USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot -45:sc= -0.782! USER MOD Set 1.3: A 47 ASN : amide:sc= -2.07! C(o=-2.9!,f=-4.2!) USER MOD Set 2.1: A 23 THR OG1 : rot 46:sc= 0.677 USER MOD Set 2.2: A 46 ASN : amide:sc= -4.23! C(o=-3.5!,f=-6.1!) USER MOD Set 2.3: A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -144:sc= -4.82! (180deg=-7.87!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.209 K(o=-0.21,f=-3!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -0.0629 (180deg=-0.571) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.13! C(o=-3.3!,f=-2.1!) USER MOD Single : A 16 MET CE :methyl 177:sc= -1.33 (180deg=-1.39) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc=-0.000463 (180deg=-0.191) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.743 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.29 K(o=-2.3,f=-6.2!) USER MOD Single : A 35 GLN : amide:sc= -13! C(o=-13!,f=-13!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -62:sc= 0.762! USER MOD Single : A 51 SER OG : rot -66:sc= 1.15 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0209 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.542 -5.774 -7.597 1.00 0.00 N ATOM 23 CA LYS A 2 3.113 -6.184 -6.321 1.00 0.00 C ATOM 24 C LYS A 2 3.504 -4.966 -5.493 1.00 0.00 C ATOM 25 O LYS A 2 3.582 -3.850 -6.008 1.00 0.00 O ATOM 26 CB LYS A 2 4.343 -7.062 -6.558 1.00 0.00 C ATOM 27 CG LYS A 2 5.392 -6.275 -7.349 1.00 0.00 C ATOM 28 CD LYS A 2 5.669 -6.977 -8.680 1.00 0.00 C ATOM 29 CE LYS A 2 6.985 -6.464 -9.266 1.00 0.00 C ATOM 30 NZ LYS A 2 7.408 -5.235 -8.538 1.00 0.00 N ATOM 0 HA LYS A 2 2.362 -6.753 -5.773 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.760 -7.386 -5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.060 -7.962 -7.105 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.039 -5.260 -7.529 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.313 -6.195 -6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.722 -8.055 -8.530 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.852 -6.792 -9.377 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.755 -7.231 -9.184 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.863 -6.247 -10.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.857 -4.574 -9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.576 -4.782 -8.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.086 -5.490 -7.792 1.00 0.00 H new ATOM 44 N CYS A 3 3.746 -5.190 -4.209 1.00 0.00 N ATOM 45 CA CYS A 3 4.127 -4.108 -3.311 1.00 0.00 C ATOM 46 C CYS A 3 4.680 -4.675 -2.008 1.00 0.00 C ATOM 47 O CYS A 3 4.975 -5.867 -1.916 1.00 0.00 O ATOM 48 CB CYS A 3 2.914 -3.222 -3.017 1.00 0.00 C ATOM 49 SG CYS A 3 2.732 -1.991 -4.332 1.00 0.00 S ATOM 0 H CYS A 3 3.686 -6.107 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 3 4.900 -3.509 -3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.013 -3.832 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.038 -2.726 -2.054 1.00 0.00 H new ATOM 54 N TYR A 4 4.817 -3.818 -1.004 1.00 0.00 N ATOM 55 CA TYR A 4 5.334 -4.249 0.286 1.00 0.00 C ATOM 56 C TYR A 4 4.190 -4.648 1.207 1.00 0.00 C ATOM 57 O TYR A 4 3.637 -3.819 1.929 1.00 0.00 O ATOM 58 CB TYR A 4 6.145 -3.126 0.924 1.00 0.00 C ATOM 59 CG TYR A 4 7.535 -3.128 0.340 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.456 -4.105 0.733 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.901 -2.157 -0.599 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.743 -4.112 0.187 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.189 -2.162 -1.145 1.00 0.00 C ATOM 64 CZ TYR A 4 10.111 -3.140 -0.752 1.00 0.00 C ATOM 65 OH TYR A 4 11.382 -3.147 -1.290 1.00 0.00 O ATOM 0 H TYR A 4 4.579 -2.828 -1.058 1.00 0.00 H new ATOM 0 HA TYR A 4 5.980 -5.114 0.132 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.663 -2.165 0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.191 -3.262 2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.173 -4.854 1.458 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.189 -1.404 -0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.454 -4.867 0.489 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.472 -1.412 -1.869 1.00 0.00 H new ATOM 0 HH TYR A 4 11.472 -2.407 -1.926 1.00 0.00 H new ATOM 75 N GLN A 5 3.842 -5.926 1.168 1.00 0.00 N ATOM 76 CA GLN A 5 2.759 -6.441 1.996 1.00 0.00 C ATOM 77 C GLN A 5 3.307 -7.024 3.294 1.00 0.00 C ATOM 78 O GLN A 5 2.709 -6.867 4.358 1.00 0.00 O ATOM 79 CB GLN A 5 1.990 -7.520 1.231 1.00 0.00 C ATOM 80 CG GLN A 5 0.566 -7.619 1.778 1.00 0.00 C ATOM 81 CD GLN A 5 0.033 -9.034 1.585 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.776 -9.929 1.181 1.00 0.00 O ATOM 83 NE2 GLN A 5 -1.218 -9.292 1.852 1.00 0.00 N ATOM 0 H GLN A 5 4.291 -6.624 0.575 1.00 0.00 H new ATOM 0 HA GLN A 5 2.087 -5.618 2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.966 -7.280 0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.496 -8.480 1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.555 -7.358 2.836 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.080 -6.905 1.267 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.832 -8.549 2.187 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.582 -10.236 1.726 1.00 0.00 H new ATOM 92 N HIS A 6 4.449 -7.696 3.198 1.00 0.00 N ATOM 93 CA HIS A 6 5.071 -8.298 4.371 1.00 0.00 C ATOM 94 C HIS A 6 6.535 -7.881 4.471 1.00 0.00 C ATOM 95 O HIS A 6 7.401 -8.693 4.797 1.00 0.00 O ATOM 96 CB HIS A 6 4.977 -9.823 4.288 1.00 0.00 C ATOM 97 CG HIS A 6 4.851 -10.396 5.673 1.00 0.00 C ATOM 98 ND1 HIS A 6 5.888 -11.082 6.286 1.00 0.00 N ATOM 99 CD2 HIS A 6 3.817 -10.396 6.576 1.00 0.00 C ATOM 100 CE1 HIS A 6 5.459 -11.463 7.503 1.00 0.00 C ATOM 101 NE2 HIS A 6 4.202 -11.070 7.731 1.00 0.00 N ATOM 0 H HIS A 6 4.960 -7.837 2.326 1.00 0.00 H new ATOM 0 HA HIS A 6 4.543 -7.951 5.259 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.117 -10.112 3.684 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.862 -10.226 3.796 1.00 0.00 H new ATOM 0 HD2 HIS A 6 2.851 -9.942 6.414 1.00 0.00 H new ATOM 0 HE1 HIS A 6 6.057 -12.019 8.210 1.00 0.00 H new ATOM 0 HE2 HIS A 6 3.645 -11.230 8.570 1.00 0.00 H new ATOM 109 N GLY A 7 6.805 -6.610 4.188 1.00 0.00 N ATOM 110 CA GLY A 7 8.170 -6.098 4.248 1.00 0.00 C ATOM 111 C GLY A 7 8.982 -6.583 3.054 1.00 0.00 C ATOM 112 O GLY A 7 10.145 -6.214 2.889 1.00 0.00 O ATOM 0 H GLY A 7 6.103 -5.921 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.154 -5.008 4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.645 -6.424 5.173 1.00 0.00 H new ATOM 116 N LYS A 8 8.359 -7.411 2.222 1.00 0.00 N ATOM 117 CA LYS A 8 9.032 -7.943 1.044 1.00 0.00 C ATOM 118 C LYS A 8 8.159 -7.770 -0.194 1.00 0.00 C ATOM 119 O LYS A 8 7.047 -8.295 -0.259 1.00 0.00 O ATOM 120 CB LYS A 8 9.346 -9.427 1.247 1.00 0.00 C ATOM 121 CG LYS A 8 9.096 -9.808 2.709 1.00 0.00 C ATOM 122 CD LYS A 8 9.731 -11.170 3.001 1.00 0.00 C ATOM 123 CE LYS A 8 10.905 -10.993 3.967 1.00 0.00 C ATOM 124 NZ LYS A 8 10.401 -10.491 5.276 1.00 0.00 N ATOM 0 H LYS A 8 7.396 -7.726 2.341 1.00 0.00 H new ATOM 0 HA LYS A 8 9.962 -7.392 0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.723 -10.034 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.383 -9.630 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.517 -9.050 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.025 -9.845 2.908 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.990 -11.843 3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.076 -11.628 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.423 -11.942 4.105 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.629 -10.292 3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.988 -10.874 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.447 -9.452 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.416 -10.796 5.409 1.00 0.00 H new ATOM 138 N VAL A 9 8.670 -7.035 -1.175 1.00 0.00 N ATOM 139 CA VAL A 9 7.926 -6.805 -2.407 1.00 0.00 C ATOM 140 C VAL A 9 7.271 -8.098 -2.875 1.00 0.00 C ATOM 141 O VAL A 9 7.900 -8.913 -3.550 1.00 0.00 O ATOM 142 CB VAL A 9 8.863 -6.283 -3.496 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.080 -6.089 -4.794 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.458 -4.945 -3.055 1.00 0.00 C ATOM 0 H VAL A 9 9.588 -6.592 -1.142 1.00 0.00 H new ATOM 0 HA VAL A 9 7.152 -6.063 -2.212 1.00 0.00 H new ATOM 0 HB VAL A 9 9.665 -7.002 -3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.749 -5.717 -5.570 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.654 -7.042 -5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.278 -5.370 -4.631 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.127 -4.571 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.655 -4.226 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.017 -5.083 -2.129 1.00 0.00 H new ATOM 154 N VAL A 10 6.007 -8.284 -2.511 1.00 0.00 N ATOM 155 CA VAL A 10 5.286 -9.490 -2.901 1.00 0.00 C ATOM 156 C VAL A 10 3.939 -9.142 -3.526 1.00 0.00 C ATOM 157 O VAL A 10 3.421 -8.041 -3.339 1.00 0.00 O ATOM 158 CB VAL A 10 5.065 -10.386 -1.679 1.00 0.00 C ATOM 159 CG1 VAL A 10 6.382 -11.065 -1.297 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.567 -9.538 -0.505 1.00 0.00 C ATOM 0 H VAL A 10 5.466 -7.624 -1.953 1.00 0.00 H new ATOM 0 HA VAL A 10 5.887 -10.020 -3.640 1.00 0.00 H new ATOM 0 HB VAL A 10 4.321 -11.146 -1.918 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.224 -11.702 -0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.734 -11.671 -2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.127 -10.306 -1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.410 -10.177 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.309 -8.776 -0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.627 -9.057 -0.776 1.00 0.00 H new ATOM 170 N THR A 11 3.377 -10.093 -4.265 1.00 0.00 N ATOM 171 CA THR A 11 2.087 -9.886 -4.912 1.00 0.00 C ATOM 172 C THR A 11 0.957 -10.089 -3.909 1.00 0.00 C ATOM 173 O THR A 11 0.710 -11.207 -3.456 1.00 0.00 O ATOM 174 CB THR A 11 1.924 -10.865 -6.077 1.00 0.00 C ATOM 175 OG1 THR A 11 3.020 -10.721 -6.970 1.00 0.00 O ATOM 176 CG2 THR A 11 0.618 -10.571 -6.817 1.00 0.00 C ATOM 0 H THR A 11 3.792 -11.010 -4.430 1.00 0.00 H new ATOM 0 HA THR A 11 2.046 -8.865 -5.292 1.00 0.00 H new ATOM 0 HB THR A 11 1.898 -11.885 -5.693 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.919 -11.348 -7.716 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.504 -11.269 -7.646 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.222 -10.682 -6.131 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.639 -9.551 -7.202 1.00 0.00 H new ATOM 184 N CYS A 12 0.277 -9.002 -3.561 1.00 0.00 N ATOM 185 CA CYS A 12 -0.820 -9.073 -2.604 1.00 0.00 C ATOM 186 C CYS A 12 -1.897 -10.041 -3.086 1.00 0.00 C ATOM 187 O CYS A 12 -1.625 -10.941 -3.880 1.00 0.00 O ATOM 188 CB CYS A 12 -1.423 -7.683 -2.405 1.00 0.00 C ATOM 189 SG CYS A 12 -0.139 -6.436 -2.673 1.00 0.00 S ATOM 0 H CYS A 12 0.464 -8.068 -3.925 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.428 -9.438 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.248 -7.528 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.832 -7.591 -1.399 1.00 0.00 H new ATOM 194 N HIS A 13 -3.119 -9.852 -2.596 1.00 0.00 N ATOM 195 CA HIS A 13 -4.228 -10.719 -2.981 1.00 0.00 C ATOM 196 C HIS A 13 -5.520 -9.918 -3.094 1.00 0.00 C ATOM 197 O HIS A 13 -5.510 -8.758 -3.506 1.00 0.00 O ATOM 198 CB HIS A 13 -4.405 -11.830 -1.945 1.00 0.00 C ATOM 199 CG HIS A 13 -5.102 -13.004 -2.578 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.868 -13.116 -3.712 1.00 0.00 N flip ATOM 201 CD2 HIS A 13 -5.055 -14.276 -2.027 1.00 0.00 C flip ATOM 202 CE1 HIS A 13 -6.290 -14.434 -3.866 1.00 0.00 C flip ATOM 203 NE2 HIS A 13 -5.772 -15.090 -2.824 1.00 0.00 N flip ATOM 0 H HIS A 13 -3.365 -9.113 -1.937 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.000 -11.159 -3.952 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.434 -12.137 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.985 -11.463 -1.099 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.537 -14.561 -1.123 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.904 -14.839 -4.657 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.904 -16.087 -2.653 1.00 0.00 H new ATOM 211 N ARG A 14 -6.632 -10.547 -2.727 1.00 0.00 N ATOM 212 CA ARG A 14 -7.928 -9.884 -2.794 1.00 0.00 C ATOM 213 C ARG A 14 -8.039 -9.065 -4.074 1.00 0.00 C ATOM 214 O ARG A 14 -8.836 -8.131 -4.158 1.00 0.00 O ATOM 215 CB ARG A 14 -8.109 -8.965 -1.584 1.00 0.00 C ATOM 216 CG ARG A 14 -8.215 -9.805 -0.310 1.00 0.00 C ATOM 217 CD ARG A 14 -8.016 -8.905 0.910 1.00 0.00 C ATOM 218 NE ARG A 14 -6.798 -8.117 0.762 1.00 0.00 N ATOM 219 CZ ARG A 14 -5.601 -8.693 0.791 1.00 0.00 C ATOM 220 NH1 ARG A 14 -5.501 -9.982 0.966 1.00 0.00 N ATOM 221 NH2 ARG A 14 -4.524 -7.969 0.646 1.00 0.00 N ATOM 0 H ARG A 14 -6.662 -11.507 -2.383 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.707 -10.646 -2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.267 -8.277 -1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.006 -8.358 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.189 -10.291 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.464 -10.595 -0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.874 -8.243 1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.957 -9.512 1.813 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.866 -7.107 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.342 -10.548 1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.582 -10.424 0.988 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.602 -6.961 0.510 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.605 -8.411 0.668 1.00 0.00 H new ATOM 235 N ASP A 15 -7.231 -9.419 -5.069 1.00 0.00 N ATOM 236 CA ASP A 15 -7.246 -8.704 -6.339 1.00 0.00 C ATOM 237 C ASP A 15 -6.932 -7.230 -6.119 1.00 0.00 C ATOM 238 O ASP A 15 -7.746 -6.359 -6.426 1.00 0.00 O ATOM 239 CB ASP A 15 -8.617 -8.844 -7.004 1.00 0.00 C ATOM 240 CG ASP A 15 -8.479 -8.720 -8.517 1.00 0.00 C ATOM 241 OD1 ASP A 15 -7.359 -8.786 -8.998 1.00 0.00 O ATOM 242 OD2 ASP A 15 -9.494 -8.562 -9.174 1.00 0.00 O ATOM 0 H ASP A 15 -6.564 -10.189 -5.021 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.485 -9.136 -6.990 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.057 -9.808 -6.749 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.293 -8.076 -6.628 1.00 0.00 H new ATOM 247 N MET A 16 -5.750 -6.959 -5.579 1.00 0.00 N ATOM 248 CA MET A 16 -5.339 -5.587 -5.314 1.00 0.00 C ATOM 249 C MET A 16 -4.824 -4.923 -6.590 1.00 0.00 C ATOM 250 O MET A 16 -4.110 -5.539 -7.380 1.00 0.00 O ATOM 251 CB MET A 16 -4.254 -5.572 -4.226 1.00 0.00 C ATOM 252 CG MET A 16 -2.873 -5.338 -4.847 1.00 0.00 C ATOM 253 SD MET A 16 -2.724 -3.605 -5.351 1.00 0.00 S ATOM 254 CE MET A 16 -1.043 -3.703 -6.014 1.00 0.00 C ATOM 0 H MET A 16 -5.063 -7.667 -5.318 1.00 0.00 H new ATOM 0 HA MET A 16 -6.203 -5.022 -4.963 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.470 -4.788 -3.500 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.260 -6.518 -3.685 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.092 -5.587 -4.128 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.734 -5.992 -5.708 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.761 -2.738 -6.436 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.351 -3.965 -5.214 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.003 -4.465 -6.793 1.00 0.00 H new ATOM 264 N LYS A 17 -5.192 -3.661 -6.778 1.00 0.00 N ATOM 265 CA LYS A 17 -4.761 -2.915 -7.955 1.00 0.00 C ATOM 266 C LYS A 17 -4.115 -1.598 -7.536 1.00 0.00 C ATOM 267 O LYS A 17 -3.617 -0.843 -8.372 1.00 0.00 O ATOM 268 CB LYS A 17 -5.957 -2.635 -8.867 1.00 0.00 C ATOM 269 CG LYS A 17 -5.473 -2.466 -10.308 1.00 0.00 C ATOM 270 CD LYS A 17 -6.675 -2.455 -11.254 1.00 0.00 C ATOM 271 CE LYS A 17 -6.202 -2.161 -12.679 1.00 0.00 C ATOM 272 NZ LYS A 17 -5.836 -0.720 -12.794 1.00 0.00 N ATOM 0 H LYS A 17 -5.784 -3.135 -6.135 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.030 -3.513 -8.498 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.673 -3.454 -8.807 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.475 -1.734 -8.538 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.911 -1.537 -10.407 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.796 -3.278 -10.573 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.186 -3.417 -11.221 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.395 -1.701 -10.936 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.343 -2.786 -12.925 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.989 -2.405 -13.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.777 -0.456 -13.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.560 -0.139 -12.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.915 -0.558 -12.339 1.00 0.00 H new ATOM 286 N PHE A 18 -4.130 -1.331 -6.233 1.00 0.00 N ATOM 287 CA PHE A 18 -3.546 -0.104 -5.704 1.00 0.00 C ATOM 288 C PHE A 18 -2.831 -0.373 -4.386 1.00 0.00 C ATOM 289 O PHE A 18 -3.328 -1.114 -3.538 1.00 0.00 O ATOM 290 CB PHE A 18 -4.640 0.938 -5.476 1.00 0.00 C ATOM 291 CG PHE A 18 -5.331 1.246 -6.783 1.00 0.00 C ATOM 292 CD1 PHE A 18 -4.609 1.814 -7.840 1.00 0.00 C ATOM 293 CD2 PHE A 18 -6.694 0.965 -6.937 1.00 0.00 C ATOM 294 CE1 PHE A 18 -5.250 2.100 -9.051 1.00 0.00 C ATOM 295 CE2 PHE A 18 -7.335 1.252 -8.149 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.613 1.820 -9.205 1.00 0.00 C ATOM 0 H PHE A 18 -4.538 -1.945 -5.528 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.825 0.271 -6.430 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.363 0.567 -4.750 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.208 1.848 -5.059 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.558 2.031 -7.721 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.251 0.527 -6.122 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.693 2.537 -9.867 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.386 1.035 -8.269 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.108 2.042 -10.139 1.00 0.00 H new ATOM 306 N CYS A 19 -1.672 0.250 -4.214 1.00 0.00 N ATOM 307 CA CYS A 19 -0.907 0.088 -2.985 1.00 0.00 C ATOM 308 C CYS A 19 -1.067 1.335 -2.126 1.00 0.00 C ATOM 309 O CYS A 19 -1.054 2.453 -2.638 1.00 0.00 O ATOM 310 CB CYS A 19 0.574 -0.138 -3.300 1.00 0.00 C ATOM 311 SG CYS A 19 0.752 -1.588 -4.369 1.00 0.00 S ATOM 0 H CYS A 19 -1.244 0.867 -4.904 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.282 -0.782 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.990 0.742 -3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.135 -0.283 -2.377 1.00 0.00 H new ATOM 316 N TYR A 20 -1.234 1.145 -0.824 1.00 0.00 N ATOM 317 CA TYR A 20 -1.415 2.281 0.069 1.00 0.00 C ATOM 318 C TYR A 20 -0.391 2.273 1.195 1.00 0.00 C ATOM 319 O TYR A 20 0.001 1.217 1.691 1.00 0.00 O ATOM 320 CB TYR A 20 -2.825 2.262 0.658 1.00 0.00 C ATOM 321 CG TYR A 20 -2.994 1.045 1.534 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.517 1.057 2.849 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.632 -0.095 1.030 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.676 -0.072 3.662 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.791 -1.224 1.842 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.313 -1.212 3.158 1.00 0.00 C ATOM 327 OH TYR A 20 -3.470 -2.325 3.959 1.00 0.00 O ATOM 0 H TYR A 20 -1.248 0.232 -0.369 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.272 3.190 -0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.999 3.167 1.239 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.564 2.251 -0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.026 1.937 3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.001 -0.103 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.307 -0.063 4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.282 -2.104 1.454 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.933 -3.027 3.456 1.00 0.00 H new ATOM 337 N HIS A 21 0.029 3.467 1.592 1.00 0.00 N ATOM 338 CA HIS A 21 1.005 3.611 2.665 1.00 0.00 C ATOM 339 C HIS A 21 0.368 4.295 3.870 1.00 0.00 C ATOM 340 O HIS A 21 0.615 5.472 4.130 1.00 0.00 O ATOM 341 CB HIS A 21 2.195 4.438 2.179 1.00 0.00 C ATOM 342 CG HIS A 21 3.451 3.945 2.842 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.619 3.716 2.132 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.738 3.631 4.147 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.546 3.284 3.006 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.062 3.213 4.249 1.00 0.00 N ATOM 0 H HIS A 21 -0.290 4.348 1.189 1.00 0.00 H new ATOM 0 HA HIS A 21 1.349 2.619 2.959 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.288 4.360 1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.038 5.492 2.410 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.042 3.698 4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.559 3.026 2.735 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.556 2.917 5.091 1.00 0.00 H new ATOM 354 N ASN A 22 -0.458 3.552 4.598 1.00 0.00 N ATOM 355 CA ASN A 22 -1.129 4.101 5.770 1.00 0.00 C ATOM 356 C ASN A 22 -0.128 4.368 6.888 1.00 0.00 C ATOM 357 O ASN A 22 0.575 3.461 7.334 1.00 0.00 O ATOM 358 CB ASN A 22 -2.200 3.127 6.263 1.00 0.00 C ATOM 359 CG ASN A 22 -2.679 3.539 7.651 1.00 0.00 C ATOM 360 OD1 ASN A 22 -2.678 2.726 8.576 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.091 4.760 7.854 1.00 0.00 N ATOM 0 H ASN A 22 -0.678 2.576 4.400 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.598 5.044 5.487 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.040 3.114 5.568 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.797 2.115 6.294 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.413 5.042 8.780 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.091 5.432 7.087 1.00 0.00 H new ATOM 368 N THR A 23 -0.071 5.617 7.339 1.00 0.00 N ATOM 369 CA THR A 23 0.848 5.989 8.408 1.00 0.00 C ATOM 370 C THR A 23 0.079 6.327 9.682 1.00 0.00 C ATOM 371 O THR A 23 0.669 6.476 10.752 1.00 0.00 O ATOM 372 CB THR A 23 1.690 7.195 7.980 1.00 0.00 C ATOM 373 OG1 THR A 23 0.832 8.274 7.637 1.00 0.00 O ATOM 374 CG2 THR A 23 2.546 6.817 6.771 1.00 0.00 C ATOM 0 H THR A 23 -0.645 6.382 6.985 1.00 0.00 H new ATOM 0 HA THR A 23 1.505 5.142 8.608 1.00 0.00 H new ATOM 0 HB THR A 23 2.339 7.495 8.803 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.140 8.373 8.324 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.145 7.675 6.467 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.205 5.990 7.036 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.899 6.516 5.947 1.00 0.00 H new ATOM 382 N GLY A 24 -1.241 6.446 9.560 1.00 0.00 N ATOM 383 CA GLY A 24 -2.077 6.766 10.712 1.00 0.00 C ATOM 384 C GLY A 24 -1.947 5.699 11.795 1.00 0.00 C ATOM 385 O GLY A 24 -0.847 5.233 12.091 1.00 0.00 O ATOM 0 H GLY A 24 -1.750 6.327 8.684 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.789 7.737 11.116 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.118 6.847 10.399 1.00 0.00 H new ATOM 557 N LEU A 34 1.846 1.278 8.150 1.00 0.00 N ATOM 558 CA LEU A 34 0.830 0.292 7.805 1.00 0.00 C ATOM 559 C LEU A 34 0.699 0.165 6.291 1.00 0.00 C ATOM 560 O LEU A 34 -0.324 0.531 5.714 1.00 0.00 O ATOM 561 CB LEU A 34 -0.518 0.705 8.400 1.00 0.00 C ATOM 562 CG LEU A 34 -0.706 0.034 9.762 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.435 0.992 10.707 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.535 -1.240 9.591 1.00 0.00 C ATOM 0 HA LEU A 34 1.131 -0.672 8.215 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.562 1.789 8.508 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.327 0.418 7.728 1.00 0.00 H new ATOM 0 HG LEU A 34 0.268 -0.218 10.180 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.569 0.514 11.677 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.846 1.901 10.829 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.410 1.244 10.289 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.670 -1.719 10.561 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.509 -0.987 9.173 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.018 -1.923 8.917 1.00 0.00 H new ATOM 576 N GLN A 35 1.742 -0.356 5.653 1.00 0.00 N ATOM 577 CA GLN A 35 1.731 -0.524 4.205 1.00 0.00 C ATOM 578 C GLN A 35 0.946 -1.773 3.817 1.00 0.00 C ATOM 579 O GLN A 35 1.143 -2.846 4.388 1.00 0.00 O ATOM 580 CB GLN A 35 3.162 -0.636 3.680 1.00 0.00 C ATOM 581 CG GLN A 35 3.197 -0.232 2.206 1.00 0.00 C ATOM 582 CD GLN A 35 2.156 -1.027 1.425 1.00 0.00 C ATOM 583 OE1 GLN A 35 2.070 -2.247 1.567 1.00 0.00 O ATOM 584 NE2 GLN A 35 1.354 -0.405 0.605 1.00 0.00 N ATOM 0 H GLN A 35 2.599 -0.667 6.111 1.00 0.00 H new ATOM 0 HA GLN A 35 1.250 0.347 3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.825 0.006 4.260 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.525 -1.657 3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.001 0.836 2.108 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.190 -0.413 1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.427 0.606 0.489 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.654 -0.930 0.080 1.00 0.00 H new ATOM 593 N GLY A 36 0.057 -1.624 2.841 1.00 0.00 N ATOM 594 CA GLY A 36 -0.755 -2.744 2.379 1.00 0.00 C ATOM 595 C GLY A 36 -1.428 -2.412 1.052 1.00 0.00 C ATOM 596 O GLY A 36 -1.493 -1.248 0.655 1.00 0.00 O ATOM 0 H GLY A 36 -0.119 -0.744 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.130 -3.629 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.512 -2.983 3.126 1.00 0.00 H new ATOM 600 N CYS A 37 -1.926 -3.437 0.370 1.00 0.00 N ATOM 601 CA CYS A 37 -2.590 -3.232 -0.912 1.00 0.00 C ATOM 602 C CYS A 37 -4.099 -3.397 -0.773 1.00 0.00 C ATOM 603 O CYS A 37 -4.585 -3.955 0.210 1.00 0.00 O ATOM 604 CB CYS A 37 -2.063 -4.231 -1.940 1.00 0.00 C ATOM 605 SG CYS A 37 -0.551 -4.999 -1.315 1.00 0.00 S ATOM 0 H CYS A 37 -1.884 -4.408 0.679 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.377 -2.217 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.815 -4.994 -2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.863 -3.725 -2.885 1.00 0.00 H new ATOM 610 N SER A 38 -4.833 -2.906 -1.766 1.00 0.00 N ATOM 611 CA SER A 38 -6.289 -3.004 -1.743 1.00 0.00 C ATOM 612 C SER A 38 -6.867 -2.789 -3.137 1.00 0.00 C ATOM 613 O SER A 38 -6.235 -2.171 -3.994 1.00 0.00 O ATOM 614 CB SER A 38 -6.863 -1.962 -0.784 1.00 0.00 C ATOM 615 OG SER A 38 -7.990 -2.510 -0.113 1.00 0.00 O ATOM 0 H SER A 38 -4.449 -2.441 -2.589 1.00 0.00 H new ATOM 0 HA SER A 38 -6.562 -4.003 -1.403 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.106 -1.661 -0.060 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.153 -1.066 -1.333 1.00 0.00 H new ATOM 0 HG SER A 38 -8.359 -1.844 0.504 1.00 0.00 H new ATOM 621 N SER A 39 -8.075 -3.298 -3.357 1.00 0.00 N ATOM 622 CA SER A 39 -8.732 -3.151 -4.650 1.00 0.00 C ATOM 623 C SER A 39 -9.122 -1.695 -4.882 1.00 0.00 C ATOM 624 O SER A 39 -8.933 -1.156 -5.973 1.00 0.00 O ATOM 625 CB SER A 39 -9.980 -4.032 -4.707 1.00 0.00 C ATOM 626 OG SER A 39 -10.868 -3.524 -5.694 1.00 0.00 O ATOM 0 H SER A 39 -8.615 -3.812 -2.662 1.00 0.00 H new ATOM 0 HA SER A 39 -8.037 -3.461 -5.430 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.704 -5.059 -4.944 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.471 -4.050 -3.734 1.00 0.00 H new ATOM 0 HG SER A 39 -11.669 -4.087 -5.735 1.00 0.00 H new ATOM 632 N SER A 40 -9.664 -1.065 -3.846 1.00 0.00 N ATOM 633 CA SER A 40 -10.076 0.331 -3.939 1.00 0.00 C ATOM 634 C SER A 40 -9.485 1.135 -2.785 1.00 0.00 C ATOM 635 O SER A 40 -10.072 1.214 -1.706 1.00 0.00 O ATOM 636 CB SER A 40 -11.601 0.432 -3.906 1.00 0.00 C ATOM 637 OG SER A 40 -11.978 1.681 -3.341 1.00 0.00 O ATOM 0 H SER A 40 -9.828 -1.496 -2.936 1.00 0.00 H new ATOM 0 HA SER A 40 -9.709 0.738 -4.881 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.005 0.339 -4.914 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.018 -0.386 -3.319 1.00 0.00 H new ATOM 0 HG SER A 40 -11.654 1.733 -2.418 1.00 0.00 H new ATOM 643 N CYS A 41 -8.318 1.725 -3.021 1.00 0.00 N ATOM 644 CA CYS A 41 -7.652 2.517 -1.994 1.00 0.00 C ATOM 645 C CYS A 41 -8.360 3.854 -1.802 1.00 0.00 C ATOM 646 O CYS A 41 -9.078 4.321 -2.687 1.00 0.00 O ATOM 647 CB CYS A 41 -6.194 2.764 -2.388 1.00 0.00 C ATOM 648 SG CYS A 41 -5.361 3.692 -1.075 1.00 0.00 S ATOM 0 H CYS A 41 -7.817 1.671 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.687 1.962 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.686 1.814 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.149 3.319 -3.325 1.00 0.00 H new ATOM 653 N SER A 42 -8.147 4.466 -0.642 1.00 0.00 N ATOM 654 CA SER A 42 -8.764 5.752 -0.342 1.00 0.00 C ATOM 655 C SER A 42 -7.692 6.816 -0.130 1.00 0.00 C ATOM 656 O SER A 42 -7.306 7.105 1.003 1.00 0.00 O ATOM 657 CB SER A 42 -9.629 5.639 0.915 1.00 0.00 C ATOM 658 OG SER A 42 -10.150 6.920 1.243 1.00 0.00 O ATOM 0 H SER A 42 -7.556 4.095 0.101 1.00 0.00 H new ATOM 0 HA SER A 42 -9.391 6.041 -1.186 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.444 4.934 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.037 5.251 1.744 1.00 0.00 H new ATOM 0 HG SER A 42 -10.706 6.851 2.047 1.00 0.00 H new ATOM 664 N GLU A 43 -7.213 7.393 -1.227 1.00 0.00 N ATOM 665 CA GLU A 43 -6.185 8.419 -1.147 1.00 0.00 C ATOM 666 C GLU A 43 -6.579 9.494 -0.140 1.00 0.00 C ATOM 667 O GLU A 43 -7.520 10.255 -0.364 1.00 0.00 O ATOM 668 CB GLU A 43 -5.973 9.053 -2.522 1.00 0.00 C ATOM 669 CG GLU A 43 -4.776 9.999 -2.464 1.00 0.00 C ATOM 670 CD GLU A 43 -4.290 10.315 -3.875 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.866 9.786 -4.811 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.349 11.081 -3.998 1.00 0.00 O ATOM 0 H GLU A 43 -7.518 7.169 -2.174 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.256 7.953 -0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.803 8.278 -3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.867 9.598 -2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.055 10.920 -1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.971 9.545 -1.887 1.00 0.00 H new ATOM 679 N THR A 44 -5.852 9.547 0.971 1.00 0.00 N ATOM 680 CA THR A 44 -6.131 10.530 2.010 1.00 0.00 C ATOM 681 C THR A 44 -4.836 11.157 2.512 1.00 0.00 C ATOM 682 O THR A 44 -3.780 10.999 1.899 1.00 0.00 O ATOM 683 CB THR A 44 -6.864 9.861 3.178 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.233 8.540 2.808 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.118 10.664 3.526 1.00 0.00 C ATOM 0 H THR A 44 -5.070 8.925 1.174 1.00 0.00 H new ATOM 0 HA THR A 44 -6.761 11.312 1.587 1.00 0.00 H new ATOM 0 HB THR A 44 -6.207 9.826 4.047 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.623 8.549 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.637 10.186 4.357 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.834 11.677 3.810 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.778 10.702 2.659 1.00 0.00 H new ATOM 693 N GLU A 45 -4.924 11.867 3.631 1.00 0.00 N ATOM 694 CA GLU A 45 -3.752 12.512 4.209 1.00 0.00 C ATOM 695 C GLU A 45 -2.914 11.499 4.979 1.00 0.00 C ATOM 696 O GLU A 45 -1.685 11.511 4.908 1.00 0.00 O ATOM 697 CB GLU A 45 -4.186 13.638 5.152 1.00 0.00 C ATOM 698 CG GLU A 45 -5.335 14.425 4.519 1.00 0.00 C ATOM 699 CD GLU A 45 -5.156 14.487 3.007 1.00 0.00 C ATOM 700 OE1 GLU A 45 -4.178 15.071 2.569 1.00 0.00 O ATOM 701 OE2 GLU A 45 -6.000 13.951 2.308 1.00 0.00 O ATOM 0 H GLU A 45 -5.789 12.010 4.153 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.152 12.928 3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.501 13.223 6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.345 14.302 5.353 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.287 13.952 4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.366 15.434 4.931 1.00 0.00 H new ATOM 708 N ASN A 46 -3.589 10.622 5.714 1.00 0.00 N ATOM 709 CA ASN A 46 -2.900 9.603 6.494 1.00 0.00 C ATOM 710 C ASN A 46 -2.774 8.315 5.690 1.00 0.00 C ATOM 711 O ASN A 46 -1.822 7.554 5.862 1.00 0.00 O ATOM 712 CB ASN A 46 -3.672 9.330 7.786 1.00 0.00 C ATOM 713 CG ASN A 46 -2.705 9.241 8.961 1.00 0.00 C ATOM 714 OD1 ASN A 46 -1.498 9.103 8.765 1.00 0.00 O ATOM 715 ND2 ASN A 46 -3.166 9.313 10.180 1.00 0.00 N ATOM 0 H ASN A 46 -4.606 10.597 5.785 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.901 9.965 6.738 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.398 10.124 7.961 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.233 8.400 7.695 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.526 9.255 10.972 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.167 9.427 10.341 1.00 0.00 H new ATOM 722 N ASN A 47 -3.742 8.077 4.811 1.00 0.00 N ATOM 723 CA ASN A 47 -3.732 6.878 3.982 1.00 0.00 C ATOM 724 C ASN A 47 -3.649 7.250 2.506 1.00 0.00 C ATOM 725 O ASN A 47 -4.657 7.577 1.879 1.00 0.00 O ATOM 726 CB ASN A 47 -4.996 6.056 4.238 1.00 0.00 C ATOM 727 CG ASN A 47 -5.254 5.120 3.062 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.655 4.048 2.979 1.00 0.00 O ATOM 729 ND2 ASN A 47 -6.114 5.463 2.143 1.00 0.00 N ATOM 0 H ASN A 47 -4.539 8.695 4.655 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.857 6.283 4.243 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.885 5.479 5.156 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.849 6.719 4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.291 4.842 1.353 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.609 6.352 2.214 1.00 0.00 H new ATOM 736 N LYS A 48 -2.440 7.198 1.956 1.00 0.00 N ATOM 737 CA LYS A 48 -2.239 7.534 0.550 1.00 0.00 C ATOM 738 C LYS A 48 -2.549 6.332 -0.339 1.00 0.00 C ATOM 739 O LYS A 48 -2.855 5.247 0.155 1.00 0.00 O ATOM 740 CB LYS A 48 -0.797 7.994 0.324 1.00 0.00 C ATOM 741 CG LYS A 48 -0.506 9.206 1.214 1.00 0.00 C ATOM 742 CD LYS A 48 0.548 8.831 2.256 1.00 0.00 C ATOM 743 CE LYS A 48 0.623 9.923 3.326 1.00 0.00 C ATOM 744 NZ LYS A 48 0.926 9.302 4.646 1.00 0.00 N ATOM 0 H LYS A 48 -1.592 6.929 2.456 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.919 8.344 0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.105 7.184 0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.646 8.253 -0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.153 10.040 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.420 9.536 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.296 7.875 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.520 8.709 1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.394 10.649 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.321 10.465 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.977 10.043 5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.175 8.626 4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.837 8.804 4.594 1.00 0.00 H new ATOM 758 N CYS A 49 -2.476 6.535 -1.650 1.00 0.00 N ATOM 759 CA CYS A 49 -2.762 5.460 -2.596 1.00 0.00 C ATOM 760 C CYS A 49 -1.791 5.496 -3.772 1.00 0.00 C ATOM 761 O CYS A 49 -1.522 6.556 -4.337 1.00 0.00 O ATOM 762 CB CYS A 49 -4.193 5.596 -3.121 1.00 0.00 C ATOM 763 SG CYS A 49 -5.355 5.602 -1.733 1.00 0.00 S ATOM 0 H CYS A 49 -2.224 7.425 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.647 4.510 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.294 6.517 -3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.423 4.772 -3.796 1.00 0.00 H new ATOM 768 N CYS A 50 -1.279 4.326 -4.141 1.00 0.00 N ATOM 769 CA CYS A 50 -0.348 4.222 -5.260 1.00 0.00 C ATOM 770 C CYS A 50 -0.989 3.437 -6.400 1.00 0.00 C ATOM 771 O CYS A 50 -2.116 2.958 -6.274 1.00 0.00 O ATOM 772 CB CYS A 50 0.938 3.521 -4.817 1.00 0.00 C ATOM 773 SG CYS A 50 2.213 4.757 -4.461 1.00 0.00 S ATOM 0 H CYS A 50 -1.492 3.439 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.105 5.227 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.747 2.915 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.282 2.843 -5.598 1.00 0.00 H new ATOM 778 N SER A 51 -0.269 3.303 -7.509 1.00 0.00 N ATOM 779 CA SER A 51 -0.793 2.569 -8.656 1.00 0.00 C ATOM 780 C SER A 51 0.342 1.967 -9.480 1.00 0.00 C ATOM 781 O SER A 51 0.214 1.790 -10.692 1.00 0.00 O ATOM 782 CB SER A 51 -1.626 3.499 -9.537 1.00 0.00 C ATOM 783 OG SER A 51 -1.999 2.813 -10.725 1.00 0.00 O ATOM 0 H SER A 51 0.667 3.687 -7.638 1.00 0.00 H new ATOM 0 HA SER A 51 -1.422 1.760 -8.284 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.515 3.828 -8.999 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.054 4.393 -9.784 1.00 0.00 H new ATOM 0 HG SER A 51 -1.199 2.623 -11.258 1.00 0.00 H new ATOM 789 N THR A 52 1.447 1.651 -8.816 1.00 0.00 N ATOM 790 CA THR A 52 2.595 1.066 -9.500 1.00 0.00 C ATOM 791 C THR A 52 3.275 0.031 -8.610 1.00 0.00 C ATOM 792 O THR A 52 3.202 0.110 -7.384 1.00 0.00 O ATOM 793 CB THR A 52 3.598 2.161 -9.872 1.00 0.00 C ATOM 794 OG1 THR A 52 2.918 3.222 -10.529 1.00 0.00 O ATOM 795 CG2 THR A 52 4.667 1.584 -10.803 1.00 0.00 C ATOM 0 H THR A 52 1.573 1.788 -7.813 1.00 0.00 H new ATOM 0 HA THR A 52 2.243 0.575 -10.407 1.00 0.00 H new ATOM 0 HB THR A 52 4.074 2.539 -8.967 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.559 3.924 -10.766 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.380 2.365 -11.067 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.189 0.771 -10.298 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.194 1.204 -11.709 1.00 0.00 H new ATOM 803 N ASP A 53 3.939 -0.939 -9.231 1.00 0.00 N ATOM 804 CA ASP A 53 4.629 -1.978 -8.475 1.00 0.00 C ATOM 805 C ASP A 53 5.827 -1.388 -7.741 1.00 0.00 C ATOM 806 O ASP A 53 6.650 -0.692 -8.336 1.00 0.00 O ATOM 807 CB ASP A 53 5.101 -3.090 -9.413 1.00 0.00 C ATOM 808 CG ASP A 53 5.134 -2.581 -10.849 1.00 0.00 C ATOM 809 OD1 ASP A 53 5.846 -1.622 -11.100 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.448 -3.156 -11.677 1.00 0.00 O ATOM 0 H ASP A 53 4.014 -1.027 -10.244 1.00 0.00 H new ATOM 0 HA ASP A 53 3.933 -2.395 -7.747 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.093 -3.431 -9.116 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.433 -3.948 -9.338 1.00 0.00 H new ATOM 815 N ARG A 54 5.918 -1.666 -6.445 1.00 0.00 N ATOM 816 CA ARG A 54 7.020 -1.150 -5.644 1.00 0.00 C ATOM 817 C ARG A 54 6.876 0.358 -5.455 1.00 0.00 C ATOM 818 O ARG A 54 7.867 1.077 -5.332 1.00 0.00 O ATOM 819 CB ARG A 54 8.354 -1.460 -6.328 1.00 0.00 C ATOM 820 CG ARG A 54 9.352 -1.984 -5.292 1.00 0.00 C ATOM 821 CD ARG A 54 10.569 -2.577 -6.004 1.00 0.00 C ATOM 822 NE ARG A 54 10.881 -1.810 -7.205 1.00 0.00 N ATOM 823 CZ ARG A 54 10.508 -2.230 -8.411 1.00 0.00 C ATOM 824 NH1 ARG A 54 9.828 -3.337 -8.539 1.00 0.00 N ATOM 825 NH2 ARG A 54 10.818 -1.530 -9.467 1.00 0.00 N ATOM 0 H ARG A 54 5.249 -2.240 -5.932 1.00 0.00 H new ATOM 0 HA ARG A 54 6.997 -1.633 -4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.208 -2.201 -7.114 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.747 -0.562 -6.805 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.663 -1.175 -4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.879 -2.742 -4.667 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.427 -2.577 -5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.372 -3.616 -6.269 1.00 0.00 H new ATOM 0 HE ARG A 54 11.396 -0.934 -7.118 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.581 -3.882 -7.713 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.543 -3.657 -9.465 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.345 -0.663 -9.367 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.533 -1.850 -10.393 1.00 0.00 H new ATOM 839 N CYS A 55 5.632 0.826 -5.431 1.00 0.00 N ATOM 840 CA CYS A 55 5.359 2.250 -5.255 1.00 0.00 C ATOM 841 C CYS A 55 5.558 2.650 -3.799 1.00 0.00 C ATOM 842 O CYS A 55 6.008 3.757 -3.502 1.00 0.00 O ATOM 843 CB CYS A 55 3.921 2.562 -5.674 1.00 0.00 C ATOM 844 SG CYS A 55 3.693 4.355 -5.780 1.00 0.00 S ATOM 0 H CYS A 55 4.800 0.244 -5.531 1.00 0.00 H new ATOM 0 HA CYS A 55 6.051 2.815 -5.879 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.704 2.100 -6.637 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.222 2.139 -4.953 1.00 0.00 H new