.00 O ATOM 505 CB THR A 34 -0.849 13.646 -4.270 1.00 0.00 C ATOM 506 OG1 THR A 34 0.230 13.181 -5.069 1.00 0.00 O ATOM 507 CG2 THR A 34 -0.883 15.174 -4.296 1.00 0.00 C ATOM 0 H THR A 34 -0.543 11.278 -3.834 1.00 0.00 H new ATOM 0 HA THR A 34 0.097 13.741 -2.303 1.00 0.00 H new ATOM 0 HB THR A 34 -1.788 13.258 -4.664 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.110 13.489 -5.992 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.018 15.518 -5.322 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.711 15.530 -3.682 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.055 15.566 -3.903 1.00 0.00 H new ATOM 515 N PHE A 35 -2.297 12.328 -1.243 1.00 0.00 N ATOM 516 CA PHE A 35 -3.554 12.408 -0.448 1.00 0.00 C ATOM 517 C PHE A 35 -3.285 11.993 1.003 1.00 0.00 C ATOM 518 O PHE A 35 -2.462 11.141 1.271 1.00 0.00 O ATOM 519 CB PHE A 35 -4.506 11.424 -1.125 1.00 0.00 C ATOM 520 CG PHE A 35 -5.782 12.134 -1.511 1.00 0.00 C ATOM 521 CD1 PHE A 35 -5.728 13.262 -2.340 1.00 0.00 C ATOM 522 CD2 PHE A 35 -7.019 11.664 -1.048 1.00 0.00 C ATOM 523 CE1 PHE A 35 -6.909 13.920 -2.704 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.198 12.323 -1.414 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.143 13.450 -2.242 1.00 0.00 C ATOM 0 H PHE A 35 -1.751 11.477 -1.107 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.966 13.416 -0.416 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.034 10.997 -2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.728 10.596 -0.451 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.776 13.624 -2.698 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.062 10.794 -0.409 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.867 14.791 -3.342 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.151 11.962 -1.057 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.054 13.957 -2.524 1.00 0.00 H new ATOM 535 N LYS A 36 -3.976 12.585 1.937 1.00 0.00 N ATOM 536 CA LYS A 36 -3.762 12.222 3.368 1.00 0.00 C ATOM 537 C LYS A 36 -5.083 11.763 3.989 1.00 0.00 C ATOM 538 O LYS A 36 -6.091 12.433 3.890 1.00 0.00 O ATOM 539 CB LYS A 36 -3.273 13.508 4.035 1.00 0.00 C ATOM 540 CG LYS A 36 -1.792 13.364 4.394 1.00 0.00 C ATOM 541 CD LYS A 36 -1.398 14.462 5.385 1.00 0.00 C ATOM 542 CE LYS A 36 -2.000 14.151 6.758 1.00 0.00 C ATOM 543 NZ LYS A 36 -1.039 13.210 7.397 1.00 0.00 N ATOM 0 H LYS A 36 -4.680 13.305 1.772 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.048 11.407 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.415 14.355 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.858 13.710 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.606 12.382 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.180 13.434 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.312 14.528 5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.753 15.430 5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.118 15.058 7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.988 13.701 6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.560 12.523 7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.505 12.706 6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.380 13.743 7.999 1.00 0.00 H new ATOM 557 N GLU A 37 -5.091 10.622 4.619 1.00 0.00 N ATOM 558 CA GLU A 37 -6.355 10.127 5.230 1.00 0.00 C ATOM 559 C GLU A 37 -6.388 10.421 6.731 1.00 0.00 C ATOM 560 O GLU A 37 -5.547 9.968 7.483 1.00 0.00 O ATOM 561 CB GLU A 37 -6.358 8.620 4.979 1.00 0.00 C ATOM 562 CG GLU A 37 -7.481 8.275 4.001 1.00 0.00 C ATOM 563 CD GLU A 37 -7.197 6.919 3.353 1.00 0.00 C ATOM 564 OE1 GLU A 37 -6.221 6.295 3.735 1.00 0.00 O ATOM 565 OE2 GLU A 37 -7.962 6.526 2.486 1.00 0.00 O ATOM 0 H GLU A 37 -4.281 10.013 4.737 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.229 10.616 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.397 8.305 4.573 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.499 8.083 5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.437 8.247 4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.560 9.046 3.235 1.00 0.00 H new ATOM 572 N GLU A 38 -7.361 11.169 7.170 1.00 0.00 N ATOM 573 CA GLU A 38 -7.460 11.487 8.622 1.00 0.00 C ATOM 574 C GLU A 38 -8.929 11.495 9.060 1.00 0.00 C ATOM 575 O GLU A 38 -9.646 12.450 8.840 1.00 0.00 O ATOM 576 CB GLU A 38 -6.849 12.882 8.767 1.00 0.00 C ATOM 577 CG GLU A 38 -5.604 12.804 9.650 1.00 0.00 C ATOM 578 CD GLU A 38 -4.919 14.172 9.691 1.00 0.00 C ATOM 579 OE1 GLU A 38 -5.592 15.140 10.006 1.00 0.00 O ATOM 580 OE2 GLU A 38 -3.734 14.227 9.405 1.00 0.00 O ATOM 0 H GLU A 38 -8.093 11.574 6.586 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.946 10.753 9.242 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.588 13.280 7.786 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.576 13.565 9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.879 12.493 10.658 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.916 12.053 9.261 1.00 0.00 H new ATOM 587 N GLY A 39 -9.380 10.437 9.680 1.00 0.00 N ATOM 588 CA GLY A 39 -10.800 10.389 10.132 1.00 0.00 C ATOM 589 C GLY A 39 -11.595 9.422 9.251 1.00 0.00 C ATOM 590 O GLY A 39 -12.809 9.400 9.281 1.00 0.00 O ATOM 0 H GLY A 39 -8.828 9.606 9.892 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.849 10.070 11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.240 11.385 10.083 1.00 0.00 H new ATOM 594 N GLY A 40 -10.926 8.621 8.468 1.00 0.00 N ATOM 595 CA GLY A 40 -11.656 7.658 7.593 1.00 0.00 C ATOM 596 C GLY A 40 -11.930 8.304 6.232 1.00 0.00 C ATOM 597 O GLY A 40 -12.713 7.809 5.446 1.00 0.00 O ATOM 0 H GLY A 40 -9.909 8.591 8.396 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -11.067 6.750 7.464 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.595 7.364 8.063 1.00 0.00 H new ATOM 601 N LYS A 41 -11.292 9.407 5.950 1.00 0.00 N ATOM 602 CA LYS A 41 -11.514 10.084 4.644 1.00 0.00 C ATOM 603 C LYS A 41 -10.169 10.348 3.966 1.00 0.00 C ATOM 604 O LYS A 41 -9.133 10.320 4.596 1.00 0.00 O ATOM 605 CB LYS A 41 -12.207 11.401 4.993 1.00 0.00 C ATOM 606 CG LYS A 41 -13.722 11.188 5.024 1.00 0.00 C ATOM 607 CD LYS A 41 -14.201 11.149 6.476 1.00 0.00 C ATOM 608 CE LYS A 41 -15.488 10.326 6.566 1.00 0.00 C ATOM 609 NZ LYS A 41 -15.044 8.908 6.460 1.00 0.00 N ATOM 0 H LYS A 41 -10.626 9.868 6.570 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.110 9.484 3.957 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.860 11.761 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.951 12.165 4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.224 11.992 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.980 10.257 4.520 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.432 10.712 7.112 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -14.378 12.161 6.839 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -16.008 10.508 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -16.179 10.585 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -15.844 8.315 6.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -14.277 8.836 5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -14.701 8.582 7.386 1.00 0.00 H new ATOM 623 N CYS A 42 -10.177 10.600 2.690 1.00 0.00 N ATOM 624 CA CYS A 42 -8.897 10.859 1.972 1.00 0.00 C ATOM 625 C CYS A 42 -8.873 12.300 1.454 1.00 0.00 C ATOM 626 O CYS A 42 -9.751 12.723 0.727 1.00 0.00 O ATOM 627 CB CYS A 42 -8.903 9.866 0.810 1.00 0.00 C ATOM 628 SG CYS A 42 -7.492 8.736 0.944 1.00 0.00 S ATOM 0 H CYS A 42 -11.015 10.638 2.110 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.021 10.738 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.834 9.299 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.859 10.403 -0.137 1.00 0.00 H new ATOM 633 N VAL A 43 -7.880 13.060 1.825 1.00 0.00 N ATOM 634 CA VAL A 43 -7.806 14.472 1.353 1.00 0.00 C ATOM 635 C VAL A 43 -6.475 14.722 0.643 1.00 0.00 C ATOM 636 O VAL A 43 -5.562 13.927 0.738 1.00 0.00 O ATOM 637 CB VAL A 43 -7.901 15.325 2.621 1.00 0.00 C ATOM 638 CG1 VAL A 43 -8.960 14.737 3.556 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.545 15.337 3.333 1.00 0.00 C ATOM 0 H VAL A 43 -7.117 12.765 2.434 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.598 14.709 0.643 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.180 16.344 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.027 15.345 4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -9.926 14.729 3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -8.682 13.718 3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.613 15.944 4.236 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.266 14.318 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.789 15.757 2.669 1.00 0.00 H new ATOM 649 N PRO A 44 -6.408 15.827 -0.048 1.00 0.00 N ATOM 650 CA PRO A 44 -5.171 16.190 -0.779 1.00 0.00 C ATOM 651 C PRO A 44 -4.001 16.307 0.202 1.00 0.00 C ATOM 652 O PRO A 44 -4.141 16.834 1.289 1.00 0.00 O ATOM 653 CB PRO A 44 -5.492 17.548 -1.407 1.00 0.00 C ATOM 654 CG PRO A 44 -6.983 17.681 -1.346 1.00 0.00 C ATOM 655 CD PRO A 44 -7.465 16.826 -0.208 1.00 0.00 C ATOM 0 HA PRO A 44 -4.882 15.449 -1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.004 18.356 -0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.136 17.597 -2.436 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.269 18.721 -1.192 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.435 17.361 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.603 17.411 0.701 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.424 16.360 -0.436 1.00 0.00 H new ATOM 663 N ALA A 45 -2.850 15.819 -0.169 1.00 0.00 N ATOM 664 CA ALA A 45 -1.679 15.904 0.749 1.00 0.00 C ATOM 665 C ALA A 45 -0.891 17.190 0.486 1.00 0.00 C ATOM 666 O ALA A 45 -1.390 18.124 -0.109 1.00 0.00 O ATOM 667 CB ALA A 45 -0.829 14.677 0.420 1.00 0.00 C ATOM 0 H ALA A 45 -2.669 15.366 -1.065 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.977 15.925 1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.056 14.666 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.412 13.773 0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.524 14.716 -0.626 1.00 0.00 H new ATOM 673 N SER A 46 0.337 17.245 0.923 1.00 0.00 N ATOM 674 CA SER A 46 1.154 18.471 0.696 1.00 0.00 C ATOM 675 C SER A 46 2.480 18.376 1.458 1.00 0.00 C ATOM 676 O SER A 46 3.545 18.405 0.875 1.00 0.00 O ATOM 677 CB SER A 46 0.304 19.617 1.241 1.00 0.00 C ATOM 678 OG SER A 46 1.158 20.655 1.704 1.00 0.00 O ATOM 0 H SER A 46 0.810 16.495 1.427 1.00 0.00 H new ATOM 0 HA SER A 46 1.404 18.611 -0.356 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.359 19.995 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.329 19.261 2.054 1.00 0.00 H new ATOM 0 HG SER A 46 0.616 21.393 2.053 1.00 0.00 H new ATOM 684 N ASN A 47 2.422 18.263 2.757 1.00 0.00 N ATOM 685 CA ASN A 47 3.679 18.167 3.553 1.00 0.00 C ATOM 686 C ASN A 47 4.142 16.710 3.641 1.00 0.00 C ATOM 687 O ASN A 47 5.078 16.388 4.347 1.00 0.00 O ATOM 688 CB ASN A 47 3.314 18.700 4.939 1.00 0.00 C ATOM 689 CG ASN A 47 2.127 17.913 5.494 1.00 0.00 C ATOM 690 OD1 ASN A 47 2.070 16.705 5.367 1.00 0.00 O ATOM 691 ND2 ASN A 47 1.169 18.548 6.113 1.00 0.00 N ATOM 0 H ASN A 47 1.560 18.233 3.301 1.00 0.00 H new ATOM 0 HA ASN A 47 4.496 18.731 3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 47 4.168 18.611 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.065 19.759 4.878 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.374 18.031 6.489 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.215 19.561 6.220 1.00 0.00 H new ATOM 698 N VAL A 48 3.498 15.827 2.927 1.00 0.00 N ATOM 699 CA VAL A 48 3.908 14.394 2.972 1.00 0.00 C ATOM 700 C VAL A 48 5.206 14.191 2.184 1.00 0.00 C ATOM 701 O VAL A 48 5.281 14.482 1.009 1.00 0.00 O ATOM 702 CB VAL A 48 2.756 13.636 2.311 1.00 0.00 C ATOM 703 CG1 VAL A 48 3.030 12.132 2.375 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.453 13.947 3.051 1.00 0.00 C ATOM 0 H VAL A 48 2.708 16.035 2.316 1.00 0.00 H new ATOM 0 HA VAL A 48 4.096 14.048 3.988 1.00 0.00 H new ATOM 0 HB VAL A 48 2.668 13.945 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.209 11.592 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.959 11.909 1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.118 11.822 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.630 13.408 2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.543 13.637 4.092 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.256 15.018 3.007 1.00 0.00 H new ATOM 714 N THR A 49 6.230 13.696 2.829 1.00 0.00 N ATOM 715 CA THR A 49 7.526 13.475 2.122 1.00 0.00 C ATOM 716 C THR A 49 8.384 12.474 2.898 1.00 0.00 C ATOM 717 O THR A 49 8.102 12.153 4.035 1.00 0.00 O ATOM 718 CB THR A 49 8.202 14.848 2.096 1.00 0.00 C ATOM 719 OG1 THR A 49 8.209 15.395 3.406 1.00 0.00 O ATOM 720 CG2 THR A 49 7.437 15.782 1.156 1.00 0.00 C ATOM 0 H THR A 49 6.225 13.435 3.815 1.00 0.00 H new ATOM 0 HA THR A 49 7.386 13.069 1.120 1.00 0.00 H new ATOM 0 HB THR A 49 9.227 14.740 1.740 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.643 16.273 3.391 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.921 16.758 1.140 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.433 15.362 0.150 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.411 15.891 1.507 1.00 0.00 H new ATOM 728 N CYS A 50 9.429 11.981 2.291 1.00 0.00 N ATOM 729 CA CYS A 50 10.307 11.000 2.996 1.00 0.00 C ATOM 730 C CYS A 50 10.443 11.379 4.473 1.00 0.00 C ATOM 731 O CYS A 50 10.534 10.530 5.336 1.00 0.00 O ATOM 732 CB CYS A 50 11.662 11.095 2.293 1.00 0.00 C ATOM 733 SG CYS A 50 11.793 9.781 1.054 1.00 0.00 S ATOM 0 H CYS A 50 9.714 12.214 1.339 1.00 0.00 H new ATOM 0 HA CYS A 50 9.902 9.989 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.769 12.070 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 50 12.468 11.005 3.021 1.00 0.00 H new ATOM 738 N LYS A 51 10.454 12.651 4.771 1.00 0.00 N ATOM 739 CA LYS A 51 10.578 13.081 6.193 1.00 0.00 C ATOM 740 C LYS A 51 9.529 12.368 7.048 1.00 0.00 C ATOM 741 O LYS A 51 9.825 11.833 8.097 1.00 0.00 O ATOM 742 CB LYS A 51 10.323 14.589 6.178 1.00 0.00 C ATOM 743 CG LYS A 51 11.658 15.333 6.130 1.00 0.00 C ATOM 744 CD LYS A 51 11.718 16.349 7.272 1.00 0.00 C ATOM 745 CE LYS A 51 11.881 15.614 8.604 1.00 0.00 C ATOM 746 NZ LYS A 51 13.317 15.225 8.655 1.00 0.00 N ATOM 0 H LYS A 51 10.383 13.409 4.092 1.00 0.00 H new ATOM 0 HA LYS A 51 11.554 12.840 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.714 14.857 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.763 14.882 7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.483 14.626 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.769 15.840 5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.551 17.035 7.119 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.809 16.950 7.286 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.616 16.256 9.444 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.233 14.739 8.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.394 14.202 8.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 13.773 15.462 7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.789 15.739 9.426 1.00 0.00 H new ATOM 760 N ASP A 52 8.303 12.350 6.601 1.00 0.00 N ATOM 761 CA ASP A 52 7.233 11.666 7.383 1.00 0.00 C ATOM 762 C ASP A 52 7.342 10.151 7.192 1.00 0.00 C ATOM 763 O ASP A 52 8.421 9.596 7.182 1.00 0.00 O ATOM 764 CB ASP A 52 5.919 12.190 6.803 1.00 0.00 C ATOM 765 CG ASP A 52 5.951 13.719 6.765 1.00 0.00 C ATOM 766 OD1 ASP A 52 6.926 14.283 7.229 1.00 0.00 O ATOM 767 OD2 ASP A 52 4.997 14.299 6.271 1.00 0.00 O ATOM 0 H ASP A 52 7.996 12.779 5.728 1.00 0.00 H new ATOM 0 HA ASP A 52 7.307 11.862 8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.769 11.794 5.799 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.080 11.848 7.409 1.00 0.00 H new ATOM 772 N ASN A 53 6.236 9.479 7.029 1.00 0.00 N ATOM 773 CA ASN A 53 6.290 8.012 6.827 1.00 0.00 C ATOM 774 C ASN A 53 6.357 7.708 5.335 1.00 0.00 C ATOM 775 O ASN A 53 5.406 7.901 4.604 1.00 0.00 O ATOM 776 CB ASN A 53 4.990 7.478 7.427 1.00 0.00 C ATOM 777 CG ASN A 53 5.112 5.968 7.642 1.00 0.00 C ATOM 778 OD1 ASN A 53 5.232 5.215 6.697 1.00 0.00 O ATOM 779 ND2 ASN A 53 5.082 5.491 8.856 1.00 0.00 N ATOM 0 H ASN A 53 5.300 9.885 7.028 1.00 0.00 H new ATOM 0 HA ASN A 53 7.163 7.555 7.293 1.00 0.00 H new ATOM 0 HB2 ASN A 53 4.782 7.976 8.374 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.154 7.695 6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.159 4.486 9.011 1.00 0.00 H new ATOM 0 HD22 ASN A 53 4.981 6.123 9.650 1.00 0.00 H new ATOM 786 N ASN A 54 7.480 7.228 4.895 1.00 0.00 N ATOM 787 CA ASN A 54 7.669 6.886 3.451 1.00 0.00 C ATOM 788 C ASN A 54 6.632 7.589 2.566 1.00 0.00 C ATOM 789 O ASN A 54 5.981 6.973 1.748 1.00 0.00 O ATOM 790 CB ASN A 54 7.496 5.374 3.385 1.00 0.00 C ATOM 791 CG ASN A 54 8.359 4.825 2.251 1.00 0.00 C ATOM 792 OD1 ASN A 54 8.846 5.572 1.427 1.00 0.00 O ATOM 793 ND2 ASN A 54 8.563 3.543 2.168 1.00 0.00 N ATOM 0 H ASN A 54 8.295 7.052 5.482 1.00 0.00 H new ATOM 0 HA ASN A 54 8.643 7.211 3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 54 7.786 4.920 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.449 5.122 3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 54 9.132 3.165 1.411 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.154 2.916 2.860 1.00 0.00 H new ATOM 800 N GLY A 55 6.480 8.874 2.724 1.00 0.00 N ATOM 801 CA GLY A 55 5.493 9.625 1.894 1.00 0.00 C ATOM 802 C GLY A 55 4.204 8.811 1.749 1.00 0.00 C ATOM 803 O GLY A 55 3.474 8.958 0.789 1.00 0.00 O ATOM 0 H GLY A 55 6.999 9.440 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.275 10.588 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.915 9.832 0.910 1.00 0.00 H new ATOM 807 N GLY A 56 3.917 7.952 2.688 1.00 0.00 N ATOM 808 CA GLY A 56 2.677 7.136 2.591 1.00 0.00 C ATOM 809 C GLY A 56 2.981 5.852 1.823 1.00 0.00 C ATOM 810 O GLY A 56 2.121 5.282 1.186 1.00 0.00 O ATOM 0 H GLY A 56 4.487 7.781 3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.305 6.899 3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.894 7.701 2.084 1.00 0.00 H new ATOM 814 N CYS A 57 4.202 5.391 1.880 1.00 0.00 N ATOM 815 CA CYS A 57 4.558 4.144 1.157 1.00 0.00 C ATOM 816 C CYS A 57 4.391 2.942 2.087 1.00 0.00 C ATOM 817 O CYS A 57 3.342 2.736 2.663 1.00 0.00 O ATOM 818 CB CYS A 57 6.023 4.326 0.776 1.00 0.00 C ATOM 819 SG CYS A 57 6.454 3.183 -0.559 1.00 0.00 S ATOM 0 H CYS A 57 4.966 5.827 2.397 1.00 0.00 H new ATOM 0 HA CYS A 57 3.927 3.966 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.201 5.354 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.659 4.145 1.642 1.00 0.00 H new ATOM 824 N ALA A 58 5.414 2.147 2.245 1.00 0.00 N ATOM 825 CA ALA A 58 5.297 0.962 3.139 1.00 0.00 C ATOM 826 C ALA A 58 6.639 0.669 3.817 1.00 0.00 C ATOM 827 O ALA A 58 7.663 1.185 3.417 1.00 0.00 O ATOM 828 CB ALA A 58 4.897 -0.187 2.212 1.00 0.00 C ATOM 0 H ALA A 58 6.322 2.267 1.795 1.00 0.00 H new ATOM 0 HA ALA A 58 4.572 1.115 3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.789 -1.103 2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.949 0.049 1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.667 -0.327 1.453 1.00 0.00 H new ATOM 834 N PRO A 59 6.582 -0.159 4.825 1.00 0.00 N ATOM 835 CA PRO A 59 7.807 -0.533 5.575 1.00 0.00 C ATOM 836 C PRO A 59 8.794 -1.254 4.655 1.00 0.00 C ATOM 837 O PRO A 59 9.986 -1.026 4.705 1.00 0.00 O ATOM 838 CB PRO A 59 7.302 -1.471 6.672 1.00 0.00 C ATOM 839 CG PRO A 59 5.932 -1.898 6.241 1.00 0.00 C ATOM 840 CD PRO A 59 5.386 -0.815 5.355 1.00 0.00 C ATOM 0 HA PRO A 59 8.336 0.330 5.979 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.962 -2.331 6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.269 -0.964 7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.975 -2.847 5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.286 -2.049 7.106 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.768 -1.226 4.556 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.762 -0.118 5.914 1.00 0.00 H new ATOM 848 N GLU A 60 8.306 -2.123 3.812 1.00 0.00 N ATOM 849 CA GLU A 60 9.214 -2.857 2.887 1.00 0.00 C ATOM 850 C GLU A 60 9.438 -2.039 1.613 1.00 0.00 C ATOM 851 O GLU A 60 9.954 -2.531 0.628 1.00 0.00 O ATOM 852 CB GLU A 60 8.483 -4.161 2.565 1.00 0.00 C ATOM 853 CG GLU A 60 8.828 -5.213 3.620 1.00 0.00 C ATOM 854 CD GLU A 60 10.324 -5.525 3.558 1.00 0.00 C ATOM 855 OE1 GLU A 60 10.840 -5.642 2.459 1.00 0.00 O ATOM 856 OE2 GLU A 60 10.929 -5.642 4.612 1.00 0.00 O ATOM 0 H GLU A 60 7.317 -2.356 3.724 1.00 0.00 H new ATOM 0 HA GLU A 60 10.195 -3.039 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.407 -3.991 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.769 -4.516 1.575 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.562 -4.849 4.612 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.249 -6.120 3.448 1.00 0.00 H new ATOM 863 N ALA A 61 9.053 -0.793 1.625 1.00 0.00 N ATOM 864 CA ALA A 61 9.240 0.059 0.416 1.00 0.00 C ATOM 865 C ALA A 61 10.258 1.166 0.700 1.00 0.00 C ATOM 866 O ALA A 61 10.412 1.611 1.820 1.00 0.00 O ATOM 867 CB ALA A 61 7.861 0.658 0.136 1.00 0.00 C ATOM 0 H ALA A 61 8.616 -0.327 2.420 1.00 0.00 H new ATOM 0 HA ALA A 61 9.618 -0.509 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.915 1.301 -0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.146 -0.144 -0.044 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.538 1.245 0.996 1.00 0.00 H new ATOM 873 N GLU A 62 10.955 1.614 -0.308 1.00 0.00 N ATOM 874 CA GLU A 62 11.963 2.692 -0.100 1.00 0.00 C ATOM 875 C GLU A 62 11.322 4.065 -0.324 1.00 0.00 C ATOM 876 O GLU A 62 10.452 4.225 -1.156 1.00 0.00 O ATOM 877 CB GLU A 62 13.046 2.427 -1.149 1.00 0.00 C ATOM 878 CG GLU A 62 14.292 3.253 -0.820 1.00 0.00 C ATOM 879 CD GLU A 62 15.544 2.443 -1.158 1.00 0.00 C ATOM 880 OE1 GLU A 62 15.695 2.075 -2.311 1.00 0.00 O ATOM 881 OE2 GLU A 62 16.334 2.205 -0.259 1.00 0.00 O ATOM 0 H GLU A 62 10.870 1.280 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 62 12.367 2.692 0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 62 13.295 1.366 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.677 2.686 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.284 4.184 -1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 62 14.294 3.523 0.236 1.00 0.00 H new ATOM 888 N CYS A 63 11.741 5.056 0.415 1.00 0.00 N ATOM 889 CA CYS A 63 11.151 6.411 0.245 1.00 0.00 C ATOM 890 C CYS A 63 12.104 7.301 -0.558 1.00 0.00 C ATOM 891 O CYS A 63 13.259 7.469 -0.219 1.00 0.00 O ATOM 892 CB CYS A 63 10.943 6.941 1.675 1.00 0.00 C ATOM 893 SG CYS A 63 12.243 8.125 2.121 1.00 0.00 S ATOM 0 H CYS A 63 12.466 4.984 1.129 1.00 0.00 H new ATOM 0 HA CYS A 63 10.211 6.395 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.967 7.420 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 63 10.946 6.109 2.380 1.00 0.00 H new ATOM 898 N LYS A 64 11.622 7.863 -1.627 1.00 0.00 N ATOM 899 CA LYS A 64 12.481 8.742 -2.469 1.00 0.00 C ATOM 900 C LYS A 64 11.696 9.988 -2.890 1.00 0.00 C ATOM 901 O LYS A 64 10.582 9.897 -3.365 1.00 0.00 O ATOM 902 CB LYS A 64 12.839 7.894 -3.689 1.00 0.00 C ATOM 903 CG LYS A 64 14.287 7.417 -3.574 1.00 0.00 C ATOM 904 CD LYS A 64 15.099 7.960 -4.752 1.00 0.00 C ATOM 905 CE LYS A 64 16.588 7.933 -4.401 1.00 0.00 C ATOM 906 NZ LYS A 64 17.254 7.351 -5.600 1.00 0.00 N ATOM 0 H LYS A 64 10.664 7.752 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 64 13.370 9.087 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.168 7.038 -3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.709 8.477 -4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.719 7.757 -2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.323 6.328 -3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 64 14.914 7.360 -5.643 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.787 8.979 -4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 64 16.962 8.935 -4.188 1.00 0.00 H new ATOM 0 HE3 LYS A 64 16.774 7.328 -3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 18.280 7.299 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 16.883 6.395 -5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 17.065 7.952 -6.428 1.00 0.00 H new ATOM 920 N MET A 65 12.268 11.148 -2.723 1.00 0.00 N ATOM 921 CA MET A 65 11.547 12.394 -3.115 1.00 0.00 C ATOM 922 C MET A 65 12.057 12.899 -4.466 1.00 0.00 C ATOM 923 O MET A 65 13.219 12.757 -4.795 1.00 0.00 O ATOM 924 CB MET A 65 11.864 13.399 -2.009 1.00 0.00 C ATOM 925 CG MET A 65 11.456 12.820 -0.654 1.00 0.00 C ATOM 926 SD MET A 65 11.333 14.160 0.558 1.00 0.00 S ATOM 927 CE MET A 65 10.172 15.195 -0.366 1.00 0.00 C ATOM 0 H MET A 65 13.200 11.288 -2.334 1.00 0.00 H new ATOM 0 HA MET A 65 10.474 12.234 -3.224 1.00 0.00 H new ATOM 0 HB2 MET A 65 12.929 13.632 -2.010 1.00 0.00 H new ATOM 0 HB3 MET A 65 11.333 14.334 -2.191 1.00 0.00 H new ATOM 0 HG2 MET A 65 10.500 12.303 -0.740 1.00 0.00 H new ATOM 0 HG3 MET A 65 12.189 12.083 -0.325 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.760 15.958 0.294 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.692 15.674 -1.195 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.363 14.577 -0.754 1.00 0.00 H new ATOM 937 N THR A 66 11.196 13.485 -5.253 1.00 0.00 N ATOM 938 CA THR A 66 11.628 13.995 -6.586 1.00 0.00 C ATOM 939 C THR A 66 12.178 15.419 -6.467 1.00 0.00 C ATOM 940 O THR A 66 12.228 15.991 -5.396 1.00 0.00 O ATOM 941 CB THR A 66 10.362 13.981 -7.445 1.00 0.00 C ATOM 942 OG1 THR A 66 9.354 13.223 -6.791 1.00 0.00 O ATOM 943 CG2 THR A 66 10.673 13.353 -8.805 1.00 0.00 C ATOM 0 H THR A 66 10.212 13.633 -5.030 1.00 0.00 H new ATOM 0 HA THR A 66 12.424 13.387 -7.017 1.00 0.00 H new ATOM 0 HB THR A 66 10.011 15.003 -7.590 1.00 0.00 H new ATOM 0 HG1 THR A 66 8.542 13.215 -7.340 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.771 13.343 -9.416 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.445 13.936 -9.307 1.00 0.00 H new ATOM 0 HG23 THR A 66 11.025 12.331 -8.662 1.00 0.00 H new ATOM 951 N ASP A 67 12.591 15.991 -7.564 1.00 0.00 N ATOM 952 CA ASP A 67 13.141 17.379 -7.533 1.00 0.00 C ATOM 953 C ASP A 67 12.061 18.371 -7.095 1.00 0.00 C ATOM 954 O ASP A 67 12.342 19.509 -6.774 1.00 0.00 O ATOM 955 CB ASP A 67 13.578 17.662 -8.971 1.00 0.00 C ATOM 956 CG ASP A 67 15.002 18.221 -8.971 1.00 0.00 C ATOM 957 OD1 ASP A 67 15.676 18.073 -7.965 1.00 0.00 O ATOM 958 OD2 ASP A 67 15.395 18.785 -9.980 1.00 0.00 O ATOM 0 H ASP A 67 12.572 15.556 -8.486 1.00 0.00 H new ATOM 0 HA ASP A 67 13.965 17.480 -6.827 1.00 0.00 H new ATOM 0 HB2 ASP A 67 13.535 16.747 -9.562 1.00 0.00 H new ATOM 0 HB3 ASP A 67 12.896 18.374 -9.436 1.00 0.00 H new ATOM 963 N SER A 68 10.827 17.949 -7.075 1.00 0.00 N ATOM 964 CA SER A 68 9.730 18.865 -6.656 1.00 0.00 C ATOM 965 C SER A 68 9.433 18.649 -5.175 1.00 0.00 C ATOM 966 O SER A 68 8.453 19.132 -4.645 1.00 0.00 O ATOM 967 CB SER A 68 8.529 18.468 -7.512 1.00 0.00 C ATOM 968 OG SER A 68 7.871 19.642 -7.969 1.00 0.00 O ATOM 0 H SER A 68 10.531 17.007 -7.331 1.00 0.00 H new ATOM 0 HA SER A 68 9.983 19.917 -6.789 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.855 17.866 -8.360 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.841 17.854 -6.931 1.00 0.00 H new ATOM 0 HG SER A 68 7.100 19.392 -8.520 1.00 0.00 H new ATOM 974 N ASN A 69 10.283 17.919 -4.510 1.00 0.00 N ATOM 975 CA ASN A 69 10.076 17.652 -3.062 1.00 0.00 C ATOM 976 C ASN A 69 8.916 16.675 -2.864 1.00 0.00 C ATOM 977 O ASN A 69 8.417 16.500 -1.771 1.00 0.00 O ATOM 978 CB ASN A 69 9.753 19.012 -2.441 1.00 0.00 C ATOM 979 CG ASN A 69 10.242 19.044 -0.992 1.00 0.00 C ATOM 980 OD1 ASN A 69 9.461 18.901 -0.073 1.00 0.00 O ATOM 981 ND2 ASN A 69 11.511 19.226 -0.749 1.00 0.00 N ATOM 0 H ASN A 69 11.118 17.493 -4.911 1.00 0.00 H new ATOM 0 HA ASN A 69 10.952 17.198 -2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.230 19.807 -3.014 1.00 0.00 H new ATOM 0 HB3 ASN A 69 8.679 19.194 -2.477 1.00 0.00 H new ATOM 0 HD21 ASN A 69 11.848 19.248 0.214 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.166 19.346 -1.522 1.00 0.00 H new ATOM 988 N LYS A 70 8.489 16.032 -3.916 1.00 0.00 N ATOM 989 CA LYS A 70 7.366 15.062 -3.789 1.00 0.00 C ATOM 990 C LYS A 70 7.917 13.672 -3.458 1.00 0.00 C ATOM 991 O LYS A 70 8.731 13.131 -4.180 1.00 0.00 O ATOM 992 CB LYS A 70 6.688 15.061 -5.158 1.00 0.00 C ATOM 993 CG LYS A 70 5.316 15.729 -5.049 1.00 0.00 C ATOM 994 CD LYS A 70 5.463 17.237 -5.266 1.00 0.00 C ATOM 995 CE LYS A 70 5.719 17.925 -3.923 1.00 0.00 C ATOM 996 NZ LYS A 70 5.861 19.371 -4.254 1.00 0.00 N ATOM 0 H LYS A 70 8.869 16.136 -4.857 1.00 0.00 H new ATOM 0 HA LYS A 70 6.670 15.329 -2.994 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.306 15.592 -5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.579 14.039 -5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.636 15.309 -5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.881 15.533 -4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.286 17.438 -5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 70 4.560 17.638 -5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.895 17.757 -3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.620 17.538 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.314 19.938 -3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.864 19.642 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.504 19.544 -5.216 1.00 0.00 H new ATOM 1010 N ILE A 71 7.490 13.093 -2.369 1.00 0.00 N ATOM 1011 CA ILE A 71 8.003 11.747 -1.998 1.00 0.00 C ATOM 1012 C ILE A 71 7.370 10.665 -2.871 1.00 0.00 C ATOM 1013 O ILE A 71 6.165 10.585 -3.008 1.00 0.00 O ATOM 1014 CB ILE A 71 7.598 11.555 -0.539 1.00 0.00 C ATOM 1015 CG1 ILE A 71 7.836 10.101 -0.137 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.114 11.894 -0.364 1.00 0.00 C ATOM 1017 CD1 ILE A 71 9.177 9.640 -0.698 1.00 0.00 C ATOM 0 H ILE A 71 6.810 13.494 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 71 9.081 11.672 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 71 8.195 12.214 0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.830 10.006 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.033 9.470 -0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.830 11.755 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 71 5.941 12.931 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 71 5.514 11.237 -0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.353 8.602 -0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 71 9.164 9.722 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 71 9.974 10.266 -0.296 1.00 0.00 H new ATOM 1029 N VAL A 72 8.178 9.826 -3.459 1.00 0.00 N ATOM 1030 CA VAL A 72 7.634 8.737 -4.317 1.00 0.00 C ATOM 1031 C VAL A 72 7.678 7.408 -3.560 1.00 0.00 C ATOM 1032 O VAL A 72 8.604 7.131 -2.823 1.00 0.00 O ATOM 1033 CB VAL A 72 8.556 8.695 -5.534 1.00 0.00 C ATOM 1034 CG1 VAL A 72 8.046 7.647 -6.525 1.00 0.00 C ATOM 1035 CG2 VAL A 72 8.571 10.068 -6.209 1.00 0.00 C ATOM 0 H VAL A 72 9.195 9.848 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 72 6.596 8.909 -4.602 1.00 0.00 H new ATOM 0 HB VAL A 72 9.565 8.434 -5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.704 7.617 -7.394 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.033 6.668 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.037 7.908 -6.843 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.229 10.039 -7.078 1.00 0.00 H new ATOM 0 HG22 VAL A 72 7.561 10.328 -6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 72 8.934 10.816 -5.504 1.00 0.00 H new ATOM 1045 N CYS A 73 6.683 6.586 -3.736 1.00 0.00 N ATOM 1046 CA CYS A 73 6.663 5.274 -3.027 1.00 0.00 C ATOM 1047 C CYS A 73 7.014 4.140 -3.992 1.00 0.00 C ATOM 1048 O CYS A 73 6.466 4.040 -5.073 1.00 0.00 O ATOM 1049 CB CYS A 73 5.226 5.117 -2.526 1.00 0.00 C ATOM 1050 SG CYS A 73 4.986 3.429 -1.920 1.00 0.00 S ATOM 0 H CYS A 73 5.881 6.765 -4.340 1.00 0.00 H new ATOM 0 HA CYS A 73 7.389 5.237 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.026 5.834 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 73 4.523 5.330 -3.331 1.00 0.00 H new ATOM 1055 N LYS A 74 7.924 3.285 -3.613 1.00 0.00 N ATOM 1056 CA LYS A 74 8.310 2.157 -4.508 1.00 0.00 C ATOM 1057 C LYS A 74 8.566 0.890 -3.687 1.00 0.00 C ATOM 1058 O LYS A 74 9.427 0.859 -2.829 1.00 0.00 O ATOM 1059 CB LYS A 74 9.595 2.619 -5.195 1.00 0.00 C ATOM 1060 CG LYS A 74 10.289 1.420 -5.843 1.00 0.00 C ATOM 1061 CD LYS A 74 10.879 1.837 -7.192 1.00 0.00 C ATOM 1062 CE LYS A 74 11.317 0.591 -7.966 1.00 0.00 C ATOM 1063 NZ LYS A 74 12.600 0.179 -7.336 1.00 0.00 N ATOM 0 H LYS A 74 8.418 3.319 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 74 7.527 1.915 -5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 74 9.366 3.371 -5.950 1.00 0.00 H new ATOM 0 HB3 LYS A 74 10.259 3.088 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 74 11.077 1.046 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 74 9.577 0.606 -5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 74 10.140 2.394 -7.767 1.00 0.00 H new ATOM 0 HD3 LYS A 74 11.730 2.501 -7.039 1.00 0.00 H new ATOM 0 HE2 LYS A 74 10.571 -0.200 -7.896 1.00 0.00 H new ATOM 0 HE3 LYS A 74 11.450 0.811 -9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 13.015 -0.607 -7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 13.259 0.983 -7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 12.424 -0.127 -6.358 1.00 0.00 H new ATOM 1077 N CYS A 75 7.829 -0.155 -3.943 1.00 0.00 N ATOM 1078 CA CYS A 75 8.034 -1.420 -3.179 1.00 0.00 C ATOM 1079 C CYS A 75 8.416 -2.556 -4.131 1.00 0.00 C ATOM 1080 O CYS A 75 7.716 -2.840 -5.083 1.00 0.00 O ATOM 1081 CB CYS A 75 6.687 -1.710 -2.516 1.00 0.00 C ATOM 1082 SG CYS A 75 6.961 -2.411 -0.868 1.00 0.00 S ATOM 0 H CYS A 75 7.093 -0.189 -4.648 1.00 0.00 H new ATOM 0 HA CYS A 75 8.837 -1.332 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 75 6.103 -0.793 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 75 6.111 -2.405 -3.127 1.00 0.00 H new ATOM 1087 N THR A 76 9.520 -3.205 -3.885 1.00 0.00 N ATOM 1088 CA THR A 76 9.942 -4.321 -4.779 1.00 0.00 C ATOM 1089 C THR A 76 10.735 -5.365 -3.989 1.00 0.00 C ATOM 1090 O THR A 76 11.816 -5.761 -4.375 1.00 0.00 O ATOM 1091 CB THR A 76 10.827 -3.665 -5.840 1.00 0.00 C ATOM 1092 OG1 THR A 76 11.548 -4.669 -6.540 1.00 0.00 O ATOM 1093 CG2 THR A 76 11.811 -2.706 -5.164 1.00 0.00 C ATOM 0 H THR A 76 10.148 -3.012 -3.105 1.00 0.00 H new ATOM 0 HA THR A 76 9.091 -4.839 -5.221 1.00 0.00 H new ATOM 0 HB THR A 76 10.204 -3.109 -6.541 1.00 0.00 H new ATOM 0 HG1 THR A 76 12.131 -5.148 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 76 12.442 -2.239 -5.920 1.00 0.00 H new ATOM 0 HG22 THR A 76 11.258 -1.936 -4.627 1.00 0.00 H new ATOM 0 HG23 THR A 76 12.435 -3.260 -4.463 1.00 0.00 H new ATOM 1101 N LYS A 77 10.205 -5.814 -2.884 1.00 0.00 N ATOM 1102 CA LYS A 77 10.930 -6.832 -2.070 1.00 0.00 C ATOM 1103 C LYS A 77 10.886 -8.194 -2.770 1.00 0.00 C ATOM 1104 O LYS A 77 10.348 -9.151 -2.252 1.00 0.00 O ATOM 1105 CB LYS A 77 10.176 -6.886 -0.742 1.00 0.00 C ATOM 1106 CG LYS A 77 10.990 -7.688 0.275 1.00 0.00 C ATOM 1107 CD LYS A 77 10.056 -8.597 1.076 1.00 0.00 C ATOM 1108 CE LYS A 77 8.958 -7.751 1.730 1.00 0.00 C ATOM 1109 NZ LYS A 77 7.715 -8.098 0.987 1.00 0.00 N ATOM 0 H LYS A 77 9.303 -5.521 -2.510 1.00 0.00 H new ATOM 0 HA LYS A 77 11.981 -6.580 -1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.002 -5.877 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 77 9.198 -7.346 -0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 77 11.744 -8.285 -0.237 1.00 0.00 H new ATOM 0 HG3 LYS A 77 11.520 -7.012 0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.611 -9.347 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.620 -9.134 1.839 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.861 -7.981 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 77 9.180 -6.687 1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.252 -7.227 0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.955 -8.693 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.069 -8.617 1.615 1.00 0.00 H new ATOM 1123 N GLU A 78 11.449 -8.286 -3.943 1.00 0.00 N ATOM 1124 CA GLU A 78 11.441 -9.586 -4.675 1.00 0.00 C ATOM 1125 C GLU A 78 10.010 -9.962 -5.068 1.00 0.00 C ATOM 1126 O GLU A 78 9.204 -10.335 -4.238 1.00 0.00 O ATOM 1127 CB GLU A 78 12.011 -10.603 -3.685 1.00 0.00 C ATOM 1128 CG GLU A 78 13.213 -11.307 -4.314 1.00 0.00 C ATOM 1129 CD GLU A 78 14.345 -11.398 -3.289 1.00 0.00 C ATOM 1130 OE1 GLU A 78 14.056 -11.312 -2.108 1.00 0.00 O ATOM 1131 OE2 GLU A 78 15.483 -11.555 -3.703 1.00 0.00 O ATOM 0 H GLU A 78 11.914 -7.518 -4.427 1.00 0.00 H new ATOM 0 HA GLU A 78 12.023 -9.545 -5.596 1.00 0.00 H new ATOM 0 HB2 GLU A 78 12.310 -10.102 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.247 -11.333 -3.417 1.00 0.00 H new ATOM 0 HG2 GLU A 78 12.929 -12.305 -4.648 1.00 0.00 H new ATOM 0 HG3 GLU A 78 13.549 -10.759 -5.195 1.00 0.00 H new ATOM 1138 N GLY A 79 9.686 -9.867 -6.328 1.00 0.00 N ATOM 1139 CA GLY A 79 8.308 -10.218 -6.774 1.00 0.00 C ATOM 1140 C GLY A 79 7.289 -9.460 -5.924 1.00 0.00 C ATOM 1141 O GLY A 79 6.183 -9.918 -5.706 1.00 0.00 O ATOM 0 H GLY A 79 10.317 -9.561 -7.069 1.00 0.00 H new ATOM 0 HA2 GLY A 79 8.179 -9.965 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 79 8.147 -11.292 -6.682 1.00 0.00 H new ATOM 1145 N SER A 80 7.650 -8.303 -5.439 1.00 0.00 N ATOM 1146 CA SER A 80 6.700 -7.515 -4.602 1.00 0.00 C ATOM 1147 C SER A 80 5.767 -6.692 -5.494 1.00 0.00 C ATOM 1148 O SER A 80 6.187 -6.097 -6.467 1.00 0.00 O ATOM 1149 CB SER A 80 7.583 -6.597 -3.759 1.00 0.00 C ATOM 1150 OG SER A 80 6.946 -6.347 -2.514 1.00 0.00 O ATOM 0 H SER A 80 8.561 -7.869 -5.586 1.00 0.00 H new ATOM 0 HA SER A 80 6.068 -8.152 -3.984 1.00 0.00 H new ATOM 0 HB2 SER A 80 8.557 -7.059 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.759 -5.659 -4.285 1.00 0.00 H new ATOM 0 HG SER A 80 6.801 -5.384 -2.408 1.00 0.00 H new ATOM 1156 N GLU A 81 4.503 -6.651 -5.170 1.00 0.00 N ATOM 1157 CA GLU A 81 3.544 -5.868 -6.000 1.00 0.00 C ATOM 1158 C GLU A 81 2.868 -4.791 -5.149 1.00 0.00 C ATOM 1159 O GLU A 81 1.929 -5.068 -4.430 1.00 0.00 O ATOM 1160 CB GLU A 81 2.518 -6.887 -6.492 1.00 0.00 C ATOM 1161 CG GLU A 81 1.578 -6.222 -7.500 1.00 0.00 C ATOM 1162 CD GLU A 81 2.332 -5.965 -8.807 1.00 0.00 C ATOM 1163 OE1 GLU A 81 3.413 -6.507 -8.960 1.00 0.00 O ATOM 1164 OE2 GLU A 81 1.814 -5.231 -9.631 1.00 0.00 O ATOM 0 H GLU A 81 4.093 -7.126 -4.366 1.00 0.00 H new ATOM 0 HA GLU A 81 4.036 -5.357 -6.828 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.025 -7.734 -6.955 1.00 0.00 H new ATOM 0 HB3 GLU A 81 1.947 -7.279 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 81 0.715 -6.861 -7.685 1.00 0.00 H new ATOM 0 HG3 GLU A 81 1.199 -5.283 -7.096 1.00 0.00 H new ATOM 1171 N PRO A 82 3.372 -3.591 -5.266 1.00 0.00 N ATOM 1172 CA PRO A 82 2.815 -2.449 -4.497 1.00 0.00 C ATOM 1173 C PRO A 82 1.332 -2.266 -4.825 1.00 0.00 C ATOM 1174 O PRO A 82 0.901 -2.494 -5.937 1.00 0.00 O ATOM 1175 CB PRO A 82 3.629 -1.245 -4.975 1.00 0.00 C ATOM 1176 CG PRO A 82 4.849 -1.816 -5.627 1.00 0.00 C ATOM 1177 CD PRO A 82 4.496 -3.194 -6.116 1.00 0.00 C ATOM 0 HA PRO A 82 2.879 -2.591 -3.418 1.00 0.00 H new ATOM 0 HB2 PRO A 82 3.057 -0.639 -5.677 1.00 0.00 H new ATOM 0 HB3 PRO A 82 3.898 -0.597 -4.140 1.00 0.00 H new ATOM 0 HG2 PRO A 82 5.172 -1.186 -6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 82 5.677 -1.860 -4.919 1.00 0.00 H new ATOM 0 HD2 PRO A 82 4.217 -3.185 -7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 82 5.336 -3.881 -6.015 1.00 0.00 H new ATOM 1185 N LEU A 83 0.545 -1.865 -3.864 1.00 0.00 N ATOM 1186 CA LEU A 83 -0.910 -1.680 -4.130 1.00 0.00 C ATOM 1187 C LEU A 83 -1.271 -0.196 -4.150 1.00 0.00 C ATOM 1188 O LEU A 83 -1.068 0.521 -3.191 1.00 0.00 O ATOM 1189 CB LEU A 83 -1.611 -2.417 -2.990 1.00 0.00 C ATOM 1190 CG LEU A 83 -2.590 -3.440 -3.573 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.806 -4.568 -4.246 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -3.451 -4.020 -2.450 1.00 0.00 C ATOM 0 H LEU A 83 0.844 -1.658 -2.911 1.00 0.00 H new ATOM 0 HA LEU A 83 -1.210 -2.070 -5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.876 -2.918 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -2.143 -1.708 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 83 -3.231 -2.952 -4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -2.502 -5.297 -4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -1.191 -4.156 -5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -1.166 -5.055 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -4.148 -4.748 -2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.810 -4.508 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -4.009 -3.217 -1.968 1.00 0.00 H new ATOM 1204 N PHE A 84 -1.804 0.258 -5.256 1.00 0.00 N ATOM 1205 CA PHE A 84 -2.192 1.692 -5.411 1.00 0.00 C ATOM 1206 C PHE A 84 -1.123 2.625 -4.845 1.00 0.00 C ATOM 1207 O PHE A 84 -0.433 3.311 -5.574 1.00 0.00 O ATOM 1208 CB PHE A 84 -3.518 1.888 -4.656 1.00 0.00 C ATOM 1209 CG PHE A 84 -3.817 0.715 -3.750 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -4.449 -0.423 -4.264 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -3.482 0.776 -2.390 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -4.747 -1.499 -3.419 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.777 -0.302 -1.548 1.00 0.00 C ATOM 1214 CZ PHE A 84 -4.409 -1.439 -2.062 1.00 0.00 C ATOM 0 H PHE A 84 -1.990 -0.319 -6.076 1.00 0.00 H new ATOM 0 HA PHE A 84 -2.299 1.935 -6.468 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -3.470 2.803 -4.065 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -4.331 2.013 -5.372 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -4.707 -0.471 -5.312 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.996 1.655 -1.992 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -5.238 -2.376 -3.815 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.517 -0.256 -0.501 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.636 -2.271 -1.412 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.992 2.672 -3.556 1.00 0.00 N ATOM 1225 CA GLU A 85 0.022 3.580 -2.941 1.00 0.00 C ATOM 1226 C GLU A 85 1.353 2.858 -2.731 1.00 0.00 C ATOM 1227 O GLU A 85 2.400 3.472 -2.694 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.580 3.991 -1.599 1.00 0.00 C ATOM 1229 CG GLU A 85 0.426 4.845 -0.828 1.00 0.00 C ATOM 1230 CD GLU A 85 -0.315 5.727 0.178 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -1.482 5.462 0.419 1.00 0.00 O ATOM 1232 OE2 GLU A 85 0.296 6.650 0.691 1.00 0.00 O ATOM 0 H GLU A 85 -1.541 2.123 -2.895 1.00 0.00 H new ATOM 0 HA GLU A 85 0.236 4.437 -3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -1.502 4.551 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.841 3.106 -1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 85 1.140 4.205 -0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 85 0.997 5.465 -1.519 1.00 0.00 H new ATOM 1239 N GLY A 86 1.326 1.565 -2.584 1.00 0.00 N ATOM 1240 CA GLY A 86 2.593 0.813 -2.366 1.00 0.00 C ATOM 1241 C GLY A 86 2.675 0.402 -0.901 1.00 0.00 C ATOM 1242 O GLY A 86 3.327 -0.560 -0.547 1.00 0.00 O ATOM 0 H GLY A 86 0.481 0.994 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 86 2.624 -0.068 -3.007 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.450 1.432 -2.633 1.00 0.00 H new ATOM 1246 N VAL A 87 2.006 1.123 -0.046 1.00 0.00 N ATOM 1247 CA VAL A 87 2.029 0.777 1.400 1.00 0.00 C ATOM 1248 C VAL A 87 1.839 -0.733 1.571 1.00 0.00 C ATOM 1249 O VAL A 87 2.240 -1.315 2.559 1.00 0.00 O ATOM 1250 CB VAL A 87 0.861 1.558 1.999 1.00 0.00 C ATOM 1251 CG1 VAL A 87 0.815 1.329 3.511 1.00 0.00 C ATOM 1252 CG2 VAL A 87 1.053 3.051 1.719 1.00 0.00 C ATOM 0 H VAL A 87 1.443 1.939 -0.288 1.00 0.00 H new ATOM 0 HA VAL A 87 2.971 1.029 1.888 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.072 1.217 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -0.019 1.886 3.938 1.00 0.00 H new ATOM 0 HG12 VAL A 87 0.683 0.266 3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 87 1.748 1.671 3.959 1.00 0.00 H new ATOM 0 HG21 VAL A 87 0.221 3.611 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 87 1.986 3.389 2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 87 1.089 3.218 0.642 1.00 0.00 H new ATOM 1262 N PHE A 88 1.250 -1.373 0.599 1.00 0.00 N ATOM 1263 CA PHE A 88 1.054 -2.848 0.676 1.00 0.00 C ATOM 1264 C PHE A 88 1.539 -3.476 -0.629 1.00 0.00 C ATOM 1265 O PHE A 88 0.803 -3.575 -1.588 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.452 -3.056 0.848 1.00 0.00 C ATOM 1267 CG PHE A 88 -0.947 -2.231 2.010 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -1.010 -0.842 1.893 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -1.344 -2.855 3.200 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -1.470 -0.071 2.966 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -1.802 -2.083 4.274 1.00 0.00 C ATOM 1272 CZ PHE A 88 -1.867 -0.692 4.156 1.00 0.00 C ATOM 0 H PHE A 88 0.894 -0.935 -0.250 1.00 0.00 H new ATOM 0 HA PHE A 88 1.607 -3.306 1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -0.976 -2.769 -0.064 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -0.666 -4.111 1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -0.704 -0.363 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -1.297 -3.930 3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -1.519 1.004 2.876 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -2.105 -2.562 5.193 1.00 0.00 H new ATOM 0 HZ PHE A 88 -2.224 -0.096 4.983 1.00 0.00 H new ATOM 1282 N CYS A 89 2.772 -3.890 -0.687 1.00 0.00 N ATOM 1283 CA CYS A 89 3.284 -4.490 -1.949 1.00 0.00 C ATOM 1284 C CYS A 89 3.469 -5.997 -1.787 1.00 0.00 C ATOM 1285 O CYS A 89 4.316 -6.458 -1.048 1.00 0.00 O ATOM 1286 CB CYS A 89 4.625 -3.801 -2.208 1.00 0.00 C ATOM 1287 SG CYS A 89 5.700 -3.988 -0.765 1.00 0.00 S ATOM 0 H CYS A 89 3.444 -3.840 0.079 1.00 0.00 H new ATOM 0 HA CYS A 89 2.592 -4.349 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 89 5.103 -4.234 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.466 -2.744 -2.420 1.00 0.00 H new ATOM 1292 N SER A 90 2.674 -6.767 -2.478 1.00 0.00 N ATOM 1293 CA SER A 90 2.788 -8.252 -2.375 1.00 0.00 C ATOM 1294 C SER A 90 2.288 -8.726 -1.008 1.00 0.00 C ATOM 1295 O SER A 90 3.078 -8.732 -0.079 1.00 0.00 O ATOM 1296 CB SER A 90 4.279 -8.554 -2.532 1.00 0.00 C ATOM 1297 OG SER A 90 4.466 -9.434 -3.632 1.00 0.00 O ATOM 1298 OXT SER A 90 1.122 -9.075 -0.915 1.00 0.00 O ATOM 0 H SER A 90 1.948 -6.432 -3.111 1.00 0.00 H new ATOM 0 HA SER A 90 2.190 -8.762 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 90 4.834 -7.630 -2.692 1.00 0.00 H new ATOM 0 HB3 SER A 90 4.668 -9.006 -1.620 1.00 0.00 H new ATOM 0 HG SER A 90 5.283 -9.959 -3.496 1.00 0.00 H new