USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 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 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 31 HIS :FLIP no HE2:sc= -5.25! C(o=-12!,f=-9!) USER MOD Set 2.2: A 38 SER OG : rot 170:sc= -3.75! USER MOD Set 3.1: A 13 LYS NZ :NH3+ -132:sc= -0.211 (180deg=-2.08!) USER MOD Set 3.2: A 15 SER OG : rot 163:sc= -0.531! USER MOD Single : A 1 LYS N :NH3+ -163:sc= -0.141 (180deg=-0.757) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 86:sc= 0.121 USER MOD Single : A 25 THR OG1 : rot -112:sc= -0.281! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0878 K(o=-0.088,f=-1.9!) USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= -0.319 (180deg=-1.37!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0219 F(o=-0.97,f=-0.022) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -150:sc= -0.12 (180deg=-1.16) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.418 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0387 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.028 -8.165 -8.649 1.00 0.00 N ATOM 2 CA LYS A 1 -10.498 -8.351 -8.722 1.00 0.00 C ATOM 3 C LYS A 1 -11.204 -7.277 -7.907 1.00 0.00 C ATOM 4 O LYS A 1 -10.727 -6.868 -6.867 1.00 0.00 O ATOM 5 CB LYS A 1 -10.880 -9.723 -8.147 1.00 0.00 C ATOM 6 CG LYS A 1 -10.038 -10.806 -8.823 1.00 0.00 C ATOM 7 CD LYS A 1 -10.465 -12.176 -8.290 1.00 0.00 C ATOM 8 CE LYS A 1 -11.577 -12.736 -9.182 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.998 -13.404 -10.381 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.572 -8.700 -9.415 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.800 -7.155 -8.749 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.680 -8.509 -7.731 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.801 -8.283 -9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.715 -9.737 -7.070 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.940 -9.916 -8.310 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.170 -10.765 -9.904 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.979 -10.638 -8.625 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.614 -12.857 -8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.816 -12.087 -7.262 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.180 -13.447 -8.618 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.242 -11.930 -9.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.766 -13.778 -10.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.442 -12.716 -10.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.382 -14.186 -10.079 1.00 0.00 H new ATOM 25 N TYR A 2 -12.332 -6.838 -8.397 1.00 0.00 N ATOM 26 CA TYR A 2 -13.086 -5.790 -7.664 1.00 0.00 C ATOM 27 C TYR A 2 -14.587 -5.991 -7.824 1.00 0.00 C ATOM 28 O TYR A 2 -15.320 -5.051 -8.065 1.00 0.00 O ATOM 29 CB TYR A 2 -12.712 -4.424 -8.245 1.00 0.00 C ATOM 30 CG TYR A 2 -11.206 -4.204 -8.096 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.669 -3.843 -6.878 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.366 -4.361 -9.178 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.310 -3.641 -6.744 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.007 -4.160 -9.045 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.468 -3.799 -7.827 1.00 0.00 C ATOM 36 OH TYR A 2 -7.111 -3.597 -7.693 1.00 0.00 O ATOM 0 H TYR A 2 -12.758 -7.159 -9.266 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.833 -5.849 -6.605 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.996 -4.374 -9.296 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.259 -3.635 -7.729 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.316 -3.717 -6.023 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.775 -4.643 -10.137 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.902 -3.357 -5.785 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.360 -4.286 -9.901 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.670 -3.752 -8.555 1.00 0.00 H new ATOM 46 N ILE A 3 -15.011 -7.220 -7.685 1.00 0.00 N ATOM 47 CA ILE A 3 -16.459 -7.528 -7.821 1.00 0.00 C ATOM 48 C ILE A 3 -17.058 -7.859 -6.461 1.00 0.00 C ATOM 49 O ILE A 3 -16.824 -8.926 -5.928 1.00 0.00 O ATOM 50 CB ILE A 3 -16.605 -8.746 -8.733 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.681 -8.602 -9.937 1.00 0.00 C ATOM 52 CG2 ILE A 3 -18.056 -8.810 -9.235 1.00 0.00 C ATOM 53 CD1 ILE A 3 -15.932 -9.759 -10.906 1.00 0.00 C ATOM 0 H ILE A 3 -14.414 -8.022 -7.483 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.978 -6.664 -8.236 1.00 0.00 H new ATOM 0 HB ILE A 3 -16.347 -9.649 -8.180 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.860 -7.649 -10.436 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.640 -8.602 -9.614 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.177 -9.674 -9.888 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -18.732 -8.900 -8.384 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -18.290 -7.901 -9.789 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -15.273 -9.660 -11.769 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -15.732 -10.705 -10.403 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -16.970 -9.737 -11.238 1.00 0.00 H new ATOM 65 N CYS A 4 -17.822 -6.947 -5.914 1.00 0.00 N ATOM 66 CA CYS A 4 -18.423 -7.231 -4.590 1.00 0.00 C ATOM 67 C CYS A 4 -19.123 -8.579 -4.594 1.00 0.00 C ATOM 68 O CYS A 4 -20.010 -8.822 -5.384 1.00 0.00 O ATOM 69 CB CYS A 4 -19.452 -6.156 -4.242 1.00 0.00 C ATOM 70 SG CYS A 4 -20.614 -6.571 -2.928 1.00 0.00 S ATOM 0 H CYS A 4 -18.048 -6.040 -6.321 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.620 -7.239 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.919 -5.250 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.020 -5.920 -5.142 1.00 0.00 H new ATOM 75 N GLU A 5 -18.720 -9.419 -3.693 1.00 0.00 N ATOM 76 CA GLU A 5 -19.336 -10.763 -3.613 1.00 0.00 C ATOM 77 C GLU A 5 -20.810 -10.694 -3.207 1.00 0.00 C ATOM 78 O GLU A 5 -21.542 -11.650 -3.374 1.00 0.00 O ATOM 79 CB GLU A 5 -18.575 -11.572 -2.552 1.00 0.00 C ATOM 80 CG GLU A 5 -17.121 -11.748 -3.001 1.00 0.00 C ATOM 81 CD GLU A 5 -16.379 -10.421 -2.840 1.00 0.00 C ATOM 82 OE1 GLU A 5 -16.219 -10.025 -1.698 1.00 0.00 O ATOM 83 OE2 GLU A 5 -16.013 -9.877 -3.869 1.00 0.00 O ATOM 0 H GLU A 5 -17.989 -9.233 -3.007 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.280 -11.228 -4.597 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.612 -11.059 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -19.046 -12.545 -2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.636 -12.523 -2.408 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -17.086 -12.074 -4.041 1.00 0.00 H new ATOM 90 N GLU A 6 -21.224 -9.568 -2.687 1.00 0.00 N ATOM 91 CA GLU A 6 -22.638 -9.438 -2.272 1.00 0.00 C ATOM 92 C GLU A 6 -23.500 -8.848 -3.387 1.00 0.00 C ATOM 93 O GLU A 6 -24.322 -9.532 -3.965 1.00 0.00 O ATOM 94 CB GLU A 6 -22.701 -8.507 -1.051 1.00 0.00 C ATOM 95 CG GLU A 6 -24.046 -8.696 -0.346 1.00 0.00 C ATOM 96 CD GLU A 6 -24.159 -7.692 0.802 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.197 -7.610 1.547 1.00 0.00 O ATOM 98 OE2 GLU A 6 -25.201 -7.061 0.868 1.00 0.00 O ATOM 0 H GLU A 6 -20.644 -8.743 -2.535 1.00 0.00 H new ATOM 0 HA GLU A 6 -23.023 -10.430 -2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -21.883 -8.729 -0.366 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -22.582 -7.469 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.864 -8.552 -1.052 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -24.130 -9.714 0.036 1.00 0.00 H new ATOM 105 N CYS A 7 -23.299 -7.590 -3.667 1.00 0.00 N ATOM 106 CA CYS A 7 -24.102 -6.946 -4.737 1.00 0.00 C ATOM 107 C CYS A 7 -23.620 -7.358 -6.123 1.00 0.00 C ATOM 108 O CYS A 7 -24.415 -7.641 -6.998 1.00 0.00 O ATOM 109 CB CYS A 7 -23.952 -5.426 -4.622 1.00 0.00 C ATOM 110 SG CYS A 7 -23.912 -4.716 -2.979 1.00 0.00 S ATOM 0 H CYS A 7 -22.619 -6.987 -3.204 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.139 -7.259 -4.614 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.033 -5.140 -5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -24.776 -4.965 -5.166 1.00 0.00 H new ATOM 115 N GLY A 8 -22.321 -7.381 -6.300 1.00 0.00 N ATOM 116 CA GLY A 8 -21.765 -7.770 -7.628 1.00 0.00 C ATOM 117 C GLY A 8 -21.291 -6.525 -8.384 1.00 0.00 C ATOM 118 O GLY A 8 -21.062 -6.573 -9.575 1.00 0.00 O ATOM 0 H GLY A 8 -21.629 -7.149 -5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -20.934 -8.463 -7.495 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -22.524 -8.292 -8.210 1.00 0.00 H new ATOM 122 N ILE A 9 -21.152 -5.430 -7.675 1.00 0.00 N ATOM 123 CA ILE A 9 -20.698 -4.191 -8.347 1.00 0.00 C ATOM 124 C ILE A 9 -19.347 -4.414 -9.020 1.00 0.00 C ATOM 125 O ILE A 9 -18.408 -4.862 -8.396 1.00 0.00 O ATOM 126 CB ILE A 9 -20.581 -3.066 -7.301 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.643 -1.714 -8.001 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.229 -3.174 -6.567 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.091 -1.213 -7.999 1.00 0.00 C ATOM 0 H ILE A 9 -21.333 -5.349 -6.674 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.422 -3.912 -9.112 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.400 -3.160 -6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.997 -0.998 -7.493 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.278 -1.803 -9.024 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.151 -2.376 -5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.163 -4.140 -6.066 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.416 -3.082 -7.287 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.142 -0.246 -8.499 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.724 -1.927 -8.526 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.439 -1.109 -6.971 1.00 0.00 H new ATOM 141 N ARG A 10 -19.277 -4.103 -10.287 1.00 0.00 N ATOM 142 CA ARG A 10 -17.998 -4.289 -11.019 1.00 0.00 C ATOM 143 C ARG A 10 -17.230 -2.975 -11.148 1.00 0.00 C ATOM 144 O ARG A 10 -17.516 -2.177 -12.019 1.00 0.00 O ATOM 145 CB ARG A 10 -18.331 -4.804 -12.427 1.00 0.00 C ATOM 146 CG ARG A 10 -17.030 -5.119 -13.176 1.00 0.00 C ATOM 147 CD ARG A 10 -17.286 -6.246 -14.179 1.00 0.00 C ATOM 148 NE ARG A 10 -16.266 -6.167 -15.262 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.378 -6.940 -16.308 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.569 -7.252 -16.739 1.00 0.00 N ATOM 151 NH2 ARG A 10 -15.294 -7.373 -16.891 1.00 0.00 N ATOM 0 H ARG A 10 -20.048 -3.730 -10.841 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.375 -4.993 -10.468 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.951 -5.698 -12.362 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.906 -4.056 -12.973 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.670 -4.230 -13.694 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.253 -5.413 -12.471 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.233 -7.214 -13.681 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -18.288 -6.158 -14.598 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.486 -5.514 -15.187 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.395 -6.893 -16.260 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.674 -7.855 -17.555 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.379 -7.107 -16.528 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.362 -7.978 -17.709 1.00 0.00 H new HETATM 165 N ABA A 11 -16.268 -2.781 -10.274 1.00 0.00 N HETATM 166 CA ABA A 11 -15.460 -1.525 -10.323 1.00 0.00 C HETATM 167 C ABA A 11 -13.991 -1.862 -10.544 1.00 0.00 C HETATM 168 O ABA A 11 -13.229 -1.987 -9.606 1.00 0.00 O HETATM 169 CB ABA A 11 -15.593 -0.785 -8.980 1.00 0.00 C HETATM 170 CG ABA A 11 -17.074 -0.557 -8.648 1.00 0.00 C HETATM 0 HG3 ABA A 11 -17.583 -1.518 -8.579 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -17.535 0.042 -9.433 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -17.157 -0.033 -7.696 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -15.072 0.171 -9.030 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.120 -1.365 -8.188 1.00 0.00 H new HETATM 0 HA ABA A 11 -15.822 -0.901 -11.140 1.00 0.00 H new ATOM 178 N LYS A 12 -13.626 -2.001 -11.784 1.00 0.00 N ATOM 179 CA LYS A 12 -12.218 -2.330 -12.108 1.00 0.00 C ATOM 180 C LYS A 12 -11.223 -1.518 -11.276 1.00 0.00 C ATOM 181 O LYS A 12 -10.087 -1.922 -11.116 1.00 0.00 O ATOM 182 CB LYS A 12 -11.984 -2.016 -13.591 1.00 0.00 C ATOM 183 CG LYS A 12 -12.539 -3.163 -14.439 1.00 0.00 C ATOM 184 CD LYS A 12 -11.418 -4.176 -14.710 1.00 0.00 C ATOM 185 CE LYS A 12 -10.417 -3.591 -15.718 1.00 0.00 C ATOM 186 NZ LYS A 12 -10.364 -4.435 -16.945 1.00 0.00 N ATOM 0 H LYS A 12 -14.245 -1.900 -12.588 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.056 -3.384 -11.883 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.473 -1.079 -13.859 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.919 -1.886 -13.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.366 -3.648 -13.921 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.934 -2.778 -15.379 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.907 -4.424 -13.779 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.840 -5.103 -15.099 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.708 -2.574 -15.981 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.427 -3.533 -15.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.683 -4.028 -17.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.065 -5.398 -16.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.306 -4.469 -17.384 1.00 0.00 H new ATOM 200 N LYS A 13 -11.659 -0.396 -10.755 1.00 0.00 N ATOM 201 CA LYS A 13 -10.727 0.435 -9.937 1.00 0.00 C ATOM 202 C LYS A 13 -10.941 0.202 -8.415 1.00 0.00 C ATOM 203 O LYS A 13 -12.058 0.000 -7.982 1.00 0.00 O ATOM 204 CB LYS A 13 -11.020 1.911 -10.245 1.00 0.00 C ATOM 205 CG LYS A 13 -10.688 2.192 -11.712 1.00 0.00 C ATOM 206 CD LYS A 13 -11.341 3.512 -12.129 1.00 0.00 C ATOM 207 CE LYS A 13 -10.815 4.640 -11.239 1.00 0.00 C ATOM 208 NZ LYS A 13 -11.685 4.806 -10.041 1.00 0.00 N ATOM 0 H LYS A 13 -12.604 -0.026 -10.859 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.702 0.161 -10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.068 2.136 -10.047 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.428 2.555 -9.595 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.608 2.247 -11.849 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.049 1.379 -12.342 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.120 3.726 -13.175 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.425 3.439 -12.040 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.794 4.419 -10.927 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.782 5.572 -11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.915 5.812 -9.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.563 4.264 -10.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.185 4.458 -9.198 1.00 0.00 H new ATOM 222 N PRO A 14 -9.857 0.236 -7.619 1.00 0.00 N ATOM 223 CA PRO A 14 -9.971 0.029 -6.166 1.00 0.00 C ATOM 224 C PRO A 14 -10.790 1.134 -5.515 1.00 0.00 C ATOM 225 O PRO A 14 -11.874 0.891 -5.041 1.00 0.00 O ATOM 226 CB PRO A 14 -8.524 0.103 -5.638 1.00 0.00 C ATOM 227 CG PRO A 14 -7.616 0.521 -6.827 1.00 0.00 C ATOM 228 CD PRO A 14 -8.474 0.469 -8.098 1.00 0.00 C ATOM 0 HA PRO A 14 -10.465 -0.917 -5.942 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.449 0.825 -4.825 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.212 -0.861 -5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.219 1.524 -6.673 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.762 -0.151 -6.913 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.403 1.400 -8.660 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.147 -0.331 -8.763 1.00 0.00 H new ATOM 236 N SER A 15 -10.238 2.330 -5.513 1.00 0.00 N ATOM 237 CA SER A 15 -10.950 3.495 -4.900 1.00 0.00 C ATOM 238 C SER A 15 -12.462 3.332 -4.976 1.00 0.00 C ATOM 239 O SER A 15 -13.154 3.470 -3.990 1.00 0.00 O ATOM 240 CB SER A 15 -10.551 4.760 -5.673 1.00 0.00 C ATOM 241 OG SER A 15 -11.102 4.563 -6.968 1.00 0.00 O ATOM 0 H SER A 15 -9.324 2.545 -5.911 1.00 0.00 H new ATOM 0 HA SER A 15 -10.669 3.562 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.951 5.658 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.468 4.877 -5.714 1.00 0.00 H new ATOM 0 HG SER A 15 -11.136 5.420 -7.443 1.00 0.00 H new ATOM 247 N MET A 16 -12.946 3.027 -6.144 1.00 0.00 N ATOM 248 CA MET A 16 -14.407 2.850 -6.295 1.00 0.00 C ATOM 249 C MET A 16 -14.886 1.655 -5.474 1.00 0.00 C ATOM 250 O MET A 16 -15.852 1.752 -4.744 1.00 0.00 O ATOM 251 CB MET A 16 -14.707 2.600 -7.776 1.00 0.00 C ATOM 252 CG MET A 16 -14.733 3.937 -8.517 1.00 0.00 C ATOM 253 SD MET A 16 -15.017 3.893 -10.304 1.00 0.00 S ATOM 254 CE MET A 16 -15.602 5.597 -10.482 1.00 0.00 C ATOM 0 H MET A 16 -12.396 2.894 -6.993 1.00 0.00 H new ATOM 0 HA MET A 16 -14.923 3.743 -5.942 1.00 0.00 H new ATOM 0 HB2 MET A 16 -13.949 1.946 -8.207 1.00 0.00 H new ATOM 0 HB3 MET A 16 -15.665 2.092 -7.884 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.509 4.556 -8.068 1.00 0.00 H new ATOM 0 HG3 MET A 16 -13.782 4.439 -8.339 1.00 0.00 H new ATOM 0 HE1 MET A 16 -15.840 5.793 -11.528 1.00 0.00 H new ATOM 0 HE2 MET A 16 -16.495 5.741 -9.873 1.00 0.00 H new ATOM 0 HE3 MET A 16 -14.824 6.285 -10.152 1.00 0.00 H new ATOM 264 N LEU A 17 -14.200 0.548 -5.605 1.00 0.00 N ATOM 265 CA LEU A 17 -14.609 -0.653 -4.834 1.00 0.00 C ATOM 266 C LEU A 17 -14.313 -0.428 -3.354 1.00 0.00 C ATOM 267 O LEU A 17 -15.201 -0.488 -2.526 1.00 0.00 O ATOM 268 CB LEU A 17 -13.788 -1.860 -5.346 1.00 0.00 C ATOM 269 CG LEU A 17 -14.454 -3.223 -4.964 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.744 -3.281 -3.459 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.767 -3.434 -5.746 1.00 0.00 C ATOM 0 H LEU A 17 -13.385 0.429 -6.206 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.675 -0.841 -4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -13.687 -1.797 -6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.782 -1.818 -4.929 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.754 -4.017 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.207 -4.237 -3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.811 -3.177 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.420 -2.470 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.210 -4.389 -5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.463 -2.628 -5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.557 -3.435 -6.816 1.00 0.00 H new ATOM 283 N LYS A 18 -13.057 -0.173 -3.059 1.00 0.00 N ATOM 284 CA LYS A 18 -12.644 0.066 -1.647 1.00 0.00 C ATOM 285 C LYS A 18 -13.743 0.773 -0.855 1.00 0.00 C ATOM 286 O LYS A 18 -14.034 0.417 0.272 1.00 0.00 O ATOM 287 CB LYS A 18 -11.399 0.958 -1.659 1.00 0.00 C ATOM 288 CG LYS A 18 -10.209 0.142 -2.169 1.00 0.00 C ATOM 289 CD LYS A 18 -8.944 1.008 -2.138 1.00 0.00 C ATOM 290 CE LYS A 18 -8.609 1.389 -0.690 1.00 0.00 C ATOM 291 NZ LYS A 18 -7.139 1.550 -0.524 1.00 0.00 N ATOM 0 H LYS A 18 -12.302 -0.121 -3.743 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.445 -0.895 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.563 1.825 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.196 1.335 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.071 -0.745 -1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.401 -0.204 -3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.110 0.465 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.094 1.908 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.115 2.317 -0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.976 0.620 -0.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.927 1.808 0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.663 0.655 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.798 2.300 -1.159 1.00 0.00 H new ATOM 305 N LYS A 19 -14.328 1.770 -1.454 1.00 0.00 N ATOM 306 CA LYS A 19 -15.399 2.496 -0.749 1.00 0.00 C ATOM 307 C LYS A 19 -16.677 1.666 -0.758 1.00 0.00 C ATOM 308 O LYS A 19 -17.374 1.576 0.237 1.00 0.00 O ATOM 309 CB LYS A 19 -15.659 3.828 -1.482 1.00 0.00 C ATOM 310 CG LYS A 19 -14.455 4.774 -1.286 1.00 0.00 C ATOM 311 CD LYS A 19 -14.957 6.207 -1.077 1.00 0.00 C ATOM 312 CE LYS A 19 -15.670 6.684 -2.343 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.005 7.903 -2.882 1.00 0.00 N ATOM 0 H LYS A 19 -14.109 2.106 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.098 2.683 0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.820 3.644 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.566 4.294 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.865 4.455 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.800 4.730 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.638 6.245 -0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.121 6.867 -0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.660 5.894 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.715 6.900 -2.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.499 8.217 -3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.036 8.660 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.014 7.685 -3.112 1.00 0.00 H new ATOM 327 N HIS A 20 -16.951 1.052 -1.875 1.00 0.00 N ATOM 328 CA HIS A 20 -18.174 0.227 -1.964 1.00 0.00 C ATOM 329 C HIS A 20 -18.175 -0.831 -0.880 1.00 0.00 C ATOM 330 O HIS A 20 -19.105 -0.935 -0.105 1.00 0.00 O ATOM 331 CB HIS A 20 -18.192 -0.486 -3.317 1.00 0.00 C ATOM 332 CG HIS A 20 -19.394 -1.405 -3.366 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.438 -1.228 -4.075 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.619 -2.567 -2.662 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.286 -2.162 -3.874 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.823 -3.023 -2.996 1.00 0.00 N ATOM 0 H HIS A 20 -16.382 1.089 -2.721 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.044 0.874 -1.848 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.240 0.242 -4.127 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.274 -1.057 -3.455 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.578 -0.447 -4.716 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.938 -3.027 -1.962 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.249 -2.234 -4.358 1.00 0.00 H new ATOM 344 N ILE A 21 -17.123 -1.603 -0.843 1.00 0.00 N ATOM 345 CA ILE A 21 -17.045 -2.663 0.186 1.00 0.00 C ATOM 346 C ILE A 21 -17.153 -2.052 1.585 1.00 0.00 C ATOM 347 O ILE A 21 -17.708 -2.654 2.483 1.00 0.00 O ATOM 348 CB ILE A 21 -15.707 -3.419 0.022 1.00 0.00 C ATOM 349 CG1 ILE A 21 -15.578 -4.544 1.061 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.545 -2.433 0.202 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.804 -5.888 0.370 1.00 0.00 C ATOM 0 H ILE A 21 -16.325 -1.543 -1.476 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.872 -3.361 0.061 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.680 -3.861 -0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -14.591 -4.519 1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -16.306 -4.404 1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.598 -2.961 0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.615 -1.647 -0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.595 -1.990 1.196 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.714 -6.692 1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.801 -5.908 -0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.058 -6.024 -0.413 1.00 0.00 H new ATOM 363 N ARG A 22 -16.638 -0.860 1.747 1.00 0.00 N ATOM 364 CA ARG A 22 -16.717 -0.225 3.087 1.00 0.00 C ATOM 365 C ARG A 22 -18.158 0.128 3.432 1.00 0.00 C ATOM 366 O ARG A 22 -18.488 0.319 4.575 1.00 0.00 O ATOM 367 CB ARG A 22 -15.876 1.058 3.077 1.00 0.00 C ATOM 368 CG ARG A 22 -14.403 0.689 3.263 1.00 0.00 C ATOM 369 CD ARG A 22 -13.539 1.925 3.007 1.00 0.00 C ATOM 370 NE ARG A 22 -12.162 1.663 3.512 1.00 0.00 N ATOM 371 CZ ARG A 22 -11.743 2.283 4.582 1.00 0.00 C ATOM 372 NH1 ARG A 22 -11.166 3.446 4.451 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.912 1.718 5.746 1.00 0.00 N ATOM 0 H ARG A 22 -16.176 -0.311 1.022 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.340 -0.925 3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.015 1.592 2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.200 1.727 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.234 0.315 4.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.127 -0.111 2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.513 2.153 1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.966 2.794 3.508 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.552 1.005 3.026 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.049 3.856 3.524 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.832 3.945 5.275 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.365 0.806 5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.591 2.188 6.592 1.00 0.00 H new ATOM 387 N THR A 23 -18.992 0.208 2.437 1.00 0.00 N ATOM 388 CA THR A 23 -20.414 0.549 2.714 1.00 0.00 C ATOM 389 C THR A 23 -21.127 -0.594 3.429 1.00 0.00 C ATOM 390 O THR A 23 -22.054 -0.368 4.181 1.00 0.00 O ATOM 391 CB THR A 23 -21.118 0.818 1.386 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.275 1.717 0.690 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.414 1.603 1.616 1.00 0.00 C ATOM 0 H THR A 23 -18.757 0.055 1.456 1.00 0.00 H new ATOM 0 HA THR A 23 -20.443 1.428 3.357 1.00 0.00 H new ATOM 0 HB THR A 23 -21.322 -0.123 0.875 1.00 0.00 H new ATOM 0 HG1 THR A 23 -19.591 1.213 0.202 1.00 0.00 H new ATOM 0 HG21 THR A 23 -22.903 1.786 0.659 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.079 1.027 2.259 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.183 2.555 2.093 1.00 0.00 H new ATOM 401 N HIS A 24 -20.691 -1.803 3.188 1.00 0.00 N ATOM 402 CA HIS A 24 -21.353 -2.950 3.862 1.00 0.00 C ATOM 403 C HIS A 24 -20.971 -2.981 5.339 1.00 0.00 C ATOM 404 O HIS A 24 -21.179 -3.968 6.016 1.00 0.00 O ATOM 405 CB HIS A 24 -20.882 -4.260 3.204 1.00 0.00 C ATOM 406 CG HIS A 24 -21.538 -4.420 1.825 1.00 0.00 C ATOM 407 ND1 HIS A 24 -22.786 -4.634 1.609 1.00 0.00 N ATOM 408 CD2 HIS A 24 -20.956 -4.392 0.570 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.016 -4.738 0.349 1.00 0.00 C ATOM 410 NE2 HIS A 24 -21.914 -4.593 -0.330 1.00 0.00 N ATOM 0 H HIS A 24 -19.919 -2.040 2.565 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.434 -2.843 3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.797 -4.255 3.101 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -21.139 -5.108 3.839 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -23.496 -4.711 2.337 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.909 -4.235 0.359 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -23.987 -4.920 -0.086 1.00 0.00 H new ATOM 418 N THR A 25 -20.413 -1.893 5.811 1.00 0.00 N ATOM 419 CA THR A 25 -20.009 -1.833 7.233 1.00 0.00 C ATOM 420 C THR A 25 -21.166 -1.368 8.096 1.00 0.00 C ATOM 421 O THR A 25 -22.110 -2.095 8.332 1.00 0.00 O ATOM 422 CB THR A 25 -18.878 -0.811 7.353 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.352 0.341 6.704 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.651 -1.245 6.539 1.00 0.00 C ATOM 0 H THR A 25 -20.224 -1.051 5.268 1.00 0.00 H new ATOM 0 HA THR A 25 -19.695 -2.823 7.565 1.00 0.00 H new ATOM 0 HB THR A 25 -18.606 -0.683 8.401 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.838 0.489 5.883 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.863 -0.499 6.643 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.292 -2.206 6.907 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.926 -1.338 5.488 1.00 0.00 H new ATOM 432 N ASP A 26 -21.066 -0.155 8.549 1.00 0.00 N ATOM 433 CA ASP A 26 -22.137 0.404 9.399 1.00 0.00 C ATOM 434 C ASP A 26 -22.301 1.880 9.096 1.00 0.00 C ATOM 435 O ASP A 26 -22.747 2.653 9.921 1.00 0.00 O ATOM 436 CB ASP A 26 -21.742 0.231 10.873 1.00 0.00 C ATOM 437 CG ASP A 26 -21.540 -1.256 11.173 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.547 -1.944 11.203 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.390 -1.621 11.356 1.00 0.00 O ATOM 0 H ASP A 26 -20.284 0.474 8.365 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.075 -0.114 9.201 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.826 0.783 11.083 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.517 0.642 11.520 1.00 0.00 H new ATOM 444 N VAL A 27 -21.931 2.232 7.902 1.00 0.00 N ATOM 445 CA VAL A 27 -22.037 3.649 7.476 1.00 0.00 C ATOM 446 C VAL A 27 -23.328 3.891 6.684 1.00 0.00 C ATOM 447 O VAL A 27 -23.336 4.562 5.674 1.00 0.00 O ATOM 448 CB VAL A 27 -20.813 3.957 6.599 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.767 2.973 5.430 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.904 5.391 6.066 1.00 0.00 C ATOM 0 H VAL A 27 -21.557 1.595 7.198 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.066 4.301 8.349 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.906 3.856 7.194 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.900 3.189 4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.693 1.955 5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.675 3.072 4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.034 5.604 5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.810 5.501 5.471 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.932 6.089 6.903 1.00 0.00 H new ATOM 460 N ARG A 28 -24.385 3.322 7.178 1.00 0.00 N ATOM 461 CA ARG A 28 -25.714 3.465 6.524 1.00 0.00 C ATOM 462 C ARG A 28 -26.692 4.211 7.471 1.00 0.00 C ATOM 463 O ARG A 28 -27.395 3.585 8.234 1.00 0.00 O ATOM 464 CB ARG A 28 -26.262 2.051 6.301 1.00 0.00 C ATOM 465 CG ARG A 28 -25.567 1.410 5.100 1.00 0.00 C ATOM 466 CD ARG A 28 -25.552 -0.107 5.291 1.00 0.00 C ATOM 467 NE ARG A 28 -25.062 -0.752 4.043 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.364 -1.999 3.808 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.744 -2.934 4.478 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.277 -2.273 2.917 1.00 0.00 N ATOM 0 H ARG A 28 -24.387 2.752 8.024 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.617 4.020 5.591 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.102 1.444 7.192 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.338 2.091 6.132 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.089 1.669 4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.549 1.789 5.007 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.908 -0.374 6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.553 -0.465 5.531 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.496 -0.225 3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.038 -2.683 5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.966 -3.915 4.309 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.743 -1.517 2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.524 -3.243 2.722 1.00 0.00 H new ATOM 484 N PRO A 29 -26.711 5.540 7.418 1.00 0.00 N ATOM 485 CA PRO A 29 -27.608 6.326 8.284 1.00 0.00 C ATOM 486 C PRO A 29 -29.092 6.079 7.986 1.00 0.00 C ATOM 487 O PRO A 29 -29.918 6.158 8.871 1.00 0.00 O ATOM 488 CB PRO A 29 -27.258 7.798 7.983 1.00 0.00 C ATOM 489 CG PRO A 29 -26.104 7.801 6.939 1.00 0.00 C ATOM 490 CD PRO A 29 -25.846 6.341 6.535 1.00 0.00 C ATOM 0 HA PRO A 29 -27.467 6.048 9.328 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.128 8.327 7.594 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.952 8.313 8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.376 8.398 6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.204 8.247 7.363 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.090 6.173 5.486 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.797 6.076 6.664 1.00 0.00 H new ATOM 498 N TYR A 30 -29.407 5.789 6.756 1.00 0.00 N ATOM 499 CA TYR A 30 -30.835 5.541 6.411 1.00 0.00 C ATOM 500 C TYR A 30 -31.308 4.200 6.972 1.00 0.00 C ATOM 501 O TYR A 30 -30.792 3.170 6.611 1.00 0.00 O ATOM 502 CB TYR A 30 -30.959 5.513 4.882 1.00 0.00 C ATOM 503 CG TYR A 30 -30.523 6.867 4.319 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.310 7.987 4.496 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.334 6.988 3.629 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.914 9.209 3.991 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.938 8.210 3.124 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.726 9.329 3.301 1.00 0.00 C ATOM 509 OH TYR A 30 -29.330 10.550 2.794 1.00 0.00 O ATOM 0 H TYR A 30 -28.747 5.713 5.982 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.450 6.331 6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.339 4.717 4.469 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.988 5.299 4.592 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.243 7.907 5.034 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.708 6.120 3.483 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.539 10.078 4.137 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.005 8.291 2.586 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.468 10.451 2.338 1.00 0.00 H new ATOM 519 N HIS A 31 -32.295 4.247 7.845 1.00 0.00 N ATOM 520 CA HIS A 31 -32.823 2.980 8.447 1.00 0.00 C ATOM 521 C HIS A 31 -34.335 2.870 8.275 1.00 0.00 C ATOM 522 O HIS A 31 -35.044 3.851 8.387 1.00 0.00 O ATOM 523 CB HIS A 31 -32.513 2.995 9.953 1.00 0.00 C ATOM 524 CG HIS A 31 -31.002 3.101 10.168 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.245 4.170 10.609 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.184 2.171 9.979 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.940 3.802 10.663 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -28.997 2.537 10.253 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.752 5.102 8.162 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.351 2.135 7.945 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.018 3.836 10.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.894 2.087 10.421 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -30.610 5.090 10.855 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.452 1.185 9.628 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.080 4.383 10.961 1.00 0.00 H new ATOM 536 N CYS A 32 -34.811 1.675 8.006 1.00 0.00 N ATOM 537 CA CYS A 32 -36.280 1.509 7.829 1.00 0.00 C ATOM 538 C CYS A 32 -37.007 1.784 9.139 1.00 0.00 C ATOM 539 O CYS A 32 -36.464 1.580 10.207 1.00 0.00 O ATOM 540 CB CYS A 32 -36.584 0.060 7.407 1.00 0.00 C ATOM 541 SG CYS A 32 -38.301 -0.504 7.618 1.00 0.00 S ATOM 0 H CYS A 32 -34.254 0.827 7.904 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.617 2.211 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.314 -0.053 6.357 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.934 -0.605 7.976 1.00 0.00 H new ATOM 546 N THR A 33 -38.223 2.241 9.037 1.00 0.00 N ATOM 547 CA THR A 33 -38.995 2.530 10.269 1.00 0.00 C ATOM 548 C THR A 33 -39.537 1.235 10.869 1.00 0.00 C ATOM 549 O THR A 33 -40.363 1.254 11.759 1.00 0.00 O ATOM 550 CB THR A 33 -40.169 3.444 9.902 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.587 4.554 9.247 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.825 4.040 11.159 1.00 0.00 C ATOM 0 H THR A 33 -38.710 2.425 8.160 1.00 0.00 H new ATOM 0 HA THR A 33 -38.347 3.012 11.001 1.00 0.00 H new ATOM 0 HB THR A 33 -40.902 2.882 9.323 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.290 5.183 8.982 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.654 4.684 10.866 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.197 3.234 11.792 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.089 4.625 11.711 1.00 0.00 H new ATOM 560 N TYR A 34 -39.053 0.131 10.362 1.00 0.00 N ATOM 561 CA TYR A 34 -39.517 -1.184 10.876 1.00 0.00 C ATOM 562 C TYR A 34 -38.360 -2.180 10.913 1.00 0.00 C ATOM 563 O TYR A 34 -37.921 -2.589 11.969 1.00 0.00 O ATOM 564 CB TYR A 34 -40.603 -1.728 9.931 1.00 0.00 C ATOM 565 CG TYR A 34 -41.771 -0.739 9.863 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.739 0.324 8.983 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.880 -0.907 10.668 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.800 1.203 8.907 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.940 -0.025 10.592 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.908 1.036 9.711 1.00 0.00 C ATOM 571 OH TYR A 34 -44.969 1.914 9.633 1.00 0.00 O ATOM 0 H TYR A 34 -38.358 0.087 9.616 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.910 -1.054 11.884 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.188 -1.884 8.935 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.955 -2.697 10.285 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.877 0.469 8.349 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.919 -1.734 11.362 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.762 2.029 8.212 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.801 -0.167 11.228 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.664 1.645 10.270 1.00 0.00 H new ATOM 581 N CYS A 35 -37.889 -2.551 9.752 1.00 0.00 N ATOM 582 CA CYS A 35 -36.761 -3.519 9.690 1.00 0.00 C ATOM 583 C CYS A 35 -35.504 -2.942 10.313 1.00 0.00 C ATOM 584 O CYS A 35 -35.423 -1.760 10.584 1.00 0.00 O ATOM 585 CB CYS A 35 -36.436 -3.811 8.215 1.00 0.00 C ATOM 586 SG CYS A 35 -37.785 -4.261 7.122 1.00 0.00 S ATOM 0 H CYS A 35 -38.236 -2.226 8.849 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.062 -4.417 10.230 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.952 -2.927 7.800 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.703 -4.618 8.189 1.00 0.00 H new ATOM 591 N ASN A 36 -34.542 -3.795 10.525 1.00 0.00 N ATOM 592 CA ASN A 36 -33.273 -3.335 11.123 1.00 0.00 C ATOM 593 C ASN A 36 -32.262 -3.109 10.009 1.00 0.00 C ATOM 594 O ASN A 36 -31.087 -2.918 10.250 1.00 0.00 O ATOM 595 CB ASN A 36 -32.746 -4.429 12.064 1.00 0.00 C ATOM 596 CG ASN A 36 -31.823 -3.799 13.110 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.509 -2.627 13.050 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.368 -4.541 14.082 1.00 0.00 N ATOM 0 H ASN A 36 -34.586 -4.791 10.308 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.430 -2.410 11.678 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.578 -4.934 12.554 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.206 -5.185 11.494 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.752 -4.136 14.787 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.629 -5.526 14.137 1.00 0.00 H new ATOM 605 N PHE A 37 -32.759 -3.136 8.797 1.00 0.00 N ATOM 606 CA PHE A 37 -31.875 -2.930 7.627 1.00 0.00 C ATOM 607 C PHE A 37 -31.571 -1.455 7.436 1.00 0.00 C ATOM 608 O PHE A 37 -32.362 -0.601 7.809 1.00 0.00 O ATOM 609 CB PHE A 37 -32.603 -3.446 6.381 1.00 0.00 C ATOM 610 CG PHE A 37 -31.577 -3.818 5.313 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.887 -5.016 5.388 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.325 -2.965 4.254 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.964 -5.353 4.420 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.401 -3.303 3.287 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.721 -4.496 3.371 1.00 0.00 C ATOM 0 H PHE A 37 -33.742 -3.293 8.575 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.938 -3.463 7.787 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.211 -4.314 6.635 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.281 -2.682 6.000 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.073 -5.691 6.210 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.856 -2.027 4.183 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.431 -6.290 4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.211 -2.631 2.463 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.997 -4.760 2.614 1.00 0.00 H new ATOM 625 N SER A 38 -30.431 -1.179 6.853 1.00 0.00 N ATOM 626 CA SER A 38 -30.052 0.228 6.626 1.00 0.00 C ATOM 627 C SER A 38 -29.458 0.419 5.240 1.00 0.00 C ATOM 628 O SER A 38 -28.825 -0.471 4.707 1.00 0.00 O ATOM 629 CB SER A 38 -29.009 0.614 7.674 1.00 0.00 C ATOM 630 OG SER A 38 -29.046 2.028 7.690 1.00 0.00 O ATOM 0 H SER A 38 -29.756 -1.872 6.529 1.00 0.00 H new ATOM 0 HA SER A 38 -30.940 0.855 6.704 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.252 0.197 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.019 0.244 7.407 1.00 0.00 H new ATOM 0 HG SER A 38 -28.516 2.361 8.444 1.00 0.00 H new ATOM 636 N PHE A 39 -29.680 1.586 4.686 1.00 0.00 N ATOM 637 CA PHE A 39 -29.147 1.880 3.333 1.00 0.00 C ATOM 638 C PHE A 39 -28.147 3.029 3.367 1.00 0.00 C ATOM 639 O PHE A 39 -28.133 3.824 4.287 1.00 0.00 O ATOM 640 CB PHE A 39 -30.330 2.277 2.452 1.00 0.00 C ATOM 641 CG PHE A 39 -31.517 1.367 2.778 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.305 1.612 3.892 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.813 0.283 1.972 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.369 0.784 4.189 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.878 -0.541 2.271 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.656 -0.290 3.378 1.00 0.00 C ATOM 0 H PHE A 39 -30.209 2.344 5.118 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.632 1.000 2.947 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.596 3.320 2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.063 2.186 1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.085 2.455 4.531 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.206 0.080 1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.977 0.980 5.060 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.102 -1.385 1.635 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.491 -0.935 3.610 1.00 0.00 H new ATOM 656 N LYS A 40 -27.326 3.087 2.357 1.00 0.00 N ATOM 657 CA LYS A 40 -26.308 4.163 2.287 1.00 0.00 C ATOM 658 C LYS A 40 -26.856 5.394 1.569 1.00 0.00 C ATOM 659 O LYS A 40 -26.312 6.474 1.694 1.00 0.00 O ATOM 660 CB LYS A 40 -25.114 3.604 1.495 1.00 0.00 C ATOM 661 CG LYS A 40 -24.058 4.698 1.263 1.00 0.00 C ATOM 662 CD LYS A 40 -23.638 5.286 2.607 1.00 0.00 C ATOM 663 CE LYS A 40 -22.231 5.873 2.481 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.995 6.373 1.098 1.00 0.00 N ATOM 0 H LYS A 40 -27.319 2.432 1.575 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.019 4.466 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.669 2.771 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.457 3.213 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.192 4.281 0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.463 5.480 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.342 6.059 2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.656 4.514 3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.105 6.687 3.195 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.490 5.113 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.186 7.026 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.792 5.570 0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.843 6.872 0.760 1.00 0.00 H new ATOM 678 N THR A 41 -27.924 5.209 0.828 1.00 0.00 N ATOM 679 CA THR A 41 -28.517 6.364 0.094 1.00 0.00 C ATOM 680 C THR A 41 -30.028 6.424 0.275 1.00 0.00 C ATOM 681 O THR A 41 -30.667 5.429 0.555 1.00 0.00 O ATOM 682 CB THR A 41 -28.211 6.193 -1.396 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.942 5.052 -1.801 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.740 5.806 -1.609 1.00 0.00 C ATOM 0 H THR A 41 -28.403 4.317 0.703 1.00 0.00 H new ATOM 0 HA THR A 41 -28.088 7.285 0.488 1.00 0.00 H new ATOM 0 HB THR A 41 -28.445 7.114 -1.929 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.789 4.887 -2.755 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.545 5.690 -2.675 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.096 6.587 -1.205 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.533 4.866 -1.098 1.00 0.00 H new ATOM 692 N LYS A 42 -30.569 7.601 0.108 1.00 0.00 N ATOM 693 CA LYS A 42 -32.027 7.766 0.263 1.00 0.00 C ATOM 694 C LYS A 42 -32.777 7.077 -0.871 1.00 0.00 C ATOM 695 O LYS A 42 -33.915 6.682 -0.714 1.00 0.00 O ATOM 696 CB LYS A 42 -32.347 9.265 0.225 1.00 0.00 C ATOM 697 CG LYS A 42 -33.866 9.452 0.188 1.00 0.00 C ATOM 698 CD LYS A 42 -34.223 10.800 0.816 1.00 0.00 C ATOM 699 CE LYS A 42 -35.740 10.986 0.770 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.107 12.362 1.208 1.00 0.00 N ATOM 0 H LYS A 42 -30.057 8.451 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.338 7.319 1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.928 9.761 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.890 9.725 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.224 9.410 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.357 8.644 0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.870 10.840 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.728 11.609 0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.104 10.810 -0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.223 10.251 1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.140 12.474 1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.776 12.516 2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.661 13.058 0.577 1.00 0.00 H new ATOM 714 N GLY A 43 -32.128 6.950 -1.996 1.00 0.00 N ATOM 715 CA GLY A 43 -32.796 6.286 -3.150 1.00 0.00 C ATOM 716 C GLY A 43 -33.327 4.916 -2.734 1.00 0.00 C ATOM 717 O GLY A 43 -34.515 4.664 -2.783 1.00 0.00 O ATOM 0 H GLY A 43 -31.175 7.273 -2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.615 6.907 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.091 6.176 -3.974 1.00 0.00 H new ATOM 721 N ASN A 44 -32.433 4.057 -2.330 1.00 0.00 N ATOM 722 CA ASN A 44 -32.856 2.706 -1.908 1.00 0.00 C ATOM 723 C ASN A 44 -33.932 2.786 -0.827 1.00 0.00 C ATOM 724 O ASN A 44 -34.906 2.062 -0.862 1.00 0.00 O ATOM 725 CB ASN A 44 -31.633 1.977 -1.339 1.00 0.00 C ATOM 726 CG ASN A 44 -30.642 1.681 -2.467 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.098 1.352 -3.645 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.442 1.746 -2.286 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.431 4.238 -2.276 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.267 2.174 -2.766 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.156 2.589 -0.573 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.941 1.048 -0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.078 2.002 -1.368 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.799 1.544 -3.052 1.00 0.00 H new ATOM 735 N LEU A 45 -33.735 3.662 0.118 1.00 0.00 N ATOM 736 CA LEU A 45 -34.739 3.796 1.203 1.00 0.00 C ATOM 737 C LEU A 45 -36.131 3.971 0.606 1.00 0.00 C ATOM 738 O LEU A 45 -37.048 3.245 0.935 1.00 0.00 O ATOM 739 CB LEU A 45 -34.373 5.050 2.041 1.00 0.00 C ATOM 740 CG LEU A 45 -35.241 5.162 3.328 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.712 5.485 2.968 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.153 3.855 4.150 1.00 0.00 C ATOM 0 H LEU A 45 -32.930 4.284 0.184 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.738 2.903 1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.319 5.008 2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.508 5.945 1.433 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.854 5.979 3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.302 5.559 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.755 6.432 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.115 4.692 2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.765 3.948 5.047 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.515 3.022 3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.117 3.673 4.435 1.00 0.00 H new ATOM 754 N THR A 46 -36.258 4.930 -0.269 1.00 0.00 N ATOM 755 CA THR A 46 -37.578 5.171 -0.900 1.00 0.00 C ATOM 756 C THR A 46 -38.083 3.921 -1.611 1.00 0.00 C ATOM 757 O THR A 46 -39.266 3.653 -1.631 1.00 0.00 O ATOM 758 CB THR A 46 -37.418 6.292 -1.932 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.858 7.379 -1.221 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.787 6.803 -2.402 1.00 0.00 C ATOM 0 H THR A 46 -35.508 5.552 -0.571 1.00 0.00 H new ATOM 0 HA THR A 46 -38.296 5.443 -0.126 1.00 0.00 H new ATOM 0 HB THR A 46 -36.834 5.932 -2.779 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.727 8.136 -1.830 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.647 7.598 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.344 5.984 -2.858 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.344 7.190 -1.548 1.00 0.00 H new ATOM 768 N LYS A 47 -37.174 3.176 -2.180 1.00 0.00 N ATOM 769 CA LYS A 47 -37.589 1.940 -2.892 1.00 0.00 C ATOM 770 C LYS A 47 -38.098 0.887 -1.911 1.00 0.00 C ATOM 771 O LYS A 47 -39.031 0.167 -2.203 1.00 0.00 O ATOM 772 CB LYS A 47 -36.371 1.377 -3.642 1.00 0.00 C ATOM 773 CG LYS A 47 -35.963 2.363 -4.743 1.00 0.00 C ATOM 774 CD LYS A 47 -34.747 1.811 -5.496 1.00 0.00 C ATOM 775 CE LYS A 47 -33.832 2.973 -5.894 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.637 4.126 -6.386 1.00 0.00 N ATOM 0 H LYS A 47 -36.172 3.369 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.395 2.185 -3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.543 1.221 -2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.612 0.407 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.792 2.518 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.725 3.333 -4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.205 1.104 -4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.070 1.266 -6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -33.231 3.280 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -33.139 2.648 -6.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.086 4.660 -7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.512 3.776 -6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.876 4.748 -5.588 1.00 0.00 H new ATOM 790 N HIS A 48 -37.476 0.814 -0.764 1.00 0.00 N ATOM 791 CA HIS A 48 -37.920 -0.187 0.238 1.00 0.00 C ATOM 792 C HIS A 48 -39.270 0.205 0.826 1.00 0.00 C ATOM 793 O HIS A 48 -40.063 -0.641 1.186 1.00 0.00 O ATOM 794 CB HIS A 48 -36.884 -0.243 1.371 1.00 0.00 C ATOM 795 CG HIS A 48 -37.384 -1.182 2.474 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.558 -2.441 2.340 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.726 -0.905 3.794 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.967 -2.966 3.433 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.088 -2.055 4.370 1.00 0.00 N ATOM 0 H HIS A 48 -36.689 1.399 -0.483 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.015 -1.158 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.927 -0.594 0.986 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.718 0.755 1.776 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.393 -2.959 1.477 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.703 0.065 4.268 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.183 -4.016 3.566 1.00 0.00 H new ATOM 807 N MET A 49 -39.506 1.487 0.912 1.00 0.00 N ATOM 808 CA MET A 49 -40.799 1.952 1.473 1.00 0.00 C ATOM 809 C MET A 49 -41.870 1.999 0.390 1.00 0.00 C ATOM 810 O MET A 49 -43.050 1.948 0.678 1.00 0.00 O ATOM 811 CB MET A 49 -40.602 3.366 2.036 1.00 0.00 C ATOM 812 CG MET A 49 -39.759 3.286 3.312 1.00 0.00 C ATOM 813 SD MET A 49 -40.458 2.384 4.716 1.00 0.00 S ATOM 814 CE MET A 49 -40.641 3.801 5.828 1.00 0.00 C ATOM 0 H MET A 49 -38.863 2.223 0.620 1.00 0.00 H new ATOM 0 HA MET A 49 -41.120 1.262 2.253 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.108 3.999 1.298 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.568 3.822 2.252 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.805 2.825 3.057 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.544 4.304 3.638 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.065 3.468 6.775 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.665 4.252 6.006 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.304 4.537 5.373 1.00 0.00 H new ATOM 824 N LYS A 50 -41.440 2.094 -0.840 1.00 0.00 N ATOM 825 CA LYS A 50 -42.421 2.145 -1.952 1.00 0.00 C ATOM 826 C LYS A 50 -43.270 0.880 -1.975 1.00 0.00 C ATOM 827 O LYS A 50 -44.468 0.935 -2.168 1.00 0.00 O ATOM 828 CB LYS A 50 -41.649 2.247 -3.277 1.00 0.00 C ATOM 829 CG LYS A 50 -42.622 2.600 -4.403 1.00 0.00 C ATOM 830 CD LYS A 50 -41.898 2.486 -5.746 1.00 0.00 C ATOM 831 CE LYS A 50 -42.669 3.281 -6.803 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.018 3.147 -8.138 1.00 0.00 N ATOM 0 H LYS A 50 -40.459 2.138 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.075 3.006 -1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.872 3.007 -3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.150 1.302 -3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.481 1.930 -4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.004 3.612 -4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.881 2.867 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.822 1.440 -6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.697 2.924 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.711 4.332 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.555 3.693 -8.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.045 3.509 -8.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.000 2.145 -8.417 1.00 0.00 H new ATOM 846 N SER A 51 -42.631 -0.242 -1.776 1.00 0.00 N ATOM 847 CA SER A 51 -43.383 -1.520 -1.782 1.00 0.00 C ATOM 848 C SER A 51 -44.405 -1.551 -0.652 1.00 0.00 C ATOM 849 O SER A 51 -44.373 -0.725 0.239 1.00 0.00 O ATOM 850 CB SER A 51 -42.385 -2.669 -1.578 1.00 0.00 C ATOM 851 OG SER A 51 -43.184 -3.840 -1.650 1.00 0.00 O ATOM 0 H SER A 51 -41.628 -0.324 -1.611 1.00 0.00 H new ATOM 0 HA SER A 51 -43.909 -1.621 -2.731 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.612 -2.666 -2.346 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.879 -2.591 -0.616 1.00 0.00 H new ATOM 0 HG SER A 51 -42.617 -4.631 -1.530 1.00 0.00 H new ATOM 857 N LYS A 52 -45.296 -2.503 -0.706 1.00 0.00 N ATOM 858 CA LYS A 52 -46.325 -2.599 0.358 1.00 0.00 C ATOM 859 C LYS A 52 -45.827 -3.446 1.524 1.00 0.00 C ATOM 860 O LYS A 52 -46.612 -3.974 2.286 1.00 0.00 O ATOM 861 CB LYS A 52 -47.577 -3.261 -0.235 1.00 0.00 C ATOM 862 CG LYS A 52 -48.230 -2.302 -1.232 1.00 0.00 C ATOM 863 CD LYS A 52 -49.241 -1.420 -0.495 1.00 0.00 C ATOM 864 CE LYS A 52 -49.873 -0.443 -1.489 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.916 -1.128 -2.303 1.00 0.00 N ATOM 0 H LYS A 52 -45.353 -3.212 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.548 -1.597 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.309 -4.194 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.280 -3.513 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.471 -1.683 -1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.728 -2.864 -2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -50.012 -2.037 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.747 -0.873 0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.315 0.396 -0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.104 -0.033 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.334 -0.451 -2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.484 -1.914 -2.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.658 -1.498 -1.676 1.00 0.00 H new ATOM 879 N ALA A 53 -44.530 -3.563 1.641 1.00 0.00 N ATOM 880 CA ALA A 53 -43.970 -4.374 2.753 1.00 0.00 C ATOM 881 C ALA A 53 -44.692 -4.063 4.059 1.00 0.00 C ATOM 882 O ALA A 53 -45.557 -4.803 4.483 1.00 0.00 O ATOM 883 CB ALA A 53 -42.484 -4.018 2.911 1.00 0.00 C ATOM 0 H ALA A 53 -43.843 -3.135 1.020 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.096 -5.432 2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.054 -4.604 3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.956 -4.241 1.984 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.386 -2.956 3.138 1.00 0.00 H new ATOM 889 N HIS A 54 -44.323 -2.972 4.675 1.00 0.00 N ATOM 890 CA HIS A 54 -44.977 -2.601 5.946 1.00 0.00 C ATOM 891 C HIS A 54 -45.061 -1.093 6.108 1.00 0.00 C ATOM 892 O HIS A 54 -44.171 -0.469 6.650 1.00 0.00 O ATOM 893 CB HIS A 54 -44.174 -3.187 7.109 1.00 0.00 C ATOM 894 CG HIS A 54 -42.698 -3.331 6.726 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.150 -4.433 6.387 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.658 -2.398 6.745 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.898 -4.286 6.204 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.536 -3.047 6.408 1.00 0.00 N ATOM 0 H HIS A 54 -43.600 -2.330 4.349 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.991 -3.000 5.939 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.267 -2.543 7.983 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.580 -4.160 7.385 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.649 -5.316 6.277 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.743 -1.349 6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.225 -5.080 5.918 1.00 0.00 H new ATOM 906 N SER A 55 -46.141 -0.541 5.629 1.00 0.00 N ATOM 907 CA SER A 55 -46.334 0.926 5.732 1.00 0.00 C ATOM 908 C SER A 55 -47.778 1.244 6.105 1.00 0.00 C ATOM 909 O SER A 55 -48.523 1.787 5.314 1.00 0.00 O ATOM 910 CB SER A 55 -46.024 1.552 4.365 1.00 0.00 C ATOM 911 OG SER A 55 -44.713 1.099 4.065 1.00 0.00 O ATOM 0 H SER A 55 -46.898 -1.047 5.170 1.00 0.00 H new ATOM 0 HA SER A 55 -45.673 1.327 6.501 1.00 0.00 H new ATOM 0 HB2 SER A 55 -46.740 1.231 3.608 1.00 0.00 H new ATOM 0 HB3 SER A 55 -46.070 2.640 4.405 1.00 0.00 H new ATOM 0 HG SER A 55 -44.434 1.456 3.196 1.00 0.00 H new ATOM 917 N LYS A 56 -48.147 0.891 7.307 1.00 0.00 N ATOM 918 CA LYS A 56 -49.536 1.159 7.757 1.00 0.00 C ATOM 919 C LYS A 56 -49.714 2.627 8.119 1.00 0.00 C ATOM 920 O LYS A 56 -50.073 2.958 9.231 1.00 0.00 O ATOM 921 CB LYS A 56 -49.813 0.305 9.003 1.00 0.00 C ATOM 922 CG LYS A 56 -50.084 -1.138 8.569 1.00 0.00 C ATOM 923 CD LYS A 56 -50.399 -1.983 9.803 1.00 0.00 C ATOM 924 CE LYS A 56 -50.724 -3.412 9.360 1.00 0.00 C ATOM 925 NZ LYS A 56 -51.270 -4.199 10.500 1.00 0.00 N ATOM 0 H LYS A 56 -47.547 0.431 7.992 1.00 0.00 H new ATOM 0 HA LYS A 56 -50.226 0.913 6.950 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.960 0.340 9.681 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.670 0.701 9.548 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.919 -1.169 7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.216 -1.543 8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.549 -1.985 10.485 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.242 -1.556 10.346 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -51.448 -3.391 8.545 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -49.825 -3.893 8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -51.485 -5.166 10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -50.567 -4.234 11.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -52.140 -3.747 10.849 1.00 0.00 H new ATOM 939 N LYS A 57 -49.460 3.481 7.168 1.00 0.00 N ATOM 940 CA LYS A 57 -49.608 4.927 7.430 1.00 0.00 C ATOM 941 C LYS A 57 -49.861 5.690 6.135 1.00 0.00 C ATOM 942 O LYS A 57 -48.998 5.602 5.276 1.00 0.00 O ATOM 943 CB LYS A 57 -48.307 5.439 8.062 1.00 0.00 C ATOM 944 CG LYS A 57 -48.563 6.803 8.704 1.00 0.00 C ATOM 945 CD LYS A 57 -47.245 7.577 8.779 1.00 0.00 C ATOM 946 CE LYS A 57 -47.444 8.826 9.640 1.00 0.00 C ATOM 947 NZ LYS A 57 -46.148 9.531 9.843 1.00 0.00 N ATOM 948 OXT LYS A 57 -50.902 6.322 6.074 1.00 0.00 O ATOM 0 H LYS A 57 -49.158 3.235 6.225 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.456 5.084 8.097 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.950 4.732 8.811 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.528 5.521 7.304 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.294 7.362 8.120 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -48.982 6.676 9.702 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.464 6.948 9.205 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -46.917 7.859 7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.158 9.496 9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.868 8.546 10.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -46.301 10.376 10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -45.478 8.895 10.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.759 9.815 8.921 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -21.724 -4.664 -2.300 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.682 -2.328 6.260 1.00 0.00 ZN