USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 488 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 22 TYR OH : rot -130:sc= 1.45 USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.962 USER MOD Single : A 1 ARG N :NH3+ -145:sc= -3.86! (180deg=-7.62!) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc=-1.1e-05 (180deg=-0.104) USER MOD Single : A 4 ASN : amide:sc= -2.75 K(o=-2.8,f=-7.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.078 (180deg=-0.732) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0167 X(o=-0.017,f=-0.017) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 153:sc= -0.059 (180deg=-0.986) USER MOD Single : A 26 MET CE :methyl -110:sc=-0.00649 (180deg=-0.104) USER MOD Single : A 28 SER OG : rot 180:sc=-0.00424 USER MOD Single : A 29 ASN : amide:sc= -0.465 K(o=-0.46,f=-3.6!) USER MOD Single : A 31 THR OG1 : rot -31:sc= 0.353 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.69 K(o=-0.69,f=-6!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -125:sc= -0.781 (180deg=-3.12!) USER MOD Single : A 55 ASN :FLIP amide:sc= -1.23 F(o=-2.6!,f=-1.2) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 60 ASN :FLIP amide:sc= -11.7! C(o=-15!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.369 -7.793 5.397 1.00 0.00 N ATOM 2 CA ARG A 1 -9.788 -7.690 4.953 1.00 0.00 C ATOM 3 C ARG A 1 -9.911 -6.632 3.852 1.00 0.00 C ATOM 4 O ARG A 1 -10.085 -6.952 2.692 1.00 0.00 O ATOM 5 CB ARG A 1 -10.676 -7.296 6.136 1.00 0.00 C ATOM 6 CG ARG A 1 -10.392 -8.216 7.329 1.00 0.00 C ATOM 7 CD ARG A 1 -9.160 -7.724 8.100 1.00 0.00 C ATOM 8 NE ARG A 1 -9.078 -6.239 8.026 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.980 -5.501 8.615 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.641 -5.968 9.639 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.221 -4.295 8.178 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.152 -8.781 5.638 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.741 -7.478 4.630 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.222 -7.192 6.233 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.109 -8.657 4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.489 -6.258 6.413 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.726 -7.366 5.853 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.257 -8.242 7.991 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.228 -9.235 6.980 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.220 -8.043 9.141 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.257 -8.168 7.682 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.315 -5.797 7.514 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.453 -6.911 9.980 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.345 -5.390 10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.705 -3.930 7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.925 -3.717 8.637 1.00 0.00 H new ATOM 27 N LYS A 2 -9.826 -5.375 4.199 1.00 0.00 N ATOM 28 CA LYS A 2 -9.945 -4.312 3.158 1.00 0.00 C ATOM 29 C LYS A 2 -8.966 -3.173 3.457 1.00 0.00 C ATOM 30 O LYS A 2 -8.644 -2.904 4.597 1.00 0.00 O ATOM 31 CB LYS A 2 -11.374 -3.765 3.156 1.00 0.00 C ATOM 32 CG LYS A 2 -11.924 -3.773 4.583 1.00 0.00 C ATOM 33 CD LYS A 2 -12.876 -4.957 4.758 1.00 0.00 C ATOM 34 CE LYS A 2 -14.151 -4.488 5.464 1.00 0.00 C ATOM 35 NZ LYS A 2 -14.968 -3.672 4.522 1.00 0.00 N ATOM 0 H LYS A 2 -9.680 -5.040 5.151 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.710 -4.738 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.386 -2.751 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.006 -4.372 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.105 -3.843 5.299 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.447 -2.839 4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.122 -5.386 3.787 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.393 -5.742 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.725 -5.347 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.896 -3.899 6.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.952 -3.638 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.584 -2.707 4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.939 -4.101 3.575 1.00 0.00 H new ATOM 49 N CYS A 3 -8.504 -2.488 2.443 1.00 0.00 N ATOM 50 CA CYS A 3 -7.564 -1.356 2.680 1.00 0.00 C ATOM 51 C CYS A 3 -8.368 -0.053 2.725 1.00 0.00 C ATOM 52 O CYS A 3 -9.160 0.231 1.849 1.00 0.00 O ATOM 53 CB CYS A 3 -6.523 -1.287 1.551 1.00 0.00 C ATOM 54 SG CYS A 3 -6.145 -2.956 0.943 1.00 0.00 S ATOM 0 H CYS A 3 -8.737 -2.664 1.466 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.041 -1.505 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.901 -0.672 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.613 -0.810 1.914 1.00 0.00 H new ATOM 59 N ASN A 4 -8.180 0.733 3.750 1.00 0.00 N ATOM 60 CA ASN A 4 -8.944 2.008 3.869 1.00 0.00 C ATOM 61 C ASN A 4 -8.313 3.091 2.990 1.00 0.00 C ATOM 62 O ASN A 4 -8.823 4.189 2.888 1.00 0.00 O ATOM 63 CB ASN A 4 -8.933 2.471 5.326 1.00 0.00 C ATOM 64 CG ASN A 4 -9.322 1.305 6.238 1.00 0.00 C ATOM 65 OD1 ASN A 4 -8.671 0.279 6.243 1.00 0.00 O ATOM 66 ND2 ASN A 4 -10.365 1.419 7.014 1.00 0.00 N ATOM 0 H ASN A 4 -7.528 0.547 4.512 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.969 1.837 3.540 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -7.943 2.840 5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -9.629 3.299 5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -10.633 0.647 7.624 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.912 2.280 7.010 1.00 0.00 H new ATOM 73 N LYS A 5 -7.210 2.802 2.357 1.00 0.00 N ATOM 74 CA LYS A 5 -6.566 3.834 1.496 1.00 0.00 C ATOM 75 C LYS A 5 -5.721 3.157 0.416 1.00 0.00 C ATOM 76 O LYS A 5 -5.507 1.961 0.436 1.00 0.00 O ATOM 77 CB LYS A 5 -5.668 4.726 2.356 1.00 0.00 C ATOM 78 CG LYS A 5 -6.487 5.899 2.900 1.00 0.00 C ATOM 79 CD LYS A 5 -7.075 5.525 4.260 1.00 0.00 C ATOM 80 CE LYS A 5 -6.311 6.256 5.365 1.00 0.00 C ATOM 81 NZ LYS A 5 -5.889 5.281 6.410 1.00 0.00 N ATOM 0 H LYS A 5 -6.729 1.903 2.398 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.340 4.438 1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.246 4.150 3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.831 5.096 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.856 6.783 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.287 6.152 2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.131 5.791 4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.012 4.447 4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.438 6.757 4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.941 7.028 5.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.370 5.780 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.729 4.822 6.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.273 4.560 5.983 1.00 0.00 H new ATOM 95 N LEU A 6 -5.236 3.918 -0.527 1.00 0.00 N ATOM 96 CA LEU A 6 -4.400 3.331 -1.609 1.00 0.00 C ATOM 97 C LEU A 6 -3.397 4.381 -2.094 1.00 0.00 C ATOM 98 O LEU A 6 -2.208 4.135 -2.150 1.00 0.00 O ATOM 99 CB LEU A 6 -5.297 2.890 -2.765 1.00 0.00 C ATOM 100 CG LEU A 6 -5.677 1.422 -2.576 1.00 0.00 C ATOM 101 CD1 LEU A 6 -7.193 1.305 -2.411 1.00 0.00 C ATOM 102 CD2 LEU A 6 -5.231 0.619 -3.801 1.00 0.00 C ATOM 0 H LEU A 6 -5.384 4.925 -0.594 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.859 2.464 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.194 3.508 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.779 3.024 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.185 1.030 -1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.465 0.258 -2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.509 1.877 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.687 1.696 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.501 -0.428 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.723 1.010 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.150 0.703 -3.917 1.00 0.00 H new ATOM 114 N VAL A 7 -3.861 5.556 -2.426 1.00 0.00 N ATOM 115 CA VAL A 7 -2.922 6.617 -2.885 1.00 0.00 C ATOM 116 C VAL A 7 -3.367 7.980 -2.279 1.00 0.00 C ATOM 117 O VAL A 7 -2.967 8.259 -1.166 1.00 0.00 O ATOM 118 CB VAL A 7 -2.828 6.598 -4.414 1.00 0.00 C ATOM 119 CG1 VAL A 7 -1.687 5.670 -4.819 1.00 0.00 C ATOM 120 CG2 VAL A 7 -4.129 6.060 -5.026 1.00 0.00 C ATOM 0 H VAL A 7 -4.845 5.825 -2.399 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.908 6.438 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.655 7.613 -4.772 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.607 5.645 -5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.752 6.036 -4.394 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.886 4.665 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.044 6.054 -6.113 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.306 5.045 -4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.961 6.699 -4.731 1.00 0.00 H new ATOM 130 N PRO A 8 -4.192 8.797 -2.935 1.00 0.00 N ATOM 131 CA PRO A 8 -4.633 10.054 -2.308 1.00 0.00 C ATOM 132 C PRO A 8 -5.794 9.718 -1.376 1.00 0.00 C ATOM 133 O PRO A 8 -5.634 9.565 -0.182 1.00 0.00 O ATOM 134 CB PRO A 8 -5.114 10.911 -3.479 1.00 0.00 C ATOM 135 CG PRO A 8 -5.472 9.927 -4.614 1.00 0.00 C ATOM 136 CD PRO A 8 -4.760 8.599 -4.292 1.00 0.00 C ATOM 0 HA PRO A 8 -3.862 10.564 -1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.980 11.509 -3.194 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.337 11.607 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.551 9.783 -4.675 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.148 10.316 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.457 7.761 -4.312 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.979 8.381 -5.021 1.00 0.00 H new ATOM 144 N LEU A 9 -6.961 9.569 -1.937 1.00 0.00 N ATOM 145 CA LEU A 9 -8.149 9.203 -1.135 1.00 0.00 C ATOM 146 C LEU A 9 -8.710 7.888 -1.689 1.00 0.00 C ATOM 147 O LEU A 9 -9.893 7.623 -1.613 1.00 0.00 O ATOM 148 CB LEU A 9 -9.188 10.322 -1.253 1.00 0.00 C ATOM 149 CG LEU A 9 -9.926 10.229 -2.594 1.00 0.00 C ATOM 150 CD1 LEU A 9 -11.397 9.883 -2.348 1.00 0.00 C ATOM 151 CD2 LEU A 9 -9.840 11.579 -3.309 1.00 0.00 C ATOM 0 H LEU A 9 -7.139 9.689 -2.934 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.890 9.074 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.902 10.252 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.698 11.292 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.468 9.454 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.920 9.817 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.464 8.926 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.856 10.659 -1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.363 11.519 -4.263 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.301 12.349 -2.690 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.794 11.832 -3.484 1.00 0.00 H new ATOM 163 N PHE A 10 -7.863 7.067 -2.262 1.00 0.00 N ATOM 164 CA PHE A 10 -8.340 5.778 -2.842 1.00 0.00 C ATOM 165 C PHE A 10 -8.549 4.757 -1.721 1.00 0.00 C ATOM 166 O PHE A 10 -7.620 4.362 -1.046 1.00 0.00 O ATOM 167 CB PHE A 10 -7.287 5.235 -3.817 1.00 0.00 C ATOM 168 CG PHE A 10 -7.250 6.059 -5.087 1.00 0.00 C ATOM 169 CD1 PHE A 10 -7.853 7.323 -5.132 1.00 0.00 C ATOM 170 CD2 PHE A 10 -6.607 5.552 -6.225 1.00 0.00 C ATOM 171 CE1 PHE A 10 -7.816 8.075 -6.312 1.00 0.00 C ATOM 172 CE2 PHE A 10 -6.570 6.305 -7.404 1.00 0.00 C ATOM 173 CZ PHE A 10 -7.174 7.567 -7.447 1.00 0.00 C ATOM 0 H PHE A 10 -6.861 7.237 -2.352 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.280 5.948 -3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.306 5.247 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.511 4.196 -4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.346 7.717 -4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.140 4.579 -6.192 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.283 9.048 -6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.076 5.913 -8.280 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.145 8.149 -8.356 1.00 0.00 H new ATOM 183 N TYR A 11 -9.765 4.325 -1.520 1.00 0.00 N ATOM 184 CA TYR A 11 -10.035 3.325 -0.447 1.00 0.00 C ATOM 185 C TYR A 11 -10.848 2.166 -1.029 1.00 0.00 C ATOM 186 O TYR A 11 -11.840 2.369 -1.699 1.00 0.00 O ATOM 187 CB TYR A 11 -10.832 3.988 0.679 1.00 0.00 C ATOM 188 CG TYR A 11 -12.194 4.387 0.162 1.00 0.00 C ATOM 189 CD1 TYR A 11 -13.262 3.485 0.237 1.00 0.00 C ATOM 190 CD2 TYR A 11 -12.387 5.658 -0.393 1.00 0.00 C ATOM 191 CE1 TYR A 11 -14.524 3.855 -0.243 1.00 0.00 C ATOM 192 CE2 TYR A 11 -13.649 6.028 -0.872 1.00 0.00 C ATOM 193 CZ TYR A 11 -14.717 5.126 -0.798 1.00 0.00 C ATOM 194 OH TYR A 11 -15.962 5.490 -1.272 1.00 0.00 O ATOM 0 H TYR A 11 -10.583 4.621 -2.052 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.091 2.949 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.937 3.301 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.300 4.865 1.049 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -13.113 2.505 0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.562 6.353 -0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.349 3.160 -0.185 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.799 7.009 -1.298 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.924 6.404 -1.623 1.00 0.00 H new ATOM 204 N LYS A 12 -10.436 0.951 -0.783 1.00 0.00 N ATOM 205 CA LYS A 12 -11.192 -0.210 -1.329 1.00 0.00 C ATOM 206 C LYS A 12 -11.001 -1.422 -0.418 1.00 0.00 C ATOM 207 O LYS A 12 -10.514 -1.309 0.690 1.00 0.00 O ATOM 208 CB LYS A 12 -10.674 -0.540 -2.732 1.00 0.00 C ATOM 209 CG LYS A 12 -11.630 0.034 -3.780 1.00 0.00 C ATOM 210 CD LYS A 12 -10.926 1.151 -4.553 1.00 0.00 C ATOM 211 CE LYS A 12 -11.819 1.619 -5.704 1.00 0.00 C ATOM 212 NZ LYS A 12 -13.201 1.855 -5.199 1.00 0.00 N ATOM 0 H LYS A 12 -9.612 0.714 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.252 0.040 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.676 -0.124 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.589 -1.620 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.950 -0.751 -4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.527 0.421 -3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.706 1.986 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.972 0.793 -4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.419 2.535 -6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.833 0.869 -6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.722 2.448 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.691 0.944 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.157 2.338 -4.279 1.00 0.00 H new ATOM 226 N THR A 13 -11.381 -2.583 -0.875 1.00 0.00 N ATOM 227 CA THR A 13 -11.223 -3.803 -0.036 1.00 0.00 C ATOM 228 C THR A 13 -10.380 -4.832 -0.791 1.00 0.00 C ATOM 229 O THR A 13 -10.112 -4.685 -1.967 1.00 0.00 O ATOM 230 CB THR A 13 -12.602 -4.390 0.270 1.00 0.00 C ATOM 231 OG1 THR A 13 -13.211 -4.818 -0.940 1.00 0.00 O ATOM 232 CG2 THR A 13 -13.474 -3.326 0.936 1.00 0.00 C ATOM 0 H THR A 13 -11.794 -2.739 -1.794 1.00 0.00 H new ATOM 0 HA THR A 13 -10.725 -3.544 0.899 1.00 0.00 H new ATOM 0 HB THR A 13 -12.495 -5.241 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.094 -5.196 -0.746 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.456 -3.745 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.005 -3.000 1.864 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.584 -2.474 0.266 1.00 0.00 H new ATOM 240 N CYS A 14 -9.959 -5.872 -0.126 1.00 0.00 N ATOM 241 CA CYS A 14 -9.133 -6.905 -0.811 1.00 0.00 C ATOM 242 C CYS A 14 -9.966 -8.174 -1.015 1.00 0.00 C ATOM 243 O CYS A 14 -10.973 -8.363 -0.363 1.00 0.00 O ATOM 244 CB CYS A 14 -7.908 -7.229 0.046 1.00 0.00 C ATOM 245 SG CYS A 14 -6.576 -6.069 -0.346 1.00 0.00 S ATOM 0 H CYS A 14 -10.151 -6.051 0.860 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.808 -6.526 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.163 -7.163 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.581 -8.252 -0.140 1.00 0.00 H new ATOM 250 N PRO A 15 -9.514 -9.006 -1.918 1.00 0.00 N ATOM 251 CA PRO A 15 -10.192 -10.274 -2.240 1.00 0.00 C ATOM 252 C PRO A 15 -9.887 -11.327 -1.171 1.00 0.00 C ATOM 253 O PRO A 15 -9.179 -11.071 -0.217 1.00 0.00 O ATOM 254 CB PRO A 15 -9.586 -10.672 -3.588 1.00 0.00 C ATOM 255 CG PRO A 15 -8.225 -9.943 -3.687 1.00 0.00 C ATOM 256 CD PRO A 15 -8.286 -8.760 -2.702 1.00 0.00 C ATOM 0 HA PRO A 15 -11.278 -10.184 -2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.454 -11.752 -3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.242 -10.383 -4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.406 -10.616 -3.434 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.047 -9.592 -4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.404 -8.728 -2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.333 -7.806 -3.227 1.00 0.00 H new ATOM 264 N ALA A 16 -10.414 -12.511 -1.323 1.00 0.00 N ATOM 265 CA ALA A 16 -10.152 -13.577 -0.316 1.00 0.00 C ATOM 266 C ALA A 16 -8.844 -14.293 -0.657 1.00 0.00 C ATOM 267 O ALA A 16 -8.536 -15.335 -0.115 1.00 0.00 O ATOM 268 CB ALA A 16 -11.302 -14.585 -0.332 1.00 0.00 C ATOM 0 H ALA A 16 -11.014 -12.786 -2.101 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.073 -13.129 0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.112 -15.366 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.235 -14.076 -0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.380 -15.032 -1.323 1.00 0.00 H new ATOM 274 N GLY A 17 -8.072 -13.743 -1.555 1.00 0.00 N ATOM 275 CA GLY A 17 -6.786 -14.394 -1.932 1.00 0.00 C ATOM 276 C GLY A 17 -5.623 -13.694 -1.224 1.00 0.00 C ATOM 277 O GLY A 17 -4.478 -14.067 -1.376 1.00 0.00 O ATOM 0 H GLY A 17 -8.277 -12.871 -2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.808 -15.449 -1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.647 -14.347 -3.012 1.00 0.00 H new ATOM 281 N LYS A 18 -5.907 -12.681 -0.449 1.00 0.00 N ATOM 282 CA LYS A 18 -4.814 -11.962 0.265 1.00 0.00 C ATOM 283 C LYS A 18 -5.283 -11.588 1.672 1.00 0.00 C ATOM 284 O LYS A 18 -6.464 -11.549 1.955 1.00 0.00 O ATOM 285 CB LYS A 18 -4.448 -10.694 -0.506 1.00 0.00 C ATOM 286 CG LYS A 18 -3.276 -10.988 -1.444 1.00 0.00 C ATOM 287 CD LYS A 18 -3.811 -11.357 -2.829 1.00 0.00 C ATOM 288 CE LYS A 18 -2.670 -11.306 -3.847 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.200 -11.628 -5.203 1.00 0.00 N ATOM 0 H LYS A 18 -6.847 -12.322 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.939 -12.609 0.334 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.307 -10.343 -1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.181 -9.898 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.625 -10.116 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.674 -11.804 -1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.249 -12.355 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.603 -10.667 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.214 -10.316 -3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.890 -12.016 -3.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.425 -11.594 -5.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.616 -12.581 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.929 -10.934 -5.465 1.00 0.00 H new ATOM 303 N ASN A 19 -4.366 -11.317 2.561 1.00 0.00 N ATOM 304 CA ASN A 19 -4.760 -10.951 3.951 1.00 0.00 C ATOM 305 C ASN A 19 -4.115 -9.618 4.347 1.00 0.00 C ATOM 306 O ASN A 19 -4.551 -8.961 5.271 1.00 0.00 O ATOM 307 CB ASN A 19 -4.293 -12.043 4.915 1.00 0.00 C ATOM 308 CG ASN A 19 -4.756 -13.408 4.404 1.00 0.00 C ATOM 309 OD1 ASN A 19 -5.934 -13.632 4.212 1.00 0.00 O ATOM 310 ND2 ASN A 19 -3.870 -14.340 4.173 1.00 0.00 N ATOM 0 H ASN A 19 -3.362 -11.333 2.385 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.844 -10.853 3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.207 -12.025 5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.696 -11.860 5.911 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.168 -15.254 3.832 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.880 -14.154 4.334 1.00 0.00 H new ATOM 317 N LEU A 20 -3.074 -9.216 3.668 1.00 0.00 N ATOM 318 CA LEU A 20 -2.408 -7.934 4.024 1.00 0.00 C ATOM 319 C LEU A 20 -2.683 -6.880 2.954 1.00 0.00 C ATOM 320 O LEU A 20 -3.402 -7.108 2.001 1.00 0.00 O ATOM 321 CB LEU A 20 -0.897 -8.154 4.128 1.00 0.00 C ATOM 322 CG LEU A 20 -0.468 -8.043 5.588 1.00 0.00 C ATOM 323 CD1 LEU A 20 0.121 -9.374 6.050 1.00 0.00 C ATOM 324 CD2 LEU A 20 0.590 -6.947 5.727 1.00 0.00 C ATOM 0 H LEU A 20 -2.658 -9.720 2.885 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.802 -7.589 4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.633 -9.135 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.369 -7.416 3.525 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.334 -7.795 6.201 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.427 -9.294 7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.630 -10.158 5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.987 -9.622 5.436 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.897 -6.867 6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.455 -7.196 5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.173 -5.995 5.398 1.00 0.00 H new ATOM 336 N CYS A 21 -2.096 -5.728 3.108 1.00 0.00 N ATOM 337 CA CYS A 21 -2.282 -4.634 2.116 1.00 0.00 C ATOM 338 C CYS A 21 -1.135 -3.647 2.307 1.00 0.00 C ATOM 339 O CYS A 21 -0.762 -3.338 3.422 1.00 0.00 O ATOM 340 CB CYS A 21 -3.625 -3.937 2.354 1.00 0.00 C ATOM 341 SG CYS A 21 -4.119 -3.020 0.867 1.00 0.00 S ATOM 0 H CYS A 21 -1.486 -5.494 3.891 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.282 -5.028 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.387 -4.674 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.546 -3.256 3.202 1.00 0.00 H new ATOM 346 N TYR A 22 -0.549 -3.164 1.248 1.00 0.00 N ATOM 347 CA TYR A 22 0.591 -2.224 1.422 1.00 0.00 C ATOM 348 C TYR A 22 0.563 -1.134 0.357 1.00 0.00 C ATOM 349 O TYR A 22 0.025 -1.305 -0.717 1.00 0.00 O ATOM 350 CB TYR A 22 1.909 -3.001 1.310 1.00 0.00 C ATOM 351 CG TYR A 22 2.233 -3.263 -0.146 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.355 -4.015 -0.935 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.407 -2.745 -0.705 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.652 -4.251 -2.283 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.703 -2.980 -2.053 1.00 0.00 C ATOM 356 CZ TYR A 22 2.826 -3.732 -2.842 1.00 0.00 C ATOM 357 OH TYR A 22 3.117 -3.964 -4.171 1.00 0.00 O ATOM 0 H TYR A 22 -0.805 -3.375 0.284 1.00 0.00 H new ATOM 0 HA TYR A 22 0.509 -1.757 2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.716 -2.434 1.774 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.831 -3.945 1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.448 -4.413 -0.504 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.084 -2.164 -0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.976 -4.833 -2.891 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.609 -2.580 -2.484 1.00 0.00 H new ATOM 0 HH TYR A 22 4.036 -4.293 -4.252 1.00 0.00 H new ATOM 367 N LYS A 23 1.177 -0.027 0.644 1.00 0.00 N ATOM 368 CA LYS A 23 1.233 1.070 -0.351 1.00 0.00 C ATOM 369 C LYS A 23 2.630 1.070 -0.969 1.00 0.00 C ATOM 370 O LYS A 23 3.628 1.205 -0.280 1.00 0.00 O ATOM 371 CB LYS A 23 0.964 2.411 0.333 1.00 0.00 C ATOM 372 CG LYS A 23 -0.137 2.240 1.381 1.00 0.00 C ATOM 373 CD LYS A 23 -0.364 3.569 2.104 1.00 0.00 C ATOM 374 CE LYS A 23 -0.239 3.360 3.615 1.00 0.00 C ATOM 375 NZ LYS A 23 0.535 4.484 4.211 1.00 0.00 N ATOM 0 H LYS A 23 1.645 0.166 1.530 1.00 0.00 H new ATOM 0 HA LYS A 23 0.477 0.922 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.875 2.779 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.665 3.154 -0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.060 1.911 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.144 1.468 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.364 4.307 1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.351 3.962 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.229 3.306 4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.258 2.412 3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.620 4.341 5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.484 4.516 3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.043 5.381 4.026 1.00 0.00 H new ATOM 389 N MET A 24 2.706 0.894 -2.258 1.00 0.00 N ATOM 390 CA MET A 24 4.030 0.867 -2.934 1.00 0.00 C ATOM 391 C MET A 24 4.384 2.275 -3.404 1.00 0.00 C ATOM 392 O MET A 24 3.795 2.792 -4.335 1.00 0.00 O ATOM 393 CB MET A 24 3.963 -0.069 -4.141 1.00 0.00 C ATOM 394 CG MET A 24 5.378 -0.458 -4.569 1.00 0.00 C ATOM 395 SD MET A 24 5.467 -0.520 -6.376 1.00 0.00 S ATOM 396 CE MET A 24 5.420 1.266 -6.666 1.00 0.00 C ATOM 0 H MET A 24 1.903 0.767 -2.874 1.00 0.00 H new ATOM 0 HA MET A 24 4.790 0.511 -2.238 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.390 -0.962 -3.890 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.445 0.421 -4.965 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.097 0.264 -4.183 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.643 -1.428 -4.148 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.925 1.496 -7.605 1.00 0.00 H new ATOM 0 HE2 MET A 24 4.383 1.599 -6.720 1.00 0.00 H new ATOM 0 HE3 MET A 24 5.924 1.781 -5.848 1.00 0.00 H new ATOM 406 N PHE A 25 5.347 2.895 -2.772 1.00 0.00 N ATOM 407 CA PHE A 25 5.750 4.268 -3.181 1.00 0.00 C ATOM 408 C PHE A 25 7.196 4.235 -3.686 1.00 0.00 C ATOM 409 O PHE A 25 7.689 3.210 -4.111 1.00 0.00 O ATOM 410 CB PHE A 25 5.657 5.218 -1.983 1.00 0.00 C ATOM 411 CG PHE A 25 4.255 5.215 -1.414 1.00 0.00 C ATOM 412 CD1 PHE A 25 3.173 4.789 -2.192 1.00 0.00 C ATOM 413 CD2 PHE A 25 4.042 5.644 -0.099 1.00 0.00 C ATOM 414 CE1 PHE A 25 1.879 4.791 -1.655 1.00 0.00 C ATOM 415 CE2 PHE A 25 2.751 5.648 0.437 1.00 0.00 C ATOM 416 CZ PHE A 25 1.669 5.221 -0.340 1.00 0.00 C ATOM 0 H PHE A 25 5.871 2.506 -1.988 1.00 0.00 H new ATOM 0 HA PHE A 25 5.085 4.620 -3.970 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.369 4.915 -1.215 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.930 6.228 -2.290 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.335 4.458 -3.207 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.877 5.973 0.503 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.044 4.461 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.589 5.981 1.452 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.672 5.223 0.075 1.00 0.00 H new ATOM 426 N MET A 26 7.883 5.346 -3.641 1.00 0.00 N ATOM 427 CA MET A 26 9.294 5.364 -4.119 1.00 0.00 C ATOM 428 C MET A 26 10.118 6.320 -3.254 1.00 0.00 C ATOM 429 O MET A 26 9.584 7.156 -2.552 1.00 0.00 O ATOM 430 CB MET A 26 9.334 5.835 -5.574 1.00 0.00 C ATOM 431 CG MET A 26 9.283 4.620 -6.504 1.00 0.00 C ATOM 432 SD MET A 26 8.876 5.162 -8.182 1.00 0.00 S ATOM 433 CE MET A 26 10.507 5.819 -8.609 1.00 0.00 C ATOM 0 H MET A 26 7.529 6.238 -3.295 1.00 0.00 H new ATOM 0 HA MET A 26 9.711 4.360 -4.048 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.492 6.497 -5.777 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.242 6.409 -5.757 1.00 0.00 H new ATOM 0 HG2 MET A 26 10.243 4.105 -6.500 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.538 3.908 -6.149 1.00 0.00 H new ATOM 0 HE1 MET A 26 10.457 6.906 -8.671 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.227 5.532 -7.843 1.00 0.00 H new ATOM 0 HE3 MET A 26 10.821 5.415 -9.571 1.00 0.00 H new ATOM 443 N VAL A 27 11.417 6.203 -3.299 1.00 0.00 N ATOM 444 CA VAL A 27 12.277 7.103 -2.482 1.00 0.00 C ATOM 445 C VAL A 27 13.334 7.749 -3.380 1.00 0.00 C ATOM 446 O VAL A 27 14.367 7.171 -3.650 1.00 0.00 O ATOM 447 CB VAL A 27 12.968 6.293 -1.384 1.00 0.00 C ATOM 448 CG1 VAL A 27 14.016 7.164 -0.690 1.00 0.00 C ATOM 449 CG2 VAL A 27 11.929 5.833 -0.359 1.00 0.00 C ATOM 0 H VAL A 27 11.920 5.522 -3.867 1.00 0.00 H new ATOM 0 HA VAL A 27 11.661 7.879 -2.027 1.00 0.00 H new ATOM 0 HB VAL A 27 13.453 5.423 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.508 6.587 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.757 7.493 -1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.531 8.034 -0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.421 5.256 0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.444 6.703 0.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.181 5.212 -0.852 1.00 0.00 H new ATOM 459 N SER A 28 13.083 8.941 -3.844 1.00 0.00 N ATOM 460 CA SER A 28 14.074 9.620 -4.725 1.00 0.00 C ATOM 461 C SER A 28 13.449 10.888 -5.311 1.00 0.00 C ATOM 462 O SER A 28 14.123 11.871 -5.550 1.00 0.00 O ATOM 463 CB SER A 28 14.475 8.678 -5.860 1.00 0.00 C ATOM 464 OG SER A 28 13.306 8.097 -6.423 1.00 0.00 O ATOM 0 H SER A 28 12.235 9.474 -3.652 1.00 0.00 H new ATOM 0 HA SER A 28 14.957 9.885 -4.144 1.00 0.00 H new ATOM 0 HB2 SER A 28 15.027 9.225 -6.624 1.00 0.00 H new ATOM 0 HB3 SER A 28 15.138 7.898 -5.484 1.00 0.00 H new ATOM 0 HG SER A 28 13.559 7.493 -7.152 1.00 0.00 H new ATOM 470 N ASN A 29 12.166 10.874 -5.544 1.00 0.00 N ATOM 471 CA ASN A 29 11.499 12.079 -6.114 1.00 0.00 C ATOM 472 C ASN A 29 10.424 12.573 -5.144 1.00 0.00 C ATOM 473 O ASN A 29 10.155 11.952 -4.134 1.00 0.00 O ATOM 474 CB ASN A 29 10.853 11.719 -7.452 1.00 0.00 C ATOM 475 CG ASN A 29 11.057 12.865 -8.445 1.00 0.00 C ATOM 476 OD1 ASN A 29 11.782 13.801 -8.171 1.00 0.00 O ATOM 477 ND2 ASN A 29 10.445 12.831 -9.596 1.00 0.00 N ATOM 0 H ASN A 29 11.550 10.081 -5.365 1.00 0.00 H new ATOM 0 HA ASN A 29 12.238 12.865 -6.268 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.292 10.802 -7.844 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.789 11.529 -7.314 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.575 13.590 -10.265 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.836 12.046 -9.827 1.00 0.00 H new ATOM 484 N LEU A 30 9.808 13.685 -5.440 1.00 0.00 N ATOM 485 CA LEU A 30 8.753 14.217 -4.533 1.00 0.00 C ATOM 486 C LEU A 30 7.416 13.542 -4.850 1.00 0.00 C ATOM 487 O LEU A 30 6.559 14.111 -5.494 1.00 0.00 O ATOM 488 CB LEU A 30 8.624 15.728 -4.734 1.00 0.00 C ATOM 489 CG LEU A 30 9.968 16.396 -4.441 1.00 0.00 C ATOM 490 CD1 LEU A 30 10.205 17.530 -5.440 1.00 0.00 C ATOM 491 CD2 LEU A 30 9.957 16.963 -3.020 1.00 0.00 C ATOM 0 H LEU A 30 9.990 14.248 -6.271 1.00 0.00 H new ATOM 0 HA LEU A 30 9.025 14.010 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.313 15.945 -5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.854 16.129 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 30 10.766 15.659 -4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.163 18.005 -5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.214 17.127 -6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.407 18.267 -5.350 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.915 17.439 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.158 17.699 -2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.790 16.155 -2.307 1.00 0.00 H new ATOM 503 N THR A 31 7.233 12.331 -4.396 1.00 0.00 N ATOM 504 CA THR A 31 5.953 11.617 -4.666 1.00 0.00 C ATOM 505 C THR A 31 5.741 10.543 -3.596 1.00 0.00 C ATOM 506 O THR A 31 5.601 9.374 -3.896 1.00 0.00 O ATOM 507 CB THR A 31 6.014 10.960 -6.047 1.00 0.00 C ATOM 508 OG1 THR A 31 6.494 11.902 -6.995 1.00 0.00 O ATOM 509 CG2 THR A 31 4.616 10.490 -6.454 1.00 0.00 C ATOM 0 H THR A 31 7.915 11.806 -3.850 1.00 0.00 H new ATOM 0 HA THR A 31 5.126 12.326 -4.642 1.00 0.00 H new ATOM 0 HB THR A 31 6.686 10.102 -6.013 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.218 12.804 -6.728 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.661 10.022 -7.438 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.249 9.767 -5.725 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.941 11.345 -6.489 1.00 0.00 H new ATOM 517 N VAL A 32 5.730 10.933 -2.350 1.00 0.00 N ATOM 518 CA VAL A 32 5.540 9.933 -1.254 1.00 0.00 C ATOM 519 C VAL A 32 4.457 8.924 -1.650 1.00 0.00 C ATOM 520 O VAL A 32 4.678 7.734 -1.583 1.00 0.00 O ATOM 521 CB VAL A 32 5.129 10.613 0.065 1.00 0.00 C ATOM 522 CG1 VAL A 32 5.902 9.973 1.220 1.00 0.00 C ATOM 523 CG2 VAL A 32 5.443 12.111 0.030 1.00 0.00 C ATOM 0 H VAL A 32 5.844 11.899 -2.042 1.00 0.00 H new ATOM 0 HA VAL A 32 6.492 9.425 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 32 4.056 10.483 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.616 10.450 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.670 8.909 1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.972 10.104 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.143 12.568 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.513 12.255 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.897 12.578 -0.789 1.00 0.00 H new ATOM 533 N PRO A 33 3.316 9.426 -2.046 1.00 0.00 N ATOM 534 CA PRO A 33 2.179 8.579 -2.451 1.00 0.00 C ATOM 535 C PRO A 33 2.387 8.049 -3.875 1.00 0.00 C ATOM 536 O PRO A 33 2.883 8.745 -4.738 1.00 0.00 O ATOM 537 CB PRO A 33 0.983 9.532 -2.392 1.00 0.00 C ATOM 538 CG PRO A 33 1.559 10.964 -2.514 1.00 0.00 C ATOM 539 CD PRO A 33 3.047 10.877 -2.126 1.00 0.00 C ATOM 0 HA PRO A 33 2.050 7.702 -1.817 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.281 9.325 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.436 9.412 -1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.445 11.342 -3.530 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.027 11.652 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.681 11.359 -2.870 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.240 11.371 -1.174 1.00 0.00 H new ATOM 547 N VAL A 34 2.008 6.824 -4.129 1.00 0.00 N ATOM 548 CA VAL A 34 2.186 6.265 -5.499 1.00 0.00 C ATOM 549 C VAL A 34 1.097 5.224 -5.787 1.00 0.00 C ATOM 550 O VAL A 34 0.270 5.414 -6.656 1.00 0.00 O ATOM 551 CB VAL A 34 3.562 5.612 -5.618 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.834 5.257 -7.080 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.634 6.584 -5.120 1.00 0.00 C ATOM 0 H VAL A 34 1.585 6.190 -3.450 1.00 0.00 H new ATOM 0 HA VAL A 34 2.107 7.075 -6.224 1.00 0.00 H new ATOM 0 HB VAL A 34 3.586 4.705 -5.014 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.816 4.791 -7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.071 4.563 -7.434 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.809 6.163 -7.685 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.616 6.118 -5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.610 7.492 -5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.441 6.836 -4.077 1.00 0.00 H new ATOM 563 N LYS A 35 1.084 4.127 -5.074 1.00 0.00 N ATOM 564 CA LYS A 35 0.033 3.096 -5.338 1.00 0.00 C ATOM 565 C LYS A 35 -0.150 2.193 -4.114 1.00 0.00 C ATOM 566 O LYS A 35 0.541 2.321 -3.123 1.00 0.00 O ATOM 567 CB LYS A 35 0.449 2.244 -6.538 1.00 0.00 C ATOM 568 CG LYS A 35 -0.175 2.816 -7.813 1.00 0.00 C ATOM 569 CD LYS A 35 0.916 3.031 -8.862 1.00 0.00 C ATOM 570 CE LYS A 35 0.310 2.908 -10.262 1.00 0.00 C ATOM 571 NZ LYS A 35 0.602 4.144 -11.042 1.00 0.00 N ATOM 0 H LYS A 35 1.745 3.901 -4.331 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.910 3.600 -5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.535 2.229 -6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.127 1.213 -6.394 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.934 2.134 -8.197 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.675 3.759 -7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.368 4.015 -8.735 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.710 2.296 -8.732 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.722 2.038 -10.773 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.767 2.756 -10.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.190 4.060 -11.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.189 4.966 -10.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.631 4.270 -11.121 1.00 0.00 H new ATOM 585 N ARG A 36 -1.082 1.275 -4.185 1.00 0.00 N ATOM 586 CA ARG A 36 -1.323 0.350 -3.040 1.00 0.00 C ATOM 587 C ARG A 36 -2.083 -0.885 -3.540 1.00 0.00 C ATOM 588 O ARG A 36 -2.809 -0.824 -4.512 1.00 0.00 O ATOM 589 CB ARG A 36 -2.156 1.062 -1.970 1.00 0.00 C ATOM 590 CG ARG A 36 -2.048 0.298 -0.648 1.00 0.00 C ATOM 591 CD ARG A 36 -3.094 0.824 0.336 1.00 0.00 C ATOM 592 NE ARG A 36 -2.789 0.318 1.704 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.545 1.158 2.671 1.00 0.00 C ATOM 594 NH1 ARG A 36 -3.177 2.300 2.720 1.00 0.00 N ATOM 595 NH2 ARG A 36 -1.670 0.858 3.591 1.00 0.00 N ATOM 0 H ARG A 36 -1.688 1.128 -4.992 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.369 0.046 -2.610 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.804 2.085 -1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.198 1.121 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.199 -0.768 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.049 0.415 -0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.097 1.914 0.332 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.090 0.502 0.031 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.771 -0.686 1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.862 2.535 2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.986 2.957 3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.176 -0.034 3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.479 1.515 4.347 1.00 0.00 H new ATOM 609 N GLY A 37 -1.924 -2.005 -2.885 1.00 0.00 N ATOM 610 CA GLY A 37 -2.642 -3.236 -3.329 1.00 0.00 C ATOM 611 C GLY A 37 -2.698 -4.247 -2.179 1.00 0.00 C ATOM 612 O GLY A 37 -2.296 -3.963 -1.069 1.00 0.00 O ATOM 0 H GLY A 37 -1.330 -2.121 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.652 -2.983 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.133 -3.675 -4.187 1.00 0.00 H new ATOM 616 N CYS A 38 -3.193 -5.430 -2.441 1.00 0.00 N ATOM 617 CA CYS A 38 -3.274 -6.462 -1.366 1.00 0.00 C ATOM 618 C CYS A 38 -1.909 -7.134 -1.205 1.00 0.00 C ATOM 619 O CYS A 38 -0.961 -6.798 -1.884 1.00 0.00 O ATOM 620 CB CYS A 38 -4.318 -7.514 -1.747 1.00 0.00 C ATOM 621 SG CYS A 38 -5.884 -6.695 -2.138 1.00 0.00 S ATOM 0 H CYS A 38 -3.544 -5.725 -3.352 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.561 -5.989 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.973 -8.091 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.458 -8.217 -0.926 1.00 0.00 H new ATOM 626 N ILE A 39 -1.798 -8.080 -0.309 1.00 0.00 N ATOM 627 CA ILE A 39 -0.486 -8.761 -0.112 1.00 0.00 C ATOM 628 C ILE A 39 -0.699 -10.115 0.574 1.00 0.00 C ATOM 629 O ILE A 39 -1.698 -10.352 1.222 1.00 0.00 O ATOM 630 CB ILE A 39 0.419 -7.864 0.754 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.266 -6.973 -0.153 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.354 -8.710 1.630 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.311 -6.246 0.693 1.00 0.00 C ATOM 0 H ILE A 39 -2.555 -8.408 0.291 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.011 -8.932 -1.078 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.216 -7.257 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.755 -7.574 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.632 -6.252 -0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.982 -8.053 2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.761 -9.346 2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.984 -9.332 0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.919 -5.608 0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.810 -5.634 1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.950 -6.977 1.189 1.00 0.00 H new ATOM 645 N ASP A 40 0.258 -10.992 0.443 1.00 0.00 N ATOM 646 CA ASP A 40 0.159 -12.329 1.091 1.00 0.00 C ATOM 647 C ASP A 40 1.415 -12.549 1.939 1.00 0.00 C ATOM 648 O ASP A 40 1.365 -13.112 3.015 1.00 0.00 O ATOM 649 CB ASP A 40 0.067 -13.415 0.017 1.00 0.00 C ATOM 650 CG ASP A 40 -0.524 -14.690 0.624 1.00 0.00 C ATOM 651 OD1 ASP A 40 0.227 -15.437 1.229 1.00 0.00 O ATOM 652 OD2 ASP A 40 -1.717 -14.895 0.474 1.00 0.00 O ATOM 0 H ASP A 40 1.113 -10.837 -0.091 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.731 -12.377 1.719 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.555 -13.071 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.056 -13.620 -0.393 1.00 0.00 H new ATOM 657 N VAL A 41 2.540 -12.091 1.458 1.00 0.00 N ATOM 658 CA VAL A 41 3.812 -12.246 2.218 1.00 0.00 C ATOM 659 C VAL A 41 4.595 -10.935 2.126 1.00 0.00 C ATOM 660 O VAL A 41 5.055 -10.552 1.069 1.00 0.00 O ATOM 661 CB VAL A 41 4.639 -13.381 1.609 1.00 0.00 C ATOM 662 CG1 VAL A 41 4.072 -14.728 2.060 1.00 0.00 C ATOM 663 CG2 VAL A 41 4.579 -13.289 0.082 1.00 0.00 C ATOM 0 H VAL A 41 2.632 -11.612 0.562 1.00 0.00 H new ATOM 0 HA VAL A 41 3.598 -12.482 3.260 1.00 0.00 H new ATOM 0 HB VAL A 41 5.674 -13.295 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.662 -15.535 1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.112 -14.794 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.037 -14.816 1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.167 -14.096 -0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.544 -13.375 -0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.984 -12.330 -0.241 1.00 0.00 H new ATOM 673 N CYS A 42 4.739 -10.234 3.218 1.00 0.00 N ATOM 674 CA CYS A 42 5.479 -8.941 3.176 1.00 0.00 C ATOM 675 C CYS A 42 6.834 -9.085 3.880 1.00 0.00 C ATOM 676 O CYS A 42 6.909 -9.021 5.091 1.00 0.00 O ATOM 677 CB CYS A 42 4.652 -7.867 3.888 1.00 0.00 C ATOM 678 SG CYS A 42 5.494 -6.270 3.756 1.00 0.00 S ATOM 0 H CYS A 42 4.378 -10.500 4.134 1.00 0.00 H new ATOM 0 HA CYS A 42 5.646 -8.657 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.659 -7.804 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.516 -8.133 4.936 1.00 0.00 H new ATOM 683 N PRO A 43 7.869 -9.265 3.096 1.00 0.00 N ATOM 684 CA PRO A 43 9.241 -9.407 3.614 1.00 0.00 C ATOM 685 C PRO A 43 9.808 -8.031 3.978 1.00 0.00 C ATOM 686 O PRO A 43 9.073 -7.092 4.218 1.00 0.00 O ATOM 687 CB PRO A 43 10.005 -10.024 2.439 1.00 0.00 C ATOM 688 CG PRO A 43 9.201 -9.676 1.165 1.00 0.00 C ATOM 689 CD PRO A 43 7.768 -9.346 1.624 1.00 0.00 C ATOM 0 HA PRO A 43 9.305 -10.013 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.017 -9.624 2.381 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.095 -11.104 2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.646 -8.827 0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.201 -10.513 0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.419 -8.406 1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.063 -10.118 1.315 1.00 0.00 H new ATOM 697 N LYS A 44 11.106 -7.897 4.021 1.00 0.00 N ATOM 698 CA LYS A 44 11.705 -6.577 4.368 1.00 0.00 C ATOM 699 C LYS A 44 11.371 -5.560 3.274 1.00 0.00 C ATOM 700 O LYS A 44 10.541 -5.799 2.421 1.00 0.00 O ATOM 701 CB LYS A 44 13.224 -6.720 4.488 1.00 0.00 C ATOM 702 CG LYS A 44 13.838 -6.876 3.095 1.00 0.00 C ATOM 703 CD LYS A 44 15.218 -7.526 3.213 1.00 0.00 C ATOM 704 CE LYS A 44 15.148 -8.966 2.702 1.00 0.00 C ATOM 705 NZ LYS A 44 14.974 -9.896 3.854 1.00 0.00 N ATOM 0 H LYS A 44 11.776 -8.643 3.831 1.00 0.00 H new ATOM 0 HA LYS A 44 11.298 -6.233 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.643 -5.845 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.470 -7.585 5.104 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.190 -7.487 2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.923 -5.902 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.949 -6.959 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.551 -7.513 4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.318 -9.075 2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 44 16.058 -9.214 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.926 -10.875 3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.780 -9.798 4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.094 -9.664 4.357 1.00 0.00 H new ATOM 719 N ASN A 45 12.017 -4.426 3.292 1.00 0.00 N ATOM 720 CA ASN A 45 11.744 -3.392 2.255 1.00 0.00 C ATOM 721 C ASN A 45 13.058 -2.984 1.584 1.00 0.00 C ATOM 722 O ASN A 45 14.127 -3.380 2.005 1.00 0.00 O ATOM 723 CB ASN A 45 11.103 -2.167 2.912 1.00 0.00 C ATOM 724 CG ASN A 45 9.855 -2.596 3.686 1.00 0.00 C ATOM 725 OD1 ASN A 45 8.782 -2.689 3.125 1.00 0.00 O ATOM 726 ND2 ASN A 45 9.950 -2.861 4.960 1.00 0.00 N ATOM 0 H ASN A 45 12.724 -4.171 3.982 1.00 0.00 H new ATOM 0 HA ASN A 45 11.065 -3.798 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.814 -1.688 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.838 -1.431 2.153 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.123 -3.146 5.485 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.851 -2.783 5.431 1.00 0.00 H new ATOM 733 N SER A 46 12.988 -2.196 0.546 1.00 0.00 N ATOM 734 CA SER A 46 14.235 -1.767 -0.148 1.00 0.00 C ATOM 735 C SER A 46 14.329 -0.241 -0.130 1.00 0.00 C ATOM 736 O SER A 46 13.561 0.431 0.531 1.00 0.00 O ATOM 737 CB SER A 46 14.208 -2.257 -1.595 1.00 0.00 C ATOM 738 OG SER A 46 13.804 -3.620 -1.622 1.00 0.00 O ATOM 0 H SER A 46 12.122 -1.831 0.149 1.00 0.00 H new ATOM 0 HA SER A 46 15.099 -2.191 0.364 1.00 0.00 H new ATOM 0 HB2 SER A 46 13.520 -1.650 -2.184 1.00 0.00 H new ATOM 0 HB3 SER A 46 15.194 -2.149 -2.046 1.00 0.00 H new ATOM 0 HG SER A 46 13.784 -3.937 -2.549 1.00 0.00 H new ATOM 744 N ALA A 47 15.264 0.313 -0.853 1.00 0.00 N ATOM 745 CA ALA A 47 15.406 1.795 -0.880 1.00 0.00 C ATOM 746 C ALA A 47 14.873 2.334 -2.211 1.00 0.00 C ATOM 747 O ALA A 47 15.017 3.500 -2.519 1.00 0.00 O ATOM 748 CB ALA A 47 16.882 2.169 -0.733 1.00 0.00 C ATOM 0 H ALA A 47 15.936 -0.198 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 47 14.838 2.230 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.986 3.254 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.262 1.785 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.451 1.735 -1.555 1.00 0.00 H new ATOM 754 N LEU A 48 14.260 1.494 -3.000 1.00 0.00 N ATOM 755 CA LEU A 48 13.721 1.961 -4.309 1.00 0.00 C ATOM 756 C LEU A 48 12.195 2.030 -4.240 1.00 0.00 C ATOM 757 O LEU A 48 11.577 2.894 -4.830 1.00 0.00 O ATOM 758 CB LEU A 48 14.141 0.987 -5.411 1.00 0.00 C ATOM 759 CG LEU A 48 15.640 0.702 -5.301 1.00 0.00 C ATOM 760 CD1 LEU A 48 15.999 -0.495 -6.183 1.00 0.00 C ATOM 761 CD2 LEU A 48 16.428 1.929 -5.764 1.00 0.00 C ATOM 0 H LEU A 48 14.109 0.506 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 48 14.117 2.952 -4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 48 13.577 0.058 -5.324 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.912 1.409 -6.390 1.00 0.00 H new ATOM 0 HG LEU A 48 15.891 0.478 -4.264 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.067 -0.698 -6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.438 -1.370 -5.854 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.748 -0.271 -7.220 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.496 1.726 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.176 2.153 -6.801 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.174 2.783 -5.136 1.00 0.00 H new ATOM 773 N VAL A 49 11.577 1.129 -3.525 1.00 0.00 N ATOM 774 CA VAL A 49 10.090 1.154 -3.422 1.00 0.00 C ATOM 775 C VAL A 49 9.680 1.172 -1.952 1.00 0.00 C ATOM 776 O VAL A 49 10.070 0.321 -1.179 1.00 0.00 O ATOM 777 CB VAL A 49 9.503 -0.094 -4.087 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.752 -0.038 -5.593 1.00 0.00 C ATOM 779 CG2 VAL A 49 10.166 -1.344 -3.502 1.00 0.00 C ATOM 0 H VAL A 49 12.036 0.379 -3.009 1.00 0.00 H new ATOM 0 HA VAL A 49 9.714 2.046 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 49 8.430 -0.133 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.333 -0.927 -6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.276 0.851 -6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.825 0.003 -5.783 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.748 -2.233 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.240 -1.306 -3.685 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.983 -1.384 -2.428 1.00 0.00 H new ATOM 789 N LYS A 50 8.884 2.127 -1.559 1.00 0.00 N ATOM 790 CA LYS A 50 8.444 2.178 -0.141 1.00 0.00 C ATOM 791 C LYS A 50 7.311 1.174 0.055 1.00 0.00 C ATOM 792 O LYS A 50 6.164 1.443 -0.241 1.00 0.00 O ATOM 793 CB LYS A 50 7.951 3.581 0.198 1.00 0.00 C ATOM 794 CG LYS A 50 8.866 4.206 1.253 1.00 0.00 C ATOM 795 CD LYS A 50 9.039 3.231 2.420 1.00 0.00 C ATOM 796 CE LYS A 50 8.836 3.974 3.740 1.00 0.00 C ATOM 797 NZ LYS A 50 7.379 4.186 3.973 1.00 0.00 N ATOM 0 H LYS A 50 8.522 2.870 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 50 9.279 1.931 0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.938 4.200 -0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.927 3.538 0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.836 4.442 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.441 5.144 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.321 2.415 2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.033 2.785 2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.267 3.402 4.562 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.354 4.933 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.195 5.199 4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.843 3.855 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.081 3.652 4.814 1.00 0.00 H new ATOM 811 N TYR A 51 7.636 0.011 0.537 1.00 0.00 N ATOM 812 CA TYR A 51 6.599 -1.038 0.743 1.00 0.00 C ATOM 813 C TYR A 51 5.981 -0.895 2.134 1.00 0.00 C ATOM 814 O TYR A 51 6.456 -1.474 3.090 1.00 0.00 O ATOM 815 CB TYR A 51 7.257 -2.415 0.629 1.00 0.00 C ATOM 816 CG TYR A 51 6.843 -3.078 -0.663 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.187 -2.502 -1.892 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.120 -4.275 -0.629 1.00 0.00 C ATOM 819 CE1 TYR A 51 6.804 -3.124 -3.086 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.738 -4.897 -1.822 1.00 0.00 C ATOM 821 CZ TYR A 51 6.080 -4.323 -3.052 1.00 0.00 C ATOM 822 OH TYR A 51 5.704 -4.936 -4.229 1.00 0.00 O ATOM 0 H TYR A 51 8.583 -0.262 0.800 1.00 0.00 H new ATOM 0 HA TYR A 51 5.819 -0.928 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.342 -2.313 0.664 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.968 -3.037 1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.747 -1.579 -1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.857 -4.719 0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.067 -2.679 -4.034 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.179 -5.821 -1.794 1.00 0.00 H new ATOM 0 HH TYR A 51 5.210 -5.758 -4.027 1.00 0.00 H new ATOM 832 N VAL A 52 4.918 -0.145 2.262 1.00 0.00 N ATOM 833 CA VAL A 52 4.286 -0.005 3.607 1.00 0.00 C ATOM 834 C VAL A 52 3.141 -1.014 3.724 1.00 0.00 C ATOM 835 O VAL A 52 2.000 -0.710 3.442 1.00 0.00 O ATOM 836 CB VAL A 52 3.755 1.420 3.797 1.00 0.00 C ATOM 837 CG1 VAL A 52 4.910 2.415 3.685 1.00 0.00 C ATOM 838 CG2 VAL A 52 2.709 1.734 2.726 1.00 0.00 C ATOM 0 H VAL A 52 4.466 0.369 1.506 1.00 0.00 H new ATOM 0 HA VAL A 52 5.028 -0.200 4.381 1.00 0.00 H new ATOM 0 HB VAL A 52 3.296 1.501 4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.532 3.428 3.820 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.652 2.199 4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.371 2.328 2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.336 2.748 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.162 1.649 1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.882 1.029 2.808 1.00 0.00 H new ATOM 848 N CYS A 53 3.443 -2.223 4.122 1.00 0.00 N ATOM 849 CA CYS A 53 2.381 -3.266 4.238 1.00 0.00 C ATOM 850 C CYS A 53 1.873 -3.353 5.677 1.00 0.00 C ATOM 851 O CYS A 53 2.529 -2.937 6.612 1.00 0.00 O ATOM 852 CB CYS A 53 2.956 -4.622 3.824 1.00 0.00 C ATOM 853 SG CYS A 53 4.369 -5.025 4.882 1.00 0.00 S ATOM 0 H CYS A 53 4.382 -2.533 4.372 1.00 0.00 H new ATOM 0 HA CYS A 53 1.551 -2.997 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.192 -5.395 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 53 3.266 -4.594 2.779 1.00 0.00 H new ATOM 858 N CYS A 54 0.701 -3.902 5.854 1.00 0.00 N ATOM 859 CA CYS A 54 0.128 -4.036 7.222 1.00 0.00 C ATOM 860 C CYS A 54 -0.979 -5.091 7.193 1.00 0.00 C ATOM 861 O CYS A 54 -1.464 -5.467 6.140 1.00 0.00 O ATOM 862 CB CYS A 54 -0.451 -2.696 7.684 1.00 0.00 C ATOM 863 SG CYS A 54 -0.771 -1.638 6.249 1.00 0.00 S ATOM 0 H CYS A 54 0.113 -4.265 5.104 1.00 0.00 H new ATOM 0 HA CYS A 54 0.912 -4.337 7.917 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -1.375 -2.861 8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.245 -2.203 8.363 1.00 0.00 H new ATOM 868 N ASN A 55 -1.382 -5.573 8.337 1.00 0.00 N ATOM 869 CA ASN A 55 -2.454 -6.605 8.365 1.00 0.00 C ATOM 870 C ASN A 55 -3.554 -6.179 9.354 1.00 0.00 C ATOM 871 O ASN A 55 -4.578 -6.822 9.471 1.00 0.00 O ATOM 872 CB ASN A 55 -1.827 -7.962 8.755 1.00 0.00 C ATOM 873 CG ASN A 55 -2.531 -8.584 9.965 1.00 0.00 C ATOM 874 OD1 ASN A 55 -3.741 -9.052 9.820 1.00 0.00 O flip ATOM 875 ND2 ASN A 55 -1.977 -8.645 11.045 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.017 -5.298 9.249 1.00 0.00 H new ATOM 0 HA ASN A 55 -2.915 -6.708 7.383 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -1.885 -8.646 7.909 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.770 -7.823 8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.032 -8.278 11.155 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.458 -9.063 11.842 1.00 0.00 H new ATOM 882 N THR A 56 -3.355 -5.101 10.067 1.00 0.00 N ATOM 883 CA THR A 56 -4.397 -4.654 11.040 1.00 0.00 C ATOM 884 C THR A 56 -5.472 -3.849 10.309 1.00 0.00 C ATOM 885 O THR A 56 -5.218 -3.255 9.284 1.00 0.00 O ATOM 886 CB THR A 56 -3.756 -3.780 12.118 1.00 0.00 C ATOM 887 OG1 THR A 56 -3.140 -2.653 11.508 1.00 0.00 O ATOM 888 CG2 THR A 56 -2.706 -4.591 12.877 1.00 0.00 C ATOM 0 H THR A 56 -2.522 -4.514 10.019 1.00 0.00 H new ATOM 0 HA THR A 56 -4.850 -5.530 11.505 1.00 0.00 H new ATOM 0 HB THR A 56 -4.522 -3.441 12.815 1.00 0.00 H new ATOM 0 HG1 THR A 56 -2.730 -2.091 12.198 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.250 -3.967 13.645 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.181 -5.454 13.345 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.938 -4.932 12.183 1.00 0.00 H new ATOM 896 N ASP A 57 -6.670 -3.834 10.831 1.00 0.00 N ATOM 897 CA ASP A 57 -7.777 -3.077 10.170 1.00 0.00 C ATOM 898 C ASP A 57 -7.365 -1.623 9.935 1.00 0.00 C ATOM 899 O ASP A 57 -7.643 -0.743 10.726 1.00 0.00 O ATOM 900 CB ASP A 57 -9.017 -3.109 11.059 1.00 0.00 C ATOM 901 CG ASP A 57 -9.270 -4.540 11.540 1.00 0.00 C ATOM 902 OD1 ASP A 57 -8.664 -5.447 10.991 1.00 0.00 O ATOM 903 OD2 ASP A 57 -10.065 -4.706 12.450 1.00 0.00 O ATOM 0 H ASP A 57 -6.932 -4.316 11.691 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.995 -3.544 9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.881 -2.446 11.914 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -9.882 -2.742 10.506 1.00 0.00 H new ATOM 908 N ARG A 58 -6.721 -1.374 8.837 1.00 0.00 N ATOM 909 CA ARG A 58 -6.289 0.007 8.487 1.00 0.00 C ATOM 910 C ARG A 58 -5.968 0.003 7.000 1.00 0.00 C ATOM 911 O ARG A 58 -6.360 0.875 6.249 1.00 0.00 O ATOM 912 CB ARG A 58 -5.048 0.395 9.295 1.00 0.00 C ATOM 913 CG ARG A 58 -3.860 -0.471 8.869 1.00 0.00 C ATOM 914 CD ARG A 58 -2.701 -0.262 9.846 1.00 0.00 C ATOM 915 NE ARG A 58 -1.918 0.939 9.437 1.00 0.00 N ATOM 916 CZ ARG A 58 -1.472 1.766 10.344 1.00 0.00 C ATOM 917 NH1 ARG A 58 -0.350 1.514 10.961 1.00 0.00 N ATOM 918 NH2 ARG A 58 -2.147 2.844 10.634 1.00 0.00 N ATOM 0 H ARG A 58 -6.468 -2.084 8.149 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.071 0.731 8.716 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.816 1.449 9.139 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.241 0.265 10.360 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -4.150 -1.522 8.851 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.549 -0.209 7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.083 -0.133 10.859 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.058 -1.142 9.858 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.731 1.115 8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.178 0.671 10.735 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.001 2.160 11.669 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.024 3.042 10.152 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.798 3.489 11.343 1.00 0.00 H new ATOM 932 N CYS A 59 -5.267 -1.011 6.582 1.00 0.00 N ATOM 933 CA CYS A 59 -4.905 -1.156 5.151 1.00 0.00 C ATOM 934 C CYS A 59 -5.247 -2.581 4.702 1.00 0.00 C ATOM 935 O CYS A 59 -5.541 -2.821 3.557 1.00 0.00 O ATOM 936 CB CYS A 59 -3.406 -0.905 4.967 1.00 0.00 C ATOM 937 SG CYS A 59 -2.479 -2.377 5.469 1.00 0.00 S ATOM 0 H CYS A 59 -4.924 -1.759 7.185 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.459 -0.432 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.192 -0.666 3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.095 -0.046 5.562 1.00 0.00 H new ATOM 942 N ASN A 60 -5.213 -3.531 5.598 1.00 0.00 N ATOM 943 CA ASN A 60 -5.535 -4.932 5.210 1.00 0.00 C ATOM 944 C ASN A 60 -7.049 -5.100 5.103 1.00 0.00 C ATOM 945 O ASN A 60 -7.749 -4.580 5.956 1.00 0.00 O ATOM 946 CB ASN A 60 -4.964 -5.896 6.260 1.00 0.00 C ATOM 947 CG ASN A 60 -5.929 -6.036 7.441 1.00 0.00 C ATOM 948 OD1 ASN A 60 -6.429 -4.966 7.994 1.00 0.00 O flip ATOM 949 ND2 ASN A 60 -6.234 -7.134 7.863 1.00 0.00 N flip ATOM 950 OXT ASN A 60 -7.479 -5.744 4.162 1.00 0.00 O ATOM 0 H ASN A 60 -4.976 -3.396 6.581 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.088 -5.157 4.242 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.789 -6.872 5.808 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.000 -5.530 6.612 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.844 -7.972 7.432 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.880 -7.217 8.648 1.00 0.00 H new