USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 23 TYR OH : rot 52:sc= 1.32 USER MOD Set 1.2: A 32 TYR OH : rot -15:sc= 0.949 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 1 (180deg=0.0825) USER MOD Single : A 5 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.058) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0156 USER MOD Single : A 11 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.58) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.1! C(o=-2.1!,f=-2.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 174:sc= -0.689 USER MOD Single : A 40 MET CE :methyl -174:sc= 0 (180deg=-0.0523) USER MOD Single : A 41 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.64) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.663 -4.333 3.256 1.00 0.00 N ATOM 2 CA CYS A 1 -11.313 -3.711 3.287 1.00 0.00 C ATOM 3 C CYS A 1 -10.879 -3.283 1.885 1.00 0.00 C ATOM 4 O CYS A 1 -11.707 -3.138 0.987 1.00 0.00 O ATOM 5 CB CYS A 1 -10.293 -4.706 3.871 1.00 0.00 C ATOM 6 SG CYS A 1 -10.999 -6.247 4.555 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.727 -5.061 3.996 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.385 -3.604 3.425 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.823 -4.770 2.326 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.356 -2.824 3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.580 -4.969 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.731 -4.203 4.659 1.00 0.00 H new ATOM 11 N VAL A 2 -9.575 -3.085 1.707 1.00 0.00 N ATOM 12 CA VAL A 2 -9.033 -2.679 0.415 1.00 0.00 C ATOM 13 C VAL A 2 -8.593 -3.890 -0.389 1.00 0.00 C ATOM 14 O VAL A 2 -8.438 -4.984 0.151 1.00 0.00 O ATOM 15 CB VAL A 2 -7.842 -1.715 0.580 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.491 -1.061 -0.748 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.148 -0.660 1.632 1.00 0.00 C ATOM 0 H VAL A 2 -8.876 -3.199 2.441 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.829 -2.160 -0.119 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.980 -2.292 0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.648 -0.384 -0.609 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.224 -1.830 -1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.350 -0.499 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.295 0.011 1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.025 -0.088 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.344 -1.146 2.588 1.00 0.00 H new ATOM 27 N ARG A 3 -8.411 -3.690 -1.685 1.00 0.00 N ATOM 28 CA ARG A 3 -8.009 -4.773 -2.563 1.00 0.00 C ATOM 29 C ARG A 3 -6.516 -5.064 -2.435 1.00 0.00 C ATOM 30 O ARG A 3 -5.877 -4.670 -1.461 1.00 0.00 O ATOM 31 CB ARG A 3 -8.362 -4.434 -4.015 1.00 0.00 C ATOM 32 CG ARG A 3 -9.738 -3.811 -4.178 1.00 0.00 C ATOM 33 CD ARG A 3 -10.408 -4.268 -5.464 1.00 0.00 C ATOM 34 NE ARG A 3 -11.847 -4.015 -5.451 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.604 -3.988 -6.544 1.00 0.00 C ATOM 36 NH1 ARG A 3 -12.065 -4.198 -7.739 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.906 -3.752 -6.444 1.00 0.00 N ATOM 0 H ARG A 3 -8.535 -2.790 -2.149 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.552 -5.670 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.613 -3.749 -4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.311 -5.343 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.363 -4.079 -3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.649 -2.725 -4.179 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.957 -3.752 -6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.228 -5.333 -5.608 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.297 -3.849 -4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.065 -4.381 -7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.651 -4.176 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.326 -3.591 -5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.486 -3.731 -7.282 1.00 0.00 H new ATOM 51 N LEU A 4 -5.972 -5.766 -3.423 1.00 0.00 N ATOM 52 CA LEU A 4 -4.564 -6.125 -3.430 1.00 0.00 C ATOM 53 C LEU A 4 -3.686 -4.894 -3.602 1.00 0.00 C ATOM 54 O LEU A 4 -2.577 -4.828 -3.069 1.00 0.00 O ATOM 55 CB LEU A 4 -4.295 -7.111 -4.561 1.00 0.00 C ATOM 56 CG LEU A 4 -2.857 -7.606 -4.650 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.643 -8.794 -3.726 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.502 -7.967 -6.084 1.00 0.00 C ATOM 0 H LEU A 4 -6.492 -6.099 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.321 -6.586 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.953 -7.971 -4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.561 -6.639 -5.507 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.196 -6.801 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.610 -9.134 -3.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.852 -8.498 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.314 -9.604 -4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.471 -8.318 -6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.168 -8.754 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.612 -7.088 -6.718 1.00 0.00 H new ATOM 70 N HIS A 5 -4.188 -3.921 -4.348 1.00 0.00 N ATOM 71 CA HIS A 5 -3.457 -2.694 -4.592 1.00 0.00 C ATOM 72 C HIS A 5 -4.405 -1.541 -4.911 1.00 0.00 C ATOM 73 O HIS A 5 -4.191 -0.793 -5.866 1.00 0.00 O ATOM 74 CB HIS A 5 -2.450 -2.883 -5.728 1.00 0.00 C ATOM 75 CG HIS A 5 -2.992 -3.658 -6.888 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.214 -4.491 -7.666 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.244 -3.729 -7.401 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.964 -5.038 -8.608 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.199 -4.593 -8.468 1.00 0.00 N ATOM 0 H HIS A 5 -5.104 -3.962 -4.795 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.913 -2.444 -3.681 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.122 -1.904 -6.078 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.569 -3.395 -5.340 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.115 -3.204 -7.038 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.624 -5.731 -9.363 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.991 -4.849 -9.057 1.00 0.00 H new ATOM 88 N GLU A 6 -5.447 -1.400 -4.099 1.00 0.00 N ATOM 89 CA GLU A 6 -6.424 -0.332 -4.287 1.00 0.00 C ATOM 90 C GLU A 6 -6.222 0.771 -3.254 1.00 0.00 C ATOM 91 O GLU A 6 -5.580 0.561 -2.225 1.00 0.00 O ATOM 92 CB GLU A 6 -7.845 -0.889 -4.187 1.00 0.00 C ATOM 93 CG GLU A 6 -8.921 0.131 -4.517 1.00 0.00 C ATOM 94 CD GLU A 6 -8.748 0.737 -5.895 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.058 0.119 -6.733 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.300 1.831 -6.137 1.00 0.00 O ATOM 0 H GLU A 6 -5.637 -2.011 -3.305 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.279 0.092 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.942 -1.739 -4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.009 -1.264 -3.177 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.899 -0.345 -4.454 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.905 0.925 -3.770 1.00 0.00 H new ATOM 103 N SER A 7 -6.769 1.949 -3.534 1.00 0.00 N ATOM 104 CA SER A 7 -6.645 3.083 -2.627 1.00 0.00 C ATOM 105 C SER A 7 -7.654 2.982 -1.485 1.00 0.00 C ATOM 106 O SER A 7 -8.741 2.427 -1.652 1.00 0.00 O ATOM 107 CB SER A 7 -6.836 4.397 -3.392 1.00 0.00 C ATOM 108 OG SER A 7 -7.411 5.397 -2.568 1.00 0.00 O ATOM 0 H SER A 7 -7.302 2.143 -4.382 1.00 0.00 H new ATOM 0 HA SER A 7 -5.644 3.068 -2.197 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.874 4.743 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.475 4.226 -4.258 1.00 0.00 H new ATOM 0 HG SER A 7 -7.519 6.223 -3.083 1.00 0.00 H new ATOM 114 N CYS A 8 -7.285 3.520 -0.326 1.00 0.00 N ATOM 115 CA CYS A 8 -8.156 3.490 0.845 1.00 0.00 C ATOM 116 C CYS A 8 -8.702 4.881 1.171 1.00 0.00 C ATOM 117 O CYS A 8 -9.557 5.025 2.045 1.00 0.00 O ATOM 118 CB CYS A 8 -7.402 2.933 2.056 1.00 0.00 C ATOM 119 SG CYS A 8 -5.758 3.674 2.313 1.00 0.00 S ATOM 0 H CYS A 8 -6.389 3.982 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.998 2.838 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.004 3.092 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.288 1.856 1.936 1.00 0.00 H new ATOM 124 N LEU A 9 -8.202 5.895 0.457 1.00 0.00 N ATOM 125 CA LEU A 9 -8.621 7.290 0.646 1.00 0.00 C ATOM 126 C LEU A 9 -9.183 7.549 2.045 1.00 0.00 C ATOM 127 O LEU A 9 -10.367 7.333 2.300 1.00 0.00 O ATOM 128 CB LEU A 9 -9.666 7.671 -0.405 1.00 0.00 C ATOM 129 CG LEU A 9 -10.813 6.674 -0.570 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.052 7.370 -1.112 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.396 5.530 -1.485 1.00 0.00 C ATOM 0 H LEU A 9 -7.495 5.773 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.731 7.908 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.085 8.643 -0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.166 7.788 -1.366 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.055 6.260 0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.858 6.644 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.361 8.153 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.826 7.812 -2.082 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.224 4.829 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.128 5.927 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.537 5.014 -1.055 1.00 0.00 H new ATOM 143 N GLY A 10 -8.322 8.015 2.946 1.00 0.00 N ATOM 144 CA GLY A 10 -8.748 8.297 4.304 1.00 0.00 C ATOM 145 C GLY A 10 -7.931 7.542 5.338 1.00 0.00 C ATOM 146 O GLY A 10 -7.891 7.928 6.507 1.00 0.00 O ATOM 0 H GLY A 10 -7.337 8.202 2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.666 9.368 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.800 8.033 4.414 1.00 0.00 H new ATOM 150 N GLN A 11 -7.284 6.462 4.906 1.00 0.00 N ATOM 151 CA GLN A 11 -6.464 5.643 5.798 1.00 0.00 C ATOM 152 C GLN A 11 -7.320 4.855 6.792 1.00 0.00 C ATOM 153 O GLN A 11 -6.790 4.135 7.638 1.00 0.00 O ATOM 154 CB GLN A 11 -5.465 6.516 6.558 1.00 0.00 C ATOM 155 CG GLN A 11 -4.771 7.554 5.688 1.00 0.00 C ATOM 156 CD GLN A 11 -3.305 7.241 5.463 1.00 0.00 C ATOM 157 OE1 GLN A 11 -2.426 7.981 5.905 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.033 6.140 4.774 1.00 0.00 N ATOM 0 H GLN A 11 -7.311 6.132 3.941 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.923 4.929 5.176 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.985 7.025 7.370 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.711 5.875 7.015 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.278 7.613 4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.862 8.534 6.156 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.793 5.555 4.426 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.064 5.878 4.592 1.00 0.00 H new ATOM 167 N GLN A 12 -8.642 4.981 6.684 1.00 0.00 N ATOM 168 CA GLN A 12 -9.551 4.267 7.570 1.00 0.00 C ATOM 169 C GLN A 12 -10.018 2.961 6.932 1.00 0.00 C ATOM 170 O GLN A 12 -11.074 2.434 7.282 1.00 0.00 O ATOM 171 CB GLN A 12 -10.762 5.139 7.924 1.00 0.00 C ATOM 172 CG GLN A 12 -11.149 6.140 6.846 1.00 0.00 C ATOM 173 CD GLN A 12 -12.416 6.901 7.186 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.864 6.904 8.332 1.00 0.00 O ATOM 175 NE2 GLN A 12 -13.003 7.550 6.187 1.00 0.00 N ATOM 0 H GLN A 12 -9.104 5.571 5.992 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.008 4.033 8.486 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.615 4.491 8.125 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.548 5.680 8.846 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.332 6.847 6.702 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.287 5.615 5.901 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.597 7.521 5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.860 8.078 6.355 1.00 0.00 H new ATOM 184 N VAL A 13 -9.231 2.447 5.991 1.00 0.00 N ATOM 185 CA VAL A 13 -9.574 1.209 5.303 1.00 0.00 C ATOM 186 C VAL A 13 -8.333 0.353 5.056 1.00 0.00 C ATOM 187 O VAL A 13 -7.664 0.501 4.033 1.00 0.00 O ATOM 188 CB VAL A 13 -10.264 1.493 3.955 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.767 0.202 3.326 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.405 2.483 4.140 1.00 0.00 C ATOM 0 H VAL A 13 -8.353 2.869 5.689 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.262 0.666 5.951 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.532 1.936 3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.251 0.425 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.927 -0.472 3.157 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.484 -0.274 3.995 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.882 2.673 3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.138 2.069 4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.014 3.418 4.542 1.00 0.00 H new ATOM 200 N PRO A 14 -8.008 -0.558 5.990 1.00 0.00 N ATOM 201 CA PRO A 14 -6.842 -1.436 5.858 1.00 0.00 C ATOM 202 C PRO A 14 -7.014 -2.459 4.744 1.00 0.00 C ATOM 203 O PRO A 14 -8.135 -2.770 4.341 1.00 0.00 O ATOM 204 CB PRO A 14 -6.757 -2.136 7.214 1.00 0.00 C ATOM 205 CG PRO A 14 -8.139 -2.073 7.768 1.00 0.00 C ATOM 206 CD PRO A 14 -8.747 -0.802 7.242 1.00 0.00 C ATOM 0 HA PRO A 14 -5.943 -0.876 5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.422 -3.168 7.105 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.045 -1.637 7.872 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.722 -2.940 7.458 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.121 -2.074 8.858 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.816 -0.913 7.062 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.627 0.022 7.946 1.00 0.00 H new ATOM 214 N CYS A 15 -5.898 -2.979 4.248 1.00 0.00 N ATOM 215 CA CYS A 15 -5.927 -3.969 3.178 1.00 0.00 C ATOM 216 C CYS A 15 -6.583 -5.266 3.637 1.00 0.00 C ATOM 217 O CYS A 15 -6.285 -5.778 4.716 1.00 0.00 O ATOM 218 CB CYS A 15 -4.514 -4.259 2.673 1.00 0.00 C ATOM 219 SG CYS A 15 -4.464 -5.107 1.063 1.00 0.00 S ATOM 0 H CYS A 15 -4.962 -2.732 4.569 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.520 -3.551 2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.967 -3.319 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.994 -4.870 3.411 1.00 0.00 H new ATOM 224 N CYS A 16 -7.467 -5.797 2.801 1.00 0.00 N ATOM 225 CA CYS A 16 -8.159 -7.046 3.104 1.00 0.00 C ATOM 226 C CYS A 16 -7.216 -8.245 2.986 1.00 0.00 C ATOM 227 O CYS A 16 -7.598 -9.374 3.296 1.00 0.00 O ATOM 228 CB CYS A 16 -9.352 -7.228 2.165 1.00 0.00 C ATOM 229 SG CYS A 16 -10.939 -7.559 3.004 1.00 0.00 S ATOM 0 H CYS A 16 -7.723 -5.382 1.905 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.514 -6.992 4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.459 -6.330 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.138 -8.051 1.483 1.00 0.00 H new ATOM 234 N ASP A 17 -5.986 -8.003 2.527 1.00 0.00 N ATOM 235 CA ASP A 17 -5.011 -9.074 2.361 1.00 0.00 C ATOM 236 C ASP A 17 -4.133 -9.232 3.604 1.00 0.00 C ATOM 237 O ASP A 17 -3.689 -8.245 4.197 1.00 0.00 O ATOM 238 CB ASP A 17 -4.135 -8.806 1.135 1.00 0.00 C ATOM 239 CG ASP A 17 -4.074 -9.994 0.195 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.148 -10.487 -0.209 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.952 -10.433 -0.136 1.00 0.00 O ATOM 0 H ASP A 17 -5.646 -7.078 2.266 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.561 -10.004 2.217 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.523 -7.941 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.126 -8.553 1.461 1.00 0.00 H new ATOM 246 N PRO A 18 -3.858 -10.486 4.013 1.00 0.00 N ATOM 247 CA PRO A 18 -3.022 -10.770 5.182 1.00 0.00 C ATOM 248 C PRO A 18 -1.660 -10.095 5.088 1.00 0.00 C ATOM 249 O PRO A 18 -1.009 -10.131 4.044 1.00 0.00 O ATOM 250 CB PRO A 18 -2.870 -12.299 5.168 1.00 0.00 C ATOM 251 CG PRO A 18 -3.308 -12.729 3.809 1.00 0.00 C ATOM 252 CD PRO A 18 -4.325 -11.719 3.365 1.00 0.00 C ATOM 0 HA PRO A 18 -3.469 -10.391 6.101 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.838 -12.593 5.359 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.482 -12.762 5.942 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.465 -12.763 3.119 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.738 -13.730 3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.352 -11.621 2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.331 -11.989 3.686 1.00 0.00 H new ATOM 260 N CYS A 19 -1.240 -9.473 6.183 1.00 0.00 N ATOM 261 CA CYS A 19 0.043 -8.782 6.226 1.00 0.00 C ATOM 262 C CYS A 19 0.072 -7.604 5.251 1.00 0.00 C ATOM 263 O CYS A 19 1.136 -7.054 4.964 1.00 0.00 O ATOM 264 CB CYS A 19 1.182 -9.754 5.906 1.00 0.00 C ATOM 265 SG CYS A 19 2.847 -9.065 6.181 1.00 0.00 S ATOM 0 H CYS A 19 -1.770 -9.433 7.054 1.00 0.00 H new ATOM 0 HA CYS A 19 0.178 -8.392 7.235 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.065 -10.648 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.097 -10.067 4.865 1.00 0.00 H new ATOM 270 N ALA A 20 -1.098 -7.212 4.747 1.00 0.00 N ATOM 271 CA ALA A 20 -1.185 -6.094 3.815 1.00 0.00 C ATOM 272 C ALA A 20 -1.767 -4.864 4.501 1.00 0.00 C ATOM 273 O ALA A 20 -2.752 -4.961 5.232 1.00 0.00 O ATOM 274 CB ALA A 20 -2.020 -6.480 2.605 1.00 0.00 C ATOM 0 H ALA A 20 -1.992 -7.650 4.968 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.179 -5.847 3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.076 -5.636 1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.559 -7.329 2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.025 -6.753 2.928 1.00 0.00 H new ATOM 280 N THR A 21 -1.152 -3.709 4.270 1.00 0.00 N ATOM 281 CA THR A 21 -1.617 -2.467 4.881 1.00 0.00 C ATOM 282 C THR A 21 -1.547 -1.304 3.897 1.00 0.00 C ATOM 283 O THR A 21 -0.681 -1.266 3.025 1.00 0.00 O ATOM 284 CB THR A 21 -0.787 -2.145 6.124 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.279 -0.984 6.768 1.00 0.00 O ATOM 286 CG2 THR A 21 0.678 -1.914 5.822 1.00 0.00 C ATOM 0 H THR A 21 -0.335 -3.606 3.668 1.00 0.00 H new ATOM 0 HA THR A 21 -2.659 -2.608 5.169 1.00 0.00 H new ATOM 0 HB THR A 21 -0.876 -3.022 6.766 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.736 -0.795 7.562 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.209 -1.690 6.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.101 -2.810 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.780 -1.075 5.133 1.00 0.00 H new ATOM 294 N CYS A 22 -2.465 -0.355 4.045 1.00 0.00 N ATOM 295 CA CYS A 22 -2.503 0.813 3.173 1.00 0.00 C ATOM 296 C CYS A 22 -1.370 1.780 3.501 1.00 0.00 C ATOM 297 O CYS A 22 -1.073 2.031 4.670 1.00 0.00 O ATOM 298 CB CYS A 22 -3.850 1.528 3.298 1.00 0.00 C ATOM 299 SG CYS A 22 -4.473 2.214 1.729 1.00 0.00 S ATOM 0 H CYS A 22 -3.192 -0.372 4.760 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.375 0.469 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.586 0.828 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.755 2.336 4.024 1.00 0.00 H new ATOM 304 N TYR A 23 -0.744 2.323 2.462 1.00 0.00 N ATOM 305 CA TYR A 23 0.352 3.266 2.637 1.00 0.00 C ATOM 306 C TYR A 23 0.270 4.384 1.599 1.00 0.00 C ATOM 307 O TYR A 23 -0.159 4.160 0.466 1.00 0.00 O ATOM 308 CB TYR A 23 1.703 2.542 2.545 1.00 0.00 C ATOM 309 CG TYR A 23 2.276 2.459 1.143 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.584 1.812 0.128 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.505 3.029 0.841 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.102 1.735 -1.151 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.030 2.958 -0.435 1.00 0.00 C ATOM 314 CZ TYR A 23 3.325 2.310 -1.427 1.00 0.00 C ATOM 315 OH TYR A 23 3.844 2.235 -2.699 1.00 0.00 O ATOM 0 H TYR A 23 -0.978 2.125 1.489 1.00 0.00 H new ATOM 0 HA TYR A 23 0.267 3.712 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.420 3.053 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.587 1.532 2.937 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.626 1.362 0.341 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.060 3.536 1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.552 1.228 -1.930 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.987 3.408 -0.654 1.00 0.00 H new ATOM 0 HH TYR A 23 3.176 2.549 -3.344 1.00 0.00 H new ATOM 325 N CYS A 24 0.682 5.584 1.996 1.00 0.00 N ATOM 326 CA CYS A 24 0.653 6.736 1.103 1.00 0.00 C ATOM 327 C CYS A 24 2.035 7.012 0.519 1.00 0.00 C ATOM 328 O CYS A 24 3.026 7.077 1.247 1.00 0.00 O ATOM 329 CB CYS A 24 0.149 7.973 1.850 1.00 0.00 C ATOM 330 SG CYS A 24 -1.421 7.715 2.739 1.00 0.00 S ATOM 0 H CYS A 24 1.040 5.783 2.930 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.028 6.509 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.910 8.289 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.021 8.788 1.137 1.00 0.00 H new ATOM 335 N ARG A 25 2.093 7.179 -0.799 1.00 0.00 N ATOM 336 CA ARG A 25 3.355 7.452 -1.476 1.00 0.00 C ATOM 337 C ARG A 25 3.831 8.875 -1.203 1.00 0.00 C ATOM 338 O ARG A 25 4.969 9.232 -1.507 1.00 0.00 O ATOM 339 CB ARG A 25 3.217 7.220 -2.976 1.00 0.00 C ATOM 340 CG ARG A 25 4.122 6.120 -3.507 1.00 0.00 C ATOM 341 CD ARG A 25 4.275 6.204 -5.018 1.00 0.00 C ATOM 342 NE ARG A 25 5.424 7.020 -5.407 1.00 0.00 N ATOM 343 CZ ARG A 25 6.680 6.584 -5.391 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.957 5.345 -5.006 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.666 7.391 -5.761 1.00 0.00 N ATOM 0 H ARG A 25 1.283 7.130 -1.417 1.00 0.00 H new ATOM 0 HA ARG A 25 4.102 6.764 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.181 6.968 -3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.441 8.149 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.102 6.195 -3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.712 5.147 -3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.388 5.200 -5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.368 6.625 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 25 5.252 7.979 -5.708 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.204 4.720 -4.720 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.923 5.018 -4.996 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.460 8.345 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.630 7.057 -5.749 1.00 0.00 H new ATOM 359 N PHE A 26 2.952 9.680 -0.622 1.00 0.00 N ATOM 360 CA PHE A 26 3.268 11.060 -0.296 1.00 0.00 C ATOM 361 C PHE A 26 2.553 11.465 0.992 1.00 0.00 C ATOM 362 O PHE A 26 2.216 10.612 1.812 1.00 0.00 O ATOM 363 CB PHE A 26 2.864 11.981 -1.452 1.00 0.00 C ATOM 364 CG PHE A 26 3.945 12.935 -1.871 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.727 13.579 -0.923 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.182 13.192 -3.212 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.723 14.457 -1.306 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.175 14.069 -3.601 1.00 0.00 C ATOM 369 CZ PHE A 26 5.946 14.703 -2.647 1.00 0.00 C ATOM 0 H PHE A 26 2.007 9.396 -0.366 1.00 0.00 H new ATOM 0 HA PHE A 26 4.343 11.155 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.579 11.370 -2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.982 12.551 -1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.555 13.392 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.582 12.700 -3.963 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.326 14.950 -0.558 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.348 14.259 -4.650 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.722 15.390 -2.949 1.00 0.00 H new ATOM 379 N PHE A 27 2.318 12.758 1.164 1.00 0.00 N ATOM 380 CA PHE A 27 1.639 13.258 2.340 1.00 0.00 C ATOM 381 C PHE A 27 0.282 12.581 2.502 1.00 0.00 C ATOM 382 O PHE A 27 0.074 11.791 3.423 1.00 0.00 O ATOM 383 CB PHE A 27 1.467 14.777 2.243 1.00 0.00 C ATOM 384 CG PHE A 27 2.041 15.404 1.001 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.291 15.482 -0.163 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.328 15.915 0.999 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.815 16.057 -1.304 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.858 16.492 -0.140 1.00 0.00 C ATOM 389 CZ PHE A 27 3.101 16.562 -1.294 1.00 0.00 C ATOM 0 H PHE A 27 2.591 13.480 0.497 1.00 0.00 H new ATOM 0 HA PHE A 27 2.245 13.028 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.404 15.011 2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.935 15.237 3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.285 15.088 -0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.925 15.862 1.898 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.220 16.112 -2.204 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.863 16.888 -0.128 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.514 17.010 -2.186 1.00 0.00 H new ATOM 399 N ASN A 28 -0.637 12.891 1.593 1.00 0.00 N ATOM 400 CA ASN A 28 -1.975 12.310 1.622 1.00 0.00 C ATOM 401 C ASN A 28 -2.590 12.303 0.226 1.00 0.00 C ATOM 402 O ASN A 28 -3.396 13.173 -0.107 1.00 0.00 O ATOM 403 CB ASN A 28 -2.873 13.086 2.581 1.00 0.00 C ATOM 404 CG ASN A 28 -2.210 13.352 3.918 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.015 12.438 4.721 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.859 14.608 4.166 1.00 0.00 N ATOM 0 H ASN A 28 -0.479 13.543 0.825 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.890 11.281 1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.152 14.035 2.123 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.795 12.527 2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.409 14.847 5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.039 15.334 3.473 1.00 0.00 H new ATOM 413 N ALA A 29 -2.209 11.324 -0.590 1.00 0.00 N ATOM 414 CA ALA A 29 -2.734 11.228 -1.947 1.00 0.00 C ATOM 415 C ALA A 29 -2.724 9.789 -2.456 1.00 0.00 C ATOM 416 O ALA A 29 -3.778 9.174 -2.621 1.00 0.00 O ATOM 417 CB ALA A 29 -1.935 12.122 -2.883 1.00 0.00 C ATOM 0 H ALA A 29 -1.545 10.592 -0.338 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.771 11.564 -1.926 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.336 12.042 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.005 13.156 -2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.891 11.809 -2.882 1.00 0.00 H new ATOM 423 N PHE A 30 -1.534 9.262 -2.714 1.00 0.00 N ATOM 424 CA PHE A 30 -1.395 7.899 -3.217 1.00 0.00 C ATOM 425 C PHE A 30 -1.409 6.884 -2.076 1.00 0.00 C ATOM 426 O PHE A 30 -0.413 6.207 -1.822 1.00 0.00 O ATOM 427 CB PHE A 30 -0.101 7.762 -4.023 1.00 0.00 C ATOM 428 CG PHE A 30 -0.251 8.145 -5.468 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.062 9.456 -5.874 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.580 7.193 -6.419 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.199 9.810 -7.204 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.719 7.541 -7.749 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.527 8.851 -8.142 1.00 0.00 C ATOM 0 H PHE A 30 -0.651 9.756 -2.584 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.246 7.693 -3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.669 8.386 -3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.248 6.731 -3.963 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.195 10.210 -5.144 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.730 6.167 -6.117 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.050 10.835 -7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.977 6.789 -8.480 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.633 9.125 -9.181 1.00 0.00 H new ATOM 443 N CYS A 31 -2.548 6.784 -1.396 1.00 0.00 N ATOM 444 CA CYS A 31 -2.695 5.849 -0.284 1.00 0.00 C ATOM 445 C CYS A 31 -3.406 4.576 -0.731 1.00 0.00 C ATOM 446 O CYS A 31 -4.621 4.569 -0.925 1.00 0.00 O ATOM 447 CB CYS A 31 -3.472 6.503 0.859 1.00 0.00 C ATOM 448 SG CYS A 31 -2.837 8.140 1.347 1.00 0.00 S ATOM 0 H CYS A 31 -3.381 7.338 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.698 5.583 0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.516 6.603 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.448 5.842 1.726 1.00 0.00 H new ATOM 453 N TYR A 32 -2.640 3.498 -0.895 1.00 0.00 N ATOM 454 CA TYR A 32 -3.209 2.223 -1.322 1.00 0.00 C ATOM 455 C TYR A 32 -2.590 1.055 -0.560 1.00 0.00 C ATOM 456 O TYR A 32 -1.562 1.200 0.096 1.00 0.00 O ATOM 457 CB TYR A 32 -3.014 2.027 -2.826 1.00 0.00 C ATOM 458 CG TYR A 32 -1.602 2.288 -3.296 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.076 3.573 -3.292 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.796 1.249 -3.745 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.213 3.817 -3.722 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.495 1.485 -4.177 1.00 0.00 C ATOM 463 CZ TYR A 32 0.995 2.770 -4.164 1.00 0.00 C ATOM 464 OH TYR A 32 2.281 3.009 -4.594 1.00 0.00 O ATOM 0 H TYR A 32 -1.632 3.483 -0.740 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.276 2.247 -1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.292 1.006 -3.089 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.694 2.690 -3.361 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.685 4.395 -2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.185 0.241 -3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.607 4.822 -3.712 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.109 0.667 -4.523 1.00 0.00 H new ATOM 0 HH TYR A 32 2.401 3.969 -4.750 1.00 0.00 H new ATOM 474 N CYS A 33 -3.233 -0.105 -0.654 1.00 0.00 N ATOM 475 CA CYS A 33 -2.761 -1.308 0.023 1.00 0.00 C ATOM 476 C CYS A 33 -1.341 -1.671 -0.412 1.00 0.00 C ATOM 477 O CYS A 33 -0.954 -1.453 -1.559 1.00 0.00 O ATOM 478 CB CYS A 33 -3.716 -2.475 -0.260 1.00 0.00 C ATOM 479 SG CYS A 33 -3.009 -4.130 0.044 1.00 0.00 S ATOM 0 H CYS A 33 -4.087 -0.237 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.741 -1.109 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.606 -2.356 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.039 -2.418 -1.299 1.00 0.00 H new ATOM 484 N ARG A 34 -0.580 -2.246 0.516 1.00 0.00 N ATOM 485 CA ARG A 34 0.788 -2.666 0.240 1.00 0.00 C ATOM 486 C ARG A 34 1.077 -4.009 0.907 1.00 0.00 C ATOM 487 O ARG A 34 0.735 -4.221 2.074 1.00 0.00 O ATOM 488 CB ARG A 34 1.792 -1.605 0.710 1.00 0.00 C ATOM 489 CG ARG A 34 1.878 -1.459 2.223 1.00 0.00 C ATOM 490 CD ARG A 34 3.314 -1.572 2.716 1.00 0.00 C ATOM 491 NE ARG A 34 3.418 -1.332 4.154 1.00 0.00 N ATOM 492 CZ ARG A 34 3.560 -0.125 4.700 1.00 0.00 C ATOM 493 NH1 ARG A 34 3.610 0.958 3.934 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.650 -0.002 6.018 1.00 0.00 N ATOM 0 H ARG A 34 -0.891 -2.432 1.469 1.00 0.00 H new ATOM 0 HA ARG A 34 0.898 -2.782 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.779 -1.858 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.517 -0.643 0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.465 -0.495 2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.268 -2.227 2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.700 -2.565 2.485 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.938 -0.855 2.182 1.00 0.00 H new ATOM 0 HE ARG A 34 3.380 -2.138 4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.540 0.869 2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.719 1.879 4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.610 -0.831 6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.759 0.921 6.438 1.00 0.00 H new ATOM 508 N LYS A 35 1.695 -4.915 0.155 1.00 0.00 N ATOM 509 CA LYS A 35 2.021 -6.243 0.666 1.00 0.00 C ATOM 510 C LYS A 35 3.360 -6.254 1.406 1.00 0.00 C ATOM 511 O LYS A 35 3.928 -7.317 1.652 1.00 0.00 O ATOM 512 CB LYS A 35 2.055 -7.256 -0.480 1.00 0.00 C ATOM 513 CG LYS A 35 0.809 -7.233 -1.349 1.00 0.00 C ATOM 514 CD LYS A 35 0.967 -6.285 -2.528 1.00 0.00 C ATOM 515 CE LYS A 35 0.510 -6.929 -3.828 1.00 0.00 C ATOM 516 NZ LYS A 35 0.342 -5.927 -4.916 1.00 0.00 N ATOM 0 H LYS A 35 1.980 -4.754 -0.811 1.00 0.00 H new ATOM 0 HA LYS A 35 1.243 -6.521 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.927 -7.057 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.181 -8.256 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.601 -8.238 -1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.048 -6.929 -0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.389 -5.379 -2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.011 -5.985 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.237 -7.680 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.434 -7.448 -3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.030 -6.407 -5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.370 -5.224 -4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.249 -5.449 -5.091 1.00 0.00 H new ATOM 530 N LEU A 36 3.863 -5.074 1.757 1.00 0.00 N ATOM 531 CA LEU A 36 5.128 -4.968 2.464 1.00 0.00 C ATOM 532 C LEU A 36 6.268 -5.531 1.634 1.00 0.00 C ATOM 533 O LEU A 36 6.350 -6.737 1.401 1.00 0.00 O ATOM 534 CB LEU A 36 5.048 -5.684 3.809 1.00 0.00 C ATOM 535 CG LEU A 36 4.611 -4.788 4.964 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.299 -5.279 5.561 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.693 -4.717 6.032 1.00 0.00 C ATOM 0 H LEU A 36 3.412 -4.180 1.562 1.00 0.00 H new ATOM 0 HA LEU A 36 5.327 -3.911 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.350 -6.517 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.025 -6.109 4.042 1.00 0.00 H new ATOM 0 HG LEU A 36 4.453 -3.783 4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.006 -4.626 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.524 -5.268 4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.427 -6.295 5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.360 -4.073 6.846 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.889 -5.717 6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.606 -4.310 5.598 1.00 0.00 H new ATOM 549 N GLY A 37 7.144 -4.645 1.190 1.00 0.00 N ATOM 550 CA GLY A 37 8.280 -5.056 0.386 1.00 0.00 C ATOM 551 C GLY A 37 9.382 -5.692 1.215 1.00 0.00 C ATOM 552 O GLY A 37 10.534 -5.262 1.160 1.00 0.00 O ATOM 0 H GLY A 37 7.090 -3.643 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.946 -5.764 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.680 -4.190 -0.141 1.00 0.00 H new ATOM 556 N THR A 38 9.028 -6.720 1.981 1.00 0.00 N ATOM 557 CA THR A 38 9.995 -7.417 2.820 1.00 0.00 C ATOM 558 C THR A 38 10.636 -8.570 2.057 1.00 0.00 C ATOM 559 O THR A 38 10.300 -9.735 2.273 1.00 0.00 O ATOM 560 CB THR A 38 9.319 -7.940 4.088 1.00 0.00 C ATOM 561 OG1 THR A 38 7.991 -8.347 3.816 1.00 0.00 O ATOM 562 CG2 THR A 38 9.266 -6.917 5.203 1.00 0.00 C ATOM 0 H THR A 38 8.078 -7.088 2.037 1.00 0.00 H new ATOM 0 HA THR A 38 10.775 -6.710 3.101 1.00 0.00 H new ATOM 0 HB THR A 38 9.931 -8.781 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.608 -8.768 4.614 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.774 -7.352 6.073 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.279 -6.618 5.471 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.706 -6.043 4.869 1.00 0.00 H new ATOM 570 N ALA A 39 11.559 -8.237 1.162 1.00 0.00 N ATOM 571 CA ALA A 39 12.248 -9.242 0.361 1.00 0.00 C ATOM 572 C ALA A 39 13.043 -10.208 1.235 1.00 0.00 C ATOM 573 O ALA A 39 13.429 -11.288 0.789 1.00 0.00 O ATOM 574 CB ALA A 39 13.161 -8.572 -0.654 1.00 0.00 C ATOM 0 H ALA A 39 11.848 -7.277 0.973 1.00 0.00 H new ATOM 0 HA ALA A 39 11.492 -9.821 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.669 -9.334 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.569 -7.937 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.901 -7.964 -0.133 1.00 0.00 H new ATOM 580 N MET A 40 13.283 -9.816 2.481 1.00 0.00 N ATOM 581 CA MET A 40 14.030 -10.651 3.413 1.00 0.00 C ATOM 582 C MET A 40 13.114 -11.670 4.084 1.00 0.00 C ATOM 583 O MET A 40 13.478 -12.834 4.250 1.00 0.00 O ATOM 584 CB MET A 40 14.712 -9.785 4.474 1.00 0.00 C ATOM 585 CG MET A 40 16.104 -9.321 4.077 1.00 0.00 C ATOM 586 SD MET A 40 17.143 -8.944 5.503 1.00 0.00 S ATOM 587 CE MET A 40 16.211 -7.612 6.256 1.00 0.00 C ATOM 0 H MET A 40 12.971 -8.926 2.869 1.00 0.00 H new ATOM 0 HA MET A 40 14.792 -11.189 2.849 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.090 -8.912 4.673 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.778 -10.349 5.404 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.583 -10.095 3.477 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.022 -8.435 3.448 1.00 0.00 H new ATOM 0 HE1 MET A 40 16.777 -7.198 7.090 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.030 -6.831 5.517 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.257 -7.995 6.619 1.00 0.00 H new ATOM 597 N ASN A 41 11.921 -11.223 4.466 1.00 0.00 N ATOM 598 CA ASN A 41 10.951 -12.096 5.115 1.00 0.00 C ATOM 599 C ASN A 41 9.522 -11.652 4.802 1.00 0.00 C ATOM 600 O ASN A 41 8.831 -11.103 5.658 1.00 0.00 O ATOM 601 CB ASN A 41 11.175 -12.105 6.629 1.00 0.00 C ATOM 602 CG ASN A 41 12.361 -12.959 7.031 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.495 -14.101 6.593 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.229 -12.409 7.873 1.00 0.00 N ATOM 0 H ASN A 41 11.604 -10.262 4.337 1.00 0.00 H new ATOM 0 HA ASN A 41 11.091 -13.105 4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.331 -11.084 6.977 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.278 -12.477 7.124 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.045 -12.937 8.181 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.079 -11.459 8.211 1.00 0.00 H new ATOM 611 N PRO A 42 9.061 -11.888 3.561 1.00 0.00 N ATOM 612 CA PRO A 42 7.712 -11.509 3.136 1.00 0.00 C ATOM 613 C PRO A 42 6.649 -12.473 3.654 1.00 0.00 C ATOM 614 O PRO A 42 6.919 -13.653 3.873 1.00 0.00 O ATOM 615 CB PRO A 42 7.799 -11.578 1.613 1.00 0.00 C ATOM 616 CG PRO A 42 8.828 -12.622 1.344 1.00 0.00 C ATOM 617 CD PRO A 42 9.821 -12.539 2.474 1.00 0.00 C ATOM 0 HA PRO A 42 7.418 -10.532 3.520 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.838 -11.845 1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.088 -10.617 1.188 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.374 -13.612 1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.316 -12.449 0.385 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.175 -13.527 2.769 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.698 -11.956 2.194 1.00 0.00 H new ATOM 625 N CYS A 43 5.437 -11.960 3.845 1.00 0.00 N ATOM 626 CA CYS A 43 4.336 -12.748 4.328 1.00 0.00 C ATOM 627 C CYS A 43 3.686 -13.523 3.194 1.00 0.00 C ATOM 628 O CYS A 43 4.316 -14.368 2.556 1.00 0.00 O ATOM 629 CB CYS A 43 3.332 -11.813 4.986 1.00 0.00 C ATOM 630 SG CYS A 43 4.050 -10.700 6.237 1.00 0.00 S ATOM 0 H CYS A 43 5.203 -10.984 3.665 1.00 0.00 H new ATOM 0 HA CYS A 43 4.695 -13.477 5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.854 -11.211 4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.550 -12.411 5.455 1.00 0.00 H new ATOM 635 N SER A 44 2.426 -13.228 2.958 1.00 0.00 N ATOM 636 CA SER A 44 1.665 -13.884 1.911 1.00 0.00 C ATOM 637 C SER A 44 1.940 -13.246 0.554 1.00 0.00 C ATOM 638 O SER A 44 1.988 -12.022 0.430 1.00 0.00 O ATOM 639 CB SER A 44 0.170 -13.830 2.224 1.00 0.00 C ATOM 640 OG SER A 44 -0.471 -15.043 1.869 1.00 0.00 O ATOM 0 H SER A 44 1.900 -12.530 3.483 1.00 0.00 H new ATOM 0 HA SER A 44 1.980 -14.927 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.025 -13.636 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.288 -13.002 1.683 1.00 0.00 H new ATOM 0 HG SER A 44 -1.426 -14.983 2.081 1.00 0.00 H new