USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 442 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 0.125 K(o=0.5,f=-0.53) USER MOD Set 1.2: A 62 TYR OH : rot 151:sc= 0.379 USER MOD Set 1.3: A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 2.6 (180deg=2.45) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0199 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 24 GLN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 25 CYS SG : rot 42:sc= -0.836 USER MOD Single : A 26 ASN : amide:sc= -2.17! X(o=-2.2!,f=-1.7) USER MOD Single : A 29 SER OG : rot -124:sc= 1.23 USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0749) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 36 HIS : no HD1:sc= -0.27 X(o=-0.27,f=-0.1) USER MOD Single : A 38 MET CE :methyl -175:sc= -0.0953 (180deg=-0.19) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 47 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 48 THR OG1 : rot -94:sc= 1.68 USER MOD Single : A 54 SER OG : rot 91:sc= 1.24 USER MOD Single : A 57 TYR OH : rot 60:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -174:sc=-0.00139 (180deg=-0.0536) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -18.455 0.479 5.887 1.00 1.63 N ATOM 2 CA GLY A 7 -18.742 1.875 6.147 1.00 1.22 C ATOM 3 C GLY A 7 -17.478 2.653 6.425 1.00 1.06 C ATOM 4 O GLY A 7 -17.524 3.839 6.752 1.00 1.31 O ATOM 0 HA2 GLY A 7 -19.257 2.308 5.290 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.417 1.957 6.999 1.00 1.22 H new ATOM 8 N ALA A 8 -16.347 1.977 6.287 1.00 0.78 N ATOM 9 CA ALA A 8 -15.048 2.588 6.511 1.00 0.71 C ATOM 10 C ALA A 8 -14.535 3.199 5.219 1.00 0.62 C ATOM 11 O ALA A 8 -15.182 3.093 4.176 1.00 0.61 O ATOM 12 CB ALA A 8 -14.070 1.545 7.034 1.00 0.79 C ATOM 0 H ALA A 8 -16.305 0.994 6.018 1.00 0.78 H new ATOM 0 HA ALA A 8 -15.145 3.379 7.255 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.098 2.009 7.200 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.442 1.136 7.973 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.969 0.742 6.304 1.00 0.79 H new ATOM 18 N LYS A 9 -13.380 3.835 5.278 1.00 0.61 N ATOM 19 CA LYS A 9 -12.789 4.413 4.092 1.00 0.57 C ATOM 20 C LYS A 9 -11.477 3.713 3.803 1.00 0.52 C ATOM 21 O LYS A 9 -10.734 3.368 4.726 1.00 0.59 O ATOM 22 CB LYS A 9 -12.607 5.936 4.250 1.00 0.68 C ATOM 23 CG LYS A 9 -11.584 6.371 5.295 1.00 1.33 C ATOM 24 CD LYS A 9 -10.182 6.493 4.700 1.00 1.76 C ATOM 25 CE LYS A 9 -10.124 7.540 3.595 1.00 1.79 C ATOM 26 NZ LYS A 9 -8.847 7.475 2.832 1.00 2.42 N ATOM 0 H LYS A 9 -12.837 3.963 6.132 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.456 4.267 3.243 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.314 6.351 3.286 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.571 6.375 4.506 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -11.883 7.329 5.720 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -11.570 5.650 6.113 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -9.475 6.756 5.487 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -9.871 5.527 4.302 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -10.962 7.394 2.913 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.236 8.533 4.030 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.827 8.236 2.124 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -8.046 7.589 3.485 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -8.775 6.555 2.353 1.00 2.42 H new ATOM 40 N CYS A 10 -11.227 3.461 2.528 1.00 0.45 N ATOM 41 CA CYS A 10 -9.999 2.806 2.100 1.00 0.43 C ATOM 42 C CYS A 10 -8.780 3.557 2.619 1.00 0.55 C ATOM 43 O CYS A 10 -8.687 4.774 2.508 1.00 0.63 O ATOM 44 CB CYS A 10 -9.961 2.741 0.574 1.00 0.39 C ATOM 45 SG CYS A 10 -8.616 1.733 -0.151 1.00 0.42 S ATOM 0 H CYS A 10 -11.862 3.701 1.767 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.979 1.796 2.509 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.914 2.346 0.223 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.875 3.757 0.189 1.00 0.39 H new ATOM 50 N GLY A 11 -7.857 2.818 3.207 1.00 0.61 N ATOM 51 CA GLY A 11 -6.590 3.396 3.618 1.00 0.74 C ATOM 52 C GLY A 11 -5.845 4.043 2.460 1.00 0.76 C ATOM 53 O GLY A 11 -4.931 4.842 2.673 1.00 0.91 O ATOM 0 H GLY A 11 -7.959 1.824 3.410 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.768 4.141 4.393 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.966 2.619 4.060 1.00 0.74 H new ATOM 57 N ALA A 12 -6.231 3.693 1.236 1.00 0.67 N ATOM 58 CA ALA A 12 -5.653 4.292 0.045 1.00 0.75 C ATOM 59 C ALA A 12 -6.639 5.258 -0.614 1.00 0.75 C ATOM 60 O ALA A 12 -6.304 6.412 -0.885 1.00 0.94 O ATOM 61 CB ALA A 12 -5.231 3.212 -0.938 1.00 0.74 C ATOM 0 H ALA A 12 -6.947 2.992 1.046 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.771 4.859 0.342 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.800 3.676 -1.825 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.489 2.564 -0.471 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.101 2.621 -1.224 1.00 0.74 H new ATOM 67 N CYS A 13 -7.855 4.786 -0.861 1.00 0.60 N ATOM 68 CA CYS A 13 -8.867 5.592 -1.534 1.00 0.62 C ATOM 69 C CYS A 13 -9.693 6.388 -0.533 1.00 0.65 C ATOM 70 O CYS A 13 -9.881 5.976 0.602 1.00 0.77 O ATOM 71 CB CYS A 13 -9.835 4.707 -2.321 1.00 0.64 C ATOM 72 SG CYS A 13 -9.064 3.462 -3.394 1.00 0.57 S ATOM 0 H CYS A 13 -8.165 3.848 -0.605 1.00 0.60 H new ATOM 0 HA CYS A 13 -8.333 6.266 -2.204 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.489 4.196 -1.614 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.468 5.348 -2.935 1.00 0.64 H new ATOM 77 N GLU A 14 -10.211 7.519 -0.973 1.00 0.67 N ATOM 78 CA GLU A 14 -11.258 8.205 -0.230 1.00 0.72 C ATOM 79 C GLU A 14 -12.598 7.562 -0.564 1.00 0.67 C ATOM 80 O GLU A 14 -13.658 8.034 -0.154 1.00 0.79 O ATOM 81 CB GLU A 14 -11.282 9.703 -0.541 1.00 0.86 C ATOM 82 CG GLU A 14 -10.282 10.511 0.268 1.00 1.40 C ATOM 83 CD GLU A 14 -8.848 10.080 0.046 1.00 2.08 C ATOM 84 OE1 GLU A 14 -8.287 10.404 -1.024 1.00 2.73 O ATOM 85 OE2 GLU A 14 -8.276 9.415 0.935 1.00 2.67 O ATOM 0 H GLU A 14 -9.928 7.983 -1.836 1.00 0.67 H new ATOM 0 HA GLU A 14 -11.057 8.107 0.837 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.079 9.848 -1.602 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -12.284 10.088 -0.353 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -10.382 11.565 0.009 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -10.522 10.419 1.327 1.00 1.40 H new ATOM 92 N LYS A 15 -12.519 6.478 -1.327 1.00 0.58 N ATOM 93 CA LYS A 15 -13.673 5.671 -1.662 1.00 0.57 C ATOM 94 C LYS A 15 -14.014 4.788 -0.469 1.00 0.51 C ATOM 95 O LYS A 15 -13.155 4.495 0.368 1.00 0.56 O ATOM 96 CB LYS A 15 -13.375 4.799 -2.889 1.00 0.59 C ATOM 97 CG LYS A 15 -12.675 5.536 -4.027 1.00 0.72 C ATOM 98 CD LYS A 15 -13.500 6.695 -4.561 1.00 1.27 C ATOM 99 CE LYS A 15 -14.744 6.214 -5.288 1.00 1.74 C ATOM 100 NZ LYS A 15 -15.534 7.351 -5.825 1.00 2.39 N ATOM 0 H LYS A 15 -11.646 6.137 -1.730 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.516 6.320 -1.898 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.754 3.958 -2.580 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.312 4.384 -3.262 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.713 5.910 -3.677 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.469 4.836 -4.837 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -13.790 7.345 -3.736 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -12.891 7.293 -5.239 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -14.456 5.552 -6.104 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -15.362 5.630 -4.606 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -16.376 6.988 -6.315 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -15.829 7.969 -5.042 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -14.951 7.893 -6.494 1.00 2.39 H new ATOM 114 N THR A 16 -15.257 4.364 -0.396 1.00 0.51 N ATOM 115 CA THR A 16 -15.739 3.624 0.749 1.00 0.52 C ATOM 116 C THR A 16 -15.345 2.157 0.684 1.00 0.44 C ATOM 117 O THR A 16 -15.270 1.563 -0.394 1.00 0.43 O ATOM 118 CB THR A 16 -17.262 3.705 0.835 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.737 4.854 0.114 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.727 3.779 2.282 1.00 1.09 C ATOM 0 H THR A 16 -15.956 4.521 -1.122 1.00 0.51 H new ATOM 0 HA THR A 16 -15.282 4.076 1.629 1.00 0.52 H new ATOM 0 HB THR A 16 -17.673 2.800 0.388 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.714 4.896 0.173 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.815 3.836 2.312 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.395 2.889 2.817 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.304 4.665 2.755 1.00 1.09 H new ATOM 128 N VAL A 17 -15.107 1.587 1.849 1.00 0.44 N ATOM 129 CA VAL A 17 -14.807 0.175 1.975 1.00 0.41 C ATOM 130 C VAL A 17 -15.858 -0.508 2.843 1.00 0.45 C ATOM 131 O VAL A 17 -16.142 -0.067 3.963 1.00 0.53 O ATOM 132 CB VAL A 17 -13.405 -0.052 2.579 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.226 -1.493 3.025 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.335 0.310 1.578 1.00 0.45 C ATOM 0 H VAL A 17 -15.116 2.091 2.736 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.821 -0.259 0.975 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.311 0.593 3.453 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.229 -1.622 3.446 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.973 -1.736 3.781 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.347 -2.157 2.169 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.352 0.144 2.020 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.443 -0.312 0.689 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.436 1.359 1.301 1.00 0.45 H new ATOM 144 N TYR A 18 -16.454 -1.558 2.310 1.00 0.47 N ATOM 145 CA TYR A 18 -17.391 -2.367 3.065 1.00 0.56 C ATOM 146 C TYR A 18 -16.760 -3.724 3.308 1.00 0.58 C ATOM 147 O TYR A 18 -15.685 -3.992 2.779 1.00 0.60 O ATOM 148 CB TYR A 18 -18.716 -2.510 2.313 1.00 0.66 C ATOM 149 CG TYR A 18 -19.301 -1.184 1.878 1.00 0.76 C ATOM 150 CD1 TYR A 18 -20.007 -0.390 2.772 1.00 1.23 C ATOM 151 CD2 TYR A 18 -19.156 -0.730 0.574 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.553 0.815 2.381 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.700 0.478 0.175 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.351 1.261 1.073 1.00 1.14 C ATOM 155 OH TYR A 18 -20.945 2.445 0.691 1.00 1.36 O ATOM 0 H TYR A 18 -16.304 -1.872 1.351 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.611 -1.885 4.018 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.562 -3.137 1.435 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.434 -3.025 2.951 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.131 -0.722 3.792 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.610 -1.329 -0.140 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -21.129 1.406 3.077 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -19.607 0.798 -0.852 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.721 2.637 -0.244 1.00 1.36 H new ATOM 165 N HIS A 19 -17.403 -4.588 4.083 1.00 0.68 N ATOM 166 CA HIS A 19 -16.809 -5.894 4.386 1.00 0.77 C ATOM 167 C HIS A 19 -16.692 -6.746 3.117 1.00 0.74 C ATOM 168 O HIS A 19 -15.993 -7.761 3.102 1.00 0.84 O ATOM 169 CB HIS A 19 -17.602 -6.643 5.468 1.00 0.96 C ATOM 170 CG HIS A 19 -18.884 -7.270 5.004 1.00 1.40 C ATOM 171 ND1 HIS A 19 -18.996 -8.610 4.706 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.110 -6.739 4.802 1.00 1.83 C ATOM 173 CE1 HIS A 19 -20.235 -8.877 4.347 1.00 2.69 C ATOM 174 NE2 HIS A 19 -20.934 -7.759 4.395 1.00 2.37 N ATOM 0 H HIS A 19 -18.315 -4.419 4.507 1.00 0.68 H new ATOM 0 HA HIS A 19 -15.808 -5.713 4.777 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -16.966 -7.423 5.887 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -17.828 -5.948 6.276 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.390 -5.704 4.936 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -20.614 -9.847 4.062 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -21.924 -7.668 4.167 1.00 2.37 H new ATOM 183 N ALA A 20 -17.374 -6.304 2.064 1.00 0.68 N ATOM 184 CA ALA A 20 -17.341 -6.966 0.767 1.00 0.76 C ATOM 185 C ALA A 20 -15.911 -7.098 0.253 1.00 0.67 C ATOM 186 O ALA A 20 -15.461 -8.192 -0.082 1.00 0.86 O ATOM 187 CB ALA A 20 -18.183 -6.186 -0.231 1.00 0.86 C ATOM 0 H ALA A 20 -17.966 -5.474 2.088 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.752 -7.969 0.884 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.155 -6.685 -1.199 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.213 -6.137 0.122 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.785 -5.176 -0.332 1.00 0.86 H new ATOM 193 N GLU A 21 -15.202 -5.981 0.196 1.00 0.49 N ATOM 194 CA GLU A 21 -13.830 -5.982 -0.279 1.00 0.51 C ATOM 195 C GLU A 21 -12.902 -5.356 0.752 1.00 0.42 C ATOM 196 O GLU A 21 -11.928 -4.691 0.402 1.00 0.49 O ATOM 197 CB GLU A 21 -13.710 -5.241 -1.619 1.00 0.70 C ATOM 198 CG GLU A 21 -14.148 -3.781 -1.588 1.00 0.80 C ATOM 199 CD GLU A 21 -15.651 -3.612 -1.533 1.00 1.82 C ATOM 200 OE1 GLU A 21 -16.304 -3.765 -2.588 1.00 2.86 O ATOM 201 OE2 GLU A 21 -16.187 -3.318 -0.442 1.00 1.92 O ATOM 0 H GLU A 21 -15.555 -5.065 0.473 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.532 -7.019 -0.432 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.673 -5.287 -1.951 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.307 -5.768 -2.364 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -13.702 -3.293 -0.722 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -13.764 -3.274 -2.473 1.00 0.80 H new ATOM 208 N GLU A 22 -13.205 -5.570 2.022 1.00 0.38 N ATOM 209 CA GLU A 22 -12.393 -5.019 3.094 1.00 0.35 C ATOM 210 C GLU A 22 -11.285 -5.976 3.493 1.00 0.37 C ATOM 211 O GLU A 22 -11.538 -7.147 3.785 1.00 0.49 O ATOM 212 CB GLU A 22 -13.238 -4.722 4.334 1.00 0.43 C ATOM 213 CG GLU A 22 -12.421 -4.172 5.496 1.00 0.47 C ATOM 214 CD GLU A 22 -13.186 -4.132 6.799 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.434 -5.212 7.376 1.00 1.12 O ATOM 216 OE2 GLU A 22 -13.516 -3.022 7.265 1.00 1.28 O ATOM 0 H GLU A 22 -14.005 -6.120 2.335 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.961 -4.094 2.713 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.016 -4.005 4.073 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.741 -5.636 4.651 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.529 -4.784 5.625 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.084 -3.165 5.250 1.00 0.47 H new ATOM 223 N ILE A 23 -10.064 -5.477 3.494 1.00 0.33 N ATOM 224 CA ILE A 23 -8.965 -6.158 4.148 1.00 0.35 C ATOM 225 C ILE A 23 -8.377 -5.230 5.201 1.00 0.37 C ATOM 226 O ILE A 23 -7.913 -4.135 4.882 1.00 0.41 O ATOM 227 CB ILE A 23 -7.861 -6.586 3.153 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.394 -7.639 2.183 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.660 -7.137 3.908 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.497 -7.884 0.989 1.00 0.83 C ATOM 0 H ILE A 23 -9.808 -4.597 3.046 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.352 -7.069 4.605 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.552 -5.710 2.583 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.531 -8.577 2.720 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.377 -7.328 1.829 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.889 -7.435 3.197 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.264 -6.369 4.572 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.966 -8.002 4.496 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.944 -8.644 0.348 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.379 -6.958 0.426 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.521 -8.227 1.332 1.00 0.83 H new ATOM 242 N GLN A 24 -8.423 -5.655 6.450 1.00 0.42 N ATOM 243 CA GLN A 24 -7.900 -4.853 7.540 1.00 0.47 C ATOM 244 C GLN A 24 -6.526 -5.335 7.970 1.00 0.46 C ATOM 245 O GLN A 24 -6.389 -6.355 8.653 1.00 0.54 O ATOM 246 CB GLN A 24 -8.859 -4.850 8.730 1.00 0.60 C ATOM 247 CG GLN A 24 -9.844 -3.695 8.703 1.00 0.82 C ATOM 248 CD GLN A 24 -10.714 -3.640 9.941 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.332 -3.054 10.954 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.904 -4.216 9.861 1.00 1.59 N ATOM 0 H GLN A 24 -8.817 -6.552 6.735 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.802 -3.831 7.174 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -9.411 -5.790 8.745 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.282 -4.805 9.653 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -9.296 -2.758 8.607 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.479 -3.785 7.821 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.184 -4.692 9.003 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.541 -4.183 10.657 1.00 1.59 H new ATOM 259 N CYS A 25 -5.516 -4.594 7.561 1.00 0.44 N ATOM 260 CA CYS A 25 -4.149 -4.885 7.941 1.00 0.48 C ATOM 261 C CYS A 25 -3.619 -3.778 8.836 1.00 0.50 C ATOM 262 O CYS A 25 -3.810 -2.596 8.540 1.00 0.57 O ATOM 263 CB CYS A 25 -3.275 -5.046 6.698 1.00 0.57 C ATOM 264 SG CYS A 25 -3.820 -4.067 5.285 1.00 0.92 S ATOM 0 H CYS A 25 -5.619 -3.777 6.959 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.123 -5.823 8.495 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -2.252 -4.766 6.948 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.257 -6.098 6.413 1.00 0.57 H new ATOM 0 HG CYS A 25 -4.181 -2.885 5.689 1.00 0.92 H new ATOM 270 N ASN A 26 -3.009 -4.174 9.954 1.00 0.57 N ATOM 271 CA ASN A 26 -2.459 -3.241 10.949 1.00 0.68 C ATOM 272 C ASN A 26 -3.568 -2.513 11.722 1.00 0.76 C ATOM 273 O ASN A 26 -3.372 -2.090 12.859 1.00 1.38 O ATOM 274 CB ASN A 26 -1.527 -2.217 10.291 1.00 0.83 C ATOM 275 CG ASN A 26 -0.808 -1.347 11.302 1.00 1.26 C ATOM 276 OD1 ASN A 26 -0.391 -1.813 12.363 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.682 -0.070 10.990 1.00 1.27 N ATOM 0 H ASN A 26 -2.880 -5.156 10.200 1.00 0.57 H new ATOM 0 HA ASN A 26 -1.885 -3.838 11.657 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.792 -2.741 9.680 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.106 -1.584 9.619 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.225 0.571 11.639 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -1.042 0.275 10.100 1.00 1.27 H new ATOM 284 N GLY A 27 -4.732 -2.382 11.106 1.00 0.68 N ATOM 285 CA GLY A 27 -5.836 -1.697 11.745 1.00 0.78 C ATOM 286 C GLY A 27 -6.528 -0.724 10.812 1.00 0.67 C ATOM 287 O GLY A 27 -7.245 0.169 11.260 1.00 0.97 O ATOM 0 H GLY A 27 -4.933 -2.739 10.172 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.559 -2.431 12.101 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.470 -1.160 12.620 1.00 0.78 H new ATOM 291 N ARG A 28 -6.299 -0.873 9.513 1.00 0.62 N ATOM 292 CA ARG A 28 -6.942 -0.014 8.527 1.00 0.57 C ATOM 293 C ARG A 28 -7.616 -0.856 7.453 1.00 0.47 C ATOM 294 O ARG A 28 -7.111 -1.919 7.084 1.00 0.47 O ATOM 295 CB ARG A 28 -5.924 0.929 7.878 1.00 0.70 C ATOM 296 CG ARG A 28 -5.206 1.844 8.857 1.00 1.31 C ATOM 297 CD ARG A 28 -6.173 2.749 9.608 1.00 1.76 C ATOM 298 NE ARG A 28 -5.473 3.632 10.541 1.00 2.35 N ATOM 299 CZ ARG A 28 -6.061 4.273 11.553 1.00 3.10 C ATOM 300 NH1 ARG A 28 -7.363 4.130 11.777 1.00 3.50 N ATOM 301 NH2 ARG A 28 -5.349 5.066 12.340 1.00 3.92 N ATOM 0 H ARG A 28 -5.675 -1.578 9.119 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.694 0.584 9.041 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.183 0.333 7.345 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -6.435 1.541 7.135 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -4.645 1.241 9.571 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -4.482 2.455 8.318 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -6.739 3.348 8.895 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -6.893 2.139 10.154 1.00 1.76 H new ATOM 0 HE ARG A 28 -4.470 3.766 10.409 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -7.921 3.526 11.173 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -7.804 4.624 12.553 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -4.350 5.187 12.173 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -5.800 5.555 13.113 1.00 3.92 H new ATOM 315 N SER A 29 -8.753 -0.378 6.959 1.00 0.47 N ATOM 316 CA SER A 29 -9.486 -1.073 5.915 1.00 0.42 C ATOM 317 C SER A 29 -9.015 -0.636 4.534 1.00 0.38 C ATOM 318 O SER A 29 -9.106 0.537 4.177 1.00 0.47 O ATOM 319 CB SER A 29 -10.984 -0.803 6.056 1.00 0.49 C ATOM 320 OG SER A 29 -11.454 -1.183 7.336 1.00 0.72 O ATOM 0 H SER A 29 -9.186 0.492 7.269 1.00 0.47 H new ATOM 0 HA SER A 29 -9.298 -2.141 6.024 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.182 0.256 5.893 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.529 -1.352 5.288 1.00 0.49 H new ATOM 0 HG SER A 29 -12.192 -1.820 7.238 1.00 0.72 H new ATOM 326 N PHE A 30 -8.500 -1.581 3.772 1.00 0.33 N ATOM 327 CA PHE A 30 -8.122 -1.328 2.392 1.00 0.34 C ATOM 328 C PHE A 30 -9.019 -2.141 1.473 1.00 0.33 C ATOM 329 O PHE A 30 -9.578 -3.157 1.894 1.00 0.39 O ATOM 330 CB PHE A 30 -6.658 -1.713 2.148 1.00 0.39 C ATOM 331 CG PHE A 30 -5.669 -0.938 2.977 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.148 0.260 2.518 1.00 1.02 C ATOM 333 CD2 PHE A 30 -5.251 -1.416 4.207 1.00 1.16 C ATOM 334 CE1 PHE A 30 -4.231 0.968 3.272 1.00 1.04 C ATOM 335 CE2 PHE A 30 -4.337 -0.712 4.967 1.00 1.20 C ATOM 336 CZ PHE A 30 -3.826 0.481 4.499 1.00 0.54 C ATOM 0 H PHE A 30 -8.332 -2.537 4.086 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.238 -0.264 2.186 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.534 -2.776 2.355 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.426 -1.565 1.093 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.462 0.646 1.559 1.00 1.02 H new ATOM 0 HD2 PHE A 30 -5.644 -2.351 4.577 1.00 1.16 H new ATOM 0 HE1 PHE A 30 -3.832 1.901 2.902 1.00 1.04 H new ATOM 0 HE2 PHE A 30 -4.023 -1.095 5.927 1.00 1.20 H new ATOM 0 HZ PHE A 30 -3.111 1.033 5.091 1.00 0.54 H new ATOM 346 N HIS A 31 -9.182 -1.689 0.234 1.00 0.30 N ATOM 347 CA HIS A 31 -9.896 -2.484 -0.759 1.00 0.30 C ATOM 348 C HIS A 31 -9.102 -3.736 -1.069 1.00 0.32 C ATOM 349 O HIS A 31 -7.877 -3.736 -1.012 1.00 0.36 O ATOM 350 CB HIS A 31 -10.131 -1.713 -2.070 1.00 0.34 C ATOM 351 CG HIS A 31 -11.198 -0.668 -1.989 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.985 0.608 -2.438 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.446 -0.754 -1.475 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.096 1.283 -2.167 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.012 0.490 -1.590 1.00 0.53 N ATOM 0 H HIS A 31 -8.836 -0.791 -0.103 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.869 -2.732 -0.334 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.197 -1.239 -2.371 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.394 -2.424 -2.853 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.909 -1.634 -1.054 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.243 2.331 -2.382 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.950 0.761 -1.294 1.00 0.53 H new ATOM 363 N LYS A 32 -9.811 -4.799 -1.394 1.00 0.37 N ATOM 364 CA LYS A 32 -9.195 -6.038 -1.834 1.00 0.45 C ATOM 365 C LYS A 32 -8.341 -5.785 -3.078 1.00 0.49 C ATOM 366 O LYS A 32 -7.361 -6.483 -3.334 1.00 0.59 O ATOM 367 CB LYS A 32 -10.294 -7.072 -2.092 1.00 0.59 C ATOM 368 CG LYS A 32 -9.799 -8.430 -2.538 1.00 0.88 C ATOM 369 CD LYS A 32 -10.867 -9.489 -2.332 1.00 1.14 C ATOM 370 CE LYS A 32 -10.593 -10.724 -3.169 1.00 1.79 C ATOM 371 NZ LYS A 32 -10.912 -10.494 -4.601 1.00 2.38 N ATOM 0 H LYS A 32 -10.830 -4.830 -1.361 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.531 -6.428 -1.063 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.878 -7.196 -1.180 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.970 -6.680 -2.852 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -9.517 -8.391 -3.590 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -8.903 -8.697 -1.978 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.910 -9.764 -1.278 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.843 -9.079 -2.594 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -9.545 -11.007 -3.070 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -11.185 -11.558 -2.793 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -10.910 -11.402 -5.107 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -11.851 -10.055 -4.681 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.198 -9.863 -5.019 1.00 2.38 H new ATOM 385 N THR A 33 -8.719 -4.761 -3.836 1.00 0.49 N ATOM 386 CA THR A 33 -7.968 -4.346 -5.012 1.00 0.60 C ATOM 387 C THR A 33 -6.826 -3.392 -4.645 1.00 0.58 C ATOM 388 O THR A 33 -5.969 -3.082 -5.470 1.00 0.78 O ATOM 389 CB THR A 33 -8.897 -3.655 -6.023 1.00 0.69 C ATOM 390 OG1 THR A 33 -9.694 -2.665 -5.356 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.806 -4.658 -6.710 1.00 1.25 C ATOM 0 H THR A 33 -9.550 -4.199 -3.653 1.00 0.49 H new ATOM 0 HA THR A 33 -7.540 -5.244 -5.457 1.00 0.60 H new ATOM 0 HB THR A 33 -8.275 -3.179 -6.781 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.283 -2.227 -6.006 1.00 1.32 H new ATOM 0 HG21 THR A 33 -10.451 -4.139 -7.419 1.00 1.25 H new ATOM 0 HG22 THR A 33 -9.201 -5.393 -7.241 1.00 1.25 H new ATOM 0 HG23 THR A 33 -10.420 -5.163 -5.964 1.00 1.25 H new ATOM 399 N CYS A 34 -6.820 -2.935 -3.401 1.00 0.46 N ATOM 400 CA CYS A 34 -5.823 -1.981 -2.926 1.00 0.49 C ATOM 401 C CYS A 34 -4.893 -2.626 -1.910 1.00 0.51 C ATOM 402 O CYS A 34 -4.221 -1.941 -1.146 1.00 0.63 O ATOM 403 CB CYS A 34 -6.520 -0.771 -2.298 1.00 0.45 C ATOM 404 SG CYS A 34 -7.647 0.067 -3.449 1.00 0.58 S ATOM 0 H CYS A 34 -7.501 -3.212 -2.694 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.226 -1.655 -3.778 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.079 -1.095 -1.420 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.767 -0.062 -1.953 1.00 0.45 H new ATOM 409 N PHE A 35 -4.850 -3.946 -1.912 1.00 0.48 N ATOM 410 CA PHE A 35 -4.067 -4.665 -0.923 1.00 0.50 C ATOM 411 C PHE A 35 -2.637 -4.911 -1.401 1.00 0.56 C ATOM 412 O PHE A 35 -1.785 -5.369 -0.641 1.00 1.05 O ATOM 413 CB PHE A 35 -4.741 -5.990 -0.576 1.00 0.48 C ATOM 414 CG PHE A 35 -4.112 -6.671 0.597 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.055 -6.033 1.823 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.558 -7.933 0.473 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.465 -6.641 2.905 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.962 -8.546 1.555 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.917 -7.898 2.773 1.00 0.43 C ATOM 0 H PHE A 35 -5.343 -4.538 -2.581 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.015 -4.043 -0.029 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.795 -5.811 -0.364 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.697 -6.652 -1.441 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.479 -5.046 1.931 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.593 -8.442 -0.479 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.431 -6.134 3.858 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.531 -9.531 1.450 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.452 -8.376 3.622 1.00 0.43 H new ATOM 429 N HIS A 36 -2.363 -4.604 -2.655 1.00 0.44 N ATOM 430 CA HIS A 36 -1.020 -4.809 -3.178 1.00 0.42 C ATOM 431 C HIS A 36 -0.165 -3.554 -3.004 1.00 0.39 C ATOM 432 O HIS A 36 -0.696 -2.476 -2.744 1.00 0.52 O ATOM 433 CB HIS A 36 -1.036 -5.309 -4.630 1.00 0.60 C ATOM 434 CG HIS A 36 -1.921 -4.554 -5.569 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.075 -5.087 -6.093 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.796 -3.324 -6.107 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.625 -4.216 -6.914 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.870 -3.134 -6.944 1.00 1.15 N ATOM 0 H HIS A 36 -3.034 -4.220 -3.320 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.555 -5.601 -2.590 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.017 -5.277 -5.016 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.345 -6.354 -4.631 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -1.000 -2.619 -5.916 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.540 -4.363 -7.469 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -3.053 -2.296 -7.496 1.00 1.15 H new ATOM 447 N CYS A 37 1.145 -3.709 -3.180 1.00 0.34 N ATOM 448 CA CYS A 37 2.141 -2.731 -2.729 1.00 0.37 C ATOM 449 C CYS A 37 1.805 -1.298 -3.129 1.00 0.45 C ATOM 450 O CYS A 37 1.522 -0.996 -4.294 1.00 0.49 O ATOM 451 CB CYS A 37 3.519 -3.106 -3.267 1.00 0.37 C ATOM 452 SG CYS A 37 4.898 -2.189 -2.503 1.00 0.76 S ATOM 0 H CYS A 37 1.552 -4.522 -3.643 1.00 0.34 H new ATOM 0 HA CYS A 37 2.137 -2.763 -1.639 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.678 -4.173 -3.113 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.535 -2.933 -4.343 1.00 0.37 H new ATOM 457 N MET A 38 1.824 -0.429 -2.129 1.00 0.50 N ATOM 458 CA MET A 38 1.598 0.993 -2.321 1.00 0.59 C ATOM 459 C MET A 38 2.815 1.659 -2.952 1.00 0.62 C ATOM 460 O MET A 38 2.686 2.667 -3.647 1.00 0.75 O ATOM 461 CB MET A 38 1.287 1.661 -0.983 1.00 0.71 C ATOM 462 CG MET A 38 0.068 1.090 -0.281 1.00 0.68 C ATOM 463 SD MET A 38 -1.435 1.245 -1.264 1.00 1.22 S ATOM 464 CE MET A 38 -2.625 0.515 -0.143 1.00 0.92 C ATOM 0 H MET A 38 1.997 -0.693 -1.159 1.00 0.50 H new ATOM 0 HA MET A 38 0.748 1.111 -2.994 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.152 1.560 -0.328 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.134 2.728 -1.147 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.243 0.038 -0.055 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.071 1.602 0.671 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.596 0.451 -0.634 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.294 -0.485 0.139 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.711 1.134 0.750 1.00 0.92 H new ATOM 474 N ALA A 39 3.994 1.087 -2.712 1.00 0.58 N ATOM 475 CA ALA A 39 5.242 1.719 -3.120 1.00 0.68 C ATOM 476 C ALA A 39 5.555 1.454 -4.588 1.00 0.70 C ATOM 477 O ALA A 39 5.869 2.383 -5.335 1.00 0.91 O ATOM 478 CB ALA A 39 6.382 1.263 -2.233 1.00 0.69 C ATOM 0 H ALA A 39 4.108 0.191 -2.239 1.00 0.58 H new ATOM 0 HA ALA A 39 5.122 2.796 -3.004 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.306 1.745 -2.552 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.169 1.534 -1.199 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.492 0.181 -2.309 1.00 0.69 H new ATOM 484 N CYS A 40 5.479 0.198 -5.009 1.00 0.62 N ATOM 485 CA CYS A 40 5.632 -0.113 -6.416 1.00 0.68 C ATOM 486 C CYS A 40 4.270 -0.477 -6.985 1.00 0.75 C ATOM 487 O CYS A 40 3.521 0.402 -7.422 1.00 1.38 O ATOM 488 CB CYS A 40 6.683 -1.223 -6.653 1.00 0.67 C ATOM 489 SG CYS A 40 6.346 -2.841 -5.861 1.00 0.71 S ATOM 0 H CYS A 40 5.315 -0.607 -4.404 1.00 0.62 H new ATOM 0 HA CYS A 40 6.012 0.764 -6.940 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.778 -1.381 -7.727 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.648 -0.862 -6.297 1.00 0.67 H new ATOM 494 N ARG A 41 3.954 -1.760 -6.932 1.00 0.60 N ATOM 495 CA ARG A 41 2.614 -2.273 -7.203 1.00 0.61 C ATOM 496 C ARG A 41 2.637 -3.797 -7.214 1.00 0.53 C ATOM 497 O ARG A 41 1.781 -4.437 -7.824 1.00 0.68 O ATOM 498 CB ARG A 41 2.042 -1.744 -8.526 1.00 0.78 C ATOM 499 CG ARG A 41 0.573 -1.359 -8.423 1.00 1.14 C ATOM 500 CD ARG A 41 0.344 -0.377 -7.277 1.00 1.17 C ATOM 501 NE ARG A 41 -1.061 0.010 -7.137 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.641 0.336 -5.977 1.00 1.99 C ATOM 503 NH1 ARG A 41 -0.958 0.267 -4.839 1.00 2.00 N ATOM 504 NH2 ARG A 41 -2.915 0.710 -5.960 1.00 2.78 N ATOM 0 H ARG A 41 4.628 -2.488 -6.696 1.00 0.60 H new ATOM 0 HA ARG A 41 1.961 -1.918 -6.406 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.619 -0.876 -8.844 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.160 -2.505 -9.297 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.244 -0.912 -9.361 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.031 -2.253 -8.267 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.688 -0.826 -6.345 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.948 0.515 -7.442 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.635 0.032 -7.980 1.00 1.62 H new ATOM 0 HH11 ARG A 41 0.016 -0.036 -4.846 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.408 0.517 -3.958 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -3.447 0.748 -6.829 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -3.362 0.960 -5.078 1.00 2.78 H new ATOM 518 N LYS A 42 3.630 -4.367 -6.534 1.00 0.43 N ATOM 519 CA LYS A 42 3.749 -5.814 -6.391 1.00 0.42 C ATOM 520 C LYS A 42 2.490 -6.373 -5.741 1.00 0.36 C ATOM 521 O LYS A 42 1.952 -5.771 -4.812 1.00 0.35 O ATOM 522 CB LYS A 42 4.977 -6.146 -5.533 1.00 0.46 C ATOM 523 CG LYS A 42 5.263 -7.633 -5.392 1.00 0.51 C ATOM 524 CD LYS A 42 5.682 -8.243 -6.718 1.00 1.00 C ATOM 525 CE LYS A 42 6.026 -9.713 -6.566 1.00 1.15 C ATOM 526 NZ LYS A 42 6.383 -10.325 -7.867 1.00 1.80 N ATOM 0 H LYS A 42 4.370 -3.841 -6.070 1.00 0.43 H new ATOM 0 HA LYS A 42 3.869 -6.267 -7.375 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.851 -5.660 -5.968 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.837 -5.720 -4.540 1.00 0.46 H new ATOM 0 HG2 LYS A 42 6.051 -7.786 -4.654 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.374 -8.143 -5.020 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.876 -8.129 -7.443 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.544 -7.705 -7.112 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.858 -9.823 -5.871 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.177 -10.243 -6.134 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 6.612 -11.330 -7.727 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 5.580 -10.241 -8.522 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.208 -9.834 -8.267 1.00 1.80 H new ATOM 540 N ALA A 43 2.009 -7.502 -6.235 1.00 0.41 N ATOM 541 CA ALA A 43 0.798 -8.098 -5.697 1.00 0.42 C ATOM 542 C ALA A 43 1.082 -8.812 -4.377 1.00 0.39 C ATOM 543 O ALA A 43 1.758 -9.841 -4.350 1.00 0.54 O ATOM 544 CB ALA A 43 0.186 -9.061 -6.704 1.00 0.53 C ATOM 0 H ALA A 43 2.435 -8.021 -7.003 1.00 0.41 H new ATOM 0 HA ALA A 43 0.083 -7.299 -5.503 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.720 -9.498 -6.285 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.061 -8.522 -7.619 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.900 -9.853 -6.930 1.00 0.53 H new ATOM 550 N LEU A 44 0.582 -8.252 -3.284 1.00 0.35 N ATOM 551 CA LEU A 44 0.745 -8.859 -1.967 1.00 0.34 C ATOM 552 C LEU A 44 -0.431 -9.762 -1.638 1.00 0.41 C ATOM 553 O LEU A 44 -1.558 -9.518 -2.071 1.00 0.47 O ATOM 554 CB LEU A 44 0.867 -7.790 -0.870 1.00 0.31 C ATOM 555 CG LEU A 44 2.249 -7.152 -0.687 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.331 -8.214 -0.604 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.553 -6.182 -1.807 1.00 0.27 C ATOM 0 H LEU A 44 0.059 -7.376 -3.282 1.00 0.35 H new ATOM 0 HA LEU A 44 1.662 -9.447 -1.999 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.151 -6.997 -1.085 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.570 -8.239 0.078 1.00 0.31 H new ATOM 0 HG LEU A 44 2.235 -6.599 0.252 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.302 -7.735 -0.474 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.133 -8.869 0.244 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.336 -8.801 -1.522 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.539 -5.744 -1.652 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.536 -6.710 -2.760 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.803 -5.391 -1.817 1.00 0.27 H new ATOM 569 N ASP A 45 -0.156 -10.808 -0.887 1.00 0.47 N ATOM 570 CA ASP A 45 -1.207 -11.644 -0.333 1.00 0.57 C ATOM 571 C ASP A 45 -1.226 -11.446 1.175 1.00 0.55 C ATOM 572 O ASP A 45 -0.461 -10.630 1.686 1.00 0.54 O ATOM 573 CB ASP A 45 -0.993 -13.124 -0.680 1.00 0.71 C ATOM 574 CG ASP A 45 -0.005 -13.808 0.247 1.00 1.35 C ATOM 575 OD1 ASP A 45 1.207 -13.561 0.121 1.00 2.17 O ATOM 576 OD2 ASP A 45 -0.442 -14.590 1.113 1.00 1.65 O ATOM 0 H ASP A 45 0.790 -11.103 -0.644 1.00 0.47 H new ATOM 0 HA ASP A 45 -2.164 -11.353 -0.765 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -1.949 -13.645 -0.633 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.636 -13.204 -1.707 1.00 0.71 H new ATOM 581 N SER A 46 -2.057 -12.184 1.889 1.00 0.66 N ATOM 582 CA SER A 46 -2.160 -12.025 3.333 1.00 0.71 C ATOM 583 C SER A 46 -0.824 -12.318 4.034 1.00 0.65 C ATOM 584 O SER A 46 -0.561 -11.811 5.127 1.00 0.73 O ATOM 585 CB SER A 46 -3.267 -12.934 3.871 1.00 0.90 C ATOM 586 OG SER A 46 -3.173 -14.235 3.312 1.00 1.58 O ATOM 0 H SER A 46 -2.670 -12.898 1.496 1.00 0.66 H new ATOM 0 HA SER A 46 -2.412 -10.986 3.547 1.00 0.71 H new ATOM 0 HB2 SER A 46 -3.197 -12.995 4.957 1.00 0.90 H new ATOM 0 HB3 SER A 46 -4.241 -12.504 3.638 1.00 0.90 H new ATOM 0 HG SER A 46 -3.890 -14.798 3.672 1.00 1.58 H new ATOM 592 N THR A 47 0.023 -13.107 3.387 1.00 0.63 N ATOM 593 CA THR A 47 1.281 -13.531 3.981 1.00 0.71 C ATOM 594 C THR A 47 2.440 -12.589 3.633 1.00 0.63 C ATOM 595 O THR A 47 3.152 -12.119 4.521 1.00 0.85 O ATOM 596 CB THR A 47 1.647 -14.948 3.500 1.00 0.89 C ATOM 597 OG1 THR A 47 0.457 -15.736 3.362 1.00 1.60 O ATOM 598 CG2 THR A 47 2.597 -15.622 4.475 1.00 1.71 C ATOM 0 H THR A 47 -0.140 -13.467 2.447 1.00 0.63 H new ATOM 0 HA THR A 47 1.135 -13.515 5.061 1.00 0.71 H new ATOM 0 HB THR A 47 2.145 -14.865 2.534 1.00 0.89 H new ATOM 0 HG1 THR A 47 0.088 -15.616 2.462 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.841 -16.621 4.114 1.00 1.71 H new ATOM 0 HG22 THR A 47 3.511 -15.033 4.559 1.00 1.71 H new ATOM 0 HG23 THR A 47 2.122 -15.696 5.453 1.00 1.71 H new ATOM 606 N THR A 48 2.612 -12.305 2.345 1.00 0.46 N ATOM 607 CA THR A 48 3.811 -11.614 1.860 1.00 0.43 C ATOM 608 C THR A 48 3.840 -10.125 2.203 1.00 0.33 C ATOM 609 O THR A 48 4.907 -9.508 2.179 1.00 0.36 O ATOM 610 CB THR A 48 3.966 -11.784 0.336 1.00 0.50 C ATOM 611 OG1 THR A 48 2.704 -11.579 -0.312 1.00 0.51 O ATOM 612 CG2 THR A 48 4.498 -13.168 -0.004 1.00 0.66 C ATOM 0 H THR A 48 1.939 -12.541 1.616 1.00 0.46 H new ATOM 0 HA THR A 48 4.646 -12.084 2.379 1.00 0.43 H new ATOM 0 HB THR A 48 4.680 -11.041 -0.018 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.258 -12.442 -0.439 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.599 -13.264 -1.085 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.472 -13.309 0.465 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.805 -13.925 0.364 1.00 0.66 H new ATOM 620 N VAL A 49 2.691 -9.541 2.515 1.00 0.33 N ATOM 621 CA VAL A 49 2.630 -8.106 2.801 1.00 0.30 C ATOM 622 C VAL A 49 3.414 -7.744 4.057 1.00 0.30 C ATOM 623 O VAL A 49 3.195 -8.310 5.133 1.00 0.36 O ATOM 624 CB VAL A 49 1.177 -7.592 2.940 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.335 -8.558 3.758 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.150 -6.211 3.577 1.00 0.51 C ATOM 0 H VAL A 49 1.797 -10.027 2.577 1.00 0.33 H new ATOM 0 HA VAL A 49 3.088 -7.616 1.942 1.00 0.30 H new ATOM 0 HB VAL A 49 0.753 -7.523 1.938 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.682 -8.174 3.841 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.316 -9.531 3.266 1.00 0.46 H new ATOM 0 HG13 VAL A 49 0.766 -8.663 4.754 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.118 -5.871 3.664 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.601 -6.259 4.568 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.711 -5.513 2.956 1.00 0.51 H new ATOM 636 N ALA A 50 4.328 -6.797 3.907 1.00 0.29 N ATOM 637 CA ALA A 50 5.076 -6.279 5.032 1.00 0.34 C ATOM 638 C ALA A 50 4.441 -4.986 5.523 1.00 0.34 C ATOM 639 O ALA A 50 4.513 -3.951 4.860 1.00 0.36 O ATOM 640 CB ALA A 50 6.531 -6.047 4.644 1.00 0.38 C ATOM 0 H ALA A 50 4.567 -6.373 3.011 1.00 0.29 H new ATOM 0 HA ALA A 50 5.052 -7.011 5.839 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.079 -5.657 5.502 1.00 0.38 H new ATOM 0 HB2 ALA A 50 6.977 -6.989 4.326 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.579 -5.328 3.826 1.00 0.38 H new ATOM 646 N ALA A 51 3.796 -5.057 6.677 1.00 0.39 N ATOM 647 CA ALA A 51 3.177 -3.890 7.274 1.00 0.42 C ATOM 648 C ALA A 51 3.995 -3.406 8.462 1.00 0.48 C ATOM 649 O ALA A 51 4.284 -4.170 9.383 1.00 0.68 O ATOM 650 CB ALA A 51 1.752 -4.206 7.696 1.00 0.54 C ATOM 0 H ALA A 51 3.689 -5.915 7.218 1.00 0.39 H new ATOM 0 HA ALA A 51 3.146 -3.092 6.532 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.300 -3.320 8.143 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.173 -4.508 6.824 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.760 -5.016 8.425 1.00 0.54 H new ATOM 656 N HIS A 52 4.369 -2.141 8.430 1.00 0.56 N ATOM 657 CA HIS A 52 5.161 -1.553 9.495 1.00 0.64 C ATOM 658 C HIS A 52 4.626 -0.168 9.818 1.00 0.68 C ATOM 659 O HIS A 52 4.361 0.622 8.911 1.00 0.71 O ATOM 660 CB HIS A 52 6.643 -1.473 9.091 1.00 0.74 C ATOM 661 CG HIS A 52 7.553 -0.997 10.187 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.299 -1.849 10.972 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.830 0.252 10.629 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.989 -1.146 11.850 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.723 0.133 11.663 1.00 1.32 N ATOM 0 H HIS A 52 4.136 -1.497 7.674 1.00 0.56 H new ATOM 0 HA HIS A 52 5.087 -2.184 10.381 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.973 -2.459 8.762 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.740 -0.803 8.237 1.00 0.74 H new ATOM 0 HD2 HIS A 52 7.423 1.173 10.239 1.00 1.28 H new ATOM 0 HE1 HIS A 52 9.658 -1.549 12.596 1.00 1.49 H new ATOM 0 HE2 HIS A 52 9.117 0.906 12.199 1.00 1.32 H new ATOM 674 N GLU A 53 4.454 0.103 11.110 1.00 0.82 N ATOM 675 CA GLU A 53 3.990 1.401 11.598 1.00 0.97 C ATOM 676 C GLU A 53 2.529 1.628 11.217 1.00 0.94 C ATOM 677 O GLU A 53 1.621 1.385 12.012 1.00 1.26 O ATOM 678 CB GLU A 53 4.867 2.537 11.058 1.00 1.10 C ATOM 679 CG GLU A 53 4.768 3.821 11.857 1.00 1.47 C ATOM 680 CD GLU A 53 5.320 3.661 13.254 1.00 1.74 C ATOM 681 OE1 GLU A 53 6.542 3.840 13.432 1.00 2.36 O ATOM 682 OE2 GLU A 53 4.541 3.349 14.177 1.00 2.26 O ATOM 0 H GLU A 53 4.633 -0.574 11.852 1.00 0.82 H new ATOM 0 HA GLU A 53 4.069 1.399 12.685 1.00 0.97 H new ATOM 0 HB2 GLU A 53 5.906 2.207 11.046 1.00 1.10 H new ATOM 0 HB3 GLU A 53 4.586 2.741 10.025 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.311 4.612 11.341 1.00 1.47 H new ATOM 0 HG3 GLU A 53 3.725 4.134 11.913 1.00 1.47 H new ATOM 689 N SER A 54 2.309 2.078 9.993 1.00 0.83 N ATOM 690 CA SER A 54 0.968 2.286 9.483 1.00 0.94 C ATOM 691 C SER A 54 0.920 1.996 7.989 1.00 0.85 C ATOM 692 O SER A 54 -0.100 2.215 7.335 1.00 1.06 O ATOM 693 CB SER A 54 0.514 3.721 9.766 1.00 1.17 C ATOM 694 OG SER A 54 1.464 4.664 9.299 1.00 1.85 O ATOM 0 H SER A 54 3.050 2.307 9.331 1.00 0.83 H new ATOM 0 HA SER A 54 0.289 1.600 9.989 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.447 3.902 9.285 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.364 3.853 10.838 1.00 1.17 H new ATOM 0 HG SER A 54 1.245 4.920 8.379 1.00 1.85 H new ATOM 700 N GLU A 55 2.024 1.479 7.459 1.00 0.70 N ATOM 701 CA GLU A 55 2.177 1.316 6.022 1.00 0.72 C ATOM 702 C GLU A 55 2.248 -0.162 5.638 1.00 0.62 C ATOM 703 O GLU A 55 2.605 -1.008 6.457 1.00 0.87 O ATOM 704 CB GLU A 55 3.450 2.022 5.551 1.00 0.88 C ATOM 705 CG GLU A 55 3.612 3.436 6.086 1.00 1.09 C ATOM 706 CD GLU A 55 2.447 4.342 5.745 1.00 1.79 C ATOM 707 OE1 GLU A 55 2.249 4.628 4.545 1.00 2.34 O ATOM 708 OE2 GLU A 55 1.711 4.757 6.666 1.00 2.50 O ATOM 0 H GLU A 55 2.826 1.166 8.006 1.00 0.70 H new ATOM 0 HA GLU A 55 1.306 1.759 5.539 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.314 1.430 5.853 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.452 2.055 4.462 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.728 3.396 7.169 1.00 1.09 H new ATOM 0 HG3 GLU A 55 4.529 3.867 5.683 1.00 1.09 H new ATOM 715 N ILE A 56 1.912 -0.454 4.385 1.00 0.51 N ATOM 716 CA ILE A 56 1.977 -1.812 3.849 1.00 0.40 C ATOM 717 C ILE A 56 2.676 -1.799 2.492 1.00 0.36 C ATOM 718 O ILE A 56 2.312 -1.017 1.605 1.00 0.42 O ATOM 719 CB ILE A 56 0.559 -2.453 3.721 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.393 -3.205 2.390 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.532 -1.407 3.882 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.991 -3.780 2.180 1.00 0.51 C ATOM 0 H ILE A 56 1.588 0.241 3.713 1.00 0.51 H new ATOM 0 HA ILE A 56 2.549 -2.422 4.548 1.00 0.40 H new ATOM 0 HB ILE A 56 0.461 -3.179 4.528 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.622 -2.526 1.569 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.122 -4.014 2.347 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.508 -1.882 3.788 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.448 -0.942 4.864 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.423 -0.646 3.109 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.029 -4.295 1.220 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.217 -4.486 2.980 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.725 -2.974 2.189 1.00 0.51 H new ATOM 734 N TYR A 57 3.703 -2.633 2.346 1.00 0.30 N ATOM 735 CA TYR A 57 4.443 -2.720 1.090 1.00 0.31 C ATOM 736 C TYR A 57 4.872 -4.151 0.816 1.00 0.25 C ATOM 737 O TYR A 57 4.656 -5.047 1.638 1.00 0.25 O ATOM 738 CB TYR A 57 5.707 -1.848 1.112 1.00 0.39 C ATOM 739 CG TYR A 57 5.514 -0.430 1.595 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.891 0.512 0.789 1.00 1.12 C ATOM 741 CD2 TYR A 57 5.937 -0.037 2.858 1.00 1.06 C ATOM 742 CE1 TYR A 57 4.695 1.806 1.226 1.00 1.17 C ATOM 743 CE2 TYR A 57 5.748 1.257 3.301 1.00 1.11 C ATOM 744 CZ TYR A 57 5.193 2.182 2.486 1.00 0.63 C ATOM 745 OH TYR A 57 4.929 3.464 2.922 1.00 0.76 O ATOM 0 H TYR A 57 4.041 -3.256 3.079 1.00 0.30 H new ATOM 0 HA TYR A 57 3.770 -2.366 0.309 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.449 -2.331 1.748 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.122 -1.816 0.105 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.554 0.228 -0.197 1.00 1.12 H new ATOM 0 HD2 TYR A 57 6.421 -0.755 3.504 1.00 1.06 H new ATOM 0 HE1 TYR A 57 4.167 2.519 0.610 1.00 1.17 H new ATOM 0 HE2 TYR A 57 6.045 1.531 4.303 1.00 1.11 H new ATOM 0 HH TYR A 57 3.960 3.598 2.977 1.00 0.76 H new ATOM 755 N CYS A 58 5.470 -4.359 -0.349 1.00 0.26 N ATOM 756 CA CYS A 58 6.086 -5.632 -0.661 1.00 0.27 C ATOM 757 C CYS A 58 7.427 -5.746 0.071 1.00 0.28 C ATOM 758 O CYS A 58 7.900 -4.770 0.664 1.00 0.35 O ATOM 759 CB CYS A 58 6.285 -5.784 -2.177 1.00 0.46 C ATOM 760 SG CYS A 58 7.624 -4.767 -2.882 1.00 0.91 S ATOM 0 H CYS A 58 5.539 -3.661 -1.090 1.00 0.26 H new ATOM 0 HA CYS A 58 5.427 -6.434 -0.328 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.489 -6.832 -2.399 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.352 -5.528 -2.679 1.00 0.46 H new ATOM 765 N LYS A 59 8.044 -6.917 0.034 1.00 0.34 N ATOM 766 CA LYS A 59 9.326 -7.107 0.702 1.00 0.41 C ATOM 767 C LYS A 59 10.410 -6.247 0.056 1.00 0.41 C ATOM 768 O LYS A 59 11.333 -5.778 0.729 1.00 0.48 O ATOM 769 CB LYS A 59 9.736 -8.581 0.680 1.00 0.55 C ATOM 770 CG LYS A 59 8.808 -9.494 1.471 1.00 0.64 C ATOM 771 CD LYS A 59 9.286 -10.938 1.435 1.00 0.87 C ATOM 772 CE LYS A 59 8.315 -11.876 2.143 1.00 1.30 C ATOM 773 NZ LYS A 59 8.184 -11.569 3.593 1.00 1.96 N ATOM 0 H LYS A 59 7.685 -7.743 -0.445 1.00 0.34 H new ATOM 0 HA LYS A 59 9.212 -6.794 1.740 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.770 -8.923 -0.355 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.746 -8.673 1.079 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.754 -9.153 2.505 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.800 -9.433 1.062 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.407 -11.255 0.399 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.267 -11.008 1.906 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.336 -11.805 1.670 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.654 -12.905 2.022 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 7.594 -12.294 4.049 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.126 -11.562 4.033 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 7.740 -10.636 3.712 1.00 1.96 H new ATOM 787 N VAL A 60 10.273 -6.007 -1.244 1.00 0.44 N ATOM 788 CA VAL A 60 11.280 -5.272 -1.996 1.00 0.52 C ATOM 789 C VAL A 60 11.358 -3.820 -1.536 1.00 0.48 C ATOM 790 O VAL A 60 12.429 -3.333 -1.172 1.00 0.52 O ATOM 791 CB VAL A 60 10.997 -5.316 -3.515 1.00 0.62 C ATOM 792 CG1 VAL A 60 12.082 -4.582 -4.293 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.873 -6.757 -3.988 1.00 0.78 C ATOM 0 H VAL A 60 9.473 -6.312 -1.798 1.00 0.44 H new ATOM 0 HA VAL A 60 12.237 -5.758 -1.805 1.00 0.52 H new ATOM 0 HB VAL A 60 10.051 -4.808 -3.702 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.859 -4.628 -5.359 1.00 0.85 H new ATOM 0 HG12 VAL A 60 12.117 -3.540 -3.974 1.00 0.85 H new ATOM 0 HG13 VAL A 60 13.047 -5.052 -4.103 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.674 -6.772 -5.060 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.803 -7.288 -3.784 1.00 0.78 H new ATOM 0 HG23 VAL A 60 10.054 -7.244 -3.460 1.00 0.78 H new ATOM 803 N CYS A 61 10.216 -3.141 -1.527 1.00 0.44 N ATOM 804 CA CYS A 61 10.168 -1.737 -1.131 1.00 0.46 C ATOM 805 C CYS A 61 10.482 -1.568 0.349 1.00 0.43 C ATOM 806 O CYS A 61 11.049 -0.553 0.758 1.00 0.49 O ATOM 807 CB CYS A 61 8.812 -1.123 -1.463 1.00 0.49 C ATOM 808 SG CYS A 61 8.419 -1.135 -3.241 1.00 0.64 S ATOM 0 H CYS A 61 9.313 -3.538 -1.788 1.00 0.44 H new ATOM 0 HA CYS A 61 10.933 -1.209 -1.700 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.035 -1.666 -0.925 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.790 -0.095 -1.102 1.00 0.49 H new ATOM 813 N TYR A 62 10.110 -2.559 1.148 1.00 0.38 N ATOM 814 CA TYR A 62 10.417 -2.535 2.567 1.00 0.42 C ATOM 815 C TYR A 62 11.927 -2.449 2.764 1.00 0.48 C ATOM 816 O TYR A 62 12.419 -1.607 3.516 1.00 0.55 O ATOM 817 CB TYR A 62 9.858 -3.781 3.256 1.00 0.46 C ATOM 818 CG TYR A 62 9.834 -3.678 4.764 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.921 -4.082 5.531 1.00 0.65 C ATOM 820 CD2 TYR A 62 8.722 -3.169 5.421 1.00 0.60 C ATOM 821 CE1 TYR A 62 10.897 -3.981 6.909 1.00 0.77 C ATOM 822 CE2 TYR A 62 8.690 -3.067 6.797 1.00 0.73 C ATOM 823 CZ TYR A 62 9.780 -3.472 7.536 1.00 0.80 C ATOM 824 OH TYR A 62 9.752 -3.366 8.907 1.00 0.94 O ATOM 0 H TYR A 62 9.598 -3.385 0.837 1.00 0.38 H new ATOM 0 HA TYR A 62 9.950 -1.659 3.017 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.845 -3.962 2.896 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.457 -4.645 2.968 1.00 0.46 H new ATOM 0 HD1 TYR A 62 11.798 -4.481 5.042 1.00 0.65 H new ATOM 0 HD2 TYR A 62 7.867 -2.847 4.845 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.749 -4.299 7.492 1.00 0.77 H new ATOM 0 HE2 TYR A 62 7.815 -2.672 7.292 1.00 0.73 H new ATOM 0 HH TYR A 62 9.173 -2.619 9.166 1.00 0.94 H new ATOM 834 N GLY A 63 12.659 -3.304 2.056 1.00 0.51 N ATOM 835 CA GLY A 63 14.105 -3.287 2.132 1.00 0.62 C ATOM 836 C GLY A 63 14.694 -2.010 1.561 1.00 0.64 C ATOM 837 O GLY A 63 15.640 -1.455 2.113 1.00 0.80 O ATOM 0 H GLY A 63 12.273 -4.010 1.429 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.414 -3.394 3.172 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.506 -4.144 1.590 1.00 0.62 H new ATOM 841 N ARG A 64 14.119 -1.539 0.460 1.00 0.60 N ATOM 842 CA ARG A 64 14.580 -0.315 -0.193 1.00 0.68 C ATOM 843 C ARG A 64 14.575 0.869 0.776 1.00 0.71 C ATOM 844 O ARG A 64 15.523 1.654 0.817 1.00 0.84 O ATOM 845 CB ARG A 64 13.693 0.014 -1.399 1.00 0.73 C ATOM 846 CG ARG A 64 13.829 -0.972 -2.549 1.00 1.17 C ATOM 847 CD ARG A 64 12.760 -0.749 -3.614 1.00 1.29 C ATOM 848 NE ARG A 64 12.815 0.590 -4.198 1.00 1.76 N ATOM 849 CZ ARG A 64 11.752 1.235 -4.694 1.00 2.22 C ATOM 850 NH1 ARG A 64 10.539 0.694 -4.634 1.00 2.24 N ATOM 851 NH2 ARG A 64 11.894 2.432 -5.244 1.00 3.11 N ATOM 0 H ARG A 64 13.328 -1.988 -0.003 1.00 0.60 H new ATOM 0 HA ARG A 64 15.603 -0.487 -0.527 1.00 0.68 H new ATOM 0 HB2 ARG A 64 12.652 0.040 -1.076 1.00 0.73 H new ATOM 0 HB3 ARG A 64 13.940 1.013 -1.758 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.817 -0.872 -2.999 1.00 1.17 H new ATOM 0 HG3 ARG A 64 13.754 -1.990 -2.166 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.880 -1.490 -4.404 1.00 1.29 H new ATOM 0 HD3 ARG A 64 11.776 -0.909 -3.174 1.00 1.29 H new ATOM 0 HE ARG A 64 13.719 1.062 -4.229 1.00 1.76 H new ATOM 0 HH11 ARG A 64 10.410 -0.223 -4.206 1.00 2.24 H new ATOM 0 HH12 ARG A 64 9.737 1.196 -5.016 1.00 2.24 H new ATOM 0 HH21 ARG A 64 12.816 2.866 -5.291 1.00 3.11 H new ATOM 0 HH22 ARG A 64 11.081 2.920 -5.621 1.00 3.11 H new ATOM 865 N ARG A 65 13.501 0.988 1.547 1.00 0.67 N ATOM 866 CA ARG A 65 13.330 2.118 2.454 1.00 0.77 C ATOM 867 C ARG A 65 14.077 1.920 3.775 1.00 0.83 C ATOM 868 O ARG A 65 14.590 2.880 4.349 1.00 0.97 O ATOM 869 CB ARG A 65 11.846 2.357 2.726 1.00 0.84 C ATOM 870 CG ARG A 65 11.050 2.685 1.475 1.00 1.33 C ATOM 871 CD ARG A 65 9.592 2.961 1.795 1.00 1.31 C ATOM 872 NE ARG A 65 8.832 3.287 0.592 1.00 1.86 N ATOM 873 CZ ARG A 65 7.772 4.092 0.575 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.369 4.689 1.689 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.125 4.316 -0.560 1.00 2.98 N ATOM 0 H ARG A 65 12.734 0.316 1.563 1.00 0.67 H new ATOM 0 HA ARG A 65 13.758 2.992 1.963 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.422 1.469 3.195 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.742 3.175 3.439 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.486 3.555 0.984 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.118 1.855 0.772 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.153 2.088 2.278 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.524 3.786 2.504 1.00 1.31 H new ATOM 0 HE ARG A 65 9.132 2.872 -0.290 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.872 4.532 2.562 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.556 5.305 1.672 1.00 1.79 H new ATOM 0 HH21 ARG A 65 7.439 3.871 -1.422 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.313 4.933 -0.571 1.00 2.98 H new ATOM 889 N TYR A 66 14.139 0.686 4.256 1.00 0.82 N ATOM 890 CA TYR A 66 14.727 0.419 5.568 1.00 0.96 C ATOM 891 C TYR A 66 16.106 -0.233 5.455 1.00 1.07 C ATOM 892 O TYR A 66 16.487 -1.049 6.297 1.00 1.35 O ATOM 893 CB TYR A 66 13.795 -0.469 6.401 1.00 1.04 C ATOM 894 CG TYR A 66 12.462 0.172 6.725 1.00 1.07 C ATOM 895 CD1 TYR A 66 12.355 1.134 7.720 1.00 1.43 C ATOM 896 CD2 TYR A 66 11.312 -0.180 6.029 1.00 1.59 C ATOM 897 CE1 TYR A 66 11.142 1.727 8.013 1.00 1.50 C ATOM 898 CE2 TYR A 66 10.095 0.410 6.315 1.00 1.71 C ATOM 899 CZ TYR A 66 10.010 1.336 7.332 1.00 1.32 C ATOM 900 OH TYR A 66 8.808 1.956 7.592 1.00 1.50 O ATOM 0 H TYR A 66 13.795 -0.140 3.766 1.00 0.82 H new ATOM 0 HA TYR A 66 14.853 1.380 6.067 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.618 -1.399 5.861 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.296 -0.732 7.333 1.00 1.04 H new ATOM 0 HD1 TYR A 66 13.235 1.424 8.275 1.00 1.43 H new ATOM 0 HD2 TYR A 66 11.370 -0.927 5.251 1.00 1.59 H new ATOM 0 HE1 TYR A 66 11.082 2.493 8.772 1.00 1.50 H new ATOM 0 HE2 TYR A 66 9.216 0.147 5.745 1.00 1.71 H new ATOM 0 HH TYR A 66 8.109 1.564 7.028 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.823 -2.731 -3.614 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.157 1.423 -2.353 1.00 0.42 ZN