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 -174:sc=-0.00269 (180deg=0) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -119:sc= -0.0447 (180deg=-1.95!) USER MOD Set 2.1: A 11 SER OG : rot -160:sc= -1.05 USER MOD Set 2.2: A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.311 K(o=0.31,f=-10!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 48:sc= 0.33 USER MOD Single : A 13 GLN : amide:sc= 0.0941 X(o=0.094,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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.155 X(o=-0.15,f=-0.13) USER MOD Single : A 34 HIS : no HD1:sc= -0.106 K(o=-0.11,f=-0.76) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N VAL A 2 -9.720 -1.557 -5.713 1.00 0.00 N ATOM 10 CA VAL A 2 -8.553 -1.622 -4.794 1.00 0.00 C ATOM 11 C VAL A 2 -8.138 -0.213 -4.309 1.00 0.00 C ATOM 12 O VAL A 2 -7.026 0.266 -4.540 1.00 0.00 O ATOM 13 CB VAL A 2 -7.369 -2.366 -5.466 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.614 -3.882 -5.515 1.00 0.00 C ATOM 15 CG2 VAL A 2 -6.992 -1.866 -6.874 1.00 0.00 C ATOM 0 HA VAL A 2 -8.848 -2.190 -3.912 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.519 -2.137 -4.823 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.765 -4.372 -5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.731 -4.265 -4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.519 -4.086 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.155 -2.450 -7.255 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.847 -1.979 -7.541 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.708 -0.815 -6.823 1.00 0.00 H new ATOM 25 N GLU A 3 -9.108 0.491 -3.740 1.00 0.00 N ATOM 26 CA GLU A 3 -8.855 1.837 -3.172 1.00 0.00 C ATOM 27 C GLU A 3 -9.728 2.020 -1.923 1.00 0.00 C ATOM 28 O GLU A 3 -10.714 2.760 -1.982 1.00 0.00 O ATOM 29 CB GLU A 3 -9.007 2.944 -4.246 1.00 0.00 C ATOM 30 CG GLU A 3 -10.329 2.958 -5.038 1.00 0.00 C ATOM 31 CD GLU A 3 -10.354 4.084 -6.067 1.00 0.00 C ATOM 32 OE1 GLU A 3 -9.987 3.944 -7.234 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.829 5.256 -5.538 1.00 0.00 O ATOM 0 H GLU A 3 -10.072 0.169 -3.653 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.819 1.929 -2.847 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.892 3.911 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.185 2.846 -4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.462 2.001 -5.542 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.166 3.075 -4.349 1.00 0.00 H new ATOM 41 N ILE A 4 -9.433 1.333 -0.814 1.00 0.00 N ATOM 42 CA ILE A 4 -10.308 1.472 0.387 1.00 0.00 C ATOM 43 C ILE A 4 -9.659 2.377 1.466 1.00 0.00 C ATOM 44 O ILE A 4 -10.062 2.334 2.631 1.00 0.00 O ATOM 45 CB ILE A 4 -10.691 0.068 0.968 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.788 -1.074 -0.085 1.00 0.00 C ATOM 47 CG2 ILE A 4 -12.036 0.188 1.721 1.00 0.00 C ATOM 48 CD1 ILE A 4 -11.241 -2.435 0.457 1.00 0.00 C ATOM 0 H ILE A 4 -8.639 0.701 -0.708 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.228 1.963 0.070 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.875 -0.216 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.481 -0.765 -0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.812 -1.196 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.312 -0.784 2.130 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.935 0.908 2.533 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.810 0.525 1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -11.275 -3.158 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.538 -2.777 1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.233 -2.339 0.898 1.00 0.00 H new ATOM 60 N ASN A 5 -8.675 3.217 1.108 1.00 0.00 N ATOM 61 CA ASN A 5 -7.927 3.990 2.117 1.00 0.00 C ATOM 62 C ASN A 5 -6.952 5.023 1.515 1.00 0.00 C ATOM 63 O ASN A 5 -6.418 4.845 0.417 1.00 0.00 O ATOM 64 CB ASN A 5 -7.070 2.918 2.835 1.00 0.00 C ATOM 65 CG ASN A 5 -6.201 3.411 3.987 1.00 0.00 C ATOM 66 OD1 ASN A 5 -5.001 3.597 3.818 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.782 3.622 5.157 1.00 0.00 N ATOM 0 H ASN A 5 -8.381 3.378 0.145 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.622 4.550 2.743 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.737 2.145 3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.423 2.445 2.096 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.229 3.949 5.949 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.783 3.458 5.266 1.00 0.00 H new ATOM 74 N VAL A 6 -6.713 6.093 2.281 1.00 0.00 N ATOM 75 CA VAL A 6 -5.693 7.109 1.916 1.00 0.00 C ATOM 76 C VAL A 6 -4.869 7.485 3.178 1.00 0.00 C ATOM 77 O VAL A 6 -4.699 8.660 3.507 1.00 0.00 O ATOM 78 CB VAL A 6 -6.302 8.341 1.184 1.00 0.00 C ATOM 79 CG1 VAL A 6 -6.765 7.994 -0.240 1.00 0.00 C ATOM 80 CG2 VAL A 6 -7.447 9.031 1.948 1.00 0.00 C ATOM 0 H VAL A 6 -7.203 6.286 3.154 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.012 6.675 1.184 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.481 9.056 1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.183 8.882 -0.713 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.915 7.638 -0.822 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.526 7.215 -0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.813 9.878 1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.259 8.321 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.081 9.383 2.912 1.00 0.00 H new ATOM 90 N LYS A 7 -4.342 6.451 3.854 1.00 0.00 N ATOM 91 CA LYS A 7 -3.531 6.584 5.096 1.00 0.00 C ATOM 92 C LYS A 7 -3.380 5.196 5.784 1.00 0.00 C ATOM 93 O LYS A 7 -4.085 4.877 6.745 1.00 0.00 O ATOM 94 CB LYS A 7 -4.058 7.630 6.122 1.00 0.00 C ATOM 95 CG LYS A 7 -5.553 7.548 6.506 1.00 0.00 C ATOM 96 CD LYS A 7 -5.981 8.607 7.535 1.00 0.00 C ATOM 97 CE LYS A 7 -5.996 10.036 6.972 1.00 0.00 C ATOM 98 NZ LYS A 7 -6.479 10.988 7.986 1.00 0.00 N ATOM 0 H LYS A 7 -4.463 5.483 3.557 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.564 6.965 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.469 7.536 7.034 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.866 8.625 5.720 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.158 7.662 5.606 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.763 6.557 6.908 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.976 8.361 7.906 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.304 8.568 8.388 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.993 10.317 6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.636 10.079 6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.482 11.948 7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.445 10.729 8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.852 10.960 8.815 1.00 0.00 H new ATOM 111 N CYS A 8 -2.462 4.350 5.294 1.00 0.00 N ATOM 112 CA CYS A 8 -2.210 3.030 5.918 1.00 0.00 C ATOM 113 C CYS A 8 -0.845 2.526 5.441 1.00 0.00 C ATOM 114 O CYS A 8 -0.736 1.879 4.394 1.00 0.00 O ATOM 115 CB CYS A 8 -3.266 1.948 5.611 1.00 0.00 C ATOM 116 SG CYS A 8 -2.763 0.420 6.452 1.00 0.00 S ATOM 0 H CYS A 8 -1.884 4.547 4.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.253 3.191 6.995 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.250 2.267 5.956 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.343 1.784 4.536 1.00 0.00 H new ATOM 121 N SER A 9 0.202 2.833 6.212 1.00 0.00 N ATOM 122 CA SER A 9 1.556 2.352 5.875 1.00 0.00 C ATOM 123 C SER A 9 1.880 1.129 6.760 1.00 0.00 C ATOM 124 O SER A 9 2.723 1.194 7.658 1.00 0.00 O ATOM 125 CB SER A 9 2.574 3.504 5.997 1.00 0.00 C ATOM 126 OG SER A 9 2.662 3.996 7.329 1.00 0.00 O ATOM 0 H SER A 9 0.148 3.400 7.058 1.00 0.00 H new ATOM 0 HA SER A 9 1.612 2.021 4.838 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.555 3.157 5.673 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.286 4.315 5.329 1.00 0.00 H new ATOM 0 HG SER A 9 2.747 3.243 7.951 1.00 0.00 H new ATOM 132 N GLY A 10 1.164 0.016 6.527 1.00 0.00 N ATOM 133 CA GLY A 10 1.429 -1.231 7.245 1.00 0.00 C ATOM 134 C GLY A 10 2.226 -2.012 6.211 1.00 0.00 C ATOM 135 O GLY A 10 1.667 -2.818 5.470 1.00 0.00 O ATOM 0 H GLY A 10 0.403 -0.041 5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.997 -1.065 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.510 -1.745 7.528 1.00 0.00 H new ATOM 139 N SER A 11 3.517 -1.676 6.141 1.00 0.00 N ATOM 140 CA SER A 11 4.473 -2.248 5.166 1.00 0.00 C ATOM 141 C SER A 11 4.266 -3.770 4.954 1.00 0.00 C ATOM 142 O SER A 11 3.499 -3.988 4.042 1.00 0.00 O ATOM 143 CB SER A 11 5.848 -1.750 5.643 1.00 0.00 C ATOM 144 OG SER A 11 6.875 -2.134 4.748 1.00 0.00 O ATOM 0 H SER A 11 3.942 -0.990 6.765 1.00 0.00 H new ATOM 0 HA SER A 11 4.331 -1.913 4.139 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.831 -0.664 5.736 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.058 -2.151 6.634 1.00 0.00 H new ATOM 0 HG SER A 11 7.740 -2.095 5.207 1.00 0.00 H new ATOM 150 N PRO A 12 4.782 -4.842 5.595 1.00 0.00 N ATOM 151 CA PRO A 12 4.322 -6.217 5.246 1.00 0.00 C ATOM 152 C PRO A 12 2.830 -6.432 5.592 1.00 0.00 C ATOM 153 O PRO A 12 2.416 -6.858 6.670 1.00 0.00 O ATOM 154 CB PRO A 12 5.352 -7.151 5.888 1.00 0.00 C ATOM 155 CG PRO A 12 6.367 -6.235 6.559 1.00 0.00 C ATOM 156 CD PRO A 12 6.225 -4.985 5.704 1.00 0.00 C ATOM 0 HA PRO A 12 4.302 -6.428 4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.882 -7.815 6.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.829 -7.784 5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.128 -6.050 7.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.377 -6.644 6.530 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.685 -4.116 6.175 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.696 -5.105 4.728 1.00 0.00 H new ATOM 164 N GLN A 13 2.089 -6.056 4.548 1.00 0.00 N ATOM 165 CA GLN A 13 0.629 -5.981 4.445 1.00 0.00 C ATOM 166 C GLN A 13 0.329 -5.204 3.139 1.00 0.00 C ATOM 167 O GLN A 13 -0.440 -5.665 2.298 1.00 0.00 O ATOM 168 CB GLN A 13 -0.067 -5.290 5.652 1.00 0.00 C ATOM 169 CG GLN A 13 -0.719 -6.312 6.587 1.00 0.00 C ATOM 170 CD GLN A 13 -1.591 -5.647 7.653 1.00 0.00 C ATOM 171 OE1 GLN A 13 -1.117 -5.265 8.723 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.877 -5.497 7.382 1.00 0.00 N ATOM 0 H GLN A 13 2.534 -5.771 3.676 1.00 0.00 H new ATOM 0 HA GLN A 13 0.227 -6.994 4.441 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.664 -4.703 6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.823 -4.595 5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.327 -7.002 6.001 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.057 -6.904 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.251 -5.820 6.490 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.494 -5.058 8.065 1.00 0.00 H new ATOM 181 N CYS A 14 0.973 -4.047 2.954 1.00 0.00 N ATOM 182 CA CYS A 14 0.880 -3.264 1.721 1.00 0.00 C ATOM 183 C CYS A 14 2.176 -3.590 0.924 1.00 0.00 C ATOM 184 O CYS A 14 2.179 -4.093 -0.207 1.00 0.00 O ATOM 185 CB CYS A 14 1.017 -1.744 1.956 1.00 0.00 C ATOM 186 SG CYS A 14 -0.328 -0.677 2.225 1.00 0.00 S ATOM 0 H CYS A 14 1.577 -3.626 3.661 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.076 -3.497 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.675 -1.627 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.550 -1.349 1.091 1.00 0.00 H new ATOM 191 N LEU A 15 3.290 -3.259 1.588 1.00 0.00 N ATOM 192 CA LEU A 15 4.623 -3.426 1.052 1.00 0.00 C ATOM 193 C LEU A 15 5.010 -4.884 0.827 1.00 0.00 C ATOM 194 O LEU A 15 5.853 -5.063 -0.039 1.00 0.00 O ATOM 195 CB LEU A 15 5.726 -2.831 1.970 1.00 0.00 C ATOM 196 CG LEU A 15 7.073 -2.567 1.244 1.00 0.00 C ATOM 197 CD1 LEU A 15 7.046 -1.287 0.414 1.00 0.00 C ATOM 198 CD2 LEU A 15 8.277 -2.527 2.192 1.00 0.00 C ATOM 0 H LEU A 15 3.277 -2.862 2.527 1.00 0.00 H new ATOM 0 HA LEU A 15 4.574 -2.892 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.365 -1.895 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.900 -3.514 2.802 1.00 0.00 H new ATOM 0 HG LEU A 15 7.196 -3.421 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.011 -1.149 -0.073 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.265 -1.361 -0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.842 -0.436 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.185 -2.339 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.138 -1.731 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.365 -3.483 2.708 1.00 0.00 H new ATOM 210 N LYS A 16 4.524 -5.937 1.521 1.00 0.00 N ATOM 211 CA LYS A 16 5.005 -7.295 1.132 1.00 0.00 C ATOM 212 C LYS A 16 4.647 -7.516 -0.373 1.00 0.00 C ATOM 213 O LYS A 16 5.596 -7.526 -1.165 1.00 0.00 O ATOM 214 CB LYS A 16 4.610 -8.320 2.209 1.00 0.00 C ATOM 215 CG LYS A 16 4.741 -9.794 1.792 1.00 0.00 C ATOM 216 CD LYS A 16 4.350 -10.743 2.936 1.00 0.00 C ATOM 217 CE LYS A 16 4.483 -12.229 2.572 1.00 0.00 C ATOM 218 NZ LYS A 16 3.484 -12.650 1.574 1.00 0.00 N ATOM 0 H LYS A 16 3.856 -5.894 2.290 1.00 0.00 H new ATOM 0 HA LYS A 16 6.086 -7.432 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.228 -8.153 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.577 -8.133 2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.106 -9.986 0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.767 -9.996 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.976 -10.532 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.320 -10.540 3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.484 -12.418 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.371 -12.833 3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.612 -13.659 1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.528 -12.495 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.606 -12.093 0.704 1.00 0.00 H new ATOM 231 N PRO A 17 3.392 -7.537 -0.865 1.00 0.00 N ATOM 232 CA PRO A 17 3.152 -7.619 -2.322 1.00 0.00 C ATOM 233 C PRO A 17 3.717 -6.401 -3.121 1.00 0.00 C ATOM 234 O PRO A 17 4.124 -6.609 -4.265 1.00 0.00 O ATOM 235 CB PRO A 17 1.644 -7.867 -2.389 1.00 0.00 C ATOM 236 CG PRO A 17 1.416 -8.705 -1.134 1.00 0.00 C ATOM 237 CD PRO A 17 2.221 -7.943 -0.077 1.00 0.00 C ATOM 0 HA PRO A 17 3.698 -8.414 -2.830 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.075 -6.938 -2.371 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.356 -8.399 -3.295 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.359 -8.766 -0.873 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.774 -9.727 -1.258 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.675 -7.088 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.491 -8.573 0.771 1.00 0.00 H new ATOM 245 N CYS A 18 3.777 -5.162 -2.571 1.00 0.00 N ATOM 246 CA CYS A 18 4.440 -4.039 -3.275 1.00 0.00 C ATOM 247 C CYS A 18 5.864 -3.827 -2.687 1.00 0.00 C ATOM 248 O CYS A 18 6.240 -2.710 -2.320 1.00 0.00 O ATOM 249 CB CYS A 18 3.663 -2.715 -3.180 1.00 0.00 C ATOM 250 SG CYS A 18 4.606 -1.448 -4.098 1.00 0.00 S ATOM 0 H CYS A 18 3.383 -4.920 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 18 4.482 -4.315 -4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.664 -2.827 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.539 -2.419 -2.138 1.00 0.00 H new ATOM 255 N LYS A 19 6.677 -4.893 -2.588 1.00 0.00 N ATOM 256 CA LYS A 19 8.100 -4.757 -2.132 1.00 0.00 C ATOM 257 C LYS A 19 8.939 -4.381 -3.388 1.00 0.00 C ATOM 258 O LYS A 19 9.945 -4.987 -3.763 1.00 0.00 O ATOM 259 CB LYS A 19 8.575 -6.053 -1.422 1.00 0.00 C ATOM 260 CG LYS A 19 8.923 -5.826 0.060 1.00 0.00 C ATOM 261 CD LYS A 19 9.089 -7.125 0.859 1.00 0.00 C ATOM 262 CE LYS A 19 8.901 -6.867 2.362 1.00 0.00 C ATOM 263 NZ LYS A 19 9.109 -8.102 3.136 1.00 0.00 N ATOM 0 H LYS A 19 6.394 -5.848 -2.810 1.00 0.00 H new ATOM 0 HA LYS A 19 8.218 -3.973 -1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.794 -6.810 -1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.450 -6.446 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.846 -5.250 0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.139 -5.224 0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.363 -7.863 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.078 -7.545 0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.603 -6.102 2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.898 -6.482 2.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.977 -7.904 4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.423 -8.822 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.074 -8.454 2.975 1.00 0.00 H new ATOM 276 N ASP A 20 8.444 -3.303 -3.990 1.00 0.00 N ATOM 277 CA ASP A 20 8.917 -2.764 -5.269 1.00 0.00 C ATOM 278 C ASP A 20 9.300 -1.263 -5.235 1.00 0.00 C ATOM 279 O ASP A 20 10.371 -0.929 -5.746 1.00 0.00 O ATOM 280 CB ASP A 20 7.729 -3.020 -6.235 1.00 0.00 C ATOM 281 CG ASP A 20 7.747 -4.431 -6.829 1.00 0.00 C ATOM 282 OD1 ASP A 20 8.420 -4.744 -7.810 1.00 0.00 O ATOM 283 OD2 ASP A 20 6.932 -5.292 -6.140 1.00 0.00 O ATOM 0 H ASP A 20 7.678 -2.761 -3.591 1.00 0.00 H new ATOM 0 HA ASP A 20 9.847 -3.247 -5.570 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.791 -2.867 -5.701 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.759 -2.289 -7.043 1.00 0.00 H new ATOM 289 N ALA A 21 8.473 -0.359 -4.673 1.00 0.00 N ATOM 290 CA ALA A 21 8.789 1.091 -4.695 1.00 0.00 C ATOM 291 C ALA A 21 8.878 1.729 -3.286 1.00 0.00 C ATOM 292 O ALA A 21 9.969 1.766 -2.714 1.00 0.00 O ATOM 293 CB ALA A 21 7.757 1.765 -5.619 1.00 0.00 C ATOM 0 H ALA A 21 7.598 -0.596 -4.206 1.00 0.00 H new ATOM 0 HA ALA A 21 9.793 1.246 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.954 2.836 -5.664 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.833 1.340 -6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.754 1.596 -5.228 1.00 0.00 H new ATOM 299 N GLY A 22 7.779 2.270 -2.743 1.00 0.00 N ATOM 300 CA GLY A 22 7.777 2.918 -1.427 1.00 0.00 C ATOM 301 C GLY A 22 6.771 2.211 -0.536 1.00 0.00 C ATOM 302 O GLY A 22 6.225 1.159 -0.877 1.00 0.00 O ATOM 0 H GLY A 22 6.869 2.270 -3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.771 2.874 -0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.519 3.972 -1.526 1.00 0.00 H new ATOM 306 N MET A 23 6.519 2.794 0.628 1.00 0.00 N ATOM 307 CA MET A 23 5.577 2.164 1.567 1.00 0.00 C ATOM 308 C MET A 23 4.123 2.645 1.436 1.00 0.00 C ATOM 309 O MET A 23 3.234 1.860 1.776 1.00 0.00 O ATOM 310 CB MET A 23 6.056 2.374 3.020 1.00 0.00 C ATOM 311 CG MET A 23 7.334 1.601 3.368 1.00 0.00 C ATOM 312 SD MET A 23 7.757 1.897 5.094 1.00 0.00 S ATOM 313 CE MET A 23 9.203 0.833 5.246 1.00 0.00 C ATOM 0 H MET A 23 6.932 3.671 0.945 1.00 0.00 H new ATOM 0 HA MET A 23 5.572 1.106 1.304 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.229 3.437 3.186 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.262 2.070 3.702 1.00 0.00 H new ATOM 0 HG2 MET A 23 7.186 0.535 3.195 1.00 0.00 H new ATOM 0 HG3 MET A 23 8.152 1.918 2.721 1.00 0.00 H new ATOM 0 HE1 MET A 23 9.596 0.896 6.261 1.00 0.00 H new ATOM 0 HE2 MET A 23 8.921 -0.197 5.029 1.00 0.00 H new ATOM 0 HE3 MET A 23 9.968 1.156 4.540 1.00 0.00 H new ATOM 323 N ARG A 24 3.840 3.875 0.970 1.00 0.00 N ATOM 324 CA ARG A 24 2.425 4.321 0.930 1.00 0.00 C ATOM 325 C ARG A 24 2.057 5.487 -0.029 1.00 0.00 C ATOM 326 O ARG A 24 2.853 6.211 -0.629 1.00 0.00 O ATOM 327 CB ARG A 24 2.051 4.728 2.394 1.00 0.00 C ATOM 328 CG ARG A 24 0.582 4.501 2.833 1.00 0.00 C ATOM 329 CD ARG A 24 -0.419 5.668 2.725 1.00 0.00 C ATOM 330 NE ARG A 24 0.041 6.859 3.467 1.00 0.00 N ATOM 331 CZ ARG A 24 -0.450 8.087 3.258 1.00 0.00 C ATOM 332 NH1 ARG A 24 -1.397 8.345 2.364 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.028 9.088 3.974 1.00 0.00 N ATOM 0 H ARG A 24 4.526 4.550 0.632 1.00 0.00 H new ATOM 0 HA ARG A 24 1.861 3.482 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.698 4.175 3.075 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.283 5.785 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.187 3.673 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.596 4.175 3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.563 5.927 1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.388 5.352 3.111 1.00 0.00 H new ATOM 0 HE ARG A 24 0.768 6.740 4.173 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.784 7.589 1.798 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.738 9.299 2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.755 8.917 4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.330 10.033 3.833 1.00 0.00 H new ATOM 346 N PHE A 25 0.732 5.522 -0.123 1.00 0.00 N ATOM 347 CA PHE A 25 -0.138 6.522 -0.778 1.00 0.00 C ATOM 348 C PHE A 25 -1.628 6.066 -0.549 1.00 0.00 C ATOM 349 O PHE A 25 -2.495 6.925 -0.376 1.00 0.00 O ATOM 350 CB PHE A 25 0.107 6.720 -2.264 1.00 0.00 C ATOM 351 CG PHE A 25 -0.519 7.995 -2.830 1.00 0.00 C ATOM 352 CD1 PHE A 25 0.057 9.221 -2.580 1.00 0.00 C ATOM 353 CD2 PHE A 25 -1.652 7.923 -3.608 1.00 0.00 C ATOM 354 CE1 PHE A 25 -0.499 10.363 -3.098 1.00 0.00 C ATOM 355 CE2 PHE A 25 -2.208 9.067 -4.125 1.00 0.00 C ATOM 356 CZ PHE A 25 -1.632 10.286 -3.870 1.00 0.00 C ATOM 0 H PHE A 25 0.173 4.779 0.297 1.00 0.00 H new ATOM 0 HA PHE A 25 0.089 7.488 -0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.182 6.743 -2.445 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.289 5.861 -2.805 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.949 9.283 -1.974 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.105 6.964 -3.812 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.046 11.323 -2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.099 9.007 -4.733 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.070 11.185 -4.277 1.00 0.00 H new ATOM 366 N GLY A 26 -1.937 4.747 -0.538 1.00 0.00 N ATOM 367 CA GLY A 26 -3.311 4.264 -0.290 1.00 0.00 C ATOM 368 C GLY A 26 -3.400 2.742 -0.015 1.00 0.00 C ATOM 369 O GLY A 26 -2.758 1.952 -0.707 1.00 0.00 O ATOM 0 H GLY A 26 -1.256 4.005 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.727 4.802 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.932 4.504 -1.153 1.00 0.00 H new ATOM 373 N LYS A 27 -4.228 2.403 0.995 1.00 0.00 N ATOM 374 CA LYS A 27 -4.563 1.027 1.498 1.00 0.00 C ATOM 375 C LYS A 27 -3.412 0.022 1.701 1.00 0.00 C ATOM 376 O LYS A 27 -2.361 0.103 1.084 1.00 0.00 O ATOM 377 CB LYS A 27 -5.683 0.327 0.688 1.00 0.00 C ATOM 378 CG LYS A 27 -6.936 -0.207 1.423 1.00 0.00 C ATOM 379 CD LYS A 27 -6.697 -1.159 2.611 1.00 0.00 C ATOM 380 CE LYS A 27 -8.008 -1.685 3.204 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.743 -2.606 4.320 1.00 0.00 N ATOM 0 H LYS A 27 -4.720 3.122 1.526 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.904 1.287 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.025 1.030 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.229 -0.514 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.507 0.648 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.561 -0.724 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.085 -2.000 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.134 -0.637 3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.616 -0.850 3.552 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.582 -2.197 2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.645 -2.951 4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.182 -3.412 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.215 -2.107 5.064 1.00 0.00 H new ATOM 394 N CYS A 28 -3.708 -0.948 2.567 1.00 0.00 N ATOM 395 CA CYS A 28 -2.813 -2.064 2.923 1.00 0.00 C ATOM 396 C CYS A 28 -3.670 -3.347 2.964 1.00 0.00 C ATOM 397 O CYS A 28 -4.425 -3.555 3.916 1.00 0.00 O ATOM 398 CB CYS A 28 -2.135 -1.780 4.282 1.00 0.00 C ATOM 399 SG CYS A 28 -3.377 -1.231 5.485 1.00 0.00 S ATOM 0 H CYS A 28 -4.602 -0.985 3.058 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.015 -2.185 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.636 -2.679 4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.367 -1.015 4.163 1.00 0.00 H new ATOM 404 N MET A 29 -3.554 -4.191 1.924 1.00 0.00 N ATOM 405 CA MET A 29 -4.331 -5.467 1.802 1.00 0.00 C ATOM 406 C MET A 29 -5.704 -5.166 1.171 1.00 0.00 C ATOM 407 O MET A 29 -6.474 -4.339 1.660 1.00 0.00 O ATOM 408 CB MET A 29 -4.422 -6.334 3.069 1.00 0.00 C ATOM 409 CG MET A 29 -3.022 -6.755 3.529 1.00 0.00 C ATOM 410 SD MET A 29 -3.191 -7.925 4.895 1.00 0.00 S ATOM 411 CE MET A 29 -3.413 -9.486 4.022 1.00 0.00 C ATOM 0 H MET A 29 -2.925 -4.021 1.139 1.00 0.00 H new ATOM 0 HA MET A 29 -3.754 -6.112 1.140 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.921 -5.778 3.863 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.028 -7.218 2.870 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.475 -7.212 2.705 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.450 -5.883 3.846 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.635 -10.276 4.740 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.239 -9.394 3.316 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.499 -9.734 3.481 1.00 0.00 H new ATOM 421 N ASN A 30 -5.969 -5.888 0.068 1.00 0.00 N ATOM 422 CA ASN A 30 -7.115 -5.630 -0.859 1.00 0.00 C ATOM 423 C ASN A 30 -6.315 -4.801 -1.891 1.00 0.00 C ATOM 424 O ASN A 30 -6.082 -5.219 -3.026 1.00 0.00 O ATOM 425 CB ASN A 30 -8.427 -4.930 -0.408 1.00 0.00 C ATOM 426 CG ASN A 30 -9.164 -5.697 0.698 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.577 -6.841 0.514 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.353 -5.090 1.857 1.00 0.00 N ATOM 0 H ASN A 30 -5.394 -6.680 -0.219 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.615 -6.558 -1.135 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.194 -3.926 -0.053 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.087 -4.819 -1.268 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.846 -5.570 2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.006 -4.141 1.998 1.00 0.00 H new ATOM 435 N ARG A 31 -5.887 -3.622 -1.417 1.00 0.00 N ATOM 436 CA ARG A 31 -4.939 -2.779 -2.109 1.00 0.00 C ATOM 437 C ARG A 31 -3.674 -2.980 -1.270 1.00 0.00 C ATOM 438 O ARG A 31 -3.561 -2.510 -0.141 1.00 0.00 O ATOM 439 CB ARG A 31 -5.393 -1.312 -2.126 1.00 0.00 C ATOM 440 CG ARG A 31 -4.299 -0.207 -2.108 1.00 0.00 C ATOM 441 CD ARG A 31 -3.308 -0.323 -3.277 1.00 0.00 C ATOM 442 NE ARG A 31 -3.901 -0.495 -4.619 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.153 -0.696 -5.713 1.00 0.00 C ATOM 444 NH1 ARG A 31 -1.826 -0.754 -5.681 1.00 0.00 N ATOM 445 NH2 ARG A 31 -3.757 -0.836 -6.877 1.00 0.00 N ATOM 0 H ARG A 31 -6.203 -3.234 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.809 -3.028 -3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.004 -1.162 -3.016 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.041 -1.154 -1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.778 0.771 -2.141 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.751 -0.262 -1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.686 0.572 -3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.647 -1.168 -3.083 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.916 -0.460 -4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.332 -0.643 -4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.301 -0.909 -6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.774 -0.790 -6.932 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.207 -0.990 -7.722 1.00 0.00 H new ATOM 458 N LYS A 32 -2.659 -3.494 -1.935 1.00 0.00 N ATOM 459 CA LYS A 32 -1.325 -3.740 -1.339 1.00 0.00 C ATOM 460 C LYS A 32 -0.744 -2.432 -1.852 1.00 0.00 C ATOM 461 O LYS A 32 -0.666 -2.222 -3.067 1.00 0.00 O ATOM 462 CB LYS A 32 -0.740 -5.050 -1.876 1.00 0.00 C ATOM 463 CG LYS A 32 -1.696 -6.256 -1.715 1.00 0.00 C ATOM 464 CD LYS A 32 -1.564 -6.950 -0.360 1.00 0.00 C ATOM 465 CE LYS A 32 -2.359 -8.264 -0.342 1.00 0.00 C ATOM 466 NZ LYS A 32 -2.045 -9.060 0.853 1.00 0.00 N ATOM 0 H LYS A 32 -2.720 -3.762 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.191 -3.908 -0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.497 -4.926 -2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.194 -5.263 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.724 -5.917 -1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.497 -6.978 -2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.514 -7.152 -0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.925 -6.290 0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.427 -8.046 -0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.131 -8.842 -1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.640 -9.974 0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.358 -8.547 1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.915 -9.224 1.399 1.00 0.00 H new ATOM 479 N CYS A 33 -0.223 -1.621 -0.923 1.00 0.00 N ATOM 480 CA CYS A 33 -0.144 -0.159 -1.195 1.00 0.00 C ATOM 481 C CYS A 33 0.076 0.394 -2.618 1.00 0.00 C ATOM 482 O CYS A 33 0.729 -0.171 -3.498 1.00 0.00 O ATOM 483 CB CYS A 33 0.930 0.577 -0.340 1.00 0.00 C ATOM 484 SG CYS A 33 0.322 0.982 1.325 1.00 0.00 S ATOM 0 H CYS A 33 0.137 -1.920 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.184 0.042 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.819 -0.049 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.231 1.493 -0.848 1.00 0.00 H new ATOM 489 N HIS A 34 -0.397 1.649 -2.721 1.00 0.00 N ATOM 490 CA HIS A 34 -0.216 2.467 -3.936 1.00 0.00 C ATOM 491 C HIS A 34 1.043 3.130 -3.362 1.00 0.00 C ATOM 492 O HIS A 34 1.018 4.046 -2.545 1.00 0.00 O ATOM 493 CB HIS A 34 -1.313 3.531 -4.190 1.00 0.00 C ATOM 494 CG HIS A 34 -2.705 3.059 -4.581 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.759 2.955 -3.679 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.154 2.857 -5.897 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.766 2.640 -4.558 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.508 2.580 -5.902 1.00 0.00 N ATOM 0 H HIS A 34 -0.909 2.121 -1.976 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.207 1.944 -4.892 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.408 4.131 -3.285 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.955 4.195 -4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.531 2.910 -6.778 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.761 2.440 -4.190 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.135 2.386 -6.683 1.00 0.00 H new ATOM 506 N CYS A 35 2.172 2.551 -3.747 1.00 0.00 N ATOM 507 CA CYS A 35 3.446 2.888 -3.117 1.00 0.00 C ATOM 508 C CYS A 35 4.180 4.012 -3.849 1.00 0.00 C ATOM 509 O CYS A 35 5.080 3.807 -4.666 1.00 0.00 O ATOM 510 CB CYS A 35 4.177 1.534 -3.017 1.00 0.00 C ATOM 511 SG CYS A 35 3.690 0.334 -4.302 1.00 0.00 S ATOM 0 H CYS A 35 2.235 1.851 -4.486 1.00 0.00 H new ATOM 0 HA CYS A 35 3.350 3.327 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.251 1.706 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.984 1.100 -2.036 1.00 0.00 H new ATOM 516 N THR A 36 3.707 5.224 -3.531 1.00 0.00 N ATOM 517 CA THR A 36 4.294 6.458 -4.101 1.00 0.00 C ATOM 518 C THR A 36 4.373 7.486 -2.945 1.00 0.00 C ATOM 519 O THR A 36 3.462 8.306 -2.805 1.00 0.00 O ATOM 520 CB THR A 36 3.539 6.913 -5.379 1.00 0.00 C ATOM 521 OG1 THR A 36 4.129 8.117 -5.853 1.00 0.00 O ATOM 522 CG2 THR A 36 2.029 7.152 -5.234 1.00 0.00 C ATOM 0 H THR A 36 2.929 5.383 -2.891 1.00 0.00 H new ATOM 0 HA THR A 36 5.306 6.308 -4.476 1.00 0.00 H new ATOM 0 HB THR A 36 3.636 6.075 -6.069 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.662 8.414 -6.662 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.616 7.465 -6.193 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.544 6.230 -4.914 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.853 7.931 -4.492 1.00 0.00 H new ATOM 530 N PRO A 37 5.420 7.496 -2.091 1.00 0.00 N ATOM 531 CA PRO A 37 5.497 8.417 -0.948 1.00 0.00 C ATOM 532 C PRO A 37 6.093 9.781 -1.348 1.00 0.00 C ATOM 533 O PRO A 37 7.230 9.886 -1.809 1.00 0.00 O ATOM 534 CB PRO A 37 6.372 7.642 0.052 1.00 0.00 C ATOM 535 CG PRO A 37 6.841 6.357 -0.642 1.00 0.00 C ATOM 536 CD PRO A 37 6.516 6.521 -2.121 1.00 0.00 C ATOM 0 HA PRO A 37 4.525 8.681 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.226 8.244 0.360 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.806 7.406 0.953 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.910 6.204 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.334 5.485 -0.228 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.372 6.888 -2.688 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.211 5.579 -2.578 1.00 0.00 H new