USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 59 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 61 ASN : amide:sc= 1.13 K(o=1.1,f=0.36) USER MOD Set 2.1: A 50 THR OG1 : rot 170:sc= -0.0517 USER MOD Set 2.2: A 52 ASN : amide:sc= -0.0588 K(o=-0.11,f=-2.3!) USER MOD Set 3.1: A 9 ASN : amide:sc= -1.99! C(o=-2.8!,f=-7.4!) USER MOD Set 3.2: A 11 SER OG : rot 93:sc= -0.841! USER MOD Single : A 0 SER OG : rot 180:sc= 0.0412 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 8 GLN : amide:sc= -2.47! C(o=-2.5!,f=-15!) USER MOD Single : A -1 GLY N :NH3+ 154:sc= 1.28 (180deg=1.12) USER MOD Single : A 10 HIS : no HD1:sc= -0.86 K(o=-0.85,f=-3.5!) USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= 0.932 (180deg=0.626) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.64 K(o=-1.6,f=-8.3!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.98! C(o=-0.98!,f=-3.3!) USER MOD Single : A 34 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.325 USER MOD Single : A 40 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 41 ASN : amide:sc= -3.38! C(o=-3.4!,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.202 X(o=-0.2,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= -0.994 (180deg=-0.994) USER MOD Single : A 55 SER OG : rot 70:sc= 0.34 USER MOD Single : A 56 SER OG : rot -68:sc= 0.131 USER MOD Single : A 57 GLN : amide:sc= -8.64! C(o=-8.6!,f=-6.7!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0.00948 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -4.465 8.690 -6.728 1.00 0.00 N ATOM 2 CA GLY A -1 -4.855 7.252 -6.737 1.00 0.00 C ATOM 3 C GLY A -1 -4.207 6.549 -7.931 1.00 0.00 C ATOM 4 O GLY A -1 -3.420 5.619 -7.767 1.00 0.00 O ATOM 0 H1 GLY A -1 -5.196 9.245 -6.239 1.00 0.00 H new ATOM 0 H2 GLY A -1 -3.557 8.800 -6.233 1.00 0.00 H new ATOM 0 H3 GLY A -1 -4.369 9.030 -7.706 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -4.542 6.775 -5.808 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -5.940 7.160 -6.793 1.00 0.00 H new ATOM 10 N SER A 0 -4.552 6.992 -9.132 1.00 0.00 N ATOM 11 CA SER A 0 -4.006 6.392 -10.339 1.00 0.00 C ATOM 12 C SER A 0 -2.685 7.063 -10.725 1.00 0.00 C ATOM 13 O SER A 0 -1.705 6.391 -11.039 1.00 0.00 O ATOM 14 CB SER A 0 -5.009 6.541 -11.477 1.00 0.00 C ATOM 15 OG SER A 0 -5.484 7.880 -11.515 1.00 0.00 O ATOM 0 H SER A 0 -5.203 7.760 -9.295 1.00 0.00 H new ATOM 0 HA SER A 0 -3.816 5.335 -10.151 1.00 0.00 H new ATOM 0 HB2 SER A 0 -4.540 6.283 -12.426 1.00 0.00 H new ATOM 0 HB3 SER A 0 -5.842 5.852 -11.335 1.00 0.00 H new ATOM 0 HG SER A 0 -6.128 7.978 -12.247 1.00 0.00 H new ATOM 21 N MET A 1 -2.669 8.387 -10.711 1.00 0.00 N ATOM 22 CA MET A 1 -1.467 9.121 -11.072 1.00 0.00 C ATOM 23 C MET A 1 -0.665 9.475 -9.819 1.00 0.00 C ATOM 24 O MET A 1 0.495 9.093 -9.681 1.00 0.00 O ATOM 25 CB MET A 1 -1.846 10.399 -11.813 1.00 0.00 C ATOM 26 CG MET A 1 -2.654 10.046 -13.057 1.00 0.00 C ATOM 27 SD MET A 1 -3.123 11.566 -13.920 1.00 0.00 S ATOM 28 CE MET A 1 -4.038 10.787 -15.272 1.00 0.00 C ATOM 0 H MET A 1 -3.466 8.970 -10.456 1.00 0.00 H new ATOM 0 HA MET A 1 -0.854 8.493 -11.719 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.428 11.051 -11.161 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.948 10.949 -12.094 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.067 9.407 -13.716 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.545 9.483 -12.778 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.425 11.556 -15.940 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.374 10.125 -15.827 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.868 10.210 -14.865 1.00 0.00 H new ATOM 38 N ALA A 2 -1.289 10.210 -8.912 1.00 0.00 N ATOM 39 CA ALA A 2 -0.620 10.608 -7.685 1.00 0.00 C ATOM 40 C ALA A 2 -0.761 9.511 -6.631 1.00 0.00 C ATOM 41 O ALA A 2 -1.862 9.216 -6.172 1.00 0.00 O ATOM 42 CB ALA A 2 -1.233 11.902 -7.162 1.00 0.00 C ATOM 0 H ALA A 2 -2.250 10.540 -9.001 1.00 0.00 H new ATOM 0 HA ALA A 2 0.438 10.767 -7.894 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.729 12.197 -6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.116 12.688 -7.908 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.293 11.747 -6.961 1.00 0.00 H new ATOM 48 N ASP A 3 0.358 8.909 -6.258 1.00 0.00 N ATOM 49 CA ASP A 3 0.343 7.849 -5.261 1.00 0.00 C ATOM 50 C ASP A 3 1.742 7.662 -4.672 1.00 0.00 C ATOM 51 O ASP A 3 2.725 7.531 -5.398 1.00 0.00 O ATOM 52 CB ASP A 3 -0.137 6.547 -5.895 1.00 0.00 C ATOM 53 CG ASP A 3 0.261 6.501 -7.371 1.00 0.00 C ATOM 54 OD1 ASP A 3 1.444 6.386 -7.646 1.00 0.00 O ATOM 55 OD2 ASP A 3 -0.627 6.586 -8.204 1.00 0.00 O ATOM 0 H ASP A 3 1.282 9.134 -6.627 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.341 8.126 -4.459 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.295 5.696 -5.368 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.220 6.465 -5.800 1.00 0.00 H new ATOM 60 N THR A 4 1.823 7.654 -3.352 1.00 0.00 N ATOM 61 CA THR A 4 3.100 7.484 -2.681 1.00 0.00 C ATOM 62 C THR A 4 2.870 7.039 -1.235 1.00 0.00 C ATOM 63 O THR A 4 1.793 7.242 -0.677 1.00 0.00 O ATOM 64 CB THR A 4 3.873 8.800 -2.707 1.00 0.00 C ATOM 65 OG1 THR A 4 5.051 8.677 -1.920 1.00 0.00 O ATOM 66 CG2 THR A 4 2.998 9.916 -2.149 1.00 0.00 C ATOM 0 H THR A 4 1.024 7.763 -2.727 1.00 0.00 H new ATOM 0 HA THR A 4 3.681 6.720 -3.198 1.00 0.00 H new ATOM 0 HB THR A 4 4.150 9.037 -3.734 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.547 9.522 -1.939 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.550 10.855 -2.168 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.099 10.012 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.718 9.680 -1.122 1.00 0.00 H new ATOM 74 N ARG A 5 3.885 6.437 -0.636 1.00 0.00 N ATOM 75 CA ARG A 5 3.776 5.977 0.738 1.00 0.00 C ATOM 76 C ARG A 5 4.768 6.727 1.627 1.00 0.00 C ATOM 77 O ARG A 5 5.974 6.503 1.554 1.00 0.00 O ATOM 78 CB ARG A 5 4.059 4.482 0.808 1.00 0.00 C ATOM 79 CG ARG A 5 2.855 3.710 0.279 1.00 0.00 C ATOM 80 CD ARG A 5 3.138 2.213 0.358 1.00 0.00 C ATOM 81 NE ARG A 5 3.757 1.890 1.638 1.00 0.00 N ATOM 82 CZ ARG A 5 3.070 1.927 2.779 1.00 0.00 C ATOM 83 NH1 ARG A 5 1.792 2.218 2.781 1.00 0.00 N ATOM 84 NH2 ARG A 5 3.674 1.657 3.906 1.00 0.00 N ATOM 0 H ARG A 5 4.787 6.257 -1.076 1.00 0.00 H new ATOM 0 HA ARG A 5 2.764 6.171 1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.945 4.241 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.269 4.189 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.967 3.955 0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.649 3.998 -0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.210 1.652 0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.795 1.915 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 5 4.743 1.629 1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.313 2.419 1.903 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.276 2.243 3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.666 1.420 3.909 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.153 1.684 4.783 1.00 0.00 H new ATOM 98 N ARG A 6 4.253 7.616 2.465 1.00 0.00 N ATOM 99 CA ARG A 6 5.109 8.382 3.357 1.00 0.00 C ATOM 100 C ARG A 6 4.298 8.966 4.520 1.00 0.00 C ATOM 101 O ARG A 6 4.667 8.824 5.685 1.00 0.00 O ATOM 102 CB ARG A 6 5.767 9.516 2.577 1.00 0.00 C ATOM 103 CG ARG A 6 7.225 9.652 3.001 1.00 0.00 C ATOM 104 CD ARG A 6 7.840 10.872 2.319 1.00 0.00 C ATOM 105 NE ARG A 6 9.295 10.784 2.352 1.00 0.00 N ATOM 106 CZ ARG A 6 9.962 9.953 1.552 1.00 0.00 C ATOM 107 NH1 ARG A 6 9.320 9.194 0.697 1.00 0.00 N ATOM 108 NH2 ARG A 6 11.267 9.898 1.614 1.00 0.00 N ATOM 0 H ARG A 6 3.257 7.823 2.545 1.00 0.00 H new ATOM 0 HA ARG A 6 5.872 7.718 3.764 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.706 9.318 1.507 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.237 10.451 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.292 9.755 4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.779 8.753 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.495 10.934 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.512 11.783 2.820 1.00 0.00 H new ATOM 0 HE ARG A 6 9.815 11.373 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.302 9.237 0.641 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.838 8.561 0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.772 10.490 2.274 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.780 9.263 1.003 1.00 0.00 H new ATOM 122 N ARG A 7 3.209 9.647 4.191 1.00 0.00 N ATOM 123 CA ARG A 7 2.375 10.278 5.210 1.00 0.00 C ATOM 124 C ARG A 7 1.430 9.278 5.891 1.00 0.00 C ATOM 125 O ARG A 7 1.026 9.488 7.034 1.00 0.00 O ATOM 126 CB ARG A 7 1.557 11.404 4.581 1.00 0.00 C ATOM 127 CG ARG A 7 0.703 10.858 3.440 1.00 0.00 C ATOM 128 CD ARG A 7 -0.084 12.001 2.804 1.00 0.00 C ATOM 129 NE ARG A 7 -0.669 11.563 1.543 1.00 0.00 N ATOM 130 CZ ARG A 7 0.079 11.370 0.458 1.00 0.00 C ATOM 131 NH1 ARG A 7 1.371 11.590 0.494 1.00 0.00 N ATOM 132 NH2 ARG A 7 -0.482 10.969 -0.654 1.00 0.00 N ATOM 0 H ARG A 7 2.882 9.777 3.234 1.00 0.00 H new ATOM 0 HA ARG A 7 3.041 10.676 5.975 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.919 11.865 5.335 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.222 12.182 4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.337 10.379 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.020 10.096 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.869 12.334 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.572 12.854 2.633 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.675 11.400 1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.810 11.911 1.357 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.937 11.440 -0.341 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.488 10.806 -0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.087 10.820 -1.487 1.00 0.00 H new ATOM 146 N GLN A 8 1.061 8.204 5.202 1.00 0.00 N ATOM 147 CA GLN A 8 0.152 7.232 5.801 1.00 0.00 C ATOM 148 C GLN A 8 0.806 6.564 7.016 1.00 0.00 C ATOM 149 O GLN A 8 0.116 6.100 7.926 1.00 0.00 O ATOM 150 CB GLN A 8 -0.274 6.177 4.777 1.00 0.00 C ATOM 151 CG GLN A 8 0.779 5.083 4.655 1.00 0.00 C ATOM 152 CD GLN A 8 2.021 5.645 3.984 1.00 0.00 C ATOM 153 OE1 GLN A 8 1.932 6.389 3.011 1.00 0.00 O ATOM 154 NE2 GLN A 8 3.182 5.314 4.468 1.00 0.00 N ATOM 0 H GLN A 8 1.367 7.987 4.254 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.740 7.763 6.133 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.227 5.739 5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.429 6.648 3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.031 4.694 5.642 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.386 4.248 4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.240 4.695 5.277 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.035 5.673 4.039 1.00 0.00 H new ATOM 163 N ASN A 9 2.134 6.544 7.054 1.00 0.00 N ATOM 164 CA ASN A 9 2.826 5.964 8.181 1.00 0.00 C ATOM 165 C ASN A 9 2.835 6.981 9.307 1.00 0.00 C ATOM 166 O ASN A 9 3.339 8.079 9.147 1.00 0.00 O ATOM 167 CB ASN A 9 4.263 5.622 7.807 1.00 0.00 C ATOM 168 CG ASN A 9 5.109 5.554 9.080 1.00 0.00 C ATOM 169 OD1 ASN A 9 5.369 4.478 9.616 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.527 6.679 9.598 1.00 0.00 N ATOM 0 H ASN A 9 2.739 6.919 6.324 1.00 0.00 H new ATOM 0 HA ASN A 9 2.319 5.049 8.487 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.298 4.668 7.281 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.664 6.375 7.129 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.076 6.672 10.457 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.304 7.564 9.143 1.00 0.00 H new ATOM 177 N HIS A 10 2.279 6.617 10.433 1.00 0.00 N ATOM 178 CA HIS A 10 2.247 7.517 11.569 1.00 0.00 C ATOM 179 C HIS A 10 3.362 7.178 12.556 1.00 0.00 C ATOM 180 O HIS A 10 3.690 7.969 13.439 1.00 0.00 O ATOM 181 CB HIS A 10 0.889 7.432 12.236 1.00 0.00 C ATOM 182 CG HIS A 10 -0.097 8.163 11.370 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.788 7.540 10.336 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.489 9.477 11.346 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.553 8.475 9.742 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.405 9.675 10.322 1.00 0.00 N ATOM 0 H HIS A 10 1.843 5.709 10.593 1.00 0.00 H new ATOM 0 HA HIS A 10 2.411 8.538 11.225 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.589 6.391 12.360 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.924 7.875 13.231 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.138 10.243 12.022 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.205 8.283 8.903 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.867 10.547 10.065 1.00 0.00 H new ATOM 195 N SER A 11 3.927 5.991 12.400 1.00 0.00 N ATOM 196 CA SER A 11 4.989 5.532 13.272 1.00 0.00 C ATOM 197 C SER A 11 6.092 6.579 13.391 1.00 0.00 C ATOM 198 O SER A 11 6.495 7.203 12.408 1.00 0.00 O ATOM 199 CB SER A 11 5.570 4.243 12.716 1.00 0.00 C ATOM 200 OG SER A 11 4.571 3.568 11.967 1.00 0.00 O ATOM 0 H SER A 11 3.664 5.327 11.672 1.00 0.00 H new ATOM 0 HA SER A 11 4.573 5.359 14.265 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.431 4.461 12.084 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.923 3.609 13.529 1.00 0.00 H new ATOM 0 HG SER A 11 4.641 3.824 11.024 1.00 0.00 H new ATOM 206 N CYS A 12 6.562 6.754 14.613 1.00 0.00 N ATOM 207 CA CYS A 12 7.606 7.707 14.910 1.00 0.00 C ATOM 208 C CYS A 12 8.877 7.424 14.087 1.00 0.00 C ATOM 209 O CYS A 12 9.017 6.372 13.461 1.00 0.00 O ATOM 210 CB CYS A 12 7.908 7.641 16.398 1.00 0.00 C ATOM 211 SG CYS A 12 8.839 6.138 16.773 1.00 0.00 S ATOM 0 H CYS A 12 6.227 6.237 15.426 1.00 0.00 H new ATOM 0 HA CYS A 12 7.267 8.707 14.640 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.480 8.518 16.701 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.979 7.655 16.967 1.00 0.00 H new ATOM 216 N ASP A 13 9.777 8.403 14.091 1.00 0.00 N ATOM 217 CA ASP A 13 11.041 8.348 13.349 1.00 0.00 C ATOM 218 C ASP A 13 11.679 6.952 13.267 1.00 0.00 C ATOM 219 O ASP A 13 11.909 6.437 12.178 1.00 0.00 O ATOM 220 CB ASP A 13 12.044 9.288 14.003 1.00 0.00 C ATOM 221 CG ASP A 13 12.277 10.498 13.107 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.324 11.208 12.858 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.405 10.689 12.680 1.00 0.00 O ATOM 0 H ASP A 13 9.651 9.269 14.615 1.00 0.00 H new ATOM 0 HA ASP A 13 10.795 8.641 12.328 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.673 9.610 14.976 1.00 0.00 H new ATOM 0 HB3 ASP A 13 12.985 8.766 14.177 1.00 0.00 H new ATOM 228 N PRO A 14 12.041 6.349 14.405 1.00 0.00 N ATOM 229 CA PRO A 14 12.729 5.054 14.436 1.00 0.00 C ATOM 230 C PRO A 14 11.943 3.882 13.837 1.00 0.00 C ATOM 231 O PRO A 14 12.529 2.998 13.214 1.00 0.00 O ATOM 232 CB PRO A 14 13.028 4.839 15.914 1.00 0.00 C ATOM 233 CG PRO A 14 11.988 5.671 16.638 1.00 0.00 C ATOM 234 CD PRO A 14 11.775 6.885 15.739 1.00 0.00 C ATOM 0 HA PRO A 14 13.617 5.080 13.805 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.952 3.786 16.185 1.00 0.00 H new ATOM 0 HB3 PRO A 14 14.039 5.161 16.165 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.062 5.114 16.778 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.335 5.967 17.628 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.762 7.278 15.823 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.454 7.699 15.991 1.00 0.00 H new ATOM 242 N CYS A 15 10.640 3.848 14.033 1.00 0.00 N ATOM 243 CA CYS A 15 9.859 2.746 13.508 1.00 0.00 C ATOM 244 C CYS A 15 9.621 2.885 12.007 1.00 0.00 C ATOM 245 O CYS A 15 9.813 1.929 11.264 1.00 0.00 O ATOM 246 CB CYS A 15 8.536 2.679 14.232 1.00 0.00 C ATOM 247 SG CYS A 15 8.842 2.429 15.987 1.00 0.00 S ATOM 0 H CYS A 15 10.108 4.555 14.541 1.00 0.00 H new ATOM 0 HA CYS A 15 10.421 1.826 13.669 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.974 3.600 14.075 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.930 1.864 13.835 1.00 0.00 H new ATOM 252 N ARG A 16 9.197 4.057 11.554 1.00 0.00 N ATOM 253 CA ARG A 16 8.950 4.231 10.132 1.00 0.00 C ATOM 254 C ARG A 16 10.197 3.818 9.341 1.00 0.00 C ATOM 255 O ARG A 16 10.097 3.223 8.269 1.00 0.00 O ATOM 256 CB ARG A 16 8.557 5.668 9.830 1.00 0.00 C ATOM 257 CG ARG A 16 9.673 6.602 10.241 1.00 0.00 C ATOM 258 CD ARG A 16 9.183 8.037 10.152 1.00 0.00 C ATOM 259 NE ARG A 16 9.518 8.606 8.858 1.00 0.00 N ATOM 260 CZ ARG A 16 10.784 8.780 8.473 1.00 0.00 C ATOM 261 NH1 ARG A 16 11.776 8.463 9.269 1.00 0.00 N ATOM 262 NH2 ARG A 16 11.039 9.297 7.298 1.00 0.00 N ATOM 0 H ARG A 16 9.021 4.879 12.132 1.00 0.00 H new ATOM 0 HA ARG A 16 8.119 3.593 9.830 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.349 5.782 8.766 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.641 5.924 10.363 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.995 6.378 11.258 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.539 6.460 9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.104 8.070 10.303 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.634 8.632 10.946 1.00 0.00 H new ATOM 0 HE ARG A 16 8.765 8.880 8.227 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.585 8.079 10.194 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.739 8.601 8.963 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.272 9.565 6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.005 9.432 6.999 1.00 0.00 H new ATOM 276 N LYS A 17 11.371 4.107 9.893 1.00 0.00 N ATOM 277 CA LYS A 17 12.620 3.730 9.245 1.00 0.00 C ATOM 278 C LYS A 17 12.758 2.204 9.218 1.00 0.00 C ATOM 279 O LYS A 17 13.137 1.617 8.205 1.00 0.00 O ATOM 280 CB LYS A 17 13.801 4.325 10.007 1.00 0.00 C ATOM 281 CG LYS A 17 13.737 5.848 9.958 1.00 0.00 C ATOM 282 CD LYS A 17 14.680 6.426 11.010 1.00 0.00 C ATOM 283 CE LYS A 17 14.398 7.915 11.185 1.00 0.00 C ATOM 284 NZ LYS A 17 15.104 8.419 12.397 1.00 0.00 N ATOM 0 H LYS A 17 11.483 4.597 10.781 1.00 0.00 H new ATOM 0 HA LYS A 17 12.613 4.112 8.224 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.785 3.985 11.042 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.738 3.978 9.572 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.018 6.204 8.967 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.717 6.187 10.141 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.546 5.906 11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.716 6.275 10.707 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.730 8.464 10.304 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.325 8.083 11.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.642 9.289 12.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.067 7.698 13.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.096 8.623 12.161 1.00 0.00 H new ATOM 298 N GLY A 18 12.466 1.572 10.348 1.00 0.00 N ATOM 299 CA GLY A 18 12.579 0.121 10.458 1.00 0.00 C ATOM 300 C GLY A 18 11.276 -0.593 10.066 1.00 0.00 C ATOM 301 O GLY A 18 11.093 -1.768 10.379 1.00 0.00 O ATOM 0 H GLY A 18 12.150 2.038 11.199 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.390 -0.228 9.818 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.843 -0.145 11.481 1.00 0.00 H new ATOM 305 N LYS A 19 10.385 0.105 9.373 1.00 0.00 N ATOM 306 CA LYS A 19 9.130 -0.488 8.939 1.00 0.00 C ATOM 307 C LYS A 19 8.297 -0.991 10.127 1.00 0.00 C ATOM 308 O LYS A 19 7.639 -2.026 10.037 1.00 0.00 O ATOM 309 CB LYS A 19 9.420 -1.646 7.994 1.00 0.00 C ATOM 310 CG LYS A 19 8.467 -1.573 6.812 1.00 0.00 C ATOM 311 CD LYS A 19 8.579 -2.850 5.986 1.00 0.00 C ATOM 312 CE LYS A 19 7.569 -2.809 4.844 1.00 0.00 C ATOM 313 NZ LYS A 19 7.665 -4.063 4.046 1.00 0.00 N ATOM 0 H LYS A 19 10.509 1.080 9.101 1.00 0.00 H new ATOM 0 HA LYS A 19 8.552 0.282 8.428 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.453 -1.600 7.648 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.301 -2.596 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.444 -1.444 7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.703 -0.706 6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.589 -2.951 5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.396 -3.720 6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.560 -2.695 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.760 -1.945 4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.976 -4.033 3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.625 -4.153 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.462 -4.880 4.657 1.00 0.00 H new ATOM 327 N ARG A 20 8.303 -0.247 11.223 1.00 0.00 N ATOM 328 CA ARG A 20 7.523 -0.626 12.386 1.00 0.00 C ATOM 329 C ARG A 20 6.368 0.351 12.555 1.00 0.00 C ATOM 330 O ARG A 20 6.541 1.560 12.446 1.00 0.00 O ATOM 331 CB ARG A 20 8.383 -0.601 13.646 1.00 0.00 C ATOM 332 CG ARG A 20 9.487 -1.644 13.550 1.00 0.00 C ATOM 333 CD ARG A 20 10.124 -1.822 14.925 1.00 0.00 C ATOM 334 NE ARG A 20 11.354 -2.589 14.810 1.00 0.00 N ATOM 335 CZ ARG A 20 12.457 -2.059 14.286 1.00 0.00 C ATOM 336 NH1 ARG A 20 12.472 -0.808 13.892 1.00 0.00 N ATOM 337 NH2 ARG A 20 13.536 -2.787 14.178 1.00 0.00 N ATOM 0 H ARG A 20 8.836 0.616 11.329 1.00 0.00 H new ATOM 0 HA ARG A 20 7.146 -1.638 12.237 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.819 0.389 13.778 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.764 -0.796 14.522 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.080 -2.592 13.198 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.238 -1.331 12.825 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.334 -0.848 15.366 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.430 -2.332 15.593 1.00 0.00 H new ATOM 0 HE ARG A 20 11.372 -3.555 15.138 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.634 -0.234 13.986 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.321 -0.410 13.492 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.531 -3.757 14.494 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.384 -2.386 13.777 1.00 0.00 H new ATOM 351 N ARG A 21 5.198 -0.178 12.829 1.00 0.00 N ATOM 352 CA ARG A 21 4.034 0.658 13.031 1.00 0.00 C ATOM 353 C ARG A 21 3.766 0.748 14.526 1.00 0.00 C ATOM 354 O ARG A 21 3.634 -0.273 15.200 1.00 0.00 O ATOM 355 CB ARG A 21 2.831 0.051 12.335 1.00 0.00 C ATOM 356 CG ARG A 21 3.220 -0.384 10.926 1.00 0.00 C ATOM 357 CD ARG A 21 2.008 -0.990 10.229 1.00 0.00 C ATOM 358 NE ARG A 21 2.377 -1.434 8.893 1.00 0.00 N ATOM 359 CZ ARG A 21 1.501 -2.047 8.102 1.00 0.00 C ATOM 360 NH1 ARG A 21 0.276 -2.263 8.513 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.863 -2.434 6.906 1.00 0.00 N ATOM 0 H ARG A 21 5.026 -1.179 12.917 1.00 0.00 H new ATOM 0 HA ARG A 21 4.212 1.650 12.616 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.464 -0.804 12.902 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.019 0.777 12.291 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.589 0.470 10.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.030 -1.112 10.969 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.626 -1.830 10.809 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.206 -0.254 10.169 1.00 0.00 H new ATOM 0 HE ARG A 21 3.326 -1.272 8.557 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.010 -1.961 9.444 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.391 -2.734 7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.815 -2.265 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.193 -2.904 6.298 1.00 0.00 H new ATOM 375 N CYS A 22 3.707 1.956 15.053 1.00 0.00 N ATOM 376 CA CYS A 22 3.476 2.103 16.480 1.00 0.00 C ATOM 377 C CYS A 22 2.180 2.843 16.793 1.00 0.00 C ATOM 378 O CYS A 22 1.416 3.222 15.907 1.00 0.00 O ATOM 379 CB CYS A 22 4.635 2.828 17.150 1.00 0.00 C ATOM 380 SG CYS A 22 5.370 4.075 16.062 1.00 0.00 S ATOM 0 H CYS A 22 3.812 2.828 14.534 1.00 0.00 H new ATOM 0 HA CYS A 22 3.393 1.091 16.876 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.284 3.306 18.065 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.397 2.105 17.440 1.00 0.00 H new ATOM 385 N ASP A 23 1.961 3.033 18.087 1.00 0.00 N ATOM 386 CA ASP A 23 0.780 3.718 18.584 1.00 0.00 C ATOM 387 C ASP A 23 0.853 5.195 18.207 1.00 0.00 C ATOM 388 O ASP A 23 -0.157 5.814 17.877 1.00 0.00 O ATOM 389 CB ASP A 23 0.726 3.589 20.105 1.00 0.00 C ATOM 390 CG ASP A 23 1.178 2.188 20.533 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.373 1.276 20.448 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.331 2.051 20.923 1.00 0.00 O ATOM 0 H ASP A 23 2.597 2.717 18.819 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.112 3.273 18.144 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.366 4.342 20.564 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.288 3.775 20.457 1.00 0.00 H new ATOM 397 N ALA A 24 2.063 5.741 18.273 1.00 0.00 N ATOM 398 CA ALA A 24 2.305 7.139 17.949 1.00 0.00 C ATOM 399 C ALA A 24 1.447 7.580 16.761 1.00 0.00 C ATOM 400 O ALA A 24 1.707 7.212 15.617 1.00 0.00 O ATOM 401 CB ALA A 24 3.776 7.323 17.604 1.00 0.00 C ATOM 0 H ALA A 24 2.899 5.228 18.552 1.00 0.00 H new ATOM 0 HA ALA A 24 2.040 7.749 18.812 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.964 8.369 17.360 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.389 7.033 18.458 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.030 6.699 16.747 1.00 0.00 H new ATOM 407 N PRO A 25 0.409 8.382 17.027 1.00 0.00 N ATOM 408 CA PRO A 25 -0.500 8.886 16.003 1.00 0.00 C ATOM 409 C PRO A 25 0.115 10.042 15.217 1.00 0.00 C ATOM 410 O PRO A 25 1.331 10.210 15.196 1.00 0.00 O ATOM 411 CB PRO A 25 -1.718 9.335 16.799 1.00 0.00 C ATOM 412 CG PRO A 25 -1.187 9.674 18.185 1.00 0.00 C ATOM 413 CD PRO A 25 0.080 8.843 18.374 1.00 0.00 C ATOM 0 HA PRO A 25 -0.740 8.136 15.249 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.193 10.200 16.337 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.469 8.547 16.847 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.970 10.739 18.268 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.925 9.438 18.952 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.887 9.439 18.800 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.090 8.006 19.051 1.00 0.00 H new ATOM 421 N GLU A 26 -0.721 10.856 14.596 1.00 0.00 N ATOM 422 CA GLU A 26 -0.223 11.993 13.856 1.00 0.00 C ATOM 423 C GLU A 26 -0.047 13.152 14.831 1.00 0.00 C ATOM 424 O GLU A 26 0.473 14.210 14.482 1.00 0.00 O ATOM 425 CB GLU A 26 -1.220 12.376 12.767 1.00 0.00 C ATOM 426 CG GLU A 26 -0.515 13.185 11.686 1.00 0.00 C ATOM 427 CD GLU A 26 -1.468 13.413 10.512 1.00 0.00 C ATOM 428 OE1 GLU A 26 -1.924 12.432 9.948 1.00 0.00 O ATOM 429 OE2 GLU A 26 -1.728 14.563 10.201 1.00 0.00 O ATOM 0 H GLU A 26 -1.735 10.750 14.591 1.00 0.00 H new ATOM 0 HA GLU A 26 0.729 11.751 13.384 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.662 11.479 12.333 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.036 12.958 13.196 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.185 14.142 12.091 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.377 12.658 11.347 1.00 0.00 H new ATOM 436 N ASN A 27 -0.509 12.940 16.057 1.00 0.00 N ATOM 437 CA ASN A 27 -0.434 13.946 17.075 1.00 0.00 C ATOM 438 C ASN A 27 0.253 13.386 18.320 1.00 0.00 C ATOM 439 O ASN A 27 -0.224 13.558 19.438 1.00 0.00 O ATOM 440 CB ASN A 27 -1.849 14.365 17.403 1.00 0.00 C ATOM 441 CG ASN A 27 -2.646 13.191 17.955 1.00 0.00 C ATOM 442 OD1 ASN A 27 -2.705 12.118 17.358 1.00 0.00 O ATOM 443 ND2 ASN A 27 -3.282 13.363 19.070 1.00 0.00 N ATOM 0 H ASN A 27 -0.941 12.067 16.359 1.00 0.00 H new ATOM 0 HA ASN A 27 0.148 14.800 16.728 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.833 15.175 18.132 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.335 14.752 16.508 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.839 12.604 19.462 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.226 14.258 19.557 1.00 0.00 H new ATOM 450 N ARG A 28 1.379 12.720 18.113 1.00 0.00 N ATOM 451 CA ARG A 28 2.130 12.143 19.210 1.00 0.00 C ATOM 452 C ARG A 28 2.437 13.220 20.256 1.00 0.00 C ATOM 453 O ARG A 28 2.523 12.938 21.447 1.00 0.00 O ATOM 454 CB ARG A 28 3.417 11.537 18.656 1.00 0.00 C ATOM 455 CG ARG A 28 4.627 12.272 19.205 1.00 0.00 C ATOM 456 CD ARG A 28 5.810 12.059 18.278 1.00 0.00 C ATOM 457 NE ARG A 28 6.915 12.914 18.686 1.00 0.00 N ATOM 458 CZ ARG A 28 7.598 12.683 19.804 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.345 11.623 20.532 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.546 13.509 20.165 1.00 0.00 N ATOM 0 H ARG A 28 1.791 12.567 17.192 1.00 0.00 H new ATOM 0 HA ARG A 28 1.547 11.361 19.696 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.473 10.481 18.922 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.413 11.592 17.567 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.409 13.336 19.296 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.864 11.908 20.205 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.119 11.014 18.301 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.524 12.284 17.251 1.00 0.00 H new ATOM 0 HE ARG A 28 7.172 13.709 18.101 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.619 10.967 20.243 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.874 11.454 21.388 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.758 14.325 19.590 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.073 13.337 21.021 1.00 0.00 H new ATOM 474 N ASN A 29 2.576 14.460 19.810 1.00 0.00 N ATOM 475 CA ASN A 29 2.842 15.554 20.731 1.00 0.00 C ATOM 476 C ASN A 29 1.661 15.677 21.690 1.00 0.00 C ATOM 477 O ASN A 29 1.817 15.653 22.911 1.00 0.00 O ATOM 478 CB ASN A 29 3.016 16.856 19.958 1.00 0.00 C ATOM 479 CG ASN A 29 3.293 18.004 20.929 1.00 0.00 C ATOM 480 OD1 ASN A 29 4.299 18.010 21.637 1.00 0.00 O ATOM 481 ND2 ASN A 29 2.430 18.982 20.991 1.00 0.00 N ATOM 0 H ASN A 29 2.510 14.731 18.829 1.00 0.00 H new ATOM 0 HA ASN A 29 3.758 15.355 21.288 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.839 16.761 19.249 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.118 17.068 19.378 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.587 19.761 21.631 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.599 18.967 20.400 1.00 0.00 H new ATOM 488 N GLU A 30 0.472 15.773 21.118 1.00 0.00 N ATOM 489 CA GLU A 30 -0.738 15.861 21.913 1.00 0.00 C ATOM 490 C GLU A 30 -0.936 14.557 22.683 1.00 0.00 C ATOM 491 O GLU A 30 -1.584 14.527 23.724 1.00 0.00 O ATOM 492 CB GLU A 30 -1.935 16.096 21.004 1.00 0.00 C ATOM 493 CG GLU A 30 -2.489 17.490 21.249 1.00 0.00 C ATOM 494 CD GLU A 30 -2.829 17.660 22.730 1.00 0.00 C ATOM 495 OE1 GLU A 30 -3.721 16.972 23.194 1.00 0.00 O ATOM 496 OE2 GLU A 30 -2.186 18.471 23.374 1.00 0.00 O ATOM 0 H GLU A 30 0.321 15.792 20.109 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.648 16.691 22.614 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.640 15.988 19.960 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.704 15.348 21.196 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.758 18.240 20.946 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.380 17.649 20.641 1.00 0.00 H new ATOM 503 N ALA A 31 -0.360 13.483 22.168 1.00 0.00 N ATOM 504 CA ALA A 31 -0.467 12.197 22.818 1.00 0.00 C ATOM 505 C ALA A 31 0.227 12.297 24.169 1.00 0.00 C ATOM 506 O ALA A 31 -0.284 11.832 25.182 1.00 0.00 O ATOM 507 CB ALA A 31 0.189 11.121 21.951 1.00 0.00 C ATOM 0 H ALA A 31 0.183 13.481 21.305 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.512 11.922 22.959 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.105 10.154 22.446 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.312 11.078 20.984 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.242 11.364 21.804 1.00 0.00 H new ATOM 513 N ASN A 32 1.382 12.945 24.174 1.00 0.00 N ATOM 514 CA ASN A 32 2.131 13.137 25.402 1.00 0.00 C ATOM 515 C ASN A 32 1.273 13.899 26.404 1.00 0.00 C ATOM 516 O ASN A 32 1.263 13.594 27.596 1.00 0.00 O ATOM 517 CB ASN A 32 3.395 13.939 25.121 1.00 0.00 C ATOM 518 CG ASN A 32 4.486 13.038 24.543 1.00 0.00 C ATOM 519 OD1 ASN A 32 5.460 12.705 25.217 1.00 0.00 O ATOM 520 ND2 ASN A 32 4.364 12.626 23.311 1.00 0.00 N ATOM 0 H ASN A 32 1.818 13.345 23.343 1.00 0.00 H new ATOM 0 HA ASN A 32 2.403 12.163 25.808 1.00 0.00 H new ATOM 0 HB2 ASN A 32 3.173 14.745 24.422 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.749 14.404 26.041 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.078 12.024 22.901 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.554 12.906 22.758 1.00 0.00 H new ATOM 527 N GLU A 33 0.550 14.892 25.909 1.00 0.00 N ATOM 528 CA GLU A 33 -0.310 15.688 26.772 1.00 0.00 C ATOM 529 C GLU A 33 -1.431 14.812 27.339 1.00 0.00 C ATOM 530 O GLU A 33 -1.718 14.839 28.535 1.00 0.00 O ATOM 531 CB GLU A 33 -0.910 16.842 25.975 1.00 0.00 C ATOM 532 CG GLU A 33 -1.790 17.692 26.885 1.00 0.00 C ATOM 533 CD GLU A 33 -3.244 17.625 26.415 1.00 0.00 C ATOM 534 OE1 GLU A 33 -3.794 16.536 26.405 1.00 0.00 O ATOM 535 OE2 GLU A 33 -3.784 18.664 26.075 1.00 0.00 O ATOM 0 H GLU A 33 0.541 15.164 24.926 1.00 0.00 H new ATOM 0 HA GLU A 33 0.281 16.089 27.596 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.115 17.453 25.547 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.498 16.455 25.143 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.714 17.337 27.913 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.444 18.726 26.878 1.00 0.00 H new ATOM 542 N ASN A 34 -2.064 14.052 26.462 1.00 0.00 N ATOM 543 CA ASN A 34 -3.161 13.181 26.857 1.00 0.00 C ATOM 544 C ASN A 34 -2.706 12.107 27.856 1.00 0.00 C ATOM 545 O ASN A 34 -3.466 11.715 28.739 1.00 0.00 O ATOM 546 CB ASN A 34 -3.742 12.521 25.613 1.00 0.00 C ATOM 547 CG ASN A 34 -4.764 13.454 24.964 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.944 13.443 25.311 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.353 14.280 24.044 1.00 0.00 N ATOM 0 H ASN A 34 -1.837 14.020 25.468 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.919 13.787 27.353 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.945 12.291 24.906 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.215 11.576 25.879 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.011 14.924 23.606 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.373 14.283 23.762 1.00 0.00 H new ATOM 556 N GLY A 35 -1.478 11.627 27.716 1.00 0.00 N ATOM 557 CA GLY A 35 -0.977 10.596 28.624 1.00 0.00 C ATOM 558 C GLY A 35 0.148 9.789 27.967 1.00 0.00 C ATOM 559 O GLY A 35 1.035 9.271 28.645 1.00 0.00 O ATOM 0 H GLY A 35 -0.818 11.926 26.998 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.611 11.059 29.540 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.791 9.929 28.908 1.00 0.00 H new ATOM 563 N TRP A 36 0.105 9.701 26.646 1.00 0.00 N ATOM 564 CA TRP A 36 1.115 8.984 25.882 1.00 0.00 C ATOM 565 C TRP A 36 2.490 9.619 26.154 1.00 0.00 C ATOM 566 O TRP A 36 2.600 10.562 26.932 1.00 0.00 O ATOM 567 CB TRP A 36 0.737 9.109 24.407 1.00 0.00 C ATOM 568 CG TRP A 36 1.466 8.204 23.466 1.00 0.00 C ATOM 569 CD1 TRP A 36 1.188 6.900 23.253 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.564 8.535 22.577 1.00 0.00 C ATOM 571 NE1 TRP A 36 2.055 6.415 22.287 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.922 7.385 21.843 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.276 9.717 22.350 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.954 7.410 20.907 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.314 9.745 21.412 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.655 8.595 20.689 1.00 0.00 C ATOM 0 H TRP A 36 -0.628 10.123 26.075 1.00 0.00 H new ATOM 0 HA TRP A 36 1.166 7.932 26.163 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.332 8.919 24.309 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.907 10.139 24.094 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.418 6.330 23.752 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.050 5.454 21.946 1.00 0.00 H new ATOM 0 HE3 TRP A 36 3.024 10.611 22.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.209 6.518 20.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.858 10.663 21.244 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.457 8.626 19.966 1.00 0.00 H new ATOM 587 N VAL A 37 3.533 9.107 25.524 1.00 0.00 N ATOM 588 CA VAL A 37 4.863 9.657 25.733 1.00 0.00 C ATOM 589 C VAL A 37 5.813 9.160 24.642 1.00 0.00 C ATOM 590 O VAL A 37 6.573 9.933 24.061 1.00 0.00 O ATOM 591 CB VAL A 37 5.380 9.259 27.115 1.00 0.00 C ATOM 592 CG1 VAL A 37 5.147 7.770 27.358 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.872 9.556 27.202 1.00 0.00 C ATOM 0 H VAL A 37 3.488 8.323 24.873 1.00 0.00 H new ATOM 0 HA VAL A 37 4.812 10.745 25.680 1.00 0.00 H new ATOM 0 HB VAL A 37 4.843 9.831 27.872 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.520 7.500 28.346 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.080 7.555 27.302 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.675 7.191 26.600 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.243 9.273 28.187 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.401 8.987 26.438 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.041 10.621 27.043 1.00 0.00 H new ATOM 603 N SER A 38 5.747 7.872 24.360 1.00 0.00 N ATOM 604 CA SER A 38 6.571 7.277 23.343 1.00 0.00 C ATOM 605 C SER A 38 5.948 5.954 22.942 1.00 0.00 C ATOM 606 O SER A 38 5.312 5.277 23.749 1.00 0.00 O ATOM 607 CB SER A 38 7.982 7.050 23.861 1.00 0.00 C ATOM 608 OG SER A 38 7.938 6.787 25.255 1.00 0.00 O ATOM 0 H SER A 38 5.122 7.218 24.831 1.00 0.00 H new ATOM 0 HA SER A 38 6.632 7.944 22.483 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.443 6.213 23.337 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.598 7.927 23.665 1.00 0.00 H new ATOM 0 HG SER A 38 8.847 6.639 25.589 1.00 0.00 H new ATOM 614 N CYS A 39 6.119 5.609 21.693 1.00 0.00 N ATOM 615 CA CYS A 39 5.561 4.387 21.177 1.00 0.00 C ATOM 616 C CYS A 39 6.213 3.187 21.854 1.00 0.00 C ATOM 617 O CYS A 39 7.320 3.280 22.386 1.00 0.00 O ATOM 618 CB CYS A 39 5.764 4.330 19.672 1.00 0.00 C ATOM 619 SG CYS A 39 7.494 3.987 19.267 1.00 0.00 S ATOM 0 H CYS A 39 6.642 6.159 21.012 1.00 0.00 H new ATOM 0 HA CYS A 39 4.492 4.360 21.388 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.126 3.557 19.244 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.462 5.277 19.224 1.00 0.00 H new ATOM 624 N SER A 40 5.507 2.070 21.847 1.00 0.00 N ATOM 625 CA SER A 40 6.006 0.860 22.475 1.00 0.00 C ATOM 626 C SER A 40 7.416 0.514 21.988 1.00 0.00 C ATOM 627 O SER A 40 8.213 -0.034 22.742 1.00 0.00 O ATOM 628 CB SER A 40 5.053 -0.287 22.173 1.00 0.00 C ATOM 629 OG SER A 40 4.642 -0.209 20.816 1.00 0.00 O ATOM 0 H SER A 40 4.588 1.976 21.414 1.00 0.00 H new ATOM 0 HA SER A 40 6.062 1.026 23.551 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.543 -1.242 22.362 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.186 -0.238 22.831 1.00 0.00 H new ATOM 0 HG SER A 40 4.029 -0.947 20.617 1.00 0.00 H new ATOM 635 N ASN A 41 7.728 0.832 20.740 1.00 0.00 N ATOM 636 CA ASN A 41 9.051 0.536 20.216 1.00 0.00 C ATOM 637 C ASN A 41 10.107 1.315 20.998 1.00 0.00 C ATOM 638 O ASN A 41 11.015 0.734 21.584 1.00 0.00 O ATOM 639 CB ASN A 41 9.124 0.915 18.743 1.00 0.00 C ATOM 640 CG ASN A 41 8.316 -0.074 17.901 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.570 -1.277 17.909 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.348 0.397 17.166 1.00 0.00 N ATOM 0 H ASN A 41 7.095 1.287 20.082 1.00 0.00 H new ATOM 0 HA ASN A 41 9.241 -0.532 20.321 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.739 1.925 18.600 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.163 0.921 18.413 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.792 -0.234 16.589 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.147 1.397 17.168 1.00 0.00 H new ATOM 649 N CYS A 42 9.983 2.633 21.005 1.00 0.00 N ATOM 650 CA CYS A 42 10.938 3.463 21.724 1.00 0.00 C ATOM 651 C CYS A 42 11.028 3.031 23.187 1.00 0.00 C ATOM 652 O CYS A 42 12.111 2.905 23.727 1.00 0.00 O ATOM 653 CB CYS A 42 10.524 4.923 21.659 1.00 0.00 C ATOM 654 SG CYS A 42 10.885 5.588 20.019 1.00 0.00 S ATOM 0 H CYS A 42 9.241 3.146 20.528 1.00 0.00 H new ATOM 0 HA CYS A 42 11.913 3.342 21.253 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.460 5.019 21.874 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.056 5.496 22.419 1.00 0.00 H new ATOM 659 N LYS A 43 9.893 2.822 23.831 1.00 0.00 N ATOM 660 CA LYS A 43 9.909 2.414 25.232 1.00 0.00 C ATOM 661 C LYS A 43 10.518 1.011 25.399 1.00 0.00 C ATOM 662 O LYS A 43 11.118 0.703 26.428 1.00 0.00 O ATOM 663 CB LYS A 43 8.494 2.418 25.782 1.00 0.00 C ATOM 664 CG LYS A 43 8.064 3.857 26.016 1.00 0.00 C ATOM 665 CD LYS A 43 6.682 3.883 26.647 1.00 0.00 C ATOM 666 CE LYS A 43 6.702 3.114 27.965 1.00 0.00 C ATOM 667 NZ LYS A 43 5.380 3.249 28.642 1.00 0.00 N ATOM 0 H LYS A 43 8.965 2.924 23.420 1.00 0.00 H new ATOM 0 HA LYS A 43 10.526 3.124 25.783 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.816 1.930 25.082 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.450 1.854 26.714 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.780 4.360 26.666 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.053 4.402 25.072 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.371 4.913 26.821 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.953 3.440 25.968 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.922 2.062 27.781 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.493 3.497 28.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.395 2.725 29.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.188 4.253 28.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.635 2.863 28.028 1.00 0.00 H new ATOM 681 N ARG A 44 10.338 0.162 24.398 1.00 0.00 N ATOM 682 CA ARG A 44 10.847 -1.207 24.456 1.00 0.00 C ATOM 683 C ARG A 44 12.363 -1.262 24.242 1.00 0.00 C ATOM 684 O ARG A 44 13.089 -1.882 25.017 1.00 0.00 O ATOM 685 CB ARG A 44 10.157 -2.044 23.376 1.00 0.00 C ATOM 686 CG ARG A 44 11.016 -3.256 23.036 1.00 0.00 C ATOM 687 CD ARG A 44 10.281 -4.152 22.047 1.00 0.00 C ATOM 688 NE ARG A 44 9.265 -4.932 22.739 1.00 0.00 N ATOM 689 CZ ARG A 44 9.592 -5.917 23.574 1.00 0.00 C ATOM 690 NH1 ARG A 44 10.850 -6.225 23.782 1.00 0.00 N ATOM 691 NH2 ARG A 44 8.651 -6.588 24.186 1.00 0.00 N ATOM 0 H ARG A 44 9.845 0.393 23.536 1.00 0.00 H new ATOM 0 HA ARG A 44 10.633 -1.604 25.448 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.176 -2.368 23.725 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.994 -1.440 22.483 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.965 -2.932 22.610 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.248 -3.814 23.943 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.818 -3.545 21.269 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.988 -4.818 21.553 1.00 0.00 H new ATOM 0 HE ARG A 44 8.280 -4.719 22.581 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.587 -5.709 23.303 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.091 -6.981 24.423 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.671 -6.356 24.023 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.897 -7.343 24.826 1.00 0.00 H new ATOM 705 N TRP A 45 12.826 -0.639 23.176 1.00 0.00 N ATOM 706 CA TRP A 45 14.239 -0.648 22.846 1.00 0.00 C ATOM 707 C TRP A 45 14.945 0.565 23.445 1.00 0.00 C ATOM 708 O TRP A 45 16.165 0.689 23.350 1.00 0.00 O ATOM 709 CB TRP A 45 14.382 -0.613 21.331 1.00 0.00 C ATOM 710 CG TRP A 45 13.616 -1.694 20.639 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.278 -1.846 20.708 1.00 0.00 C ATOM 712 CD2 TRP A 45 14.103 -2.762 19.774 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.909 -2.939 19.964 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.992 -3.538 19.361 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.376 -3.138 19.312 1.00 0.00 C ATOM 716 CZ2 TRP A 45 13.136 -4.641 18.525 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.527 -4.250 18.466 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.408 -5.001 18.074 1.00 0.00 C ATOM 0 H TRP A 45 12.243 -0.118 22.521 1.00 0.00 H new ATOM 0 HA TRP A 45 14.695 -1.549 23.256 1.00 0.00 H new ATOM 0 HB2 TRP A 45 14.043 0.355 20.963 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.437 -0.701 21.071 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.604 -1.209 21.261 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.948 -3.268 19.869 1.00 0.00 H new ATOM 0 HE3 TRP A 45 16.244 -2.568 19.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 12.271 -5.214 18.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.510 -4.528 18.115 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.530 -5.856 17.425 1.00 0.00 H new ATOM 729 N ASN A 46 14.173 1.468 24.029 1.00 0.00 N ATOM 730 CA ASN A 46 14.736 2.679 24.603 1.00 0.00 C ATOM 731 C ASN A 46 15.423 3.455 23.484 1.00 0.00 C ATOM 732 O ASN A 46 16.639 3.640 23.480 1.00 0.00 O ATOM 733 CB ASN A 46 15.720 2.327 25.714 1.00 0.00 C ATOM 734 CG ASN A 46 14.952 1.972 26.983 1.00 0.00 C ATOM 735 OD1 ASN A 46 15.004 2.687 27.982 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.229 0.892 26.980 1.00 0.00 N ATOM 0 H ASN A 46 13.160 1.386 24.118 1.00 0.00 H new ATOM 0 HA ASN A 46 13.952 3.293 25.046 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.345 1.488 25.408 1.00 0.00 H new ATOM 0 HB3 ASN A 46 16.387 3.168 25.903 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.698 0.631 27.811 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.192 0.305 26.146 1.00 0.00 H new ATOM 743 N LYS A 47 14.618 3.870 22.516 1.00 0.00 N ATOM 744 CA LYS A 47 15.114 4.586 21.359 1.00 0.00 C ATOM 745 C LYS A 47 14.908 6.099 21.537 1.00 0.00 C ATOM 746 O LYS A 47 15.444 6.695 22.470 1.00 0.00 O ATOM 747 CB LYS A 47 14.370 4.063 20.129 1.00 0.00 C ATOM 748 CG LYS A 47 14.330 2.536 20.186 1.00 0.00 C ATOM 749 CD LYS A 47 13.393 1.988 19.112 1.00 0.00 C ATOM 750 CE LYS A 47 14.016 2.187 17.735 1.00 0.00 C ATOM 751 NZ LYS A 47 13.167 1.521 16.705 1.00 0.00 N ATOM 0 H LYS A 47 13.609 3.719 22.514 1.00 0.00 H new ATOM 0 HA LYS A 47 16.184 4.422 21.236 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.357 4.466 20.102 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.869 4.393 19.218 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.333 2.134 20.042 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.994 2.211 21.171 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.204 0.929 19.287 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.430 2.496 19.163 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.106 3.251 17.515 1.00 0.00 H new ATOM 0 HE3 LYS A 47 15.023 1.771 17.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.591 1.656 15.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.103 0.504 16.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.214 1.938 16.718 1.00 0.00 H new ATOM 765 N ASP A 48 14.141 6.720 20.646 1.00 0.00 N ATOM 766 CA ASP A 48 13.898 8.149 20.730 1.00 0.00 C ATOM 767 C ASP A 48 12.649 8.502 19.922 1.00 0.00 C ATOM 768 O ASP A 48 12.705 8.664 18.704 1.00 0.00 O ATOM 769 CB ASP A 48 15.099 8.898 20.173 1.00 0.00 C ATOM 770 CG ASP A 48 15.069 10.358 20.631 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.108 11.041 20.318 1.00 0.00 O ATOM 772 OD2 ASP A 48 16.009 10.769 21.290 1.00 0.00 O ATOM 0 H ASP A 48 13.681 6.256 19.863 1.00 0.00 H new ATOM 0 HA ASP A 48 13.745 8.434 21.771 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.021 8.423 20.508 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.094 8.850 19.084 1.00 0.00 H new ATOM 777 N CYS A 49 11.525 8.604 20.609 1.00 0.00 N ATOM 778 CA CYS A 49 10.266 8.922 19.951 1.00 0.00 C ATOM 779 C CYS A 49 10.259 10.374 19.471 1.00 0.00 C ATOM 780 O CYS A 49 10.190 11.303 20.273 1.00 0.00 O ATOM 781 CB CYS A 49 9.114 8.706 20.924 1.00 0.00 C ATOM 782 SG CYS A 49 7.757 7.884 20.061 1.00 0.00 S ATOM 0 H CYS A 49 11.456 8.472 21.618 1.00 0.00 H new ATOM 0 HA CYS A 49 10.150 8.267 19.087 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.444 8.101 21.769 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.779 9.661 21.328 1.00 0.00 H new ATOM 787 N THR A 50 10.318 10.562 18.159 1.00 0.00 N ATOM 788 CA THR A 50 10.298 11.905 17.596 1.00 0.00 C ATOM 789 C THR A 50 9.604 11.904 16.234 1.00 0.00 C ATOM 790 O THR A 50 9.572 10.891 15.538 1.00 0.00 O ATOM 791 CB THR A 50 11.717 12.441 17.448 1.00 0.00 C ATOM 792 OG1 THR A 50 11.685 13.670 16.735 1.00 0.00 O ATOM 793 CG2 THR A 50 12.577 11.434 16.694 1.00 0.00 C ATOM 0 H THR A 50 10.379 9.811 17.472 1.00 0.00 H new ATOM 0 HA THR A 50 9.743 12.551 18.276 1.00 0.00 H new ATOM 0 HB THR A 50 12.145 12.604 18.437 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.567 14.096 16.777 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.590 11.824 16.592 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.604 10.494 17.245 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.153 11.262 15.705 1.00 0.00 H new ATOM 801 N PHE A 51 9.076 13.057 15.858 1.00 0.00 N ATOM 802 CA PHE A 51 8.414 13.210 14.585 1.00 0.00 C ATOM 803 C PHE A 51 9.266 14.096 13.695 1.00 0.00 C ATOM 804 O PHE A 51 8.782 15.013 13.041 1.00 0.00 O ATOM 805 CB PHE A 51 7.040 13.822 14.796 1.00 0.00 C ATOM 806 CG PHE A 51 6.040 12.719 15.061 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.461 11.383 15.100 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.690 13.030 15.263 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.540 10.366 15.340 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.768 12.007 15.500 1.00 0.00 C ATOM 811 CZ PHE A 51 4.195 10.675 15.539 1.00 0.00 C ATOM 0 H PHE A 51 9.097 13.904 16.426 1.00 0.00 H new ATOM 0 HA PHE A 51 8.287 12.239 14.106 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.063 14.517 15.635 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.744 14.394 13.916 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.502 11.141 14.944 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.362 14.059 15.236 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.868 9.337 15.372 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.726 12.244 15.653 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.482 9.885 15.723 1.00 0.00 H new ATOM 821 N ASN A 52 10.543 13.788 13.671 1.00 0.00 N ATOM 822 CA ASN A 52 11.478 14.525 12.853 1.00 0.00 C ATOM 823 C ASN A 52 11.135 14.305 11.391 1.00 0.00 C ATOM 824 O ASN A 52 11.282 15.197 10.559 1.00 0.00 O ATOM 825 CB ASN A 52 12.873 14.013 13.113 1.00 0.00 C ATOM 826 CG ASN A 52 13.509 14.769 14.279 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.852 15.538 14.980 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.775 14.571 14.516 1.00 0.00 N ATOM 0 H ASN A 52 10.959 13.029 14.211 1.00 0.00 H new ATOM 0 HA ASN A 52 11.423 15.587 13.093 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.840 12.947 13.337 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.484 14.132 12.218 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.231 15.056 15.289 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.310 13.931 13.929 1.00 0.00 H new ATOM 835 N TRP A 53 10.656 13.108 11.090 1.00 0.00 N ATOM 836 CA TRP A 53 10.275 12.790 9.742 1.00 0.00 C ATOM 837 C TRP A 53 9.235 13.803 9.317 1.00 0.00 C ATOM 838 O TRP A 53 9.250 14.302 8.200 1.00 0.00 O ATOM 839 CB TRP A 53 9.726 11.367 9.669 1.00 0.00 C ATOM 840 CG TRP A 53 8.450 11.104 10.423 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.312 10.975 11.759 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.137 10.886 9.881 1.00 0.00 C ATOM 843 NE1 TRP A 53 6.992 10.692 12.052 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.223 10.626 10.921 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.685 10.902 8.579 1.00 0.00 C ATOM 846 CZ2 TRP A 53 4.880 10.378 10.649 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.345 10.663 8.297 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.441 10.399 9.326 1.00 0.00 C ATOM 0 H TRP A 53 10.526 12.352 11.763 1.00 0.00 H new ATOM 0 HA TRP A 53 11.134 12.835 9.072 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.561 11.117 8.621 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.491 10.686 10.043 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.106 11.077 12.483 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.634 10.549 12.996 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.376 11.101 7.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.188 10.172 11.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.001 10.682 7.273 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.402 10.211 9.098 1.00 0.00 H new ATOM 859 N LEU A 54 8.360 14.112 10.252 1.00 0.00 N ATOM 860 CA LEU A 54 7.308 15.091 10.038 1.00 0.00 C ATOM 861 C LEU A 54 7.881 16.500 9.910 1.00 0.00 C ATOM 862 O LEU A 54 7.342 17.347 9.198 1.00 0.00 O ATOM 863 CB LEU A 54 6.391 15.035 11.236 1.00 0.00 C ATOM 864 CG LEU A 54 5.853 13.632 11.316 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.866 13.513 12.441 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.150 13.307 10.017 1.00 0.00 C ATOM 0 H LEU A 54 8.356 13.693 11.182 1.00 0.00 H new ATOM 0 HA LEU A 54 6.777 14.862 9.114 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.931 15.293 12.147 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.578 15.754 11.133 1.00 0.00 H new ATOM 0 HG LEU A 54 6.679 12.943 11.492 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.486 12.492 12.485 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.356 13.759 13.383 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.038 14.201 12.273 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.755 12.292 10.061 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.331 14.009 9.861 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.857 13.385 9.191 1.00 0.00 H new ATOM 878 N SER A 55 8.952 16.747 10.629 1.00 0.00 N ATOM 879 CA SER A 55 9.580 18.056 10.626 1.00 0.00 C ATOM 880 C SER A 55 10.280 18.356 9.294 1.00 0.00 C ATOM 881 O SER A 55 10.209 19.474 8.796 1.00 0.00 O ATOM 882 CB SER A 55 10.597 18.117 11.756 1.00 0.00 C ATOM 883 OG SER A 55 9.953 17.820 12.987 1.00 0.00 O ATOM 0 H SER A 55 9.410 16.059 11.226 1.00 0.00 H new ATOM 0 HA SER A 55 8.801 18.806 10.765 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.403 17.406 11.574 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.050 19.108 11.799 1.00 0.00 H new ATOM 0 HG SER A 55 9.705 16.872 13.006 1.00 0.00 H new ATOM 889 N SER A 56 10.984 17.375 8.745 1.00 0.00 N ATOM 890 CA SER A 56 11.725 17.580 7.500 1.00 0.00 C ATOM 891 C SER A 56 10.850 17.402 6.245 1.00 0.00 C ATOM 892 O SER A 56 11.374 17.230 5.145 1.00 0.00 O ATOM 893 CB SER A 56 12.883 16.591 7.448 1.00 0.00 C ATOM 894 OG SER A 56 13.497 16.515 8.728 1.00 0.00 O ATOM 0 H SER A 56 11.060 16.436 9.135 1.00 0.00 H new ATOM 0 HA SER A 56 12.083 18.610 7.498 1.00 0.00 H new ATOM 0 HB2 SER A 56 12.522 15.608 7.146 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.612 16.906 6.701 1.00 0.00 H new ATOM 0 HG SER A 56 13.941 17.365 8.929 1.00 0.00 H new ATOM 900 N GLN A 57 9.535 17.432 6.398 1.00 0.00 N ATOM 901 CA GLN A 57 8.649 17.259 5.248 1.00 0.00 C ATOM 902 C GLN A 57 8.462 18.568 4.469 1.00 0.00 C ATOM 903 O GLN A 57 9.172 18.825 3.499 1.00 0.00 O ATOM 904 CB GLN A 57 7.311 16.720 5.721 1.00 0.00 C ATOM 905 CG GLN A 57 7.590 15.595 6.691 1.00 0.00 C ATOM 906 CD GLN A 57 6.327 14.819 6.999 1.00 0.00 C ATOM 907 OE1 GLN A 57 5.229 15.368 7.069 1.00 0.00 O ATOM 908 NE2 GLN A 57 6.458 13.548 7.209 1.00 0.00 N ATOM 0 H GLN A 57 9.060 17.572 7.290 1.00 0.00 H new ATOM 0 HA GLN A 57 9.109 16.546 4.564 1.00 0.00 H new ATOM 0 HB2 GLN A 57 6.730 17.506 6.203 1.00 0.00 H new ATOM 0 HB3 GLN A 57 6.723 16.361 4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.340 14.925 6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.006 16.000 7.613 1.00 0.00 H new ATOM 0 HE21 GLN A 57 7.378 13.113 7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.641 12.982 7.438 1.00 0.00 H new ATOM 917 N ARG A 58 7.499 19.385 4.888 1.00 0.00 N ATOM 918 CA ARG A 58 7.236 20.648 4.207 1.00 0.00 C ATOM 919 C ARG A 58 8.517 21.477 4.140 1.00 0.00 C ATOM 920 O ARG A 58 8.780 22.163 3.154 1.00 0.00 O ATOM 921 CB ARG A 58 6.153 21.423 4.952 1.00 0.00 C ATOM 922 CG ARG A 58 5.779 22.667 4.152 1.00 0.00 C ATOM 923 CD ARG A 58 4.574 23.346 4.794 1.00 0.00 C ATOM 924 NE ARG A 58 4.199 24.519 4.016 1.00 0.00 N ATOM 925 CZ ARG A 58 3.139 25.257 4.338 1.00 0.00 C ATOM 926 NH1 ARG A 58 2.398 24.941 5.371 1.00 0.00 N ATOM 927 NH2 ARG A 58 2.836 26.304 3.616 1.00 0.00 N ATOM 0 H ARG A 58 6.894 19.197 5.687 1.00 0.00 H new ATOM 0 HA ARG A 58 6.892 20.442 3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.275 20.794 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.510 21.707 5.942 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.622 23.357 4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.549 22.394 3.122 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.737 22.650 4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 58 4.811 23.637 5.817 1.00 0.00 H new ATOM 0 HE ARG A 58 4.761 24.781 3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.632 24.124 5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.587 25.512 5.611 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.411 26.552 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.025 26.873 3.858 1.00 0.00 H new ATOM 941 N SER A 59 9.314 21.393 5.189 1.00 0.00 N ATOM 942 CA SER A 59 10.568 22.116 5.240 1.00 0.00 C ATOM 943 C SER A 59 11.631 21.193 5.817 1.00 0.00 C ATOM 944 O SER A 59 11.354 20.433 6.736 1.00 0.00 O ATOM 945 CB SER A 59 10.416 23.352 6.117 1.00 0.00 C ATOM 946 OG SER A 59 9.760 22.996 7.326 1.00 0.00 O ATOM 0 H SER A 59 9.114 20.831 6.016 1.00 0.00 H new ATOM 0 HA SER A 59 10.858 22.436 4.239 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.395 23.780 6.334 1.00 0.00 H new ATOM 0 HB3 SER A 59 9.843 24.116 5.591 1.00 0.00 H new ATOM 0 HG SER A 59 9.663 23.790 7.892 1.00 0.00 H new ATOM 952 N LYS A 60 12.834 21.249 5.277 1.00 0.00 N ATOM 953 CA LYS A 60 13.901 20.393 5.769 1.00 0.00 C ATOM 954 C LYS A 60 14.346 20.848 7.160 1.00 0.00 C ATOM 955 O LYS A 60 15.435 21.395 7.323 1.00 0.00 O ATOM 956 CB LYS A 60 15.087 20.437 4.812 1.00 0.00 C ATOM 957 CG LYS A 60 14.690 19.813 3.478 1.00 0.00 C ATOM 958 CD LYS A 60 15.907 19.752 2.561 1.00 0.00 C ATOM 959 CE LYS A 60 15.522 19.076 1.250 1.00 0.00 C ATOM 960 NZ LYS A 60 16.718 18.986 0.364 1.00 0.00 N ATOM 0 H LYS A 60 13.096 21.867 4.509 1.00 0.00 H new ATOM 0 HA LYS A 60 13.527 19.371 5.832 1.00 0.00 H new ATOM 0 HB2 LYS A 60 15.408 21.468 4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 60 15.933 19.899 5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 60 14.291 18.811 3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 60 13.899 20.400 3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 60 16.281 20.757 2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 60 16.713 19.200 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 60 15.126 18.080 1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 60 14.732 19.642 0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 16.454 18.525 -0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 17.077 19.942 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 17.458 18.428 0.836 1.00 0.00 H new ATOM 974 N ASN A 61 13.505 20.619 8.161 1.00 0.00 N ATOM 975 CA ASN A 61 13.850 21.016 9.517 1.00 0.00 C ATOM 976 C ASN A 61 15.059 20.216 9.997 1.00 0.00 C ATOM 977 O ASN A 61 15.110 18.997 9.840 1.00 0.00 O ATOM 978 CB ASN A 61 12.670 20.778 10.450 1.00 0.00 C ATOM 979 CG ASN A 61 11.770 22.016 10.474 1.00 0.00 C ATOM 980 OD1 ASN A 61 12.164 23.080 10.950 1.00 0.00 O ATOM 981 ND2 ASN A 61 10.574 21.918 9.967 1.00 0.00 N ATOM 0 H ASN A 61 12.595 20.169 8.062 1.00 0.00 H new ATOM 0 HA ASN A 61 14.095 22.078 9.523 1.00 0.00 H new ATOM 0 HB2 ASN A 61 12.101 19.910 10.117 1.00 0.00 H new ATOM 0 HB3 ASN A 61 13.028 20.558 11.456 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.954 22.728 9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.257 21.031 9.575 1.00 0.00 H new ATOM 988 N SER A 62 16.028 20.913 10.571 1.00 0.00 N ATOM 989 CA SER A 62 17.232 20.264 11.062 1.00 0.00 C ATOM 990 C SER A 62 16.963 19.622 12.424 1.00 0.00 C ATOM 991 O SER A 62 15.913 19.834 13.028 1.00 0.00 O ATOM 992 CB SER A 62 18.349 21.293 11.194 1.00 0.00 C ATOM 993 OG SER A 62 18.507 21.979 9.960 1.00 0.00 O ATOM 0 H SER A 62 16.004 21.924 10.707 1.00 0.00 H new ATOM 0 HA SER A 62 17.532 19.489 10.356 1.00 0.00 H new ATOM 0 HB2 SER A 62 18.114 22.001 11.989 1.00 0.00 H new ATOM 0 HB3 SER A 62 19.281 20.801 11.471 1.00 0.00 H new ATOM 0 HG SER A 62 19.224 22.642 10.044 1.00 0.00 H new ATOM 999 N SER A 63 17.920 18.842 12.902 1.00 0.00 N ATOM 1000 CA SER A 63 17.777 18.183 14.189 1.00 0.00 C ATOM 1001 C SER A 63 18.470 19.007 15.275 1.00 0.00 C ATOM 1002 O SER A 63 19.037 20.033 14.938 1.00 0.00 O ATOM 1003 CB SER A 63 18.395 16.791 14.122 1.00 0.00 C ATOM 1004 OG SER A 63 19.727 16.890 13.637 1.00 0.00 O ATOM 1005 OXT SER A 63 18.425 18.598 16.423 1.00 0.00 O ATOM 0 H SER A 63 18.799 18.651 12.421 1.00 0.00 H new ATOM 0 HA SER A 63 16.718 18.095 14.432 1.00 0.00 H new ATOM 0 HB2 SER A 63 18.389 16.330 15.110 1.00 0.00 H new ATOM 0 HB3 SER A 63 17.804 16.150 13.468 1.00 0.00 H new ATOM 0 HG SER A 63 20.127 15.996 13.595 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.560 4.148 16.912 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.759 5.980 19.124 1.00 0.00 ZN