USER MOD reduce.3.24.130724 H: found=0, std=0, add=611, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 612 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 8 GLN :FLIP amide:sc= -1.93! F(o=-2.1,f=-1.5!) USER MOD Set 1.2: A 20 THR OG1 : rot 20:sc= 0.432 USER MOD Single : A 1 MET CE :methyl 160:sc= -0.389 (180deg=-0.558) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.0206 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -109:sc= 1.19 USER MOD Single : A 22 MET CE :methyl -151:sc= -2! (180deg=-3.69!) USER MOD Single : A 23 CYS SG : rot -75:sc= -1.83! USER MOD Single : A 24 ASN :FLIP amide:sc=-0.00728 F(o=-0.54,f=-0.0073) USER MOD Single : A 31 ASN : amide:sc= -0.691 K(o=-0.69,f=-1.3) USER MOD Single : A 33 SER OG : rot -16:sc= 0.888 USER MOD Single : A 34 CYS SG : rot 180:sc= -0.0166 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 26:sc= 0.158 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 164:sc= -0.0316 (180deg=-0.233) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.00094) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -0.0093 USER MOD Single : A 59 THR OG1 : rot -150:sc= -0.0172 USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 ASN : amide:sc= -1.33 K(o=-1.3,f=-5.2!) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot -22:sc= -0.259! USER MOD Single : A 75 HIS :FLIP no HD1:sc= -0.0112 F(o=-0.61,f=-0.011) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.071 7.965 -6.713 1.00 0.00 N ATOM 2 CA MET A 1 -4.741 6.674 -6.053 1.00 0.00 C ATOM 3 C MET A 1 -4.841 6.789 -4.535 1.00 0.00 C ATOM 4 O MET A 1 -4.587 7.850 -3.965 1.00 0.00 O ATOM 5 CB MET A 1 -3.323 6.268 -6.460 1.00 0.00 C ATOM 6 CG MET A 1 -3.005 4.808 -6.180 1.00 0.00 C ATOM 7 SD MET A 1 -2.303 3.960 -7.608 1.00 0.00 S ATOM 8 CE MET A 1 -3.350 2.509 -7.689 1.00 0.00 C ATOM 0 H1 MET A 1 -5.909 7.842 -7.316 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.268 8.685 -5.989 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.267 8.272 -7.296 1.00 0.00 H new ATOM 0 HA MET A 1 -5.456 5.916 -6.372 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.189 6.463 -7.524 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.608 6.896 -5.929 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.305 4.747 -5.346 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.916 4.295 -5.870 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.293 2.075 -8.687 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.014 1.777 -6.955 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.381 2.792 -7.475 1.00 0.00 H new ATOM 20 N ARG A 2 -5.214 5.690 -3.888 1.00 0.00 N ATOM 21 CA ARG A 2 -5.349 5.667 -2.436 1.00 0.00 C ATOM 22 C ARG A 2 -4.760 4.386 -1.854 1.00 0.00 C ATOM 23 O ARG A 2 -4.704 3.357 -2.527 1.00 0.00 O ATOM 24 CB ARG A 2 -6.821 5.792 -2.039 1.00 0.00 C ATOM 25 CG ARG A 2 -7.529 6.974 -2.683 1.00 0.00 C ATOM 26 CD ARG A 2 -8.587 6.520 -3.676 1.00 0.00 C ATOM 27 NE ARG A 2 -9.572 5.633 -3.061 1.00 0.00 N ATOM 28 CZ ARG A 2 -10.446 4.905 -3.751 1.00 0.00 C ATOM 29 NH1 ARG A 2 -10.462 4.956 -5.077 1.00 0.00 N ATOM 30 NH2 ARG A 2 -11.307 4.124 -3.114 1.00 0.00 N ATOM 0 H ARG A 2 -5.428 4.804 -4.346 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.797 6.515 -2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.341 4.874 -2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.889 5.885 -0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.994 7.586 -1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.799 7.603 -3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.093 7.392 -4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.106 6.006 -4.508 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.591 5.568 -2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.802 5.556 -5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.134 4.396 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.299 4.081 -2.095 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.977 3.566 -3.643 1.00 0.00 H new ATOM 44 N ILE A 3 -4.322 4.455 -0.600 1.00 0.00 N ATOM 45 CA ILE A 3 -3.737 3.300 0.075 1.00 0.00 C ATOM 46 C ILE A 3 -4.626 2.067 -0.059 1.00 0.00 C ATOM 47 O ILE A 3 -4.141 0.936 -0.043 1.00 0.00 O ATOM 48 CB ILE A 3 -3.489 3.588 1.569 1.00 0.00 C ATOM 49 CG1 ILE A 3 -2.769 2.402 2.224 1.00 0.00 C ATOM 50 CG2 ILE A 3 -4.797 3.913 2.282 1.00 0.00 C ATOM 51 CD1 ILE A 3 -3.679 1.259 2.631 1.00 0.00 C ATOM 0 H ILE A 3 -4.361 5.300 -0.030 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.782 3.103 -0.412 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.845 4.463 1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.018 2.022 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.238 2.758 3.107 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.598 4.113 3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.251 4.792 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.478 3.067 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.086 0.465 3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.415 1.618 3.350 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.191 0.871 1.751 1.00 0.00 H new ATOM 63 N ASP A 4 -5.929 2.291 -0.187 1.00 0.00 N ATOM 64 CA ASP A 4 -6.879 1.192 -0.320 1.00 0.00 C ATOM 65 C ASP A 4 -6.586 0.362 -1.566 1.00 0.00 C ATOM 66 O ASP A 4 -6.342 -0.837 -1.475 1.00 0.00 O ATOM 67 CB ASP A 4 -8.317 1.721 -0.365 1.00 0.00 C ATOM 68 CG ASP A 4 -8.464 2.958 -1.230 1.00 0.00 C ATOM 69 OD1 ASP A 4 -8.451 2.819 -2.472 1.00 0.00 O ATOM 70 OD2 ASP A 4 -8.591 4.065 -0.666 1.00 0.00 O ATOM 0 H ASP A 4 -6.351 3.220 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.769 0.550 0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.975 0.939 -0.744 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.646 1.951 0.648 1.00 0.00 H new ATOM 75 N LYS A 5 -6.615 1.005 -2.728 1.00 0.00 N ATOM 76 CA LYS A 5 -6.356 0.318 -3.990 1.00 0.00 C ATOM 77 C LYS A 5 -4.871 0.354 -4.361 1.00 0.00 C ATOM 78 O LYS A 5 -4.463 -0.231 -5.365 1.00 0.00 O ATOM 79 CB LYS A 5 -7.185 0.949 -5.111 1.00 0.00 C ATOM 80 CG LYS A 5 -8.496 0.226 -5.377 1.00 0.00 C ATOM 81 CD LYS A 5 -8.433 -0.599 -6.653 1.00 0.00 C ATOM 82 CE LYS A 5 -8.989 -1.997 -6.443 1.00 0.00 C ATOM 83 NZ LYS A 5 -9.775 -2.465 -7.618 1.00 0.00 N ATOM 0 H LYS A 5 -6.815 2.001 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.645 -0.725 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.397 1.987 -4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.594 0.961 -6.027 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.731 -0.424 -4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.304 0.953 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.996 -0.097 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.400 -0.665 -6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.168 -2.690 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.622 -2.006 -5.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.137 -3.423 -7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.573 -1.819 -7.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.165 -2.481 -8.460 1.00 0.00 H new ATOM 97 N PHE A 6 -4.069 1.057 -3.566 1.00 0.00 N ATOM 98 CA PHE A 6 -2.640 1.178 -3.839 1.00 0.00 C ATOM 99 C PHE A 6 -1.881 -0.109 -3.522 1.00 0.00 C ATOM 100 O PHE A 6 -1.305 -0.733 -4.413 1.00 0.00 O ATOM 101 CB PHE A 6 -2.047 2.338 -3.037 1.00 0.00 C ATOM 102 CG PHE A 6 -0.603 2.605 -3.351 1.00 0.00 C ATOM 103 CD1 PHE A 6 -0.224 3.052 -4.608 1.00 0.00 C ATOM 104 CD2 PHE A 6 0.377 2.411 -2.391 1.00 0.00 C ATOM 105 CE1 PHE A 6 1.103 3.299 -4.900 1.00 0.00 C ATOM 106 CE2 PHE A 6 1.705 2.658 -2.677 1.00 0.00 C ATOM 107 CZ PHE A 6 2.070 3.102 -3.933 1.00 0.00 C ATOM 0 H PHE A 6 -4.383 1.550 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.530 1.372 -4.906 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.627 3.240 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.146 2.122 -1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.976 3.209 -5.368 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.099 2.062 -1.407 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.385 3.646 -5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.458 2.504 -1.919 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.108 3.295 -4.159 1.00 0.00 H new ATOM 117 N LEU A 7 -1.857 -0.488 -2.247 1.00 0.00 N ATOM 118 CA LEU A 7 -1.138 -1.683 -1.821 1.00 0.00 C ATOM 119 C LEU A 7 -1.998 -2.944 -1.905 1.00 0.00 C ATOM 120 O LEU A 7 -1.481 -4.058 -1.819 1.00 0.00 O ATOM 121 CB LEU A 7 -0.620 -1.497 -0.394 1.00 0.00 C ATOM 122 CG LEU A 7 -1.698 -1.298 0.674 1.00 0.00 C ATOM 123 CD1 LEU A 7 -2.345 -2.627 1.034 1.00 0.00 C ATOM 124 CD2 LEU A 7 -1.102 -0.644 1.912 1.00 0.00 C ATOM 0 H LEU A 7 -2.326 0.014 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.301 -1.819 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.023 -2.369 -0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.048 -0.636 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.467 -0.640 0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.109 -2.466 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.804 -3.061 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.587 -3.308 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.881 -0.509 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.315 -1.280 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.683 0.326 1.645 1.00 0.00 H new ATOM 136 N GLN A 8 -3.304 -2.774 -2.069 1.00 0.00 N ATOM 137 CA GLN A 8 -4.209 -3.915 -2.156 1.00 0.00 C ATOM 138 C GLN A 8 -4.341 -4.411 -3.594 1.00 0.00 C ATOM 139 O GLN A 8 -4.668 -5.573 -3.830 1.00 0.00 O ATOM 140 CB GLN A 8 -5.584 -3.545 -1.605 1.00 0.00 C ATOM 141 CG GLN A 8 -5.544 -3.027 -0.176 1.00 0.00 C ATOM 142 CD GLN A 8 -6.926 -2.808 0.405 1.00 0.00 C ATOM 143 OE1 GLN A 8 -7.059 -3.017 1.710 1.00 0.00 O flip ATOM 144 NE2 GLN A 8 -7.864 -2.453 -0.309 1.00 0.00 N flip ATOM 0 H GLN A 8 -3.759 -1.864 -2.144 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.787 -4.721 -1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.032 -2.786 -2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.232 -4.421 -1.648 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.000 -3.736 0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.990 -2.089 -0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.717 -2.304 -1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.788 -2.308 0.098 1.00 0.00 H new ATOM 153 N SER A 9 -4.086 -3.525 -4.551 1.00 0.00 N ATOM 154 CA SER A 9 -4.180 -3.880 -5.962 1.00 0.00 C ATOM 155 C SER A 9 -2.874 -4.491 -6.457 1.00 0.00 C ATOM 156 O SER A 9 -2.875 -5.361 -7.329 1.00 0.00 O ATOM 157 CB SER A 9 -4.531 -2.649 -6.798 1.00 0.00 C ATOM 158 OG SER A 9 -3.397 -1.821 -6.990 1.00 0.00 O ATOM 0 H SER A 9 -3.813 -2.558 -4.376 1.00 0.00 H new ATOM 0 HA SER A 9 -4.971 -4.621 -6.072 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.924 -2.963 -7.765 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.319 -2.082 -6.303 1.00 0.00 H new ATOM 0 HG SER A 9 -3.501 -0.998 -6.468 1.00 0.00 H new ATOM 164 N VAL A 10 -1.761 -4.032 -5.896 1.00 0.00 N ATOM 165 CA VAL A 10 -0.448 -4.536 -6.282 1.00 0.00 C ATOM 166 C VAL A 10 -0.297 -6.009 -5.918 1.00 0.00 C ATOM 167 O VAL A 10 0.440 -6.747 -6.573 1.00 0.00 O ATOM 168 CB VAL A 10 0.682 -3.734 -5.609 1.00 0.00 C ATOM 169 CG1 VAL A 10 0.682 -2.294 -6.100 1.00 0.00 C ATOM 170 CG2 VAL A 10 0.550 -3.790 -4.094 1.00 0.00 C ATOM 0 H VAL A 10 -1.741 -3.313 -5.173 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.370 -4.421 -7.363 1.00 0.00 H new ATOM 0 HB VAL A 10 1.635 -4.186 -5.883 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.487 -1.744 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.832 -2.278 -7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.273 -1.828 -5.860 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.357 -3.218 -3.637 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.409 -3.366 -3.796 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.607 -4.827 -3.762 1.00 0.00 H new ATOM 180 N GLY A 11 -0.997 -6.431 -4.871 1.00 0.00 N ATOM 181 CA GLY A 11 -0.926 -7.814 -4.438 1.00 0.00 C ATOM 182 C GLY A 11 -0.168 -7.974 -3.134 1.00 0.00 C ATOM 183 O GLY A 11 0.673 -8.863 -3.002 1.00 0.00 O ATOM 0 H GLY A 11 -1.613 -5.839 -4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.936 -8.207 -4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.442 -8.410 -5.212 1.00 0.00 H new ATOM 187 N LEU A 12 -0.465 -7.108 -2.171 1.00 0.00 N ATOM 188 CA LEU A 12 0.195 -7.152 -0.872 1.00 0.00 C ATOM 189 C LEU A 12 -0.797 -7.514 0.230 1.00 0.00 C ATOM 190 O LEU A 12 -0.469 -8.260 1.154 1.00 0.00 O ATOM 191 CB LEU A 12 0.846 -5.802 -0.567 1.00 0.00 C ATOM 192 CG LEU A 12 2.366 -5.760 -0.738 1.00 0.00 C ATOM 193 CD1 LEU A 12 2.806 -4.396 -1.247 1.00 0.00 C ATOM 194 CD2 LEU A 12 3.057 -6.091 0.575 1.00 0.00 C ATOM 0 H LEU A 12 -1.159 -6.367 -2.266 1.00 0.00 H new ATOM 0 HA LEU A 12 0.966 -7.922 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.402 -5.047 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.604 -5.523 0.458 1.00 0.00 H new ATOM 0 HG LEU A 12 2.653 -6.510 -1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.890 -4.383 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.336 -4.198 -2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.508 -3.628 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.138 -6.057 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.765 -5.364 1.333 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.764 -7.090 0.899 1.00 0.00 H new ATOM 206 N VAL A 13 -2.008 -6.977 0.128 1.00 0.00 N ATOM 207 CA VAL A 13 -3.046 -7.239 1.119 1.00 0.00 C ATOM 208 C VAL A 13 -3.452 -8.710 1.124 1.00 0.00 C ATOM 209 O VAL A 13 -3.396 -9.384 0.095 1.00 0.00 O ATOM 210 CB VAL A 13 -4.294 -6.370 0.866 1.00 0.00 C ATOM 211 CG1 VAL A 13 -4.944 -6.732 -0.462 1.00 0.00 C ATOM 212 CG2 VAL A 13 -5.286 -6.512 2.010 1.00 0.00 C ATOM 0 H VAL A 13 -2.295 -6.358 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.625 -6.984 2.091 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.980 -5.328 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.823 -6.106 -0.620 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.233 -6.569 -1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.243 -7.780 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.160 -5.891 1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.593 -7.554 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.816 -6.193 2.940 1.00 0.00 H new ATOM 337 N THR A 20 -11.840 -2.716 2.381 1.00 0.00 N ATOM 338 CA THR A 20 -10.651 -2.297 3.112 1.00 0.00 C ATOM 339 C THR A 20 -10.822 -2.526 4.610 1.00 0.00 C ATOM 340 O THR A 20 -11.614 -1.849 5.266 1.00 0.00 O ATOM 341 CB THR A 20 -10.353 -0.821 2.840 1.00 0.00 C ATOM 342 OG1 THR A 20 -10.632 -0.493 1.490 1.00 0.00 O ATOM 343 CG2 THR A 20 -8.916 -0.438 3.118 1.00 0.00 C ATOM 0 HA THR A 20 -9.812 -2.900 2.765 1.00 0.00 H new ATOM 0 HB THR A 20 -10.997 -0.267 3.523 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.237 -1.163 1.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -8.774 0.621 2.904 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.684 -0.631 4.165 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.253 -1.028 2.485 1.00 0.00 H new ATOM 351 N ASP A 21 -10.073 -3.485 5.145 1.00 0.00 N ATOM 352 CA ASP A 21 -10.140 -3.804 6.566 1.00 0.00 C ATOM 353 C ASP A 21 -8.875 -3.343 7.288 1.00 0.00 C ATOM 354 O ASP A 21 -8.906 -3.037 8.480 1.00 0.00 O ATOM 355 CB ASP A 21 -10.338 -5.310 6.763 1.00 0.00 C ATOM 356 CG ASP A 21 -11.678 -5.638 7.392 1.00 0.00 C ATOM 357 OD1 ASP A 21 -12.644 -4.882 7.159 1.00 0.00 O ATOM 358 OD2 ASP A 21 -11.760 -6.650 8.118 1.00 0.00 O ATOM 0 H ASP A 21 -9.413 -4.054 4.616 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.992 -3.275 6.993 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.259 -5.813 5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.538 -5.700 7.393 1.00 0.00 H new ATOM 363 N MET A 22 -7.765 -3.297 6.557 1.00 0.00 N ATOM 364 CA MET A 22 -6.490 -2.873 7.127 1.00 0.00 C ATOM 365 C MET A 22 -6.619 -1.517 7.817 1.00 0.00 C ATOM 366 O MET A 22 -5.898 -1.223 8.770 1.00 0.00 O ATOM 367 CB MET A 22 -5.418 -2.802 6.037 1.00 0.00 C ATOM 368 CG MET A 22 -5.139 -4.139 5.370 1.00 0.00 C ATOM 369 SD MET A 22 -3.688 -4.963 6.049 1.00 0.00 S ATOM 370 CE MET A 22 -3.672 -6.472 5.084 1.00 0.00 C ATOM 0 H MET A 22 -7.723 -3.548 5.569 1.00 0.00 H new ATOM 0 HA MET A 22 -6.195 -3.611 7.873 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.731 -2.085 5.278 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.494 -2.423 6.472 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.008 -4.787 5.486 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.997 -3.985 4.300 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.219 -7.273 5.669 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.694 -6.747 4.822 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.093 -6.316 4.174 1.00 0.00 H new ATOM 380 N CYS A 23 -7.542 -0.696 7.329 1.00 0.00 N ATOM 381 CA CYS A 23 -7.766 0.628 7.900 1.00 0.00 C ATOM 382 C CYS A 23 -8.278 0.527 9.335 1.00 0.00 C ATOM 383 O CYS A 23 -8.172 1.479 10.108 1.00 0.00 O ATOM 384 CB CYS A 23 -8.763 1.412 7.045 1.00 0.00 C ATOM 385 SG CYS A 23 -10.392 0.639 6.913 1.00 0.00 S ATOM 0 H CYS A 23 -8.147 -0.923 6.540 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.812 1.155 7.912 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -8.880 2.410 7.466 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -8.349 1.535 6.044 1.00 0.00 H new ATOM 0 HG CYS A 23 -10.328 -0.372 6.099 1.00 0.00 H new ATOM 391 N ASN A 24 -8.837 -0.628 9.686 1.00 0.00 N ATOM 392 CA ASN A 24 -9.365 -0.844 11.028 1.00 0.00 C ATOM 393 C ASN A 24 -8.324 -1.508 11.924 1.00 0.00 C ATOM 394 O ASN A 24 -8.062 -1.045 13.034 1.00 0.00 O ATOM 395 CB ASN A 24 -10.627 -1.706 10.969 1.00 0.00 C ATOM 396 CG ASN A 24 -11.472 -1.581 12.223 1.00 0.00 C ATOM 397 OD1 ASN A 24 -10.988 -2.149 13.322 1.00 0.00 O flip ATOM 398 ND2 ASN A 24 -12.546 -0.979 12.205 1.00 0.00 N flip ATOM 0 H ASN A 24 -8.936 -1.427 9.060 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.616 0.128 11.453 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.222 -1.416 10.103 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.345 -2.749 10.827 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.880 -0.558 11.338 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.102 -0.902 13.057 1.00 0.00 H new ATOM 405 N VAL A 25 -7.734 -2.594 11.435 1.00 0.00 N ATOM 406 CA VAL A 25 -6.721 -3.320 12.193 1.00 0.00 C ATOM 407 C VAL A 25 -5.543 -2.415 12.543 1.00 0.00 C ATOM 408 O VAL A 25 -4.886 -2.603 13.567 1.00 0.00 O ATOM 409 CB VAL A 25 -6.207 -4.548 11.414 1.00 0.00 C ATOM 410 CG1 VAL A 25 -7.361 -5.468 11.046 1.00 0.00 C ATOM 411 CG2 VAL A 25 -5.446 -4.117 10.168 1.00 0.00 C ATOM 0 H VAL A 25 -7.940 -2.991 10.518 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.196 -3.661 13.113 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.521 -5.098 12.058 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.979 -6.329 10.497 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.859 -5.808 11.954 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.073 -4.927 10.423 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.093 -4.999 9.634 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.106 -3.541 9.520 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.594 -3.502 10.457 1.00 0.00 H new ATOM 421 N GLY A 26 -5.283 -1.434 11.685 1.00 0.00 N ATOM 422 CA GLY A 26 -4.186 -0.512 11.919 1.00 0.00 C ATOM 423 C GLY A 26 -3.033 -0.719 10.954 1.00 0.00 C ATOM 424 O GLY A 26 -1.908 -0.301 11.225 1.00 0.00 O ATOM 0 H GLY A 26 -5.813 -1.261 10.831 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.551 0.511 11.829 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.826 -0.633 12.941 1.00 0.00 H new ATOM 428 N ALA A 27 -3.313 -1.364 9.825 1.00 0.00 N ATOM 429 CA ALA A 27 -2.290 -1.625 8.818 1.00 0.00 C ATOM 430 C ALA A 27 -2.340 -0.586 7.702 1.00 0.00 C ATOM 431 O ALA A 27 -2.020 -0.881 6.551 1.00 0.00 O ATOM 432 CB ALA A 27 -2.461 -3.024 8.246 1.00 0.00 C ATOM 0 H ALA A 27 -4.240 -1.715 9.585 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.314 -1.556 9.299 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.692 -3.207 7.496 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.369 -3.758 9.046 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.445 -3.111 7.785 1.00 0.00 H new ATOM 438 N VAL A 28 -2.744 0.632 8.051 1.00 0.00 N ATOM 439 CA VAL A 28 -2.835 1.715 7.080 1.00 0.00 C ATOM 440 C VAL A 28 -2.236 3.000 7.639 1.00 0.00 C ATOM 441 O VAL A 28 -2.814 3.634 8.522 1.00 0.00 O ATOM 442 CB VAL A 28 -4.296 1.976 6.667 1.00 0.00 C ATOM 443 CG1 VAL A 28 -4.364 3.027 5.570 1.00 0.00 C ATOM 444 CG2 VAL A 28 -4.962 0.684 6.220 1.00 0.00 C ATOM 0 H VAL A 28 -3.013 0.893 9.000 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.269 1.405 6.201 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.836 2.356 7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.404 3.197 5.293 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.928 3.959 5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.808 2.680 4.699 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.993 0.887 5.932 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.422 0.272 5.368 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.949 -0.035 7.040 1.00 0.00 H new ATOM 454 N TRP A 29 -1.074 3.381 7.119 1.00 0.00 N ATOM 455 CA TRP A 29 -0.395 4.591 7.565 1.00 0.00 C ATOM 456 C TRP A 29 0.209 5.341 6.384 1.00 0.00 C ATOM 457 O TRP A 29 1.216 4.916 5.817 1.00 0.00 O ATOM 458 CB TRP A 29 0.698 4.244 8.576 1.00 0.00 C ATOM 459 CG TRP A 29 0.178 4.006 9.961 1.00 0.00 C ATOM 460 CD1 TRP A 29 -0.668 3.012 10.360 1.00 0.00 C ATOM 461 CD2 TRP A 29 0.473 4.775 11.133 1.00 0.00 C ATOM 462 NE1 TRP A 29 -0.919 3.117 11.707 1.00 0.00 N ATOM 463 CE2 TRP A 29 -0.230 4.191 12.204 1.00 0.00 C ATOM 464 CE3 TRP A 29 1.263 5.902 11.380 1.00 0.00 C ATOM 465 CZ2 TRP A 29 -0.165 4.696 13.501 1.00 0.00 C ATOM 466 CZ3 TRP A 29 1.326 6.402 12.667 1.00 0.00 C ATOM 467 CH2 TRP A 29 0.616 5.800 13.713 1.00 0.00 C ATOM 0 H TRP A 29 -0.583 2.868 6.387 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.132 5.236 8.044 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.226 3.353 8.237 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.426 5.055 8.604 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -1.080 2.253 9.711 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -1.521 2.496 12.248 1.00 0.00 H new ATOM 0 HE3 TRP A 29 1.814 6.373 10.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.711 4.233 14.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.933 7.272 12.869 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.686 6.215 14.708 1.00 0.00 H new ATOM 478 N LEU A 30 -0.411 6.456 6.020 1.00 0.00 N ATOM 479 CA LEU A 30 0.065 7.268 4.906 1.00 0.00 C ATOM 480 C LEU A 30 1.077 8.304 5.384 1.00 0.00 C ATOM 481 O LEU A 30 0.779 9.123 6.253 1.00 0.00 O ATOM 482 CB LEU A 30 -1.111 7.961 4.214 1.00 0.00 C ATOM 483 CG LEU A 30 -1.224 7.696 2.711 1.00 0.00 C ATOM 484 CD1 LEU A 30 -2.683 7.617 2.291 1.00 0.00 C ATOM 485 CD2 LEU A 30 -0.498 8.777 1.924 1.00 0.00 C ATOM 0 H LEU A 30 -1.246 6.820 6.480 1.00 0.00 H new ATOM 0 HA LEU A 30 0.558 6.610 4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.036 7.641 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.024 9.036 4.373 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.753 6.737 2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.743 7.428 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.174 6.807 2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.180 8.559 2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.588 8.573 0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.940 9.748 2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.555 8.785 2.204 1.00 0.00 H new ATOM 497 N ASN A 31 2.277 8.262 4.810 1.00 0.00 N ATOM 498 CA ASN A 31 3.337 9.196 5.175 1.00 0.00 C ATOM 499 C ASN A 31 3.846 8.917 6.587 1.00 0.00 C ATOM 500 O ASN A 31 4.986 8.493 6.774 1.00 0.00 O ATOM 501 CB ASN A 31 2.838 10.641 5.072 1.00 0.00 C ATOM 502 CG ASN A 31 3.757 11.512 4.239 1.00 0.00 C ATOM 503 OD1 ASN A 31 3.302 12.328 3.439 1.00 0.00 O ATOM 504 ND2 ASN A 31 5.062 11.343 4.424 1.00 0.00 N ATOM 0 H ASN A 31 2.539 7.590 4.089 1.00 0.00 H new ATOM 0 HA ASN A 31 4.163 9.058 4.477 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.840 10.647 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.749 11.064 6.073 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.729 11.902 3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.397 10.655 5.098 1.00 0.00 H new ATOM 511 N GLY A 32 2.991 9.159 7.577 1.00 0.00 N ATOM 512 CA GLY A 32 3.373 8.927 8.957 1.00 0.00 C ATOM 513 C GLY A 32 2.425 9.585 9.940 1.00 0.00 C ATOM 514 O GLY A 32 2.857 10.292 10.851 1.00 0.00 O ATOM 0 H GLY A 32 2.042 9.511 7.447 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.402 7.854 9.147 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.382 9.307 9.120 1.00 0.00 H new ATOM 518 N SER A 33 1.129 9.353 9.758 1.00 0.00 N ATOM 519 CA SER A 33 0.118 9.929 10.637 1.00 0.00 C ATOM 520 C SER A 33 -1.188 9.146 10.555 1.00 0.00 C ATOM 521 O SER A 33 -2.270 9.700 10.753 1.00 0.00 O ATOM 522 CB SER A 33 -0.129 11.394 10.274 1.00 0.00 C ATOM 523 OG SER A 33 1.055 12.161 10.410 1.00 0.00 O ATOM 0 H SER A 33 0.754 8.770 9.010 1.00 0.00 H new ATOM 0 HA SER A 33 0.490 9.872 11.660 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.494 11.461 9.249 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.908 11.805 10.917 1.00 0.00 H new ATOM 0 HG SER A 33 1.710 11.660 10.940 1.00 0.00 H new ATOM 529 N CYS A 34 -1.082 7.853 10.260 1.00 0.00 N ATOM 530 CA CYS A 34 -2.255 6.995 10.152 1.00 0.00 C ATOM 531 C CYS A 34 -3.191 7.488 9.054 1.00 0.00 C ATOM 532 O CYS A 34 -3.153 8.657 8.670 1.00 0.00 O ATOM 533 CB CYS A 34 -3.000 6.943 11.487 1.00 0.00 C ATOM 534 SG CYS A 34 -4.078 5.503 11.676 1.00 0.00 S ATOM 0 H CYS A 34 -0.195 7.378 10.092 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.917 5.992 9.893 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.271 6.947 12.298 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.599 7.848 11.592 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.662 5.547 12.837 1.00 0.00 H new ATOM 540 N ALA A 35 -4.032 6.589 8.552 1.00 0.00 N ATOM 541 CA ALA A 35 -4.977 6.933 7.498 1.00 0.00 C ATOM 542 C ALA A 35 -6.137 5.944 7.456 1.00 0.00 C ATOM 543 O ALA A 35 -6.054 4.850 8.014 1.00 0.00 O ATOM 544 CB ALA A 35 -4.272 6.979 6.150 1.00 0.00 C ATOM 0 H ALA A 35 -4.077 5.617 8.859 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.383 7.921 7.717 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.991 7.237 5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.482 7.730 6.178 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.838 6.003 5.933 1.00 0.00 H new ATOM 550 N LYS A 36 -7.219 6.336 6.791 1.00 0.00 N ATOM 551 CA LYS A 36 -8.398 5.486 6.675 1.00 0.00 C ATOM 552 C LYS A 36 -8.405 4.750 5.337 1.00 0.00 C ATOM 553 O LYS A 36 -7.380 4.663 4.662 1.00 0.00 O ATOM 554 CB LYS A 36 -9.670 6.324 6.823 1.00 0.00 C ATOM 555 CG LYS A 36 -10.758 5.638 7.632 1.00 0.00 C ATOM 556 CD LYS A 36 -12.123 5.796 6.981 1.00 0.00 C ATOM 557 CE LYS A 36 -13.062 4.668 7.374 1.00 0.00 C ATOM 558 NZ LYS A 36 -13.880 4.200 6.223 1.00 0.00 N ATOM 0 H LYS A 36 -7.303 7.239 6.324 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.367 4.745 7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.418 7.272 7.299 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -10.058 6.558 5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.523 4.578 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.783 6.057 8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.558 6.752 7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.010 5.816 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -12.482 3.834 7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -13.721 5.006 8.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -14.507 3.430 6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.453 4.989 5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -13.253 3.853 5.469 1.00 0.00 H new ATOM 572 N ALA A 37 -9.567 4.223 4.959 1.00 0.00 N ATOM 573 CA ALA A 37 -9.705 3.496 3.702 1.00 0.00 C ATOM 574 C ALA A 37 -10.199 4.412 2.586 1.00 0.00 C ATOM 575 O ALA A 37 -10.842 3.959 1.640 1.00 0.00 O ATOM 576 CB ALA A 37 -10.649 2.318 3.877 1.00 0.00 C ATOM 0 H ALA A 37 -10.426 4.286 5.506 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.721 3.122 3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -10.743 1.784 2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.253 1.644 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -11.629 2.680 4.188 1.00 0.00 H new ATOM 582 N SER A 38 -9.895 5.700 2.703 1.00 0.00 N ATOM 583 CA SER A 38 -10.308 6.678 1.703 1.00 0.00 C ATOM 584 C SER A 38 -9.295 7.812 1.600 1.00 0.00 C ATOM 585 O SER A 38 -9.644 8.940 1.251 1.00 0.00 O ATOM 586 CB SER A 38 -11.685 7.245 2.051 1.00 0.00 C ATOM 587 OG SER A 38 -12.721 6.411 1.559 1.00 0.00 O ATOM 0 H SER A 38 -9.364 6.091 3.481 1.00 0.00 H new ATOM 0 HA SER A 38 -10.362 6.172 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.778 7.345 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.787 8.245 1.628 1.00 0.00 H new ATOM 0 HG SER A 38 -12.389 5.493 1.472 1.00 0.00 H new ATOM 593 N LYS A 39 -8.039 7.508 1.908 1.00 0.00 N ATOM 594 CA LYS A 39 -6.978 8.506 1.850 1.00 0.00 C ATOM 595 C LYS A 39 -6.151 8.348 0.578 1.00 0.00 C ATOM 596 O LYS A 39 -5.627 7.270 0.296 1.00 0.00 O ATOM 597 CB LYS A 39 -6.074 8.391 3.082 1.00 0.00 C ATOM 598 CG LYS A 39 -6.123 9.611 3.988 1.00 0.00 C ATOM 599 CD LYS A 39 -4.772 9.883 4.630 1.00 0.00 C ATOM 600 CE LYS A 39 -4.503 11.373 4.761 1.00 0.00 C ATOM 601 NZ LYS A 39 -4.408 11.798 6.185 1.00 0.00 N ATOM 0 H LYS A 39 -7.731 6.580 2.200 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.440 9.493 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.365 7.511 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.046 8.233 2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.435 10.482 3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.872 9.459 4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.737 9.419 5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.985 9.422 4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.575 11.621 4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.300 11.930 4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.224 12.821 6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.302 11.585 6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.631 11.285 6.649 1.00 0.00 H new ATOM 615 N GLU A 40 -6.038 9.430 -0.187 1.00 0.00 N ATOM 616 CA GLU A 40 -5.274 9.411 -1.430 1.00 0.00 C ATOM 617 C GLU A 40 -3.776 9.382 -1.146 1.00 0.00 C ATOM 618 O GLU A 40 -3.318 9.885 -0.120 1.00 0.00 O ATOM 619 CB GLU A 40 -5.620 10.630 -2.285 1.00 0.00 C ATOM 620 CG GLU A 40 -5.525 11.948 -1.532 1.00 0.00 C ATOM 621 CD GLU A 40 -6.819 12.738 -1.570 1.00 0.00 C ATOM 622 OE1 GLU A 40 -7.898 12.111 -1.572 1.00 0.00 O ATOM 623 OE2 GLU A 40 -6.753 13.985 -1.599 1.00 0.00 O ATOM 0 H GLU A 40 -6.465 10.330 0.032 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.540 8.506 -1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.950 10.663 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.632 10.515 -2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.255 11.750 -0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.724 12.550 -1.961 1.00 0.00 H new ATOM 630 N VAL A 41 -3.015 8.790 -2.062 1.00 0.00 N ATOM 631 CA VAL A 41 -1.569 8.696 -1.910 1.00 0.00 C ATOM 632 C VAL A 41 -0.849 9.482 -3.001 1.00 0.00 C ATOM 633 O VAL A 41 -1.410 9.743 -4.065 1.00 0.00 O ATOM 634 CB VAL A 41 -1.092 7.232 -1.949 1.00 0.00 C ATOM 635 CG1 VAL A 41 -1.538 6.491 -0.698 1.00 0.00 C ATOM 636 CG2 VAL A 41 -1.604 6.537 -3.202 1.00 0.00 C ATOM 0 H VAL A 41 -3.377 8.368 -2.917 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.326 9.123 -0.937 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.002 7.224 -1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.192 5.458 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.116 6.976 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.626 6.506 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.257 5.504 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.694 6.554 -3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.228 7.055 -4.085 1.00 0.00 H new ATOM 646 N LYS A 42 0.397 9.856 -2.729 1.00 0.00 N ATOM 647 CA LYS A 42 1.195 10.613 -3.687 1.00 0.00 C ATOM 648 C LYS A 42 2.535 9.927 -3.937 1.00 0.00 C ATOM 649 O LYS A 42 2.811 8.863 -3.384 1.00 0.00 O ATOM 650 CB LYS A 42 1.425 12.037 -3.178 1.00 0.00 C ATOM 651 CG LYS A 42 0.163 12.883 -3.148 1.00 0.00 C ATOM 652 CD LYS A 42 0.453 14.331 -3.513 1.00 0.00 C ATOM 653 CE LYS A 42 0.632 14.502 -5.013 1.00 0.00 C ATOM 654 NZ LYS A 42 -0.650 14.326 -5.749 1.00 0.00 N ATOM 0 H LYS A 42 0.876 9.647 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 42 0.646 10.656 -4.628 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.846 11.991 -2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.165 12.526 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.569 12.471 -3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.282 12.839 -2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.364 14.965 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.354 14.664 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.036 15.493 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.361 13.778 -5.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.553 14.708 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.885 13.314 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.409 14.832 -5.250 1.00 0.00 H new ATOM 668 N ALA A 43 3.363 10.542 -4.775 1.00 0.00 N ATOM 669 CA ALA A 43 4.672 9.988 -5.095 1.00 0.00 C ATOM 670 C ALA A 43 5.715 10.409 -4.066 1.00 0.00 C ATOM 671 O ALA A 43 5.737 11.557 -3.624 1.00 0.00 O ATOM 672 CB ALA A 43 5.100 10.419 -6.490 1.00 0.00 C ATOM 0 H ALA A 43 3.151 11.423 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 43 4.594 8.901 -5.069 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.080 9.998 -6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.374 10.061 -7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.153 11.507 -6.534 1.00 0.00 H new ATOM 678 N GLY A 44 6.576 9.471 -3.689 1.00 0.00 N ATOM 679 CA GLY A 44 7.611 9.761 -2.714 1.00 0.00 C ATOM 680 C GLY A 44 7.079 9.787 -1.294 1.00 0.00 C ATOM 681 O GLY A 44 7.623 10.477 -0.433 1.00 0.00 O ATOM 0 H GLY A 44 6.576 8.514 -4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.398 9.011 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.065 10.724 -2.946 1.00 0.00 H new ATOM 685 N ASP A 45 6.013 9.031 -1.051 1.00 0.00 N ATOM 686 CA ASP A 45 5.407 8.968 0.274 1.00 0.00 C ATOM 687 C ASP A 45 5.776 7.666 0.978 1.00 0.00 C ATOM 688 O ASP A 45 6.284 6.735 0.354 1.00 0.00 O ATOM 689 CB ASP A 45 3.885 9.093 0.168 1.00 0.00 C ATOM 690 CG ASP A 45 3.312 10.059 1.187 1.00 0.00 C ATOM 691 OD1 ASP A 45 3.589 11.271 1.078 1.00 0.00 O ATOM 692 OD2 ASP A 45 2.586 9.601 2.095 1.00 0.00 O ATOM 0 H ASP A 45 5.551 8.454 -1.754 1.00 0.00 H new ATOM 0 HA ASP A 45 5.792 9.800 0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.620 9.427 -0.835 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.432 8.111 0.307 1.00 0.00 H new ATOM 697 N THR A 46 5.522 7.609 2.281 1.00 0.00 N ATOM 698 CA THR A 46 5.830 6.421 3.068 1.00 0.00 C ATOM 699 C THR A 46 4.570 5.606 3.342 1.00 0.00 C ATOM 700 O THR A 46 3.550 6.146 3.771 1.00 0.00 O ATOM 701 CB THR A 46 6.493 6.817 4.388 1.00 0.00 C ATOM 702 OG1 THR A 46 7.670 7.569 4.151 1.00 0.00 O ATOM 703 CG2 THR A 46 6.871 5.629 5.246 1.00 0.00 C ATOM 0 H THR A 46 5.104 8.371 2.814 1.00 0.00 H new ATOM 0 HA THR A 46 6.520 5.804 2.493 1.00 0.00 H new ATOM 0 HB THR A 46 5.748 7.408 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 46 8.079 7.815 5.007 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.336 5.979 6.167 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.976 5.055 5.487 1.00 0.00 H new ATOM 0 HG23 THR A 46 7.573 4.996 4.703 1.00 0.00 H new ATOM 711 N ILE A 47 4.649 4.303 3.093 1.00 0.00 N ATOM 712 CA ILE A 47 3.519 3.410 3.316 1.00 0.00 C ATOM 713 C ILE A 47 3.828 2.402 4.417 1.00 0.00 C ATOM 714 O ILE A 47 4.502 1.398 4.182 1.00 0.00 O ATOM 715 CB ILE A 47 3.140 2.654 2.025 1.00 0.00 C ATOM 716 CG1 ILE A 47 2.830 3.644 0.903 1.00 0.00 C ATOM 717 CG2 ILE A 47 1.950 1.735 2.271 1.00 0.00 C ATOM 718 CD1 ILE A 47 1.608 4.496 1.170 1.00 0.00 C ATOM 0 H ILE A 47 5.486 3.842 2.736 1.00 0.00 H new ATOM 0 HA ILE A 47 2.676 4.029 3.623 1.00 0.00 H new ATOM 0 HB ILE A 47 3.988 2.040 1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 47 3.692 4.295 0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.683 3.093 -0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.698 1.211 1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.205 1.009 3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.095 2.327 2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.448 5.175 0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.735 3.854 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.759 5.074 2.082 1.00 0.00 H new ATOM 730 N SER A 48 3.332 2.674 5.619 1.00 0.00 N ATOM 731 CA SER A 48 3.556 1.789 6.756 1.00 0.00 C ATOM 732 C SER A 48 2.493 0.697 6.811 1.00 0.00 C ATOM 733 O SER A 48 1.344 0.914 6.425 1.00 0.00 O ATOM 734 CB SER A 48 3.556 2.589 8.060 1.00 0.00 C ATOM 735 OG SER A 48 4.864 2.685 8.599 1.00 0.00 O ATOM 0 H SER A 48 2.772 3.500 5.831 1.00 0.00 H new ATOM 0 HA SER A 48 4.530 1.315 6.632 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.160 3.588 7.878 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.895 2.111 8.783 1.00 0.00 H new ATOM 0 HG SER A 48 4.838 3.202 9.431 1.00 0.00 H new ATOM 741 N LEU A 49 2.884 -0.477 7.292 1.00 0.00 N ATOM 742 CA LEU A 49 1.967 -1.605 7.397 1.00 0.00 C ATOM 743 C LEU A 49 2.048 -2.241 8.781 1.00 0.00 C ATOM 744 O LEU A 49 3.082 -2.173 9.446 1.00 0.00 O ATOM 745 CB LEU A 49 2.283 -2.647 6.322 1.00 0.00 C ATOM 746 CG LEU A 49 1.427 -2.553 5.057 1.00 0.00 C ATOM 747 CD1 LEU A 49 -0.017 -2.915 5.364 1.00 0.00 C ATOM 748 CD2 LEU A 49 1.513 -1.156 4.460 1.00 0.00 C ATOM 0 H LEU A 49 3.831 -0.673 7.616 1.00 0.00 H new ATOM 0 HA LEU A 49 0.953 -1.235 7.246 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.332 -2.550 6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 49 2.159 -3.640 6.753 1.00 0.00 H new ATOM 0 HG LEU A 49 1.811 -3.264 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.612 -2.843 4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.063 -3.934 5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.413 -2.228 6.112 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.899 -1.106 3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.153 -0.427 5.186 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.549 -0.933 4.204 1.00 0.00 H new ATOM 760 N HIS A 50 0.953 -2.856 9.210 1.00 0.00 N ATOM 761 CA HIS A 50 0.903 -3.503 10.517 1.00 0.00 C ATOM 762 C HIS A 50 0.964 -5.021 10.379 1.00 0.00 C ATOM 763 O HIS A 50 0.168 -5.622 9.658 1.00 0.00 O ATOM 764 CB HIS A 50 -0.370 -3.097 11.260 1.00 0.00 C ATOM 765 CG HIS A 50 -0.290 -3.306 12.741 1.00 0.00 C ATOM 766 ND1 HIS A 50 0.496 -2.532 13.568 1.00 0.00 N ATOM 767 CD2 HIS A 50 -0.904 -4.208 13.543 1.00 0.00 C ATOM 768 CE1 HIS A 50 0.363 -2.949 14.815 1.00 0.00 C ATOM 769 NE2 HIS A 50 -0.481 -3.964 14.827 1.00 0.00 N ATOM 0 H HIS A 50 0.088 -2.921 8.673 1.00 0.00 H new ATOM 0 HA HIS A 50 1.771 -3.176 11.089 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.578 -2.046 11.060 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.210 -3.669 10.865 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.597 -4.976 13.231 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.860 -2.531 15.678 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.772 -4.483 15.655 1.00 0.00 H new ATOM 778 N TYR A 51 1.914 -5.633 11.078 1.00 0.00 N ATOM 779 CA TYR A 51 2.081 -7.081 11.037 1.00 0.00 C ATOM 780 C TYR A 51 2.236 -7.648 12.444 1.00 0.00 C ATOM 781 O TYR A 51 2.167 -6.916 13.430 1.00 0.00 O ATOM 782 CB TYR A 51 3.299 -7.451 10.187 1.00 0.00 C ATOM 783 CG TYR A 51 3.021 -7.459 8.701 1.00 0.00 C ATOM 784 CD1 TYR A 51 3.027 -6.280 7.967 1.00 0.00 C ATOM 785 CD2 TYR A 51 2.753 -8.647 8.032 1.00 0.00 C ATOM 786 CE1 TYR A 51 2.772 -6.284 6.609 1.00 0.00 C ATOM 787 CE2 TYR A 51 2.499 -8.659 6.674 1.00 0.00 C ATOM 788 CZ TYR A 51 2.510 -7.475 5.967 1.00 0.00 C ATOM 789 OH TYR A 51 2.257 -7.483 4.615 1.00 0.00 O ATOM 0 H TYR A 51 2.580 -5.149 11.680 1.00 0.00 H new ATOM 0 HA TYR A 51 1.188 -7.514 10.586 1.00 0.00 H new ATOM 0 HB2 TYR A 51 4.104 -6.745 10.394 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.655 -8.437 10.487 1.00 0.00 H new ATOM 0 HD1 TYR A 51 3.234 -5.345 8.466 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.743 -9.576 8.583 1.00 0.00 H new ATOM 0 HE1 TYR A 51 2.778 -5.358 6.053 1.00 0.00 H new ATOM 0 HE2 TYR A 51 2.293 -9.591 6.169 1.00 0.00 H new ATOM 0 HH TYR A 51 2.093 -8.402 4.318 1.00 0.00 H new ATOM 799 N LEU A 52 2.448 -8.957 12.529 1.00 0.00 N ATOM 800 CA LEU A 52 2.615 -9.622 13.817 1.00 0.00 C ATOM 801 C LEU A 52 4.078 -9.613 14.244 1.00 0.00 C ATOM 802 O LEU A 52 4.390 -9.489 15.428 1.00 0.00 O ATOM 803 CB LEU A 52 2.100 -11.062 13.746 1.00 0.00 C ATOM 804 CG LEU A 52 0.850 -11.262 12.889 1.00 0.00 C ATOM 805 CD1 LEU A 52 0.662 -12.734 12.556 1.00 0.00 C ATOM 806 CD2 LEU A 52 -0.378 -10.714 13.602 1.00 0.00 C ATOM 0 H LEU A 52 2.508 -9.578 11.722 1.00 0.00 H new ATOM 0 HA LEU A 52 2.033 -9.075 14.559 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.895 -11.697 13.355 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.886 -11.405 14.758 1.00 0.00 H new ATOM 0 HG LEU A 52 0.980 -10.713 11.956 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.233 -12.858 11.946 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.530 -13.096 12.005 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.553 -13.305 13.478 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.259 -10.865 12.978 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.511 -11.236 14.550 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.244 -9.649 13.790 1.00 0.00 H new ATOM 818 N LYS A 53 4.973 -9.745 13.270 1.00 0.00 N ATOM 819 CA LYS A 53 6.404 -9.751 13.542 1.00 0.00 C ATOM 820 C LYS A 53 6.929 -8.332 13.740 1.00 0.00 C ATOM 821 O LYS A 53 7.938 -8.122 14.415 1.00 0.00 O ATOM 822 CB LYS A 53 7.160 -10.432 12.399 1.00 0.00 C ATOM 823 CG LYS A 53 6.770 -9.919 11.022 1.00 0.00 C ATOM 824 CD LYS A 53 5.769 -10.841 10.342 1.00 0.00 C ATOM 825 CE LYS A 53 6.328 -11.420 9.051 1.00 0.00 C ATOM 826 NZ LYS A 53 5.968 -12.855 8.884 1.00 0.00 N ATOM 0 H LYS A 53 4.731 -9.849 12.285 1.00 0.00 H new ATOM 0 HA LYS A 53 6.569 -10.311 14.462 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.230 -10.284 12.543 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.978 -11.506 12.443 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.342 -8.921 11.113 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.661 -9.828 10.401 1.00 0.00 H new ATOM 0 HD2 LYS A 53 5.502 -11.652 11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 53 4.853 -10.290 10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.949 -10.850 8.203 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.413 -11.315 9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.368 -13.212 7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.352 -13.404 9.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.933 -12.953 8.863 1.00 0.00 H new ATOM 840 N GLY A 54 6.241 -7.359 13.147 1.00 0.00 N ATOM 841 CA GLY A 54 6.658 -5.975 13.274 1.00 0.00 C ATOM 842 C GLY A 54 6.086 -5.093 12.181 1.00 0.00 C ATOM 843 O GLY A 54 4.920 -5.229 11.810 1.00 0.00 O ATOM 0 H GLY A 54 5.404 -7.505 12.582 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.345 -5.593 14.246 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.746 -5.923 13.246 1.00 0.00 H new ATOM 847 N ILE A 55 6.909 -4.186 11.666 1.00 0.00 N ATOM 848 CA ILE A 55 6.482 -3.276 10.610 1.00 0.00 C ATOM 849 C ILE A 55 7.427 -3.340 9.414 1.00 0.00 C ATOM 850 O ILE A 55 8.620 -3.603 9.567 1.00 0.00 O ATOM 851 CB ILE A 55 6.409 -1.822 11.117 1.00 0.00 C ATOM 852 CG1 ILE A 55 5.576 -1.748 12.399 1.00 0.00 C ATOM 853 CG2 ILE A 55 5.824 -0.913 10.046 1.00 0.00 C ATOM 854 CD1 ILE A 55 6.320 -2.213 13.631 1.00 0.00 C ATOM 0 H ILE A 55 7.877 -4.062 11.963 1.00 0.00 H new ATOM 0 HA ILE A 55 5.487 -3.595 10.300 1.00 0.00 H new ATOM 0 HB ILE A 55 7.420 -1.481 11.341 1.00 0.00 H new ATOM 0 HG12 ILE A 55 5.247 -0.720 12.550 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.679 -2.355 12.275 1.00 0.00 H new ATOM 0 HG21 ILE A 55 5.780 0.110 10.421 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.453 -0.946 9.157 1.00 0.00 H new ATOM 0 HG23 ILE A 55 4.819 -1.250 9.792 1.00 0.00 H new ATOM 0 HD11 ILE A 55 5.669 -2.133 14.501 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.626 -3.251 13.501 1.00 0.00 H new ATOM 0 HD13 ILE A 55 7.202 -1.591 13.780 1.00 0.00 H new ATOM 866 N GLU A 56 6.886 -3.099 8.225 1.00 0.00 N ATOM 867 CA GLU A 56 7.680 -3.129 7.002 1.00 0.00 C ATOM 868 C GLU A 56 8.092 -1.721 6.584 1.00 0.00 C ATOM 869 O GLU A 56 9.271 -1.451 6.352 1.00 0.00 O ATOM 870 CB GLU A 56 6.892 -3.797 5.875 1.00 0.00 C ATOM 871 CG GLU A 56 6.657 -5.283 6.094 1.00 0.00 C ATOM 872 CD GLU A 56 7.574 -6.150 5.254 1.00 0.00 C ATOM 873 OE1 GLU A 56 8.803 -5.940 5.306 1.00 0.00 O ATOM 874 OE2 GLU A 56 7.062 -7.039 4.542 1.00 0.00 O ATOM 0 H GLU A 56 5.900 -2.880 8.082 1.00 0.00 H new ATOM 0 HA GLU A 56 8.582 -3.708 7.199 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.929 -3.297 5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.428 -3.657 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.805 -5.519 7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.620 -5.522 5.857 1.00 0.00 H new ATOM 881 N GLU A 57 7.113 -0.827 6.488 1.00 0.00 N ATOM 882 CA GLU A 57 7.371 0.555 6.097 1.00 0.00 C ATOM 883 C GLU A 57 7.919 0.627 4.675 1.00 0.00 C ATOM 884 O GLU A 57 9.095 0.354 4.438 1.00 0.00 O ATOM 885 CB GLU A 57 8.356 1.208 7.070 1.00 0.00 C ATOM 886 CG GLU A 57 8.219 2.720 7.150 1.00 0.00 C ATOM 887 CD GLU A 57 9.537 3.410 7.437 1.00 0.00 C ATOM 888 OE1 GLU A 57 10.595 2.813 7.146 1.00 0.00 O ATOM 889 OE2 GLU A 57 9.512 4.549 7.951 1.00 0.00 O ATOM 0 H GLU A 57 6.132 -1.035 6.676 1.00 0.00 H new ATOM 0 HA GLU A 57 6.426 1.097 6.130 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.207 0.785 8.063 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.373 0.959 6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.814 3.095 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.502 2.975 7.930 1.00 0.00 H new ATOM 896 N TYR A 58 7.057 0.997 3.734 1.00 0.00 N ATOM 897 CA TYR A 58 7.452 1.108 2.334 1.00 0.00 C ATOM 898 C TYR A 58 7.497 2.568 1.896 1.00 0.00 C ATOM 899 O TYR A 58 7.220 3.472 2.684 1.00 0.00 O ATOM 900 CB TYR A 58 6.486 0.328 1.440 1.00 0.00 C ATOM 901 CG TYR A 58 6.316 -1.118 1.842 1.00 0.00 C ATOM 902 CD1 TYR A 58 5.554 -1.469 2.950 1.00 0.00 C ATOM 903 CD2 TYR A 58 6.917 -2.134 1.111 1.00 0.00 C ATOM 904 CE1 TYR A 58 5.397 -2.792 3.317 1.00 0.00 C ATOM 905 CE2 TYR A 58 6.765 -3.460 1.471 1.00 0.00 C ATOM 906 CZ TYR A 58 6.005 -3.783 2.576 1.00 0.00 C ATOM 907 OH TYR A 58 5.851 -5.101 2.938 1.00 0.00 O ATOM 0 H TYR A 58 6.080 1.225 3.915 1.00 0.00 H new ATOM 0 HA TYR A 58 8.451 0.683 2.233 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.512 0.818 1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 58 6.844 0.370 0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.077 -0.695 3.534 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.514 -1.884 0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.801 -3.048 4.180 1.00 0.00 H new ATOM 0 HE2 TYR A 58 7.238 -4.238 0.891 1.00 0.00 H new ATOM 0 HH TYR A 58 6.343 -5.672 2.311 1.00 0.00 H new ATOM 917 N THR A 59 7.845 2.789 0.633 1.00 0.00 N ATOM 918 CA THR A 59 7.924 4.138 0.085 1.00 0.00 C ATOM 919 C THR A 59 7.422 4.168 -1.354 1.00 0.00 C ATOM 920 O THR A 59 7.876 3.392 -2.195 1.00 0.00 O ATOM 921 CB THR A 59 9.364 4.653 0.147 1.00 0.00 C ATOM 922 OG1 THR A 59 9.829 4.680 1.485 1.00 0.00 O ATOM 923 CG2 THR A 59 9.529 6.044 -0.425 1.00 0.00 C ATOM 0 H THR A 59 8.077 2.050 -0.031 1.00 0.00 H new ATOM 0 HA THR A 59 7.288 4.787 0.687 1.00 0.00 H new ATOM 0 HB THR A 59 9.945 3.958 -0.460 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.486 5.399 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 59 10.573 6.347 -0.349 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.226 6.045 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.907 6.743 0.134 1.00 0.00 H new ATOM 931 N ILE A 60 6.485 5.068 -1.633 1.00 0.00 N ATOM 932 CA ILE A 60 5.928 5.194 -2.974 1.00 0.00 C ATOM 933 C ILE A 60 6.898 5.912 -3.903 1.00 0.00 C ATOM 934 O ILE A 60 7.362 7.012 -3.605 1.00 0.00 O ATOM 935 CB ILE A 60 4.588 5.956 -2.961 1.00 0.00 C ATOM 936 CG1 ILE A 60 3.673 5.408 -1.864 1.00 0.00 C ATOM 937 CG2 ILE A 60 3.912 5.860 -4.321 1.00 0.00 C ATOM 938 CD1 ILE A 60 2.372 6.169 -1.727 1.00 0.00 C ATOM 0 H ILE A 60 6.097 5.719 -0.950 1.00 0.00 H new ATOM 0 HA ILE A 60 5.756 4.182 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 60 4.787 7.007 -2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.452 4.362 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.203 5.436 -0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 60 2.967 6.403 -4.297 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.561 6.295 -5.081 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.723 4.814 -4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.773 5.726 -0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.583 7.211 -1.485 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.821 6.119 -2.666 1.00 0.00 H new ATOM 950 N LEU A 61 7.203 5.280 -5.030 1.00 0.00 N ATOM 951 CA LEU A 61 8.122 5.854 -6.005 1.00 0.00 C ATOM 952 C LEU A 61 7.371 6.638 -7.080 1.00 0.00 C ATOM 953 O LEU A 61 7.968 7.428 -7.811 1.00 0.00 O ATOM 954 CB LEU A 61 8.963 4.751 -6.650 1.00 0.00 C ATOM 955 CG LEU A 61 9.800 3.921 -5.673 1.00 0.00 C ATOM 956 CD1 LEU A 61 9.229 2.518 -5.538 1.00 0.00 C ATOM 957 CD2 LEU A 61 11.253 3.867 -6.122 1.00 0.00 C ATOM 0 H LEU A 61 6.827 4.369 -5.291 1.00 0.00 H new ATOM 0 HA LEU A 61 8.780 6.546 -5.480 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.299 4.081 -7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.631 5.205 -7.382 1.00 0.00 H new ATOM 0 HG LEU A 61 9.762 4.402 -4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.837 1.943 -4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.206 2.576 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.234 2.028 -6.512 1.00 0.00 H new ATOM 0 HD21 LEU A 61 11.831 3.273 -5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 61 11.312 3.412 -7.111 1.00 0.00 H new ATOM 0 HD23 LEU A 61 11.659 4.878 -6.163 1.00 0.00 H new ATOM 969 N GLN A 62 6.063 6.416 -7.174 1.00 0.00 N ATOM 970 CA GLN A 62 5.240 7.106 -8.163 1.00 0.00 C ATOM 971 C GLN A 62 3.778 6.689 -8.043 1.00 0.00 C ATOM 972 O GLN A 62 3.447 5.743 -7.327 1.00 0.00 O ATOM 973 CB GLN A 62 5.751 6.815 -9.576 1.00 0.00 C ATOM 974 CG GLN A 62 5.768 8.038 -10.479 1.00 0.00 C ATOM 975 CD GLN A 62 5.726 7.676 -11.951 1.00 0.00 C ATOM 976 OE1 GLN A 62 6.087 6.566 -12.340 1.00 0.00 O ATOM 977 NE2 GLN A 62 5.286 8.616 -12.779 1.00 0.00 N ATOM 0 H GLN A 62 5.551 5.765 -6.579 1.00 0.00 H new ATOM 0 HA GLN A 62 5.310 8.177 -7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 62 6.760 6.406 -9.512 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.124 6.047 -10.029 1.00 0.00 H new ATOM 0 HG2 GLN A 62 4.915 8.673 -10.240 1.00 0.00 H new ATOM 0 HG3 GLN A 62 6.666 8.622 -10.278 1.00 0.00 H new ATOM 0 HE21 GLN A 62 4.997 9.523 -12.413 1.00 0.00 H new ATOM 0 HE22 GLN A 62 5.237 8.431 -13.781 1.00 0.00 H new ATOM 986 N ILE A 63 2.906 7.402 -8.749 1.00 0.00 N ATOM 987 CA ILE A 63 1.479 7.109 -8.723 1.00 0.00 C ATOM 988 C ILE A 63 0.916 6.998 -10.139 1.00 0.00 C ATOM 989 O ILE A 63 0.530 8.000 -10.741 1.00 0.00 O ATOM 990 CB ILE A 63 0.697 8.195 -7.958 1.00 0.00 C ATOM 991 CG1 ILE A 63 1.337 8.446 -6.592 1.00 0.00 C ATOM 992 CG2 ILE A 63 -0.760 7.788 -7.802 1.00 0.00 C ATOM 993 CD1 ILE A 63 1.302 7.241 -5.677 1.00 0.00 C ATOM 0 H ILE A 63 3.164 8.187 -9.346 1.00 0.00 H new ATOM 0 HA ILE A 63 1.360 6.155 -8.209 1.00 0.00 H new ATOM 0 HB ILE A 63 0.734 9.122 -8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.373 8.753 -6.736 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.824 9.276 -6.106 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.299 8.565 -7.260 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.208 7.655 -8.787 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.819 6.851 -7.247 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.773 7.492 -4.727 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.267 6.947 -5.502 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.841 6.415 -6.142 1.00 0.00 H new ATOM 1005 N PRO A 64 0.863 5.774 -10.692 1.00 0.00 N ATOM 1006 CA PRO A 64 0.344 5.541 -12.044 1.00 0.00 C ATOM 1007 C PRO A 64 -1.161 5.770 -12.141 1.00 0.00 C ATOM 1008 O PRO A 64 -1.716 5.854 -13.238 1.00 0.00 O ATOM 1009 CB PRO A 64 0.680 4.073 -12.308 1.00 0.00 C ATOM 1010 CG PRO A 64 0.764 3.454 -10.956 1.00 0.00 C ATOM 1011 CD PRO A 64 1.303 4.523 -10.046 1.00 0.00 C ATOM 0 HA PRO A 64 0.780 6.229 -12.768 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -0.088 3.594 -12.915 1.00 0.00 H new ATOM 0 HB3 PRO A 64 1.622 3.973 -12.848 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -0.216 3.113 -10.621 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.419 2.582 -10.965 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.904 4.430 -9.036 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.389 4.472 -9.965 1.00 0.00 H new ATOM 1019 N ALA A 65 -1.819 5.869 -10.991 1.00 0.00 N ATOM 1020 CA ALA A 65 -3.260 6.088 -10.951 1.00 0.00 C ATOM 1021 C ALA A 65 -4.005 4.963 -11.660 1.00 0.00 C ATOM 1022 O ALA A 65 -5.059 5.182 -12.258 1.00 0.00 O ATOM 1023 CB ALA A 65 -3.606 7.431 -11.575 1.00 0.00 C ATOM 0 H ALA A 65 -1.377 5.801 -10.074 1.00 0.00 H new ATOM 0 HA ALA A 65 -3.574 6.094 -9.907 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -4.685 7.582 -11.539 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -3.109 8.228 -11.022 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -3.272 7.447 -12.612 1.00 0.00 H new ATOM 1029 N LEU A 66 -3.450 3.756 -11.590 1.00 0.00 N ATOM 1030 CA LEU A 66 -4.062 2.595 -12.227 1.00 0.00 C ATOM 1031 C LEU A 66 -5.027 1.895 -11.273 1.00 0.00 C ATOM 1032 O LEU A 66 -5.289 2.381 -10.173 1.00 0.00 O ATOM 1033 CB LEU A 66 -2.982 1.614 -12.694 1.00 0.00 C ATOM 1034 CG LEU A 66 -2.647 1.684 -14.184 1.00 0.00 C ATOM 1035 CD1 LEU A 66 -2.052 3.039 -14.535 1.00 0.00 C ATOM 1036 CD2 LEU A 66 -1.689 0.565 -14.566 1.00 0.00 C ATOM 0 H LEU A 66 -2.578 3.557 -11.099 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.626 2.942 -13.093 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.072 1.800 -12.123 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.306 0.601 -12.457 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.569 1.558 -14.751 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.820 3.070 -15.600 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.770 3.824 -14.297 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.139 3.196 -13.960 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -1.461 0.629 -15.630 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.768 0.662 -13.991 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.151 -0.399 -14.351 1.00 0.00 H new ATOM 1048 N LYS A 67 -5.551 0.752 -11.703 1.00 0.00 N ATOM 1049 CA LYS A 67 -6.487 -0.014 -10.889 1.00 0.00 C ATOM 1050 C LYS A 67 -5.816 -1.253 -10.304 1.00 0.00 C ATOM 1051 O LYS A 67 -5.938 -1.530 -9.111 1.00 0.00 O ATOM 1052 CB LYS A 67 -7.703 -0.425 -11.721 1.00 0.00 C ATOM 1053 CG LYS A 67 -8.465 0.752 -12.307 1.00 0.00 C ATOM 1054 CD LYS A 67 -9.448 1.334 -11.304 1.00 0.00 C ATOM 1055 CE LYS A 67 -10.774 1.687 -11.960 1.00 0.00 C ATOM 1056 NZ LYS A 67 -11.841 0.706 -11.617 1.00 0.00 N ATOM 0 H LYS A 67 -5.343 0.336 -12.611 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.815 0.621 -10.067 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -7.375 -1.075 -12.532 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -8.379 -1.010 -11.097 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -7.761 1.524 -12.618 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -9.002 0.431 -13.200 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -9.618 0.616 -10.502 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -9.018 2.226 -10.848 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -11.082 2.684 -11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -10.646 1.721 -13.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -12.729 0.982 -12.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -11.559 -0.241 -11.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -11.981 0.692 -10.587 1.00 0.00 H new ATOM 1070 N ASN A 68 -5.111 -1.995 -11.151 1.00 0.00 N ATOM 1071 CA ASN A 68 -4.422 -3.206 -10.717 1.00 0.00 C ATOM 1072 C ASN A 68 -3.023 -3.283 -11.320 1.00 0.00 C ATOM 1073 O ASN A 68 -2.800 -2.861 -12.455 1.00 0.00 O ATOM 1074 CB ASN A 68 -5.231 -4.445 -11.111 1.00 0.00 C ATOM 1075 CG ASN A 68 -5.970 -5.051 -9.935 1.00 0.00 C ATOM 1076 OD1 ASN A 68 -5.603 -4.838 -8.779 1.00 0.00 O ATOM 1077 ND2 ASN A 68 -7.017 -5.816 -10.224 1.00 0.00 N ATOM 0 H ASN A 68 -5.001 -1.780 -12.142 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.327 -3.172 -9.632 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -5.947 -4.176 -11.887 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.562 -5.191 -11.540 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.552 -6.254 -9.474 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -7.286 -5.966 -11.196 1.00 0.00 H new ATOM 1084 N VAL A 69 -2.084 -3.827 -10.553 1.00 0.00 N ATOM 1085 CA VAL A 69 -0.705 -3.962 -11.011 1.00 0.00 C ATOM 1086 C VAL A 69 -0.209 -5.396 -10.833 1.00 0.00 C ATOM 1087 O VAL A 69 -0.140 -5.899 -9.712 1.00 0.00 O ATOM 1088 CB VAL A 69 0.238 -3.010 -10.250 1.00 0.00 C ATOM 1089 CG1 VAL A 69 1.593 -2.938 -10.938 1.00 0.00 C ATOM 1090 CG2 VAL A 69 -0.380 -1.624 -10.129 1.00 0.00 C ATOM 0 H VAL A 69 -2.252 -4.182 -9.612 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.695 -3.701 -12.069 1.00 0.00 H new ATOM 0 HB VAL A 69 0.386 -3.404 -9.245 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.246 -2.261 -10.387 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.040 -3.932 -10.965 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.465 -2.570 -11.956 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.302 -0.967 -9.589 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.562 -1.218 -11.124 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.323 -1.692 -9.587 1.00 0.00 H new ATOM 1100 N PRO A 70 0.147 -6.079 -11.938 1.00 0.00 N ATOM 1101 CA PRO A 70 0.637 -7.460 -11.884 1.00 0.00 C ATOM 1102 C PRO A 70 1.795 -7.625 -10.904 1.00 0.00 C ATOM 1103 O PRO A 70 2.163 -6.686 -10.200 1.00 0.00 O ATOM 1104 CB PRO A 70 1.107 -7.731 -13.315 1.00 0.00 C ATOM 1105 CG PRO A 70 0.312 -6.795 -14.157 1.00 0.00 C ATOM 1106 CD PRO A 70 0.100 -5.565 -13.320 1.00 0.00 C ATOM 0 HA PRO A 70 -0.132 -8.150 -11.537 1.00 0.00 H new ATOM 0 HB2 PRO A 70 2.176 -7.549 -13.422 1.00 0.00 H new ATOM 0 HB3 PRO A 70 0.930 -8.768 -13.600 1.00 0.00 H new ATOM 0 HG2 PRO A 70 0.841 -6.553 -15.079 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.640 -7.241 -14.444 1.00 0.00 H new ATOM 0 HD2 PRO A 70 0.875 -4.820 -13.498 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -0.856 -5.090 -13.540 1.00 0.00 H new ATOM 1114 N ARG A 71 2.365 -8.824 -10.866 1.00 0.00 N ATOM 1115 CA ARG A 71 3.482 -9.110 -9.972 1.00 0.00 C ATOM 1116 C ARG A 71 4.815 -8.986 -10.702 1.00 0.00 C ATOM 1117 O ARG A 71 5.780 -9.677 -10.376 1.00 0.00 O ATOM 1118 CB ARG A 71 3.340 -10.509 -9.375 1.00 0.00 C ATOM 1119 CG ARG A 71 3.425 -11.609 -10.411 1.00 0.00 C ATOM 1120 CD ARG A 71 2.614 -12.827 -10.003 1.00 0.00 C ATOM 1121 NE ARG A 71 2.204 -13.624 -11.157 1.00 0.00 N ATOM 1122 CZ ARG A 71 3.004 -14.477 -11.792 1.00 0.00 C ATOM 1123 NH1 ARG A 71 4.257 -14.648 -11.388 1.00 0.00 N ATOM 1124 NH2 ARG A 71 2.551 -15.163 -12.833 1.00 0.00 N ATOM 0 H ARG A 71 2.073 -9.613 -11.443 1.00 0.00 H new ATOM 0 HA ARG A 71 3.464 -8.376 -9.166 1.00 0.00 H new ATOM 0 HB2 ARG A 71 4.120 -10.660 -8.629 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.384 -10.580 -8.856 1.00 0.00 H new ATOM 0 HG2 ARG A 71 3.064 -11.235 -11.369 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.467 -11.896 -10.553 1.00 0.00 H new ATOM 0 HD2 ARG A 71 3.204 -13.445 -9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.730 -12.506 -9.452 1.00 0.00 H new ATOM 0 HE ARG A 71 1.248 -13.520 -11.496 1.00 0.00 H new ATOM 0 HH11 ARG A 71 4.611 -14.124 -10.587 1.00 0.00 H new ATOM 0 HH12 ARG A 71 4.866 -15.303 -11.878 1.00 0.00 H new ATOM 0 HH21 ARG A 71 1.589 -15.037 -13.147 1.00 0.00 H new ATOM 0 HH22 ARG A 71 3.165 -15.817 -13.319 1.00 0.00 H new ATOM 1138 N LYS A 72 4.863 -8.098 -11.691 1.00 0.00 N ATOM 1139 CA LYS A 72 6.079 -7.880 -12.467 1.00 0.00 C ATOM 1140 C LYS A 72 6.489 -6.413 -12.433 1.00 0.00 C ATOM 1141 O LYS A 72 7.664 -6.090 -12.256 1.00 0.00 O ATOM 1142 CB LYS A 72 5.875 -8.332 -13.914 1.00 0.00 C ATOM 1143 CG LYS A 72 6.269 -9.779 -14.162 1.00 0.00 C ATOM 1144 CD LYS A 72 7.672 -9.883 -14.738 1.00 0.00 C ATOM 1145 CE LYS A 72 8.292 -11.240 -14.450 1.00 0.00 C ATOM 1146 NZ LYS A 72 9.094 -11.229 -13.195 1.00 0.00 N ATOM 0 H LYS A 72 4.073 -7.518 -11.974 1.00 0.00 H new ATOM 0 HA LYS A 72 6.877 -8.472 -12.019 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.827 -8.199 -14.183 1.00 0.00 H new ATOM 0 HB3 LYS A 72 6.458 -7.688 -14.572 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.216 -10.337 -13.227 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.558 -10.238 -14.848 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.638 -9.719 -15.815 1.00 0.00 H new ATOM 0 HD3 LYS A 72 8.299 -9.098 -14.316 1.00 0.00 H new ATOM 0 HE2 LYS A 72 7.505 -11.990 -14.371 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.928 -11.533 -15.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.500 -12.173 -13.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.861 -10.532 -13.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.482 -10.974 -12.394 1.00 0.00 H new ATOM 1160 N ASP A 73 5.514 -5.526 -12.605 1.00 0.00 N ATOM 1161 CA ASP A 73 5.774 -4.091 -12.594 1.00 0.00 C ATOM 1162 C ASP A 73 5.259 -3.453 -11.307 1.00 0.00 C ATOM 1163 O ASP A 73 4.921 -2.270 -11.281 1.00 0.00 O ATOM 1164 CB ASP A 73 5.119 -3.424 -13.804 1.00 0.00 C ATOM 1165 CG ASP A 73 5.850 -3.728 -15.098 1.00 0.00 C ATOM 1166 OD1 ASP A 73 5.590 -4.796 -15.690 1.00 0.00 O ATOM 1167 OD2 ASP A 73 6.682 -2.897 -15.518 1.00 0.00 O ATOM 0 H ASP A 73 4.536 -5.776 -12.754 1.00 0.00 H new ATOM 0 HA ASP A 73 6.853 -3.943 -12.645 1.00 0.00 H new ATOM 0 HB2 ASP A 73 4.086 -3.761 -13.886 1.00 0.00 H new ATOM 0 HB3 ASP A 73 5.091 -2.345 -13.650 1.00 0.00 H new ATOM 1172 N THR A 74 5.204 -4.245 -10.241 1.00 0.00 N ATOM 1173 CA THR A 74 4.732 -3.758 -8.949 1.00 0.00 C ATOM 1174 C THR A 74 5.890 -3.264 -8.083 1.00 0.00 C ATOM 1175 O THR A 74 5.674 -2.638 -7.045 1.00 0.00 O ATOM 1176 CB THR A 74 3.969 -4.862 -8.215 1.00 0.00 C ATOM 1177 OG1 THR A 74 3.707 -4.485 -6.874 1.00 0.00 O ATOM 1178 CG2 THR A 74 4.707 -6.183 -8.184 1.00 0.00 C ATOM 0 H THR A 74 5.480 -5.227 -10.246 1.00 0.00 H new ATOM 0 HA THR A 74 4.063 -2.917 -9.134 1.00 0.00 H new ATOM 0 HB THR A 74 3.044 -4.995 -8.777 1.00 0.00 H new ATOM 0 HG1 THR A 74 4.349 -3.798 -6.596 1.00 0.00 H new ATOM 0 HG21 THR A 74 4.110 -6.921 -7.649 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.880 -6.527 -9.204 1.00 0.00 H new ATOM 0 HG23 THR A 74 5.663 -6.054 -7.677 1.00 0.00 H new ATOM 1186 N HIS A 75 7.119 -3.546 -8.512 1.00 0.00 N ATOM 1187 CA HIS A 75 8.301 -3.126 -7.768 1.00 0.00 C ATOM 1188 C HIS A 75 8.848 -1.803 -8.300 1.00 0.00 C ATOM 1189 O HIS A 75 10.023 -1.488 -8.112 1.00 0.00 O ATOM 1190 CB HIS A 75 9.385 -4.203 -7.844 1.00 0.00 C ATOM 1191 CG HIS A 75 9.287 -5.228 -6.757 1.00 0.00 C ATOM 1192 ND1 HIS A 75 8.220 -5.908 -6.272 1.00 0.00 N flip ATOM 1193 CD2 HIS A 75 10.377 -5.662 -6.032 1.00 0.00 C flip ATOM 1194 CE1 HIS A 75 8.682 -6.731 -5.274 1.00 0.00 C flip ATOM 1195 NE2 HIS A 75 9.985 -6.565 -5.149 1.00 0.00 N flip ATOM 0 H HIS A 75 7.320 -4.062 -9.369 1.00 0.00 H new ATOM 0 HA HIS A 75 8.008 -2.982 -6.728 1.00 0.00 H new ATOM 0 HB2 HIS A 75 9.322 -4.703 -8.810 1.00 0.00 H new ATOM 0 HB3 HIS A 75 10.364 -3.726 -7.795 1.00 0.00 H new ATOM 0 HD2 HIS A 75 11.392 -5.318 -6.165 1.00 0.00 H new ATOM 0 HE1 HIS A 75 8.076 -7.405 -4.686 1.00 0.00 H new ATOM 0 HE2 HIS A 75 10.587 -7.051 -4.484 1.00 0.00 H new ATOM 1204 N LEU A 76 7.992 -1.032 -8.963 1.00 0.00 N ATOM 1205 CA LEU A 76 8.396 0.256 -9.520 1.00 0.00 C ATOM 1206 C LEU A 76 7.550 1.399 -8.955 1.00 0.00 C ATOM 1207 O LEU A 76 7.804 2.567 -9.246 1.00 0.00 O ATOM 1208 CB LEU A 76 8.283 0.230 -11.046 1.00 0.00 C ATOM 1209 CG LEU A 76 9.528 -0.274 -11.779 1.00 0.00 C ATOM 1210 CD1 LEU A 76 9.141 -1.222 -12.904 1.00 0.00 C ATOM 1211 CD2 LEU A 76 10.339 0.895 -12.319 1.00 0.00 C ATOM 0 H LEU A 76 7.015 -1.275 -9.128 1.00 0.00 H new ATOM 0 HA LEU A 76 9.434 0.431 -9.237 1.00 0.00 H new ATOM 0 HB2 LEU A 76 7.438 -0.400 -11.322 1.00 0.00 H new ATOM 0 HB3 LEU A 76 8.057 1.237 -11.396 1.00 0.00 H new ATOM 0 HG LEU A 76 10.146 -0.822 -11.068 1.00 0.00 H new ATOM 0 HD11 LEU A 76 10.040 -1.569 -13.413 1.00 0.00 H new ATOM 0 HD12 LEU A 76 8.605 -2.077 -12.491 1.00 0.00 H new ATOM 0 HD13 LEU A 76 8.500 -0.700 -13.615 1.00 0.00 H new ATOM 0 HD21 LEU A 76 11.221 0.518 -12.837 1.00 0.00 H new ATOM 0 HD22 LEU A 76 9.728 1.471 -13.014 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.650 1.535 -11.493 1.00 0.00 H new ATOM 1223 N TYR A 77 6.545 1.059 -8.150 1.00 0.00 N ATOM 1224 CA TYR A 77 5.671 2.064 -7.555 1.00 0.00 C ATOM 1225 C TYR A 77 5.891 2.161 -6.047 1.00 0.00 C ATOM 1226 O TYR A 77 5.601 3.189 -5.435 1.00 0.00 O ATOM 1227 CB TYR A 77 4.208 1.732 -7.848 1.00 0.00 C ATOM 1228 CG TYR A 77 3.898 1.605 -9.322 1.00 0.00 C ATOM 1229 CD1 TYR A 77 4.149 2.654 -10.197 1.00 0.00 C ATOM 1230 CD2 TYR A 77 3.356 0.435 -9.839 1.00 0.00 C ATOM 1231 CE1 TYR A 77 3.867 2.542 -11.546 1.00 0.00 C ATOM 1232 CE2 TYR A 77 3.071 0.315 -11.186 1.00 0.00 C ATOM 1233 CZ TYR A 77 3.329 1.371 -12.035 1.00 0.00 C ATOM 1234 OH TYR A 77 3.047 1.255 -13.376 1.00 0.00 O ATOM 0 H TYR A 77 6.317 0.098 -7.896 1.00 0.00 H new ATOM 0 HA TYR A 77 5.916 3.029 -7.999 1.00 0.00 H new ATOM 0 HB2 TYR A 77 3.950 0.798 -7.349 1.00 0.00 H new ATOM 0 HB3 TYR A 77 3.575 2.508 -7.418 1.00 0.00 H new ATOM 0 HD1 TYR A 77 4.572 3.573 -9.817 1.00 0.00 H new ATOM 0 HD2 TYR A 77 3.154 -0.394 -9.177 1.00 0.00 H new ATOM 0 HE1 TYR A 77 4.067 3.368 -12.213 1.00 0.00 H new ATOM 0 HE2 TYR A 77 2.648 -0.601 -11.572 1.00 0.00 H new ATOM 0 HH TYR A 77 2.674 0.367 -13.556 1.00 0.00 H new ATOM 1244 N ILE A 78 6.405 1.088 -5.453 1.00 0.00 N ATOM 1245 CA ILE A 78 6.661 1.060 -4.019 1.00 0.00 C ATOM 1246 C ILE A 78 7.824 0.132 -3.682 1.00 0.00 C ATOM 1247 O ILE A 78 7.968 -0.939 -4.270 1.00 0.00 O ATOM 1248 CB ILE A 78 5.413 0.614 -3.231 1.00 0.00 C ATOM 1249 CG1 ILE A 78 5.668 0.719 -1.726 1.00 0.00 C ATOM 1250 CG2 ILE A 78 5.019 -0.807 -3.613 1.00 0.00 C ATOM 1251 CD1 ILE A 78 4.662 1.587 -1.004 1.00 0.00 C ATOM 0 H ILE A 78 6.652 0.228 -5.943 1.00 0.00 H new ATOM 0 HA ILE A 78 6.919 2.078 -3.727 1.00 0.00 H new ATOM 0 HB ILE A 78 4.586 1.277 -3.487 1.00 0.00 H new ATOM 0 HG12 ILE A 78 5.652 -0.281 -1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 78 6.668 1.121 -1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 78 4.136 -1.105 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 78 4.797 -0.849 -4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 78 5.841 -1.486 -3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 78 4.903 1.617 0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 78 4.694 2.597 -1.412 1.00 0.00 H new ATOM 0 HD13 ILE A 78 3.662 1.173 -1.138 1.00 0.00 H new ATOM 1263 N ALA A 79 8.650 0.552 -2.729 1.00 0.00 N ATOM 1264 CA ALA A 79 9.800 -0.239 -2.311 1.00 0.00 C ATOM 1265 C ALA A 79 10.041 -0.100 -0.808 1.00 0.00 C ATOM 1266 O ALA A 79 10.109 1.012 -0.286 1.00 0.00 O ATOM 1267 CB ALA A 79 11.039 0.179 -3.088 1.00 0.00 C ATOM 0 H ALA A 79 8.544 1.436 -2.232 1.00 0.00 H new ATOM 0 HA ALA A 79 9.589 -1.287 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 79 11.890 -0.420 -2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 79 10.870 0.024 -4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 79 11.246 1.233 -2.903 1.00 0.00 H new ATOM 1273 N PRO A 80 10.177 -1.230 -0.088 1.00 0.00 N ATOM 1274 CA PRO A 80 10.412 -1.220 1.359 1.00 0.00 C ATOM 1275 C PRO A 80 11.505 -0.238 1.767 1.00 0.00 C ATOM 1276 O PRO A 80 12.626 -0.296 1.261 1.00 0.00 O ATOM 1277 CB PRO A 80 10.845 -2.656 1.651 1.00 0.00 C ATOM 1278 CG PRO A 80 10.175 -3.472 0.601 1.00 0.00 C ATOM 1279 CD PRO A 80 10.110 -2.603 -0.628 1.00 0.00 C ATOM 0 HA PRO A 80 9.530 -0.902 1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 80 11.929 -2.761 1.603 1.00 0.00 H new ATOM 0 HB3 PRO A 80 10.539 -2.967 2.650 1.00 0.00 H new ATOM 0 HG2 PRO A 80 10.734 -4.386 0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 80 9.177 -3.772 0.919 1.00 0.00 H new ATOM 0 HD2 PRO A 80 10.938 -2.807 -1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 80 9.190 -2.769 -1.188 1.00 0.00 H new ATOM 1287 N LYS A 81 11.171 0.663 2.685 1.00 0.00 N ATOM 1288 CA LYS A 81 12.125 1.658 3.161 1.00 0.00 C ATOM 1289 C LYS A 81 13.064 1.057 4.201 1.00 0.00 C ATOM 1290 O LYS A 81 12.697 0.894 5.364 1.00 0.00 O ATOM 1291 CB LYS A 81 11.386 2.857 3.758 1.00 0.00 C ATOM 1292 CG LYS A 81 12.078 4.186 3.503 1.00 0.00 C ATOM 1293 CD LYS A 81 13.238 4.406 4.463 1.00 0.00 C ATOM 1294 CE LYS A 81 14.530 4.708 3.720 1.00 0.00 C ATOM 1295 NZ LYS A 81 14.797 6.170 3.640 1.00 0.00 N ATOM 0 H LYS A 81 10.248 0.725 3.114 1.00 0.00 H new ATOM 0 HA LYS A 81 12.719 1.992 2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 81 10.379 2.896 3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 81 11.283 2.711 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 81 12.444 4.216 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.358 4.998 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 81 13.003 5.231 5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 81 13.372 3.519 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 81 15.362 4.214 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 81 14.475 4.294 2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 15.686 6.333 3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 14.016 6.639 3.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 14.875 6.562 4.600 1.00 0.00 H new