USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 434 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 23 THR OG1 : rot -69:sc= 0.822 USER MOD Set 1.2: A 46 ASN : amide:sc= 0.474 K(o=1.3,f=0.4) USER MOD Set 2.1: A 21 HIS :FLIP no HD1:sc= 0.404 F(o=-0.86,f=0.85) USER MOD Set 2.2: A 35 GLN :FLIP amide:sc= 0.445 F(o=-0.78,f=0.85) USER MOD Single : A 1 LEU N :NH3+ 153:sc= 0.00109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0118 F(o=-2.3,f=-0.012) USER MOD Single : A 6 HIS : no HD1:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.11 K(o=1.1,f=-4.8!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.921 K(o=0.92,f=-8.6!) USER MOD Single : A 25 MET CE :methyl -150:sc= -0.104 (180deg=-0.514) USER MOD Single : A 29 ASN : amide:sc= -0.157 K(o=-0.16,f=-0.71) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0539) USER MOD Single : A 38 SER OG : rot 170:sc= 0 USER MOD Single : A 39 SER OG : rot 60:sc= 0.442 USER MOD Single : A 40 SER OG : rot 46:sc= 0.219 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -19:sc= 0.969 USER MOD Single : A 47 ASN : amide:sc= -0.908 K(o=-0.91,f=-7.8!) USER MOD Single : A 48 LYS NZ :NH3+ -175:sc= 2.4 (180deg=2.34) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -3.85! C(o=-3.8!,f=-15!) USER MOD Single : A 57 LYS NZ :NH3+ -171:sc=-0.000558 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.973 14.528 1.954 1.00 0.00 N ATOM 2 CA LEU A 1 4.101 13.229 2.600 1.00 0.00 C ATOM 3 C LEU A 1 5.295 12.478 2.124 1.00 0.00 C ATOM 4 O LEU A 1 5.597 12.440 0.929 1.00 0.00 O ATOM 5 CB LEU A 1 2.864 12.355 2.409 1.00 0.00 C ATOM 6 CG LEU A 1 1.688 12.635 3.320 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.541 11.731 2.963 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.089 12.406 4.759 1.00 0.00 C ATOM 0 H1 LEU A 1 2.972 14.810 1.938 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.524 15.234 2.483 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.332 14.468 0.980 1.00 0.00 H new ATOM 0 HA LEU A 1 4.216 13.450 3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.528 12.461 1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.158 11.314 2.543 1.00 0.00 H new ATOM 0 HG LEU A 1 1.379 13.673 3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.303 11.937 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.246 11.909 1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.847 10.691 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.239 12.609 5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.406 11.371 4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.912 13.073 5.018 1.00 0.00 H new ATOM 22 N LYS A 2 6.005 11.929 3.055 1.00 0.00 N ATOM 23 CA LYS A 2 7.060 11.036 2.758 1.00 0.00 C ATOM 24 C LYS A 2 6.624 9.638 3.199 1.00 0.00 C ATOM 25 O LYS A 2 6.339 9.412 4.379 1.00 0.00 O ATOM 26 CB LYS A 2 8.380 11.507 3.404 1.00 0.00 C ATOM 27 CG LYS A 2 8.329 11.685 4.922 1.00 0.00 C ATOM 28 CD LYS A 2 9.602 12.311 5.470 1.00 0.00 C ATOM 29 CE LYS A 2 10.835 11.469 5.185 1.00 0.00 C ATOM 30 NZ LYS A 2 12.050 12.075 5.752 1.00 0.00 N ATOM 0 H LYS A 2 5.862 12.094 4.051 1.00 0.00 H new ATOM 0 HA LYS A 2 7.265 11.009 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.162 10.787 3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.670 12.455 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.476 12.311 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.170 10.716 5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.733 13.301 5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.501 12.449 6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.698 10.471 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.955 11.352 4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.871 11.473 5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.194 13.018 5.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.945 12.163 6.783 1.00 0.00 H new ATOM 44 N CYS A 3 6.526 8.730 2.270 1.00 0.00 N ATOM 45 CA CYS A 3 6.041 7.397 2.558 1.00 0.00 C ATOM 46 C CYS A 3 6.861 6.347 1.828 1.00 0.00 C ATOM 47 O CYS A 3 7.623 6.667 0.902 1.00 0.00 O ATOM 48 CB CYS A 3 4.541 7.275 2.258 1.00 0.00 C ATOM 49 SG CYS A 3 3.489 8.312 3.334 1.00 0.00 S ATOM 0 H CYS A 3 6.777 8.885 1.294 1.00 0.00 H new ATOM 0 HA CYS A 3 6.166 7.214 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.364 7.550 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.241 6.233 2.368 1.00 0.00 H new ATOM 54 N PHE A 4 6.727 5.105 2.247 1.00 0.00 N ATOM 55 CA PHE A 4 7.526 4.011 1.729 1.00 0.00 C ATOM 56 C PHE A 4 6.967 3.516 0.404 1.00 0.00 C ATOM 57 O PHE A 4 6.287 2.496 0.338 1.00 0.00 O ATOM 58 CB PHE A 4 7.602 2.857 2.742 1.00 0.00 C ATOM 59 CG PHE A 4 8.131 3.258 4.095 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.483 3.247 4.351 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.268 3.650 5.102 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.971 3.623 5.583 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.745 4.029 6.335 1.00 0.00 C ATOM 64 CZ PHE A 4 9.098 4.018 6.579 1.00 0.00 C ATOM 0 H PHE A 4 6.056 4.824 2.962 1.00 0.00 H new ATOM 0 HA PHE A 4 8.536 4.385 1.561 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.607 2.430 2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.238 2.071 2.334 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.170 2.940 3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.204 3.659 4.917 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.035 3.609 5.770 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.058 4.335 7.110 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.477 4.317 7.545 1.00 0.00 H new ATOM 74 N GLN A 5 7.197 4.286 -0.626 1.00 0.00 N ATOM 75 CA GLN A 5 6.734 3.955 -1.957 1.00 0.00 C ATOM 76 C GLN A 5 7.668 2.943 -2.603 1.00 0.00 C ATOM 77 O GLN A 5 7.239 2.010 -3.255 1.00 0.00 O ATOM 78 CB GLN A 5 6.663 5.220 -2.806 1.00 0.00 C ATOM 79 CG GLN A 5 6.208 4.997 -4.237 1.00 0.00 C ATOM 80 CD GLN A 5 6.211 6.258 -5.073 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.123 7.164 -4.802 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.404 6.407 -5.975 1.00 0.00 N flip ATOM 0 H GLN A 5 7.712 5.165 -0.571 1.00 0.00 H new ATOM 0 HA GLN A 5 5.739 3.515 -1.888 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.982 5.925 -2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.647 5.688 -2.821 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.858 4.258 -4.706 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.202 4.578 -4.229 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.708 5.685 -6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.425 7.254 -6.544 1.00 0.00 H new ATOM 91 N HIS A 6 8.946 3.133 -2.400 1.00 0.00 N ATOM 92 CA HIS A 6 9.956 2.263 -2.998 1.00 0.00 C ATOM 93 C HIS A 6 10.548 1.355 -1.937 1.00 0.00 C ATOM 94 O HIS A 6 11.640 0.831 -2.084 1.00 0.00 O ATOM 95 CB HIS A 6 11.059 3.103 -3.681 1.00 0.00 C ATOM 96 CG HIS A 6 10.562 3.960 -4.819 1.00 0.00 C ATOM 97 ND1 HIS A 6 10.959 5.262 -5.046 1.00 0.00 N ATOM 98 CD2 HIS A 6 9.692 3.662 -5.816 1.00 0.00 C ATOM 99 CE1 HIS A 6 10.331 5.706 -6.139 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.548 4.772 -6.652 1.00 0.00 N ATOM 0 H HIS A 6 9.325 3.884 -1.823 1.00 0.00 H new ATOM 0 HA HIS A 6 9.484 1.645 -3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.527 3.744 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.832 2.432 -4.056 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.189 2.715 -5.944 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.448 6.698 -6.550 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.962 4.846 -7.484 1.00 0.00 H new ATOM 108 N GLY A 7 9.821 1.202 -0.851 1.00 0.00 N ATOM 109 CA GLY A 7 10.293 0.425 0.279 1.00 0.00 C ATOM 110 C GLY A 7 10.984 1.329 1.253 1.00 0.00 C ATOM 111 O GLY A 7 10.856 1.188 2.462 1.00 0.00 O ATOM 0 H GLY A 7 8.894 1.608 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.456 -0.077 0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.978 -0.352 -0.061 1.00 0.00 H new ATOM 115 N LYS A 8 11.718 2.259 0.707 1.00 0.00 N ATOM 116 CA LYS A 8 12.343 3.305 1.456 1.00 0.00 C ATOM 117 C LYS A 8 11.370 4.478 1.490 1.00 0.00 C ATOM 118 O LYS A 8 10.539 4.635 0.559 1.00 0.00 O ATOM 119 CB LYS A 8 13.681 3.720 0.792 1.00 0.00 C ATOM 120 CG LYS A 8 13.535 4.214 -0.644 1.00 0.00 C ATOM 121 CD LYS A 8 14.857 4.666 -1.249 1.00 0.00 C ATOM 122 CE LYS A 8 14.637 5.202 -2.659 1.00 0.00 C ATOM 123 NZ LYS A 8 15.886 5.634 -3.316 1.00 0.00 N ATOM 0 H LYS A 8 11.900 2.308 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 8 12.574 2.972 2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.143 4.505 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.361 2.868 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.114 3.417 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.827 5.043 -0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.305 5.439 -0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.557 3.831 -1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.163 4.430 -3.265 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.946 6.044 -2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.672 5.988 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.328 6.391 -2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.539 4.828 -3.384 1.00 0.00 H new ATOM 137 N VAL A 9 11.420 5.262 2.536 1.00 0.00 N ATOM 138 CA VAL A 9 10.545 6.398 2.656 1.00 0.00 C ATOM 139 C VAL A 9 10.998 7.543 1.742 1.00 0.00 C ATOM 140 O VAL A 9 12.072 8.129 1.921 1.00 0.00 O ATOM 141 CB VAL A 9 10.322 6.846 4.138 1.00 0.00 C ATOM 142 CG1 VAL A 9 11.607 7.078 4.881 1.00 0.00 C ATOM 143 CG2 VAL A 9 9.460 8.073 4.205 1.00 0.00 C ATOM 0 H VAL A 9 12.060 5.133 3.319 1.00 0.00 H new ATOM 0 HA VAL A 9 9.561 6.083 2.309 1.00 0.00 H new ATOM 0 HB VAL A 9 9.811 6.019 4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.386 7.387 5.903 1.00 0.00 H new ATOM 0 HG12 VAL A 9 12.189 6.156 4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 9 12.180 7.860 4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.321 8.363 5.246 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.942 8.886 3.663 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.490 7.861 3.754 1.00 0.00 H new ATOM 153 N VAL A 10 10.182 7.811 0.750 1.00 0.00 N ATOM 154 CA VAL A 10 10.459 8.788 -0.280 1.00 0.00 C ATOM 155 C VAL A 10 9.407 9.869 -0.266 1.00 0.00 C ATOM 156 O VAL A 10 8.275 9.641 0.190 1.00 0.00 O ATOM 157 CB VAL A 10 10.520 8.153 -1.694 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.601 7.112 -1.767 1.00 0.00 C ATOM 159 CG2 VAL A 10 9.191 7.546 -2.092 1.00 0.00 C ATOM 0 H VAL A 10 9.283 7.344 0.633 1.00 0.00 H new ATOM 0 HA VAL A 10 11.439 9.213 -0.061 1.00 0.00 H new ATOM 0 HB VAL A 10 10.751 8.954 -2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.624 6.681 -2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.565 7.572 -1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.400 6.327 -1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.273 7.111 -3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.918 6.769 -1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.424 8.320 -2.096 1.00 0.00 H new ATOM 169 N THR A 11 9.772 11.030 -0.707 1.00 0.00 N ATOM 170 CA THR A 11 8.867 12.132 -0.736 1.00 0.00 C ATOM 171 C THR A 11 7.916 12.016 -1.945 1.00 0.00 C ATOM 172 O THR A 11 8.352 12.040 -3.099 1.00 0.00 O ATOM 173 CB THR A 11 9.649 13.442 -0.823 1.00 0.00 C ATOM 174 OG1 THR A 11 10.712 13.416 0.153 1.00 0.00 O ATOM 175 CG2 THR A 11 8.736 14.618 -0.526 1.00 0.00 C ATOM 0 H THR A 11 10.707 11.240 -1.057 1.00 0.00 H new ATOM 0 HA THR A 11 8.276 12.121 0.180 1.00 0.00 H new ATOM 0 HB THR A 11 10.057 13.551 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.221 14.252 0.104 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.305 15.546 -0.591 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.923 14.639 -1.251 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.324 14.515 0.478 1.00 0.00 H new ATOM 183 N CYS A 12 6.647 11.869 -1.669 1.00 0.00 N ATOM 184 CA CYS A 12 5.625 11.804 -2.686 1.00 0.00 C ATOM 185 C CYS A 12 5.301 13.225 -3.147 1.00 0.00 C ATOM 186 O CYS A 12 5.634 14.190 -2.438 1.00 0.00 O ATOM 187 CB CYS A 12 4.427 11.045 -2.114 1.00 0.00 C ATOM 188 SG CYS A 12 4.906 9.339 -1.614 1.00 0.00 S ATOM 0 H CYS A 12 6.287 11.790 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 12 5.952 11.259 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.029 11.582 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.631 11.000 -2.858 1.00 0.00 H new ATOM 193 N HIS A 13 4.740 13.386 -4.338 1.00 0.00 N ATOM 194 CA HIS A 13 4.510 14.728 -4.898 1.00 0.00 C ATOM 195 C HIS A 13 3.479 15.498 -4.062 1.00 0.00 C ATOM 196 O HIS A 13 2.729 14.900 -3.297 1.00 0.00 O ATOM 197 CB HIS A 13 4.066 14.642 -6.375 1.00 0.00 C ATOM 198 CG HIS A 13 4.337 15.895 -7.165 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.372 16.767 -7.638 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.522 16.406 -7.571 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.988 17.751 -8.293 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.298 17.578 -8.282 1.00 0.00 N ATOM 0 H HIS A 13 4.436 12.618 -4.936 1.00 0.00 H new ATOM 0 HA HIS A 13 5.453 15.274 -4.862 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.579 13.806 -6.851 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.999 14.424 -6.412 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.365 16.673 -7.508 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.490 15.971 -7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.484 18.579 -8.769 1.00 0.00 H new ATOM 210 N ARG A 14 3.433 16.806 -4.230 1.00 0.00 N ATOM 211 CA ARG A 14 2.522 17.687 -3.466 1.00 0.00 C ATOM 212 C ARG A 14 1.040 17.403 -3.742 1.00 0.00 C ATOM 213 O ARG A 14 0.170 17.887 -3.036 1.00 0.00 O ATOM 214 CB ARG A 14 2.837 19.164 -3.723 1.00 0.00 C ATOM 215 CG ARG A 14 2.774 19.576 -5.186 1.00 0.00 C ATOM 216 CD ARG A 14 3.141 21.039 -5.368 1.00 0.00 C ATOM 217 NE ARG A 14 2.256 21.936 -4.611 1.00 0.00 N ATOM 218 CZ ARG A 14 2.591 23.168 -4.186 1.00 0.00 C ATOM 219 NH1 ARG A 14 3.815 23.651 -4.399 1.00 0.00 N ATOM 220 NH2 ARG A 14 1.702 23.908 -3.546 1.00 0.00 N ATOM 0 H ARG A 14 4.021 17.304 -4.898 1.00 0.00 H new ATOM 0 HA ARG A 14 2.698 17.463 -2.414 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.136 19.776 -3.156 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.834 19.382 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.453 18.954 -5.770 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.770 19.401 -5.572 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.171 21.195 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.093 21.294 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 14 1.318 21.600 -4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.508 23.085 -4.889 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.058 24.586 -4.073 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.764 23.545 -3.375 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.954 24.842 -3.223 1.00 0.00 H new ATOM 234 N ASP A 15 0.768 16.624 -4.769 1.00 0.00 N ATOM 235 CA ASP A 15 -0.600 16.225 -5.103 1.00 0.00 C ATOM 236 C ASP A 15 -1.027 15.101 -4.198 1.00 0.00 C ATOM 237 O ASP A 15 -2.210 14.859 -3.988 1.00 0.00 O ATOM 238 CB ASP A 15 -0.684 15.723 -6.551 1.00 0.00 C ATOM 239 CG ASP A 15 -0.406 16.777 -7.581 1.00 0.00 C ATOM 240 OD1 ASP A 15 0.766 17.106 -7.810 1.00 0.00 O ATOM 241 OD2 ASP A 15 -1.357 17.288 -8.193 1.00 0.00 O ATOM 0 H ASP A 15 1.478 16.247 -5.397 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.246 17.094 -4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.025 14.906 -6.683 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.679 15.313 -6.725 1.00 0.00 H new ATOM 246 N MET A 16 -0.050 14.434 -3.653 1.00 0.00 N ATOM 247 CA MET A 16 -0.246 13.251 -2.874 1.00 0.00 C ATOM 248 C MET A 16 -0.525 13.544 -1.431 1.00 0.00 C ATOM 249 O MET A 16 0.362 13.873 -0.654 1.00 0.00 O ATOM 250 CB MET A 16 0.920 12.311 -3.117 1.00 0.00 C ATOM 251 CG MET A 16 0.714 11.664 -4.436 1.00 0.00 C ATOM 252 SD MET A 16 2.112 10.841 -5.122 1.00 0.00 S ATOM 253 CE MET A 16 1.345 10.466 -6.683 1.00 0.00 C ATOM 0 H MET A 16 0.929 14.707 -3.742 1.00 0.00 H new ATOM 0 HA MET A 16 -1.153 12.742 -3.199 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.862 12.859 -3.104 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.977 11.561 -2.328 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.097 10.942 -4.341 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.382 12.424 -5.143 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.051 9.928 -7.316 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.463 9.847 -6.516 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.050 11.393 -7.175 1.00 0.00 H new ATOM 263 N LYS A 17 -1.785 13.455 -1.106 1.00 0.00 N ATOM 264 CA LYS A 17 -2.290 13.746 0.213 1.00 0.00 C ATOM 265 C LYS A 17 -2.371 12.496 1.042 1.00 0.00 C ATOM 266 O LYS A 17 -2.445 12.556 2.272 1.00 0.00 O ATOM 267 CB LYS A 17 -3.676 14.342 0.085 1.00 0.00 C ATOM 268 CG LYS A 17 -3.703 15.665 -0.645 1.00 0.00 C ATOM 269 CD LYS A 17 -5.113 16.068 -1.014 1.00 0.00 C ATOM 270 CE LYS A 17 -6.023 16.193 0.198 1.00 0.00 C ATOM 271 NZ LYS A 17 -7.393 16.561 -0.197 1.00 0.00 N ATOM 0 H LYS A 17 -2.510 13.171 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.613 14.446 0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.319 13.635 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.097 14.478 1.081 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.256 16.436 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.096 15.596 -1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.088 17.020 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.529 15.331 -1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.040 15.248 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.624 16.945 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.990 16.639 0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.377 17.474 -0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.781 15.830 -0.827 1.00 0.00 H new ATOM 285 N PHE A 18 -2.355 11.366 0.375 1.00 0.00 N ATOM 286 CA PHE A 18 -2.501 10.099 1.032 1.00 0.00 C ATOM 287 C PHE A 18 -1.430 9.151 0.552 1.00 0.00 C ATOM 288 O PHE A 18 -0.960 9.255 -0.582 1.00 0.00 O ATOM 289 CB PHE A 18 -3.868 9.474 0.692 1.00 0.00 C ATOM 290 CG PHE A 18 -5.072 10.325 1.004 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.685 10.255 2.242 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.597 11.185 0.045 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.797 11.025 2.521 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.704 11.958 0.320 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.307 11.877 1.559 1.00 0.00 C ATOM 0 H PHE A 18 -2.240 11.304 -0.637 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.420 10.262 2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.882 9.233 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.961 8.533 1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.290 9.592 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.131 11.248 -0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.268 10.962 3.491 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.099 12.625 -0.432 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.177 12.479 1.777 1.00 0.00 H new ATOM 305 N CYS A 19 -1.061 8.261 1.388 1.00 0.00 N ATOM 306 CA CYS A 19 -0.178 7.198 1.051 1.00 0.00 C ATOM 307 C CYS A 19 -1.017 5.944 1.137 1.00 0.00 C ATOM 308 O CYS A 19 -1.852 5.824 2.049 1.00 0.00 O ATOM 309 CB CYS A 19 0.991 7.146 2.038 1.00 0.00 C ATOM 310 SG CYS A 19 1.886 8.729 2.176 1.00 0.00 S ATOM 0 H CYS A 19 -1.371 8.245 2.360 1.00 0.00 H new ATOM 0 HA CYS A 19 0.258 7.321 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.616 6.861 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.688 6.368 1.725 1.00 0.00 H new ATOM 315 N TYR A 20 -0.873 5.042 0.216 1.00 0.00 N ATOM 316 CA TYR A 20 -1.729 3.896 0.231 1.00 0.00 C ATOM 317 C TYR A 20 -0.974 2.621 0.451 1.00 0.00 C ATOM 318 O TYR A 20 0.198 2.482 0.061 1.00 0.00 O ATOM 319 CB TYR A 20 -2.632 3.799 -1.024 1.00 0.00 C ATOM 320 CG TYR A 20 -1.919 3.588 -2.350 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.633 2.307 -2.818 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.557 4.659 -3.132 1.00 0.00 C ATOM 323 CE1 TYR A 20 -1.000 2.111 -4.025 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.926 4.481 -4.341 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.647 3.206 -4.785 1.00 0.00 C ATOM 326 OH TYR A 20 -0.017 3.027 -5.987 1.00 0.00 O ATOM 0 H TYR A 20 -0.188 5.073 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.389 4.039 1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.334 2.978 -0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.221 4.713 -1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.913 1.451 -2.222 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.772 5.661 -2.790 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.783 1.112 -4.372 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.650 5.336 -4.940 1.00 0.00 H new ATOM 0 HH TYR A 20 0.161 3.900 -6.396 1.00 0.00 H new ATOM 336 N HIS A 21 -1.639 1.725 1.095 1.00 0.00 N ATOM 337 CA HIS A 21 -1.168 0.415 1.340 1.00 0.00 C ATOM 338 C HIS A 21 -2.207 -0.536 0.796 1.00 0.00 C ATOM 339 O HIS A 21 -3.262 -0.731 1.401 1.00 0.00 O ATOM 340 CB HIS A 21 -0.956 0.197 2.860 1.00 0.00 C ATOM 341 CG HIS A 21 -0.629 -1.219 3.253 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.319 -2.052 2.785 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 -1.303 -1.924 4.230 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 0.238 -3.268 3.462 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 -0.760 -3.134 4.323 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.567 1.898 1.481 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.207 0.245 0.854 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.150 0.849 3.198 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.858 0.507 3.387 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.130 -1.555 4.818 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.860 -4.139 3.315 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -1.070 -3.860 4.969 1.00 0.00 H new ATOM 353 N ASN A 22 -1.942 -1.081 -0.344 1.00 0.00 N ATOM 354 CA ASN A 22 -2.853 -1.996 -0.941 1.00 0.00 C ATOM 355 C ASN A 22 -2.311 -3.371 -0.718 1.00 0.00 C ATOM 356 O ASN A 22 -1.132 -3.627 -0.958 1.00 0.00 O ATOM 357 CB ASN A 22 -3.026 -1.701 -2.436 1.00 0.00 C ATOM 358 CG ASN A 22 -4.195 -2.445 -3.081 1.00 0.00 C ATOM 359 OD1 ASN A 22 -4.579 -3.531 -2.675 1.00 0.00 O ATOM 360 ND2 ASN A 22 -4.769 -1.846 -4.075 1.00 0.00 N ATOM 0 H ASN A 22 -1.094 -0.906 -0.884 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.841 -1.902 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.171 -0.629 -2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.107 -1.966 -2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.565 -2.281 -4.542 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.425 -0.939 -4.391 1.00 0.00 H new ATOM 367 N THR A 23 -3.135 -4.235 -0.232 1.00 0.00 N ATOM 368 CA THR A 23 -2.730 -5.579 0.076 1.00 0.00 C ATOM 369 C THR A 23 -2.768 -6.466 -1.178 1.00 0.00 C ATOM 370 O THR A 23 -2.227 -7.589 -1.202 1.00 0.00 O ATOM 371 CB THR A 23 -3.614 -6.145 1.208 1.00 0.00 C ATOM 372 OG1 THR A 23 -5.007 -6.002 0.856 1.00 0.00 O ATOM 373 CG2 THR A 23 -3.360 -5.380 2.498 1.00 0.00 C ATOM 0 H THR A 23 -4.115 -4.036 -0.033 1.00 0.00 H new ATOM 0 HA THR A 23 -1.697 -5.569 0.425 1.00 0.00 H new ATOM 0 HB THR A 23 -3.369 -7.198 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.253 -5.054 0.874 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.988 -5.786 3.291 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.311 -5.478 2.779 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.599 -4.327 2.349 1.00 0.00 H new ATOM 381 N GLY A 24 -3.367 -5.935 -2.218 1.00 0.00 N ATOM 382 CA GLY A 24 -3.484 -6.628 -3.463 1.00 0.00 C ATOM 383 C GLY A 24 -4.659 -7.546 -3.424 1.00 0.00 C ATOM 384 O GLY A 24 -5.736 -7.154 -2.999 1.00 0.00 O ATOM 0 H GLY A 24 -3.786 -5.005 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.597 -5.913 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.574 -7.195 -3.660 1.00 0.00 H new ATOM 388 N MET A 25 -4.474 -8.735 -3.863 1.00 0.00 N ATOM 389 CA MET A 25 -5.481 -9.746 -3.758 1.00 0.00 C ATOM 390 C MET A 25 -4.879 -10.816 -2.899 1.00 0.00 C ATOM 391 O MET A 25 -3.646 -10.959 -2.908 1.00 0.00 O ATOM 392 CB MET A 25 -5.834 -10.319 -5.134 1.00 0.00 C ATOM 393 CG MET A 25 -6.350 -9.303 -6.138 1.00 0.00 C ATOM 394 SD MET A 25 -7.883 -8.481 -5.626 1.00 0.00 S ATOM 395 CE MET A 25 -9.008 -9.881 -5.510 1.00 0.00 C ATOM 0 H MET A 25 -3.613 -9.046 -4.312 1.00 0.00 H new ATOM 0 HA MET A 25 -6.403 -9.344 -3.338 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.948 -10.800 -5.549 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.588 -11.096 -5.005 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.582 -8.548 -6.304 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.518 -9.802 -7.092 1.00 0.00 H new ATOM 0 HE1 MET A 25 -10.023 -9.552 -5.735 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.709 -10.648 -6.224 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.975 -10.292 -4.501 1.00 0.00 H new ATOM 405 N PRO A 26 -5.666 -11.541 -2.104 1.00 0.00 N ATOM 406 CA PRO A 26 -5.117 -12.593 -1.269 1.00 0.00 C ATOM 407 C PRO A 26 -4.536 -13.725 -2.117 1.00 0.00 C ATOM 408 O PRO A 26 -5.259 -14.496 -2.745 1.00 0.00 O ATOM 409 CB PRO A 26 -6.315 -13.082 -0.437 1.00 0.00 C ATOM 410 CG PRO A 26 -7.524 -12.626 -1.190 1.00 0.00 C ATOM 411 CD PRO A 26 -7.121 -11.385 -1.933 1.00 0.00 C ATOM 0 HA PRO A 26 -4.295 -12.241 -0.646 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.304 -14.167 -0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.295 -12.661 0.568 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.865 -13.398 -1.880 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.350 -12.420 -0.509 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.632 -11.309 -2.893 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.364 -10.484 -1.370 1.00 0.00 H new ATOM 419 N PHE A 27 -3.239 -13.748 -2.185 1.00 0.00 N ATOM 420 CA PHE A 27 -2.500 -14.757 -2.874 1.00 0.00 C ATOM 421 C PHE A 27 -1.387 -15.223 -1.997 1.00 0.00 C ATOM 422 O PHE A 27 -0.800 -14.425 -1.255 1.00 0.00 O ATOM 423 CB PHE A 27 -1.926 -14.265 -4.207 1.00 0.00 C ATOM 424 CG PHE A 27 -2.924 -14.068 -5.322 1.00 0.00 C ATOM 425 CD1 PHE A 27 -3.680 -15.132 -5.791 1.00 0.00 C ATOM 426 CD2 PHE A 27 -3.081 -12.836 -5.919 1.00 0.00 C ATOM 427 CE1 PHE A 27 -4.572 -14.965 -6.827 1.00 0.00 C ATOM 428 CE2 PHE A 27 -3.968 -12.664 -6.962 1.00 0.00 C ATOM 429 CZ PHE A 27 -4.714 -13.729 -7.417 1.00 0.00 C ATOM 0 H PHE A 27 -2.649 -13.041 -1.747 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.187 -15.572 -3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.414 -13.319 -4.033 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.173 -14.978 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.568 -16.106 -5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.503 -11.995 -5.566 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.159 -15.802 -7.176 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.078 -11.693 -7.422 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.408 -13.595 -8.234 1.00 0.00 H new ATOM 439 N ARG A 28 -1.098 -16.477 -2.059 1.00 0.00 N ATOM 440 CA ARG A 28 -0.011 -17.033 -1.314 1.00 0.00 C ATOM 441 C ARG A 28 1.177 -17.173 -2.235 1.00 0.00 C ATOM 442 O ARG A 28 0.987 -17.312 -3.454 1.00 0.00 O ATOM 443 CB ARG A 28 -0.388 -18.389 -0.729 1.00 0.00 C ATOM 444 CG ARG A 28 -1.514 -18.335 0.286 1.00 0.00 C ATOM 445 CD ARG A 28 -1.814 -19.709 0.853 1.00 0.00 C ATOM 446 NE ARG A 28 -0.652 -20.286 1.536 1.00 0.00 N ATOM 447 CZ ARG A 28 -0.566 -21.530 2.014 1.00 0.00 C ATOM 448 NH1 ARG A 28 -1.584 -22.381 1.906 1.00 0.00 N ATOM 449 NH2 ARG A 28 0.548 -21.916 2.597 1.00 0.00 N ATOM 0 H ARG A 28 -1.608 -17.152 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 28 0.234 -16.372 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.678 -19.055 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.492 -18.826 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.244 -17.657 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.410 -17.930 -0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.648 -19.639 1.552 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.128 -20.373 0.048 1.00 0.00 H new ATOM 0 HE ARG A 28 0.163 -19.684 1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.449 -22.087 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.499 -23.327 2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.332 -21.268 2.679 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.628 -22.863 2.967 1.00 0.00 H new ATOM 463 N ASN A 29 2.382 -17.066 -1.672 1.00 0.00 N ATOM 464 CA ASN A 29 3.668 -17.222 -2.402 1.00 0.00 C ATOM 465 C ASN A 29 3.904 -16.023 -3.338 1.00 0.00 C ATOM 466 O ASN A 29 4.802 -16.023 -4.182 1.00 0.00 O ATOM 467 CB ASN A 29 3.703 -18.564 -3.185 1.00 0.00 C ATOM 468 CG ASN A 29 5.073 -18.935 -3.742 1.00 0.00 C ATOM 469 OD1 ASN A 29 6.110 -18.609 -3.164 1.00 0.00 O ATOM 470 ND2 ASN A 29 5.092 -19.613 -4.858 1.00 0.00 N ATOM 0 H ASN A 29 2.507 -16.865 -0.680 1.00 0.00 H new ATOM 0 HA ASN A 29 4.478 -17.246 -1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.364 -19.363 -2.526 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.993 -18.508 -4.010 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.982 -19.887 -5.273 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.216 -19.869 -5.314 1.00 0.00 H new ATOM 477 N LEU A 30 3.122 -14.986 -3.147 1.00 0.00 N ATOM 478 CA LEU A 30 3.225 -13.804 -3.954 1.00 0.00 C ATOM 479 C LEU A 30 3.550 -12.615 -3.080 1.00 0.00 C ATOM 480 O LEU A 30 2.700 -12.142 -2.315 1.00 0.00 O ATOM 481 CB LEU A 30 1.928 -13.540 -4.718 1.00 0.00 C ATOM 482 CG LEU A 30 1.952 -12.327 -5.650 1.00 0.00 C ATOM 483 CD1 LEU A 30 2.917 -12.543 -6.808 1.00 0.00 C ATOM 484 CD2 LEU A 30 0.562 -11.998 -6.149 1.00 0.00 C ATOM 0 H LEU A 30 2.400 -14.943 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 30 4.024 -13.958 -4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.686 -14.425 -5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.122 -13.407 -3.997 1.00 0.00 H new ATOM 0 HG LEU A 30 2.310 -11.472 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.913 -11.665 -7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.923 -12.703 -6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.607 -13.416 -7.382 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.608 -11.132 -6.809 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.161 -12.851 -6.696 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.085 -11.774 -5.301 1.00 0.00 H new ATOM 496 N LYS A 31 4.762 -12.154 -3.164 1.00 0.00 N ATOM 497 CA LYS A 31 5.185 -11.016 -2.405 1.00 0.00 C ATOM 498 C LYS A 31 5.293 -9.817 -3.344 1.00 0.00 C ATOM 499 O LYS A 31 6.323 -9.626 -4.011 1.00 0.00 O ATOM 500 CB LYS A 31 6.546 -11.291 -1.732 1.00 0.00 C ATOM 501 CG LYS A 31 6.975 -10.268 -0.678 1.00 0.00 C ATOM 502 CD LYS A 31 6.130 -10.382 0.589 1.00 0.00 C ATOM 503 CE LYS A 31 6.552 -9.371 1.655 1.00 0.00 C ATOM 504 NZ LYS A 31 6.318 -7.972 1.235 1.00 0.00 N ATOM 0 H LYS A 31 5.485 -12.556 -3.760 1.00 0.00 H new ATOM 0 HA LYS A 31 4.457 -10.808 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.509 -12.275 -1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.313 -11.334 -2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.026 -10.418 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.884 -9.262 -1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.080 -10.228 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.217 -11.391 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.002 -9.567 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.610 -9.507 1.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.508 -7.333 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.951 -7.736 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.329 -7.861 0.931 1.00 0.00 H new ATOM 518 N LEU A 32 4.206 -9.099 -3.496 1.00 0.00 N ATOM 519 CA LEU A 32 4.184 -7.882 -4.278 1.00 0.00 C ATOM 520 C LEU A 32 3.729 -6.744 -3.415 1.00 0.00 C ATOM 521 O LEU A 32 2.732 -6.863 -2.705 1.00 0.00 O ATOM 522 CB LEU A 32 3.279 -7.995 -5.510 1.00 0.00 C ATOM 523 CG LEU A 32 3.758 -8.895 -6.641 1.00 0.00 C ATOM 524 CD1 LEU A 32 2.751 -8.878 -7.772 1.00 0.00 C ATOM 525 CD2 LEU A 32 5.118 -8.445 -7.144 1.00 0.00 C ATOM 0 H LEU A 32 3.307 -9.342 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 32 5.197 -7.703 -4.638 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.304 -8.354 -5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.131 -6.994 -5.914 1.00 0.00 H new ATOM 0 HG LEU A 32 3.853 -9.912 -6.261 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.099 -9.524 -8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.789 -9.238 -7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.640 -7.860 -8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.442 -9.101 -7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.049 -7.422 -7.513 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.840 -8.489 -6.329 1.00 0.00 H new ATOM 537 N ILE A 33 4.461 -5.680 -3.431 1.00 0.00 N ATOM 538 CA ILE A 33 4.130 -4.522 -2.654 1.00 0.00 C ATOM 539 C ILE A 33 3.359 -3.505 -3.464 1.00 0.00 C ATOM 540 O ILE A 33 3.740 -3.151 -4.590 1.00 0.00 O ATOM 541 CB ILE A 33 5.394 -3.891 -1.973 1.00 0.00 C ATOM 542 CG1 ILE A 33 5.757 -4.667 -0.698 1.00 0.00 C ATOM 543 CG2 ILE A 33 5.228 -2.399 -1.670 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.695 -4.576 0.395 1.00 0.00 C ATOM 0 H ILE A 33 5.312 -5.584 -3.985 1.00 0.00 H new ATOM 0 HA ILE A 33 3.473 -4.855 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 33 6.212 -3.971 -2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.915 -5.715 -0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.701 -4.288 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.135 -2.020 -1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.047 -1.857 -2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.383 -2.256 -0.996 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.018 -5.147 1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.553 -3.533 0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.754 -4.983 0.023 1.00 0.00 H new ATOM 556 N LEU A 34 2.257 -3.078 -2.908 1.00 0.00 N ATOM 557 CA LEU A 34 1.454 -2.043 -3.480 1.00 0.00 C ATOM 558 C LEU A 34 1.364 -0.898 -2.499 1.00 0.00 C ATOM 559 O LEU A 34 0.339 -0.685 -1.849 1.00 0.00 O ATOM 560 CB LEU A 34 0.042 -2.506 -3.887 1.00 0.00 C ATOM 561 CG LEU A 34 -0.097 -3.556 -5.003 1.00 0.00 C ATOM 562 CD1 LEU A 34 0.296 -4.947 -4.526 1.00 0.00 C ATOM 563 CD2 LEU A 34 -1.514 -3.550 -5.547 1.00 0.00 C ATOM 0 H LEU A 34 1.890 -3.448 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 34 1.941 -1.730 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.445 -2.903 -2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.521 -1.623 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 34 0.592 -3.288 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.183 -5.658 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.334 -4.938 -4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.348 -5.243 -3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.604 -4.296 -6.337 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.213 -3.785 -4.744 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.744 -2.564 -5.951 1.00 0.00 H new ATOM 575 N GLN A 35 2.473 -0.238 -2.308 1.00 0.00 N ATOM 576 CA GLN A 35 2.543 0.897 -1.435 1.00 0.00 C ATOM 577 C GLN A 35 3.040 2.088 -2.208 1.00 0.00 C ATOM 578 O GLN A 35 4.173 2.106 -2.688 1.00 0.00 O ATOM 579 CB GLN A 35 3.449 0.631 -0.234 1.00 0.00 C ATOM 580 CG GLN A 35 2.964 -0.478 0.684 1.00 0.00 C ATOM 581 CD GLN A 35 3.843 -0.667 1.909 1.00 0.00 C ATOM 582 OE1 GLN A 35 5.105 -0.341 1.802 1.00 0.00 O flip ATOM 583 NE2 GLN A 35 3.371 -1.090 2.958 1.00 0.00 N flip ATOM 0 H GLN A 35 3.358 -0.475 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 35 1.543 1.096 -1.050 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.446 0.377 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.544 1.550 0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.946 -0.256 1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.925 -1.413 0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.382 -1.336 3.010 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.967 -1.196 3.779 1.00 0.00 H new ATOM 592 N GLY A 36 2.194 3.043 -2.364 1.00 0.00 N ATOM 593 CA GLY A 36 2.546 4.237 -3.061 1.00 0.00 C ATOM 594 C GLY A 36 1.863 5.407 -2.444 1.00 0.00 C ATOM 595 O GLY A 36 1.407 5.322 -1.304 1.00 0.00 O ATOM 0 H GLY A 36 1.236 3.023 -2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.626 4.379 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.263 4.152 -4.110 1.00 0.00 H new ATOM 599 N CYS A 37 1.741 6.460 -3.171 1.00 0.00 N ATOM 600 CA CYS A 37 1.058 7.622 -2.694 1.00 0.00 C ATOM 601 C CYS A 37 -0.020 8.011 -3.671 1.00 0.00 C ATOM 602 O CYS A 37 0.100 7.764 -4.867 1.00 0.00 O ATOM 603 CB CYS A 37 2.019 8.769 -2.400 1.00 0.00 C ATOM 604 SG CYS A 37 3.191 8.428 -1.047 1.00 0.00 S ATOM 0 H CYS A 37 2.111 6.546 -4.118 1.00 0.00 H new ATOM 0 HA CYS A 37 0.585 7.383 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.582 8.998 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.441 9.659 -2.150 1.00 0.00 H new ATOM 609 N SER A 38 -1.071 8.575 -3.171 1.00 0.00 N ATOM 610 CA SER A 38 -2.213 8.893 -3.957 1.00 0.00 C ATOM 611 C SER A 38 -2.687 10.310 -3.663 1.00 0.00 C ATOM 612 O SER A 38 -2.507 10.831 -2.549 1.00 0.00 O ATOM 613 CB SER A 38 -3.311 7.856 -3.673 1.00 0.00 C ATOM 614 OG SER A 38 -4.516 8.163 -4.326 1.00 0.00 O ATOM 0 H SER A 38 -1.159 8.831 -2.188 1.00 0.00 H new ATOM 0 HA SER A 38 -1.959 8.856 -5.016 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.969 6.871 -3.991 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.486 7.801 -2.599 1.00 0.00 H new ATOM 0 HG SER A 38 -5.131 7.404 -4.252 1.00 0.00 H new ATOM 620 N SER A 39 -3.241 10.938 -4.662 1.00 0.00 N ATOM 621 CA SER A 39 -3.767 12.257 -4.544 1.00 0.00 C ATOM 622 C SER A 39 -5.169 12.186 -3.928 1.00 0.00 C ATOM 623 O SER A 39 -5.516 12.972 -3.049 1.00 0.00 O ATOM 624 CB SER A 39 -3.755 12.932 -5.935 1.00 0.00 C ATOM 625 OG SER A 39 -4.297 14.246 -5.902 1.00 0.00 O ATOM 0 H SER A 39 -3.338 10.536 -5.594 1.00 0.00 H new ATOM 0 HA SER A 39 -3.154 12.868 -3.882 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.732 12.973 -6.308 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.326 12.324 -6.637 1.00 0.00 H new ATOM 0 HG SER A 39 -3.769 14.803 -5.293 1.00 0.00 H new ATOM 631 N SER A 40 -5.925 11.210 -4.348 1.00 0.00 N ATOM 632 CA SER A 40 -7.236 10.972 -3.840 1.00 0.00 C ATOM 633 C SER A 40 -7.432 9.472 -3.693 1.00 0.00 C ATOM 634 O SER A 40 -7.723 8.759 -4.662 1.00 0.00 O ATOM 635 CB SER A 40 -8.293 11.622 -4.742 1.00 0.00 C ATOM 636 OG SER A 40 -8.146 11.229 -6.111 1.00 0.00 O ATOM 0 H SER A 40 -5.636 10.548 -5.068 1.00 0.00 H new ATOM 0 HA SER A 40 -7.353 11.431 -2.858 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.288 11.347 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.217 12.707 -4.666 1.00 0.00 H new ATOM 0 HG SER A 40 -8.013 10.259 -6.161 1.00 0.00 H new ATOM 642 N CYS A 41 -7.220 8.999 -2.505 1.00 0.00 N ATOM 643 CA CYS A 41 -7.222 7.585 -2.237 1.00 0.00 C ATOM 644 C CYS A 41 -8.622 7.141 -1.816 1.00 0.00 C ATOM 645 O CYS A 41 -9.414 7.954 -1.334 1.00 0.00 O ATOM 646 CB CYS A 41 -6.191 7.299 -1.137 1.00 0.00 C ATOM 647 SG CYS A 41 -5.759 5.549 -0.900 1.00 0.00 S ATOM 0 H CYS A 41 -7.039 9.581 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.952 7.024 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.280 7.852 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.574 7.691 -0.195 1.00 0.00 H new ATOM 652 N SER A 42 -8.934 5.892 -2.041 1.00 0.00 N ATOM 653 CA SER A 42 -10.204 5.335 -1.674 1.00 0.00 C ATOM 654 C SER A 42 -9.992 4.371 -0.535 1.00 0.00 C ATOM 655 O SER A 42 -9.378 3.302 -0.707 1.00 0.00 O ATOM 656 CB SER A 42 -10.828 4.625 -2.866 1.00 0.00 C ATOM 657 OG SER A 42 -12.085 4.034 -2.556 1.00 0.00 O ATOM 0 H SER A 42 -8.304 5.227 -2.490 1.00 0.00 H new ATOM 0 HA SER A 42 -10.884 6.128 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.957 5.337 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.146 3.853 -3.222 1.00 0.00 H new ATOM 0 HG SER A 42 -12.444 3.592 -3.354 1.00 0.00 H new ATOM 663 N GLU A 43 -10.446 4.762 0.611 1.00 0.00 N ATOM 664 CA GLU A 43 -10.291 3.982 1.821 1.00 0.00 C ATOM 665 C GLU A 43 -11.148 2.739 1.800 1.00 0.00 C ATOM 666 O GLU A 43 -12.381 2.813 1.870 1.00 0.00 O ATOM 667 CB GLU A 43 -10.602 4.795 3.082 1.00 0.00 C ATOM 668 CG GLU A 43 -9.822 6.082 3.200 1.00 0.00 C ATOM 669 CD GLU A 43 -10.557 7.278 2.638 1.00 0.00 C ATOM 670 OE1 GLU A 43 -10.644 7.437 1.401 1.00 0.00 O ATOM 671 OE2 GLU A 43 -11.061 8.094 3.441 1.00 0.00 O ATOM 0 H GLU A 43 -10.943 5.642 0.747 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.242 3.688 1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.667 5.027 3.097 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.397 4.178 3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.592 6.265 4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.870 5.971 2.680 1.00 0.00 H new ATOM 678 N THR A 44 -10.514 1.626 1.668 1.00 0.00 N ATOM 679 CA THR A 44 -11.177 0.357 1.724 1.00 0.00 C ATOM 680 C THR A 44 -10.450 -0.488 2.758 1.00 0.00 C ATOM 681 O THR A 44 -9.639 0.046 3.531 1.00 0.00 O ATOM 682 CB THR A 44 -11.173 -0.362 0.343 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.831 -0.515 -0.140 1.00 0.00 O ATOM 684 CG2 THR A 44 -12.004 0.398 -0.684 1.00 0.00 C ATOM 0 H THR A 44 -9.507 1.564 1.516 1.00 0.00 H new ATOM 0 HA THR A 44 -12.222 0.503 1.997 1.00 0.00 H new ATOM 0 HB THR A 44 -11.620 -1.346 0.485 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.242 0.116 0.324 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.979 -0.132 -1.636 1.00 0.00 H new ATOM 0 HG22 THR A 44 -13.034 0.471 -0.336 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.594 1.399 -0.815 1.00 0.00 H new ATOM 692 N GLU A 45 -10.746 -1.757 2.835 1.00 0.00 N ATOM 693 CA GLU A 45 -10.010 -2.609 3.718 1.00 0.00 C ATOM 694 C GLU A 45 -8.939 -3.325 2.895 1.00 0.00 C ATOM 695 O GLU A 45 -7.979 -3.888 3.422 1.00 0.00 O ATOM 696 CB GLU A 45 -10.936 -3.612 4.387 1.00 0.00 C ATOM 697 CG GLU A 45 -10.333 -4.256 5.612 1.00 0.00 C ATOM 698 CD GLU A 45 -10.111 -3.250 6.726 1.00 0.00 C ATOM 699 OE1 GLU A 45 -9.061 -2.561 6.743 1.00 0.00 O ATOM 700 OE2 GLU A 45 -10.998 -3.107 7.599 1.00 0.00 O ATOM 0 H GLU A 45 -11.484 -2.217 2.302 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.543 -2.021 4.508 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.862 -3.110 4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.199 -4.389 3.669 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.990 -5.051 5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.383 -4.721 5.348 1.00 0.00 H new ATOM 707 N ASN A 46 -9.118 -3.278 1.594 1.00 0.00 N ATOM 708 CA ASN A 46 -8.203 -3.894 0.654 1.00 0.00 C ATOM 709 C ASN A 46 -7.007 -2.980 0.471 1.00 0.00 C ATOM 710 O ASN A 46 -5.841 -3.423 0.456 1.00 0.00 O ATOM 711 CB ASN A 46 -8.912 -4.096 -0.687 1.00 0.00 C ATOM 712 CG ASN A 46 -8.076 -4.823 -1.722 1.00 0.00 C ATOM 713 OD1 ASN A 46 -8.188 -4.557 -2.919 1.00 0.00 O ATOM 714 ND2 ASN A 46 -7.285 -5.767 -1.300 1.00 0.00 N ATOM 0 H ASN A 46 -9.908 -2.808 1.153 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.872 -4.862 1.030 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.832 -4.656 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.199 -3.123 -1.085 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.737 -6.309 -1.968 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.213 -5.964 -0.302 1.00 0.00 H new ATOM 721 N ASN A 47 -7.306 -1.716 0.354 1.00 0.00 N ATOM 722 CA ASN A 47 -6.331 -0.679 0.211 1.00 0.00 C ATOM 723 C ASN A 47 -6.564 0.343 1.280 1.00 0.00 C ATOM 724 O ASN A 47 -7.639 0.962 1.344 1.00 0.00 O ATOM 725 CB ASN A 47 -6.441 -0.029 -1.162 1.00 0.00 C ATOM 726 CG ASN A 47 -5.554 1.197 -1.329 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.412 1.101 -1.755 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.084 2.352 -1.026 1.00 0.00 N ATOM 0 H ASN A 47 -8.266 -1.372 0.356 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.331 -1.102 0.307 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.179 -0.763 -1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.478 0.257 -1.337 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.542 3.208 -1.143 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.040 2.398 -0.673 1.00 0.00 H new ATOM 735 N LYS A 48 -5.595 0.515 2.110 1.00 0.00 N ATOM 736 CA LYS A 48 -5.695 1.444 3.187 1.00 0.00 C ATOM 737 C LYS A 48 -5.066 2.740 2.773 1.00 0.00 C ATOM 738 O LYS A 48 -4.075 2.751 2.039 1.00 0.00 O ATOM 739 CB LYS A 48 -5.001 0.913 4.437 1.00 0.00 C ATOM 740 CG LYS A 48 -5.441 -0.471 4.872 1.00 0.00 C ATOM 741 CD LYS A 48 -6.947 -0.611 5.040 1.00 0.00 C ATOM 742 CE LYS A 48 -7.518 0.302 6.109 1.00 0.00 C ATOM 743 NZ LYS A 48 -8.976 0.107 6.231 1.00 0.00 N ATOM 0 H LYS A 48 -4.707 0.015 2.063 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.748 1.595 3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.926 0.897 4.259 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.178 1.609 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.097 -1.199 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.955 -0.717 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.434 -0.394 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.183 -1.645 5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.037 0.097 7.065 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.304 1.341 5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -9.363 0.798 6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.423 0.242 5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.170 -0.856 6.572 1.00 0.00 H new ATOM 757 N CYS A 49 -5.620 3.802 3.229 1.00 0.00 N ATOM 758 CA CYS A 49 -5.137 5.108 2.888 1.00 0.00 C ATOM 759 C CYS A 49 -4.801 5.859 4.150 1.00 0.00 C ATOM 760 O CYS A 49 -5.671 6.125 4.984 1.00 0.00 O ATOM 761 CB CYS A 49 -6.191 5.878 2.105 1.00 0.00 C ATOM 762 SG CYS A 49 -6.880 4.969 0.682 1.00 0.00 S ATOM 0 H CYS A 49 -6.426 3.801 3.854 1.00 0.00 H new ATOM 0 HA CYS A 49 -4.246 5.005 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -7.005 6.145 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.753 6.810 1.748 1.00 0.00 H new ATOM 767 N CYS A 50 -3.570 6.177 4.307 1.00 0.00 N ATOM 768 CA CYS A 50 -3.123 6.912 5.443 1.00 0.00 C ATOM 769 C CYS A 50 -2.564 8.247 4.972 1.00 0.00 C ATOM 770 O CYS A 50 -2.081 8.353 3.859 1.00 0.00 O ATOM 771 CB CYS A 50 -2.107 6.081 6.227 1.00 0.00 C ATOM 772 SG CYS A 50 -0.796 5.341 5.197 1.00 0.00 S ATOM 0 H CYS A 50 -2.832 5.934 3.646 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.947 7.121 6.125 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.645 6.713 6.985 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.634 5.285 6.753 1.00 0.00 H new ATOM 777 N SER A 51 -2.680 9.258 5.777 1.00 0.00 N ATOM 778 CA SER A 51 -2.261 10.584 5.390 1.00 0.00 C ATOM 779 C SER A 51 -1.149 11.104 6.304 1.00 0.00 C ATOM 780 O SER A 51 -0.904 12.311 6.402 1.00 0.00 O ATOM 781 CB SER A 51 -3.488 11.488 5.424 1.00 0.00 C ATOM 782 OG SER A 51 -4.218 11.278 6.637 1.00 0.00 O ATOM 0 H SER A 51 -3.066 9.195 6.719 1.00 0.00 H new ATOM 0 HA SER A 51 -1.843 10.568 4.383 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.183 12.532 5.350 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.126 11.281 4.565 1.00 0.00 H new ATOM 0 HG SER A 51 -5.004 11.864 6.652 1.00 0.00 H new ATOM 788 N THR A 52 -0.455 10.200 6.944 1.00 0.00 N ATOM 789 CA THR A 52 0.595 10.574 7.852 1.00 0.00 C ATOM 790 C THR A 52 1.929 10.053 7.318 1.00 0.00 C ATOM 791 O THR A 52 1.985 9.000 6.676 1.00 0.00 O ATOM 792 CB THR A 52 0.319 9.985 9.229 1.00 0.00 C ATOM 793 OG1 THR A 52 -1.101 10.088 9.487 1.00 0.00 O ATOM 794 CG2 THR A 52 1.053 10.775 10.301 1.00 0.00 C ATOM 0 H THR A 52 -0.600 9.195 6.852 1.00 0.00 H new ATOM 0 HA THR A 52 0.638 11.660 7.936 1.00 0.00 H new ATOM 0 HB THR A 52 0.656 8.949 9.251 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.301 9.712 10.370 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.845 10.341 11.279 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.125 10.740 10.109 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.715 11.811 10.285 1.00 0.00 H new ATOM 802 N ASP A 53 2.981 10.775 7.582 1.00 0.00 N ATOM 803 CA ASP A 53 4.289 10.431 7.044 1.00 0.00 C ATOM 804 C ASP A 53 4.758 9.120 7.604 1.00 0.00 C ATOM 805 O ASP A 53 4.532 8.818 8.788 1.00 0.00 O ATOM 806 CB ASP A 53 5.347 11.530 7.291 1.00 0.00 C ATOM 807 CG ASP A 53 5.731 11.705 8.746 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.043 12.464 9.467 1.00 0.00 O ATOM 809 OD2 ASP A 53 6.725 11.120 9.191 1.00 0.00 O ATOM 0 H ASP A 53 2.969 11.610 8.167 1.00 0.00 H new ATOM 0 HA ASP A 53 4.171 10.343 5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.242 11.293 6.716 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.966 12.478 6.911 1.00 0.00 H new ATOM 814 N ARG A 54 5.350 8.316 6.727 1.00 0.00 N ATOM 815 CA ARG A 54 5.898 7.017 7.061 1.00 0.00 C ATOM 816 C ARG A 54 4.817 6.033 7.554 1.00 0.00 C ATOM 817 O ARG A 54 5.138 5.025 8.187 1.00 0.00 O ATOM 818 CB ARG A 54 7.007 7.185 8.107 1.00 0.00 C ATOM 819 CG ARG A 54 8.186 7.992 7.598 1.00 0.00 C ATOM 820 CD ARG A 54 9.121 8.393 8.728 1.00 0.00 C ATOM 821 NE ARG A 54 9.612 7.253 9.506 1.00 0.00 N ATOM 822 CZ ARG A 54 9.614 7.190 10.847 1.00 0.00 C ATOM 823 NH1 ARG A 54 9.173 8.220 11.578 1.00 0.00 N ATOM 824 NH2 ARG A 54 10.064 6.103 11.451 1.00 0.00 N ATOM 0 H ARG A 54 5.462 8.560 5.743 1.00 0.00 H new ATOM 0 HA ARG A 54 6.317 6.583 6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.595 7.673 8.990 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.356 6.201 8.420 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.736 7.408 6.860 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.824 8.886 7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.971 8.933 8.312 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.601 9.081 9.394 1.00 0.00 H new ATOM 0 HE ARG A 54 9.978 6.451 8.993 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.831 9.063 11.117 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.179 8.162 12.596 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.407 5.318 10.898 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.068 6.050 12.470 1.00 0.00 H new ATOM 838 N CYS A 55 3.546 6.308 7.243 1.00 0.00 N ATOM 839 CA CYS A 55 2.446 5.450 7.695 1.00 0.00 C ATOM 840 C CYS A 55 2.473 4.058 7.049 1.00 0.00 C ATOM 841 O CYS A 55 2.153 3.054 7.698 1.00 0.00 O ATOM 842 CB CYS A 55 1.107 6.113 7.411 1.00 0.00 C ATOM 843 SG CYS A 55 0.822 6.455 5.639 1.00 0.00 S ATOM 0 H CYS A 55 3.255 7.111 6.685 1.00 0.00 H new ATOM 0 HA CYS A 55 2.578 5.316 8.769 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.307 5.472 7.782 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.049 7.049 7.967 1.00 0.00 H new ATOM 848 N ASN A 56 2.879 3.987 5.793 1.00 0.00 N ATOM 849 CA ASN A 56 2.871 2.725 5.053 1.00 0.00 C ATOM 850 C ASN A 56 4.175 1.935 5.269 1.00 0.00 C ATOM 851 O ASN A 56 4.907 1.586 4.339 1.00 0.00 O ATOM 852 CB ASN A 56 2.533 2.946 3.552 1.00 0.00 C ATOM 853 CG ASN A 56 3.581 3.721 2.776 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.367 4.485 3.348 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.550 3.591 1.469 1.00 0.00 N ATOM 0 H ASN A 56 3.220 4.786 5.259 1.00 0.00 H new ATOM 0 HA ASN A 56 2.070 2.105 5.456 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.393 1.975 3.078 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.583 3.475 3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.190 4.132 0.887 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.886 2.949 1.036 1.00 0.00 H new ATOM 862 N LYS A 57 4.450 1.689 6.517 1.00 0.00 N ATOM 863 CA LYS A 57 5.617 0.970 6.949 1.00 0.00 C ATOM 864 C LYS A 57 5.345 -0.531 6.956 1.00 0.00 C ATOM 865 O LYS A 57 4.571 -1.000 7.801 1.00 0.00 O ATOM 866 CB LYS A 57 6.109 1.504 8.320 1.00 0.00 C ATOM 867 CG LYS A 57 5.010 1.672 9.375 1.00 0.00 C ATOM 868 CD LYS A 57 5.524 2.323 10.663 1.00 0.00 C ATOM 869 CE LYS A 57 6.528 1.454 11.411 1.00 0.00 C ATOM 870 NZ LYS A 57 5.940 0.172 11.865 1.00 0.00 N ATOM 871 OXT LYS A 57 5.895 -1.253 6.097 1.00 0.00 O ATOM 0 H LYS A 57 3.852 1.991 7.286 1.00 0.00 H new ATOM 0 HA LYS A 57 6.428 1.138 6.241 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.866 0.823 8.709 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.596 2.467 8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.205 2.279 8.962 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.585 0.696 9.610 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.989 3.278 10.420 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.679 2.537 11.317 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.381 1.250 10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.907 2.002 12.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.610 -0.313 12.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.055 0.358 12.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.742 -0.430 11.041 1.00 0.00 H new