USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 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 Single : A 5 ASN : amide:sc= -0.119 K(o=-0.12,f=-1) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 54:sc= 0.395 USER MOD Single : A 11 SER OG : rot 151:sc= 0.541 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 -137:sc= 0 (180deg=-0.0238) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0.066 (180deg=0.0499) USER MOD Single : A 29 MET CE :methyl 167:sc= 0 (180deg=-0.0677) USER MOD Single : A 30 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.49) USER MOD Single : A 32 LYS NZ :NH3+ -141:sc= 0.00133 (180deg=-0.0546) USER MOD Single : A 34 HIS : no HE2:sc= -0.938 K(o=-0.94,f=-2.5) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N VAL A 2 -10.163 -1.949 -5.660 1.00 0.00 N ATOM 10 CA VAL A 2 -8.925 -1.882 -4.844 1.00 0.00 C ATOM 11 C VAL A 2 -8.570 -0.411 -4.520 1.00 0.00 C ATOM 12 O VAL A 2 -7.525 0.115 -4.914 1.00 0.00 O ATOM 13 CB VAL A 2 -7.753 -2.616 -5.556 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.878 -4.142 -5.428 1.00 0.00 C ATOM 15 CG2 VAL A 2 -7.527 -2.232 -7.032 1.00 0.00 C ATOM 0 HA VAL A 2 -9.101 -2.395 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.870 -2.267 -5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.041 -4.620 -5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.868 -4.421 -4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.814 -4.470 -5.881 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.688 -2.801 -7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.425 -2.457 -7.608 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.309 -1.166 -7.101 1.00 0.00 H new ATOM 25 N GLU A 3 -9.499 0.272 -3.854 1.00 0.00 N ATOM 26 CA GLU A 3 -9.272 1.684 -3.458 1.00 0.00 C ATOM 27 C GLU A 3 -9.888 1.944 -2.076 1.00 0.00 C ATOM 28 O GLU A 3 -10.903 2.641 -1.989 1.00 0.00 O ATOM 29 CB GLU A 3 -9.817 2.666 -4.525 1.00 0.00 C ATOM 30 CG GLU A 3 -9.069 2.638 -5.868 1.00 0.00 C ATOM 31 CD GLU A 3 -9.567 3.723 -6.818 1.00 0.00 C ATOM 32 OE1 GLU A 3 -9.050 4.837 -6.904 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.647 3.309 -7.553 1.00 0.00 O ATOM 0 H GLU A 3 -10.403 -0.109 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.198 1.860 -3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.868 2.438 -4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.775 3.678 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.002 2.771 -5.692 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.196 1.661 -6.334 1.00 0.00 H new ATOM 41 N ILE A 4 -9.353 1.344 -1.006 1.00 0.00 N ATOM 42 CA ILE A 4 -9.948 1.620 0.348 1.00 0.00 C ATOM 43 C ILE A 4 -8.945 2.545 1.088 1.00 0.00 C ATOM 44 O ILE A 4 -8.707 2.434 2.294 1.00 0.00 O ATOM 45 CB ILE A 4 -10.230 0.288 1.098 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.875 -0.840 0.250 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.105 0.526 2.345 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.222 -0.506 -0.406 1.00 0.00 C ATOM 0 H ILE A 4 -8.561 0.702 -1.021 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.915 2.119 0.281 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.235 -0.065 1.371 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.173 -1.124 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.011 -1.713 0.888 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.286 -0.423 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.592 1.206 3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.057 0.964 2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.575 -1.368 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.950 -0.255 0.365 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.099 0.343 -1.078 1.00 0.00 H new ATOM 60 N ASN A 5 -8.386 3.485 0.337 1.00 0.00 N ATOM 61 CA ASN A 5 -7.228 4.240 0.785 1.00 0.00 C ATOM 62 C ASN A 5 -7.406 5.663 1.334 1.00 0.00 C ATOM 63 O ASN A 5 -7.729 6.612 0.615 1.00 0.00 O ATOM 64 CB ASN A 5 -6.326 4.152 -0.469 1.00 0.00 C ATOM 65 CG ASN A 5 -6.682 5.032 -1.682 1.00 0.00 C ATOM 66 OD1 ASN A 5 -7.660 4.791 -2.389 1.00 0.00 O ATOM 67 ND2 ASN A 5 -5.885 6.054 -1.950 1.00 0.00 N ATOM 0 H ASN A 5 -8.720 3.742 -0.592 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.829 3.816 1.706 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.308 4.398 -0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.317 3.114 -0.801 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.078 6.654 -2.752 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.078 6.241 -1.355 1.00 0.00 H new ATOM 74 N VAL A 6 -7.209 5.776 2.650 1.00 0.00 N ATOM 75 CA VAL A 6 -7.205 7.077 3.339 1.00 0.00 C ATOM 76 C VAL A 6 -6.018 6.963 4.315 1.00 0.00 C ATOM 77 O VAL A 6 -6.216 6.796 5.517 1.00 0.00 O ATOM 78 CB VAL A 6 -8.566 7.449 3.999 1.00 0.00 C ATOM 79 CG1 VAL A 6 -9.586 7.918 2.949 1.00 0.00 C ATOM 80 CG2 VAL A 6 -9.203 6.339 4.859 1.00 0.00 C ATOM 0 H VAL A 6 -7.049 4.979 3.266 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.081 7.915 2.653 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.314 8.261 4.681 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.525 8.170 3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.199 8.797 2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.758 7.120 2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.146 6.696 5.274 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.388 5.461 4.241 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.526 6.075 5.672 1.00 0.00 H new ATOM 90 N LYS A 7 -4.793 7.021 3.752 1.00 0.00 N ATOM 91 CA LYS A 7 -3.505 6.886 4.493 1.00 0.00 C ATOM 92 C LYS A 7 -3.431 5.482 5.136 1.00 0.00 C ATOM 93 O LYS A 7 -4.203 5.149 6.039 1.00 0.00 O ATOM 94 CB LYS A 7 -3.170 8.044 5.466 1.00 0.00 C ATOM 95 CG LYS A 7 -4.142 8.328 6.619 1.00 0.00 C ATOM 96 CD LYS A 7 -3.565 9.327 7.635 1.00 0.00 C ATOM 97 CE LYS A 7 -4.536 9.669 8.775 1.00 0.00 C ATOM 98 NZ LYS A 7 -4.766 8.524 9.675 1.00 0.00 N ATOM 0 H LYS A 7 -4.660 7.165 2.751 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.703 6.980 3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.190 7.842 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.076 8.957 4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.075 8.721 6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.382 7.394 7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.650 8.914 8.059 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.290 10.244 7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.139 10.506 9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.487 9.994 8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.427 8.802 10.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.170 7.733 9.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.863 8.229 10.098 1.00 0.00 H new ATOM 111 N CYS A 8 -2.497 4.644 4.667 1.00 0.00 N ATOM 112 CA CYS A 8 -2.439 3.247 5.140 1.00 0.00 C ATOM 113 C CYS A 8 -1.008 2.707 5.033 1.00 0.00 C ATOM 114 O CYS A 8 -0.617 2.143 4.006 1.00 0.00 O ATOM 115 CB CYS A 8 -3.420 2.497 4.218 1.00 0.00 C ATOM 116 SG CYS A 8 -4.019 0.928 4.896 1.00 0.00 S ATOM 0 H CYS A 8 -1.787 4.895 3.979 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.712 3.133 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.275 3.142 4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.930 2.305 3.264 1.00 0.00 H new ATOM 121 N SER A 9 -0.218 2.891 6.095 1.00 0.00 N ATOM 122 CA SER A 9 1.183 2.419 6.086 1.00 0.00 C ATOM 123 C SER A 9 1.363 1.086 6.847 1.00 0.00 C ATOM 124 O SER A 9 2.068 1.018 7.857 1.00 0.00 O ATOM 125 CB SER A 9 2.094 3.546 6.607 1.00 0.00 C ATOM 126 OG SER A 9 1.901 3.791 7.996 1.00 0.00 O ATOM 0 H SER A 9 -0.509 3.352 6.957 1.00 0.00 H new ATOM 0 HA SER A 9 1.476 2.188 5.062 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.136 3.282 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.896 4.460 6.047 1.00 0.00 H new ATOM 0 HG SER A 9 2.010 2.954 8.494 1.00 0.00 H new ATOM 132 N GLY A 10 0.694 0.022 6.376 1.00 0.00 N ATOM 133 CA GLY A 10 0.884 -1.313 6.943 1.00 0.00 C ATOM 134 C GLY A 10 1.801 -1.932 5.891 1.00 0.00 C ATOM 135 O GLY A 10 1.334 -2.630 4.994 1.00 0.00 O ATOM 0 H GLY A 10 0.022 0.064 5.609 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.346 -1.283 7.930 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.055 -1.857 7.047 1.00 0.00 H new ATOM 139 N SER A 11 3.089 -1.582 5.986 1.00 0.00 N ATOM 140 CA SER A 11 4.128 -2.013 5.022 1.00 0.00 C ATOM 141 C SER A 11 4.102 -3.549 4.844 1.00 0.00 C ATOM 142 O SER A 11 3.326 -3.867 3.971 1.00 0.00 O ATOM 143 CB SER A 11 5.423 -1.362 5.528 1.00 0.00 C ATOM 144 OG SER A 11 6.471 -1.512 4.589 1.00 0.00 O ATOM 0 H SER A 11 3.449 -0.990 6.734 1.00 0.00 H new ATOM 0 HA SER A 11 3.979 -1.682 3.994 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.250 -0.303 5.718 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.714 -1.813 6.477 1.00 0.00 H new ATOM 0 HG SER A 11 7.091 -0.757 4.668 1.00 0.00 H new ATOM 150 N PRO A 12 4.795 -4.533 5.466 1.00 0.00 N ATOM 151 CA PRO A 12 4.488 -5.969 5.190 1.00 0.00 C ATOM 152 C PRO A 12 3.041 -6.331 5.592 1.00 0.00 C ATOM 153 O PRO A 12 2.680 -6.729 6.699 1.00 0.00 O ATOM 154 CB PRO A 12 5.638 -6.748 5.833 1.00 0.00 C ATOM 155 CG PRO A 12 6.616 -5.686 6.322 1.00 0.00 C ATOM 156 CD PRO A 12 6.252 -4.537 5.396 1.00 0.00 C ATOM 0 HA PRO A 12 4.463 -6.235 4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.283 -7.366 6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.111 -7.417 5.114 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.468 -5.436 7.373 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.655 -5.996 6.212 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.678 -3.592 5.733 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.610 -4.704 4.380 1.00 0.00 H new ATOM 164 N GLN A 13 2.273 -6.094 4.535 1.00 0.00 N ATOM 165 CA GLN A 13 0.821 -6.153 4.435 1.00 0.00 C ATOM 166 C GLN A 13 0.543 -5.650 3.010 1.00 0.00 C ATOM 167 O GLN A 13 0.010 -6.392 2.185 1.00 0.00 O ATOM 168 CB GLN A 13 0.093 -5.302 5.518 1.00 0.00 C ATOM 169 CG GLN A 13 -0.565 -6.210 6.556 1.00 0.00 C ATOM 170 CD GLN A 13 -1.445 -5.430 7.534 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.975 -4.907 8.544 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.733 -5.335 7.250 1.00 0.00 N ATOM 0 H GLN A 13 2.692 -5.831 3.643 1.00 0.00 H new ATOM 0 HA GLN A 13 0.438 -7.158 4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.805 -4.637 6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.661 -4.671 5.047 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.169 -6.962 6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.207 -6.743 7.111 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.103 -5.776 6.408 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.356 -4.821 7.873 1.00 0.00 H new ATOM 181 N CYS A 14 0.964 -4.415 2.710 1.00 0.00 N ATOM 182 CA CYS A 14 0.888 -3.900 1.352 1.00 0.00 C ATOM 183 C CYS A 14 2.283 -4.059 0.765 1.00 0.00 C ATOM 184 O CYS A 14 2.438 -4.688 -0.281 1.00 0.00 O ATOM 185 CB CYS A 14 0.663 -2.399 1.143 1.00 0.00 C ATOM 186 SG CYS A 14 1.332 -1.186 2.245 1.00 0.00 S ATOM 0 H CYS A 14 1.357 -3.764 3.389 1.00 0.00 H new ATOM 0 HA CYS A 14 0.040 -4.437 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.039 -2.161 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.416 -2.243 1.122 1.00 0.00 H new ATOM 191 N LEU A 15 3.267 -3.431 1.420 1.00 0.00 N ATOM 192 CA LEU A 15 4.623 -3.431 0.950 1.00 0.00 C ATOM 193 C LEU A 15 5.224 -4.835 0.814 1.00 0.00 C ATOM 194 O LEU A 15 6.266 -4.930 0.186 1.00 0.00 O ATOM 195 CB LEU A 15 5.539 -2.582 1.855 1.00 0.00 C ATOM 196 CG LEU A 15 6.763 -2.047 1.084 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.380 -0.983 0.045 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.856 -1.495 2.006 1.00 0.00 C ATOM 0 H LEU A 15 3.127 -2.914 2.288 1.00 0.00 H new ATOM 0 HA LEU A 15 4.574 -2.990 -0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.972 -1.746 2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.875 -3.183 2.700 1.00 0.00 H new ATOM 0 HG LEU A 15 7.168 -2.914 0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.277 -0.638 -0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.688 -1.414 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.903 -0.140 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.691 -1.134 1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.452 -0.673 2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.203 -2.285 2.672 1.00 0.00 H new ATOM 210 N LYS A 16 4.692 -5.932 1.383 1.00 0.00 N ATOM 211 CA LYS A 16 5.291 -7.250 1.055 1.00 0.00 C ATOM 212 C LYS A 16 4.957 -7.454 -0.466 1.00 0.00 C ATOM 213 O LYS A 16 5.885 -7.319 -1.270 1.00 0.00 O ATOM 214 CB LYS A 16 4.905 -8.276 2.133 1.00 0.00 C ATOM 215 CG LYS A 16 5.160 -9.742 1.745 1.00 0.00 C ATOM 216 CD LYS A 16 4.767 -10.702 2.875 1.00 0.00 C ATOM 217 CE LYS A 16 5.023 -12.164 2.492 1.00 0.00 C ATOM 218 NZ LYS A 16 4.637 -13.065 3.591 1.00 0.00 N ATOM 0 H LYS A 16 3.903 -5.946 2.029 1.00 0.00 H new ATOM 0 HA LYS A 16 6.374 -7.363 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.462 -8.053 3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.848 -8.155 2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.593 -9.985 0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.214 -9.877 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.333 -10.457 3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.712 -10.568 3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.458 -12.414 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.077 -12.304 2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.818 -14.050 3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.195 -12.837 4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.625 -12.945 3.800 1.00 0.00 H new ATOM 231 N PRO A 17 3.714 -7.624 -0.959 1.00 0.00 N ATOM 232 CA PRO A 17 3.462 -7.676 -2.421 1.00 0.00 C ATOM 233 C PRO A 17 3.922 -6.419 -3.238 1.00 0.00 C ATOM 234 O PRO A 17 4.247 -6.540 -4.421 1.00 0.00 O ATOM 235 CB PRO A 17 1.942 -7.882 -2.446 1.00 0.00 C ATOM 236 CG PRO A 17 1.661 -8.685 -1.175 1.00 0.00 C ATOM 237 CD PRO A 17 2.561 -8.021 -0.140 1.00 0.00 C ATOM 0 HA PRO A 17 4.045 -8.452 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.409 -6.931 -2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.626 -8.422 -3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.611 -8.632 -0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.904 -9.740 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.080 -7.164 0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.843 -8.708 0.658 1.00 0.00 H new ATOM 245 N CYS A 18 3.935 -5.228 -2.613 1.00 0.00 N ATOM 246 CA CYS A 18 4.373 -3.961 -3.236 1.00 0.00 C ATOM 247 C CYS A 18 5.808 -3.549 -2.802 1.00 0.00 C ATOM 248 O CYS A 18 6.074 -2.345 -2.836 1.00 0.00 O ATOM 249 CB CYS A 18 3.347 -2.878 -2.806 1.00 0.00 C ATOM 250 SG CYS A 18 3.227 -1.404 -3.873 1.00 0.00 S ATOM 0 H CYS A 18 3.637 -5.115 -1.644 1.00 0.00 H new ATOM 0 HA CYS A 18 4.411 -4.078 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.362 -3.342 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.599 -2.550 -1.798 1.00 0.00 H new ATOM 255 N LYS A 19 6.750 -4.447 -2.397 1.00 0.00 N ATOM 256 CA LYS A 19 8.147 -3.990 -2.061 1.00 0.00 C ATOM 257 C LYS A 19 8.971 -3.901 -3.368 1.00 0.00 C ATOM 258 O LYS A 19 10.012 -4.513 -3.615 1.00 0.00 O ATOM 259 CB LYS A 19 8.929 -4.740 -0.952 1.00 0.00 C ATOM 260 CG LYS A 19 8.830 -6.265 -0.838 1.00 0.00 C ATOM 261 CD LYS A 19 9.768 -6.845 0.234 1.00 0.00 C ATOM 262 CE LYS A 19 9.369 -6.443 1.666 1.00 0.00 C ATOM 263 NZ LYS A 19 10.278 -7.052 2.651 1.00 0.00 N ATOM 0 H LYS A 19 6.588 -5.449 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 19 8.000 -3.017 -1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.983 -4.493 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.614 -4.323 0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.802 -6.541 -0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.067 -6.713 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.772 -7.932 0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.786 -6.508 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.393 -5.358 1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.345 -6.758 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.991 -6.768 3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.235 -8.088 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.251 -6.731 2.471 1.00 0.00 H new ATOM 276 N ASP A 20 8.388 -3.022 -4.157 1.00 0.00 N ATOM 277 CA ASP A 20 8.812 -2.629 -5.497 1.00 0.00 C ATOM 278 C ASP A 20 8.869 -1.078 -5.621 1.00 0.00 C ATOM 279 O ASP A 20 9.356 -0.598 -6.647 1.00 0.00 O ATOM 280 CB ASP A 20 7.750 -3.237 -6.445 1.00 0.00 C ATOM 281 CG ASP A 20 8.036 -4.703 -6.779 1.00 0.00 C ATOM 282 OD1 ASP A 20 7.520 -5.646 -6.178 1.00 0.00 O ATOM 283 OD2 ASP A 20 8.925 -4.834 -7.814 1.00 0.00 O ATOM 0 H ASP A 20 7.547 -2.526 -3.864 1.00 0.00 H new ATOM 0 HA ASP A 20 9.814 -2.985 -5.738 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.766 -3.158 -5.982 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.716 -2.657 -7.367 1.00 0.00 H new ATOM 289 N ALA A 21 8.401 -0.282 -4.628 1.00 0.00 N ATOM 290 CA ALA A 21 8.425 1.185 -4.736 1.00 0.00 C ATOM 291 C ALA A 21 8.886 1.862 -3.426 1.00 0.00 C ATOM 292 O ALA A 21 10.087 2.126 -3.323 1.00 0.00 O ATOM 293 CB ALA A 21 7.092 1.639 -5.336 1.00 0.00 C ATOM 0 H ALA A 21 8.008 -0.633 -3.755 1.00 0.00 H new ATOM 0 HA ALA A 21 9.194 1.528 -5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.085 2.725 -5.426 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.966 1.192 -6.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.275 1.324 -4.687 1.00 0.00 H new ATOM 299 N GLY A 22 8.026 2.173 -2.441 1.00 0.00 N ATOM 300 CA GLY A 22 8.491 2.864 -1.224 1.00 0.00 C ATOM 301 C GLY A 22 7.920 2.294 0.068 1.00 0.00 C ATOM 302 O GLY A 22 8.508 1.418 0.703 1.00 0.00 O ATOM 0 H GLY A 22 7.028 1.963 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.579 2.812 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.224 3.919 -1.293 1.00 0.00 H new ATOM 306 N MET A 23 6.773 2.854 0.450 1.00 0.00 N ATOM 307 CA MET A 23 6.091 2.478 1.697 1.00 0.00 C ATOM 308 C MET A 23 4.575 2.563 1.472 1.00 0.00 C ATOM 309 O MET A 23 3.912 1.524 1.400 1.00 0.00 O ATOM 310 CB MET A 23 6.614 3.378 2.845 1.00 0.00 C ATOM 311 CG MET A 23 6.188 2.918 4.243 1.00 0.00 C ATOM 312 SD MET A 23 7.000 1.360 4.652 1.00 0.00 S ATOM 313 CE MET A 23 8.633 1.932 5.161 1.00 0.00 C ATOM 0 H MET A 23 6.291 3.575 -0.087 1.00 0.00 H new ATOM 0 HA MET A 23 6.306 1.450 1.990 1.00 0.00 H new ATOM 0 HB2 MET A 23 7.703 3.410 2.800 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.259 4.396 2.685 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.448 3.678 4.980 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.106 2.795 4.280 1.00 0.00 H new ATOM 0 HE1 MET A 23 9.396 1.281 4.734 1.00 0.00 H new ATOM 0 HE2 MET A 23 8.787 2.952 4.809 1.00 0.00 H new ATOM 0 HE3 MET A 23 8.704 1.909 6.248 1.00 0.00 H new ATOM 323 N ARG A 24 4.029 3.779 1.348 1.00 0.00 N ATOM 324 CA ARG A 24 2.574 3.940 1.165 1.00 0.00 C ATOM 325 C ARG A 24 2.189 5.110 0.226 1.00 0.00 C ATOM 326 O ARG A 24 3.013 5.877 -0.276 1.00 0.00 O ATOM 327 CB ARG A 24 1.942 4.119 2.578 1.00 0.00 C ATOM 328 CG ARG A 24 2.032 5.523 3.224 1.00 0.00 C ATOM 329 CD ARG A 24 0.866 6.460 2.858 1.00 0.00 C ATOM 330 NE ARG A 24 0.855 7.645 3.737 1.00 0.00 N ATOM 331 CZ ARG A 24 0.060 8.700 3.519 1.00 0.00 C ATOM 332 NH1 ARG A 24 -0.781 8.771 2.491 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.114 9.716 4.360 1.00 0.00 N ATOM 0 H ARG A 24 4.556 4.652 1.370 1.00 0.00 H new ATOM 0 HA ARG A 24 2.186 3.050 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.889 3.844 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.417 3.406 3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.067 5.411 4.308 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.969 5.991 2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.957 6.773 1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.079 5.925 2.948 1.00 0.00 H new ATOM 0 HE ARG A 24 1.479 7.661 4.544 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.840 8.000 1.826 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.367 9.597 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.752 9.686 5.155 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.482 10.531 4.214 1.00 0.00 H new ATOM 346 N PHE A 25 0.865 5.164 0.044 1.00 0.00 N ATOM 347 CA PHE A 25 0.095 6.217 -0.673 1.00 0.00 C ATOM 348 C PHE A 25 -1.311 5.666 -1.040 1.00 0.00 C ATOM 349 O PHE A 25 -2.217 6.478 -1.245 1.00 0.00 O ATOM 350 CB PHE A 25 0.842 6.893 -1.838 1.00 0.00 C ATOM 351 CG PHE A 25 0.014 7.798 -2.753 1.00 0.00 C ATOM 352 CD1 PHE A 25 -0.271 9.091 -2.373 1.00 0.00 C ATOM 353 CD2 PHE A 25 -0.462 7.326 -3.956 1.00 0.00 C ATOM 354 CE1 PHE A 25 -1.027 9.899 -3.185 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.218 8.134 -4.766 1.00 0.00 C ATOM 356 CZ PHE A 25 -1.501 9.421 -4.380 1.00 0.00 C ATOM 0 H PHE A 25 0.254 4.434 0.411 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.036 7.054 0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.657 7.485 -1.422 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.295 6.113 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.102 9.470 -1.433 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.239 6.315 -4.263 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.249 10.912 -2.883 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.591 7.758 -5.707 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.097 10.057 -5.018 1.00 0.00 H new ATOM 366 N GLY A 26 -1.543 4.343 -1.098 1.00 0.00 N ATOM 367 CA GLY A 26 -2.877 3.835 -1.427 1.00 0.00 C ATOM 368 C GLY A 26 -3.206 2.457 -0.839 1.00 0.00 C ATOM 369 O GLY A 26 -2.959 1.434 -1.477 1.00 0.00 O ATOM 0 H GLY A 26 -0.840 3.625 -0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.620 4.551 -1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.973 3.784 -2.512 1.00 0.00 H new ATOM 373 N LYS A 27 -3.779 2.478 0.373 1.00 0.00 N ATOM 374 CA LYS A 27 -4.264 1.290 1.121 1.00 0.00 C ATOM 375 C LYS A 27 -3.140 0.299 1.543 1.00 0.00 C ATOM 376 O LYS A 27 -2.033 0.307 1.016 1.00 0.00 O ATOM 377 CB LYS A 27 -5.345 0.496 0.349 1.00 0.00 C ATOM 378 CG LYS A 27 -6.558 0.025 1.185 1.00 0.00 C ATOM 379 CD LYS A 27 -6.330 -0.818 2.454 1.00 0.00 C ATOM 380 CE LYS A 27 -7.632 -1.257 3.134 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.354 -2.013 4.364 1.00 0.00 N ATOM 0 H LYS A 27 -3.926 3.348 0.884 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.696 1.722 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.710 1.117 -0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.875 -0.379 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.115 0.914 1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.205 -0.551 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.748 -1.702 2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.735 -0.242 3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.237 -0.381 3.370 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.215 -1.872 2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.241 -2.167 4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.932 -2.931 4.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.692 -1.476 4.960 1.00 0.00 H new ATOM 394 N CYS A 28 -3.437 -0.550 2.527 1.00 0.00 N ATOM 395 CA CYS A 28 -2.534 -1.612 2.982 1.00 0.00 C ATOM 396 C CYS A 28 -3.373 -2.899 3.178 1.00 0.00 C ATOM 397 O CYS A 28 -3.949 -3.112 4.245 1.00 0.00 O ATOM 398 CB CYS A 28 -1.689 -1.168 4.192 1.00 0.00 C ATOM 399 SG CYS A 28 -2.559 -0.296 5.525 1.00 0.00 S ATOM 0 H CYS A 28 -4.320 -0.521 3.037 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.775 -1.838 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.215 -2.052 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.890 -0.522 3.829 1.00 0.00 H new ATOM 404 N MET A 29 -3.440 -3.736 2.115 1.00 0.00 N ATOM 405 CA MET A 29 -4.215 -5.022 2.094 1.00 0.00 C ATOM 406 C MET A 29 -5.682 -4.789 1.661 1.00 0.00 C ATOM 407 O MET A 29 -6.377 -3.904 2.152 1.00 0.00 O ATOM 408 CB MET A 29 -4.138 -5.929 3.338 1.00 0.00 C ATOM 409 CG MET A 29 -2.773 -6.613 3.409 1.00 0.00 C ATOM 410 SD MET A 29 -2.866 -7.986 4.575 1.00 0.00 S ATOM 411 CE MET A 29 -1.798 -9.190 3.762 1.00 0.00 C ATOM 0 H MET A 29 -2.958 -3.546 1.237 1.00 0.00 H new ATOM 0 HA MET A 29 -3.684 -5.604 1.341 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.304 -5.338 4.239 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.927 -6.680 3.299 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.481 -6.975 2.423 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.011 -5.901 3.725 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.565 -9.997 4.456 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.308 -9.598 2.889 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.874 -8.704 3.448 1.00 0.00 H new ATOM 421 N ASN A 30 -6.134 -5.670 0.751 1.00 0.00 N ATOM 422 CA ASN A 30 -7.425 -5.545 -0.001 1.00 0.00 C ATOM 423 C ASN A 30 -6.770 -4.994 -1.285 1.00 0.00 C ATOM 424 O ASN A 30 -6.664 -5.666 -2.313 1.00 0.00 O ATOM 425 CB ASN A 30 -8.629 -4.674 0.475 1.00 0.00 C ATOM 426 CG ASN A 30 -9.149 -5.000 1.882 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.808 -6.010 2.498 1.00 0.00 O ATOM 428 ND2 ASN A 30 -10.006 -4.142 2.408 1.00 0.00 N ATOM 0 H ASN A 30 -5.612 -6.510 0.503 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.998 -6.472 0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.333 -3.625 0.447 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.447 -4.793 -0.235 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.394 -4.313 3.336 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.279 -3.309 1.886 1.00 0.00 H new ATOM 435 N ARG A 31 -6.338 -3.733 -1.156 1.00 0.00 N ATOM 436 CA ARG A 31 -5.468 -3.090 -2.114 1.00 0.00 C ATOM 437 C ARG A 31 -4.153 -3.054 -1.314 1.00 0.00 C ATOM 438 O ARG A 31 -4.057 -2.503 -0.219 1.00 0.00 O ATOM 439 CB ARG A 31 -5.923 -1.668 -2.456 1.00 0.00 C ATOM 440 CG ARG A 31 -4.869 -0.732 -3.089 1.00 0.00 C ATOM 441 CD ARG A 31 -4.447 -1.029 -4.546 1.00 0.00 C ATOM 442 NE ARG A 31 -3.991 -2.407 -4.809 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.561 -2.815 -6.008 1.00 0.00 C ATOM 444 NH1 ARG A 31 -3.506 -2.015 -7.066 1.00 0.00 N ATOM 445 NH2 ARG A 31 -3.172 -4.069 -6.143 1.00 0.00 N ATOM 0 H ARG A 31 -6.593 -3.135 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.423 -3.599 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.770 -1.737 -3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.288 -1.199 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.254 0.287 -3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.975 -0.759 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.291 -0.813 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.647 -0.342 -4.821 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.004 -3.079 -4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.800 -1.042 -6.985 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.170 -2.374 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.204 -4.702 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.840 -4.405 -7.047 1.00 0.00 H new ATOM 458 N LYS A 32 -3.114 -3.497 -1.976 1.00 0.00 N ATOM 459 CA LYS A 32 -1.747 -3.517 -1.422 1.00 0.00 C ATOM 460 C LYS A 32 -1.215 -2.226 -2.053 1.00 0.00 C ATOM 461 O LYS A 32 -1.492 -1.856 -3.200 1.00 0.00 O ATOM 462 CB LYS A 32 -1.062 -4.855 -1.731 1.00 0.00 C ATOM 463 CG LYS A 32 -1.797 -5.989 -0.976 1.00 0.00 C ATOM 464 CD LYS A 32 -1.695 -7.350 -1.676 1.00 0.00 C ATOM 465 CE LYS A 32 -2.673 -7.541 -2.846 1.00 0.00 C ATOM 466 NZ LYS A 32 -4.071 -7.640 -2.390 1.00 0.00 N ATOM 0 H LYS A 32 -3.174 -3.862 -2.927 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.602 -3.500 -0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.078 -5.046 -2.804 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.015 -4.820 -1.429 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.384 -6.074 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.848 -5.722 -0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.678 -7.479 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.870 -8.136 -0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.577 -6.705 -3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.407 -8.443 -3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.570 -8.357 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.090 -7.914 -1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.540 -6.719 -2.507 1.00 0.00 H new ATOM 479 N CYS A 33 -0.473 -1.523 -1.206 1.00 0.00 N ATOM 480 CA CYS A 33 -0.136 -0.122 -1.400 1.00 0.00 C ATOM 481 C CYS A 33 0.141 0.345 -2.823 1.00 0.00 C ATOM 482 O CYS A 33 0.670 -0.344 -3.696 1.00 0.00 O ATOM 483 CB CYS A 33 1.069 0.315 -0.502 1.00 0.00 C ATOM 484 SG CYS A 33 0.663 0.436 1.274 1.00 0.00 S ATOM 0 H CYS A 33 -0.083 -1.919 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.066 0.366 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.883 -0.399 -0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.435 1.282 -0.848 1.00 0.00 H new ATOM 489 N HIS A 34 -0.184 1.628 -2.954 1.00 0.00 N ATOM 490 CA HIS A 34 0.183 2.399 -4.153 1.00 0.00 C ATOM 491 C HIS A 34 1.398 2.951 -3.377 1.00 0.00 C ATOM 492 O HIS A 34 1.297 3.939 -2.652 1.00 0.00 O ATOM 493 CB HIS A 34 -0.821 3.508 -4.557 1.00 0.00 C ATOM 494 CG HIS A 34 -2.238 3.096 -4.981 1.00 0.00 C ATOM 495 ND1 HIS A 34 -2.983 2.072 -4.400 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.086 3.948 -5.715 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.243 2.420 -4.837 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.397 3.506 -5.654 1.00 0.00 N ATOM 0 H HIS A 34 -0.698 2.160 -2.252 1.00 0.00 H new ATOM 0 HA HIS A 34 0.283 1.898 -5.116 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.913 4.194 -3.715 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.380 4.071 -5.379 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -2.682 1.290 -3.818 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.759 4.826 -6.252 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.103 1.839 -4.536 1.00 0.00 H new ATOM 506 N CYS A 35 2.546 2.258 -3.487 1.00 0.00 N ATOM 507 CA CYS A 35 3.666 2.545 -2.581 1.00 0.00 C ATOM 508 C CYS A 35 4.571 3.631 -3.179 1.00 0.00 C ATOM 509 O CYS A 35 5.634 3.393 -3.738 1.00 0.00 O ATOM 510 CB CYS A 35 4.319 1.175 -2.214 1.00 0.00 C ATOM 511 SG CYS A 35 4.635 0.020 -3.588 1.00 0.00 S ATOM 0 H CYS A 35 2.718 1.520 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 35 3.365 2.993 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.266 1.374 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.675 0.675 -1.491 1.00 0.00 H new ATOM 516 N THR A 36 4.090 4.873 -3.037 1.00 0.00 N ATOM 517 CA THR A 36 4.804 6.053 -3.582 1.00 0.00 C ATOM 518 C THR A 36 4.748 7.163 -2.504 1.00 0.00 C ATOM 519 O THR A 36 3.832 7.988 -2.528 1.00 0.00 O ATOM 520 CB THR A 36 4.252 6.442 -4.979 1.00 0.00 C ATOM 521 OG1 THR A 36 4.934 7.604 -5.433 1.00 0.00 O ATOM 522 CG2 THR A 36 2.743 6.715 -5.062 1.00 0.00 C ATOM 0 H THR A 36 3.218 5.094 -2.555 1.00 0.00 H new ATOM 0 HA THR A 36 5.856 5.846 -3.779 1.00 0.00 H new ATOM 0 HB THR A 36 4.426 5.564 -5.601 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.594 7.859 -6.316 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.476 6.977 -6.086 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.195 5.822 -4.761 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.485 7.540 -4.398 1.00 0.00 H new ATOM 530 N PRO A 37 5.699 7.243 -1.550 1.00 0.00 N ATOM 531 CA PRO A 37 5.654 8.240 -0.471 1.00 0.00 C ATOM 532 C PRO A 37 6.335 9.561 -0.880 1.00 0.00 C ATOM 533 O PRO A 37 7.523 9.612 -1.195 1.00 0.00 O ATOM 534 CB PRO A 37 6.375 7.511 0.676 1.00 0.00 C ATOM 535 CG PRO A 37 6.947 6.206 0.107 1.00 0.00 C ATOM 536 CD PRO A 37 6.796 6.284 -1.404 1.00 0.00 C ATOM 0 HA PRO A 37 4.647 8.556 -0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.172 8.133 1.084 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.683 7.302 1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.994 6.089 0.386 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.413 5.343 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.709 6.631 -1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.552 5.315 -1.840 1.00 0.00 H new