USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 303 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= -0.364 K(o=-0.36,f=-1.6) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.01) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0403 K(o=0.04,f=-3.3!) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0258 (180deg=-0.273) USER MOD Single : A 20 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+ -172:sc= 0 (180deg=-0.0236) USER MOD Single : A 29 MET CE :methyl -162:sc= 0 (180deg=-0.0687) USER MOD Single : A 30 ASN : amide:sc= -0.101 K(o=-0.1,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00547) USER MOD Single : A 34 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-2.4!) USER MOD Single : A 36 THR OG1 : rot -136:sc= 1.24 USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.0161 (180deg=-0.24) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.638 -7.497 2.214 1.00 0.00 N ATOM 11 CA VAL A 2 3.815 -7.929 1.083 1.00 0.00 C ATOM 12 C VAL A 2 3.901 -6.837 0.038 1.00 0.00 C ATOM 13 O VAL A 2 3.260 -5.811 0.213 1.00 0.00 O ATOM 14 CB VAL A 2 2.357 -8.187 1.562 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.415 -8.460 0.355 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.321 -9.393 2.544 1.00 0.00 C ATOM 0 HA VAL A 2 4.166 -8.867 0.653 1.00 0.00 H new ATOM 0 HB VAL A 2 2.006 -7.293 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.402 -8.637 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.417 -7.597 -0.310 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.765 -9.338 -0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.296 -9.564 2.873 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.694 -10.284 2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.948 -9.177 3.409 1.00 0.00 H new ATOM 26 N ILE A 3 4.705 -7.040 -1.038 1.00 0.00 N ATOM 27 CA ILE A 3 4.840 -6.023 -2.073 1.00 0.00 C ATOM 28 C ILE A 3 3.846 -6.325 -3.164 1.00 0.00 C ATOM 29 O ILE A 3 3.550 -7.493 -3.363 1.00 0.00 O ATOM 30 CB ILE A 3 6.292 -5.996 -2.644 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.378 -6.048 -1.519 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.491 -4.779 -3.594 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.067 -5.164 -0.282 1.00 0.00 C ATOM 0 H ILE A 3 5.253 -7.886 -1.196 1.00 0.00 H new ATOM 0 HA ILE A 3 4.641 -5.039 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 3 6.427 -6.903 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.494 -7.081 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.334 -5.738 -1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.511 -4.781 -3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.789 -4.847 -4.425 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.313 -3.855 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.872 -5.261 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.982 -4.122 -0.591 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.129 -5.487 0.169 1.00 0.00 H new ATOM 45 N ILE A 4 3.335 -5.292 -3.878 1.00 0.00 N ATOM 46 CA ILE A 4 2.447 -5.523 -5.015 1.00 0.00 C ATOM 47 C ILE A 4 2.883 -4.607 -6.143 1.00 0.00 C ATOM 48 O ILE A 4 3.257 -3.476 -5.870 1.00 0.00 O ATOM 49 CB ILE A 4 0.944 -5.375 -4.627 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.658 -3.964 -4.030 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.535 -6.514 -3.646 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.840 -3.691 -3.731 1.00 0.00 C ATOM 0 H ILE A 4 3.526 -4.310 -3.681 1.00 0.00 H new ATOM 0 HA ILE A 4 2.530 -6.555 -5.356 1.00 0.00 H new ATOM 0 HB ILE A 4 0.335 -5.468 -5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.228 -3.850 -3.108 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.022 -3.207 -4.725 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.516 -6.404 -3.379 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.689 -7.480 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.146 -6.455 -2.745 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.952 -2.688 -3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.415 -3.770 -4.653 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.206 -4.423 -3.011 1.00 0.00 H new ATOM 64 N ASN A 5 2.872 -5.092 -7.407 1.00 0.00 N ATOM 65 CA ASN A 5 3.479 -4.347 -8.514 1.00 0.00 C ATOM 66 C ASN A 5 2.378 -3.663 -9.288 1.00 0.00 C ATOM 67 O ASN A 5 2.071 -4.105 -10.384 1.00 0.00 O ATOM 68 CB ASN A 5 4.300 -5.347 -9.381 1.00 0.00 C ATOM 69 CG ASN A 5 5.309 -6.052 -8.500 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.900 -6.871 -7.692 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.626 -5.766 -8.611 1.00 0.00 N ATOM 0 H ASN A 5 2.454 -5.983 -7.674 1.00 0.00 H new ATOM 0 HA ASN A 5 4.163 -3.573 -8.165 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.635 -6.074 -9.848 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.809 -4.817 -10.186 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.303 -6.239 -8.012 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.943 -5.078 -9.294 1.00 0.00 H new ATOM 78 N VAL A 6 1.772 -2.588 -8.726 1.00 0.00 N ATOM 79 CA VAL A 6 0.645 -1.921 -9.387 1.00 0.00 C ATOM 80 C VAL A 6 0.993 -0.473 -9.653 1.00 0.00 C ATOM 81 O VAL A 6 1.627 0.120 -8.796 1.00 0.00 O ATOM 82 CB VAL A 6 -0.614 -2.017 -8.476 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.846 -1.332 -9.132 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.931 -3.504 -8.152 1.00 0.00 C ATOM 0 H VAL A 6 2.045 -2.177 -7.833 1.00 0.00 H new ATOM 0 HA VAL A 6 0.435 -2.409 -10.339 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.396 -1.489 -7.548 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.706 -1.418 -8.468 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.627 -0.279 -9.307 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.070 -1.818 -10.082 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.813 -3.557 -7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.120 -4.046 -9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.083 -3.953 -7.635 1.00 0.00 H new ATOM 94 N LYS A 7 0.591 0.121 -10.807 1.00 0.00 N ATOM 95 CA LYS A 7 0.879 1.535 -11.043 1.00 0.00 C ATOM 96 C LYS A 7 0.097 2.309 -10.000 1.00 0.00 C ATOM 97 O LYS A 7 -1.071 2.559 -10.244 1.00 0.00 O ATOM 98 CB LYS A 7 0.479 1.977 -12.484 1.00 0.00 C ATOM 99 CG LYS A 7 0.743 3.491 -12.716 1.00 0.00 C ATOM 100 CD LYS A 7 0.291 3.992 -14.117 1.00 0.00 C ATOM 101 CE LYS A 7 1.055 3.355 -15.312 1.00 0.00 C ATOM 102 NZ LYS A 7 2.518 3.537 -15.223 1.00 0.00 N ATOM 0 H LYS A 7 0.084 -0.349 -11.557 1.00 0.00 H new ATOM 0 HA LYS A 7 1.949 1.726 -10.961 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.042 1.394 -13.213 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.577 1.762 -12.651 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.223 4.064 -11.949 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.808 3.689 -12.594 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.774 3.789 -14.234 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.416 5.074 -14.159 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.829 2.290 -15.355 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.695 3.795 -16.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.971 3.122 -16.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.739 4.552 -15.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.875 3.065 -14.368 1.00 0.00 H new ATOM 116 N CYS A 8 0.699 2.701 -8.854 1.00 0.00 N ATOM 117 CA CYS A 8 -0.041 3.509 -7.884 1.00 0.00 C ATOM 118 C CYS A 8 0.064 4.936 -8.321 1.00 0.00 C ATOM 119 O CYS A 8 0.948 5.226 -9.116 1.00 0.00 O ATOM 120 CB CYS A 8 0.519 3.466 -6.437 1.00 0.00 C ATOM 121 SG CYS A 8 2.023 4.480 -6.160 1.00 0.00 S ATOM 0 H CYS A 8 1.659 2.477 -8.593 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.053 3.105 -7.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.259 3.802 -5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.744 2.431 -6.181 1.00 0.00 H new ATOM 126 N LYS A 9 -0.788 5.830 -7.764 1.00 0.00 N ATOM 127 CA LYS A 9 -0.560 7.260 -7.930 1.00 0.00 C ATOM 128 C LYS A 9 -0.498 7.942 -6.587 1.00 0.00 C ATOM 129 O LYS A 9 0.421 8.724 -6.378 1.00 0.00 O ATOM 130 CB LYS A 9 -1.637 7.867 -8.864 1.00 0.00 C ATOM 131 CG LYS A 9 -1.229 9.290 -9.342 1.00 0.00 C ATOM 132 CD LYS A 9 -2.235 9.873 -10.373 1.00 0.00 C ATOM 133 CE LYS A 9 -1.713 11.176 -11.039 1.00 0.00 C ATOM 134 NZ LYS A 9 -1.506 12.260 -10.056 1.00 0.00 N ATOM 0 H LYS A 9 -1.611 5.584 -7.215 1.00 0.00 H new ATOM 0 HA LYS A 9 0.405 7.423 -8.409 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.781 7.218 -9.728 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.591 7.916 -8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.166 9.956 -8.482 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.235 9.251 -9.788 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.433 9.128 -11.144 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.183 10.077 -9.876 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.774 10.969 -11.552 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.424 11.505 -11.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.158 13.110 -10.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.407 12.477 -9.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.808 11.957 -9.347 1.00 0.00 H new ATOM 148 N ILE A 10 -1.465 7.671 -5.665 1.00 0.00 N ATOM 149 CA ILE A 10 -1.463 8.274 -4.331 1.00 0.00 C ATOM 150 C ILE A 10 -1.346 7.222 -3.214 1.00 0.00 C ATOM 151 O ILE A 10 -1.998 6.180 -3.196 1.00 0.00 O ATOM 152 CB ILE A 10 -2.660 9.275 -4.167 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.005 8.671 -4.672 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.362 10.628 -4.902 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.279 9.326 -4.066 1.00 0.00 C ATOM 0 H ILE A 10 -2.247 7.039 -5.836 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.560 8.875 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.767 9.469 -3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.045 8.765 -5.757 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.017 7.605 -4.444 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.206 11.305 -4.774 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.465 11.082 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.207 10.439 -5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.166 8.842 -4.475 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.268 9.209 -2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.297 10.387 -4.316 1.00 0.00 H new ATOM 167 N SER A 11 -0.469 7.504 -2.224 1.00 0.00 N ATOM 168 CA SER A 11 -0.260 6.561 -1.127 1.00 0.00 C ATOM 169 C SER A 11 -1.575 6.326 -0.432 1.00 0.00 C ATOM 170 O SER A 11 -1.753 5.232 0.080 1.00 0.00 O ATOM 171 CB SER A 11 0.803 7.064 -0.112 1.00 0.00 C ATOM 172 OG SER A 11 0.465 8.360 0.410 1.00 0.00 O ATOM 0 H SER A 11 0.088 8.357 -2.170 1.00 0.00 H new ATOM 0 HA SER A 11 0.121 5.629 -1.545 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.889 6.352 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.778 7.110 -0.598 1.00 0.00 H new ATOM 0 HG SER A 11 1.153 8.646 1.046 1.00 0.00 H new ATOM 178 N ARG A 12 -2.523 7.289 -0.405 1.00 0.00 N ATOM 179 CA ARG A 12 -3.827 7.017 0.207 1.00 0.00 C ATOM 180 C ARG A 12 -4.613 5.978 -0.575 1.00 0.00 C ATOM 181 O ARG A 12 -5.288 5.181 0.058 1.00 0.00 O ATOM 182 CB ARG A 12 -4.592 8.364 0.371 1.00 0.00 C ATOM 183 CG ARG A 12 -6.010 8.226 1.003 1.00 0.00 C ATOM 184 CD ARG A 12 -7.136 8.261 -0.068 1.00 0.00 C ATOM 185 NE ARG A 12 -8.439 8.070 0.575 1.00 0.00 N ATOM 186 CZ ARG A 12 -9.095 9.012 1.214 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.695 10.252 1.366 1.00 0.00 N ATOM 188 NH2 ARG A 12 -10.239 8.638 1.727 1.00 0.00 N ATOM 0 H ARG A 12 -2.410 8.228 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.685 6.579 1.195 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.995 9.034 0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.688 8.835 -0.607 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.069 7.290 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.167 9.033 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.118 9.214 -0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.969 7.481 -0.810 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.865 7.145 0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.804 10.553 0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.275 10.915 1.880 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.558 7.676 1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.812 9.309 2.240 1.00 0.00 H new ATOM 202 N GLN A 13 -4.561 5.919 -1.926 1.00 0.00 N ATOM 203 CA GLN A 13 -5.364 4.919 -2.641 1.00 0.00 C ATOM 204 C GLN A 13 -4.810 3.525 -2.463 1.00 0.00 C ATOM 205 O GLN A 13 -5.610 2.612 -2.597 1.00 0.00 O ATOM 206 CB GLN A 13 -5.628 5.152 -4.160 1.00 0.00 C ATOM 207 CG GLN A 13 -4.451 4.699 -5.072 1.00 0.00 C ATOM 208 CD GLN A 13 -4.666 5.126 -6.503 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.964 6.017 -6.958 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.620 4.515 -7.235 1.00 0.00 N ATOM 0 H GLN A 13 -3.994 6.528 -2.517 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.334 5.039 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.530 4.614 -4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.821 6.211 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.518 5.122 -4.701 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.350 3.615 -5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.186 3.775 -6.820 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.775 4.793 -8.204 1.00 0.00 H new ATOM 219 N CYS A 14 -3.497 3.319 -2.181 1.00 0.00 N ATOM 220 CA CYS A 14 -3.075 1.969 -1.745 1.00 0.00 C ATOM 221 C CYS A 14 -3.268 1.736 -0.252 1.00 0.00 C ATOM 222 O CYS A 14 -3.254 0.593 0.183 1.00 0.00 O ATOM 223 CB CYS A 14 -1.596 1.637 -2.035 1.00 0.00 C ATOM 224 SG CYS A 14 -1.217 1.520 -3.801 1.00 0.00 S ATOM 0 H CYS A 14 -2.759 4.020 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.724 1.323 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.965 2.404 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.342 0.693 -1.553 1.00 0.00 H new ATOM 229 N LEU A 15 -3.428 2.798 0.571 1.00 0.00 N ATOM 230 CA LEU A 15 -3.645 2.625 2.000 1.00 0.00 C ATOM 231 C LEU A 15 -4.991 1.968 2.180 1.00 0.00 C ATOM 232 O LEU A 15 -5.064 1.079 3.012 1.00 0.00 O ATOM 233 CB LEU A 15 -3.572 3.997 2.728 1.00 0.00 C ATOM 234 CG LEU A 15 -4.004 3.998 4.217 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.205 2.980 5.077 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.850 5.427 4.808 1.00 0.00 C ATOM 0 H LEU A 15 -3.409 3.769 0.260 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.871 1.996 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.548 4.365 2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.198 4.707 2.188 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.049 3.689 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.551 3.026 6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.359 1.974 4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.144 3.225 5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.155 5.423 5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.809 5.741 4.735 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.478 6.121 4.250 1.00 0.00 H new ATOM 248 N GLU A 16 -6.070 2.342 1.451 1.00 0.00 N ATOM 249 CA GLU A 16 -7.355 1.673 1.696 1.00 0.00 C ATOM 250 C GLU A 16 -7.272 0.156 1.551 1.00 0.00 C ATOM 251 O GLU A 16 -7.542 -0.501 2.544 1.00 0.00 O ATOM 252 CB GLU A 16 -8.580 2.239 0.917 1.00 0.00 C ATOM 253 CG GLU A 16 -9.054 3.625 1.440 1.00 0.00 C ATOM 254 CD GLU A 16 -7.972 4.667 1.332 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.891 5.322 0.260 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.196 4.839 2.313 1.00 0.00 O ATOM 0 H GLU A 16 -6.075 3.063 0.729 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.551 1.914 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.322 2.325 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.405 1.530 0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.927 3.948 0.872 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.367 3.533 2.480 1.00 0.00 H new ATOM 263 N PRO A 17 -6.929 -0.499 0.413 1.00 0.00 N ATOM 264 CA PRO A 17 -6.951 -1.959 0.381 1.00 0.00 C ATOM 265 C PRO A 17 -5.922 -2.550 1.320 1.00 0.00 C ATOM 266 O PRO A 17 -6.157 -3.639 1.820 1.00 0.00 O ATOM 267 CB PRO A 17 -6.654 -2.225 -1.117 1.00 0.00 C ATOM 268 CG PRO A 17 -5.861 -0.979 -1.572 1.00 0.00 C ATOM 269 CD PRO A 17 -6.547 0.183 -0.811 1.00 0.00 C ATOM 0 HA PRO A 17 -7.880 -2.417 0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.074 -3.138 -1.252 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.573 -2.344 -1.691 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.805 -1.059 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.916 -0.840 -2.652 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.870 1.017 -0.628 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.406 0.583 -1.350 1.00 0.00 H new ATOM 277 N CYS A 18 -4.787 -1.870 1.600 1.00 0.00 N ATOM 278 CA CYS A 18 -3.855 -2.409 2.594 1.00 0.00 C ATOM 279 C CYS A 18 -4.533 -2.488 3.949 1.00 0.00 C ATOM 280 O CYS A 18 -4.259 -3.416 4.695 1.00 0.00 O ATOM 281 CB CYS A 18 -2.524 -1.599 2.603 1.00 0.00 C ATOM 282 SG CYS A 18 -1.658 -1.960 1.036 1.00 0.00 S ATOM 0 H CYS A 18 -4.509 -0.988 1.170 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.576 -3.428 2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.724 -0.531 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.908 -1.882 3.457 1.00 0.00 H new ATOM 287 N LYS A 19 -5.440 -1.558 4.322 1.00 0.00 N ATOM 288 CA LYS A 19 -6.167 -1.685 5.586 1.00 0.00 C ATOM 289 C LYS A 19 -7.125 -2.846 5.462 1.00 0.00 C ATOM 290 O LYS A 19 -7.159 -3.673 6.360 1.00 0.00 O ATOM 291 CB LYS A 19 -6.895 -0.355 5.949 1.00 0.00 C ATOM 292 CG LYS A 19 -7.683 -0.413 7.291 1.00 0.00 C ATOM 293 CD LYS A 19 -9.136 -0.945 7.136 1.00 0.00 C ATOM 294 CE LYS A 19 -9.863 -1.011 8.506 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.162 -1.932 9.425 1.00 0.00 N ATOM 0 H LYS A 19 -5.677 -0.731 3.773 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.474 -1.881 6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.159 0.447 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.585 -0.099 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.144 -1.050 7.992 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.715 0.585 7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.692 -0.297 6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.116 -1.937 6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.910 -0.015 8.947 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.891 -1.345 8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.777 -2.148 10.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.929 -2.813 8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.286 -1.485 9.764 1.00 0.00 H new ATOM 309 N LYS A 20 -7.906 -2.923 4.357 1.00 0.00 N ATOM 310 CA LYS A 20 -8.868 -4.017 4.197 1.00 0.00 C ATOM 311 C LYS A 20 -8.214 -5.341 4.527 1.00 0.00 C ATOM 312 O LYS A 20 -8.779 -6.110 5.290 1.00 0.00 O ATOM 313 CB LYS A 20 -9.423 -4.063 2.745 1.00 0.00 C ATOM 314 CG LYS A 20 -10.499 -5.162 2.529 1.00 0.00 C ATOM 315 CD LYS A 20 -10.960 -5.188 1.044 1.00 0.00 C ATOM 316 CE LYS A 20 -11.984 -6.317 0.746 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.266 -6.137 1.458 1.00 0.00 N ATOM 0 H LYS A 20 -7.884 -2.254 3.587 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.696 -3.838 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.852 -3.092 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.597 -4.233 2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.094 -6.135 2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.354 -4.975 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.405 -4.226 0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.089 -5.316 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.173 -6.355 -0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.550 -7.277 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.908 -6.920 1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.095 -6.129 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.698 -5.235 1.172 1.00 0.00 H new ATOM 331 N ALA A 21 -7.017 -5.618 3.962 1.00 0.00 N ATOM 332 CA ALA A 21 -6.347 -6.884 4.253 1.00 0.00 C ATOM 333 C ALA A 21 -5.985 -6.956 5.721 1.00 0.00 C ATOM 334 O ALA A 21 -6.240 -7.979 6.336 1.00 0.00 O ATOM 335 CB ALA A 21 -5.063 -7.045 3.397 1.00 0.00 C ATOM 0 H ALA A 21 -6.517 -4.999 3.324 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.035 -7.692 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.585 -7.995 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.326 -7.025 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.375 -6.228 3.616 1.00 0.00 H new ATOM 341 N GLY A 22 -5.393 -5.875 6.281 1.00 0.00 N ATOM 342 CA GLY A 22 -4.990 -5.858 7.690 1.00 0.00 C ATOM 343 C GLY A 22 -3.499 -5.629 7.780 1.00 0.00 C ATOM 344 O GLY A 22 -2.782 -6.487 8.275 1.00 0.00 O ATOM 0 H GLY A 22 -5.189 -5.013 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.523 -5.071 8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.254 -6.802 8.167 1.00 0.00 H new ATOM 348 N MET A 23 -3.029 -4.459 7.285 1.00 0.00 N ATOM 349 CA MET A 23 -1.599 -4.170 7.226 1.00 0.00 C ATOM 350 C MET A 23 -1.279 -3.123 8.257 1.00 0.00 C ATOM 351 O MET A 23 -2.095 -2.233 8.437 1.00 0.00 O ATOM 352 CB MET A 23 -1.216 -3.638 5.821 1.00 0.00 C ATOM 353 CG MET A 23 -1.530 -4.687 4.720 1.00 0.00 C ATOM 354 SD MET A 23 -0.191 -5.909 4.579 1.00 0.00 S ATOM 355 CE MET A 23 -0.883 -6.907 3.226 1.00 0.00 C ATOM 0 H MET A 23 -3.625 -3.713 6.926 1.00 0.00 H new ATOM 0 HA MET A 23 -1.036 -5.082 7.421 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.762 -2.717 5.616 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.155 -3.391 5.800 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.466 -5.194 4.953 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.670 -4.184 3.763 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.199 -7.721 2.988 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.844 -7.319 3.533 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.021 -6.280 2.345 1.00 0.00 H new ATOM 365 N ARG A 24 -0.107 -3.196 8.927 1.00 0.00 N ATOM 366 CA ARG A 24 0.243 -2.131 9.850 1.00 0.00 C ATOM 367 C ARG A 24 0.648 -0.937 9.016 1.00 0.00 C ATOM 368 O ARG A 24 0.265 0.155 9.409 1.00 0.00 O ATOM 369 CB ARG A 24 1.379 -2.529 10.829 1.00 0.00 C ATOM 370 CG ARG A 24 1.612 -1.448 11.922 1.00 0.00 C ATOM 371 CD ARG A 24 2.748 -1.844 12.909 1.00 0.00 C ATOM 372 NE ARG A 24 2.361 -2.938 13.799 1.00 0.00 N ATOM 373 CZ ARG A 24 3.176 -3.488 14.667 1.00 0.00 C ATOM 374 NH1 ARG A 24 4.417 -3.111 14.859 1.00 0.00 N ATOM 375 NH2 ARG A 24 2.676 -4.471 15.368 1.00 0.00 N ATOM 0 H ARG A 24 0.575 -3.950 8.843 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.617 -1.904 10.480 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.132 -3.478 11.305 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.302 -2.684 10.270 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.861 -0.500 11.445 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.688 -1.292 12.478 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.632 -2.137 12.342 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.025 -0.975 13.506 1.00 0.00 H new ATOM 0 HE ARG A 24 1.406 -3.292 13.742 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.806 -2.342 14.314 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.993 -3.587 15.553 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.710 -4.763 15.221 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.252 -4.947 16.063 1.00 0.00 H new ATOM 389 N PHE A 25 1.401 -1.109 7.891 1.00 0.00 N ATOM 390 CA PHE A 25 1.866 0.064 7.133 1.00 0.00 C ATOM 391 C PHE A 25 1.264 0.112 5.746 1.00 0.00 C ATOM 392 O PHE A 25 0.986 -0.950 5.210 1.00 0.00 O ATOM 393 CB PHE A 25 3.405 0.110 6.911 1.00 0.00 C ATOM 394 CG PHE A 25 4.289 0.046 8.168 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.807 0.309 9.453 1.00 0.00 C ATOM 396 CD2 PHE A 25 5.639 -0.294 8.015 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.601 0.041 10.575 1.00 0.00 C ATOM 398 CE2 PHE A 25 6.446 -0.537 9.132 1.00 0.00 C ATOM 399 CZ PHE A 25 5.916 -0.395 10.416 1.00 0.00 C ATOM 0 H PHE A 25 1.683 -2.012 7.511 1.00 0.00 H new ATOM 0 HA PHE A 25 1.552 0.903 7.754 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.679 -0.720 6.260 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.644 1.028 6.374 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.817 0.721 9.582 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.062 -0.369 7.024 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.194 0.172 11.567 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.476 -0.834 9.001 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.521 -0.622 11.281 1.00 0.00 H new ATOM 409 N GLY A 26 1.114 1.332 5.164 1.00 0.00 N ATOM 410 CA GLY A 26 0.622 1.487 3.797 1.00 0.00 C ATOM 411 C GLY A 26 1.458 2.553 3.124 1.00 0.00 C ATOM 412 O GLY A 26 1.192 3.717 3.378 1.00 0.00 O ATOM 0 H GLY A 26 1.330 2.212 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.696 0.544 3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.430 1.771 3.799 1.00 0.00 H new ATOM 416 N LYS A 27 2.477 2.189 2.306 1.00 0.00 N ATOM 417 CA LYS A 27 3.378 3.192 1.727 1.00 0.00 C ATOM 418 C LYS A 27 3.455 2.961 0.236 1.00 0.00 C ATOM 419 O LYS A 27 3.579 1.795 -0.098 1.00 0.00 O ATOM 420 CB LYS A 27 4.792 2.976 2.339 1.00 0.00 C ATOM 421 CG LYS A 27 4.863 3.331 3.849 1.00 0.00 C ATOM 422 CD LYS A 27 4.756 4.848 4.190 1.00 0.00 C ATOM 423 CE LYS A 27 5.882 5.728 3.568 1.00 0.00 C ATOM 424 NZ LYS A 27 5.474 6.393 2.310 1.00 0.00 N ATOM 0 H LYS A 27 2.685 1.226 2.042 1.00 0.00 H new ATOM 0 HA LYS A 27 3.020 4.201 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.085 1.935 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.514 3.585 1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.061 2.803 4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.804 2.953 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.790 5.218 3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.775 4.967 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.183 6.486 4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.756 5.106 3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.301 6.851 1.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.085 5.686 1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.749 7.110 2.516 1.00 0.00 H new ATOM 438 N CYS A 28 3.402 3.990 -0.656 1.00 0.00 N ATOM 439 CA CYS A 28 3.666 3.768 -2.083 1.00 0.00 C ATOM 440 C CYS A 28 4.944 4.497 -2.416 1.00 0.00 C ATOM 441 O CYS A 28 5.110 5.598 -1.917 1.00 0.00 O ATOM 442 CB CYS A 28 2.599 4.237 -3.115 1.00 0.00 C ATOM 443 SG CYS A 28 3.050 3.475 -4.725 1.00 0.00 S ATOM 0 H CYS A 28 3.183 4.955 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 28 3.687 2.683 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.600 3.928 -2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.586 5.324 -3.192 1.00 0.00 H new ATOM 448 N MET A 29 5.812 3.901 -3.268 1.00 0.00 N ATOM 449 CA MET A 29 6.972 4.605 -3.792 1.00 0.00 C ATOM 450 C MET A 29 6.610 4.835 -5.239 1.00 0.00 C ATOM 451 O MET A 29 6.188 3.863 -5.841 1.00 0.00 O ATOM 452 CB MET A 29 8.238 3.721 -3.716 1.00 0.00 C ATOM 453 CG MET A 29 8.671 3.419 -2.258 1.00 0.00 C ATOM 454 SD MET A 29 9.299 4.943 -1.473 1.00 0.00 S ATOM 455 CE MET A 29 8.131 5.168 -0.098 1.00 0.00 C ATOM 0 H MET A 29 5.719 2.940 -3.596 1.00 0.00 H new ATOM 0 HA MET A 29 7.193 5.517 -3.237 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.052 2.782 -4.237 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.055 4.219 -4.238 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.826 3.028 -1.691 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.443 2.650 -2.250 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.186 6.195 0.262 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.118 4.958 -0.443 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.387 4.485 0.712 1.00 0.00 H new ATOM 465 N ASN A 30 6.745 6.072 -5.773 1.00 0.00 N ATOM 466 CA ASN A 30 6.176 6.396 -7.079 1.00 0.00 C ATOM 467 C ASN A 30 6.375 5.268 -8.068 1.00 0.00 C ATOM 468 O ASN A 30 7.401 5.233 -8.728 1.00 0.00 O ATOM 469 CB ASN A 30 6.792 7.714 -7.622 1.00 0.00 C ATOM 470 CG ASN A 30 6.230 8.089 -8.976 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.148 7.635 -9.316 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.934 8.922 -9.775 1.00 0.00 N ATOM 0 H ASN A 30 7.236 6.842 -5.320 1.00 0.00 H new ATOM 0 HA ASN A 30 5.102 6.535 -6.951 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.602 8.521 -6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.874 7.604 -7.697 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.564 9.187 -10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.835 9.286 -9.465 1.00 0.00 H new ATOM 479 N GLY A 31 5.399 4.333 -8.167 1.00 0.00 N ATOM 480 CA GLY A 31 5.553 3.185 -9.051 1.00 0.00 C ATOM 481 C GLY A 31 4.802 2.002 -8.488 1.00 0.00 C ATOM 482 O GLY A 31 3.800 1.624 -9.075 1.00 0.00 O ATOM 0 H GLY A 31 4.519 4.361 -7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.177 3.427 -10.045 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.609 2.938 -9.161 1.00 0.00 H new ATOM 486 N LYS A 32 5.265 1.424 -7.352 1.00 0.00 N ATOM 487 CA LYS A 32 4.691 0.176 -6.835 1.00 0.00 C ATOM 488 C LYS A 32 4.262 0.356 -5.401 1.00 0.00 C ATOM 489 O LYS A 32 4.811 1.249 -4.776 1.00 0.00 O ATOM 490 CB LYS A 32 5.786 -0.920 -6.899 1.00 0.00 C ATOM 491 CG LYS A 32 6.277 -1.126 -8.358 1.00 0.00 C ATOM 492 CD LYS A 32 7.502 -2.076 -8.405 1.00 0.00 C ATOM 493 CE LYS A 32 7.974 -2.350 -9.860 1.00 0.00 C ATOM 494 NZ LYS A 32 8.424 -1.132 -10.564 1.00 0.00 N ATOM 0 H LYS A 32 6.026 1.804 -6.788 1.00 0.00 H new ATOM 0 HA LYS A 32 3.823 -0.105 -7.431 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.626 -0.638 -6.264 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.391 -1.858 -6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.469 -1.539 -8.962 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.542 -0.163 -8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.322 -1.638 -7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.247 -3.020 -7.923 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.789 -3.073 -9.841 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.158 -2.805 -10.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.758 -1.385 -11.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.632 -0.463 -10.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.200 -0.690 -10.031 1.00 0.00 H new ATOM 508 N CYS A 33 3.315 -0.467 -4.874 1.00 0.00 N ATOM 509 CA CYS A 33 2.853 -0.293 -3.494 1.00 0.00 C ATOM 510 C CYS A 33 3.498 -1.313 -2.580 1.00 0.00 C ATOM 511 O CYS A 33 3.646 -2.456 -2.981 1.00 0.00 O ATOM 512 CB CYS A 33 1.304 -0.215 -3.365 1.00 0.00 C ATOM 513 SG CYS A 33 0.812 1.494 -3.777 1.00 0.00 S ATOM 0 H CYS A 33 2.874 -1.235 -5.379 1.00 0.00 H new ATOM 0 HA CYS A 33 3.189 0.688 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.826 -0.926 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.989 -0.473 -2.354 1.00 0.00 H new ATOM 518 N HIS A 34 3.905 -0.882 -1.359 1.00 0.00 N ATOM 519 CA HIS A 34 4.644 -1.719 -0.421 1.00 0.00 C ATOM 520 C HIS A 34 3.888 -1.652 0.888 1.00 0.00 C ATOM 521 O HIS A 34 3.976 -0.620 1.539 1.00 0.00 O ATOM 522 CB HIS A 34 6.086 -1.152 -0.246 1.00 0.00 C ATOM 523 CG HIS A 34 6.943 -1.435 -1.459 1.00 0.00 C ATOM 524 ND1 HIS A 34 8.041 -2.159 -1.429 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.715 -1.007 -2.717 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.524 -2.271 -2.625 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.810 -1.618 -3.422 1.00 0.00 N ATOM 0 H HIS A 34 3.722 0.059 -1.011 1.00 0.00 H new ATOM 0 HA HIS A 34 4.730 -2.748 -0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.037 -0.076 -0.077 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.547 -1.593 0.638 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.924 -0.376 -3.094 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.403 -2.838 -2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.981 -1.532 -4.424 1.00 0.00 H new ATOM 535 N CYS A 35 3.144 -2.716 1.285 1.00 0.00 N ATOM 536 CA CYS A 35 2.439 -2.694 2.570 1.00 0.00 C ATOM 537 C CYS A 35 3.040 -3.740 3.481 1.00 0.00 C ATOM 538 O CYS A 35 3.640 -4.662 2.952 1.00 0.00 O ATOM 539 CB CYS A 35 0.919 -2.898 2.343 1.00 0.00 C ATOM 540 SG CYS A 35 0.279 -1.467 1.404 1.00 0.00 S ATOM 0 H CYS A 35 3.025 -3.572 0.744 1.00 0.00 H new ATOM 0 HA CYS A 35 2.557 -1.725 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.738 -3.823 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.401 -2.987 3.298 1.00 0.00 H new ATOM 545 N THR A 36 2.907 -3.604 4.828 1.00 0.00 N ATOM 546 CA THR A 36 3.510 -4.568 5.756 1.00 0.00 C ATOM 547 C THR A 36 2.428 -5.172 6.622 1.00 0.00 C ATOM 548 O THR A 36 1.623 -4.377 7.088 1.00 0.00 O ATOM 549 CB THR A 36 4.554 -3.933 6.711 1.00 0.00 C ATOM 550 OG1 THR A 36 3.881 -3.005 7.578 1.00 0.00 O ATOM 551 CG2 THR A 36 5.691 -3.248 5.909 1.00 0.00 C ATOM 0 H THR A 36 2.394 -2.846 5.278 1.00 0.00 H new ATOM 0 HA THR A 36 4.014 -5.310 5.137 1.00 0.00 H new ATOM 0 HB THR A 36 5.021 -4.709 7.317 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.411 -2.184 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.411 -2.810 6.600 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.192 -3.987 5.284 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.271 -2.465 5.278 1.00 0.00 H new ATOM 559 N PRO A 37 2.376 -6.512 6.866 1.00 0.00 N ATOM 560 CA PRO A 37 1.253 -7.095 7.585 1.00 0.00 C ATOM 561 C PRO A 37 1.299 -6.710 9.041 1.00 0.00 C ATOM 562 O PRO A 37 2.388 -6.455 9.531 1.00 0.00 O ATOM 563 CB PRO A 37 1.518 -8.606 7.375 1.00 0.00 C ATOM 564 CG PRO A 37 3.056 -8.688 7.268 1.00 0.00 C ATOM 565 CD PRO A 37 3.421 -7.435 6.438 1.00 0.00 C ATOM 0 HA PRO A 37 0.269 -6.772 7.245 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.141 -9.200 8.208 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.032 -8.978 6.473 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.529 -8.672 8.250 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.377 -9.605 6.774 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.420 -7.064 6.667 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.390 -7.626 5.365 1.00 0.00 H new ATOM 573 N LYS A 38 0.138 -6.669 9.740 1.00 0.00 N ATOM 574 CA LYS A 38 0.154 -6.406 11.177 1.00 0.00 C ATOM 575 C LYS A 38 0.166 -7.743 11.870 1.00 0.00 C ATOM 576 O LYS A 38 1.101 -8.079 12.579 1.00 0.00 O ATOM 577 CB LYS A 38 -1.086 -5.586 11.625 1.00 0.00 C ATOM 578 CG LYS A 38 -1.085 -5.374 13.166 1.00 0.00 C ATOM 579 CD LYS A 38 -2.032 -4.223 13.598 1.00 0.00 C ATOM 580 CE LYS A 38 -1.959 -3.982 15.130 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.323 -5.205 15.874 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.861 -8.573 11.706 1.00 0.00 O ATOM 0 H LYS A 38 -0.788 -6.811 9.337 1.00 0.00 H new ATOM 0 HA LYS A 38 1.033 -5.814 11.434 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.089 -4.619 11.121 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.997 -6.104 11.326 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.389 -6.297 13.659 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.071 -5.154 13.500 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.762 -3.309 13.070 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.056 -4.465 13.313 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.952 -3.670 15.406 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.631 -3.170 15.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.465 -4.971 16.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.201 -5.601 15.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.559 -5.905 15.787 1.00 0.00 H new