USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 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 32 CYS SG : rot 143:sc= -0.541 USER MOD Set 1.2: A 35 CYS SG : rot 52:sc= 0.398 USER MOD Set 1.3: A 48 HIS : no HE2:sc= -0.0662 X(o=-1.3,f=-1.5) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.14 K(o=-1.3,f=-5.2) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5.12! C(o=-8.5!,f=-9.7!) USER MOD Set 2.2: A 38 SER OG : rot -165:sc= -3.4! USER MOD Set 3.1: A 18 LYS NZ :NH3+ -124:sc= -0.951 (180deg=-2.74!) USER MOD Set 3.2: A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 4.1: A 4 CYS SG : rot -156:sc= 0.46 USER MOD Set 4.2: A 7 CYS SG : rot 129:sc= 0.508 USER MOD Set 4.3: A 20 HIS : no HE2:sc= -2.92! X(o=-2.1!,f=-1.7) USER MOD Set 4.4: A 24 HIS : no HE2:sc= -0.125 K(o=-2.1,f=-4) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 155:sc= -0.172 (180deg=-0.814) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.383 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0703 USER MOD Single : A 25 THR OG1 : rot -99:sc= 0.139 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.626 K(o=-0.63,f=0.82) USER MOD Single : A 40 LYS NZ :NH3+ 154:sc= -0.349 (180deg=-1.47!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 152:sc= -0.589 (180deg=-1.3) USER MOD Single : A 44 ASN : amide:sc= -0.881 K(o=-0.88,f=-0.046) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00503 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 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+ -164:sc=-0.000937 (180deg=-0.115) USER MOD Single : A 55 SER OG : rot -93:sc= 0.0238 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -12.769 -8.641 -7.232 1.00 0.00 N ATOM 26 CA TYR A 2 -13.468 -7.483 -6.617 1.00 0.00 C ATOM 27 C TYR A 2 -14.928 -7.430 -7.047 1.00 0.00 C ATOM 28 O TYR A 2 -15.344 -6.514 -7.734 1.00 0.00 O ATOM 29 CB TYR A 2 -12.785 -6.195 -7.076 1.00 0.00 C ATOM 30 CG TYR A 2 -11.302 -6.246 -6.715 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.887 -5.961 -5.433 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.359 -6.568 -7.670 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.547 -5.996 -5.107 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.019 -6.604 -7.344 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.602 -6.318 -6.060 1.00 0.00 C ATOM 36 OH TYR A 2 -7.262 -6.354 -5.735 1.00 0.00 O ATOM 0 HA TYR A 2 -13.423 -7.590 -5.533 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.904 -6.072 -8.153 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.256 -5.333 -6.603 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.616 -5.708 -4.677 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.672 -6.793 -8.679 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.235 -5.770 -4.098 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.290 -6.858 -8.100 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.740 -6.600 -6.527 1.00 0.00 H new ATOM 46 N ILE A 3 -15.675 -8.416 -6.637 1.00 0.00 N ATOM 47 CA ILE A 3 -17.115 -8.459 -7.000 1.00 0.00 C ATOM 48 C ILE A 3 -17.939 -8.799 -5.771 1.00 0.00 C ATOM 49 O ILE A 3 -17.914 -9.919 -5.302 1.00 0.00 O ATOM 50 CB ILE A 3 -17.318 -9.553 -8.051 1.00 0.00 C ATOM 51 CG1 ILE A 3 -16.222 -9.468 -9.106 1.00 0.00 C ATOM 52 CG2 ILE A 3 -18.676 -9.331 -8.738 1.00 0.00 C ATOM 53 CD1 ILE A 3 -16.503 -10.493 -10.208 1.00 0.00 C ATOM 0 H ILE A 3 -15.348 -9.195 -6.065 1.00 0.00 H new ATOM 0 HA ILE A 3 -17.428 -7.491 -7.391 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.285 -10.530 -7.568 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.184 -8.464 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.249 -9.660 -8.653 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.834 -10.104 -9.490 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.472 -9.380 -7.995 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -18.686 -8.352 -9.217 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -15.721 -10.436 -10.966 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -16.519 -11.494 -9.778 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -17.469 -10.279 -10.666 1.00 0.00 H new ATOM 65 N CYS A 4 -18.659 -7.833 -5.260 1.00 0.00 N ATOM 66 CA CYS A 4 -19.472 -8.129 -4.060 1.00 0.00 C ATOM 67 C CYS A 4 -20.471 -9.237 -4.340 1.00 0.00 C ATOM 68 O CYS A 4 -21.447 -9.040 -5.038 1.00 0.00 O ATOM 69 CB CYS A 4 -20.243 -6.883 -3.620 1.00 0.00 C ATOM 70 SG CYS A 4 -21.404 -7.119 -2.257 1.00 0.00 S ATOM 0 H CYS A 4 -18.715 -6.879 -5.616 1.00 0.00 H new ATOM 0 HA CYS A 4 -18.790 -8.446 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.524 -6.117 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.793 -6.497 -4.478 1.00 0.00 H new ATOM 0 HG CYS A 4 -22.321 -6.198 -2.303 1.00 0.00 H new ATOM 75 N GLU A 5 -20.209 -10.384 -3.788 1.00 0.00 N ATOM 76 CA GLU A 5 -21.126 -11.526 -4.002 1.00 0.00 C ATOM 77 C GLU A 5 -22.537 -11.206 -3.511 1.00 0.00 C ATOM 78 O GLU A 5 -23.491 -11.843 -3.909 1.00 0.00 O ATOM 79 CB GLU A 5 -20.594 -12.732 -3.212 1.00 0.00 C ATOM 80 CG GLU A 5 -19.463 -13.396 -4.001 1.00 0.00 C ATOM 81 CD GLU A 5 -18.654 -14.297 -3.064 1.00 0.00 C ATOM 82 OE1 GLU A 5 -19.291 -14.941 -2.248 1.00 0.00 O ATOM 83 OE2 GLU A 5 -17.444 -14.290 -3.218 1.00 0.00 O ATOM 0 H GLU A 5 -19.400 -10.578 -3.199 1.00 0.00 H new ATOM 0 HA GLU A 5 -21.172 -11.740 -5.070 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -20.231 -12.410 -2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.397 -13.447 -3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -19.873 -13.982 -4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -18.817 -12.637 -4.442 1.00 0.00 H new ATOM 90 N GLU A 6 -22.647 -10.224 -2.653 1.00 0.00 N ATOM 91 CA GLU A 6 -23.982 -9.863 -2.138 1.00 0.00 C ATOM 92 C GLU A 6 -24.735 -8.997 -3.141 1.00 0.00 C ATOM 93 O GLU A 6 -25.748 -9.404 -3.675 1.00 0.00 O ATOM 94 CB GLU A 6 -23.802 -9.079 -0.833 1.00 0.00 C ATOM 95 CG GLU A 6 -25.079 -9.189 0.004 1.00 0.00 C ATOM 96 CD GLU A 6 -25.134 -10.567 0.667 1.00 0.00 C ATOM 97 OE1 GLU A 6 -25.688 -11.450 0.034 1.00 0.00 O ATOM 98 OE2 GLU A 6 -24.621 -10.657 1.770 1.00 0.00 O ATOM 0 H GLU A 6 -21.872 -9.666 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 6 -24.557 -10.773 -1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -22.952 -9.471 -0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -23.585 -8.033 -1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -25.098 -8.407 0.763 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -25.955 -9.042 -0.628 1.00 0.00 H new ATOM 105 N CYS A 7 -24.231 -7.816 -3.383 1.00 0.00 N ATOM 106 CA CYS A 7 -24.918 -6.925 -4.353 1.00 0.00 C ATOM 107 C CYS A 7 -24.548 -7.309 -5.774 1.00 0.00 C ATOM 108 O CYS A 7 -25.404 -7.567 -6.598 1.00 0.00 O ATOM 109 CB CYS A 7 -24.464 -5.480 -4.125 1.00 0.00 C ATOM 110 SG CYS A 7 -24.436 -4.868 -2.443 1.00 0.00 S ATOM 0 H CYS A 7 -23.386 -7.437 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.994 -7.022 -4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.460 -5.376 -4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -25.116 -4.829 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 7 -23.276 -4.337 -2.194 1.00 0.00 H new ATOM 115 N GLY A 8 -23.263 -7.336 -6.029 1.00 0.00 N ATOM 116 CA GLY A 8 -22.774 -7.699 -7.390 1.00 0.00 C ATOM 117 C GLY A 8 -22.003 -6.526 -8.001 1.00 0.00 C ATOM 118 O GLY A 8 -21.794 -6.475 -9.196 1.00 0.00 O ATOM 0 H GLY A 8 -22.532 -7.122 -5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -22.130 -8.577 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -23.616 -7.963 -8.029 1.00 0.00 H new ATOM 122 N ILE A 9 -21.593 -5.606 -7.165 1.00 0.00 N ATOM 123 CA ILE A 9 -20.841 -4.444 -7.684 1.00 0.00 C ATOM 124 C ILE A 9 -19.537 -4.886 -8.337 1.00 0.00 C ATOM 125 O ILE A 9 -18.772 -5.636 -7.759 1.00 0.00 O ATOM 126 CB ILE A 9 -20.529 -3.491 -6.519 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.214 -2.105 -7.067 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.292 -4.002 -5.750 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.513 -1.307 -7.198 1.00 0.00 C ATOM 0 H ILE A 9 -21.748 -5.616 -6.157 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.449 -3.940 -8.436 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.392 -3.447 -5.855 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.521 -1.588 -6.403 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -19.725 -2.187 -8.037 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.072 -3.325 -4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.493 -4.999 -5.358 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.436 -4.043 -6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.292 -0.314 -7.590 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.190 -1.823 -7.878 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -21.983 -1.214 -6.219 1.00 0.00 H new ATOM 141 N ARG A 10 -19.311 -4.415 -9.538 1.00 0.00 N ATOM 142 CA ARG A 10 -18.067 -4.789 -10.254 1.00 0.00 C ATOM 143 C ARG A 10 -17.022 -3.684 -10.133 1.00 0.00 C ATOM 144 O ARG A 10 -16.957 -2.802 -10.967 1.00 0.00 O ATOM 145 CB ARG A 10 -18.410 -4.974 -11.735 1.00 0.00 C ATOM 146 CG ARG A 10 -17.144 -5.391 -12.494 1.00 0.00 C ATOM 147 CD ARG A 10 -17.456 -6.592 -13.397 1.00 0.00 C ATOM 148 NE ARG A 10 -18.428 -6.175 -14.447 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.183 -6.460 -15.698 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.563 -7.617 -16.167 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.565 -5.579 -16.439 1.00 0.00 N ATOM 0 H ARG A 10 -19.936 -3.790 -10.047 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.663 -5.704 -9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.184 -5.732 -11.850 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.808 -4.047 -12.148 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.777 -4.558 -13.094 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.354 -5.649 -11.789 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.541 -6.963 -13.858 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.869 -7.409 -12.806 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.277 -5.671 -14.191 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.043 -8.281 -15.559 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.380 -7.857 -17.141 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.282 -4.685 -16.039 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.366 -5.786 -17.418 1.00 0.00 H new ATOM 178 N LYS A 12 -13.411 -3.608 -10.253 1.00 0.00 N ATOM 179 CA LYS A 12 -12.078 -4.209 -10.513 1.00 0.00 C ATOM 180 C LYS A 12 -10.984 -3.608 -9.628 1.00 0.00 C ATOM 181 O LYS A 12 -10.010 -4.267 -9.324 1.00 0.00 O ATOM 182 CB LYS A 12 -11.714 -3.939 -11.979 1.00 0.00 C ATOM 183 CG LYS A 12 -12.471 -4.921 -12.875 1.00 0.00 C ATOM 184 CD LYS A 12 -12.595 -4.327 -14.280 1.00 0.00 C ATOM 185 CE LYS A 12 -11.195 -4.088 -14.849 1.00 0.00 C ATOM 186 NZ LYS A 12 -10.344 -5.297 -14.669 1.00 0.00 N ATOM 0 HA LYS A 12 -12.138 -5.275 -10.292 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.969 -2.914 -12.246 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.639 -4.049 -12.125 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.945 -5.875 -12.916 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.460 -5.120 -12.463 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.153 -5.004 -14.927 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.151 -3.390 -14.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.264 -3.840 -15.908 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.735 -3.235 -14.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.593 -5.303 -15.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.916 -5.282 -13.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.928 -6.151 -14.771 1.00 0.00 H new ATOM 200 N LYS A 13 -11.158 -2.374 -9.229 1.00 0.00 N ATOM 201 CA LYS A 13 -10.121 -1.739 -8.367 1.00 0.00 C ATOM 202 C LYS A 13 -10.470 -1.884 -6.862 1.00 0.00 C ATOM 203 O LYS A 13 -11.631 -1.917 -6.503 1.00 0.00 O ATOM 204 CB LYS A 13 -10.069 -0.244 -8.723 1.00 0.00 C ATOM 205 CG LYS A 13 -9.566 -0.095 -10.163 1.00 0.00 C ATOM 206 CD LYS A 13 -9.744 1.361 -10.620 1.00 0.00 C ATOM 207 CE LYS A 13 -8.839 2.282 -9.789 1.00 0.00 C ATOM 208 NZ LYS A 13 -8.217 3.319 -10.660 1.00 0.00 N ATOM 0 H LYS A 13 -11.960 -1.788 -9.459 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.163 -2.228 -8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.058 0.203 -8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.408 0.285 -8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.516 -0.381 -10.224 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.117 -0.765 -10.823 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.498 1.452 -11.678 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.786 1.662 -10.508 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.421 2.760 -9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.062 1.695 -9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.607 3.935 -10.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.646 2.857 -11.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.963 3.890 -11.107 1.00 0.00 H new ATOM 222 N PRO A 14 -9.448 -1.969 -5.995 1.00 0.00 N ATOM 223 CA PRO A 14 -9.679 -2.106 -4.549 1.00 0.00 C ATOM 224 C PRO A 14 -10.408 -0.895 -3.977 1.00 0.00 C ATOM 225 O PRO A 14 -11.549 -0.992 -3.596 1.00 0.00 O ATOM 226 CB PRO A 14 -8.269 -2.185 -3.926 1.00 0.00 C ATOM 227 CG PRO A 14 -7.245 -1.917 -5.064 1.00 0.00 C ATOM 228 CD PRO A 14 -8.022 -1.949 -6.387 1.00 0.00 C ATOM 0 HA PRO A 14 -10.297 -2.978 -4.336 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.159 -1.449 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.100 -3.165 -3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.760 -0.951 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.459 -2.672 -5.061 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.794 -1.077 -7.000 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.762 -2.829 -6.976 1.00 0.00 H new ATOM 236 N SER A 15 -9.717 0.225 -3.932 1.00 0.00 N ATOM 237 CA SER A 15 -10.336 1.473 -3.387 1.00 0.00 C ATOM 238 C SER A 15 -11.838 1.518 -3.647 1.00 0.00 C ATOM 239 O SER A 15 -12.614 1.817 -2.761 1.00 0.00 O ATOM 240 CB SER A 15 -9.680 2.677 -4.080 1.00 0.00 C ATOM 241 OG SER A 15 -10.008 2.511 -5.451 1.00 0.00 O ATOM 0 H SER A 15 -8.753 0.324 -4.250 1.00 0.00 H new ATOM 0 HA SER A 15 -10.178 1.496 -2.309 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.065 3.619 -3.690 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.601 2.685 -3.927 1.00 0.00 H new ATOM 0 HG SER A 15 -9.624 3.248 -5.971 1.00 0.00 H new ATOM 247 N MET A 16 -12.221 1.213 -4.854 1.00 0.00 N ATOM 248 CA MET A 16 -13.664 1.233 -5.179 1.00 0.00 C ATOM 249 C MET A 16 -14.395 0.121 -4.423 1.00 0.00 C ATOM 250 O MET A 16 -15.404 0.360 -3.787 1.00 0.00 O ATOM 251 CB MET A 16 -13.818 1.019 -6.689 1.00 0.00 C ATOM 252 CG MET A 16 -13.555 2.345 -7.408 1.00 0.00 C ATOM 253 SD MET A 16 -13.628 2.340 -9.217 1.00 0.00 S ATOM 254 CE MET A 16 -13.963 4.106 -9.436 1.00 0.00 C ATOM 0 H MET A 16 -11.600 0.953 -5.621 1.00 0.00 H new ATOM 0 HA MET A 16 -14.096 2.189 -4.884 1.00 0.00 H new ATOM 0 HB2 MET A 16 -13.119 0.258 -7.035 1.00 0.00 H new ATOM 0 HB3 MET A 16 -14.821 0.659 -6.918 1.00 0.00 H new ATOM 0 HG2 MET A 16 -14.278 3.075 -7.044 1.00 0.00 H new ATOM 0 HG3 MET A 16 -12.568 2.699 -7.112 1.00 0.00 H new ATOM 0 HE1 MET A 16 -14.048 4.331 -10.499 1.00 0.00 H new ATOM 0 HE2 MET A 16 -14.896 4.364 -8.935 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.147 4.687 -9.006 1.00 0.00 H new ATOM 264 N LEU A 17 -13.872 -1.079 -4.503 1.00 0.00 N ATOM 265 CA LEU A 17 -14.530 -2.208 -3.789 1.00 0.00 C ATOM 266 C LEU A 17 -14.348 -2.013 -2.286 1.00 0.00 C ATOM 267 O LEU A 17 -15.312 -1.936 -1.553 1.00 0.00 O ATOM 268 CB LEU A 17 -13.846 -3.532 -4.246 1.00 0.00 C ATOM 269 CG LEU A 17 -14.699 -4.806 -3.904 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.239 -4.741 -2.482 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.885 -4.964 -4.870 1.00 0.00 C ATOM 0 H LEU A 17 -13.030 -1.320 -5.025 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.596 -2.247 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -13.673 -3.494 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.870 -3.615 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.033 -5.663 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.825 -5.636 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.408 -4.680 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.871 -3.860 -2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.454 -5.855 -4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.530 -4.088 -4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.513 -5.061 -5.890 1.00 0.00 H new ATOM 283 N LYS A 18 -13.105 -1.935 -1.864 1.00 0.00 N ATOM 284 CA LYS A 18 -12.812 -1.742 -0.413 1.00 0.00 C ATOM 285 C LYS A 18 -13.874 -0.872 0.253 1.00 0.00 C ATOM 286 O LYS A 18 -14.432 -1.228 1.269 1.00 0.00 O ATOM 287 CB LYS A 18 -11.460 -1.026 -0.286 1.00 0.00 C ATOM 288 CG LYS A 18 -10.333 -1.994 -0.664 1.00 0.00 C ATOM 289 CD LYS A 18 -8.982 -1.275 -0.545 1.00 0.00 C ATOM 290 CE LYS A 18 -8.753 -0.846 0.909 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.267 0.536 1.127 1.00 0.00 N ATOM 0 H LYS A 18 -12.284 -1.997 -2.466 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.800 -2.717 0.074 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.437 -0.152 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.320 -0.668 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.352 -2.866 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.476 -2.356 -1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.178 -1.935 -0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.964 -0.403 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.256 -1.539 1.583 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.690 -0.887 1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.503 1.136 1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.606 0.927 0.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.051 0.511 1.810 1.00 0.00 H new ATOM 305 N LYS A 19 -14.133 0.257 -0.331 1.00 0.00 N ATOM 306 CA LYS A 19 -15.147 1.146 0.255 1.00 0.00 C ATOM 307 C LYS A 19 -16.529 0.512 0.166 1.00 0.00 C ATOM 308 O LYS A 19 -17.311 0.584 1.090 1.00 0.00 O ATOM 309 CB LYS A 19 -15.153 2.464 -0.532 1.00 0.00 C ATOM 310 CG LYS A 19 -14.263 3.483 0.185 1.00 0.00 C ATOM 311 CD LYS A 19 -12.867 2.887 0.378 1.00 0.00 C ATOM 312 CE LYS A 19 -11.830 4.012 0.327 1.00 0.00 C ATOM 313 NZ LYS A 19 -10.487 3.501 0.719 1.00 0.00 N ATOM 0 H LYS A 19 -13.687 0.596 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.907 1.322 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.791 2.297 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.170 2.847 -0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.201 4.402 -0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.696 3.745 1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.810 2.366 1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.662 2.151 -0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.787 4.430 -0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.128 4.820 0.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.821 4.296 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.554 3.017 1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.147 2.832 -0.001 1.00 0.00 H new ATOM 327 N HIS A 20 -16.797 -0.124 -0.940 1.00 0.00 N ATOM 328 CA HIS A 20 -18.120 -0.763 -1.098 1.00 0.00 C ATOM 329 C HIS A 20 -18.334 -1.859 -0.064 1.00 0.00 C ATOM 330 O HIS A 20 -19.347 -1.886 0.607 1.00 0.00 O ATOM 331 CB HIS A 20 -18.203 -1.402 -2.492 1.00 0.00 C ATOM 332 CG HIS A 20 -19.516 -2.153 -2.602 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.527 -1.791 -3.294 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.904 -3.305 -1.957 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.502 -2.603 -3.130 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.165 -3.565 -2.299 1.00 0.00 N ATOM 0 H HIS A 20 -16.161 -0.225 -1.731 1.00 0.00 H new ATOM 0 HA HIS A 20 -18.883 0.004 -0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.140 -0.635 -3.264 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.365 -2.081 -2.648 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.553 -0.967 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.293 -3.895 -1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.467 -2.511 -3.607 1.00 0.00 H new ATOM 344 N ILE A 21 -17.382 -2.748 0.058 1.00 0.00 N ATOM 345 CA ILE A 21 -17.554 -3.834 1.052 1.00 0.00 C ATOM 346 C ILE A 21 -17.801 -3.259 2.441 1.00 0.00 C ATOM 347 O ILE A 21 -18.481 -3.860 3.250 1.00 0.00 O ATOM 348 CB ILE A 21 -16.298 -4.738 1.066 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.702 -6.172 1.419 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.316 -4.257 2.153 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.519 -6.787 0.273 1.00 0.00 C ATOM 0 H ILE A 21 -16.514 -2.766 -0.477 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.421 -4.430 0.769 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.832 -4.695 0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.812 -6.773 1.605 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.288 -6.177 2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.435 -4.898 2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.017 -3.230 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.802 -4.302 3.128 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.801 -7.807 0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.418 -6.193 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.919 -6.798 -0.637 1.00 0.00 H new ATOM 363 N ARG A 22 -17.264 -2.095 2.694 1.00 0.00 N ATOM 364 CA ARG A 22 -17.473 -1.494 4.029 1.00 0.00 C ATOM 365 C ARG A 22 -18.915 -1.040 4.191 1.00 0.00 C ATOM 366 O ARG A 22 -19.497 -1.206 5.233 1.00 0.00 O ATOM 367 CB ARG A 22 -16.538 -0.285 4.179 1.00 0.00 C ATOM 368 CG ARG A 22 -15.136 -0.786 4.534 1.00 0.00 C ATOM 369 CD ARG A 22 -14.185 0.406 4.659 1.00 0.00 C ATOM 370 NE ARG A 22 -13.019 0.004 5.497 1.00 0.00 N ATOM 371 CZ ARG A 22 -11.815 0.350 5.130 1.00 0.00 C ATOM 372 NH1 ARG A 22 -11.360 -0.068 3.979 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.104 1.099 5.928 1.00 0.00 N ATOM 0 H ARG A 22 -16.701 -1.548 2.043 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.256 -2.239 4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.510 0.288 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.908 0.384 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.163 -1.343 5.471 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.778 -1.472 3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.849 0.726 3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.700 1.254 5.111 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.161 -0.537 6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.943 -0.655 3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.421 0.193 3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.491 1.404 6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.161 1.380 5.659 1.00 0.00 H new ATOM 387 N THR A 23 -19.475 -0.500 3.147 1.00 0.00 N ATOM 388 CA THR A 23 -20.882 -0.034 3.241 1.00 0.00 C ATOM 389 C THR A 23 -21.755 -1.081 3.914 1.00 0.00 C ATOM 390 O THR A 23 -22.784 -0.762 4.474 1.00 0.00 O ATOM 391 CB THR A 23 -21.411 0.221 1.829 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.364 0.891 1.154 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.563 1.234 1.857 1.00 0.00 C ATOM 0 H THR A 23 -19.024 -0.362 2.242 1.00 0.00 H new ATOM 0 HA THR A 23 -20.912 0.879 3.835 1.00 0.00 H new ATOM 0 HB THR A 23 -21.736 -0.717 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.639 1.085 0.234 1.00 0.00 H new ATOM 0 HG21 THR A 23 -22.925 1.401 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.374 0.845 2.472 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.209 2.176 2.276 1.00 0.00 H new ATOM 401 N HIS A 24 -21.337 -2.316 3.848 1.00 0.00 N ATOM 402 CA HIS A 24 -22.151 -3.379 4.491 1.00 0.00 C ATOM 403 C HIS A 24 -21.873 -3.408 5.990 1.00 0.00 C ATOM 404 O HIS A 24 -22.137 -4.388 6.658 1.00 0.00 O ATOM 405 CB HIS A 24 -21.771 -4.741 3.886 1.00 0.00 C ATOM 406 CG HIS A 24 -22.342 -4.849 2.468 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.587 -4.932 2.173 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.680 -4.887 1.252 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.748 -5.016 0.902 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.596 -4.990 0.291 1.00 0.00 N ATOM 0 H HIS A 24 -20.483 -2.628 3.385 1.00 0.00 H new ATOM 0 HA HIS A 24 -23.208 -3.175 4.321 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.687 -4.850 3.862 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -22.159 -5.548 4.508 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -24.346 -4.931 2.855 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.611 -4.841 1.109 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.705 -5.097 0.407 1.00 0.00 H new ATOM 418 N THR A 25 -21.337 -2.323 6.485 1.00 0.00 N ATOM 419 CA THR A 25 -21.026 -2.247 7.930 1.00 0.00 C ATOM 420 C THR A 25 -22.168 -1.592 8.684 1.00 0.00 C ATOM 421 O THR A 25 -23.199 -2.192 8.911 1.00 0.00 O ATOM 422 CB THR A 25 -19.777 -1.376 8.101 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.987 -0.254 7.276 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.537 -2.065 7.515 1.00 0.00 C ATOM 0 H THR A 25 -21.104 -1.490 5.945 1.00 0.00 H new ATOM 0 HA THR A 25 -20.869 -3.253 8.320 1.00 0.00 H new ATOM 0 HB THR A 25 -19.624 -1.160 9.158 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.511 -0.378 6.428 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.666 -1.424 7.651 1.00 0.00 H new ATOM 0 HG22 THR A 25 -18.372 -3.014 8.026 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.691 -2.248 6.451 1.00 0.00 H new ATOM 432 N ASP A 26 -21.959 -0.364 9.053 1.00 0.00 N ATOM 433 CA ASP A 26 -23.006 0.369 9.792 1.00 0.00 C ATOM 434 C ASP A 26 -22.961 1.837 9.409 1.00 0.00 C ATOM 435 O ASP A 26 -23.358 2.703 10.162 1.00 0.00 O ATOM 436 CB ASP A 26 -22.740 0.228 11.298 1.00 0.00 C ATOM 437 CG ASP A 26 -23.178 -1.164 11.759 1.00 0.00 C ATOM 438 OD1 ASP A 26 -24.347 -1.454 11.567 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.319 -1.859 12.276 1.00 0.00 O ATOM 0 H ASP A 26 -21.104 0.162 8.872 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.987 -0.038 9.547 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.681 0.377 11.508 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.285 0.995 11.849 1.00 0.00 H new ATOM 444 N VAL A 27 -22.471 2.075 8.230 1.00 0.00 N ATOM 445 CA VAL A 27 -22.367 3.464 7.728 1.00 0.00 C ATOM 446 C VAL A 27 -23.548 3.795 6.811 1.00 0.00 C ATOM 447 O VAL A 27 -23.394 4.393 5.768 1.00 0.00 O ATOM 448 CB VAL A 27 -21.048 3.576 6.948 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.020 2.516 5.846 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.929 4.970 6.323 1.00 0.00 C ATOM 0 H VAL A 27 -22.135 1.358 7.587 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.385 4.168 8.560 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.212 3.418 7.629 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.085 2.593 5.291 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.096 1.525 6.293 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.859 2.674 5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.992 5.043 5.771 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.764 5.136 5.643 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.946 5.724 7.110 1.00 0.00 H new ATOM 460 N ARG A 28 -24.706 3.383 7.240 1.00 0.00 N ATOM 461 CA ARG A 28 -25.945 3.630 6.459 1.00 0.00 C ATOM 462 C ARG A 28 -26.963 4.432 7.310 1.00 0.00 C ATOM 463 O ARG A 28 -27.816 3.854 7.948 1.00 0.00 O ATOM 464 CB ARG A 28 -26.559 2.260 6.138 1.00 0.00 C ATOM 465 CG ARG A 28 -25.696 1.541 5.093 1.00 0.00 C ATOM 466 CD ARG A 28 -25.996 0.039 5.140 1.00 0.00 C ATOM 467 NE ARG A 28 -25.672 -0.479 6.501 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.951 -1.719 6.800 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.601 -2.446 5.934 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.570 -2.190 7.957 1.00 0.00 N ATOM 0 H ARG A 28 -24.847 2.877 8.114 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.713 4.195 5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.626 1.659 7.045 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.575 2.384 5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.905 1.935 4.098 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.639 1.719 5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -27.045 -0.143 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.408 -0.486 4.387 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.236 0.131 7.193 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.883 -2.044 5.040 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.827 -3.417 6.151 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.064 -1.592 8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.779 -3.156 8.208 1.00 0.00 H new ATOM 484 N PRO A 29 -26.847 5.759 7.315 1.00 0.00 N ATOM 485 CA PRO A 29 -27.765 6.608 8.095 1.00 0.00 C ATOM 486 C PRO A 29 -29.217 6.546 7.595 1.00 0.00 C ATOM 487 O PRO A 29 -29.971 7.480 7.788 1.00 0.00 O ATOM 488 CB PRO A 29 -27.223 8.041 7.917 1.00 0.00 C ATOM 489 CG PRO A 29 -25.947 7.953 7.035 1.00 0.00 C ATOM 490 CD PRO A 29 -25.793 6.490 6.591 1.00 0.00 C ATOM 0 HA PRO A 29 -27.797 6.274 9.132 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.971 8.678 7.446 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.990 8.485 8.885 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.033 8.609 6.169 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.070 8.278 7.595 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.913 6.390 5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.804 6.104 6.839 1.00 0.00 H new ATOM 498 N TYR A 30 -29.580 5.455 6.964 1.00 0.00 N ATOM 499 CA TYR A 30 -30.979 5.324 6.452 1.00 0.00 C ATOM 500 C TYR A 30 -31.566 3.971 6.852 1.00 0.00 C ATOM 501 O TYR A 30 -31.655 3.070 6.047 1.00 0.00 O ATOM 502 CB TYR A 30 -30.953 5.415 4.915 1.00 0.00 C ATOM 503 CG TYR A 30 -30.487 6.811 4.483 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.256 7.924 4.759 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.296 6.976 3.800 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.843 9.179 4.357 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.885 8.231 3.400 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.654 9.341 3.675 1.00 0.00 C ATOM 509 OH TYR A 30 -29.241 10.596 3.276 1.00 0.00 O ATOM 0 H TYR A 30 -28.973 4.656 6.783 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.591 6.120 6.876 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.284 4.657 4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.946 5.213 4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.188 7.812 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.682 6.115 3.578 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.455 10.041 4.578 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.953 8.344 2.867 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.382 10.525 2.810 1.00 0.00 H new ATOM 519 N HIS A 31 -31.955 3.855 8.096 1.00 0.00 N ATOM 520 CA HIS A 31 -32.536 2.566 8.566 1.00 0.00 C ATOM 521 C HIS A 31 -34.058 2.571 8.485 1.00 0.00 C ATOM 522 O HIS A 31 -34.691 3.569 8.764 1.00 0.00 O ATOM 523 CB HIS A 31 -32.133 2.362 10.031 1.00 0.00 C ATOM 524 CG HIS A 31 -30.609 2.390 10.149 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.905 1.445 10.573 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.718 3.400 9.840 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.671 1.749 10.565 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.458 2.981 10.111 1.00 0.00 N ATOM 0 H HIS A 31 -31.896 4.591 8.800 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.160 1.766 7.928 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.571 3.144 10.652 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.519 1.411 10.396 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.984 4.370 9.445 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.885 1.083 10.890 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.576 3.480 9.997 1.00 0.00 H new ATOM 536 N CYS A 32 -34.623 1.452 8.100 1.00 0.00 N ATOM 537 CA CYS A 32 -36.100 1.384 8.001 1.00 0.00 C ATOM 538 C CYS A 32 -36.729 1.563 9.379 1.00 0.00 C ATOM 539 O CYS A 32 -36.231 1.047 10.359 1.00 0.00 O ATOM 540 CB CYS A 32 -36.500 -0.001 7.459 1.00 0.00 C ATOM 541 SG CYS A 32 -38.220 -0.516 7.731 1.00 0.00 S ATOM 0 H CYS A 32 -34.125 0.596 7.854 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.449 2.175 7.337 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.306 -0.016 6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.846 -0.746 7.912 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.645 -1.175 6.694 1.00 0.00 H new ATOM 546 N THR A 33 -37.810 2.290 9.432 1.00 0.00 N ATOM 547 CA THR A 33 -38.474 2.503 10.743 1.00 0.00 C ATOM 548 C THR A 33 -38.963 1.178 11.319 1.00 0.00 C ATOM 549 O THR A 33 -39.154 1.050 12.512 1.00 0.00 O ATOM 550 CB THR A 33 -39.679 3.425 10.533 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.145 4.733 10.494 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.592 3.419 11.766 1.00 0.00 C ATOM 0 H THR A 33 -38.257 2.740 8.633 1.00 0.00 H new ATOM 0 HA THR A 33 -37.760 2.946 11.437 1.00 0.00 H new ATOM 0 HB THR A 33 -40.232 3.115 9.646 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.870 5.378 10.359 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.441 4.081 11.594 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.952 2.406 11.947 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.032 3.766 12.635 1.00 0.00 H new ATOM 560 N TYR A 34 -39.154 0.217 10.452 1.00 0.00 N ATOM 561 CA TYR A 34 -39.629 -1.115 10.916 1.00 0.00 C ATOM 562 C TYR A 34 -38.477 -2.111 10.989 1.00 0.00 C ATOM 563 O TYR A 34 -38.014 -2.447 12.059 1.00 0.00 O ATOM 564 CB TYR A 34 -40.672 -1.634 9.914 1.00 0.00 C ATOM 565 CG TYR A 34 -41.775 -0.587 9.744 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.541 0.573 9.031 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.017 -0.787 10.306 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.536 1.517 8.886 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.013 0.157 10.160 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.781 1.316 9.449 1.00 0.00 C ATOM 571 OH TYR A 34 -44.777 2.260 9.302 1.00 0.00 O ATOM 0 H TYR A 34 -39.001 0.299 9.447 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.060 -1.011 11.912 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.199 -1.840 8.954 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.097 -2.573 10.268 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.572 0.742 8.584 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.213 -1.690 10.865 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.340 2.421 8.328 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.982 -0.013 10.606 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.587 1.955 9.761 1.00 0.00 H new ATOM 581 N CYS A 35 -38.033 -2.567 9.848 1.00 0.00 N ATOM 582 CA CYS A 35 -36.910 -3.544 9.844 1.00 0.00 C ATOM 583 C CYS A 35 -35.664 -2.945 10.473 1.00 0.00 C ATOM 584 O CYS A 35 -35.710 -1.886 11.067 1.00 0.00 O ATOM 585 CB CYS A 35 -36.563 -3.905 8.388 1.00 0.00 C ATOM 586 SG CYS A 35 -37.910 -4.294 7.268 1.00 0.00 S ATOM 0 H CYS A 35 -38.395 -2.308 8.930 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.223 -4.420 10.412 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.006 -3.071 7.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.889 -4.761 8.409 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.796 -3.344 7.308 1.00 0.00 H new ATOM 591 N ASN A 36 -34.572 -3.651 10.326 1.00 0.00 N ATOM 592 CA ASN A 36 -33.288 -3.171 10.893 1.00 0.00 C ATOM 593 C ASN A 36 -32.291 -2.946 9.765 1.00 0.00 C ATOM 594 O ASN A 36 -31.165 -2.552 9.991 1.00 0.00 O ATOM 595 CB ASN A 36 -32.735 -4.245 11.844 1.00 0.00 C ATOM 596 CG ASN A 36 -31.757 -3.593 12.824 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.716 -3.098 12.442 1.00 0.00 O ATOM 598 ND2 ASN A 36 -32.053 -3.573 14.096 1.00 0.00 N ATOM 0 H ASN A 36 -34.520 -4.543 9.834 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.447 -2.237 11.432 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.551 -4.721 12.388 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.232 -5.027 11.276 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.411 -3.143 14.762 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.926 -3.987 14.423 1.00 0.00 H new ATOM 605 N PHE A 37 -32.737 -3.204 8.559 1.00 0.00 N ATOM 606 CA PHE A 37 -31.845 -3.017 7.392 1.00 0.00 C ATOM 607 C PHE A 37 -31.702 -1.541 7.080 1.00 0.00 C ATOM 608 O PHE A 37 -32.556 -0.751 7.429 1.00 0.00 O ATOM 609 CB PHE A 37 -32.480 -3.716 6.180 1.00 0.00 C ATOM 610 CG PHE A 37 -31.382 -4.111 5.192 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.592 -5.222 5.426 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.170 -3.365 4.048 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.606 -5.579 4.529 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.184 -3.723 3.152 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.402 -4.829 3.393 1.00 0.00 C ATOM 0 H PHE A 37 -33.677 -3.534 8.342 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.863 -3.436 7.612 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.030 -4.600 6.503 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.198 -3.052 5.698 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.748 -5.814 6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.781 -2.496 3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.994 -6.448 4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.026 -3.134 2.260 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.629 -5.108 2.692 1.00 0.00 H new ATOM 625 N SER A 38 -30.627 -1.185 6.435 1.00 0.00 N ATOM 626 CA SER A 38 -30.433 0.239 6.104 1.00 0.00 C ATOM 627 C SER A 38 -29.727 0.395 4.773 1.00 0.00 C ATOM 628 O SER A 38 -29.282 -0.571 4.184 1.00 0.00 O ATOM 629 CB SER A 38 -29.578 0.875 7.198 1.00 0.00 C ATOM 630 OG SER A 38 -29.597 2.255 6.889 1.00 0.00 O ATOM 0 H SER A 38 -29.886 -1.816 6.129 1.00 0.00 H new ATOM 0 HA SER A 38 -31.407 0.725 6.036 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.990 0.682 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.563 0.479 7.192 1.00 0.00 H new ATOM 0 HG SER A 38 -28.890 2.712 7.390 1.00 0.00 H new ATOM 636 N PHE A 39 -29.644 1.618 4.323 1.00 0.00 N ATOM 637 CA PHE A 39 -28.980 1.883 3.034 1.00 0.00 C ATOM 638 C PHE A 39 -28.034 3.073 3.144 1.00 0.00 C ATOM 639 O PHE A 39 -28.144 3.881 4.040 1.00 0.00 O ATOM 640 CB PHE A 39 -30.080 2.195 2.026 1.00 0.00 C ATOM 641 CG PHE A 39 -31.218 1.192 2.237 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.126 1.380 3.263 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.335 0.068 1.436 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.130 0.462 3.489 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.343 -0.851 1.666 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.239 -0.651 2.692 1.00 0.00 C ATOM 0 H PHE A 39 -30.011 2.441 4.801 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.389 1.020 2.728 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.441 3.214 2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.695 2.125 1.009 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.048 2.254 3.893 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.636 -0.092 0.628 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.832 0.619 4.295 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.427 -1.727 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.026 -1.368 2.870 1.00 0.00 H new ATOM 656 N LYS A 40 -27.112 3.144 2.234 1.00 0.00 N ATOM 657 CA LYS A 40 -26.142 4.264 2.256 1.00 0.00 C ATOM 658 C LYS A 40 -26.714 5.490 1.553 1.00 0.00 C ATOM 659 O LYS A 40 -26.168 6.571 1.643 1.00 0.00 O ATOM 660 CB LYS A 40 -24.880 3.773 1.526 1.00 0.00 C ATOM 661 CG LYS A 40 -23.866 4.913 1.351 1.00 0.00 C ATOM 662 CD LYS A 40 -23.547 5.515 2.717 1.00 0.00 C ATOM 663 CE LYS A 40 -22.156 6.144 2.673 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.862 6.655 1.305 1.00 0.00 N ATOM 0 H LYS A 40 -26.988 2.474 1.475 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.916 4.556 3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.424 2.959 2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.153 3.372 0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.955 4.537 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.271 5.678 0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.291 6.267 2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.587 4.744 3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.095 6.959 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.407 5.407 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.171 7.430 1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.471 5.886 0.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.739 7.006 0.870 1.00 0.00 H new ATOM 678 N THR A 41 -27.824 5.304 0.887 1.00 0.00 N ATOM 679 CA THR A 41 -28.446 6.446 0.173 1.00 0.00 C ATOM 680 C THR A 41 -29.943 6.513 0.427 1.00 0.00 C ATOM 681 O THR A 41 -30.574 5.521 0.732 1.00 0.00 O ATOM 682 CB THR A 41 -28.207 6.252 -1.322 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.133 5.261 -1.722 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.826 5.618 -1.570 1.00 0.00 C ATOM 0 H THR A 41 -28.320 4.416 0.810 1.00 0.00 H new ATOM 0 HA THR A 41 -28.001 7.374 0.533 1.00 0.00 H new ATOM 0 HB THR A 41 -28.290 7.207 -1.841 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.033 5.088 -2.681 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.673 5.487 -2.641 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.049 6.269 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.777 4.648 -1.075 1.00 0.00 H new ATOM 692 N LYS A 42 -30.479 7.693 0.291 1.00 0.00 N ATOM 693 CA LYS A 42 -31.926 7.870 0.514 1.00 0.00 C ATOM 694 C LYS A 42 -32.729 7.285 -0.638 1.00 0.00 C ATOM 695 O LYS A 42 -33.907 7.020 -0.504 1.00 0.00 O ATOM 696 CB LYS A 42 -32.218 9.373 0.609 1.00 0.00 C ATOM 697 CG LYS A 42 -33.717 9.582 0.831 1.00 0.00 C ATOM 698 CD LYS A 42 -33.930 10.853 1.658 1.00 0.00 C ATOM 699 CE LYS A 42 -33.302 12.042 0.925 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.609 11.979 -0.532 1.00 0.00 N ATOM 0 H LYS A 42 -29.971 8.539 0.034 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.211 7.355 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.652 9.814 1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.900 9.876 -0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.231 9.666 -0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.144 8.722 1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.995 11.027 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.480 10.739 2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -33.681 12.975 1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -32.222 12.040 1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -33.618 12.941 -0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -32.883 11.413 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.541 11.539 -0.672 1.00 0.00 H new ATOM 714 N GLY A 43 -32.083 7.095 -1.755 1.00 0.00 N ATOM 715 CA GLY A 43 -32.812 6.525 -2.922 1.00 0.00 C ATOM 716 C GLY A 43 -33.356 5.142 -2.563 1.00 0.00 C ATOM 717 O GLY A 43 -34.552 4.921 -2.556 1.00 0.00 O ATOM 0 H GLY A 43 -31.097 7.306 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.630 7.185 -3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.144 6.452 -3.780 1.00 0.00 H new ATOM 721 N ASN A 44 -32.461 4.242 -2.269 1.00 0.00 N ATOM 722 CA ASN A 44 -32.889 2.873 -1.906 1.00 0.00 C ATOM 723 C ASN A 44 -33.985 2.913 -0.845 1.00 0.00 C ATOM 724 O ASN A 44 -34.922 2.143 -0.889 1.00 0.00 O ATOM 725 CB ASN A 44 -31.673 2.132 -1.333 1.00 0.00 C ATOM 726 CG ASN A 44 -30.747 1.709 -2.476 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.539 1.787 -2.370 1.00 0.00 O ATOM 728 ND2 ASN A 44 -31.268 1.256 -3.583 1.00 0.00 N ATOM 0 H ASN A 44 -31.453 4.399 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.279 2.369 -2.790 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.137 2.776 -0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.999 1.256 -0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.662 0.970 -4.352 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -32.281 1.188 -3.679 1.00 0.00 H new ATOM 735 N LEU A 45 -33.843 3.811 0.091 1.00 0.00 N ATOM 736 CA LEU A 45 -34.865 3.915 1.158 1.00 0.00 C ATOM 737 C LEU A 45 -36.254 3.982 0.537 1.00 0.00 C ATOM 738 O LEU A 45 -37.091 3.138 0.789 1.00 0.00 O ATOM 739 CB LEU A 45 -34.586 5.213 1.946 1.00 0.00 C ATOM 740 CG LEU A 45 -35.295 5.200 3.326 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.821 5.060 3.145 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.744 4.050 4.193 1.00 0.00 C ATOM 0 H LEU A 45 -33.068 4.471 0.159 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.821 3.047 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.512 5.331 2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.927 6.072 1.368 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.096 6.144 3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.304 5.052 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.197 5.900 2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.042 4.128 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.248 4.049 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.921 3.099 3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.673 4.188 4.342 1.00 0.00 H new ATOM 754 N THR A 46 -36.475 4.982 -0.270 1.00 0.00 N ATOM 755 CA THR A 46 -37.803 5.114 -0.914 1.00 0.00 C ATOM 756 C THR A 46 -38.185 3.808 -1.595 1.00 0.00 C ATOM 757 O THR A 46 -39.345 3.453 -1.664 1.00 0.00 O ATOM 758 CB THR A 46 -37.717 6.219 -1.970 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.253 7.362 -1.279 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.115 6.611 -2.468 1.00 0.00 C ATOM 0 H THR A 46 -35.797 5.706 -0.508 1.00 0.00 H new ATOM 0 HA THR A 46 -38.554 5.355 -0.162 1.00 0.00 H new ATOM 0 HB THR A 46 -37.095 5.886 -2.801 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.173 8.112 -1.904 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.027 7.398 -3.217 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.601 5.741 -2.910 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.711 6.973 -1.630 1.00 0.00 H new ATOM 768 N LYS A 47 -37.196 3.116 -2.088 1.00 0.00 N ATOM 769 CA LYS A 47 -37.476 1.828 -2.771 1.00 0.00 C ATOM 770 C LYS A 47 -38.021 0.803 -1.782 1.00 0.00 C ATOM 771 O LYS A 47 -39.015 0.154 -2.043 1.00 0.00 O ATOM 772 CB LYS A 47 -36.165 1.295 -3.363 1.00 0.00 C ATOM 773 CG LYS A 47 -36.481 0.407 -4.568 1.00 0.00 C ATOM 774 CD LYS A 47 -35.222 -0.369 -4.964 1.00 0.00 C ATOM 775 CE LYS A 47 -35.572 -1.367 -6.070 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.444 -2.315 -6.292 1.00 0.00 N ATOM 0 H LYS A 47 -36.213 3.386 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.218 1.992 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.525 2.124 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.617 0.727 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.287 -0.285 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.825 1.016 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.450 0.319 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.817 -0.894 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.471 -1.920 -5.798 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.793 -0.833 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.697 -2.986 -7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.595 -1.784 -6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.252 -2.838 -5.414 1.00 0.00 H new ATOM 790 N HIS A 48 -37.360 0.674 -0.661 1.00 0.00 N ATOM 791 CA HIS A 48 -37.833 -0.306 0.349 1.00 0.00 C ATOM 792 C HIS A 48 -39.167 0.133 0.938 1.00 0.00 C ATOM 793 O HIS A 48 -39.903 -0.668 1.481 1.00 0.00 O ATOM 794 CB HIS A 48 -36.791 -0.399 1.478 1.00 0.00 C ATOM 795 CG HIS A 48 -37.336 -1.294 2.593 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.588 -2.541 2.473 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.657 -0.982 3.911 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.027 -3.029 3.569 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.091 -2.103 4.498 1.00 0.00 N ATOM 0 H HIS A 48 -36.524 1.200 -0.407 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.964 -1.276 -0.131 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.856 -0.806 1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.570 0.595 1.868 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.456 -3.076 1.615 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.571 -0.011 4.376 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.307 -4.062 3.712 1.00 0.00 H new ATOM 807 N MET A 49 -39.458 1.400 0.821 1.00 0.00 N ATOM 808 CA MET A 49 -40.740 1.905 1.368 1.00 0.00 C ATOM 809 C MET A 49 -41.831 1.835 0.309 1.00 0.00 C ATOM 810 O MET A 49 -43.005 1.851 0.618 1.00 0.00 O ATOM 811 CB MET A 49 -40.551 3.366 1.798 1.00 0.00 C ATOM 812 CG MET A 49 -39.880 3.399 3.172 1.00 0.00 C ATOM 813 SD MET A 49 -40.898 2.945 4.599 1.00 0.00 S ATOM 814 CE MET A 49 -39.758 3.513 5.885 1.00 0.00 C ATOM 0 H MET A 49 -38.866 2.099 0.373 1.00 0.00 H new ATOM 0 HA MET A 49 -41.034 1.291 2.219 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.940 3.897 1.068 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.514 3.874 1.837 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.019 2.731 3.144 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.496 4.406 3.337 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.194 3.326 6.866 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.814 2.974 5.799 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.578 4.581 5.766 1.00 0.00 H new ATOM 824 N LYS A 50 -41.420 1.760 -0.929 1.00 0.00 N ATOM 825 CA LYS A 50 -42.417 1.688 -2.022 1.00 0.00 C ATOM 826 C LYS A 50 -43.218 0.400 -1.919 1.00 0.00 C ATOM 827 O LYS A 50 -44.429 0.409 -2.017 1.00 0.00 O ATOM 828 CB LYS A 50 -41.669 1.699 -3.364 1.00 0.00 C ATOM 829 CG LYS A 50 -42.670 1.941 -4.496 1.00 0.00 C ATOM 830 CD LYS A 50 -42.120 1.335 -5.789 1.00 0.00 C ATOM 831 CE LYS A 50 -42.532 -0.137 -5.870 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.874 -0.270 -6.504 1.00 0.00 N ATOM 0 H LYS A 50 -40.444 1.746 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.096 2.537 -1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.907 2.479 -3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.154 0.750 -3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.632 1.492 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.841 3.010 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.503 1.880 -6.652 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.034 1.423 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.794 -0.696 -6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.551 -0.571 -4.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.138 -1.275 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.578 0.247 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.844 0.125 -7.465 1.00 0.00 H new ATOM 846 N SER A 51 -42.525 -0.689 -1.727 1.00 0.00 N ATOM 847 CA SER A 51 -43.232 -1.983 -1.616 1.00 0.00 C ATOM 848 C SER A 51 -44.297 -1.910 -0.536 1.00 0.00 C ATOM 849 O SER A 51 -44.193 -1.137 0.393 1.00 0.00 O ATOM 850 CB SER A 51 -42.214 -3.066 -1.235 1.00 0.00 C ATOM 851 OG SER A 51 -42.714 -4.243 -1.851 1.00 0.00 O ATOM 0 H SER A 51 -41.509 -0.733 -1.644 1.00 0.00 H new ATOM 0 HA SER A 51 -43.706 -2.217 -2.569 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.216 -2.820 -1.597 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.141 -3.182 -0.154 1.00 0.00 H new ATOM 0 HG SER A 51 -42.115 -4.994 -1.657 1.00 0.00 H new ATOM 857 N LYS A 52 -45.304 -2.716 -0.676 1.00 0.00 N ATOM 858 CA LYS A 52 -46.387 -2.707 0.332 1.00 0.00 C ATOM 859 C LYS A 52 -45.979 -3.484 1.582 1.00 0.00 C ATOM 860 O LYS A 52 -46.817 -3.896 2.359 1.00 0.00 O ATOM 861 CB LYS A 52 -47.626 -3.367 -0.295 1.00 0.00 C ATOM 862 CG LYS A 52 -48.311 -2.359 -1.243 1.00 0.00 C ATOM 863 CD LYS A 52 -48.628 -3.031 -2.587 1.00 0.00 C ATOM 864 CE LYS A 52 -47.358 -3.061 -3.447 1.00 0.00 C ATOM 865 NZ LYS A 52 -47.097 -1.718 -4.037 1.00 0.00 N ATOM 0 H LYS A 52 -45.423 -3.378 -1.442 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.597 -1.679 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.337 -4.263 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.320 -3.681 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -49.229 -1.986 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.662 -1.498 -1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.995 -4.044 -2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.418 -2.485 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.507 -3.370 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.467 -3.799 -4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.413 -1.808 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.986 -1.320 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.709 -1.087 -3.307 1.00 0.00 H new ATOM 879 N ALA A 53 -44.696 -3.668 1.755 1.00 0.00 N ATOM 880 CA ALA A 53 -44.224 -4.414 2.951 1.00 0.00 C ATOM 881 C ALA A 53 -44.906 -3.883 4.207 1.00 0.00 C ATOM 882 O ALA A 53 -45.861 -4.460 4.686 1.00 0.00 O ATOM 883 CB ALA A 53 -42.709 -4.206 3.085 1.00 0.00 C ATOM 0 H ALA A 53 -43.965 -3.337 1.126 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.462 -5.471 2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.343 -4.746 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.210 -4.580 2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.496 -3.143 3.201 1.00 0.00 H new ATOM 889 N HIS A 54 -44.401 -2.791 4.720 1.00 0.00 N ATOM 890 CA HIS A 54 -45.007 -2.209 5.938 1.00 0.00 C ATOM 891 C HIS A 54 -44.929 -0.690 5.916 1.00 0.00 C ATOM 892 O HIS A 54 -44.000 -0.104 6.438 1.00 0.00 O ATOM 893 CB HIS A 54 -44.251 -2.723 7.167 1.00 0.00 C ATOM 894 CG HIS A 54 -42.787 -3.004 6.816 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.322 -4.157 6.519 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.679 -2.158 6.824 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.056 -4.112 6.352 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.606 -2.900 6.526 1.00 0.00 N ATOM 0 H HIS A 54 -43.599 -2.284 4.345 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.055 -2.505 5.977 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.304 -1.986 7.969 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.723 -3.633 7.538 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.887 -5.001 6.427 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.685 -1.098 7.032 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.441 -4.963 6.100 1.00 0.00 H new ATOM 906 N SER A 55 -45.909 -0.080 5.306 1.00 0.00 N ATOM 907 CA SER A 55 -45.922 1.405 5.231 1.00 0.00 C ATOM 908 C SER A 55 -47.339 1.947 5.405 1.00 0.00 C ATOM 909 O SER A 55 -47.530 3.033 5.913 1.00 0.00 O ATOM 910 CB SER A 55 -45.399 1.826 3.849 1.00 0.00 C ATOM 911 OG SER A 55 -44.019 1.490 3.880 1.00 0.00 O ATOM 0 H SER A 55 -46.698 -0.546 4.858 1.00 0.00 H new ATOM 0 HA SER A 55 -45.295 1.806 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.919 1.299 3.049 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.545 2.892 3.676 1.00 0.00 H new ATOM 0 HG SER A 55 -43.499 2.268 4.172 1.00 0.00 H new