USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=23 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= -5.72! C(o=-6.9!,f=-10!) USER MOD Set 1.2: A 38 SER OG : rot -147:sc= -1.16 USER MOD Set 2.1: A 32 CYS SG : rot 143:sc= -0.26 USER MOD Set 2.2: A 35 CYS SG : rot 52:sc= 0.207 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -0.0796 X(o=-0.74,f=-0.88) USER MOD Set 2.4: A 54 HIS : no HE2:sc= -0.604 K(o=-0.74,f=-3.7) USER MOD Set 3.1: A 4 CYS SG : rot 145:sc= 0.642 USER MOD Set 3.2: A 7 CYS SG : rot -18:sc= 0.738 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -3.25! X(o=-2!,f=-1.9) USER MOD Set 3.4: A 24 HIS : no HE2:sc= -0.1 K(o=-2,f=-3.5) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.43 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 79:sc= 0.433 USER MOD Single : A 25 THR OG1 : rot -108:sc= -0.43! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0028 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.6!) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.0669 (180deg=-1.03) 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 : amide:sc= -0.0739 K(o=-0.074,f=-2.2!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00136 USER MOD Single : A 47 LYS NZ :NH3+ -148:sc= -0.235 (180deg=-1.11) 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= -0.0283 USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= -0.866 (180deg=-1.26) USER MOD Single : A 55 SER OG : rot 120:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -8.951 -1.272 -7.244 1.00 0.00 N ATOM 26 CA TYR A 2 -10.161 -0.720 -6.586 1.00 0.00 C ATOM 27 C TYR A 2 -11.374 -1.605 -6.846 1.00 0.00 C ATOM 28 O TYR A 2 -12.410 -1.129 -7.278 1.00 0.00 O ATOM 29 CB TYR A 2 -10.442 0.665 -7.167 1.00 0.00 C ATOM 30 CG TYR A 2 -9.256 1.591 -6.893 1.00 0.00 C ATOM 31 CD1 TYR A 2 -9.102 2.182 -5.656 1.00 0.00 C ATOM 32 CD2 TYR A 2 -8.333 1.859 -7.882 1.00 0.00 C ATOM 33 CE1 TYR A 2 -8.041 3.032 -5.414 1.00 0.00 C ATOM 34 CE2 TYR A 2 -7.272 2.708 -7.640 1.00 0.00 C ATOM 35 CZ TYR A 2 -7.118 3.301 -6.404 1.00 0.00 C ATOM 36 OH TYR A 2 -6.059 4.152 -6.161 1.00 0.00 O ATOM 0 HA TYR A 2 -9.983 -0.670 -5.512 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -10.617 0.591 -8.240 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -11.348 1.078 -6.724 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -9.816 1.979 -4.872 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.441 1.401 -8.854 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.933 3.490 -4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.557 2.910 -8.424 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.508 4.227 -6.968 1.00 0.00 H new ATOM 46 N ILE A 3 -11.218 -2.879 -6.581 1.00 0.00 N ATOM 47 CA ILE A 3 -12.341 -3.829 -6.799 1.00 0.00 C ATOM 48 C ILE A 3 -12.753 -4.475 -5.483 1.00 0.00 C ATOM 49 O ILE A 3 -12.008 -5.250 -4.916 1.00 0.00 O ATOM 50 CB ILE A 3 -11.863 -4.921 -7.756 1.00 0.00 C ATOM 51 CG1 ILE A 3 -11.149 -4.289 -8.944 1.00 0.00 C ATOM 52 CG2 ILE A 3 -13.089 -5.690 -8.275 1.00 0.00 C ATOM 53 CD1 ILE A 3 -10.826 -5.374 -9.972 1.00 0.00 C ATOM 0 H ILE A 3 -10.359 -3.298 -6.223 1.00 0.00 H new ATOM 0 HA ILE A 3 -13.196 -3.293 -7.212 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.180 -5.591 -7.233 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.777 -3.520 -9.394 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.233 -3.799 -8.614 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.764 -6.473 -8.960 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.619 -6.139 -7.435 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -13.754 -5.003 -8.799 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.315 -4.927 -10.825 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.182 -6.127 -9.517 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.751 -5.843 -10.309 1.00 0.00 H new ATOM 65 N CYS A 4 -13.931 -4.150 -5.011 1.00 0.00 N ATOM 66 CA CYS A 4 -14.370 -4.755 -3.730 1.00 0.00 C ATOM 67 C CYS A 4 -14.315 -6.271 -3.804 1.00 0.00 C ATOM 68 O CYS A 4 -14.997 -6.884 -4.597 1.00 0.00 O ATOM 69 CB CYS A 4 -15.809 -4.340 -3.421 1.00 0.00 C ATOM 70 SG CYS A 4 -16.618 -5.222 -2.068 1.00 0.00 S ATOM 0 H CYS A 4 -14.590 -3.507 -5.450 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.699 -4.403 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.817 -3.275 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -16.406 -4.474 -4.323 1.00 0.00 H new ATOM 0 HG CYS A 4 -17.404 -4.408 -1.428 1.00 0.00 H new ATOM 75 N GLU A 5 -13.508 -6.842 -2.967 1.00 0.00 N ATOM 76 CA GLU A 5 -13.381 -8.316 -2.959 1.00 0.00 C ATOM 77 C GLU A 5 -14.697 -9.001 -2.589 1.00 0.00 C ATOM 78 O GLU A 5 -14.873 -10.176 -2.846 1.00 0.00 O ATOM 79 CB GLU A 5 -12.316 -8.701 -1.921 1.00 0.00 C ATOM 80 CG GLU A 5 -10.927 -8.506 -2.532 1.00 0.00 C ATOM 81 CD GLU A 5 -10.678 -9.594 -3.579 1.00 0.00 C ATOM 82 OE1 GLU A 5 -10.332 -10.684 -3.155 1.00 0.00 O ATOM 83 OE2 GLU A 5 -10.851 -9.273 -4.744 1.00 0.00 O ATOM 0 H GLU A 5 -12.929 -6.351 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.103 -8.643 -3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -12.423 -8.087 -1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -12.449 -9.738 -1.613 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.854 -7.520 -2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.165 -8.553 -1.754 1.00 0.00 H new ATOM 90 N GLU A 6 -15.599 -8.265 -1.992 1.00 0.00 N ATOM 91 CA GLU A 6 -16.890 -8.879 -1.610 1.00 0.00 C ATOM 92 C GLU A 6 -17.918 -8.760 -2.733 1.00 0.00 C ATOM 93 O GLU A 6 -18.302 -9.746 -3.330 1.00 0.00 O ATOM 94 CB GLU A 6 -17.430 -8.159 -0.361 1.00 0.00 C ATOM 95 CG GLU A 6 -18.618 -8.945 0.212 1.00 0.00 C ATOM 96 CD GLU A 6 -19.881 -8.088 0.120 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.178 -7.681 -0.990 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.476 -7.889 1.166 1.00 0.00 O ATOM 0 H GLU A 6 -15.493 -7.278 -1.758 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.723 -9.937 -1.409 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.644 -8.070 0.389 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -17.741 -7.146 -0.618 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -18.754 -9.875 -0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -18.423 -9.216 1.250 1.00 0.00 H new ATOM 105 N CYS A 7 -18.349 -7.555 -3.002 1.00 0.00 N ATOM 106 CA CYS A 7 -19.354 -7.371 -4.085 1.00 0.00 C ATOM 107 C CYS A 7 -18.709 -7.506 -5.455 1.00 0.00 C ATOM 108 O CYS A 7 -19.211 -8.206 -6.313 1.00 0.00 O ATOM 109 CB CYS A 7 -19.947 -5.961 -3.991 1.00 0.00 C ATOM 110 SG CYS A 7 -20.387 -5.343 -2.372 1.00 0.00 S ATOM 0 H CYS A 7 -18.053 -6.703 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 7 -20.122 -8.134 -3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -19.230 -5.267 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -20.841 -5.932 -4.614 1.00 0.00 H new ATOM 0 HG CYS A 7 -20.480 -6.337 -1.539 1.00 0.00 H new ATOM 115 N GLY A 8 -17.606 -6.824 -5.631 1.00 0.00 N ATOM 116 CA GLY A 8 -16.896 -6.885 -6.939 1.00 0.00 C ATOM 117 C GLY A 8 -17.075 -5.562 -7.687 1.00 0.00 C ATOM 118 O GLY A 8 -16.830 -5.480 -8.875 1.00 0.00 O ATOM 0 H GLY A 8 -17.169 -6.230 -4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -15.836 -7.083 -6.779 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -17.287 -7.708 -7.538 1.00 0.00 H new ATOM 122 N ILE A 9 -17.498 -4.546 -6.973 1.00 0.00 N ATOM 123 CA ILE A 9 -17.695 -3.234 -7.628 1.00 0.00 C ATOM 124 C ILE A 9 -16.392 -2.746 -8.253 1.00 0.00 C ATOM 125 O ILE A 9 -15.374 -2.681 -7.596 1.00 0.00 O ATOM 126 CB ILE A 9 -18.175 -2.219 -6.575 1.00 0.00 C ATOM 127 CG1 ILE A 9 -18.839 -1.038 -7.270 1.00 0.00 C ATOM 128 CG2 ILE A 9 -16.971 -1.694 -5.770 1.00 0.00 C ATOM 129 CD1 ILE A 9 -20.350 -1.274 -7.325 1.00 0.00 C ATOM 0 H ILE A 9 -17.711 -4.576 -5.976 1.00 0.00 H new ATOM 0 HA ILE A 9 -18.439 -3.336 -8.418 1.00 0.00 H new ATOM 0 HB ILE A 9 -18.883 -2.712 -5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -18.622 -0.115 -6.733 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -18.440 -0.922 -8.278 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -17.316 -0.976 -5.026 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -16.477 -2.527 -5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -16.267 -1.207 -6.445 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -20.832 -0.432 -7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -20.555 -2.189 -7.881 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.740 -1.370 -6.312 1.00 0.00 H new ATOM 141 N ARG A 10 -16.448 -2.422 -9.518 1.00 0.00 N ATOM 142 CA ARG A 10 -15.225 -1.937 -10.209 1.00 0.00 C ATOM 143 C ARG A 10 -15.231 -0.418 -10.340 1.00 0.00 C ATOM 144 O ARG A 10 -15.883 0.124 -11.213 1.00 0.00 O ATOM 145 CB ARG A 10 -15.206 -2.550 -11.616 1.00 0.00 C ATOM 146 CG ARG A 10 -13.908 -2.155 -12.328 1.00 0.00 C ATOM 147 CD ARG A 10 -13.376 -3.360 -13.103 1.00 0.00 C ATOM 148 NE ARG A 10 -14.498 -3.985 -13.857 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.414 -5.236 -14.216 1.00 0.00 C ATOM 150 NH1 ARG A 10 -14.132 -6.133 -13.310 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.613 -5.548 -15.467 1.00 0.00 N ATOM 0 H ARG A 10 -17.286 -2.473 -10.098 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.348 -2.228 -9.630 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.283 -3.635 -11.552 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.067 -2.203 -12.187 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.090 -1.322 -13.007 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -13.168 -1.819 -11.602 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.589 -3.049 -13.789 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.934 -4.083 -12.418 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.327 -3.438 -14.091 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.982 -5.850 -12.342 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.062 -7.117 -13.571 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.830 -4.819 -16.146 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.551 -6.521 -15.766 1.00 0.00 H new ATOM 178 N LYS A 12 -12.919 2.682 -11.101 1.00 0.00 N ATOM 179 CA LYS A 12 -11.600 3.163 -11.568 1.00 0.00 C ATOM 180 C LYS A 12 -11.085 4.346 -10.745 1.00 0.00 C ATOM 181 O LYS A 12 -10.118 4.977 -11.124 1.00 0.00 O ATOM 182 CB LYS A 12 -11.748 3.615 -13.028 1.00 0.00 C ATOM 183 CG LYS A 12 -11.800 2.382 -13.934 1.00 0.00 C ATOM 184 CD LYS A 12 -10.378 2.012 -14.365 1.00 0.00 C ATOM 185 CE LYS A 12 -10.020 2.786 -15.636 1.00 0.00 C ATOM 186 NZ LYS A 12 -8.548 2.770 -15.861 1.00 0.00 N ATOM 0 HA LYS A 12 -10.885 2.348 -11.461 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.655 4.207 -13.148 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.911 4.253 -13.310 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.261 1.547 -13.406 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.417 2.585 -14.810 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.671 2.248 -13.570 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.307 0.939 -14.546 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.529 2.345 -16.493 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.370 3.815 -15.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.323 3.300 -16.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.068 3.212 -15.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.223 1.787 -15.962 1.00 0.00 H new ATOM 200 N LYS A 13 -11.735 4.635 -9.638 1.00 0.00 N ATOM 201 CA LYS A 13 -11.271 5.779 -8.804 1.00 0.00 C ATOM 202 C LYS A 13 -11.418 5.477 -7.291 1.00 0.00 C ATOM 203 O LYS A 13 -12.275 4.709 -6.900 1.00 0.00 O ATOM 204 CB LYS A 13 -12.150 6.989 -9.148 1.00 0.00 C ATOM 205 CG LYS A 13 -11.645 7.621 -10.447 1.00 0.00 C ATOM 206 CD LYS A 13 -12.554 8.793 -10.823 1.00 0.00 C ATOM 207 CE LYS A 13 -12.089 9.376 -12.160 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.968 10.508 -12.569 1.00 0.00 N ATOM 0 H LYS A 13 -12.551 4.135 -9.286 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.217 5.967 -9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.189 6.679 -9.260 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.120 7.718 -8.338 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.619 7.967 -10.322 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.637 6.880 -11.247 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.589 8.458 -10.898 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.522 9.558 -10.047 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.058 9.720 -12.075 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.104 8.601 -12.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.639 10.892 -13.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.946 10.169 -12.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.933 11.254 -11.845 1.00 0.00 H new ATOM 222 N PRO A 14 -10.567 6.094 -6.454 1.00 0.00 N ATOM 223 CA PRO A 14 -10.625 5.875 -5.001 1.00 0.00 C ATOM 224 C PRO A 14 -11.936 6.382 -4.409 1.00 0.00 C ATOM 225 O PRO A 14 -12.760 5.601 -3.992 1.00 0.00 O ATOM 226 CB PRO A 14 -9.462 6.711 -4.427 1.00 0.00 C ATOM 227 CG PRO A 14 -8.873 7.549 -5.594 1.00 0.00 C ATOM 228 CD PRO A 14 -9.500 7.021 -6.892 1.00 0.00 C ATOM 0 HA PRO A 14 -10.556 4.813 -4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.815 7.362 -3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.699 6.063 -3.997 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.098 8.607 -5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.787 7.456 -5.625 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.906 7.834 -7.493 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.760 6.509 -7.507 1.00 0.00 H new ATOM 236 N SER A 15 -12.090 7.691 -4.388 1.00 0.00 N ATOM 237 CA SER A 15 -13.338 8.298 -3.827 1.00 0.00 C ATOM 238 C SER A 15 -14.540 7.385 -4.026 1.00 0.00 C ATOM 239 O SER A 15 -15.317 7.167 -3.116 1.00 0.00 O ATOM 240 CB SER A 15 -13.600 9.623 -4.555 1.00 0.00 C ATOM 241 OG SER A 15 -13.721 9.251 -5.920 1.00 0.00 O ATOM 0 H SER A 15 -11.404 8.361 -4.736 1.00 0.00 H new ATOM 0 HA SER A 15 -13.200 8.453 -2.757 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.508 10.105 -4.191 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.783 10.328 -4.405 1.00 0.00 H new ATOM 0 HG SER A 15 -13.893 10.049 -6.462 1.00 0.00 H new ATOM 247 N MET A 16 -14.668 6.862 -5.210 1.00 0.00 N ATOM 248 CA MET A 16 -15.810 5.963 -5.481 1.00 0.00 C ATOM 249 C MET A 16 -15.667 4.675 -4.675 1.00 0.00 C ATOM 250 O MET A 16 -16.597 4.244 -4.023 1.00 0.00 O ATOM 251 CB MET A 16 -15.815 5.632 -6.976 1.00 0.00 C ATOM 252 CG MET A 16 -16.457 6.790 -7.742 1.00 0.00 C ATOM 253 SD MET A 16 -18.247 7.004 -7.577 1.00 0.00 S ATOM 254 CE MET A 16 -18.681 6.606 -9.289 1.00 0.00 C ATOM 0 H MET A 16 -14.035 7.019 -5.994 1.00 0.00 H new ATOM 0 HA MET A 16 -16.742 6.451 -5.195 1.00 0.00 H new ATOM 0 HB2 MET A 16 -14.797 5.467 -7.328 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.368 4.710 -7.155 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.976 7.714 -7.422 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.229 6.662 -8.800 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.761 6.677 -9.416 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.189 7.309 -9.962 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.354 5.592 -9.521 1.00 0.00 H new ATOM 264 N LEU A 17 -14.499 4.079 -4.730 1.00 0.00 N ATOM 265 CA LEU A 17 -14.291 2.823 -3.966 1.00 0.00 C ATOM 266 C LEU A 17 -14.222 3.154 -2.475 1.00 0.00 C ATOM 267 O LEU A 17 -15.008 2.660 -1.691 1.00 0.00 O ATOM 268 CB LEU A 17 -12.951 2.195 -4.411 1.00 0.00 C ATOM 269 CG LEU A 17 -12.874 0.679 -4.045 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.149 0.473 -2.552 1.00 0.00 C ATOM 271 CD2 LEU A 17 -13.887 -0.144 -4.869 1.00 0.00 C ATOM 0 H LEU A 17 -13.695 4.408 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.110 2.127 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.832 2.316 -5.488 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.125 2.726 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.867 0.334 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.091 -0.589 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.407 1.016 -1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.145 0.845 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -13.811 -1.196 -4.593 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -14.897 0.213 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.670 -0.031 -5.931 1.00 0.00 H new ATOM 283 N LYS A 18 -13.270 3.996 -2.123 1.00 0.00 N ATOM 284 CA LYS A 18 -13.103 4.399 -0.695 1.00 0.00 C ATOM 285 C LYS A 18 -14.449 4.495 0.014 1.00 0.00 C ATOM 286 O LYS A 18 -14.599 4.056 1.140 1.00 0.00 O ATOM 287 CB LYS A 18 -12.440 5.785 -0.661 1.00 0.00 C ATOM 288 CG LYS A 18 -10.986 5.662 -1.121 1.00 0.00 C ATOM 289 CD LYS A 18 -10.260 6.982 -0.848 1.00 0.00 C ATOM 290 CE LYS A 18 -8.766 6.796 -1.120 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.009 6.720 0.160 1.00 0.00 N ATOM 0 H LYS A 18 -12.604 4.418 -2.770 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.495 3.649 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.981 6.475 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.481 6.196 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.493 4.846 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.947 5.424 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.663 7.771 -1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.419 7.292 0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.606 5.886 -1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.394 7.626 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.997 6.594 -0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.148 7.599 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.353 5.914 0.720 1.00 0.00 H new ATOM 305 N LYS A 19 -15.403 5.080 -0.646 1.00 0.00 N ATOM 306 CA LYS A 19 -16.728 5.205 -0.023 1.00 0.00 C ATOM 307 C LYS A 19 -17.426 3.851 -0.015 1.00 0.00 C ATOM 308 O LYS A 19 -17.997 3.444 0.978 1.00 0.00 O ATOM 309 CB LYS A 19 -17.564 6.193 -0.851 1.00 0.00 C ATOM 310 CG LYS A 19 -18.804 6.597 -0.049 1.00 0.00 C ATOM 311 CD LYS A 19 -19.529 7.733 -0.778 1.00 0.00 C ATOM 312 CE LYS A 19 -19.944 7.257 -2.172 1.00 0.00 C ATOM 313 NZ LYS A 19 -21.169 7.976 -2.624 1.00 0.00 N ATOM 0 H LYS A 19 -15.317 5.472 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.620 5.559 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.971 7.074 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.860 5.736 -1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.470 5.742 0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.516 6.917 0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.407 8.042 -0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.878 8.603 -0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.132 7.429 -2.879 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.130 6.183 -2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.438 7.642 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.946 7.791 -1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.979 8.998 -2.658 1.00 0.00 H new ATOM 327 N HIS A 20 -17.336 3.165 -1.123 1.00 0.00 N ATOM 328 CA HIS A 20 -17.981 1.840 -1.216 1.00 0.00 C ATOM 329 C HIS A 20 -17.476 0.920 -0.120 1.00 0.00 C ATOM 330 O HIS A 20 -18.248 0.376 0.644 1.00 0.00 O ATOM 331 CB HIS A 20 -17.617 1.221 -2.571 1.00 0.00 C ATOM 332 CG HIS A 20 -18.187 -0.180 -2.645 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.147 -0.556 -3.398 1.00 0.00 N ATOM 334 CD2 HIS A 20 -17.827 -1.293 -1.924 1.00 0.00 C ATOM 335 CE1 HIS A 20 -19.414 -1.791 -3.206 1.00 0.00 C ATOM 336 NE2 HIS A 20 -18.621 -2.295 -2.292 1.00 0.00 N ATOM 0 H HIS A 20 -16.843 3.471 -1.962 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.059 1.961 -1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.014 1.832 -3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -16.534 1.193 -2.693 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -19.634 0.046 -4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.038 -1.345 -1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -20.185 -2.342 -3.724 1.00 0.00 H new ATOM 344 N ILE A 21 -16.182 0.759 -0.061 1.00 0.00 N ATOM 345 CA ILE A 21 -15.616 -0.127 0.983 1.00 0.00 C ATOM 346 C ILE A 21 -16.057 0.341 2.371 1.00 0.00 C ATOM 347 O ILE A 21 -16.279 -0.462 3.256 1.00 0.00 O ATOM 348 CB ILE A 21 -14.073 -0.114 0.868 1.00 0.00 C ATOM 349 CG1 ILE A 21 -13.432 -1.053 1.901 1.00 0.00 C ATOM 350 CG2 ILE A 21 -13.563 1.311 1.105 1.00 0.00 C ATOM 351 CD1 ILE A 21 -13.186 -2.410 1.247 1.00 0.00 C ATOM 0 H ILE A 21 -15.504 1.198 -0.684 1.00 0.00 H new ATOM 0 HA ILE A 21 -15.980 -1.144 0.840 1.00 0.00 H new ATOM 0 HB ILE A 21 -13.800 -0.458 -0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.493 -0.632 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.085 -1.164 2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -12.476 1.326 1.025 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -13.991 1.980 0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -13.858 1.642 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.731 -3.086 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -14.134 -2.827 0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.517 -2.287 0.395 1.00 0.00 H new ATOM 363 N ARG A 22 -16.200 1.630 2.533 1.00 0.00 N ATOM 364 CA ARG A 22 -16.627 2.144 3.861 1.00 0.00 C ATOM 365 C ARG A 22 -18.102 1.862 4.107 1.00 0.00 C ATOM 366 O ARG A 22 -18.563 1.928 5.222 1.00 0.00 O ATOM 367 CB ARG A 22 -16.402 3.663 3.895 1.00 0.00 C ATOM 368 CG ARG A 22 -14.926 3.945 4.190 1.00 0.00 C ATOM 369 CD ARG A 22 -14.707 5.458 4.250 1.00 0.00 C ATOM 370 NE ARG A 22 -15.070 6.054 2.935 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.191 7.349 2.830 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.902 7.990 3.717 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.597 7.960 1.841 1.00 0.00 N ATOM 0 H ARG A 22 -16.042 2.337 1.815 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.043 1.645 4.634 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.686 4.107 2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.032 4.119 4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.637 3.486 5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.297 3.505 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.315 5.895 5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.667 5.678 4.489 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.223 5.455 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.352 7.479 4.476 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.008 9.002 3.651 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.050 7.426 1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.680 8.972 1.743 1.00 0.00 H new ATOM 387 N THR A 23 -18.819 1.544 3.069 1.00 0.00 N ATOM 388 CA THR A 23 -20.260 1.263 3.264 1.00 0.00 C ATOM 389 C THR A 23 -20.470 -0.104 3.915 1.00 0.00 C ATOM 390 O THR A 23 -21.502 -0.354 4.505 1.00 0.00 O ATOM 391 CB THR A 23 -20.960 1.284 1.894 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.501 2.464 1.262 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.486 1.492 2.035 1.00 0.00 C ATOM 0 H THR A 23 -18.476 1.468 2.112 1.00 0.00 H new ATOM 0 HA THR A 23 -20.680 2.025 3.921 1.00 0.00 H new ATOM 0 HB THR A 23 -20.757 0.350 1.370 1.00 0.00 H new ATOM 0 HG1 THR A 23 -19.603 2.313 0.899 1.00 0.00 H new ATOM 0 HG21 THR A 23 -22.945 1.501 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 23 -22.911 0.680 2.625 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.679 2.442 2.533 1.00 0.00 H new ATOM 401 N HIS A 24 -19.491 -0.970 3.802 1.00 0.00 N ATOM 402 CA HIS A 24 -19.652 -2.314 4.421 1.00 0.00 C ATOM 403 C HIS A 24 -19.526 -2.203 5.933 1.00 0.00 C ATOM 404 O HIS A 24 -19.505 -3.195 6.634 1.00 0.00 O ATOM 405 CB HIS A 24 -18.535 -3.242 3.913 1.00 0.00 C ATOM 406 CG HIS A 24 -18.887 -3.771 2.520 1.00 0.00 C ATOM 407 ND1 HIS A 24 -19.793 -4.641 2.255 1.00 0.00 N ATOM 408 CD2 HIS A 24 -18.326 -3.455 1.299 1.00 0.00 C ATOM 409 CE1 HIS A 24 -19.834 -4.882 0.995 1.00 0.00 C ATOM 410 NE2 HIS A 24 -18.942 -4.170 0.365 1.00 0.00 N ATOM 0 H HIS A 24 -18.608 -0.806 3.318 1.00 0.00 H new ATOM 0 HA HIS A 24 -20.632 -2.712 4.156 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -17.589 -2.701 3.877 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -18.400 -4.074 4.604 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -20.397 -5.080 2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -17.526 -2.749 1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -20.512 -5.577 0.523 1.00 0.00 H new ATOM 418 N THR A 25 -19.446 -0.989 6.408 1.00 0.00 N ATOM 419 CA THR A 25 -19.320 -0.778 7.858 1.00 0.00 C ATOM 420 C THR A 25 -20.692 -0.615 8.489 1.00 0.00 C ATOM 421 O THR A 25 -21.478 -1.539 8.541 1.00 0.00 O ATOM 422 CB THR A 25 -18.530 0.516 8.059 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.267 1.503 7.385 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.187 0.463 7.318 1.00 0.00 C ATOM 0 H THR A 25 -19.463 -0.139 5.844 1.00 0.00 H new ATOM 0 HA THR A 25 -18.823 -1.631 8.320 1.00 0.00 H new ATOM 0 HB THR A 25 -18.368 0.689 9.123 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.789 1.770 6.572 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.646 1.396 7.478 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.595 -0.370 7.697 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.365 0.325 6.251 1.00 0.00 H new ATOM 432 N ASP A 26 -20.944 0.565 8.956 1.00 0.00 N ATOM 433 CA ASP A 26 -22.246 0.848 9.589 1.00 0.00 C ATOM 434 C ASP A 26 -22.591 2.295 9.339 1.00 0.00 C ATOM 435 O ASP A 26 -23.268 2.936 10.119 1.00 0.00 O ATOM 436 CB ASP A 26 -22.127 0.606 11.101 1.00 0.00 C ATOM 437 CG ASP A 26 -22.135 -0.900 11.374 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.219 -1.455 11.314 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.056 -1.410 11.626 1.00 0.00 O ATOM 0 H ASP A 26 -20.297 1.353 8.925 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.021 0.202 9.176 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.208 1.051 11.481 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.954 1.087 11.624 1.00 0.00 H new ATOM 444 N VAL A 27 -22.106 2.775 8.235 1.00 0.00 N ATOM 445 CA VAL A 27 -22.362 4.183 7.861 1.00 0.00 C ATOM 446 C VAL A 27 -23.630 4.319 7.011 1.00 0.00 C ATOM 447 O VAL A 27 -23.636 4.983 5.998 1.00 0.00 O ATOM 448 CB VAL A 27 -21.139 4.678 7.070 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.911 3.768 5.856 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.376 6.118 6.600 1.00 0.00 C ATOM 0 H VAL A 27 -21.539 2.247 7.572 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.517 4.779 8.760 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.258 4.651 7.712 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.044 4.119 5.296 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.735 2.747 6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.792 3.791 5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.508 6.466 6.040 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.258 6.151 5.960 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.531 6.762 7.465 1.00 0.00 H new ATOM 460 N ARG A 28 -24.680 3.683 7.457 1.00 0.00 N ATOM 461 CA ARG A 28 -25.979 3.739 6.721 1.00 0.00 C ATOM 462 C ARG A 28 -27.058 4.414 7.606 1.00 0.00 C ATOM 463 O ARG A 28 -27.824 3.735 8.255 1.00 0.00 O ATOM 464 CB ARG A 28 -26.420 2.292 6.453 1.00 0.00 C ATOM 465 CG ARG A 28 -25.586 1.704 5.312 1.00 0.00 C ATOM 466 CD ARG A 28 -25.562 0.180 5.441 1.00 0.00 C ATOM 467 NE ARG A 28 -25.226 -0.411 4.116 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.811 -1.648 4.050 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.739 -2.348 5.149 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.481 -2.140 2.887 1.00 0.00 N ATOM 0 H ARG A 28 -24.694 3.121 8.308 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.861 4.305 5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.297 1.691 7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.479 2.266 6.194 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.009 1.993 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.571 2.100 5.346 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.827 -0.124 6.186 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.531 -0.185 5.782 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.319 0.146 3.266 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.004 -1.928 6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.417 -3.315 5.117 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -24.549 -1.561 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.155 -3.104 2.815 1.00 0.00 H new ATOM 484 N PRO A 29 -27.101 5.748 7.616 1.00 0.00 N ATOM 485 CA PRO A 29 -28.090 6.476 8.431 1.00 0.00 C ATOM 486 C PRO A 29 -29.535 6.206 8.007 1.00 0.00 C ATOM 487 O PRO A 29 -30.456 6.507 8.739 1.00 0.00 O ATOM 488 CB PRO A 29 -27.764 7.968 8.211 1.00 0.00 C ATOM 489 CG PRO A 29 -26.547 8.046 7.247 1.00 0.00 C ATOM 490 CD PRO A 29 -26.189 6.609 6.837 1.00 0.00 C ATOM 0 HA PRO A 29 -28.023 6.159 9.472 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.622 8.489 7.787 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.533 8.453 9.159 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.791 8.645 6.370 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.700 8.527 7.737 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.325 6.459 5.766 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.146 6.383 7.061 1.00 0.00 H new ATOM 498 N TYR A 30 -29.716 5.652 6.846 1.00 0.00 N ATOM 499 CA TYR A 30 -31.106 5.373 6.395 1.00 0.00 C ATOM 500 C TYR A 30 -31.575 4.007 6.895 1.00 0.00 C ATOM 501 O TYR A 30 -31.450 3.019 6.205 1.00 0.00 O ATOM 502 CB TYR A 30 -31.132 5.384 4.859 1.00 0.00 C ATOM 503 CG TYR A 30 -30.728 6.775 4.359 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.546 7.863 4.582 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.541 6.959 3.679 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.184 9.116 4.133 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.179 8.213 3.231 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.997 9.301 3.454 1.00 0.00 C ATOM 509 OH TYR A 30 -29.635 10.555 3.005 1.00 0.00 O ATOM 0 H TYR A 30 -28.976 5.383 6.197 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.772 6.136 6.798 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.449 4.631 4.466 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.129 5.130 4.498 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.478 7.733 5.113 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.891 6.116 3.496 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.835 9.959 4.314 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.247 8.344 2.701 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.769 10.502 2.549 1.00 0.00 H new ATOM 519 N HIS A 31 -32.110 3.984 8.094 1.00 0.00 N ATOM 520 CA HIS A 31 -32.598 2.694 8.666 1.00 0.00 C ATOM 521 C HIS A 31 -34.118 2.600 8.594 1.00 0.00 C ATOM 522 O HIS A 31 -34.814 3.496 9.029 1.00 0.00 O ATOM 523 CB HIS A 31 -32.190 2.634 10.148 1.00 0.00 C ATOM 524 CG HIS A 31 -30.687 2.880 10.283 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.806 1.989 10.245 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.000 4.063 10.483 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.645 2.480 10.400 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.672 3.801 10.560 1.00 0.00 N ATOM 0 H HIS A 31 -32.228 4.799 8.696 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.163 1.875 8.094 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.742 3.382 10.717 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.447 1.661 10.566 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.450 5.041 10.565 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.739 1.892 10.402 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.896 4.447 10.703 1.00 0.00 H new ATOM 536 N CYS A 32 -34.617 1.516 8.048 1.00 0.00 N ATOM 537 CA CYS A 32 -36.090 1.378 7.957 1.00 0.00 C ATOM 538 C CYS A 32 -36.711 1.564 9.338 1.00 0.00 C ATOM 539 O CYS A 32 -36.115 1.213 10.337 1.00 0.00 O ATOM 540 CB CYS A 32 -36.441 -0.035 7.448 1.00 0.00 C ATOM 541 SG CYS A 32 -38.127 -0.608 7.786 1.00 0.00 S ATOM 0 H CYS A 32 -34.074 0.739 7.671 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.476 2.133 7.272 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.279 -0.062 6.370 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.742 -0.743 7.893 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.562 -1.298 6.774 1.00 0.00 H new ATOM 546 N THR A 33 -37.895 2.113 9.378 1.00 0.00 N ATOM 547 CA THR A 33 -38.549 2.319 10.695 1.00 0.00 C ATOM 548 C THR A 33 -39.155 1.017 11.218 1.00 0.00 C ATOM 549 O THR A 33 -39.938 1.024 12.147 1.00 0.00 O ATOM 550 CB THR A 33 -39.659 3.360 10.531 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.135 4.331 9.648 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.894 4.118 11.845 1.00 0.00 C ATOM 0 H THR A 33 -38.429 2.423 8.566 1.00 0.00 H new ATOM 0 HA THR A 33 -37.801 2.660 11.411 1.00 0.00 H new ATOM 0 HB THR A 33 -40.577 2.873 10.202 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.803 5.032 9.498 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.687 4.852 11.705 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.186 3.414 12.624 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.976 4.627 12.141 1.00 0.00 H new ATOM 560 N TYR A 34 -38.779 -0.077 10.605 1.00 0.00 N ATOM 561 CA TYR A 34 -39.316 -1.396 11.047 1.00 0.00 C ATOM 562 C TYR A 34 -38.211 -2.448 11.033 1.00 0.00 C ATOM 563 O TYR A 34 -37.819 -2.958 12.064 1.00 0.00 O ATOM 564 CB TYR A 34 -40.422 -1.843 10.072 1.00 0.00 C ATOM 565 CG TYR A 34 -41.513 -0.769 9.983 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.325 0.364 9.218 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.714 -0.933 10.645 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.320 1.314 9.114 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.708 0.019 10.541 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.518 1.149 9.775 1.00 0.00 C ATOM 571 OH TYR A 34 -44.512 2.101 9.671 1.00 0.00 O ATOM 0 H TYR A 34 -38.127 -0.112 9.822 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.711 -1.294 12.058 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.996 -2.022 9.085 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.855 -2.785 10.408 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.391 0.508 8.696 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.877 -1.813 11.249 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.159 2.194 8.510 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.642 -0.123 11.064 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.288 1.823 10.201 1.00 0.00 H new ATOM 581 N CYS A 35 -37.731 -2.749 9.858 1.00 0.00 N ATOM 582 CA CYS A 35 -36.651 -3.763 9.737 1.00 0.00 C ATOM 583 C CYS A 35 -35.340 -3.245 10.310 1.00 0.00 C ATOM 584 O CYS A 35 -35.253 -2.116 10.752 1.00 0.00 O ATOM 585 CB CYS A 35 -36.423 -4.056 8.247 1.00 0.00 C ATOM 586 SG CYS A 35 -37.864 -4.391 7.231 1.00 0.00 S ATOM 0 H CYS A 35 -38.041 -2.336 8.978 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.955 -4.654 10.286 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.899 -3.204 7.814 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.754 -4.913 8.173 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.740 -3.444 7.394 1.00 0.00 H new ATOM 591 N ASN A 36 -34.344 -4.091 10.284 1.00 0.00 N ATOM 592 CA ASN A 36 -33.018 -3.692 10.813 1.00 0.00 C ATOM 593 C ASN A 36 -32.062 -3.430 9.658 1.00 0.00 C ATOM 594 O ASN A 36 -30.871 -3.279 9.850 1.00 0.00 O ATOM 595 CB ASN A 36 -32.465 -4.848 11.661 1.00 0.00 C ATOM 596 CG ASN A 36 -31.251 -4.359 12.452 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.140 -4.344 11.959 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.417 -3.951 13.680 1.00 0.00 N ATOM 0 H ASN A 36 -34.397 -5.041 9.918 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.117 -2.788 11.413 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.233 -5.215 12.342 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.183 -5.683 11.019 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.617 -3.622 14.221 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.347 -3.961 14.099 1.00 0.00 H new ATOM 605 N PHE A 37 -32.609 -3.381 8.471 1.00 0.00 N ATOM 606 CA PHE A 37 -31.767 -3.130 7.283 1.00 0.00 C ATOM 607 C PHE A 37 -31.580 -1.638 7.075 1.00 0.00 C ATOM 608 O PHE A 37 -32.498 -0.868 7.286 1.00 0.00 O ATOM 609 CB PHE A 37 -32.485 -3.720 6.061 1.00 0.00 C ATOM 610 CG PHE A 37 -31.450 -4.178 5.035 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.621 -5.255 5.302 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.333 -3.525 3.823 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.693 -5.669 4.369 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.403 -3.942 2.892 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.584 -5.012 3.165 1.00 0.00 C ATOM 0 H PHE A 37 -33.604 -3.505 8.281 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.788 -3.589 7.421 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.110 -4.560 6.363 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.146 -2.974 5.619 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.702 -5.774 6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.973 -2.683 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.051 -6.510 4.584 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.319 -3.426 1.947 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.856 -5.336 2.436 1.00 0.00 H new ATOM 625 N SER A 38 -30.394 -1.253 6.669 1.00 0.00 N ATOM 626 CA SER A 38 -30.134 0.187 6.444 1.00 0.00 C ATOM 627 C SER A 38 -29.442 0.415 5.116 1.00 0.00 C ATOM 628 O SER A 38 -28.729 -0.440 4.627 1.00 0.00 O ATOM 629 CB SER A 38 -29.227 0.693 7.571 1.00 0.00 C ATOM 630 OG SER A 38 -29.375 2.104 7.529 1.00 0.00 O ATOM 0 H SER A 38 -29.606 -1.875 6.487 1.00 0.00 H new ATOM 0 HA SER A 38 -31.084 0.722 6.432 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.529 0.289 8.537 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.190 0.396 7.412 1.00 0.00 H new ATOM 0 HG SER A 38 -28.533 2.529 7.793 1.00 0.00 H new ATOM 636 N PHE A 39 -29.670 1.576 4.558 1.00 0.00 N ATOM 637 CA PHE A 39 -29.050 1.912 3.256 1.00 0.00 C ATOM 638 C PHE A 39 -28.137 3.125 3.385 1.00 0.00 C ATOM 639 O PHE A 39 -28.234 3.886 4.326 1.00 0.00 O ATOM 640 CB PHE A 39 -30.179 2.237 2.277 1.00 0.00 C ATOM 641 CG PHE A 39 -31.308 1.218 2.470 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.251 1.400 3.466 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.401 0.106 1.653 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.270 0.486 3.640 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.423 -0.807 1.829 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.355 -0.616 2.823 1.00 0.00 C ATOM 0 H PHE A 39 -30.263 2.305 4.956 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.450 1.071 2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.549 3.248 2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.811 2.203 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.189 2.263 4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.671 -0.050 0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.002 0.637 4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.490 -1.672 1.185 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.152 -1.331 2.961 1.00 0.00 H new ATOM 656 N LYS A 40 -27.260 3.271 2.439 1.00 0.00 N ATOM 657 CA LYS A 40 -26.323 4.418 2.471 1.00 0.00 C ATOM 658 C LYS A 40 -26.907 5.617 1.737 1.00 0.00 C ATOM 659 O LYS A 40 -26.434 6.726 1.886 1.00 0.00 O ATOM 660 CB LYS A 40 -25.037 3.961 1.761 1.00 0.00 C ATOM 661 CG LYS A 40 -24.053 5.133 1.590 1.00 0.00 C ATOM 662 CD LYS A 40 -23.747 5.742 2.955 1.00 0.00 C ATOM 663 CE LYS A 40 -22.446 6.543 2.867 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.337 7.216 1.542 1.00 0.00 N ATOM 0 H LYS A 40 -27.152 2.643 1.643 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.131 4.721 3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.563 3.165 2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.285 3.545 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.133 4.784 1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.481 5.888 0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.566 6.389 3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.655 4.956 3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.415 7.287 3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.593 5.881 3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.671 8.012 1.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.992 6.536 0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.272 7.571 1.255 1.00 0.00 H new ATOM 678 N THR A 41 -27.936 5.372 0.969 1.00 0.00 N ATOM 679 CA THR A 41 -28.571 6.481 0.212 1.00 0.00 C ATOM 680 C THR A 41 -30.078 6.502 0.408 1.00 0.00 C ATOM 681 O THR A 41 -30.680 5.510 0.765 1.00 0.00 O ATOM 682 CB THR A 41 -28.271 6.260 -1.266 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.186 5.268 -1.689 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.885 5.611 -1.441 1.00 0.00 C ATOM 0 H THR A 41 -28.360 4.454 0.836 1.00 0.00 H new ATOM 0 HA THR A 41 -28.174 7.431 0.570 1.00 0.00 H new ATOM 0 HB THR A 41 -28.325 7.206 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.046 5.079 -2.640 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.685 5.460 -2.502 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.122 6.264 -1.018 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.866 4.650 -0.927 1.00 0.00 H new ATOM 692 N LYS A 42 -30.659 7.645 0.169 1.00 0.00 N ATOM 693 CA LYS A 42 -32.118 7.770 0.330 1.00 0.00 C ATOM 694 C LYS A 42 -32.847 7.107 -0.830 1.00 0.00 C ATOM 695 O LYS A 42 -34.040 6.886 -0.772 1.00 0.00 O ATOM 696 CB LYS A 42 -32.478 9.262 0.352 1.00 0.00 C ATOM 697 CG LYS A 42 -33.999 9.410 0.402 1.00 0.00 C ATOM 698 CD LYS A 42 -34.351 10.803 0.928 1.00 0.00 C ATOM 699 CE LYS A 42 -35.759 11.175 0.459 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.417 12.077 1.445 1.00 0.00 N ATOM 0 H LYS A 42 -30.179 8.493 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.418 7.281 1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.025 9.745 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.081 9.758 -0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.423 9.265 -0.591 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.430 8.645 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.301 10.817 2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.629 11.535 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.707 11.666 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.356 10.272 0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.372 12.319 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.484 11.596 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.856 12.946 1.549 1.00 0.00 H new ATOM 714 N GLY A 43 -32.118 6.801 -1.868 1.00 0.00 N ATOM 715 CA GLY A 43 -32.762 6.150 -3.042 1.00 0.00 C ATOM 716 C GLY A 43 -33.303 4.775 -2.646 1.00 0.00 C ATOM 717 O GLY A 43 -34.499 4.546 -2.657 1.00 0.00 O ATOM 0 H GLY A 43 -31.116 6.971 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.573 6.775 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.040 6.046 -3.852 1.00 0.00 H new ATOM 721 N ASN A 44 -32.411 3.890 -2.305 1.00 0.00 N ATOM 722 CA ASN A 44 -32.847 2.534 -1.907 1.00 0.00 C ATOM 723 C ASN A 44 -33.942 2.605 -0.850 1.00 0.00 C ATOM 724 O ASN A 44 -34.717 1.683 -0.695 1.00 0.00 O ATOM 725 CB ASN A 44 -31.638 1.794 -1.326 1.00 0.00 C ATOM 726 CG ASN A 44 -30.745 1.309 -2.470 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.099 1.396 -3.630 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.580 0.793 -2.190 1.00 0.00 N ATOM 0 H ASN A 44 -31.404 4.050 -2.286 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.243 2.013 -2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.076 2.454 -0.665 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.970 0.948 -0.724 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.973 0.466 -2.942 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.276 0.717 -1.219 1.00 0.00 H new ATOM 735 N LEU A 45 -33.984 3.694 -0.135 1.00 0.00 N ATOM 736 CA LEU A 45 -35.023 3.831 0.909 1.00 0.00 C ATOM 737 C LEU A 45 -36.394 3.866 0.250 1.00 0.00 C ATOM 738 O LEU A 45 -37.244 3.044 0.526 1.00 0.00 O ATOM 739 CB LEU A 45 -34.779 5.161 1.649 1.00 0.00 C ATOM 740 CG LEU A 45 -35.453 5.150 3.040 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.967 4.907 2.891 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.814 4.057 3.924 1.00 0.00 C ATOM 0 H LEU A 45 -33.348 4.486 -0.230 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.980 2.993 1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.708 5.328 1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.171 5.988 1.057 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.303 6.118 3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.433 4.901 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.405 5.701 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.135 3.946 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.293 4.054 4.903 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.947 3.083 3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.750 4.260 4.042 1.00 0.00 H new ATOM 754 N THR A 46 -36.578 4.814 -0.626 1.00 0.00 N ATOM 755 CA THR A 46 -37.882 4.919 -1.315 1.00 0.00 C ATOM 756 C THR A 46 -38.261 3.578 -1.923 1.00 0.00 C ATOM 757 O THR A 46 -39.424 3.240 -2.012 1.00 0.00 O ATOM 758 CB THR A 46 -37.751 5.950 -2.437 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.297 7.133 -1.807 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.130 6.319 -3.002 1.00 0.00 C ATOM 0 H THR A 46 -35.884 5.513 -0.889 1.00 0.00 H new ATOM 0 HA THR A 46 -38.650 5.217 -0.601 1.00 0.00 H new ATOM 0 HB THR A 46 -37.107 5.559 -3.225 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.190 7.840 -2.477 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.012 7.054 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.611 5.426 -3.400 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.747 6.740 -2.209 1.00 0.00 H new ATOM 768 N LYS A 47 -37.267 2.837 -2.333 1.00 0.00 N ATOM 769 CA LYS A 47 -37.550 1.512 -2.939 1.00 0.00 C ATOM 770 C LYS A 47 -38.085 0.538 -1.891 1.00 0.00 C ATOM 771 O LYS A 47 -39.054 -0.156 -2.127 1.00 0.00 O ATOM 772 CB LYS A 47 -36.245 0.949 -3.518 1.00 0.00 C ATOM 773 CG LYS A 47 -36.525 -0.419 -4.143 1.00 0.00 C ATOM 774 CD LYS A 47 -35.384 -0.776 -5.098 1.00 0.00 C ATOM 775 CE LYS A 47 -35.349 -2.293 -5.293 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.044 -2.978 -4.006 1.00 0.00 N ATOM 0 H LYS A 47 -36.281 3.092 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.301 1.634 -3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.842 1.630 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.494 0.858 -2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.615 -1.177 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.473 -0.400 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.526 -0.277 -6.057 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.433 -0.427 -4.695 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.309 -2.638 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.596 -2.553 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.508 -3.849 -4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.478 -2.348 -3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.932 -3.216 -3.520 1.00 0.00 H new ATOM 790 N HIS A 48 -37.444 0.501 -0.752 1.00 0.00 N ATOM 791 CA HIS A 48 -37.913 -0.425 0.310 1.00 0.00 C ATOM 792 C HIS A 48 -39.257 0.028 0.866 1.00 0.00 C ATOM 793 O HIS A 48 -39.978 -0.747 1.461 1.00 0.00 O ATOM 794 CB HIS A 48 -36.881 -0.437 1.452 1.00 0.00 C ATOM 795 CG HIS A 48 -37.399 -1.330 2.583 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.691 -2.566 2.458 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.660 -1.026 3.919 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.103 -3.057 3.563 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.104 -2.145 4.508 1.00 0.00 N ATOM 0 H HIS A 48 -36.627 1.065 -0.517 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.026 -1.421 -0.117 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.922 -0.807 1.089 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.713 0.576 1.819 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.606 -3.093 1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.528 -0.064 4.392 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.409 -4.083 3.701 1.00 0.00 H new ATOM 807 N MET A 49 -39.569 1.280 0.662 1.00 0.00 N ATOM 808 CA MET A 49 -40.862 1.804 1.171 1.00 0.00 C ATOM 809 C MET A 49 -41.930 1.756 0.085 1.00 0.00 C ATOM 810 O MET A 49 -43.102 1.613 0.370 1.00 0.00 O ATOM 811 CB MET A 49 -40.660 3.263 1.603 1.00 0.00 C ATOM 812 CG MET A 49 -40.021 3.289 2.993 1.00 0.00 C ATOM 813 SD MET A 49 -41.052 2.781 4.391 1.00 0.00 S ATOM 814 CE MET A 49 -40.346 3.908 5.618 1.00 0.00 C ATOM 0 H MET A 49 -38.986 1.956 0.168 1.00 0.00 H new ATOM 0 HA MET A 49 -41.189 1.190 2.010 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.024 3.783 0.887 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.616 3.786 1.619 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.141 2.646 2.972 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.670 4.303 3.184 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.845 3.762 6.576 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.281 3.704 5.729 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.486 4.938 5.289 1.00 0.00 H new ATOM 824 N LYS A 50 -41.507 1.876 -1.145 1.00 0.00 N ATOM 825 CA LYS A 50 -42.488 1.839 -2.257 1.00 0.00 C ATOM 826 C LYS A 50 -43.352 0.589 -2.162 1.00 0.00 C ATOM 827 O LYS A 50 -44.551 0.643 -2.349 1.00 0.00 O ATOM 828 CB LYS A 50 -41.720 1.810 -3.586 1.00 0.00 C ATOM 829 CG LYS A 50 -42.719 1.908 -4.741 1.00 0.00 C ATOM 830 CD LYS A 50 -41.953 2.049 -6.059 1.00 0.00 C ATOM 831 CE LYS A 50 -42.934 2.429 -7.172 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.201 2.726 -8.434 1.00 0.00 N ATOM 0 H LYS A 50 -40.533 1.997 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.129 2.719 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.012 2.637 -3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.141 0.890 -3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.351 1.020 -4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.378 2.764 -4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.179 2.811 -5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.451 1.113 -6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.639 1.614 -7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.517 3.299 -6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.881 2.982 -9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.546 3.518 -8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.664 1.886 -8.730 1.00 0.00 H new ATOM 846 N SER A 51 -42.723 -0.517 -1.874 1.00 0.00 N ATOM 847 CA SER A 51 -43.488 -1.781 -1.763 1.00 0.00 C ATOM 848 C SER A 51 -44.505 -1.695 -0.631 1.00 0.00 C ATOM 849 O SER A 51 -44.324 -0.953 0.314 1.00 0.00 O ATOM 850 CB SER A 51 -42.500 -2.915 -1.455 1.00 0.00 C ATOM 851 OG SER A 51 -43.304 -4.085 -1.459 1.00 0.00 O ATOM 0 H SER A 51 -41.719 -0.596 -1.712 1.00 0.00 H new ATOM 0 HA SER A 51 -44.018 -1.965 -2.697 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.711 -2.971 -2.205 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.013 -2.769 -0.491 1.00 0.00 H new ATOM 0 HG SER A 51 -42.744 -4.867 -1.270 1.00 0.00 H new ATOM 857 N LYS A 52 -45.557 -2.456 -0.746 1.00 0.00 N ATOM 858 CA LYS A 52 -46.592 -2.429 0.316 1.00 0.00 C ATOM 859 C LYS A 52 -46.116 -3.175 1.559 1.00 0.00 C ATOM 860 O LYS A 52 -46.910 -3.685 2.322 1.00 0.00 O ATOM 861 CB LYS A 52 -47.857 -3.116 -0.221 1.00 0.00 C ATOM 862 CG LYS A 52 -47.510 -4.540 -0.658 1.00 0.00 C ATOM 863 CD LYS A 52 -48.735 -5.174 -1.320 1.00 0.00 C ATOM 864 CE LYS A 52 -48.608 -5.044 -2.839 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.457 -3.615 -3.231 1.00 0.00 N ATOM 0 H LYS A 52 -45.742 -3.090 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.794 -1.393 0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.628 -3.137 0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.262 -2.553 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.672 -4.526 -1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.199 -5.132 0.203 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.813 -6.224 -1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.645 -4.683 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.748 -5.615 -3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.489 -5.468 -3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.491 -3.534 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.229 -3.057 -2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -47.545 -3.255 -2.886 1.00 0.00 H new ATOM 879 N ALA A 53 -44.822 -3.225 1.737 1.00 0.00 N ATOM 880 CA ALA A 53 -44.279 -3.933 2.923 1.00 0.00 C ATOM 881 C ALA A 53 -44.923 -3.414 4.203 1.00 0.00 C ATOM 882 O ALA A 53 -45.957 -3.898 4.618 1.00 0.00 O ATOM 883 CB ALA A 53 -42.767 -3.676 2.990 1.00 0.00 C ATOM 0 H ALA A 53 -44.127 -2.809 1.117 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.491 -4.998 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.349 -4.189 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.294 -4.051 2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.584 -2.605 3.079 1.00 0.00 H new ATOM 889 N HIS A 54 -44.298 -2.438 4.806 1.00 0.00 N ATOM 890 CA HIS A 54 -44.862 -1.879 6.057 1.00 0.00 C ATOM 891 C HIS A 54 -44.588 -0.383 6.168 1.00 0.00 C ATOM 892 O HIS A 54 -43.627 0.029 6.780 1.00 0.00 O ATOM 893 CB HIS A 54 -44.206 -2.591 7.245 1.00 0.00 C ATOM 894 CG HIS A 54 -42.751 -2.940 6.910 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.326 -4.116 6.643 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.616 -2.132 6.880 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.062 -4.117 6.460 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.571 -2.914 6.593 1.00 0.00 N ATOM 0 H HIS A 54 -43.429 -2.010 4.486 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.941 -2.031 6.053 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.241 -1.952 8.127 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.760 -3.498 7.487 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.918 -4.944 6.584 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.586 -1.067 7.057 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.478 -4.995 6.227 1.00 0.00 H new ATOM 906 N SER A 55 -45.443 0.401 5.575 1.00 0.00 N ATOM 907 CA SER A 55 -45.246 1.871 5.637 1.00 0.00 C ATOM 908 C SER A 55 -46.586 2.597 5.661 1.00 0.00 C ATOM 909 O SER A 55 -46.982 3.207 4.688 1.00 0.00 O ATOM 910 CB SER A 55 -44.468 2.308 4.388 1.00 0.00 C ATOM 911 OG SER A 55 -44.055 3.634 4.682 1.00 0.00 O ATOM 0 H SER A 55 -46.263 0.089 5.054 1.00 0.00 H new ATOM 0 HA SER A 55 -44.699 2.119 6.547 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.614 1.657 4.203 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.094 2.274 3.496 1.00 0.00 H new ATOM 0 HG SER A 55 -43.076 3.683 4.664 1.00 0.00 H new