USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 490 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 14 TYR OH : rot -4:sc= 0.126 USER MOD Set 1.2: A 42 ASN : amide:sc= 0.123 K(o=0.25,f=-0.25) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -165:sc= -0.146 (180deg=-0.454) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc=-0.00688 (180deg=-0.13) USER MOD Single : A 8 HIS : no HD1:sc= -0.166 K(o=-0.17,f=-0.82) USER MOD Single : A 13 TYR OH : rot -3:sc= 0.664 USER MOD Single : A 15 HIS : no HE2:sc= 0.208 K(o=0.21,f=-0.72) USER MOD Single : A 16 GLN : amide:sc= 0.481 K(o=0.48,f=-5.7!) USER MOD Single : A 18 THR OG1 : rot -81:sc= 0.711 USER MOD Single : A 23 ASN : amide:sc= -0.864 K(o=-0.86,f=0) USER MOD Single : A 27 THR OG1 : rot 54:sc= 0.089 USER MOD Single : A 28 ASN : amide:sc= -0.28 K(o=-0.28,f=-8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -119:sc= -1.99! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0294 USER MOD Single : A 40 MET CE :methyl 176:sc=-0.00372 (180deg=-0.00824) USER MOD Single : A 43 ASN : amide:sc= 0.474 X(o=0.47,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -170:sc=-0.00922 (180deg=-0.138) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.417 USER MOD Single : A 54 LYS NZ :NH3+ -127:sc= 0.804 (180deg=-0.0149) USER MOD Single : A 56 ASN : amide:sc= -0.673 K(o=-0.67,f=-0.003) USER MOD Single : A 58 LYS NZ :NH3+ 170:sc= 0.902 (180deg=0.82) USER MOD Single : A 63 HIS : no HE2:sc= 0.295 K(o=0.3,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.532 4.526 0.693 1.00 0.00 N ATOM 2 CA MET A 1 8.319 5.997 0.685 1.00 0.00 C ATOM 3 C MET A 1 8.354 6.552 -0.757 1.00 0.00 C ATOM 4 O MET A 1 7.947 7.697 -1.004 1.00 0.00 O ATOM 5 CB MET A 1 9.387 6.684 1.579 1.00 0.00 C ATOM 6 CG MET A 1 9.316 6.278 3.061 1.00 0.00 C ATOM 7 SD MET A 1 10.620 7.029 4.060 1.00 0.00 S ATOM 8 CE MET A 1 10.240 6.397 5.694 1.00 0.00 C ATOM 0 H1 MET A 1 8.256 4.140 1.619 1.00 0.00 H new ATOM 0 H2 MET A 1 7.953 4.087 -0.051 1.00 0.00 H new ATOM 0 H3 MET A 1 9.536 4.320 0.517 1.00 0.00 H new ATOM 0 HA MET A 1 7.332 6.215 1.092 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.378 6.443 1.194 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.269 7.765 1.503 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.345 6.565 3.465 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.385 5.193 3.139 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.966 6.781 6.411 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.239 6.717 5.984 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.283 5.308 5.682 1.00 0.00 H new ATOM 18 N LYS A 2 8.825 5.717 -1.707 1.00 0.00 N ATOM 19 CA LYS A 2 8.942 6.079 -3.131 1.00 0.00 C ATOM 20 C LYS A 2 7.565 6.024 -3.842 1.00 0.00 C ATOM 21 O LYS A 2 7.466 6.406 -4.998 1.00 0.00 O ATOM 22 CB LYS A 2 9.976 5.144 -3.827 1.00 0.00 C ATOM 23 CG LYS A 2 10.339 5.519 -5.294 1.00 0.00 C ATOM 24 CD LYS A 2 11.311 4.507 -5.951 1.00 0.00 C ATOM 25 CE LYS A 2 10.745 3.081 -5.988 1.00 0.00 C ATOM 26 NZ LYS A 2 11.756 2.094 -6.451 1.00 0.00 N ATOM 0 H LYS A 2 9.136 4.767 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 2 9.296 7.107 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.891 5.139 -3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.584 4.127 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.426 5.575 -5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.790 6.511 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.534 4.831 -6.967 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.253 4.506 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.396 2.803 -4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.879 3.051 -6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.334 1.144 -6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.071 2.344 -7.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.571 2.103 -5.805 1.00 0.00 H new ATOM 40 N ARG A 3 6.506 5.544 -3.152 1.00 0.00 N ATOM 41 CA ARG A 3 5.117 5.616 -3.671 1.00 0.00 C ATOM 42 C ARG A 3 4.719 7.096 -3.823 1.00 0.00 C ATOM 43 O ARG A 3 4.167 7.501 -4.852 1.00 0.00 O ATOM 44 CB ARG A 3 4.142 4.860 -2.711 1.00 0.00 C ATOM 45 CG ARG A 3 2.671 4.639 -3.184 1.00 0.00 C ATOM 46 CD ARG A 3 1.778 5.898 -3.149 1.00 0.00 C ATOM 47 NE ARG A 3 1.892 6.634 -1.875 1.00 0.00 N ATOM 48 CZ ARG A 3 0.970 7.472 -1.381 1.00 0.00 C ATOM 49 NH1 ARG A 3 -0.244 7.554 -1.917 1.00 0.00 N ATOM 50 NH2 ARG A 3 1.249 8.196 -0.315 1.00 0.00 N ATOM 0 H ARG A 3 6.584 5.103 -2.236 1.00 0.00 H new ATOM 0 HA ARG A 3 5.057 5.133 -4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.575 3.882 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.111 5.407 -1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.687 4.252 -4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.216 3.871 -2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.052 6.558 -3.972 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.739 5.608 -3.306 1.00 0.00 H new ATOM 0 HE ARG A 3 2.740 6.494 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.488 6.973 -2.719 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -0.932 8.198 -1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.163 8.117 0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.551 8.835 0.065 1.00 0.00 H new ATOM 64 N ALA A 4 5.013 7.886 -2.772 1.00 0.00 N ATOM 65 CA ALA A 4 4.741 9.326 -2.741 1.00 0.00 C ATOM 66 C ALA A 4 5.610 10.049 -3.776 1.00 0.00 C ATOM 67 O ALA A 4 5.115 10.894 -4.508 1.00 0.00 O ATOM 68 CB ALA A 4 4.982 9.885 -1.328 1.00 0.00 C ATOM 0 H ALA A 4 5.448 7.536 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 4 3.695 9.496 -2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.776 10.955 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.322 9.383 -0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.019 9.713 -1.041 1.00 0.00 H new ATOM 74 N ALA A 5 6.903 9.661 -3.840 1.00 0.00 N ATOM 75 CA ALA A 5 7.891 10.245 -4.777 1.00 0.00 C ATOM 76 C ALA A 5 7.535 9.943 -6.246 1.00 0.00 C ATOM 77 O ALA A 5 7.740 10.781 -7.117 1.00 0.00 O ATOM 78 CB ALA A 5 9.297 9.722 -4.451 1.00 0.00 C ATOM 0 H ALA A 5 7.293 8.932 -3.242 1.00 0.00 H new ATOM 0 HA ALA A 5 7.870 11.328 -4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.017 10.157 -5.145 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.562 10.001 -3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.312 8.636 -4.545 1.00 0.00 H new ATOM 84 N ALA A 6 6.987 8.740 -6.482 1.00 0.00 N ATOM 85 CA ALA A 6 6.536 8.283 -7.811 1.00 0.00 C ATOM 86 C ALA A 6 5.308 9.077 -8.239 1.00 0.00 C ATOM 87 O ALA A 6 5.242 9.544 -9.365 1.00 0.00 O ATOM 88 CB ALA A 6 6.214 6.783 -7.790 1.00 0.00 C ATOM 0 H ALA A 6 6.842 8.047 -5.748 1.00 0.00 H new ATOM 0 HA ALA A 6 7.340 8.449 -8.528 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.884 6.468 -8.780 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.106 6.223 -7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.423 6.591 -7.065 1.00 0.00 H new ATOM 94 N LYS A 7 4.364 9.228 -7.294 1.00 0.00 N ATOM 95 CA LYS A 7 3.136 10.023 -7.475 1.00 0.00 C ATOM 96 C LYS A 7 3.475 11.493 -7.770 1.00 0.00 C ATOM 97 O LYS A 7 2.810 12.152 -8.576 1.00 0.00 O ATOM 98 CB LYS A 7 2.263 9.904 -6.201 1.00 0.00 C ATOM 99 CG LYS A 7 0.954 10.731 -6.223 1.00 0.00 C ATOM 100 CD LYS A 7 0.048 10.476 -4.995 1.00 0.00 C ATOM 101 CE LYS A 7 -0.456 9.025 -4.917 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.166 8.602 -6.157 1.00 0.00 N ATOM 0 H LYS A 7 4.433 8.797 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 7 2.580 9.637 -8.330 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.009 8.855 -6.050 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.857 10.215 -5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.203 11.791 -6.268 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.399 10.495 -7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.601 10.713 -4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.807 11.151 -5.034 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.389 8.359 -4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.127 8.922 -4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.603 7.670 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.904 9.297 -6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.487 8.543 -6.943 1.00 0.00 H new ATOM 116 N HIS A 8 4.531 11.978 -7.100 1.00 0.00 N ATOM 117 CA HIS A 8 5.039 13.345 -7.267 1.00 0.00 C ATOM 118 C HIS A 8 5.699 13.519 -8.638 1.00 0.00 C ATOM 119 O HIS A 8 5.533 14.557 -9.251 1.00 0.00 O ATOM 120 CB HIS A 8 6.030 13.718 -6.131 1.00 0.00 C ATOM 121 CG HIS A 8 5.392 13.954 -4.787 1.00 0.00 C ATOM 122 ND1 HIS A 8 5.909 13.455 -3.614 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.283 14.646 -4.433 1.00 0.00 C ATOM 124 CE1 HIS A 8 5.148 13.824 -2.607 1.00 0.00 C ATOM 125 NE2 HIS A 8 4.158 14.554 -3.075 1.00 0.00 N ATOM 0 H HIS A 8 5.059 11.428 -6.423 1.00 0.00 H new ATOM 0 HA HIS A 8 4.189 14.024 -7.208 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.765 12.919 -6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.573 14.617 -6.423 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.619 15.174 -5.101 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.309 13.570 -1.570 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.419 14.981 -2.516 1.00 0.00 H new ATOM 134 N LEU A 9 6.438 12.491 -9.100 1.00 0.00 N ATOM 135 CA LEU A 9 7.135 12.511 -10.411 1.00 0.00 C ATOM 136 C LEU A 9 6.121 12.464 -11.572 1.00 0.00 C ATOM 137 O LEU A 9 6.285 13.165 -12.570 1.00 0.00 O ATOM 138 CB LEU A 9 8.189 11.352 -10.513 1.00 0.00 C ATOM 139 CG LEU A 9 9.683 11.764 -10.322 1.00 0.00 C ATOM 140 CD1 LEU A 9 10.133 12.711 -11.448 1.00 0.00 C ATOM 141 CD2 LEU A 9 9.927 12.387 -8.936 1.00 0.00 C ATOM 0 H LEU A 9 6.571 11.624 -8.580 1.00 0.00 H new ATOM 0 HA LEU A 9 7.682 13.450 -10.489 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.943 10.598 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.086 10.879 -11.490 1.00 0.00 H new ATOM 0 HG LEU A 9 10.288 10.859 -10.377 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.177 12.986 -11.297 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.026 12.209 -12.410 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.516 13.609 -11.437 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.978 12.661 -8.840 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.308 13.277 -8.823 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.668 11.665 -8.162 1.00 0.00 H new ATOM 153 N ILE A 10 5.079 11.636 -11.411 1.00 0.00 N ATOM 154 CA ILE A 10 3.944 11.560 -12.349 1.00 0.00 C ATOM 155 C ILE A 10 3.241 12.929 -12.411 1.00 0.00 C ATOM 156 O ILE A 10 2.860 13.392 -13.491 1.00 0.00 O ATOM 157 CB ILE A 10 2.925 10.435 -11.910 1.00 0.00 C ATOM 158 CG1 ILE A 10 3.600 9.027 -12.003 1.00 0.00 C ATOM 159 CG2 ILE A 10 1.609 10.480 -12.737 1.00 0.00 C ATOM 160 CD1 ILE A 10 2.792 7.880 -11.418 1.00 0.00 C ATOM 0 H ILE A 10 4.997 10.995 -10.622 1.00 0.00 H new ATOM 0 HA ILE A 10 4.320 11.301 -13.339 1.00 0.00 H new ATOM 0 HB ILE A 10 2.650 10.625 -10.872 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.804 8.809 -13.051 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.562 9.069 -11.493 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.940 9.688 -12.400 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.126 11.447 -12.599 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.838 10.336 -13.793 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.347 6.949 -11.532 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.609 8.066 -10.360 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.839 7.801 -11.942 1.00 0.00 H new ATOM 172 N GLU A 11 3.103 13.563 -11.226 1.00 0.00 N ATOM 173 CA GLU A 11 2.540 14.914 -11.075 1.00 0.00 C ATOM 174 C GLU A 11 3.449 15.941 -11.774 1.00 0.00 C ATOM 175 O GLU A 11 2.945 16.828 -12.427 1.00 0.00 O ATOM 176 CB GLU A 11 2.349 15.245 -9.557 1.00 0.00 C ATOM 177 CG GLU A 11 1.579 16.559 -9.190 1.00 0.00 C ATOM 178 CD GLU A 11 2.376 17.872 -9.376 1.00 0.00 C ATOM 179 OE1 GLU A 11 3.512 17.946 -8.896 1.00 0.00 O ATOM 180 OE2 GLU A 11 1.882 18.820 -10.026 1.00 0.00 O ATOM 0 H GLU A 11 3.384 13.143 -10.340 1.00 0.00 H new ATOM 0 HA GLU A 11 1.560 14.960 -11.550 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.825 14.409 -9.095 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.336 15.295 -9.098 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.677 16.613 -9.799 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.258 16.493 -8.150 1.00 0.00 H new ATOM 187 N ARG A 12 4.787 15.784 -11.647 1.00 0.00 N ATOM 188 CA ARG A 12 5.778 16.737 -12.206 1.00 0.00 C ATOM 189 C ARG A 12 5.729 16.766 -13.739 1.00 0.00 C ATOM 190 O ARG A 12 5.738 17.840 -14.343 1.00 0.00 O ATOM 191 CB ARG A 12 7.219 16.390 -11.721 1.00 0.00 C ATOM 192 CG ARG A 12 7.533 16.683 -10.235 1.00 0.00 C ATOM 193 CD ARG A 12 7.526 18.181 -9.875 1.00 0.00 C ATOM 194 NE ARG A 12 6.178 18.780 -9.849 1.00 0.00 N ATOM 195 CZ ARG A 12 5.912 20.092 -9.736 1.00 0.00 C ATOM 196 NH1 ARG A 12 6.891 20.995 -9.663 1.00 0.00 N ATOM 197 NH2 ARG A 12 4.649 20.496 -9.690 1.00 0.00 N ATOM 0 H ARG A 12 5.210 14.996 -11.156 1.00 0.00 H new ATOM 0 HA ARG A 12 5.515 17.729 -11.840 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.396 15.330 -11.905 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.929 16.943 -12.336 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.803 16.167 -9.612 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.511 16.266 -9.992 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.991 18.313 -8.898 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.140 18.721 -10.596 1.00 0.00 H new ATOM 0 HE ARG A 12 5.383 18.146 -9.923 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.865 20.694 -9.693 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.665 21.986 -9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.893 19.813 -9.740 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.434 21.489 -9.604 1.00 0.00 H new ATOM 211 N TYR A 13 5.694 15.569 -14.348 1.00 0.00 N ATOM 212 CA TYR A 13 5.629 15.422 -15.811 1.00 0.00 C ATOM 213 C TYR A 13 4.241 15.829 -16.343 1.00 0.00 C ATOM 214 O TYR A 13 4.150 16.442 -17.393 1.00 0.00 O ATOM 215 CB TYR A 13 6.002 13.982 -16.250 1.00 0.00 C ATOM 216 CG TYR A 13 7.498 13.638 -16.098 1.00 0.00 C ATOM 217 CD1 TYR A 13 8.456 14.194 -16.956 1.00 0.00 C ATOM 218 CD2 TYR A 13 7.951 12.757 -15.117 1.00 0.00 C ATOM 219 CE1 TYR A 13 9.800 13.874 -16.837 1.00 0.00 C ATOM 220 CE2 TYR A 13 9.287 12.438 -14.999 1.00 0.00 C ATOM 221 CZ TYR A 13 10.209 12.995 -15.857 1.00 0.00 C ATOM 222 OH TYR A 13 11.541 12.663 -15.740 1.00 0.00 O ATOM 0 H TYR A 13 5.710 14.682 -13.844 1.00 0.00 H new ATOM 0 HA TYR A 13 6.365 16.097 -16.248 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.417 13.273 -15.664 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.715 13.847 -17.293 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.142 14.885 -17.724 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.240 12.315 -14.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.523 14.312 -17.509 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.611 11.750 -14.232 1.00 0.00 H new ATOM 0 HH TYR A 13 12.050 13.097 -16.456 1.00 0.00 H new ATOM 232 N TYR A 14 3.170 15.508 -15.595 1.00 0.00 N ATOM 233 CA TYR A 14 1.785 15.898 -15.977 1.00 0.00 C ATOM 234 C TYR A 14 1.615 17.430 -15.913 1.00 0.00 C ATOM 235 O TYR A 14 0.995 18.035 -16.794 1.00 0.00 O ATOM 236 CB TYR A 14 0.738 15.183 -15.077 1.00 0.00 C ATOM 237 CG TYR A 14 -0.722 15.480 -15.468 1.00 0.00 C ATOM 238 CD1 TYR A 14 -1.289 14.925 -16.619 1.00 0.00 C ATOM 239 CD2 TYR A 14 -1.513 16.346 -14.709 1.00 0.00 C ATOM 240 CE1 TYR A 14 -2.587 15.220 -16.984 1.00 0.00 C ATOM 241 CE2 TYR A 14 -2.800 16.644 -15.074 1.00 0.00 C ATOM 242 CZ TYR A 14 -3.336 16.080 -16.213 1.00 0.00 C ATOM 243 OH TYR A 14 -4.619 16.387 -16.594 1.00 0.00 O ATOM 0 H TYR A 14 3.228 14.981 -14.724 1.00 0.00 H new ATOM 0 HA TYR A 14 1.613 15.580 -17.005 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.906 14.107 -15.125 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.896 15.485 -14.042 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.703 14.256 -17.231 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.101 16.790 -13.815 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.014 14.777 -17.872 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.392 17.318 -14.472 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.813 15.966 -17.457 1.00 0.00 H new ATOM 253 N HIS A 15 2.216 18.025 -14.877 1.00 0.00 N ATOM 254 CA HIS A 15 2.236 19.483 -14.634 1.00 0.00 C ATOM 255 C HIS A 15 3.015 20.172 -15.763 1.00 0.00 C ATOM 256 O HIS A 15 2.682 21.276 -16.188 1.00 0.00 O ATOM 257 CB HIS A 15 2.917 19.745 -13.258 1.00 0.00 C ATOM 258 CG HIS A 15 2.803 21.139 -12.693 1.00 0.00 C ATOM 259 ND1 HIS A 15 2.111 21.404 -11.531 1.00 0.00 N ATOM 260 CD2 HIS A 15 3.339 22.323 -13.079 1.00 0.00 C ATOM 261 CE1 HIS A 15 2.236 22.674 -11.230 1.00 0.00 C ATOM 262 NE2 HIS A 15 2.972 23.259 -12.148 1.00 0.00 N ATOM 0 H HIS A 15 2.717 17.497 -14.162 1.00 0.00 H new ATOM 0 HA HIS A 15 1.223 19.885 -14.616 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.494 19.050 -12.533 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.976 19.503 -13.352 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.584 20.719 -10.990 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.943 22.496 -13.957 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.804 23.160 -10.368 1.00 0.00 H new ATOM 271 N GLN A 16 4.073 19.478 -16.219 1.00 0.00 N ATOM 272 CA GLN A 16 4.934 19.917 -17.316 1.00 0.00 C ATOM 273 C GLN A 16 4.152 19.940 -18.651 1.00 0.00 C ATOM 274 O GLN A 16 4.252 20.911 -19.398 1.00 0.00 O ATOM 275 CB GLN A 16 6.167 18.976 -17.393 1.00 0.00 C ATOM 276 CG GLN A 16 7.179 19.293 -18.497 1.00 0.00 C ATOM 277 CD GLN A 16 8.313 18.266 -18.584 1.00 0.00 C ATOM 278 OE1 GLN A 16 9.362 18.428 -17.978 1.00 0.00 O ATOM 279 NE2 GLN A 16 8.088 17.187 -19.307 1.00 0.00 N ATOM 0 H GLN A 16 4.353 18.580 -15.824 1.00 0.00 H new ATOM 0 HA GLN A 16 5.277 20.935 -17.131 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.683 19.005 -16.434 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.813 17.955 -17.533 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.661 19.336 -19.455 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.604 20.281 -18.320 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.202 17.080 -19.802 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.799 16.459 -19.372 1.00 0.00 H new ATOM 288 N LEU A 17 3.356 18.880 -18.919 1.00 0.00 N ATOM 289 CA LEU A 17 2.552 18.765 -20.166 1.00 0.00 C ATOM 290 C LEU A 17 1.402 19.794 -20.210 1.00 0.00 C ATOM 291 O LEU A 17 1.089 20.317 -21.277 1.00 0.00 O ATOM 292 CB LEU A 17 1.964 17.322 -20.362 1.00 0.00 C ATOM 293 CG LEU A 17 2.832 16.292 -21.157 1.00 0.00 C ATOM 294 CD1 LEU A 17 3.267 16.848 -22.529 1.00 0.00 C ATOM 295 CD2 LEU A 17 4.037 15.793 -20.346 1.00 0.00 C ATOM 0 H LEU A 17 3.250 18.086 -18.287 1.00 0.00 H new ATOM 0 HA LEU A 17 3.243 18.974 -20.983 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.764 16.903 -19.376 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.004 17.416 -20.869 1.00 0.00 H new ATOM 0 HG LEU A 17 2.194 15.427 -21.340 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.868 16.102 -23.050 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.384 17.082 -23.123 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.857 17.753 -22.384 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.607 15.081 -20.942 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.674 16.638 -20.083 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.687 15.306 -19.436 1.00 0.00 H new ATOM 307 N THR A 18 0.753 20.033 -19.060 1.00 0.00 N ATOM 308 CA THR A 18 -0.460 20.868 -18.992 1.00 0.00 C ATOM 309 C THR A 18 -0.114 22.364 -18.867 1.00 0.00 C ATOM 310 O THR A 18 -0.511 23.185 -19.704 1.00 0.00 O ATOM 311 CB THR A 18 -1.365 20.409 -17.797 1.00 0.00 C ATOM 312 OG1 THR A 18 -0.605 20.425 -16.572 1.00 0.00 O ATOM 313 CG2 THR A 18 -1.948 18.995 -18.028 1.00 0.00 C ATOM 0 H THR A 18 1.049 19.658 -18.159 1.00 0.00 H new ATOM 0 HA THR A 18 -1.010 20.737 -19.924 1.00 0.00 H new ATOM 0 HB THR A 18 -2.198 21.108 -17.726 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.065 19.610 -16.512 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.569 18.714 -17.177 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.553 18.994 -18.935 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.133 18.279 -18.135 1.00 0.00 H new ATOM 321 N GLU A 19 0.635 22.696 -17.813 1.00 0.00 N ATOM 322 CA GLU A 19 0.987 24.079 -17.469 1.00 0.00 C ATOM 323 C GLU A 19 2.317 24.473 -18.121 1.00 0.00 C ATOM 324 O GLU A 19 2.357 25.370 -18.962 1.00 0.00 O ATOM 325 CB GLU A 19 1.050 24.203 -15.925 1.00 0.00 C ATOM 326 CG GLU A 19 -0.287 23.874 -15.219 1.00 0.00 C ATOM 327 CD GLU A 19 -0.160 23.688 -13.698 1.00 0.00 C ATOM 328 OE1 GLU A 19 0.143 24.669 -12.988 1.00 0.00 O ATOM 329 OE2 GLU A 19 -0.361 22.559 -13.200 1.00 0.00 O ATOM 0 H GLU A 19 1.019 22.007 -17.167 1.00 0.00 H new ATOM 0 HA GLU A 19 0.230 24.764 -17.850 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.824 23.535 -15.547 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.349 25.218 -15.663 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.999 24.675 -15.419 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.701 22.964 -15.653 1.00 0.00 H new ATOM 336 N GLY A 20 3.395 23.762 -17.755 1.00 0.00 N ATOM 337 CA GLY A 20 4.745 24.054 -18.245 1.00 0.00 C ATOM 338 C GLY A 20 5.623 24.638 -17.139 1.00 0.00 C ATOM 339 O GLY A 20 5.914 23.943 -16.160 1.00 0.00 O ATOM 0 H GLY A 20 3.352 22.971 -17.112 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.200 23.141 -18.630 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.688 24.757 -19.076 1.00 0.00 H new ATOM 343 N CYS A 21 6.043 25.911 -17.301 1.00 0.00 N ATOM 344 CA CYS A 21 6.862 26.634 -16.292 1.00 0.00 C ATOM 345 C CYS A 21 6.778 28.171 -16.443 1.00 0.00 C ATOM 346 O CYS A 21 7.434 28.902 -15.692 1.00 0.00 O ATOM 347 CB CYS A 21 8.337 26.188 -16.398 1.00 0.00 C ATOM 348 SG CYS A 21 9.068 26.440 -18.045 1.00 0.00 S ATOM 0 H CYS A 21 5.828 26.468 -18.128 1.00 0.00 H new ATOM 0 HA CYS A 21 6.456 26.380 -15.313 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.926 26.736 -15.662 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.406 25.132 -16.138 1.00 0.00 H new ATOM 353 N GLY A 22 5.987 28.654 -17.417 1.00 0.00 N ATOM 354 CA GLY A 22 5.831 30.090 -17.676 1.00 0.00 C ATOM 355 C GLY A 22 6.881 30.657 -18.629 1.00 0.00 C ATOM 356 O GLY A 22 6.541 31.300 -19.626 1.00 0.00 O ATOM 0 H GLY A 22 5.442 28.061 -18.042 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.840 30.270 -18.092 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.882 30.629 -16.730 1.00 0.00 H new ATOM 360 N ASN A 23 8.164 30.395 -18.310 1.00 0.00 N ATOM 361 CA ASN A 23 9.331 30.958 -19.027 1.00 0.00 C ATOM 362 C ASN A 23 9.339 30.556 -20.514 1.00 0.00 C ATOM 363 O ASN A 23 9.560 29.384 -20.847 1.00 0.00 O ATOM 364 CB ASN A 23 10.646 30.498 -18.347 1.00 0.00 C ATOM 365 CG ASN A 23 11.880 31.298 -18.785 1.00 0.00 C ATOM 366 OD1 ASN A 23 12.228 32.312 -18.179 1.00 0.00 O ATOM 367 ND2 ASN A 23 12.560 30.833 -19.818 1.00 0.00 N ATOM 0 H ASN A 23 8.425 29.780 -17.539 1.00 0.00 H new ATOM 0 HA ASN A 23 9.255 32.044 -18.978 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.534 30.582 -17.266 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.810 29.444 -18.569 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.400 31.317 -20.135 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.245 29.990 -20.298 1.00 0.00 H new ATOM 374 N GLU A 24 9.090 31.554 -21.380 1.00 0.00 N ATOM 375 CA GLU A 24 9.076 31.416 -22.855 1.00 0.00 C ATOM 376 C GLU A 24 10.368 30.756 -23.410 1.00 0.00 C ATOM 377 O GLU A 24 10.294 29.944 -24.339 1.00 0.00 O ATOM 378 CB GLU A 24 8.803 32.808 -23.552 1.00 0.00 C ATOM 379 CG GLU A 24 9.260 34.073 -22.782 1.00 0.00 C ATOM 380 CD GLU A 24 10.762 34.112 -22.435 1.00 0.00 C ATOM 381 OE1 GLU A 24 11.571 34.478 -23.304 1.00 0.00 O ATOM 382 OE2 GLU A 24 11.136 33.761 -21.291 1.00 0.00 O ATOM 0 H GLU A 24 8.887 32.504 -21.070 1.00 0.00 H new ATOM 0 HA GLU A 24 8.255 30.742 -23.097 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.296 32.804 -24.524 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.732 32.891 -23.738 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.016 34.952 -23.379 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.686 34.146 -21.858 1.00 0.00 H new ATOM 389 N ALA A 25 11.539 31.103 -22.829 1.00 0.00 N ATOM 390 CA ALA A 25 12.846 30.554 -23.250 1.00 0.00 C ATOM 391 C ALA A 25 13.081 29.183 -22.579 1.00 0.00 C ATOM 392 O ALA A 25 13.900 29.038 -21.654 1.00 0.00 O ATOM 393 CB ALA A 25 13.966 31.561 -22.936 1.00 0.00 C ATOM 0 H ALA A 25 11.604 31.768 -22.059 1.00 0.00 H new ATOM 0 HA ALA A 25 12.850 30.393 -24.328 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.925 31.148 -23.249 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.779 32.492 -23.472 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.989 31.758 -21.864 1.00 0.00 H new ATOM 399 N CYS A 26 12.276 28.209 -23.011 1.00 0.00 N ATOM 400 CA CYS A 26 12.315 26.831 -22.518 1.00 0.00 C ATOM 401 C CYS A 26 12.285 25.872 -23.721 1.00 0.00 C ATOM 402 O CYS A 26 11.255 25.738 -24.393 1.00 0.00 O ATOM 403 CB CYS A 26 11.115 26.575 -21.574 1.00 0.00 C ATOM 404 SG CYS A 26 10.965 24.848 -21.026 1.00 0.00 S ATOM 0 H CYS A 26 11.565 28.360 -23.727 1.00 0.00 H new ATOM 0 HA CYS A 26 13.230 26.661 -21.951 1.00 0.00 H new ATOM 0 HB2 CYS A 26 11.211 27.217 -20.698 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.196 26.866 -22.083 1.00 0.00 H new ATOM 409 N THR A 27 13.437 25.236 -24.003 1.00 0.00 N ATOM 410 CA THR A 27 13.602 24.297 -25.120 1.00 0.00 C ATOM 411 C THR A 27 13.335 22.864 -24.626 1.00 0.00 C ATOM 412 O THR A 27 14.245 22.039 -24.468 1.00 0.00 O ATOM 413 CB THR A 27 15.024 24.436 -25.766 1.00 0.00 C ATOM 414 OG1 THR A 27 16.035 24.344 -24.752 1.00 0.00 O ATOM 415 CG2 THR A 27 15.178 25.761 -26.543 1.00 0.00 C ATOM 0 H THR A 27 14.287 25.363 -23.454 1.00 0.00 H new ATOM 0 HA THR A 27 12.878 24.534 -25.900 1.00 0.00 H new ATOM 0 HB THR A 27 15.143 23.619 -26.478 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.913 23.516 -24.242 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.178 25.816 -26.974 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.436 25.803 -27.340 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.029 26.600 -25.864 1.00 0.00 H new ATOM 423 N ASN A 28 12.056 22.613 -24.338 1.00 0.00 N ATOM 424 CA ASN A 28 11.562 21.312 -23.879 1.00 0.00 C ATOM 425 C ASN A 28 10.191 21.051 -24.547 1.00 0.00 C ATOM 426 O ASN A 28 9.192 21.682 -24.194 1.00 0.00 O ATOM 427 CB ASN A 28 11.469 21.305 -22.317 1.00 0.00 C ATOM 428 CG ASN A 28 11.123 19.932 -21.696 1.00 0.00 C ATOM 429 OD1 ASN A 28 10.512 19.079 -22.318 1.00 0.00 O ATOM 430 ND2 ASN A 28 11.501 19.717 -20.448 1.00 0.00 N ATOM 0 H ASN A 28 11.323 23.318 -24.418 1.00 0.00 H new ATOM 0 HA ASN A 28 12.244 20.511 -24.163 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.421 21.644 -21.909 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.714 22.029 -22.008 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.282 18.830 -19.995 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.011 20.438 -19.938 1.00 0.00 H new ATOM 437 N GLU A 29 10.185 20.126 -25.530 1.00 0.00 N ATOM 438 CA GLU A 29 8.980 19.724 -26.303 1.00 0.00 C ATOM 439 C GLU A 29 7.904 19.072 -25.418 1.00 0.00 C ATOM 440 O GLU A 29 6.720 19.060 -25.777 1.00 0.00 O ATOM 441 CB GLU A 29 9.361 18.771 -27.487 1.00 0.00 C ATOM 442 CG GLU A 29 9.993 17.411 -27.102 1.00 0.00 C ATOM 443 CD GLU A 29 11.488 17.480 -26.711 1.00 0.00 C ATOM 444 OE1 GLU A 29 11.801 17.695 -25.523 1.00 0.00 O ATOM 445 OE2 GLU A 29 12.351 17.336 -27.607 1.00 0.00 O ATOM 0 H GLU A 29 11.027 19.627 -25.817 1.00 0.00 H new ATOM 0 HA GLU A 29 8.554 20.640 -26.712 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.462 18.576 -28.071 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.057 19.298 -28.139 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.433 16.989 -26.268 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.882 16.724 -27.941 1.00 0.00 H new ATOM 452 N PHE A 30 8.333 18.533 -24.268 1.00 0.00 N ATOM 453 CA PHE A 30 7.449 17.877 -23.291 1.00 0.00 C ATOM 454 C PHE A 30 6.829 18.897 -22.295 1.00 0.00 C ATOM 455 O PHE A 30 6.016 18.521 -21.440 1.00 0.00 O ATOM 456 CB PHE A 30 8.263 16.806 -22.521 1.00 0.00 C ATOM 457 CG PHE A 30 9.019 15.809 -23.405 1.00 0.00 C ATOM 458 CD1 PHE A 30 8.381 15.138 -24.445 1.00 0.00 C ATOM 459 CD2 PHE A 30 10.370 15.531 -23.179 1.00 0.00 C ATOM 460 CE1 PHE A 30 9.069 14.232 -25.232 1.00 0.00 C ATOM 461 CE2 PHE A 30 11.055 14.626 -23.966 1.00 0.00 C ATOM 462 CZ PHE A 30 10.405 13.973 -24.992 1.00 0.00 C ATOM 0 H PHE A 30 9.313 18.540 -23.986 1.00 0.00 H new ATOM 0 HA PHE A 30 6.624 17.411 -23.829 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.980 17.312 -21.874 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.584 16.252 -21.873 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.336 15.327 -24.640 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.887 16.033 -22.375 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.560 13.725 -26.038 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.100 14.430 -23.778 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.938 13.262 -25.606 1.00 0.00 H new ATOM 472 N CYS A 31 7.223 20.177 -22.422 1.00 0.00 N ATOM 473 CA CYS A 31 6.815 21.271 -21.513 1.00 0.00 C ATOM 474 C CYS A 31 5.883 22.231 -22.263 1.00 0.00 C ATOM 475 O CYS A 31 6.215 22.657 -23.368 1.00 0.00 O ATOM 476 CB CYS A 31 8.085 22.006 -21.008 1.00 0.00 C ATOM 477 SG CYS A 31 7.844 23.150 -19.608 1.00 0.00 S ATOM 0 H CYS A 31 7.843 20.488 -23.169 1.00 0.00 H new ATOM 0 HA CYS A 31 6.277 20.873 -20.653 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.822 21.258 -20.717 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.511 22.566 -21.840 1.00 0.00 H new ATOM 482 N ALA A 32 4.730 22.566 -21.662 1.00 0.00 N ATOM 483 CA ALA A 32 3.696 23.400 -22.299 1.00 0.00 C ATOM 484 C ALA A 32 4.119 24.871 -22.352 1.00 0.00 C ATOM 485 O ALA A 32 4.930 25.310 -21.536 1.00 0.00 O ATOM 486 CB ALA A 32 2.361 23.221 -21.571 1.00 0.00 C ATOM 0 H ALA A 32 4.487 22.266 -20.718 1.00 0.00 H new ATOM 0 HA ALA A 32 3.571 23.072 -23.331 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.601 23.840 -22.047 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.058 22.175 -21.618 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.472 23.520 -20.529 1.00 0.00 H new ATOM 492 N SER A 33 3.569 25.594 -23.355 1.00 0.00 N ATOM 493 CA SER A 33 3.920 26.998 -23.696 1.00 0.00 C ATOM 494 C SER A 33 5.326 27.114 -24.349 1.00 0.00 C ATOM 495 O SER A 33 5.789 28.227 -24.625 1.00 0.00 O ATOM 496 CB SER A 33 3.799 27.952 -22.465 1.00 0.00 C ATOM 497 OG SER A 33 2.493 27.924 -21.906 1.00 0.00 O ATOM 0 H SER A 33 2.850 25.209 -23.967 1.00 0.00 H new ATOM 0 HA SER A 33 3.187 27.319 -24.437 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.526 27.662 -21.707 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.044 28.970 -22.768 1.00 0.00 H new ATOM 0 HG SER A 33 2.453 28.531 -21.137 1.00 0.00 H new ATOM 503 N CYS A 34 6.002 25.969 -24.587 1.00 0.00 N ATOM 504 CA CYS A 34 7.261 25.929 -25.358 1.00 0.00 C ATOM 505 C CYS A 34 6.935 25.847 -26.870 1.00 0.00 C ATOM 506 O CYS A 34 5.898 25.281 -27.234 1.00 0.00 O ATOM 507 CB CYS A 34 8.112 24.723 -24.905 1.00 0.00 C ATOM 508 SG CYS A 34 8.490 24.732 -23.139 1.00 0.00 S ATOM 0 H CYS A 34 5.693 25.056 -24.253 1.00 0.00 H new ATOM 0 HA CYS A 34 7.837 26.837 -25.177 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.583 23.802 -25.151 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.045 24.715 -25.468 1.00 0.00 H new ATOM 0 HG CYS A 34 9.778 24.775 -22.971 1.00 0.00 H new ATOM 514 N PRO A 35 7.793 26.435 -27.772 1.00 0.00 N ATOM 515 CA PRO A 35 7.570 26.389 -29.245 1.00 0.00 C ATOM 516 C PRO A 35 7.559 24.940 -29.783 1.00 0.00 C ATOM 517 O PRO A 35 6.785 24.606 -30.675 1.00 0.00 O ATOM 518 CB PRO A 35 8.763 27.207 -29.814 1.00 0.00 C ATOM 519 CG PRO A 35 9.806 27.172 -28.732 1.00 0.00 C ATOM 520 CD PRO A 35 9.033 27.194 -27.435 1.00 0.00 C ATOM 0 HA PRO A 35 6.601 26.794 -29.537 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.138 26.768 -30.739 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.467 28.230 -30.044 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.422 26.276 -28.808 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.477 28.028 -28.805 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.589 26.721 -26.626 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.809 28.212 -27.115 1.00 0.00 H new ATOM 528 N THR A 36 8.406 24.093 -29.186 1.00 0.00 N ATOM 529 CA THR A 36 8.559 22.678 -29.562 1.00 0.00 C ATOM 530 C THR A 36 7.387 21.790 -29.051 1.00 0.00 C ATOM 531 O THR A 36 7.250 20.631 -29.467 1.00 0.00 O ATOM 532 CB THR A 36 9.940 22.152 -29.040 1.00 0.00 C ATOM 533 OG1 THR A 36 10.111 22.524 -27.657 1.00 0.00 O ATOM 534 CG2 THR A 36 11.122 22.705 -29.865 1.00 0.00 C ATOM 0 H THR A 36 9.014 24.373 -28.417 1.00 0.00 H new ATOM 0 HA THR A 36 8.530 22.613 -30.650 1.00 0.00 H new ATOM 0 HB THR A 36 9.937 21.067 -29.144 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.974 22.192 -27.333 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.058 22.314 -29.467 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.014 22.399 -30.906 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.129 23.793 -29.806 1.00 0.00 H new ATOM 542 N PHE A 37 6.543 22.351 -28.161 1.00 0.00 N ATOM 543 CA PHE A 37 5.342 21.667 -27.635 1.00 0.00 C ATOM 544 C PHE A 37 4.151 21.874 -28.588 1.00 0.00 C ATOM 545 O PHE A 37 3.930 22.984 -29.089 1.00 0.00 O ATOM 546 CB PHE A 37 4.996 22.201 -26.218 1.00 0.00 C ATOM 547 CG PHE A 37 3.696 21.646 -25.604 1.00 0.00 C ATOM 548 CD1 PHE A 37 3.665 20.382 -25.012 1.00 0.00 C ATOM 549 CD2 PHE A 37 2.507 22.391 -25.623 1.00 0.00 C ATOM 550 CE1 PHE A 37 2.499 19.887 -24.459 1.00 0.00 C ATOM 551 CE2 PHE A 37 1.345 21.894 -25.070 1.00 0.00 C ATOM 552 CZ PHE A 37 1.338 20.637 -24.490 1.00 0.00 C ATOM 0 H PHE A 37 6.674 23.291 -27.786 1.00 0.00 H new ATOM 0 HA PHE A 37 5.551 20.600 -27.564 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.823 21.968 -25.548 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.921 23.287 -26.265 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.564 19.783 -24.986 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.502 23.370 -26.078 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.495 18.909 -24.000 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.441 22.485 -25.090 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.428 20.243 -24.063 1.00 0.00 H new ATOM 562 N LEU A 38 3.391 20.794 -28.815 1.00 0.00 N ATOM 563 CA LEU A 38 2.115 20.820 -29.556 1.00 0.00 C ATOM 564 C LEU A 38 0.982 20.444 -28.584 1.00 0.00 C ATOM 565 O LEU A 38 1.203 19.657 -27.653 1.00 0.00 O ATOM 566 CB LEU A 38 2.137 19.838 -30.772 1.00 0.00 C ATOM 567 CG LEU A 38 3.090 20.204 -31.967 1.00 0.00 C ATOM 568 CD1 LEU A 38 2.868 21.658 -32.443 1.00 0.00 C ATOM 569 CD2 LEU A 38 4.579 19.932 -31.635 1.00 0.00 C ATOM 0 H LEU A 38 3.646 19.863 -28.486 1.00 0.00 H new ATOM 0 HA LEU A 38 1.954 21.821 -29.956 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.417 18.851 -30.405 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.122 19.757 -31.161 1.00 0.00 H new ATOM 0 HG LEU A 38 2.828 19.544 -32.794 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.543 21.877 -33.270 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.837 21.779 -32.775 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.067 22.345 -31.620 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.198 20.200 -32.491 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.874 20.529 -30.772 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.714 18.875 -31.407 1.00 0.00 H new ATOM 581 N ARG A 39 -0.216 21.000 -28.821 1.00 0.00 N ATOM 582 CA ARG A 39 -1.384 20.847 -27.934 1.00 0.00 C ATOM 583 C ARG A 39 -1.906 19.399 -27.959 1.00 0.00 C ATOM 584 O ARG A 39 -2.165 18.837 -29.028 1.00 0.00 O ATOM 585 CB ARG A 39 -2.506 21.853 -28.330 1.00 0.00 C ATOM 586 CG ARG A 39 -2.050 23.329 -28.348 1.00 0.00 C ATOM 587 CD ARG A 39 -1.534 23.818 -26.981 1.00 0.00 C ATOM 588 NE ARG A 39 -0.947 25.160 -27.065 1.00 0.00 N ATOM 589 CZ ARG A 39 -0.331 25.792 -26.058 1.00 0.00 C ATOM 590 NH1 ARG A 39 -0.220 25.235 -24.853 1.00 0.00 N ATOM 591 NH2 ARG A 39 0.169 26.996 -26.252 1.00 0.00 N ATOM 0 H ARG A 39 -0.405 21.575 -29.642 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.072 21.071 -26.914 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.885 21.589 -29.317 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.336 21.749 -27.632 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.263 23.451 -29.092 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.884 23.957 -28.661 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.355 23.825 -26.265 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.788 23.119 -26.603 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.013 25.648 -27.958 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.609 24.308 -24.682 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.254 25.736 -24.101 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.086 27.442 -27.166 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.639 27.482 -25.488 1.00 0.00 H new ATOM 605 N MET A 40 -2.024 18.817 -26.764 1.00 0.00 N ATOM 606 CA MET A 40 -2.470 17.422 -26.544 1.00 0.00 C ATOM 607 C MET A 40 -3.903 17.387 -25.977 1.00 0.00 C ATOM 608 O MET A 40 -4.475 18.434 -25.646 1.00 0.00 O ATOM 609 CB MET A 40 -1.473 16.689 -25.587 1.00 0.00 C ATOM 610 CG MET A 40 -1.078 17.478 -24.320 1.00 0.00 C ATOM 611 SD MET A 40 -2.493 17.949 -23.294 1.00 0.00 S ATOM 612 CE MET A 40 -1.732 18.994 -22.063 1.00 0.00 C ATOM 0 H MET A 40 -1.809 19.307 -25.895 1.00 0.00 H new ATOM 0 HA MET A 40 -2.480 16.902 -27.502 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.917 15.742 -25.282 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.567 16.451 -26.145 1.00 0.00 H new ATOM 0 HG2 MET A 40 -0.392 16.875 -23.725 1.00 0.00 H new ATOM 0 HG3 MET A 40 -0.538 18.377 -24.615 1.00 0.00 H new ATOM 0 HE1 MET A 40 -2.501 19.408 -21.411 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.032 18.406 -21.470 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.198 19.807 -22.555 1.00 0.00 H new ATOM 622 N ASP A 41 -4.473 16.177 -25.890 1.00 0.00 N ATOM 623 CA ASP A 41 -5.732 15.921 -25.159 1.00 0.00 C ATOM 624 C ASP A 41 -5.393 15.575 -23.693 1.00 0.00 C ATOM 625 O ASP A 41 -4.231 15.299 -23.387 1.00 0.00 O ATOM 626 CB ASP A 41 -6.491 14.761 -25.854 1.00 0.00 C ATOM 627 CG ASP A 41 -7.887 14.502 -25.264 1.00 0.00 C ATOM 628 OD1 ASP A 41 -8.828 15.256 -25.590 1.00 0.00 O ATOM 629 OD2 ASP A 41 -8.051 13.573 -24.454 1.00 0.00 O ATOM 0 H ASP A 41 -4.077 15.343 -26.324 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.374 16.802 -25.166 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.590 14.987 -26.916 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.897 13.850 -25.776 1.00 0.00 H new ATOM 634 N ASN A 42 -6.402 15.597 -22.799 1.00 0.00 N ATOM 635 CA ASN A 42 -6.218 15.286 -21.361 1.00 0.00 C ATOM 636 C ASN A 42 -5.783 13.816 -21.154 1.00 0.00 C ATOM 637 O ASN A 42 -4.958 13.524 -20.272 1.00 0.00 O ATOM 638 CB ASN A 42 -7.512 15.614 -20.568 1.00 0.00 C ATOM 639 CG ASN A 42 -7.372 15.403 -19.052 1.00 0.00 C ATOM 640 OD1 ASN A 42 -6.812 16.242 -18.350 1.00 0.00 O ATOM 641 ND2 ASN A 42 -7.909 14.308 -18.536 1.00 0.00 N ATOM 0 H ASN A 42 -7.363 15.829 -23.048 1.00 0.00 H new ATOM 0 HA ASN A 42 -5.415 15.914 -20.975 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.793 16.650 -20.758 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.325 14.990 -20.940 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.864 14.143 -17.530 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.367 13.629 -19.144 1.00 0.00 H new ATOM 648 N ASN A 43 -6.344 12.905 -21.984 1.00 0.00 N ATOM 649 CA ASN A 43 -5.916 11.488 -22.033 1.00 0.00 C ATOM 650 C ASN A 43 -4.440 11.409 -22.462 1.00 0.00 C ATOM 651 O ASN A 43 -3.627 10.760 -21.797 1.00 0.00 O ATOM 652 CB ASN A 43 -6.807 10.655 -23.007 1.00 0.00 C ATOM 653 CG ASN A 43 -8.226 10.410 -22.489 1.00 0.00 C ATOM 654 OD1 ASN A 43 -8.472 9.451 -21.759 1.00 0.00 O ATOM 655 ND2 ASN A 43 -9.164 11.271 -22.837 1.00 0.00 N ATOM 0 H ASN A 43 -7.099 13.129 -22.632 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.030 11.062 -21.036 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -6.864 11.172 -23.965 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.327 9.694 -23.192 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.119 11.149 -22.499 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.934 12.058 -23.444 1.00 0.00 H new ATOM 662 N ALA A 44 -4.111 12.130 -23.554 1.00 0.00 N ATOM 663 CA ALA A 44 -2.753 12.161 -24.136 1.00 0.00 C ATOM 664 C ALA A 44 -1.722 12.759 -23.157 1.00 0.00 C ATOM 665 O ALA A 44 -0.561 12.368 -23.174 1.00 0.00 O ATOM 666 CB ALA A 44 -2.760 12.940 -25.461 1.00 0.00 C ATOM 0 H ALA A 44 -4.782 12.709 -24.059 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.452 11.132 -24.332 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.754 12.955 -25.879 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.438 12.456 -26.164 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.094 13.962 -25.281 1.00 0.00 H new ATOM 672 N ALA A 45 -2.182 13.693 -22.302 1.00 0.00 N ATOM 673 CA ALA A 45 -1.346 14.367 -21.289 1.00 0.00 C ATOM 674 C ALA A 45 -0.938 13.390 -20.178 1.00 0.00 C ATOM 675 O ALA A 45 0.210 13.398 -19.733 1.00 0.00 O ATOM 676 CB ALA A 45 -2.100 15.569 -20.699 1.00 0.00 C ATOM 0 H ALA A 45 -3.153 14.004 -22.295 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.437 14.724 -21.773 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.475 16.060 -19.953 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.338 16.275 -21.494 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.023 15.226 -20.231 1.00 0.00 H new ATOM 682 N ALA A 46 -1.906 12.556 -19.745 1.00 0.00 N ATOM 683 CA ALA A 46 -1.690 11.536 -18.697 1.00 0.00 C ATOM 684 C ALA A 46 -0.764 10.417 -19.186 1.00 0.00 C ATOM 685 O ALA A 46 0.165 10.023 -18.478 1.00 0.00 O ATOM 686 CB ALA A 46 -3.031 10.954 -18.234 1.00 0.00 C ATOM 0 H ALA A 46 -2.858 12.570 -20.111 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.205 12.025 -17.852 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.855 10.204 -17.462 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.654 11.752 -17.830 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.538 10.491 -19.080 1.00 0.00 H new ATOM 692 N ILE A 47 -1.034 9.921 -20.411 1.00 0.00 N ATOM 693 CA ILE A 47 -0.231 8.858 -21.045 1.00 0.00 C ATOM 694 C ILE A 47 1.218 9.341 -21.217 1.00 0.00 C ATOM 695 O ILE A 47 2.146 8.656 -20.796 1.00 0.00 O ATOM 696 CB ILE A 47 -0.830 8.410 -22.441 1.00 0.00 C ATOM 697 CG1 ILE A 47 -2.294 7.866 -22.275 1.00 0.00 C ATOM 698 CG2 ILE A 47 0.075 7.360 -23.145 1.00 0.00 C ATOM 699 CD1 ILE A 47 -2.431 6.656 -21.356 1.00 0.00 C ATOM 0 H ILE A 47 -1.812 10.245 -20.986 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.254 7.986 -20.391 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.864 9.293 -23.079 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.923 8.669 -21.890 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.681 7.602 -23.259 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.370 7.078 -24.099 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.063 7.788 -23.317 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.168 6.477 -22.513 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.477 6.354 -21.305 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.834 5.832 -21.748 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.079 6.916 -20.357 1.00 0.00 H new ATOM 711 N LYS A 48 1.378 10.558 -21.783 1.00 0.00 N ATOM 712 CA LYS A 48 2.699 11.166 -22.045 1.00 0.00 C ATOM 713 C LYS A 48 3.468 11.397 -20.733 1.00 0.00 C ATOM 714 O LYS A 48 4.669 11.178 -20.681 1.00 0.00 O ATOM 715 CB LYS A 48 2.543 12.498 -22.830 1.00 0.00 C ATOM 716 CG LYS A 48 3.855 13.069 -23.418 1.00 0.00 C ATOM 717 CD LYS A 48 4.517 12.098 -24.425 1.00 0.00 C ATOM 718 CE LYS A 48 5.752 12.698 -25.107 1.00 0.00 C ATOM 719 NZ LYS A 48 5.428 13.909 -25.906 1.00 0.00 N ATOM 0 H LYS A 48 0.595 11.145 -22.070 1.00 0.00 H new ATOM 0 HA LYS A 48 3.275 10.472 -22.657 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.836 12.341 -23.644 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.105 13.244 -22.167 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.646 14.017 -23.914 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.553 13.280 -22.607 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.803 11.183 -23.906 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.788 11.818 -25.185 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.493 12.954 -24.350 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.205 11.949 -25.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.253 14.178 -26.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.622 13.707 -26.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.181 14.691 -25.266 1.00 0.00 H new ATOM 733 N ALA A 49 2.742 11.800 -19.673 1.00 0.00 N ATOM 734 CA ALA A 49 3.311 12.004 -18.322 1.00 0.00 C ATOM 735 C ALA A 49 3.960 10.713 -17.795 1.00 0.00 C ATOM 736 O ALA A 49 5.059 10.746 -17.238 1.00 0.00 O ATOM 737 CB ALA A 49 2.225 12.492 -17.351 1.00 0.00 C ATOM 0 H ALA A 49 1.742 11.994 -19.727 1.00 0.00 H new ATOM 0 HA ALA A 49 4.086 12.767 -18.394 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.660 12.637 -16.362 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.814 13.436 -17.709 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.429 11.749 -17.292 1.00 0.00 H new ATOM 743 N LEU A 50 3.268 9.583 -18.023 1.00 0.00 N ATOM 744 CA LEU A 50 3.727 8.244 -17.598 1.00 0.00 C ATOM 745 C LEU A 50 4.863 7.711 -18.500 1.00 0.00 C ATOM 746 O LEU A 50 5.707 6.947 -18.024 1.00 0.00 O ATOM 747 CB LEU A 50 2.529 7.239 -17.543 1.00 0.00 C ATOM 748 CG LEU A 50 1.738 7.178 -16.194 1.00 0.00 C ATOM 749 CD1 LEU A 50 2.642 6.670 -15.048 1.00 0.00 C ATOM 750 CD2 LEU A 50 1.102 8.535 -15.838 1.00 0.00 C ATOM 0 H LEU A 50 2.371 9.570 -18.509 1.00 0.00 H new ATOM 0 HA LEU A 50 4.137 8.342 -16.593 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.830 7.496 -18.339 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.909 6.241 -17.763 1.00 0.00 H new ATOM 0 HG LEU A 50 0.923 6.467 -16.327 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.070 6.636 -14.121 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.005 5.670 -15.287 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.490 7.345 -14.927 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.563 8.448 -14.895 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.883 9.289 -15.741 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.409 8.830 -16.626 1.00 0.00 H new ATOM 762 N GLU A 51 4.862 8.108 -19.791 1.00 0.00 N ATOM 763 CA GLU A 51 5.947 7.778 -20.740 1.00 0.00 C ATOM 764 C GLU A 51 7.267 8.391 -20.254 1.00 0.00 C ATOM 765 O GLU A 51 8.285 7.717 -20.166 1.00 0.00 O ATOM 766 CB GLU A 51 5.615 8.316 -22.159 1.00 0.00 C ATOM 767 CG GLU A 51 4.383 7.677 -22.825 1.00 0.00 C ATOM 768 CD GLU A 51 4.582 6.193 -23.169 1.00 0.00 C ATOM 769 OE1 GLU A 51 5.314 5.894 -24.139 1.00 0.00 O ATOM 770 OE2 GLU A 51 4.020 5.314 -22.478 1.00 0.00 O ATOM 0 H GLU A 51 4.113 8.664 -20.203 1.00 0.00 H new ATOM 0 HA GLU A 51 6.045 6.694 -20.790 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.457 9.393 -22.095 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.480 8.158 -22.803 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.526 7.777 -22.160 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.145 8.226 -23.736 1.00 0.00 H new ATOM 777 N LEU A 52 7.197 9.676 -19.904 1.00 0.00 N ATOM 778 CA LEU A 52 8.359 10.464 -19.468 1.00 0.00 C ATOM 779 C LEU A 52 8.796 10.072 -18.051 1.00 0.00 C ATOM 780 O LEU A 52 9.982 10.144 -17.719 1.00 0.00 O ATOM 781 CB LEU A 52 8.016 11.960 -19.542 1.00 0.00 C ATOM 782 CG LEU A 52 7.481 12.466 -20.912 1.00 0.00 C ATOM 783 CD1 LEU A 52 7.093 13.945 -20.825 1.00 0.00 C ATOM 784 CD2 LEU A 52 8.474 12.191 -22.064 1.00 0.00 C ATOM 0 H LEU A 52 6.326 10.207 -19.914 1.00 0.00 H new ATOM 0 HA LEU A 52 9.196 10.255 -20.134 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.270 12.180 -18.778 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.909 12.531 -19.289 1.00 0.00 H new ATOM 0 HG LEU A 52 6.581 11.898 -21.148 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.721 14.281 -21.793 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.315 14.073 -20.073 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.967 14.535 -20.547 1.00 0.00 H new ATOM 0 HD21 LEU A 52 8.057 12.562 -23.000 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.417 12.699 -21.861 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.650 11.118 -22.145 1.00 0.00 H new ATOM 796 N TYR A 53 7.815 9.663 -17.236 1.00 0.00 N ATOM 797 CA TYR A 53 8.045 9.163 -15.873 1.00 0.00 C ATOM 798 C TYR A 53 8.884 7.873 -15.892 1.00 0.00 C ATOM 799 O TYR A 53 9.856 7.756 -15.144 1.00 0.00 O ATOM 800 CB TYR A 53 6.685 8.944 -15.136 1.00 0.00 C ATOM 801 CG TYR A 53 6.749 8.037 -13.889 1.00 0.00 C ATOM 802 CD1 TYR A 53 7.393 8.452 -12.717 1.00 0.00 C ATOM 803 CD2 TYR A 53 6.203 6.751 -13.907 1.00 0.00 C ATOM 804 CE1 TYR A 53 7.477 7.623 -11.617 1.00 0.00 C ATOM 805 CE2 TYR A 53 6.295 5.923 -12.815 1.00 0.00 C ATOM 806 CZ TYR A 53 6.930 6.357 -11.675 1.00 0.00 C ATOM 807 OH TYR A 53 7.039 5.513 -10.594 1.00 0.00 O ATOM 0 H TYR A 53 6.831 9.670 -17.506 1.00 0.00 H new ATOM 0 HA TYR A 53 8.612 9.914 -15.323 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.291 9.916 -14.838 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.974 8.514 -15.841 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.832 9.438 -12.673 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.699 6.402 -14.796 1.00 0.00 H new ATOM 0 HE1 TYR A 53 7.967 7.962 -10.717 1.00 0.00 H new ATOM 0 HE2 TYR A 53 5.869 4.931 -12.852 1.00 0.00 H new ATOM 0 HH TYR A 53 6.600 4.661 -10.798 1.00 0.00 H new ATOM 817 N LYS A 54 8.506 6.919 -16.761 1.00 0.00 N ATOM 818 CA LYS A 54 9.131 5.583 -16.780 1.00 0.00 C ATOM 819 C LYS A 54 10.536 5.629 -17.417 1.00 0.00 C ATOM 820 O LYS A 54 11.428 4.883 -16.999 1.00 0.00 O ATOM 821 CB LYS A 54 8.215 4.554 -17.506 1.00 0.00 C ATOM 822 CG LYS A 54 8.037 4.779 -19.021 1.00 0.00 C ATOM 823 CD LYS A 54 7.027 3.807 -19.662 1.00 0.00 C ATOM 824 CE LYS A 54 6.902 4.010 -21.181 1.00 0.00 C ATOM 825 NZ LYS A 54 5.840 3.158 -21.774 1.00 0.00 N ATOM 0 H LYS A 54 7.773 7.047 -17.458 1.00 0.00 H new ATOM 0 HA LYS A 54 9.252 5.255 -15.747 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.624 3.556 -17.350 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.232 4.573 -17.035 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.706 5.803 -19.194 1.00 0.00 H new ATOM 0 HG3 LYS A 54 9.002 4.668 -19.515 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.335 2.781 -19.459 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.050 3.944 -19.198 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.684 5.057 -21.389 1.00 0.00 H new ATOM 0 HE3 LYS A 54 7.856 3.782 -21.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.235 2.611 -22.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.474 2.506 -21.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.066 3.760 -22.122 1.00 0.00 H new ATOM 839 N ILE A 55 10.731 6.514 -18.419 1.00 0.00 N ATOM 840 CA ILE A 55 12.028 6.654 -19.123 1.00 0.00 C ATOM 841 C ILE A 55 12.956 7.659 -18.406 1.00 0.00 C ATOM 842 O ILE A 55 14.158 7.698 -18.692 1.00 0.00 O ATOM 843 CB ILE A 55 11.831 7.086 -20.631 1.00 0.00 C ATOM 844 CG1 ILE A 55 11.271 8.545 -20.740 1.00 0.00 C ATOM 845 CG2 ILE A 55 10.910 6.071 -21.370 1.00 0.00 C ATOM 846 CD1 ILE A 55 10.925 9.012 -22.148 1.00 0.00 C ATOM 0 H ILE A 55 10.005 7.144 -18.760 1.00 0.00 H new ATOM 0 HA ILE A 55 12.500 5.672 -19.106 1.00 0.00 H new ATOM 0 HB ILE A 55 12.807 7.079 -21.116 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.377 8.619 -20.122 1.00 0.00 H new ATOM 0 HG13 ILE A 55 12.007 9.230 -20.319 1.00 0.00 H new ATOM 0 HG21 ILE A 55 10.784 6.382 -22.407 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.363 5.080 -21.341 1.00 0.00 H new ATOM 0 HG23 ILE A 55 9.937 6.039 -20.880 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.547 10.034 -22.110 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.818 8.979 -22.772 1.00 0.00 H new ATOM 0 HD13 ILE A 55 10.162 8.358 -22.571 1.00 0.00 H new ATOM 858 N ASN A 56 12.371 8.459 -17.480 1.00 0.00 N ATOM 859 CA ASN A 56 13.063 9.557 -16.758 1.00 0.00 C ATOM 860 C ASN A 56 13.616 10.587 -17.761 1.00 0.00 C ATOM 861 O ASN A 56 14.835 10.747 -17.915 1.00 0.00 O ATOM 862 CB ASN A 56 14.178 9.027 -15.803 1.00 0.00 C ATOM 863 CG ASN A 56 13.692 8.002 -14.766 1.00 0.00 C ATOM 864 OD1 ASN A 56 14.431 7.093 -14.396 1.00 0.00 O ATOM 865 ND2 ASN A 56 12.471 8.149 -14.274 1.00 0.00 N ATOM 0 H ASN A 56 11.393 8.359 -17.210 1.00 0.00 H new ATOM 0 HA ASN A 56 12.329 10.053 -16.123 1.00 0.00 H new ATOM 0 HB2 ASN A 56 14.967 8.573 -16.402 1.00 0.00 H new ATOM 0 HB3 ASN A 56 14.623 9.873 -15.279 1.00 0.00 H new ATOM 0 HD21 ASN A 56 12.123 7.498 -13.570 1.00 0.00 H new ATOM 0 HD22 ASN A 56 11.879 8.913 -14.599 1.00 0.00 H new ATOM 872 N ALA A 57 12.691 11.244 -18.475 1.00 0.00 N ATOM 873 CA ALA A 57 13.027 12.232 -19.515 1.00 0.00 C ATOM 874 C ALA A 57 13.432 13.576 -18.899 1.00 0.00 C ATOM 875 O ALA A 57 13.438 13.733 -17.669 1.00 0.00 O ATOM 876 CB ALA A 57 11.836 12.413 -20.478 1.00 0.00 C ATOM 0 H ALA A 57 11.688 11.107 -18.349 1.00 0.00 H new ATOM 0 HA ALA A 57 13.882 11.856 -20.077 1.00 0.00 H new ATOM 0 HB1 ALA A 57 12.095 13.145 -21.243 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.603 11.460 -20.952 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.967 12.762 -19.920 1.00 0.00 H new ATOM 882 N LYS A 58 13.795 14.526 -19.781 1.00 0.00 N ATOM 883 CA LYS A 58 14.136 15.908 -19.405 1.00 0.00 C ATOM 884 C LYS A 58 12.953 16.572 -18.657 1.00 0.00 C ATOM 885 O LYS A 58 11.975 17.045 -19.255 1.00 0.00 O ATOM 886 CB LYS A 58 14.559 16.711 -20.680 1.00 0.00 C ATOM 887 CG LYS A 58 13.592 16.538 -21.876 1.00 0.00 C ATOM 888 CD LYS A 58 14.128 17.090 -23.217 1.00 0.00 C ATOM 889 CE LYS A 58 14.265 18.617 -23.236 1.00 0.00 C ATOM 890 NZ LYS A 58 14.531 19.129 -24.606 1.00 0.00 N ATOM 0 H LYS A 58 13.860 14.352 -20.784 1.00 0.00 H new ATOM 0 HA LYS A 58 14.983 15.904 -18.719 1.00 0.00 H new ATOM 0 HB2 LYS A 58 14.623 17.769 -20.427 1.00 0.00 H new ATOM 0 HB3 LYS A 58 15.557 16.394 -20.983 1.00 0.00 H new ATOM 0 HG2 LYS A 58 13.369 15.478 -21.997 1.00 0.00 H new ATOM 0 HG3 LYS A 58 12.651 17.037 -21.642 1.00 0.00 H new ATOM 0 HD2 LYS A 58 15.101 16.643 -23.423 1.00 0.00 H new ATOM 0 HD3 LYS A 58 13.459 16.783 -24.021 1.00 0.00 H new ATOM 0 HE2 LYS A 58 13.351 19.069 -22.850 1.00 0.00 H new ATOM 0 HE3 LYS A 58 15.075 18.918 -22.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 14.450 20.166 -24.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 15.491 18.856 -24.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 13.839 18.724 -25.268 1.00 0.00 H new ATOM 904 N LEU A 59 13.036 16.515 -17.319 1.00 0.00 N ATOM 905 CA LEU A 59 12.053 17.116 -16.421 1.00 0.00 C ATOM 906 C LEU A 59 12.451 18.566 -16.169 1.00 0.00 C ATOM 907 O LEU A 59 13.577 18.837 -15.734 1.00 0.00 O ATOM 908 CB LEU A 59 11.957 16.329 -15.087 1.00 0.00 C ATOM 909 CG LEU A 59 10.937 16.893 -14.041 1.00 0.00 C ATOM 910 CD1 LEU A 59 9.499 16.946 -14.611 1.00 0.00 C ATOM 911 CD2 LEU A 59 10.984 16.078 -12.727 1.00 0.00 C ATOM 0 H LEU A 59 13.798 16.044 -16.831 1.00 0.00 H new ATOM 0 HA LEU A 59 11.067 17.079 -16.885 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.686 15.298 -15.313 1.00 0.00 H new ATOM 0 HB3 LEU A 59 12.945 16.305 -14.628 1.00 0.00 H new ATOM 0 HG LEU A 59 11.234 17.917 -13.817 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.822 17.343 -13.854 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.479 17.591 -15.490 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.181 15.942 -14.891 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.266 16.490 -12.017 1.00 0.00 H new ATOM 0 HD22 LEU A 59 10.733 15.038 -12.935 1.00 0.00 H new ATOM 0 HD23 LEU A 59 11.986 16.131 -12.302 1.00 0.00 H new ATOM 923 N CYS A 60 11.522 19.476 -16.442 1.00 0.00 N ATOM 924 CA CYS A 60 11.759 20.906 -16.392 1.00 0.00 C ATOM 925 C CYS A 60 11.729 21.387 -14.929 1.00 0.00 C ATOM 926 O CYS A 60 10.648 21.497 -14.330 1.00 0.00 O ATOM 927 CB CYS A 60 10.703 21.622 -17.249 1.00 0.00 C ATOM 928 SG CYS A 60 11.083 23.368 -17.531 1.00 0.00 S ATOM 0 H CYS A 60 10.568 19.232 -16.708 1.00 0.00 H new ATOM 0 HA CYS A 60 12.743 21.141 -16.797 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.619 21.115 -18.210 1.00 0.00 H new ATOM 0 HB3 CYS A 60 9.732 21.542 -16.760 1.00 0.00 H new ATOM 933 N ASP A 61 12.931 21.617 -14.356 1.00 0.00 N ATOM 934 CA ASP A 61 13.096 22.016 -12.943 1.00 0.00 C ATOM 935 C ASP A 61 12.534 23.443 -12.699 1.00 0.00 C ATOM 936 O ASP A 61 12.600 24.300 -13.605 1.00 0.00 O ATOM 937 CB ASP A 61 14.598 21.915 -12.527 1.00 0.00 C ATOM 938 CG ASP A 61 15.505 22.954 -13.215 1.00 0.00 C ATOM 939 OD1 ASP A 61 15.859 22.765 -14.398 1.00 0.00 O ATOM 940 OD2 ASP A 61 15.863 23.970 -12.579 1.00 0.00 O ATOM 0 H ASP A 61 13.813 21.531 -14.861 1.00 0.00 H new ATOM 0 HA ASP A 61 12.523 21.331 -12.318 1.00 0.00 H new ATOM 0 HB2 ASP A 61 14.675 22.038 -11.447 1.00 0.00 H new ATOM 0 HB3 ASP A 61 14.964 20.915 -12.761 1.00 0.00 H new ATOM 945 N PRO A 62 11.950 23.729 -11.488 1.00 0.00 N ATOM 946 CA PRO A 62 11.312 25.025 -11.202 1.00 0.00 C ATOM 947 C PRO A 62 12.355 26.132 -10.927 1.00 0.00 C ATOM 948 O PRO A 62 13.160 26.033 -9.993 1.00 0.00 O ATOM 949 CB PRO A 62 10.436 24.718 -9.958 1.00 0.00 C ATOM 950 CG PRO A 62 11.174 23.633 -9.235 1.00 0.00 C ATOM 951 CD PRO A 62 11.878 22.815 -10.311 1.00 0.00 C ATOM 0 HA PRO A 62 10.732 25.411 -12.040 1.00 0.00 H new ATOM 0 HB2 PRO A 62 10.315 25.601 -9.331 1.00 0.00 H new ATOM 0 HB3 PRO A 62 9.437 24.393 -10.247 1.00 0.00 H new ATOM 0 HG2 PRO A 62 11.893 24.052 -8.531 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.488 23.012 -8.659 1.00 0.00 H new ATOM 0 HD2 PRO A 62 12.872 22.505 -9.988 1.00 0.00 H new ATOM 0 HD3 PRO A 62 11.322 21.907 -10.547 1.00 0.00 H new ATOM 959 N HIS A 63 12.349 27.162 -11.779 1.00 0.00 N ATOM 960 CA HIS A 63 13.208 28.350 -11.635 1.00 0.00 C ATOM 961 C HIS A 63 12.420 29.437 -10.865 1.00 0.00 C ATOM 962 O HIS A 63 11.445 29.966 -11.407 1.00 0.00 O ATOM 963 CB HIS A 63 13.632 28.879 -13.036 1.00 0.00 C ATOM 964 CG HIS A 63 14.552 27.967 -13.818 1.00 0.00 C ATOM 965 ND1 HIS A 63 14.202 26.694 -14.210 1.00 0.00 N ATOM 966 CD2 HIS A 63 15.810 28.165 -14.289 1.00 0.00 C ATOM 967 CE1 HIS A 63 15.201 26.159 -14.888 1.00 0.00 C ATOM 968 NE2 HIS A 63 16.185 27.024 -14.951 1.00 0.00 N ATOM 0 H HIS A 63 11.742 27.198 -12.598 1.00 0.00 H new ATOM 0 HA HIS A 63 14.112 28.090 -11.084 1.00 0.00 H new ATOM 0 HB2 HIS A 63 12.733 29.056 -13.627 1.00 0.00 H new ATOM 0 HB3 HIS A 63 14.124 29.843 -12.909 1.00 0.00 H new ATOM 0 HD1 HIS A 63 13.313 26.237 -14.009 1.00 0.00 H new ATOM 0 HD2 HIS A 63 16.406 29.057 -14.165 1.00 0.00 H new ATOM 0 HE1 HIS A 63 15.207 25.169 -15.321 1.00 0.00 H new ATOM 977 N PRO A 64 12.766 29.732 -9.566 1.00 0.00 N ATOM 978 CA PRO A 64 12.115 30.819 -8.785 1.00 0.00 C ATOM 979 C PRO A 64 12.290 32.207 -9.465 1.00 0.00 C ATOM 980 O PRO A 64 11.314 32.723 -10.042 1.00 0.00 O ATOM 981 CB PRO A 64 12.818 30.748 -7.393 1.00 0.00 C ATOM 982 CG PRO A 64 13.353 29.349 -7.326 1.00 0.00 C ATOM 983 CD PRO A 64 13.766 29.009 -8.744 1.00 0.00 C ATOM 984 OXT PRO A 64 13.419 32.744 -9.462 1.00 0.00 O ATOM 0 HA PRO A 64 11.035 30.693 -8.709 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.617 31.485 -7.312 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.118 30.946 -6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 64 14.200 29.285 -6.644 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.596 28.656 -6.960 1.00 0.00 H new ATOM 0 HD2 PRO A 64 14.781 29.342 -8.959 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.737 27.935 -8.926 1.00 0.00 H new TER 992 PRO A 64 HETATM 993 ZN ZN A 65 9.734 24.459 -19.069 1.00 0.00 ZN