USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 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 Set 1.1: A 31 HIS : no HD1:sc= -3.99! C(o=-6.2!,f=-8.1!) USER MOD Set 1.2: A 38 SER OG : rot -164:sc= -2.22! USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 165:sc= -0.0364 (180deg=-0.291) USER MOD Set 3.1: A 32 CYS SG : rot 141:sc= -0.194 USER MOD Set 3.2: A 35 CYS SG : rot 58:sc= 0.0981 USER MOD Set 3.3: A 48 HIS : no HE2:sc= 0.0388 X(o=-1.5,f=-1.8) USER MOD Set 3.4: A 54 HIS : no HE2:sc= -1.47 K(o=-1.5,f=-5.4) USER MOD Set 4.1: A 4 CYS SG : rot 110:sc= -0.868! USER MOD Set 4.2: A 7 CYS SG : rot 61:sc= 0.265 USER MOD Set 4.3: A 20 HIS :FLIP no HD1:sc= -1.67 F(o=-5.4!,f=-4.7) USER MOD Set 4.4: A 24 HIS : no HE2:sc= -2.39 K(o=-4.7,f=-7.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= -0.171 (180deg=-0.892) USER MOD Single : A 13 LYS NZ :NH3+ -128:sc= -0.181 (180deg=-2.38!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.131 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 180:sc=-0.00238 USER MOD Single : A 25 THR OG1 : rot -97:sc=-0.00927 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= -0.771 X(o=-0.77,f=-0.61) USER MOD Single : A 40 LYS NZ :NH3+ -155:sc= -0.0658 (180deg=-0.451) 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= -0.0696 F(o=-0.96,f=-0.07) USER MOD Single : A 46 THR OG1 : rot 85:sc= 0.462 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.234 -2.080 -9.952 1.00 0.00 N ATOM 26 CA TYR A 2 -12.325 -1.569 -9.087 1.00 0.00 C ATOM 27 C TYR A 2 -13.608 -2.364 -9.295 1.00 0.00 C ATOM 28 O TYR A 2 -14.554 -1.875 -9.881 1.00 0.00 O ATOM 29 CB TYR A 2 -12.597 -0.110 -9.454 1.00 0.00 C ATOM 30 CG TYR A 2 -11.336 0.724 -9.217 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.983 1.108 -7.941 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.539 1.110 -10.275 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.852 1.867 -7.724 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.407 1.871 -10.059 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.055 2.255 -8.781 1.00 0.00 C ATOM 36 OH TYR A 2 -7.928 3.018 -8.564 1.00 0.00 O ATOM 0 HA TYR A 2 -12.017 -1.664 -8.046 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.902 -0.038 -10.498 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.420 0.279 -8.854 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.598 0.812 -7.104 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.802 0.815 -11.280 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.588 2.160 -6.718 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.793 2.168 -10.896 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.485 3.199 -9.420 1.00 0.00 H new ATOM 46 N ILE A 3 -13.611 -3.576 -8.808 1.00 0.00 N ATOM 47 CA ILE A 3 -14.816 -4.434 -8.957 1.00 0.00 C ATOM 48 C ILE A 3 -15.168 -5.072 -7.622 1.00 0.00 C ATOM 49 O ILE A 3 -14.474 -5.954 -7.154 1.00 0.00 O ATOM 50 CB ILE A 3 -14.498 -5.538 -9.967 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.899 -4.927 -11.227 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.807 -6.249 -10.343 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.612 -6.037 -12.239 1.00 0.00 C ATOM 0 H ILE A 3 -12.830 -4.007 -8.314 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.658 -3.831 -9.297 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.789 -6.240 -9.529 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.588 -4.198 -11.655 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.980 -4.393 -10.985 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.598 -7.040 -11.063 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.256 -6.682 -9.449 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.498 -5.530 -10.784 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.183 -5.604 -13.143 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.908 -6.749 -11.808 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.540 -6.551 -12.488 1.00 0.00 H new ATOM 65 N CYS A 4 -16.241 -4.621 -7.024 1.00 0.00 N ATOM 66 CA CYS A 4 -16.628 -5.207 -5.716 1.00 0.00 C ATOM 67 C CYS A 4 -16.662 -6.728 -5.782 1.00 0.00 C ATOM 68 O CYS A 4 -17.277 -7.303 -6.652 1.00 0.00 O ATOM 69 CB CYS A 4 -18.019 -4.711 -5.327 1.00 0.00 C ATOM 70 SG CYS A 4 -18.883 -5.676 -4.076 1.00 0.00 S ATOM 0 H CYS A 4 -16.853 -3.886 -7.380 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.887 -4.899 -4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.930 -3.686 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.636 -4.682 -6.225 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.952 -4.993 -2.972 1.00 0.00 H new ATOM 75 N GLU A 5 -16.016 -7.348 -4.839 1.00 0.00 N ATOM 76 CA GLU A 5 -15.990 -8.828 -4.819 1.00 0.00 C ATOM 77 C GLU A 5 -17.364 -9.415 -4.501 1.00 0.00 C ATOM 78 O GLU A 5 -17.596 -10.588 -4.714 1.00 0.00 O ATOM 79 CB GLU A 5 -15.006 -9.278 -3.727 1.00 0.00 C ATOM 80 CG GLU A 5 -13.692 -8.509 -3.881 1.00 0.00 C ATOM 81 CD GLU A 5 -12.576 -9.266 -3.156 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.930 -10.081 -2.319 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.434 -8.988 -3.480 1.00 0.00 O ATOM 0 H GLU A 5 -15.506 -6.892 -4.083 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.688 -9.180 -5.806 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.433 -9.097 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.824 -10.350 -3.805 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.445 -8.396 -4.937 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.794 -7.505 -3.469 1.00 0.00 H new ATOM 90 N GLU A 6 -18.252 -8.589 -4.001 1.00 0.00 N ATOM 91 CA GLU A 6 -19.606 -9.088 -3.666 1.00 0.00 C ATOM 92 C GLU A 6 -20.626 -8.757 -4.752 1.00 0.00 C ATOM 93 O GLU A 6 -21.048 -9.621 -5.494 1.00 0.00 O ATOM 94 CB GLU A 6 -20.051 -8.426 -2.355 1.00 0.00 C ATOM 95 CG GLU A 6 -21.307 -9.133 -1.840 1.00 0.00 C ATOM 96 CD GLU A 6 -21.760 -8.476 -0.535 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.901 -7.889 0.103 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.940 -8.597 -0.249 1.00 0.00 O ATOM 0 H GLU A 6 -18.092 -7.599 -3.814 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.557 -10.173 -3.574 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.254 -8.487 -1.614 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.255 -7.368 -2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.101 -9.075 -2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.101 -10.191 -1.675 1.00 0.00 H new ATOM 105 N CYS A 7 -21.005 -7.509 -4.828 1.00 0.00 N ATOM 106 CA CYS A 7 -22.000 -7.114 -5.861 1.00 0.00 C ATOM 107 C CYS A 7 -21.400 -7.105 -7.263 1.00 0.00 C ATOM 108 O CYS A 7 -22.093 -7.342 -8.233 1.00 0.00 O ATOM 109 CB CYS A 7 -22.502 -5.697 -5.558 1.00 0.00 C ATOM 110 SG CYS A 7 -22.627 -5.201 -3.841 1.00 0.00 S ATOM 0 H CYS A 7 -20.672 -6.756 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.808 -7.845 -5.831 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.840 -4.993 -6.062 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.488 -5.588 -6.010 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.451 -5.249 -3.289 1.00 0.00 H new ATOM 115 N GLY A 8 -20.127 -6.830 -7.357 1.00 0.00 N ATOM 116 CA GLY A 8 -19.498 -6.806 -8.706 1.00 0.00 C ATOM 117 C GLY A 8 -19.626 -5.407 -9.312 1.00 0.00 C ATOM 118 O GLY A 8 -19.407 -5.216 -10.491 1.00 0.00 O ATOM 0 H GLY A 8 -19.506 -6.625 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.447 -7.086 -8.632 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.978 -7.539 -9.355 1.00 0.00 H new ATOM 122 N ILE A 9 -19.982 -4.454 -8.486 1.00 0.00 N ATOM 123 CA ILE A 9 -20.130 -3.071 -8.994 1.00 0.00 C ATOM 124 C ILE A 9 -18.914 -2.657 -9.816 1.00 0.00 C ATOM 125 O ILE A 9 -17.787 -2.906 -9.430 1.00 0.00 O ATOM 126 CB ILE A 9 -20.285 -2.118 -7.796 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.976 -0.838 -8.250 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.893 -1.746 -7.242 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.489 -1.000 -8.091 1.00 0.00 C ATOM 0 H ILE A 9 -20.173 -4.580 -7.492 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.009 -3.023 -9.637 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.875 -2.614 -7.025 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.625 0.008 -7.660 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.728 -0.626 -9.290 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.007 -1.071 -6.394 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.376 -2.650 -6.919 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.311 -1.254 -8.021 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.989 -0.087 -8.414 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.831 -1.836 -8.700 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.726 -1.192 -7.045 1.00 0.00 H new ATOM 141 N ARG A 10 -19.171 -2.042 -10.944 1.00 0.00 N ATOM 142 CA ARG A 10 -18.051 -1.599 -11.815 1.00 0.00 C ATOM 143 C ARG A 10 -17.805 -0.105 -11.655 1.00 0.00 C ATOM 144 O ARG A 10 -18.492 0.704 -12.249 1.00 0.00 O ATOM 145 CB ARG A 10 -18.436 -1.875 -13.273 1.00 0.00 C ATOM 146 CG ARG A 10 -17.227 -1.596 -14.170 1.00 0.00 C ATOM 147 CD ARG A 10 -16.788 -2.897 -14.844 1.00 0.00 C ATOM 148 NE ARG A 10 -17.927 -3.441 -15.635 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.306 -2.824 -16.720 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.601 -1.812 -17.149 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.377 -3.239 -17.342 1.00 0.00 N ATOM 0 H ARG A 10 -20.105 -1.831 -11.294 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.146 -2.139 -11.536 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.759 -2.910 -13.388 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.276 -1.245 -13.566 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.483 -0.851 -14.923 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.408 -1.185 -13.579 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.932 -2.714 -15.493 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.470 -3.621 -14.094 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.406 -4.288 -15.331 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.770 -1.516 -16.638 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.882 -1.317 -17.996 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.903 -4.034 -16.978 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.688 -2.768 -18.192 1.00 0.00 H new ATOM 178 N LYS A 12 -14.749 1.994 -12.223 1.00 0.00 N ATOM 179 CA LYS A 12 -13.353 2.255 -12.659 1.00 0.00 C ATOM 180 C LYS A 12 -12.668 3.316 -11.797 1.00 0.00 C ATOM 181 O LYS A 12 -11.456 3.333 -11.695 1.00 0.00 O ATOM 182 CB LYS A 12 -13.396 2.766 -14.108 1.00 0.00 C ATOM 183 CG LYS A 12 -13.457 1.574 -15.073 1.00 0.00 C ATOM 184 CD LYS A 12 -12.033 1.136 -15.434 1.00 0.00 C ATOM 185 CE LYS A 12 -12.103 -0.019 -16.439 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.172 -0.984 -16.054 1.00 0.00 N ATOM 0 HA LYS A 12 -12.787 1.328 -12.566 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.265 3.408 -14.252 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.514 3.371 -14.317 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.998 0.747 -14.613 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.004 1.850 -15.975 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.479 1.972 -15.860 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.497 0.823 -14.538 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.300 0.372 -17.437 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.141 -0.531 -16.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.969 -1.913 -16.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.203 -1.072 -15.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.091 -0.641 -16.400 1.00 0.00 H new ATOM 200 N LYS A 13 -13.444 4.179 -11.189 1.00 0.00 N ATOM 201 CA LYS A 13 -12.824 5.235 -10.339 1.00 0.00 C ATOM 202 C LYS A 13 -12.769 4.805 -8.850 1.00 0.00 C ATOM 203 O LYS A 13 -13.643 4.100 -8.385 1.00 0.00 O ATOM 204 CB LYS A 13 -13.693 6.499 -10.440 1.00 0.00 C ATOM 205 CG LYS A 13 -14.067 6.748 -11.904 1.00 0.00 C ATOM 206 CD LYS A 13 -15.532 6.360 -12.118 1.00 0.00 C ATOM 207 CE LYS A 13 -15.875 6.486 -13.603 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.219 5.152 -14.173 1.00 0.00 N ATOM 0 H LYS A 13 -14.462 4.197 -11.244 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.806 5.411 -10.688 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.594 6.382 -9.838 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.152 7.357 -10.041 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.915 7.797 -12.158 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.423 6.164 -12.561 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.703 5.338 -11.779 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.181 7.005 -11.527 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.713 7.171 -13.732 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.029 6.912 -14.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.649 4.982 -15.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.019 4.412 -13.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.229 5.130 -14.421 1.00 0.00 H new ATOM 222 N PRO A 14 -11.730 5.239 -8.114 1.00 0.00 N ATOM 223 CA PRO A 14 -11.599 4.882 -6.692 1.00 0.00 C ATOM 224 C PRO A 14 -12.741 5.467 -5.868 1.00 0.00 C ATOM 225 O PRO A 14 -13.529 4.743 -5.304 1.00 0.00 O ATOM 226 CB PRO A 14 -10.275 5.533 -6.241 1.00 0.00 C ATOM 227 CG PRO A 14 -9.754 6.398 -7.421 1.00 0.00 C ATOM 228 CD PRO A 14 -10.632 6.081 -8.639 1.00 0.00 C ATOM 0 HA PRO A 14 -11.620 3.801 -6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.433 6.148 -5.355 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.544 4.770 -5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.808 7.458 -7.174 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.709 6.172 -7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.018 6.993 -9.095 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.065 5.556 -9.408 1.00 0.00 H new ATOM 236 N SER A 15 -12.800 6.775 -5.816 1.00 0.00 N ATOM 237 CA SER A 15 -13.879 7.443 -5.034 1.00 0.00 C ATOM 238 C SER A 15 -15.197 6.682 -5.139 1.00 0.00 C ATOM 239 O SER A 15 -15.855 6.437 -4.149 1.00 0.00 O ATOM 240 CB SER A 15 -14.080 8.856 -5.603 1.00 0.00 C ATOM 241 OG SER A 15 -14.143 8.659 -7.008 1.00 0.00 O ATOM 0 H SER A 15 -12.147 7.406 -6.281 1.00 0.00 H new ATOM 0 HA SER A 15 -13.584 7.473 -3.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.994 9.312 -5.223 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.257 9.516 -5.330 1.00 0.00 H new ATOM 0 HG SER A 15 -14.274 9.522 -7.454 1.00 0.00 H new ATOM 247 N MET A 16 -15.551 6.312 -6.337 1.00 0.00 N ATOM 248 CA MET A 16 -16.820 5.567 -6.523 1.00 0.00 C ATOM 249 C MET A 16 -16.751 4.191 -5.859 1.00 0.00 C ATOM 250 O MET A 16 -17.648 3.806 -5.132 1.00 0.00 O ATOM 251 CB MET A 16 -17.053 5.389 -8.029 1.00 0.00 C ATOM 252 CG MET A 16 -17.646 6.677 -8.602 1.00 0.00 C ATOM 253 SD MET A 16 -19.363 7.066 -8.175 1.00 0.00 S ATOM 254 CE MET A 16 -20.158 5.929 -9.340 1.00 0.00 C ATOM 0 H MET A 16 -15.019 6.493 -7.188 1.00 0.00 H new ATOM 0 HA MET A 16 -17.635 6.126 -6.064 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.114 5.153 -8.529 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.728 4.552 -8.208 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.021 7.509 -8.277 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.572 6.628 -9.688 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.241 6.007 -9.243 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.865 6.187 -10.358 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.847 4.907 -9.121 1.00 0.00 H new ATOM 264 N LEU A 17 -15.688 3.473 -6.115 1.00 0.00 N ATOM 265 CA LEU A 17 -15.556 2.125 -5.501 1.00 0.00 C ATOM 266 C LEU A 17 -15.236 2.262 -4.016 1.00 0.00 C ATOM 267 O LEU A 17 -15.978 1.785 -3.179 1.00 0.00 O ATOM 268 CB LEU A 17 -14.403 1.377 -6.225 1.00 0.00 C ATOM 269 CG LEU A 17 -14.465 -0.177 -6.013 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.732 -0.521 -4.552 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.567 -0.823 -6.875 1.00 0.00 C ATOM 0 H LEU A 17 -14.916 3.760 -6.716 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.488 1.569 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.446 1.596 -7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.446 1.752 -5.861 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.494 -0.571 -6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.770 -1.604 -4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.933 -0.116 -3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.684 -0.089 -4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.580 -1.899 -6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.535 -0.400 -6.605 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.367 -0.627 -7.928 1.00 0.00 H new ATOM 283 N LYS A 18 -14.130 2.905 -3.722 1.00 0.00 N ATOM 284 CA LYS A 18 -13.729 3.093 -2.297 1.00 0.00 C ATOM 285 C LYS A 18 -14.950 3.292 -1.396 1.00 0.00 C ATOM 286 O LYS A 18 -15.052 2.698 -0.345 1.00 0.00 O ATOM 287 CB LYS A 18 -12.837 4.340 -2.202 1.00 0.00 C ATOM 288 CG LYS A 18 -11.524 4.076 -2.945 1.00 0.00 C ATOM 289 CD LYS A 18 -10.356 4.158 -1.956 1.00 0.00 C ATOM 290 CE LYS A 18 -10.244 5.589 -1.416 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.874 6.130 -1.655 1.00 0.00 N ATOM 0 H LYS A 18 -13.491 3.306 -4.408 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.198 2.201 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.347 5.201 -2.634 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.636 4.580 -1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.550 3.092 -3.414 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.391 4.806 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.511 3.459 -1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.427 3.870 -2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.983 6.226 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.465 5.600 -0.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.814 7.100 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.175 5.530 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.677 6.137 -2.676 1.00 0.00 H new ATOM 305 N LYS A 19 -15.857 4.126 -1.819 1.00 0.00 N ATOM 306 CA LYS A 19 -17.055 4.351 -0.988 1.00 0.00 C ATOM 307 C LYS A 19 -17.965 3.128 -1.033 1.00 0.00 C ATOM 308 O LYS A 19 -18.499 2.702 -0.025 1.00 0.00 O ATOM 309 CB LYS A 19 -17.825 5.559 -1.544 1.00 0.00 C ATOM 310 CG LYS A 19 -17.744 6.715 -0.540 1.00 0.00 C ATOM 311 CD LYS A 19 -18.560 7.907 -1.068 1.00 0.00 C ATOM 312 CE LYS A 19 -17.747 8.683 -2.120 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.331 10.009 -1.581 1.00 0.00 N ATOM 0 H LYS A 19 -15.817 4.652 -2.692 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.747 4.533 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.404 5.864 -2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.866 5.290 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.129 6.397 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.705 7.009 -0.390 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.493 7.553 -1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.827 8.568 -0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.867 8.107 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.344 8.821 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.783 10.521 -2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.175 10.562 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.744 9.871 -0.734 1.00 0.00 H new ATOM 327 N HIS A 20 -18.105 2.569 -2.207 1.00 0.00 N ATOM 328 CA HIS A 20 -18.971 1.377 -2.346 1.00 0.00 C ATOM 329 C HIS A 20 -18.500 0.254 -1.439 1.00 0.00 C ATOM 330 O HIS A 20 -19.282 -0.323 -0.709 1.00 0.00 O ATOM 331 CB HIS A 20 -18.896 0.882 -3.796 1.00 0.00 C ATOM 332 CG HIS A 20 -19.687 -0.408 -3.913 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.386 -1.651 -3.404 1.00 0.00 N flip ATOM 334 CD2 HIS A 20 -20.826 -0.534 -4.476 1.00 0.00 C flip ATOM 335 CE1 HIS A 20 -20.402 -2.468 -3.693 1.00 0.00 C flip ATOM 336 NE2 HIS A 20 -21.260 -1.730 -4.358 1.00 0.00 N flip ATOM 0 H HIS A 20 -17.658 2.889 -3.066 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.989 1.654 -2.072 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.299 1.635 -4.473 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.858 0.716 -4.085 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -21.351 0.262 -4.983 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -20.497 -3.512 -3.435 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -22.149 -2.065 -4.729 1.00 0.00 H new ATOM 344 N ILE A 21 -17.230 -0.043 -1.495 1.00 0.00 N ATOM 345 CA ILE A 21 -16.719 -1.133 -0.632 1.00 0.00 C ATOM 346 C ILE A 21 -16.970 -0.806 0.840 1.00 0.00 C ATOM 347 O ILE A 21 -17.191 -1.689 1.645 1.00 0.00 O ATOM 348 CB ILE A 21 -15.207 -1.328 -0.890 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.836 -2.794 -0.670 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.390 -0.489 0.108 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.432 -3.662 -1.789 1.00 0.00 C ATOM 0 H ILE A 21 -16.540 0.415 -2.090 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.245 -2.057 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.989 -1.021 -1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.752 -2.904 -0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.207 -3.130 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.326 -0.633 -0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.641 0.565 -0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.623 -0.804 1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.162 -4.705 -1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.518 -3.563 -1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.040 -3.334 -2.752 1.00 0.00 H new ATOM 363 N ARG A 22 -16.949 0.463 1.165 1.00 0.00 N ATOM 364 CA ARG A 22 -17.186 0.852 2.576 1.00 0.00 C ATOM 365 C ARG A 22 -18.664 0.745 2.914 1.00 0.00 C ATOM 366 O ARG A 22 -19.038 0.755 4.061 1.00 0.00 O ATOM 367 CB ARG A 22 -16.735 2.312 2.768 1.00 0.00 C ATOM 368 CG ARG A 22 -15.206 2.366 2.876 1.00 0.00 C ATOM 369 CD ARG A 22 -14.783 3.773 3.309 1.00 0.00 C ATOM 370 NE ARG A 22 -14.807 3.850 4.797 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.680 3.905 5.456 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.945 4.978 5.360 1.00 0.00 N ATOM 373 NH2 ARG A 22 -13.327 2.883 6.188 1.00 0.00 N ATOM 0 H ARG A 22 -16.780 1.233 0.518 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.623 0.186 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.073 2.921 1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.189 2.728 3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.854 1.629 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.752 2.115 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.783 3.997 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.456 4.517 2.883 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.696 3.860 5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.253 5.757 4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.062 5.039 5.867 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.927 2.060 6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.451 2.908 6.710 1.00 0.00 H new ATOM 387 N THR A 23 -19.488 0.646 1.909 1.00 0.00 N ATOM 388 CA THR A 23 -20.941 0.538 2.186 1.00 0.00 C ATOM 389 C THR A 23 -21.287 -0.856 2.711 1.00 0.00 C ATOM 390 O THR A 23 -22.358 -1.070 3.244 1.00 0.00 O ATOM 391 CB THR A 23 -21.713 0.789 0.879 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.157 1.973 0.342 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.195 1.147 1.150 1.00 0.00 C ATOM 0 H THR A 23 -19.222 0.635 0.924 1.00 0.00 H new ATOM 0 HA THR A 23 -21.215 1.274 2.941 1.00 0.00 H new ATOM 0 HB THR A 23 -21.652 -0.098 0.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.606 2.192 -0.501 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.707 1.317 0.203 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.677 0.326 1.681 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.246 2.051 1.757 1.00 0.00 H new ATOM 401 N HIS A 24 -20.373 -1.783 2.553 1.00 0.00 N ATOM 402 CA HIS A 24 -20.645 -3.163 3.044 1.00 0.00 C ATOM 403 C HIS A 24 -20.336 -3.268 4.533 1.00 0.00 C ATOM 404 O HIS A 24 -20.355 -4.343 5.098 1.00 0.00 O ATOM 405 CB HIS A 24 -19.727 -4.149 2.299 1.00 0.00 C ATOM 406 CG HIS A 24 -20.307 -4.472 0.920 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.290 -5.265 0.686 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.894 -4.038 -0.326 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.510 -5.355 -0.575 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.668 -4.614 -1.238 1.00 0.00 N ATOM 0 H HIS A 24 -19.464 -1.644 2.111 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.696 -3.395 2.869 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.731 -3.719 2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.618 -5.065 2.879 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.823 -5.756 1.404 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.084 -3.351 -0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.284 -5.960 -1.024 1.00 0.00 H new ATOM 418 N THR A 25 -20.057 -2.147 5.144 1.00 0.00 N ATOM 419 CA THR A 25 -19.745 -2.163 6.587 1.00 0.00 C ATOM 420 C THR A 25 -20.986 -1.852 7.404 1.00 0.00 C ATOM 421 O THR A 25 -21.855 -2.684 7.573 1.00 0.00 O ATOM 422 CB THR A 25 -18.703 -1.073 6.840 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.233 0.086 6.250 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.413 -1.354 6.056 1.00 0.00 C ATOM 0 H THR A 25 -20.034 -1.228 4.701 1.00 0.00 H new ATOM 0 HA THR A 25 -19.377 -3.147 6.877 1.00 0.00 H new ATOM 0 HB THR A 25 -18.490 -1.004 7.907 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.849 0.203 5.356 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.688 -0.564 6.253 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.999 -2.313 6.368 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.635 -1.385 4.989 1.00 0.00 H new ATOM 432 N ASP A 26 -21.038 -0.656 7.894 1.00 0.00 N ATOM 433 CA ASP A 26 -22.197 -0.237 8.705 1.00 0.00 C ATOM 434 C ASP A 26 -22.273 1.272 8.699 1.00 0.00 C ATOM 435 O ASP A 26 -22.741 1.890 9.634 1.00 0.00 O ATOM 436 CB ASP A 26 -22.000 -0.729 10.149 1.00 0.00 C ATOM 437 CG ASP A 26 -21.947 -2.258 10.157 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.000 -2.838 9.947 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.855 -2.760 10.371 1.00 0.00 O ATOM 0 H ASP A 26 -20.319 0.056 7.766 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.116 -0.657 8.295 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.079 -0.319 10.563 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.817 -0.378 10.780 1.00 0.00 H new ATOM 444 N VAL A 27 -21.803 1.828 7.624 1.00 0.00 N ATOM 445 CA VAL A 27 -21.815 3.302 7.488 1.00 0.00 C ATOM 446 C VAL A 27 -23.038 3.783 6.699 1.00 0.00 C ATOM 447 O VAL A 27 -22.931 4.618 5.828 1.00 0.00 O ATOM 448 CB VAL A 27 -20.527 3.703 6.752 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.463 2.979 5.404 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.509 5.219 6.525 1.00 0.00 C ATOM 0 H VAL A 27 -21.410 1.322 6.831 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.868 3.763 8.475 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.664 3.422 7.356 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.550 3.263 4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.466 1.902 5.569 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.327 3.256 4.801 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.594 5.498 6.003 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.372 5.507 5.924 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.549 5.731 7.486 1.00 0.00 H new ATOM 460 N ARG A 28 -24.174 3.234 7.031 1.00 0.00 N ATOM 461 CA ARG A 28 -25.437 3.620 6.338 1.00 0.00 C ATOM 462 C ARG A 28 -26.420 4.274 7.345 1.00 0.00 C ATOM 463 O ARG A 28 -27.270 3.602 7.891 1.00 0.00 O ATOM 464 CB ARG A 28 -26.082 2.332 5.809 1.00 0.00 C ATOM 465 CG ARG A 28 -25.297 1.829 4.596 1.00 0.00 C ATOM 466 CD ARG A 28 -25.531 0.326 4.436 1.00 0.00 C ATOM 467 NE ARG A 28 -24.994 -0.375 5.634 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.419 -1.574 5.918 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.685 -1.847 5.763 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.564 -2.462 6.346 1.00 0.00 N ATOM 0 H ARG A 28 -24.283 2.528 7.759 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.221 4.326 5.536 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.093 1.571 6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.119 2.519 5.532 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.615 2.357 3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.234 2.032 4.725 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.595 0.120 4.324 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.039 -0.038 3.534 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.300 0.079 6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.324 -1.128 5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.036 -2.780 5.980 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.581 -2.213 6.454 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.879 -3.405 6.573 1.00 0.00 H new ATOM 484 N PRO A 29 -26.286 5.582 7.573 1.00 0.00 N ATOM 485 CA PRO A 29 -27.169 6.291 8.516 1.00 0.00 C ATOM 486 C PRO A 29 -28.640 6.291 8.081 1.00 0.00 C ATOM 487 O PRO A 29 -29.516 6.550 8.882 1.00 0.00 O ATOM 488 CB PRO A 29 -26.642 7.741 8.540 1.00 0.00 C ATOM 489 CG PRO A 29 -25.412 7.809 7.590 1.00 0.00 C ATOM 490 CD PRO A 29 -25.259 6.428 6.936 1.00 0.00 C ATOM 0 HA PRO A 29 -27.149 5.800 9.489 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.416 8.436 8.214 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.360 8.030 9.553 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.555 8.579 6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.512 8.072 8.146 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.409 6.484 5.858 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.260 6.024 7.099 1.00 0.00 H new ATOM 498 N TYR A 30 -28.892 6.005 6.834 1.00 0.00 N ATOM 499 CA TYR A 30 -30.310 5.994 6.370 1.00 0.00 C ATOM 500 C TYR A 30 -30.961 4.632 6.630 1.00 0.00 C ATOM 501 O TYR A 30 -30.913 3.754 5.795 1.00 0.00 O ATOM 502 CB TYR A 30 -30.328 6.278 4.858 1.00 0.00 C ATOM 503 CG TYR A 30 -29.740 7.666 4.591 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.405 8.803 5.006 1.00 0.00 C ATOM 505 CD2 TYR A 30 -28.538 7.803 3.925 1.00 0.00 C ATOM 506 CE1 TYR A 30 -29.876 10.054 4.760 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.010 9.053 3.680 1.00 0.00 C ATOM 508 CZ TYR A 30 -28.676 10.188 4.096 1.00 0.00 C ATOM 509 OH TYR A 30 -28.147 11.439 3.852 1.00 0.00 O ATOM 0 H TYR A 30 -28.192 5.782 6.126 1.00 0.00 H new ATOM 0 HA TYR A 30 -30.869 6.753 6.917 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -29.752 5.519 4.328 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.349 6.225 4.480 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.347 8.713 5.527 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.007 6.923 3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -30.407 10.935 5.091 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.069 9.145 3.159 1.00 0.00 H new ATOM 0 HH TYR A 30 -27.296 11.347 3.375 1.00 0.00 H new ATOM 519 N HIS A 31 -31.565 4.489 7.789 1.00 0.00 N ATOM 520 CA HIS A 31 -32.228 3.191 8.130 1.00 0.00 C ATOM 521 C HIS A 31 -33.748 3.290 7.994 1.00 0.00 C ATOM 522 O HIS A 31 -34.336 4.295 8.339 1.00 0.00 O ATOM 523 CB HIS A 31 -31.905 2.859 9.597 1.00 0.00 C ATOM 524 CG HIS A 31 -30.433 2.458 9.727 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.018 1.282 9.861 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.300 3.248 9.742 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.750 1.249 9.959 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.206 2.460 9.891 1.00 0.00 N ATOM 0 H HIS A 31 -31.626 5.211 8.507 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.863 2.424 7.448 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.113 3.722 10.229 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.544 2.048 9.945 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.287 4.324 9.650 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.180 0.340 10.083 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.223 2.727 9.938 1.00 0.00 H new ATOM 536 N CYS A 32 -34.362 2.243 7.490 1.00 0.00 N ATOM 537 CA CYS A 32 -35.839 2.279 7.336 1.00 0.00 C ATOM 538 C CYS A 32 -36.508 2.338 8.705 1.00 0.00 C ATOM 539 O CYS A 32 -35.965 1.856 9.680 1.00 0.00 O ATOM 540 CB CYS A 32 -36.305 0.995 6.619 1.00 0.00 C ATOM 541 SG CYS A 32 -38.073 0.589 6.749 1.00 0.00 S ATOM 0 H CYS A 32 -33.907 1.382 7.186 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.112 3.161 6.757 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.052 1.083 5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.732 0.156 7.015 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.495 0.120 5.613 1.00 0.00 H new ATOM 546 N THR A 33 -37.671 2.925 8.759 1.00 0.00 N ATOM 547 CA THR A 33 -38.375 3.014 10.064 1.00 0.00 C ATOM 548 C THR A 33 -39.117 1.713 10.365 1.00 0.00 C ATOM 549 O THR A 33 -39.952 1.661 11.245 1.00 0.00 O ATOM 550 CB THR A 33 -39.386 4.166 9.996 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.644 5.287 9.557 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.877 4.559 11.401 1.00 0.00 C ATOM 0 H THR A 33 -38.158 3.342 7.966 1.00 0.00 H new ATOM 0 HA THR A 33 -37.645 3.189 10.854 1.00 0.00 H new ATOM 0 HB THR A 33 -40.228 3.877 9.367 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.236 6.065 9.490 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.592 5.378 11.321 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.358 3.702 11.871 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.029 4.877 12.007 1.00 0.00 H new ATOM 560 N TYR A 34 -38.795 0.688 9.620 1.00 0.00 N ATOM 561 CA TYR A 34 -39.463 -0.623 9.838 1.00 0.00 C ATOM 562 C TYR A 34 -38.458 -1.762 9.697 1.00 0.00 C ATOM 563 O TYR A 34 -38.222 -2.508 10.626 1.00 0.00 O ATOM 564 CB TYR A 34 -40.555 -0.805 8.771 1.00 0.00 C ATOM 565 CG TYR A 34 -41.551 0.354 8.845 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.270 1.560 8.238 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.754 0.202 9.507 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.179 2.598 8.289 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.662 1.240 9.556 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.381 2.446 8.948 1.00 0.00 C ATOM 571 OH TYR A 34 -44.289 3.484 8.998 1.00 0.00 O ATOM 0 H TYR A 34 -38.100 0.704 8.873 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.890 -0.641 10.841 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.104 -0.846 7.780 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.073 -1.752 8.925 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.332 1.693 7.719 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.986 -0.736 9.990 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.947 3.537 7.809 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.600 1.107 10.074 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.081 3.202 9.502 1.00 0.00 H new ATOM 581 N CYS A 35 -37.888 -1.868 8.530 1.00 0.00 N ATOM 582 CA CYS A 35 -36.894 -2.944 8.286 1.00 0.00 C ATOM 583 C CYS A 35 -35.578 -2.653 8.986 1.00 0.00 C ATOM 584 O CYS A 35 -35.430 -1.645 9.650 1.00 0.00 O ATOM 585 CB CYS A 35 -36.605 -3.003 6.779 1.00 0.00 C ATOM 586 SG CYS A 35 -38.004 -3.090 5.660 1.00 0.00 S ATOM 0 H CYS A 35 -38.069 -1.255 7.735 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.305 -3.880 8.666 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.020 -2.122 6.516 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.973 -3.872 6.593 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.783 -2.068 5.858 1.00 0.00 H new ATOM 591 N ASN A 36 -34.647 -3.553 8.814 1.00 0.00 N ATOM 592 CA ASN A 36 -33.317 -3.380 9.443 1.00 0.00 C ATOM 593 C ASN A 36 -32.297 -3.038 8.369 1.00 0.00 C ATOM 594 O ASN A 36 -31.108 -3.009 8.617 1.00 0.00 O ATOM 595 CB ASN A 36 -32.912 -4.704 10.108 1.00 0.00 C ATOM 596 CG ASN A 36 -31.553 -4.531 10.793 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.431 -3.858 11.797 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.506 -5.124 10.283 1.00 0.00 N ATOM 0 H ASN A 36 -34.757 -4.403 8.261 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.356 -2.581 10.183 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.665 -5.003 10.838 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.858 -5.497 9.362 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.594 -5.020 10.728 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.601 -5.691 9.440 1.00 0.00 H new ATOM 605 N PHE A 37 -32.793 -2.786 7.184 1.00 0.00 N ATOM 606 CA PHE A 37 -31.890 -2.442 6.066 1.00 0.00 C ATOM 607 C PHE A 37 -31.585 -0.958 6.072 1.00 0.00 C ATOM 608 O PHE A 37 -32.347 -0.171 6.596 1.00 0.00 O ATOM 609 CB PHE A 37 -32.595 -2.796 4.750 1.00 0.00 C ATOM 610 CG PHE A 37 -31.549 -3.146 3.694 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.920 -4.379 3.709 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.219 -2.236 2.708 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.977 -4.694 2.752 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.276 -2.552 1.752 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.655 -3.781 1.774 1.00 0.00 C ATOM 0 H PHE A 37 -33.786 -2.806 6.951 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.957 -2.996 6.170 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.271 -3.638 4.901 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.202 -1.956 4.412 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.169 -5.099 4.475 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.703 -1.271 2.686 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.491 -5.658 2.771 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.024 -1.834 0.985 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.917 -4.028 1.025 1.00 0.00 H new ATOM 625 N SER A 38 -30.475 -0.597 5.494 1.00 0.00 N ATOM 626 CA SER A 38 -30.112 0.832 5.461 1.00 0.00 C ATOM 627 C SER A 38 -29.398 1.176 4.164 1.00 0.00 C ATOM 628 O SER A 38 -29.009 0.296 3.419 1.00 0.00 O ATOM 629 CB SER A 38 -29.182 1.111 6.644 1.00 0.00 C ATOM 630 OG SER A 38 -29.115 2.527 6.714 1.00 0.00 O ATOM 0 H SER A 38 -29.812 -1.230 5.048 1.00 0.00 H new ATOM 0 HA SER A 38 -31.014 1.440 5.524 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.575 0.686 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.196 0.674 6.486 1.00 0.00 H new ATOM 0 HG SER A 38 -28.355 2.791 7.273 1.00 0.00 H new ATOM 636 N PHE A 39 -29.244 2.450 3.917 1.00 0.00 N ATOM 637 CA PHE A 39 -28.561 2.883 2.676 1.00 0.00 C ATOM 638 C PHE A 39 -27.522 3.960 2.970 1.00 0.00 C ATOM 639 O PHE A 39 -27.602 4.652 3.962 1.00 0.00 O ATOM 640 CB PHE A 39 -29.631 3.458 1.750 1.00 0.00 C ATOM 641 CG PHE A 39 -30.851 2.534 1.784 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.769 2.625 2.816 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.040 1.580 0.799 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.855 1.775 2.863 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.129 0.732 0.849 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.035 0.831 1.881 1.00 0.00 C ATOM 0 H PHE A 39 -29.564 3.205 4.524 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.046 2.036 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -29.908 4.463 2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.247 3.541 0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.634 3.366 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.332 1.498 -0.013 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.565 1.852 3.673 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.270 -0.010 0.077 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.886 0.167 1.919 1.00 0.00 H new ATOM 656 N LYS A 40 -26.554 4.065 2.105 1.00 0.00 N ATOM 657 CA LYS A 40 -25.494 5.083 2.301 1.00 0.00 C ATOM 658 C LYS A 40 -25.947 6.431 1.749 1.00 0.00 C ATOM 659 O LYS A 40 -25.343 7.449 2.021 1.00 0.00 O ATOM 660 CB LYS A 40 -24.245 4.596 1.533 1.00 0.00 C ATOM 661 CG LYS A 40 -23.149 5.677 1.520 1.00 0.00 C ATOM 662 CD LYS A 40 -22.813 6.080 2.957 1.00 0.00 C ATOM 663 CE LYS A 40 -21.427 6.726 2.986 1.00 0.00 C ATOM 664 NZ LYS A 40 -20.369 5.704 2.755 1.00 0.00 N ATOM 0 H LYS A 40 -26.453 3.488 1.270 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.276 5.209 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -23.860 3.688 1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.520 4.339 0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.257 5.300 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -23.488 6.547 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.560 6.777 3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -22.834 5.205 3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.365 7.501 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.266 7.213 3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -19.476 6.027 3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.654 4.804 3.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.237 5.566 1.733 1.00 0.00 H new ATOM 678 N THR A 41 -27.019 6.412 0.996 1.00 0.00 N ATOM 679 CA THR A 41 -27.528 7.683 0.414 1.00 0.00 C ATOM 680 C THR A 41 -29.018 7.861 0.655 1.00 0.00 C ATOM 681 O THR A 41 -29.740 6.908 0.873 1.00 0.00 O ATOM 682 CB THR A 41 -27.284 7.637 -1.092 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.332 6.842 -1.613 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.004 6.844 -1.406 1.00 0.00 C ATOM 0 H THR A 41 -27.557 5.577 0.763 1.00 0.00 H new ATOM 0 HA THR A 41 -27.009 8.516 0.888 1.00 0.00 H new ATOM 0 HB THR A 41 -27.218 8.649 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.237 6.772 -2.586 1.00 0.00 H new ATOM 0 HG21 THR A 41 -25.845 6.821 -2.484 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.152 7.323 -0.924 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.107 5.825 -1.033 1.00 0.00 H new ATOM 692 N LYS A 42 -29.448 9.093 0.609 1.00 0.00 N ATOM 693 CA LYS A 42 -30.876 9.380 0.828 1.00 0.00 C ATOM 694 C LYS A 42 -31.685 9.028 -0.413 1.00 0.00 C ATOM 695 O LYS A 42 -32.892 8.904 -0.356 1.00 0.00 O ATOM 696 CB LYS A 42 -31.029 10.882 1.113 1.00 0.00 C ATOM 697 CG LYS A 42 -32.516 11.221 1.239 1.00 0.00 C ATOM 698 CD LYS A 42 -32.663 12.603 1.885 1.00 0.00 C ATOM 699 CE LYS A 42 -31.933 13.640 1.028 1.00 0.00 C ATOM 700 NZ LYS A 42 -32.579 14.978 1.165 1.00 0.00 N ATOM 0 H LYS A 42 -28.863 9.909 0.428 1.00 0.00 H new ATOM 0 HA LYS A 42 -31.241 8.786 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -30.505 11.145 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -30.578 11.465 0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -32.988 11.213 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.023 10.468 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.717 12.865 1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.250 12.592 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -30.888 13.701 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -31.943 13.330 -0.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -32.072 15.670 0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.569 14.919 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -32.547 15.279 2.160 1.00 0.00 H new ATOM 714 N GLY A 43 -31.003 8.879 -1.518 1.00 0.00 N ATOM 715 CA GLY A 43 -31.724 8.532 -2.775 1.00 0.00 C ATOM 716 C GLY A 43 -32.368 7.156 -2.632 1.00 0.00 C ATOM 717 O GLY A 43 -33.576 7.023 -2.663 1.00 0.00 O ATOM 0 H GLY A 43 -29.992 8.981 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -32.487 9.281 -2.988 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.031 8.535 -3.616 1.00 0.00 H new ATOM 721 N ASN A 44 -31.544 6.158 -2.477 1.00 0.00 N ATOM 722 CA ASN A 44 -32.076 4.789 -2.329 1.00 0.00 C ATOM 723 C ASN A 44 -33.116 4.742 -1.217 1.00 0.00 C ATOM 724 O ASN A 44 -34.129 4.082 -1.334 1.00 0.00 O ATOM 725 CB ASN A 44 -30.910 3.860 -1.956 1.00 0.00 C ATOM 726 CG ASN A 44 -30.039 3.619 -3.189 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.611 3.449 -4.349 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -28.827 3.582 -3.108 1.00 0.00 N flip ATOM 0 H ASN A 44 -30.528 6.238 -2.447 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.543 4.476 -3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.316 4.306 -1.159 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.292 2.913 -1.576 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.372 3.714 -2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.265 3.419 -3.943 1.00 0.00 H new ATOM 735 N LEU A 45 -32.843 5.450 -0.153 1.00 0.00 N ATOM 736 CA LEU A 45 -33.800 5.466 0.981 1.00 0.00 C ATOM 737 C LEU A 45 -35.195 5.820 0.485 1.00 0.00 C ATOM 738 O LEU A 45 -36.154 5.131 0.775 1.00 0.00 O ATOM 739 CB LEU A 45 -33.319 6.534 1.994 1.00 0.00 C ATOM 740 CG LEU A 45 -34.322 6.695 3.175 1.00 0.00 C ATOM 741 CD1 LEU A 45 -35.568 7.515 2.742 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.753 5.307 3.689 1.00 0.00 C ATOM 0 H LEU A 45 -32.003 6.013 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 45 -33.842 4.483 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.340 6.253 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.198 7.490 1.486 1.00 0.00 H new ATOM 0 HG LEU A 45 -33.822 7.238 3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.251 7.612 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -35.255 8.506 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.073 7.004 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.454 5.426 4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.233 4.753 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.877 4.758 4.034 1.00 0.00 H new ATOM 754 N THR A 46 -35.285 6.890 -0.256 1.00 0.00 N ATOM 755 CA THR A 46 -36.608 7.305 -0.780 1.00 0.00 C ATOM 756 C THR A 46 -37.177 6.221 -1.685 1.00 0.00 C ATOM 757 O THR A 46 -38.373 6.017 -1.745 1.00 0.00 O ATOM 758 CB THR A 46 -36.424 8.587 -1.599 1.00 0.00 C ATOM 759 OG1 THR A 46 -35.748 9.487 -0.742 1.00 0.00 O ATOM 760 CG2 THR A 46 -37.777 9.260 -1.875 1.00 0.00 C ATOM 0 H THR A 46 -34.502 7.489 -0.518 1.00 0.00 H new ATOM 0 HA THR A 46 -37.293 7.472 0.051 1.00 0.00 H new ATOM 0 HB THR A 46 -35.915 8.356 -2.534 1.00 0.00 H new ATOM 0 HG1 THR A 46 -34.783 9.322 -0.790 1.00 0.00 H new ATOM 0 HG21 THR A 46 -37.620 10.168 -2.458 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.416 8.576 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 46 -38.256 9.514 -0.930 1.00 0.00 H new ATOM 768 N LYS A 47 -36.300 5.543 -2.375 1.00 0.00 N ATOM 769 CA LYS A 47 -36.756 4.465 -3.286 1.00 0.00 C ATOM 770 C LYS A 47 -37.420 3.335 -2.502 1.00 0.00 C ATOM 771 O LYS A 47 -38.361 2.725 -2.967 1.00 0.00 O ATOM 772 CB LYS A 47 -35.526 3.905 -4.015 1.00 0.00 C ATOM 773 CG LYS A 47 -35.966 3.276 -5.337 1.00 0.00 C ATOM 774 CD LYS A 47 -35.820 4.308 -6.456 1.00 0.00 C ATOM 775 CE LYS A 47 -36.326 3.699 -7.763 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.588 4.271 -8.924 1.00 0.00 N ATOM 0 H LYS A 47 -35.291 5.691 -2.345 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.482 4.872 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -34.805 4.701 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.028 3.161 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.360 2.397 -5.555 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.001 2.941 -5.268 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.387 5.207 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.777 4.607 -6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.198 2.617 -7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.393 3.892 -7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.944 3.847 -9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.731 5.301 -8.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.573 4.065 -8.826 1.00 0.00 H new ATOM 790 N HIS A 48 -36.917 3.078 -1.322 1.00 0.00 N ATOM 791 CA HIS A 48 -37.511 1.993 -0.500 1.00 0.00 C ATOM 792 C HIS A 48 -38.806 2.462 0.155 1.00 0.00 C ATOM 793 O HIS A 48 -39.779 1.736 0.199 1.00 0.00 O ATOM 794 CB HIS A 48 -36.505 1.603 0.597 1.00 0.00 C ATOM 795 CG HIS A 48 -37.152 0.587 1.544 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.506 -0.596 1.217 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.462 0.701 2.896 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.997 -1.221 2.218 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.993 -0.462 3.290 1.00 0.00 N ATOM 0 H HIS A 48 -36.129 3.569 -0.899 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.734 1.140 -1.141 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.607 1.178 0.148 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.195 2.488 1.152 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.410 -0.990 0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.303 1.571 3.515 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.365 -2.236 2.187 1.00 0.00 H new ATOM 807 N MET A 49 -38.797 3.671 0.652 1.00 0.00 N ATOM 808 CA MET A 49 -40.023 4.197 1.306 1.00 0.00 C ATOM 809 C MET A 49 -41.145 4.365 0.289 1.00 0.00 C ATOM 810 O MET A 49 -42.306 4.194 0.605 1.00 0.00 O ATOM 811 CB MET A 49 -39.701 5.567 1.919 1.00 0.00 C ATOM 812 CG MET A 49 -39.002 5.362 3.264 1.00 0.00 C ATOM 813 SD MET A 49 -40.038 4.880 4.668 1.00 0.00 S ATOM 814 CE MET A 49 -38.747 4.928 5.936 1.00 0.00 C ATOM 0 H MET A 49 -38.001 4.308 0.632 1.00 0.00 H new ATOM 0 HA MET A 49 -40.347 3.494 2.074 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.062 6.139 1.246 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.617 6.143 2.055 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.234 4.600 3.133 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.490 6.289 3.524 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.207 4.924 6.924 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.102 4.055 5.832 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.153 5.834 5.816 1.00 0.00 H new ATOM 824 N LYS A 50 -40.777 4.700 -0.917 1.00 0.00 N ATOM 825 CA LYS A 50 -41.807 4.883 -1.969 1.00 0.00 C ATOM 826 C LYS A 50 -42.601 3.598 -2.173 1.00 0.00 C ATOM 827 O LYS A 50 -43.807 3.628 -2.327 1.00 0.00 O ATOM 828 CB LYS A 50 -41.093 5.236 -3.280 1.00 0.00 C ATOM 829 CG LYS A 50 -42.121 5.727 -4.299 1.00 0.00 C ATOM 830 CD LYS A 50 -41.386 6.234 -5.541 1.00 0.00 C ATOM 831 CE LYS A 50 -42.410 6.651 -6.597 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.727 7.263 -7.771 1.00 0.00 N ATOM 0 H LYS A 50 -39.814 4.853 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.494 5.674 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.343 6.007 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.568 4.363 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.801 4.919 -4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.727 6.524 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.749 7.080 -5.281 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.735 5.454 -5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.987 5.783 -6.916 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.116 7.362 -6.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.436 7.541 -8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.196 8.103 -7.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.071 6.573 -8.190 1.00 0.00 H new ATOM 846 N SER A 51 -41.909 2.494 -2.172 1.00 0.00 N ATOM 847 CA SER A 51 -42.603 1.196 -2.365 1.00 0.00 C ATOM 848 C SER A 51 -43.771 1.057 -1.396 1.00 0.00 C ATOM 849 O SER A 51 -43.711 1.523 -0.276 1.00 0.00 O ATOM 850 CB SER A 51 -41.597 0.068 -2.091 1.00 0.00 C ATOM 851 OG SER A 51 -40.597 0.247 -3.083 1.00 0.00 O ATOM 0 H SER A 51 -40.898 2.436 -2.046 1.00 0.00 H new ATOM 0 HA SER A 51 -42.987 1.143 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.180 0.141 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.066 -0.913 -2.170 1.00 0.00 H new ATOM 0 HG SER A 51 -39.906 -0.440 -2.978 1.00 0.00 H new ATOM 857 N LYS A 52 -44.814 0.415 -1.845 1.00 0.00 N ATOM 858 CA LYS A 52 -45.994 0.236 -0.964 1.00 0.00 C ATOM 859 C LYS A 52 -45.692 -0.759 0.151 1.00 0.00 C ATOM 860 O LYS A 52 -46.586 -1.230 0.826 1.00 0.00 O ATOM 861 CB LYS A 52 -47.153 -0.308 -1.813 1.00 0.00 C ATOM 862 CG LYS A 52 -48.481 0.135 -1.193 1.00 0.00 C ATOM 863 CD LYS A 52 -49.632 -0.541 -1.940 1.00 0.00 C ATOM 864 CE LYS A 52 -50.960 -0.119 -1.307 1.00 0.00 C ATOM 865 NZ LYS A 52 -52.071 -0.981 -1.804 1.00 0.00 N ATOM 0 H LYS A 52 -44.897 0.010 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.253 1.195 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.075 0.060 -2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.105 -1.396 -1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.510 -0.132 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.580 1.219 -1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.612 -0.261 -2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.523 -1.625 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.892 -0.192 -0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.167 0.925 -1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -52.965 -0.682 -1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -52.145 -0.890 -2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.878 -1.973 -1.556 1.00 0.00 H new ATOM 879 N ALA A 53 -44.434 -1.061 0.325 1.00 0.00 N ATOM 880 CA ALA A 53 -44.055 -2.021 1.390 1.00 0.00 C ATOM 881 C ALA A 53 -44.768 -1.693 2.697 1.00 0.00 C ATOM 882 O ALA A 53 -45.759 -2.309 3.038 1.00 0.00 O ATOM 883 CB ALA A 53 -42.539 -1.922 1.617 1.00 0.00 C ATOM 0 H ALA A 53 -43.660 -0.685 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.341 -3.026 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.242 -2.622 2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.016 -2.166 0.692 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.282 -0.908 1.922 1.00 0.00 H new ATOM 889 N HIS A 54 -44.251 -0.727 3.408 1.00 0.00 N ATOM 890 CA HIS A 54 -44.886 -0.350 4.689 1.00 0.00 C ATOM 891 C HIS A 54 -44.733 1.138 4.972 1.00 0.00 C ATOM 892 O HIS A 54 -43.790 1.561 5.612 1.00 0.00 O ATOM 893 CB HIS A 54 -44.212 -1.141 5.809 1.00 0.00 C ATOM 894 CG HIS A 54 -42.761 -1.450 5.430 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.360 -2.564 4.949 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.606 -0.681 5.578 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.095 -2.567 4.791 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.575 -1.427 5.161 1.00 0.00 N ATOM 0 H HIS A 54 -43.422 -0.190 3.154 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.951 -0.575 4.631 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.241 -0.570 6.737 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.755 -2.069 5.988 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.972 -3.348 4.721 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.553 0.328 5.958 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.529 -3.401 4.403 1.00 0.00 H new ATOM 906 N SER A 55 -45.668 1.903 4.489 1.00 0.00 N ATOM 907 CA SER A 55 -45.606 3.367 4.714 1.00 0.00 C ATOM 908 C SER A 55 -46.985 3.992 4.530 1.00 0.00 C ATOM 909 O SER A 55 -47.210 4.744 3.602 1.00 0.00 O ATOM 910 CB SER A 55 -44.644 3.977 3.685 1.00 0.00 C ATOM 911 OG SER A 55 -44.494 5.324 4.106 1.00 0.00 O ATOM 0 H SER A 55 -46.470 1.577 3.950 1.00 0.00 H new ATOM 0 HA SER A 55 -45.262 3.561 5.730 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.688 3.454 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.051 3.918 2.675 1.00 0.00 H new ATOM 0 HG SER A 55 -43.886 5.792 3.496 1.00 0.00 H new