USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 266 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 29 MET CE :methyl 157:sc= -0.0214 (180deg=-0.203) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -134:sc= -0.0702 (180deg=-1.82!) USER MOD Single : A 5 ASN : amide:sc= -0.0822 X(o=-0.082,f=-0.15) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 53:sc= 0.494 USER MOD Single : A 11 SER OG : rot 180:sc= -0.338 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.47) USER MOD Single : A 34 HIS : no HD1:sc= -1.93 K(o=-1.9,f=-3.1!) USER MOD Single : A 36 THR OG1 : rot 47:sc= 0.75 USER MOD ----------------------------------------------------------------- ATOM 9 N VAL A 2 -9.599 -1.473 -6.021 1.00 0.00 N ATOM 10 CA VAL A 2 -8.412 -1.436 -5.129 1.00 0.00 C ATOM 11 C VAL A 2 -8.057 0.020 -4.756 1.00 0.00 C ATOM 12 O VAL A 2 -6.993 0.547 -5.088 1.00 0.00 O ATOM 13 CB VAL A 2 -7.207 -2.171 -5.775 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.364 -3.696 -5.691 1.00 0.00 C ATOM 15 CG2 VAL A 2 -6.891 -1.766 -7.229 1.00 0.00 C ATOM 0 HA VAL A 2 -8.658 -1.964 -4.208 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.355 -1.846 -5.178 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.502 -4.177 -6.153 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.431 -3.998 -4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.271 -3.998 -6.214 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.034 -2.336 -7.587 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.755 -1.974 -7.861 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.661 -0.701 -7.268 1.00 0.00 H new ATOM 25 N GLU A 3 -9.013 0.688 -4.118 1.00 0.00 N ATOM 26 CA GLU A 3 -8.810 2.083 -3.657 1.00 0.00 C ATOM 27 C GLU A 3 -9.487 2.201 -2.289 1.00 0.00 C ATOM 28 O GLU A 3 -10.546 2.826 -2.175 1.00 0.00 O ATOM 29 CB GLU A 3 -9.371 3.108 -4.673 1.00 0.00 C ATOM 30 CG GLU A 3 -8.643 3.145 -6.026 1.00 0.00 C ATOM 31 CD GLU A 3 -9.221 4.210 -6.952 1.00 0.00 C ATOM 32 OE1 GLU A 3 -8.785 5.359 -7.019 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.275 3.736 -7.691 1.00 0.00 O ATOM 0 H GLU A 3 -9.932 0.302 -3.904 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.747 2.310 -3.574 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.423 2.884 -4.849 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.327 4.101 -4.226 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.583 3.341 -5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.716 2.169 -6.505 1.00 0.00 H new ATOM 41 N ILE A 4 -8.940 1.536 -1.267 1.00 0.00 N ATOM 42 CA ILE A 4 -9.610 1.587 0.072 1.00 0.00 C ATOM 43 C ILE A 4 -8.789 2.521 1.008 1.00 0.00 C ATOM 44 O ILE A 4 -8.891 2.472 2.235 1.00 0.00 O ATOM 45 CB ILE A 4 -9.772 0.111 0.569 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.403 -0.862 -0.465 1.00 0.00 C ATOM 47 CG2 ILE A 4 -10.594 0.027 1.872 1.00 0.00 C ATOM 48 CD1 ILE A 4 -11.843 -0.550 -0.900 1.00 0.00 C ATOM 0 H ILE A 4 -8.085 0.981 -1.313 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.610 2.019 0.043 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.745 -0.211 0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.772 -0.874 -1.354 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.382 -1.868 -0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.681 -1.015 2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.094 0.597 2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.588 0.440 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.175 -1.296 -1.622 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.499 -0.571 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.879 0.439 -1.358 1.00 0.00 H new ATOM 60 N ASN A 5 -8.027 3.436 0.410 1.00 0.00 N ATOM 61 CA ASN A 5 -7.015 4.194 1.124 1.00 0.00 C ATOM 62 C ASN A 5 -7.394 5.521 1.798 1.00 0.00 C ATOM 63 O ASN A 5 -8.012 6.416 1.220 1.00 0.00 O ATOM 64 CB ASN A 5 -5.906 4.323 0.051 1.00 0.00 C ATOM 65 CG ASN A 5 -5.920 5.580 -0.841 1.00 0.00 C ATOM 66 OD1 ASN A 5 -5.392 6.631 -0.480 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.515 5.487 -2.019 1.00 0.00 N ATOM 0 H ASN A 5 -8.098 3.668 -0.581 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.736 3.672 2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.942 4.281 0.558 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.963 3.449 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.541 6.294 -2.643 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.948 4.608 -2.304 1.00 0.00 H new ATOM 74 N VAL A 6 -7.015 5.571 3.074 1.00 0.00 N ATOM 75 CA VAL A 6 -7.127 6.790 3.896 1.00 0.00 C ATOM 76 C VAL A 6 -5.808 6.872 4.703 1.00 0.00 C ATOM 77 O VAL A 6 -5.801 7.037 5.925 1.00 0.00 O ATOM 78 CB VAL A 6 -8.417 6.848 4.762 1.00 0.00 C ATOM 79 CG1 VAL A 6 -9.671 7.094 3.908 1.00 0.00 C ATOM 80 CG2 VAL A 6 -8.639 5.611 5.654 1.00 0.00 C ATOM 0 H VAL A 6 -6.622 4.773 3.573 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.245 7.675 3.270 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.255 7.696 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.549 7.127 4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.572 8.043 3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.782 6.287 3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.560 5.734 6.224 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.715 4.721 5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.799 5.502 6.341 1.00 0.00 H new ATOM 90 N LYS A 7 -4.689 6.762 3.966 1.00 0.00 N ATOM 91 CA LYS A 7 -3.310 6.780 4.515 1.00 0.00 C ATOM 92 C LYS A 7 -3.062 5.492 5.331 1.00 0.00 C ATOM 93 O LYS A 7 -3.688 5.284 6.373 1.00 0.00 O ATOM 94 CB LYS A 7 -3.014 8.061 5.325 1.00 0.00 C ATOM 95 CG LYS A 7 -3.314 9.326 4.508 1.00 0.00 C ATOM 96 CD LYS A 7 -2.806 10.604 5.194 1.00 0.00 C ATOM 97 CE LYS A 7 -3.116 11.885 4.406 1.00 0.00 C ATOM 98 NZ LYS A 7 -2.351 11.968 3.149 1.00 0.00 N ATOM 0 H LYS A 7 -4.712 6.656 2.952 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.607 6.800 3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.614 8.064 6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.968 8.065 5.632 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.852 9.237 3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.389 9.406 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.255 10.678 6.185 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.728 10.526 5.337 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.182 11.922 4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.889 12.753 5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.594 12.849 2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.333 11.959 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.586 11.154 2.545 1.00 0.00 H new ATOM 111 N CYS A 8 -2.169 4.611 4.851 1.00 0.00 N ATOM 112 CA CYS A 8 -1.911 3.348 5.562 1.00 0.00 C ATOM 113 C CYS A 8 -0.492 2.859 5.277 1.00 0.00 C ATOM 114 O CYS A 8 -0.212 2.282 4.222 1.00 0.00 O ATOM 115 CB CYS A 8 -2.911 2.260 5.144 1.00 0.00 C ATOM 116 SG CYS A 8 -2.566 0.825 6.209 1.00 0.00 S ATOM 0 H CYS A 8 -1.627 4.743 3.997 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.027 3.541 6.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.937 2.603 5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.790 2.003 4.092 1.00 0.00 H new ATOM 121 N SER A 9 0.396 3.077 6.248 1.00 0.00 N ATOM 122 CA SER A 9 1.789 2.614 6.121 1.00 0.00 C ATOM 123 C SER A 9 2.014 1.303 6.914 1.00 0.00 C ATOM 124 O SER A 9 2.844 1.247 7.824 1.00 0.00 O ATOM 125 CB SER A 9 2.731 3.762 6.532 1.00 0.00 C ATOM 126 OG SER A 9 2.710 3.997 7.936 1.00 0.00 O ATOM 0 H SER A 9 0.186 3.563 7.120 1.00 0.00 H new ATOM 0 HA SER A 9 2.015 2.359 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.748 3.525 6.220 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.441 4.673 6.008 1.00 0.00 H new ATOM 0 HG SER A 9 2.890 3.159 8.411 1.00 0.00 H new ATOM 132 N GLY A 10 1.250 0.243 6.590 1.00 0.00 N ATOM 133 CA GLY A 10 1.454 -1.066 7.217 1.00 0.00 C ATOM 134 C GLY A 10 2.233 -1.807 6.134 1.00 0.00 C ATOM 135 O GLY A 10 1.661 -2.595 5.382 1.00 0.00 O ATOM 0 H GLY A 10 0.495 0.271 5.905 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.016 -0.991 8.148 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.511 -1.559 7.453 1.00 0.00 H new ATOM 139 N SER A 11 3.525 -1.470 6.051 1.00 0.00 N ATOM 140 CA SER A 11 4.452 -1.999 5.027 1.00 0.00 C ATOM 141 C SER A 11 4.298 -3.528 4.842 1.00 0.00 C ATOM 142 O SER A 11 3.500 -3.787 3.966 1.00 0.00 O ATOM 143 CB SER A 11 5.832 -1.432 5.406 1.00 0.00 C ATOM 144 OG SER A 11 6.826 -1.819 4.473 1.00 0.00 O ATOM 0 H SER A 11 3.967 -0.816 6.697 1.00 0.00 H new ATOM 0 HA SER A 11 4.240 -1.673 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.779 -0.344 5.453 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.109 -1.781 6.401 1.00 0.00 H new ATOM 0 HG SER A 11 7.690 -1.442 4.740 1.00 0.00 H new ATOM 150 N PRO A 12 4.885 -4.565 5.478 1.00 0.00 N ATOM 151 CA PRO A 12 4.479 -5.966 5.168 1.00 0.00 C ATOM 152 C PRO A 12 3.022 -6.248 5.589 1.00 0.00 C ATOM 153 O PRO A 12 2.676 -6.695 6.682 1.00 0.00 O ATOM 154 CB PRO A 12 5.594 -6.834 5.759 1.00 0.00 C ATOM 155 CG PRO A 12 6.553 -5.862 6.431 1.00 0.00 C ATOM 156 CD PRO A 12 6.333 -4.626 5.571 1.00 0.00 C ATOM 0 HA PRO A 12 4.411 -6.199 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.195 -7.551 6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.098 -7.408 4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.304 -5.689 7.478 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.586 -6.210 6.402 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.749 -3.730 6.033 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.799 -4.725 4.591 1.00 0.00 H new ATOM 164 N GLN A 13 2.219 -5.899 4.581 1.00 0.00 N ATOM 165 CA GLN A 13 0.757 -5.880 4.562 1.00 0.00 C ATOM 166 C GLN A 13 0.329 -5.190 3.242 1.00 0.00 C ATOM 167 O GLN A 13 -0.472 -5.724 2.477 1.00 0.00 O ATOM 168 CB GLN A 13 0.159 -5.149 5.796 1.00 0.00 C ATOM 169 CG GLN A 13 -0.542 -6.153 6.709 1.00 0.00 C ATOM 170 CD GLN A 13 -1.314 -5.475 7.841 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.462 -5.064 7.678 1.00 0.00 O ATOM 172 NE2 GLN A 13 -0.700 -5.345 9.006 1.00 0.00 N ATOM 0 H GLN A 13 2.607 -5.599 3.687 1.00 0.00 H new ATOM 0 HA GLN A 13 0.374 -6.899 4.612 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.950 -4.637 6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.548 -4.386 5.470 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.228 -6.759 6.118 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.198 -6.831 7.134 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.252 -5.692 9.122 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.179 -4.898 9.788 1.00 0.00 H new ATOM 181 N CYS A 14 0.910 -4.018 2.975 1.00 0.00 N ATOM 182 CA CYS A 14 0.726 -3.275 1.725 1.00 0.00 C ATOM 183 C CYS A 14 2.003 -3.584 0.884 1.00 0.00 C ATOM 184 O CYS A 14 1.997 -4.125 -0.229 1.00 0.00 O ATOM 185 CB CYS A 14 0.817 -1.746 1.962 1.00 0.00 C ATOM 186 SG CYS A 14 -0.572 -0.679 2.008 1.00 0.00 S ATOM 0 H CYS A 14 1.533 -3.550 3.633 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.232 -3.544 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.333 -1.615 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.475 -1.356 1.186 1.00 0.00 H new ATOM 191 N LEU A 15 3.124 -3.183 1.496 1.00 0.00 N ATOM 192 CA LEU A 15 4.440 -3.308 0.924 1.00 0.00 C ATOM 193 C LEU A 15 4.941 -4.740 0.789 1.00 0.00 C ATOM 194 O LEU A 15 5.849 -4.900 -0.014 1.00 0.00 O ATOM 195 CB LEU A 15 5.489 -2.525 1.744 1.00 0.00 C ATOM 196 CG LEU A 15 6.667 -2.049 0.869 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.239 -0.906 -0.067 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.869 -1.595 1.704 1.00 0.00 C ATOM 0 H LEU A 15 3.125 -2.755 2.422 1.00 0.00 H new ATOM 0 HA LEU A 15 4.327 -2.894 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.014 -1.663 2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.866 -3.157 2.548 1.00 0.00 H new ATOM 0 HG LEU A 15 6.971 -2.911 0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.090 -0.592 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.438 -1.252 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.885 -0.063 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.671 -1.270 1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.573 -0.767 2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.220 -2.425 2.318 1.00 0.00 H new ATOM 210 N LYS A 16 4.495 -5.791 1.505 1.00 0.00 N ATOM 211 CA LYS A 16 5.047 -7.136 1.172 1.00 0.00 C ATOM 212 C LYS A 16 4.670 -7.413 -0.316 1.00 0.00 C ATOM 213 O LYS A 16 5.605 -7.461 -1.122 1.00 0.00 O ATOM 214 CB LYS A 16 4.717 -8.155 2.275 1.00 0.00 C ATOM 215 CG LYS A 16 4.823 -9.634 1.870 1.00 0.00 C ATOM 216 CD LYS A 16 4.501 -10.565 3.046 1.00 0.00 C ATOM 217 CE LYS A 16 4.612 -12.042 2.649 1.00 0.00 C ATOM 218 NZ LYS A 16 4.293 -12.913 3.791 1.00 0.00 N ATOM 0 H LYS A 16 3.810 -5.756 2.260 1.00 0.00 H new ATOM 0 HA LYS A 16 6.134 -7.217 1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.385 -7.979 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.703 -7.966 2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.138 -9.837 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.829 -9.841 1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.183 -10.358 3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.493 -10.360 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.933 -12.254 1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.621 -12.254 2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.374 -13.909 3.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.957 -12.723 4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.322 -12.724 4.111 1.00 0.00 H new ATOM 231 N PRO A 17 3.401 -7.444 -0.780 1.00 0.00 N ATOM 232 CA PRO A 17 3.127 -7.556 -2.227 1.00 0.00 C ATOM 233 C PRO A 17 3.716 -6.362 -3.046 1.00 0.00 C ATOM 234 O PRO A 17 4.130 -6.597 -4.184 1.00 0.00 O ATOM 235 CB PRO A 17 1.610 -7.757 -2.251 1.00 0.00 C ATOM 236 CG PRO A 17 1.388 -8.560 -0.971 1.00 0.00 C ATOM 237 CD PRO A 17 2.241 -7.799 0.048 1.00 0.00 C ATOM 0 HA PRO A 17 3.626 -8.379 -2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.071 -6.810 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.282 -8.300 -3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.337 -8.584 -0.684 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.712 -9.595 -1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.730 -6.921 0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.516 -8.418 0.902 1.00 0.00 H new ATOM 245 N CYS A 18 3.795 -5.116 -2.514 1.00 0.00 N ATOM 246 CA CYS A 18 4.484 -4.013 -3.228 1.00 0.00 C ATOM 247 C CYS A 18 5.898 -3.777 -2.668 1.00 0.00 C ATOM 248 O CYS A 18 6.307 -2.656 -2.363 1.00 0.00 O ATOM 249 CB CYS A 18 3.696 -2.707 -3.195 1.00 0.00 C ATOM 250 SG CYS A 18 4.682 -1.403 -4.010 1.00 0.00 S ATOM 0 H CYS A 18 3.399 -4.854 -1.611 1.00 0.00 H new ATOM 0 HA CYS A 18 4.559 -4.332 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.740 -2.830 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.475 -2.425 -2.165 1.00 0.00 H new ATOM 255 N LYS A 19 6.673 -4.854 -2.563 1.00 0.00 N ATOM 256 CA LYS A 19 8.108 -4.741 -2.139 1.00 0.00 C ATOM 257 C LYS A 19 8.915 -4.448 -3.435 1.00 0.00 C ATOM 258 O LYS A 19 9.860 -5.126 -3.841 1.00 0.00 O ATOM 259 CB LYS A 19 8.584 -5.990 -1.356 1.00 0.00 C ATOM 260 CG LYS A 19 8.900 -5.661 0.115 1.00 0.00 C ATOM 261 CD LYS A 19 9.047 -6.906 1.000 1.00 0.00 C ATOM 262 CE LYS A 19 8.873 -6.550 2.483 1.00 0.00 C ATOM 263 NZ LYS A 19 9.055 -7.737 3.333 1.00 0.00 N ATOM 0 H LYS A 19 6.361 -5.806 -2.756 1.00 0.00 H new ATOM 0 HA LYS A 19 8.260 -3.931 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.814 -6.760 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.473 -6.402 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.822 -5.081 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.107 -5.030 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.306 -7.651 0.712 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.028 -7.355 0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.594 -5.783 2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.881 -6.130 2.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.933 -7.471 4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.350 -8.458 3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.011 -8.122 3.192 1.00 0.00 H new ATOM 276 N ASP A 20 8.460 -3.350 -4.039 1.00 0.00 N ATOM 277 CA ASP A 20 8.906 -2.867 -5.349 1.00 0.00 C ATOM 278 C ASP A 20 9.080 -1.330 -5.450 1.00 0.00 C ATOM 279 O ASP A 20 9.934 -0.906 -6.232 1.00 0.00 O ATOM 280 CB ASP A 20 7.783 -3.331 -6.317 1.00 0.00 C ATOM 281 CG ASP A 20 7.958 -4.779 -6.780 1.00 0.00 C ATOM 282 OD1 ASP A 20 8.733 -5.115 -7.676 1.00 0.00 O ATOM 283 OD2 ASP A 20 7.154 -5.645 -6.085 1.00 0.00 O ATOM 0 H ASP A 20 7.749 -2.752 -3.618 1.00 0.00 H new ATOM 0 HA ASP A 20 9.898 -3.261 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.817 -3.227 -5.822 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.767 -2.676 -7.188 1.00 0.00 H new ATOM 289 N ALA A 21 8.316 -0.487 -4.720 1.00 0.00 N ATOM 290 CA ALA A 21 8.435 0.982 -4.874 1.00 0.00 C ATOM 291 C ALA A 21 8.893 1.720 -3.593 1.00 0.00 C ATOM 292 O ALA A 21 10.094 1.978 -3.475 1.00 0.00 O ATOM 293 CB ALA A 21 7.095 1.500 -5.423 1.00 0.00 C ATOM 0 H ALA A 21 7.625 -0.788 -4.033 1.00 0.00 H new ATOM 0 HA ALA A 21 9.238 1.200 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.147 2.581 -5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.891 1.032 -6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.296 1.254 -4.724 1.00 0.00 H new ATOM 299 N GLY A 22 8.001 2.088 -2.656 1.00 0.00 N ATOM 300 CA GLY A 22 8.414 2.854 -1.466 1.00 0.00 C ATOM 301 C GLY A 22 7.804 2.332 -0.173 1.00 0.00 C ATOM 302 O GLY A 22 8.353 1.448 0.485 1.00 0.00 O ATOM 0 H GLY A 22 7.005 1.872 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.501 2.827 -1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.130 3.898 -1.598 1.00 0.00 H new ATOM 306 N MET A 23 6.678 2.946 0.190 1.00 0.00 N ATOM 307 CA MET A 23 5.966 2.615 1.433 1.00 0.00 C ATOM 308 C MET A 23 4.451 2.671 1.192 1.00 0.00 C ATOM 309 O MET A 23 3.813 1.615 1.171 1.00 0.00 O ATOM 310 CB MET A 23 6.375 3.531 2.616 1.00 0.00 C ATOM 311 CG MET A 23 7.818 3.367 3.114 1.00 0.00 C ATOM 312 SD MET A 23 8.962 4.235 2.023 1.00 0.00 S ATOM 313 CE MET A 23 10.528 3.780 2.785 1.00 0.00 C ATOM 0 H MET A 23 6.234 3.681 -0.361 1.00 0.00 H new ATOM 0 HA MET A 23 6.250 1.602 1.718 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.229 4.569 2.316 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.698 3.342 3.449 1.00 0.00 H new ATOM 0 HG2 MET A 23 7.906 3.757 4.128 1.00 0.00 H new ATOM 0 HG3 MET A 23 8.077 2.309 3.156 1.00 0.00 H new ATOM 0 HE1 MET A 23 11.348 4.236 2.231 1.00 0.00 H new ATOM 0 HE2 MET A 23 10.547 4.132 3.816 1.00 0.00 H new ATOM 0 HE3 MET A 23 10.639 2.696 2.770 1.00 0.00 H new ATOM 323 N ARG A 24 3.867 3.866 1.003 1.00 0.00 N ATOM 324 CA ARG A 24 2.396 3.951 0.858 1.00 0.00 C ATOM 325 C ARG A 24 1.809 5.145 0.052 1.00 0.00 C ATOM 326 O ARG A 24 2.480 6.039 -0.469 1.00 0.00 O ATOM 327 CB ARG A 24 1.826 3.970 2.311 1.00 0.00 C ATOM 328 CG ARG A 24 1.949 5.310 3.069 1.00 0.00 C ATOM 329 CD ARG A 24 0.695 6.205 2.986 1.00 0.00 C ATOM 330 NE ARG A 24 0.893 7.480 3.706 1.00 0.00 N ATOM 331 CZ ARG A 24 0.767 7.616 5.033 1.00 0.00 C ATOM 332 NH1 ARG A 24 0.450 6.608 5.837 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.967 8.806 5.567 1.00 0.00 N ATOM 0 H ARG A 24 4.363 4.756 0.948 1.00 0.00 H new ATOM 0 HA ARG A 24 2.098 3.095 0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.772 3.694 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.335 3.200 2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.164 5.102 4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.801 5.861 2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.460 6.408 1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.160 5.676 3.408 1.00 0.00 H new ATOM 0 HE ARG A 24 1.140 8.306 3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.290 5.678 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.366 6.764 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.212 9.597 4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.877 8.934 6.575 1.00 0.00 H new ATOM 346 N PHE A 25 0.476 5.030 0.002 1.00 0.00 N ATOM 347 CA PHE A 25 -0.511 6.001 -0.535 1.00 0.00 C ATOM 348 C PHE A 25 -1.822 5.170 -0.634 1.00 0.00 C ATOM 349 O PHE A 25 -2.800 5.508 0.034 1.00 0.00 O ATOM 350 CB PHE A 25 -0.059 6.811 -1.763 1.00 0.00 C ATOM 351 CG PHE A 25 -1.186 7.389 -2.626 1.00 0.00 C ATOM 352 CD1 PHE A 25 -2.049 8.327 -2.102 1.00 0.00 C ATOM 353 CD2 PHE A 25 -1.355 6.966 -3.924 1.00 0.00 C ATOM 354 CE1 PHE A 25 -3.081 8.818 -2.863 1.00 0.00 C ATOM 355 CE2 PHE A 25 -2.386 7.458 -4.684 1.00 0.00 C ATOM 356 CZ PHE A 25 -3.250 8.382 -4.153 1.00 0.00 C ATOM 0 H PHE A 25 0.014 4.194 0.361 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.661 6.862 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.571 7.632 -1.422 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.562 6.171 -2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.913 8.677 -1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.673 6.243 -4.347 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.760 9.547 -2.446 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.517 7.118 -5.701 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.063 8.766 -4.751 1.00 0.00 H new ATOM 366 N GLY A 26 -1.846 4.087 -1.423 1.00 0.00 N ATOM 367 CA GLY A 26 -3.019 3.192 -1.519 1.00 0.00 C ATOM 368 C GLY A 26 -3.070 2.245 -0.319 1.00 0.00 C ATOM 369 O GLY A 26 -2.004 1.917 0.199 1.00 0.00 O ATOM 0 H GLY A 26 -1.062 3.804 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.933 3.784 -1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.969 2.616 -2.443 1.00 0.00 H new ATOM 373 N LYS A 27 -4.271 1.746 0.022 1.00 0.00 N ATOM 374 CA LYS A 27 -4.528 0.924 1.235 1.00 0.00 C ATOM 375 C LYS A 27 -3.568 -0.266 1.467 1.00 0.00 C ATOM 376 O LYS A 27 -2.811 -0.659 0.587 1.00 0.00 O ATOM 377 CB LYS A 27 -5.981 0.382 1.224 1.00 0.00 C ATOM 378 CG LYS A 27 -6.712 0.431 2.594 1.00 0.00 C ATOM 379 CD LYS A 27 -6.449 -0.680 3.627 1.00 0.00 C ATOM 380 CE LYS A 27 -7.595 -0.874 4.632 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.766 0.293 5.515 1.00 0.00 N ATOM 0 H LYS A 27 -5.108 1.900 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.353 1.617 2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.560 0.954 0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.965 -0.650 0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.463 1.382 3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.783 0.446 2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.276 -1.619 3.101 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.535 -0.447 4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.523 -1.057 4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.399 -1.759 5.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.550 0.117 6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.890 0.453 6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.979 1.134 4.942 1.00 0.00 H new ATOM 394 N CYS A 28 -3.627 -0.841 2.667 1.00 0.00 N ATOM 395 CA CYS A 28 -2.833 -2.020 3.057 1.00 0.00 C ATOM 396 C CYS A 28 -3.770 -3.231 3.178 1.00 0.00 C ATOM 397 O CYS A 28 -4.484 -3.384 4.170 1.00 0.00 O ATOM 398 CB CYS A 28 -2.118 -1.660 4.374 1.00 0.00 C ATOM 399 SG CYS A 28 -3.297 -0.913 5.524 1.00 0.00 S ATOM 0 H CYS A 28 -4.235 -0.501 3.412 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.078 -2.290 2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.680 -2.554 4.817 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.299 -0.968 4.177 1.00 0.00 H new ATOM 404 N MET A 29 -3.744 -4.083 2.135 1.00 0.00 N ATOM 405 CA MET A 29 -4.605 -5.300 2.043 1.00 0.00 C ATOM 406 C MET A 29 -5.989 -4.875 1.492 1.00 0.00 C ATOM 407 O MET A 29 -6.626 -3.940 1.979 1.00 0.00 O ATOM 408 CB MET A 29 -4.632 -6.178 3.308 1.00 0.00 C ATOM 409 CG MET A 29 -3.217 -6.669 3.645 1.00 0.00 C ATOM 410 SD MET A 29 -3.317 -7.777 5.068 1.00 0.00 S ATOM 411 CE MET A 29 -2.070 -9.011 4.655 1.00 0.00 C ATOM 0 H MET A 29 -3.131 -3.956 1.330 1.00 0.00 H new ATOM 0 HA MET A 29 -4.156 -5.997 1.335 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.036 -5.609 4.145 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.293 -7.031 3.153 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.783 -7.188 2.791 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.566 -5.824 3.868 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.727 -9.501 5.566 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.501 -9.754 3.984 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.226 -8.526 4.165 1.00 0.00 H new ATOM 421 N ASN A 30 -6.407 -5.611 0.446 1.00 0.00 N ATOM 422 CA ASN A 30 -7.584 -5.288 -0.427 1.00 0.00 C ATOM 423 C ASN A 30 -6.746 -4.720 -1.599 1.00 0.00 C ATOM 424 O ASN A 30 -6.631 -5.315 -2.672 1.00 0.00 O ATOM 425 CB ASN A 30 -8.733 -4.332 0.005 1.00 0.00 C ATOM 426 CG ASN A 30 -9.437 -4.744 1.305 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.713 -5.918 1.549 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.752 -3.781 2.154 1.00 0.00 N ATOM 0 H ASN A 30 -5.934 -6.470 0.166 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.243 -6.148 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.328 -3.327 0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.471 -4.284 -0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.231 -4.006 3.026 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.516 -2.813 1.937 1.00 0.00 H new ATOM 435 N ARG A 31 -6.164 -3.546 -1.317 1.00 0.00 N ATOM 436 CA ARG A 31 -5.128 -2.952 -2.140 1.00 0.00 C ATOM 437 C ARG A 31 -3.914 -3.194 -1.239 1.00 0.00 C ATOM 438 O ARG A 31 -3.883 -2.802 -0.083 1.00 0.00 O ATOM 439 CB ARG A 31 -5.222 -1.422 -2.339 1.00 0.00 C ATOM 440 CG ARG A 31 -3.868 -0.737 -2.688 1.00 0.00 C ATOM 441 CD ARG A 31 -3.954 0.254 -3.836 1.00 0.00 C ATOM 442 NE ARG A 31 -4.134 -0.435 -5.135 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.117 -0.883 -5.886 1.00 0.00 C ATOM 444 NH1 ARG A 31 -1.845 -0.746 -5.539 1.00 0.00 N ATOM 445 NH2 ARG A 31 -3.392 -1.485 -7.028 1.00 0.00 N ATOM 0 H ARG A 31 -6.409 -2.985 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.145 -3.366 -3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.937 -1.214 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.619 -0.973 -1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.495 -0.221 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.138 -1.506 -2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.786 0.937 -3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.047 0.858 -3.866 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.084 -0.577 -5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.602 -0.281 -4.664 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.109 -1.105 -6.147 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.362 -1.601 -7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.635 -1.834 -7.616 1.00 0.00 H new ATOM 458 N LYS A 32 -2.861 -3.641 -1.868 1.00 0.00 N ATOM 459 CA LYS A 32 -1.536 -3.833 -1.249 1.00 0.00 C ATOM 460 C LYS A 32 -0.967 -2.518 -1.802 1.00 0.00 C ATOM 461 O LYS A 32 -0.966 -2.297 -3.019 1.00 0.00 O ATOM 462 CB LYS A 32 -0.949 -5.174 -1.693 1.00 0.00 C ATOM 463 CG LYS A 32 -1.914 -6.361 -1.449 1.00 0.00 C ATOM 464 CD LYS A 32 -1.760 -7.011 -0.070 1.00 0.00 C ATOM 465 CE LYS A 32 -2.469 -8.373 -0.034 1.00 0.00 C ATOM 466 NZ LYS A 32 -2.100 -9.141 1.164 1.00 0.00 N ATOM 0 H LYS A 32 -2.880 -3.895 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.391 -3.943 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.702 -5.124 -2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.017 -5.353 -1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.940 -6.012 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.747 -7.116 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.703 -7.139 0.162 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.178 -6.357 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.548 -8.223 -0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.210 -8.943 -0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.880 -10.121 0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.266 -8.709 1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.893 -9.137 1.837 1.00 0.00 H new ATOM 479 N CYS A 33 -0.403 -1.686 -0.920 1.00 0.00 N ATOM 480 CA CYS A 33 -0.294 -0.238 -1.250 1.00 0.00 C ATOM 481 C CYS A 33 -0.051 0.285 -2.678 1.00 0.00 C ATOM 482 O CYS A 33 0.616 -0.322 -3.519 1.00 0.00 O ATOM 483 CB CYS A 33 0.802 0.510 -0.434 1.00 0.00 C ATOM 484 SG CYS A 33 0.232 0.946 1.224 1.00 0.00 S ATOM 0 H CYS A 33 -0.028 -1.959 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.338 -0.036 -1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.690 -0.118 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.096 1.415 -0.966 1.00 0.00 H new ATOM 489 N HIS A 34 -0.518 1.543 -2.847 1.00 0.00 N ATOM 490 CA HIS A 34 -0.215 2.309 -4.091 1.00 0.00 C ATOM 491 C HIS A 34 0.970 3.014 -3.408 1.00 0.00 C ATOM 492 O HIS A 34 0.836 3.989 -2.674 1.00 0.00 O ATOM 493 CB HIS A 34 -1.169 3.419 -4.626 1.00 0.00 C ATOM 494 CG HIS A 34 -2.528 3.079 -5.230 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.733 3.404 -4.615 1.00 0.00 N ATOM 496 CD2 HIS A 34 -2.762 2.525 -6.500 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.605 2.904 -5.545 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.123 2.407 -6.729 1.00 0.00 N ATOM 0 H HIS A 34 -1.089 2.042 -2.165 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.172 1.682 -4.982 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.353 4.105 -3.799 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.616 3.974 -5.383 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -1.991 2.233 -7.198 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.667 2.901 -5.347 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.623 2.052 -7.544 1.00 0.00 H new ATOM 506 N CYS A 35 2.152 2.467 -3.656 1.00 0.00 N ATOM 507 CA CYS A 35 3.358 2.866 -2.923 1.00 0.00 C ATOM 508 C CYS A 35 4.036 4.024 -3.658 1.00 0.00 C ATOM 509 O CYS A 35 4.899 3.853 -4.522 1.00 0.00 O ATOM 510 CB CYS A 35 4.163 1.550 -2.788 1.00 0.00 C ATOM 511 SG CYS A 35 3.789 0.393 -4.159 1.00 0.00 S ATOM 0 H CYS A 35 2.307 1.744 -4.359 1.00 0.00 H new ATOM 0 HA CYS A 35 3.201 3.274 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.230 1.774 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.929 1.075 -1.835 1.00 0.00 H new ATOM 516 N THR A 36 3.527 5.222 -3.317 1.00 0.00 N ATOM 517 CA THR A 36 4.005 6.474 -3.945 1.00 0.00 C ATOM 518 C THR A 36 4.120 7.512 -2.805 1.00 0.00 C ATOM 519 O THR A 36 3.229 8.356 -2.675 1.00 0.00 O ATOM 520 CB THR A 36 3.047 6.926 -5.081 1.00 0.00 C ATOM 521 OG1 THR A 36 1.738 7.151 -4.571 1.00 0.00 O ATOM 522 CG2 THR A 36 2.930 5.904 -6.219 1.00 0.00 C ATOM 0 H THR A 36 2.794 5.353 -2.620 1.00 0.00 H new ATOM 0 HA THR A 36 4.974 6.344 -4.427 1.00 0.00 H new ATOM 0 HB THR A 36 3.482 7.842 -5.480 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.793 7.690 -3.755 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.246 6.282 -6.979 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.912 5.741 -6.664 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.549 4.962 -5.824 1.00 0.00 H new ATOM 530 N PRO A 37 5.180 7.527 -1.976 1.00 0.00 N ATOM 531 CA PRO A 37 5.248 8.441 -0.828 1.00 0.00 C ATOM 532 C PRO A 37 6.315 9.540 -0.997 1.00 0.00 C ATOM 533 O PRO A 37 7.514 9.330 -0.810 1.00 0.00 O ATOM 534 CB PRO A 37 5.545 7.394 0.247 1.00 0.00 C ATOM 535 CG PRO A 37 6.442 6.344 -0.407 1.00 0.00 C ATOM 536 CD PRO A 37 6.183 6.452 -1.906 1.00 0.00 C ATOM 0 HA PRO A 37 4.372 9.060 -0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.041 7.848 1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.623 6.943 0.614 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.491 6.528 -0.177 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.206 5.345 -0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.089 6.705 -2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.807 5.517 -2.322 1.00 0.00 H new