USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 132:sc= 0.0267 (180deg=0) USER MOD Single : A 2 SER OG : rot 15:sc= 1.2 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 50:sc= 0.445 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0397) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -48:sc= 0.00413 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0107 K(o=-0.011,f=-0.59) USER MOD Single : A 32 HIS : no HE2:sc= -0.436 K(o=-0.44,f=-0.98) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= -1.28 (180deg=-1.41) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.173 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.299 15.269 15.028 1.00 0.00 N ATOM 2 CA GLY A 1 -20.138 15.813 13.692 1.00 0.00 C ATOM 3 C GLY A 1 -18.691 16.122 13.363 1.00 0.00 C ATOM 4 O GLY A 1 -17.912 16.488 14.242 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.069 15.770 15.516 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.529 14.257 14.965 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.414 15.390 15.561 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.529 15.102 12.964 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.731 16.723 13.600 1.00 0.00 H new ATOM 8 N SER A 2 -18.330 15.972 12.092 1.00 0.00 N ATOM 9 CA SER A 2 -16.966 16.233 11.649 1.00 0.00 C ATOM 10 C SER A 2 -16.909 16.404 10.134 1.00 0.00 C ATOM 11 O SER A 2 -17.723 15.839 9.404 1.00 0.00 O ATOM 12 CB SER A 2 -16.041 15.092 12.080 1.00 0.00 C ATOM 13 OG SER A 2 -15.685 15.213 13.446 1.00 0.00 O ATOM 0 H SER A 2 -18.964 15.671 11.351 1.00 0.00 H new ATOM 0 HA SER A 2 -16.630 17.160 12.114 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.536 14.135 11.913 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.141 15.097 11.465 1.00 0.00 H new ATOM 0 HG SER A 2 -16.279 15.858 13.883 1.00 0.00 H new ATOM 19 N SER A 3 -15.941 17.187 9.669 1.00 0.00 N ATOM 20 CA SER A 3 -15.780 17.437 8.242 1.00 0.00 C ATOM 21 C SER A 3 -14.723 16.513 7.645 1.00 0.00 C ATOM 22 O SER A 3 -14.916 15.941 6.573 1.00 0.00 O ATOM 23 CB SER A 3 -15.393 18.897 7.999 1.00 0.00 C ATOM 24 OG SER A 3 -14.262 19.260 8.771 1.00 0.00 O ATOM 0 H SER A 3 -15.257 17.659 10.260 1.00 0.00 H new ATOM 0 HA SER A 3 -16.733 17.235 7.753 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.179 19.048 6.941 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.232 19.546 8.250 1.00 0.00 H new ATOM 0 HG SER A 3 -14.034 20.197 8.596 1.00 0.00 H new ATOM 30 N GLY A 4 -13.603 16.372 8.349 1.00 0.00 N ATOM 31 CA GLY A 4 -12.532 15.516 7.874 1.00 0.00 C ATOM 32 C GLY A 4 -11.312 16.304 7.436 1.00 0.00 C ATOM 33 O GLY A 4 -10.193 16.014 7.860 1.00 0.00 O ATOM 0 H GLY A 4 -13.419 16.835 9.239 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.248 14.822 8.665 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.893 14.917 7.038 1.00 0.00 H new ATOM 37 N SER A 5 -11.528 17.301 6.585 1.00 0.00 N ATOM 38 CA SER A 5 -10.437 18.129 6.085 1.00 0.00 C ATOM 39 C SER A 5 -9.925 19.069 7.174 1.00 0.00 C ATOM 40 O SER A 5 -10.354 20.218 7.269 1.00 0.00 O ATOM 41 CB SER A 5 -10.897 18.939 4.872 1.00 0.00 C ATOM 42 OG SER A 5 -12.061 19.689 5.171 1.00 0.00 O ATOM 0 H SER A 5 -12.449 17.555 6.227 1.00 0.00 H new ATOM 0 HA SER A 5 -9.622 17.470 5.785 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.099 19.611 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.098 18.267 4.037 1.00 0.00 H new ATOM 0 HG SER A 5 -11.921 20.193 6.000 1.00 0.00 H new ATOM 48 N SER A 6 -9.005 18.569 7.993 1.00 0.00 N ATOM 49 CA SER A 6 -8.437 19.361 9.077 1.00 0.00 C ATOM 50 C SER A 6 -6.983 19.718 8.785 1.00 0.00 C ATOM 51 O SER A 6 -6.569 20.866 8.946 1.00 0.00 O ATOM 52 CB SER A 6 -8.531 18.596 10.399 1.00 0.00 C ATOM 53 OG SER A 6 -9.856 18.605 10.901 1.00 0.00 O ATOM 0 H SER A 6 -8.638 17.620 7.926 1.00 0.00 H new ATOM 0 HA SER A 6 -9.010 20.285 9.158 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.202 17.567 10.252 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.859 19.044 11.131 1.00 0.00 H new ATOM 0 HG SER A 6 -9.889 18.108 11.745 1.00 0.00 H new ATOM 59 N GLY A 7 -6.211 18.725 8.354 1.00 0.00 N ATOM 60 CA GLY A 7 -4.811 18.953 8.046 1.00 0.00 C ATOM 61 C GLY A 7 -4.526 18.881 6.559 1.00 0.00 C ATOM 62 O GLY A 7 -5.402 19.151 5.737 1.00 0.00 O ATOM 0 H GLY A 7 -6.530 17.767 8.213 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.514 19.932 8.423 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.202 18.213 8.566 1.00 0.00 H new ATOM 66 N THR A 8 -3.295 18.518 6.212 1.00 0.00 N ATOM 67 CA THR A 8 -2.895 18.414 4.814 1.00 0.00 C ATOM 68 C THR A 8 -2.531 16.979 4.451 1.00 0.00 C ATOM 69 O THR A 8 -1.371 16.580 4.543 1.00 0.00 O ATOM 70 CB THR A 8 -1.695 19.330 4.503 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.007 20.682 4.855 1.00 0.00 O ATOM 72 CG2 THR A 8 -1.325 19.256 3.030 1.00 0.00 C ATOM 0 H THR A 8 -2.558 18.291 6.880 1.00 0.00 H new ATOM 0 HA THR A 8 -3.750 18.731 4.217 1.00 0.00 H new ATOM 0 HB THR A 8 -0.844 18.989 5.092 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.239 21.257 4.656 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.476 19.911 2.835 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.059 18.231 2.773 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.174 19.573 2.425 1.00 0.00 H new ATOM 80 N GLY A 9 -3.531 16.207 4.037 1.00 0.00 N ATOM 81 CA GLY A 9 -3.296 14.824 3.666 1.00 0.00 C ATOM 82 C GLY A 9 -3.323 14.613 2.165 1.00 0.00 C ATOM 83 O GLY A 9 -3.949 13.675 1.675 1.00 0.00 O ATOM 0 H GLY A 9 -4.500 16.515 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.330 14.505 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.052 14.193 4.132 1.00 0.00 H new ATOM 87 N GLU A 10 -2.642 15.491 1.434 1.00 0.00 N ATOM 88 CA GLU A 10 -2.593 15.397 -0.020 1.00 0.00 C ATOM 89 C GLU A 10 -1.155 15.254 -0.508 1.00 0.00 C ATOM 90 O GLU A 10 -0.506 16.239 -0.863 1.00 0.00 O ATOM 91 CB GLU A 10 -3.239 16.631 -0.655 1.00 0.00 C ATOM 92 CG GLU A 10 -4.743 16.701 -0.457 1.00 0.00 C ATOM 93 CD GLU A 10 -5.442 17.472 -1.560 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.192 17.168 -2.745 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.238 18.378 -1.239 1.00 0.00 O ATOM 0 H GLU A 10 -2.118 16.274 1.825 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.150 14.509 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.784 17.527 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.021 16.636 -1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.147 15.690 -0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.958 17.172 0.502 1.00 0.00 H new ATOM 102 N LYS A 11 -0.661 14.021 -0.523 1.00 0.00 N ATOM 103 CA LYS A 11 0.700 13.746 -0.967 1.00 0.00 C ATOM 104 C LYS A 11 0.729 13.403 -2.453 1.00 0.00 C ATOM 105 O LYS A 11 -0.085 12.625 -2.951 1.00 0.00 O ATOM 106 CB LYS A 11 1.302 12.596 -0.156 1.00 0.00 C ATOM 107 CG LYS A 11 2.819 12.545 -0.206 1.00 0.00 C ATOM 108 CD LYS A 11 3.441 13.691 0.574 1.00 0.00 C ATOM 109 CE LYS A 11 3.679 13.313 2.028 1.00 0.00 C ATOM 110 NZ LYS A 11 4.817 14.069 2.619 1.00 0.00 N ATOM 0 H LYS A 11 -1.184 13.195 -0.232 1.00 0.00 H new ATOM 0 HA LYS A 11 1.295 14.645 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.984 12.690 0.882 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.903 11.652 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.166 11.596 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.151 12.587 -1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.386 13.976 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.787 14.562 0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.775 13.507 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.879 12.244 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.883 13.859 3.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.701 13.788 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.663 15.089 2.485 1.00 0.00 H new ATOM 124 N PRO A 12 1.688 13.995 -3.180 1.00 0.00 N ATOM 125 CA PRO A 12 1.847 13.765 -4.619 1.00 0.00 C ATOM 126 C PRO A 12 2.343 12.357 -4.930 1.00 0.00 C ATOM 127 O PRO A 12 1.910 11.736 -5.901 1.00 0.00 O ATOM 128 CB PRO A 12 2.893 14.804 -5.031 1.00 0.00 C ATOM 129 CG PRO A 12 3.669 15.074 -3.788 1.00 0.00 C ATOM 130 CD PRO A 12 2.693 14.933 -2.652 1.00 0.00 C ATOM 0 HA PRO A 12 0.901 13.857 -5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.536 14.425 -5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.422 15.712 -5.409 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.495 14.370 -3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.103 16.074 -3.808 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.174 14.543 -1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.247 15.891 -2.384 1.00 0.00 H new ATOM 138 N PHE A 13 3.254 11.859 -4.100 1.00 0.00 N ATOM 139 CA PHE A 13 3.809 10.524 -4.288 1.00 0.00 C ATOM 140 C PHE A 13 3.249 9.552 -3.253 1.00 0.00 C ATOM 141 O PHE A 13 3.041 9.911 -2.094 1.00 0.00 O ATOM 142 CB PHE A 13 5.336 10.565 -4.191 1.00 0.00 C ATOM 143 CG PHE A 13 5.970 11.546 -5.135 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.957 11.320 -6.502 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.578 12.695 -4.656 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.540 12.220 -7.373 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.163 13.600 -5.522 1.00 0.00 C ATOM 148 CZ PHE A 13 7.143 13.362 -6.882 1.00 0.00 C ATOM 0 H PHE A 13 3.623 12.360 -3.292 1.00 0.00 H new ATOM 0 HA PHE A 13 3.524 10.175 -5.281 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.621 10.819 -3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.732 9.570 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.486 10.430 -6.891 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.595 12.886 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.524 12.031 -8.436 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.635 14.491 -5.136 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.598 14.068 -7.561 1.00 0.00 H new ATOM 158 N LYS A 14 3.005 8.317 -3.681 1.00 0.00 N ATOM 159 CA LYS A 14 2.470 7.291 -2.795 1.00 0.00 C ATOM 160 C LYS A 14 2.829 5.897 -3.297 1.00 0.00 C ATOM 161 O LYS A 14 2.646 5.583 -4.473 1.00 0.00 O ATOM 162 CB LYS A 14 0.950 7.428 -2.682 1.00 0.00 C ATOM 163 CG LYS A 14 0.497 8.790 -2.184 1.00 0.00 C ATOM 164 CD LYS A 14 -0.987 8.799 -1.857 1.00 0.00 C ATOM 165 CE LYS A 14 -1.835 8.677 -3.114 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.094 10.003 -3.740 1.00 0.00 N ATOM 0 H LYS A 14 3.170 8.003 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 14 2.916 7.429 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.503 7.240 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.574 6.660 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.068 9.062 -1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.708 9.544 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.217 7.976 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.240 9.721 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.330 8.029 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.784 8.201 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.675 9.877 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.598 10.613 -3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.190 10.447 -3.999 1.00 0.00 H new ATOM 180 N CYS A 15 3.340 5.063 -2.397 1.00 0.00 N ATOM 181 CA CYS A 15 3.725 3.701 -2.748 1.00 0.00 C ATOM 182 C CYS A 15 2.579 2.975 -3.447 1.00 0.00 C ATOM 183 O CYS A 15 1.466 2.903 -2.926 1.00 0.00 O ATOM 184 CB CYS A 15 4.144 2.928 -1.496 1.00 0.00 C ATOM 185 SG CYS A 15 4.993 1.354 -1.843 1.00 0.00 S ATOM 0 H CYS A 15 3.497 5.307 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 15 4.571 3.755 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.801 3.558 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.258 2.726 -0.894 1.00 0.00 H new ATOM 190 N VAL A 16 2.859 2.438 -4.630 1.00 0.00 N ATOM 191 CA VAL A 16 1.853 1.717 -5.400 1.00 0.00 C ATOM 192 C VAL A 16 1.630 0.317 -4.838 1.00 0.00 C ATOM 193 O VAL A 16 0.902 -0.486 -5.420 1.00 0.00 O ATOM 194 CB VAL A 16 2.256 1.604 -6.883 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.328 0.541 -7.066 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.039 1.300 -7.743 1.00 0.00 C ATOM 0 H VAL A 16 3.775 2.489 -5.076 1.00 0.00 H new ATOM 0 HA VAL A 16 0.927 2.288 -5.325 1.00 0.00 H new ATOM 0 HB VAL A 16 2.669 2.560 -7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.600 0.476 -8.120 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.208 0.807 -6.480 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.946 -0.423 -6.730 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.341 1.224 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.594 0.357 -7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.308 2.101 -7.635 1.00 0.00 H new ATOM 206 N GLU A 17 2.261 0.034 -3.703 1.00 0.00 N ATOM 207 CA GLU A 17 2.131 -1.269 -3.062 1.00 0.00 C ATOM 208 C GLU A 17 1.305 -1.167 -1.783 1.00 0.00 C ATOM 209 O GLU A 17 0.577 -2.092 -1.424 1.00 0.00 O ATOM 210 CB GLU A 17 3.512 -1.847 -2.746 1.00 0.00 C ATOM 211 CG GLU A 17 4.419 -1.955 -3.961 1.00 0.00 C ATOM 212 CD GLU A 17 5.692 -2.726 -3.671 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.641 -3.973 -3.655 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.740 -2.081 -3.460 1.00 0.00 O ATOM 0 H GLU A 17 2.867 0.689 -3.209 1.00 0.00 H new ATOM 0 HA GLU A 17 1.616 -1.935 -3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.996 -1.221 -1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.390 -2.836 -2.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.878 -2.445 -4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.676 -0.954 -4.308 1.00 0.00 H new ATOM 221 N CYS A 18 1.425 -0.034 -1.098 1.00 0.00 N ATOM 222 CA CYS A 18 0.693 0.191 0.142 1.00 0.00 C ATOM 223 C CYS A 18 -0.036 1.531 0.107 1.00 0.00 C ATOM 224 O CYS A 18 -1.110 1.681 0.689 1.00 0.00 O ATOM 225 CB CYS A 18 1.646 0.147 1.338 1.00 0.00 C ATOM 226 SG CYS A 18 2.866 1.500 1.366 1.00 0.00 S ATOM 0 H CYS A 18 2.023 0.742 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.046 -0.603 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.061 0.181 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.176 -0.806 1.332 1.00 0.00 H new ATOM 231 N GLY A 19 0.557 2.504 -0.579 1.00 0.00 N ATOM 232 CA GLY A 19 -0.049 3.819 -0.678 1.00 0.00 C ATOM 233 C GLY A 19 0.569 4.815 0.283 1.00 0.00 C ATOM 234 O GLY A 19 -0.076 5.784 0.685 1.00 0.00 O ATOM 0 H GLY A 19 1.447 2.405 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.057 4.189 -1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.117 3.740 -0.477 1.00 0.00 H new ATOM 238 N LYS A 20 1.822 4.577 0.655 1.00 0.00 N ATOM 239 CA LYS A 20 2.528 5.461 1.575 1.00 0.00 C ATOM 240 C LYS A 20 2.441 6.911 1.111 1.00 0.00 C ATOM 241 O LYS A 20 1.760 7.221 0.134 1.00 0.00 O ATOM 242 CB LYS A 20 3.995 5.040 1.693 1.00 0.00 C ATOM 243 CG LYS A 20 4.270 4.116 2.867 1.00 0.00 C ATOM 244 CD LYS A 20 4.655 4.896 4.113 1.00 0.00 C ATOM 245 CE LYS A 20 4.691 4.001 5.342 1.00 0.00 C ATOM 246 NZ LYS A 20 3.355 3.900 5.993 1.00 0.00 N ATOM 0 H LYS A 20 2.370 3.779 0.333 1.00 0.00 H new ATOM 0 HA LYS A 20 2.053 5.382 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.297 4.542 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.614 5.932 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.385 3.514 3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.072 3.425 2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.632 5.356 3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.942 5.705 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.032 3.006 5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.415 4.394 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.421 3.282 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.040 4.846 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.670 3.502 5.320 1.00 0.00 H new ATOM 260 N GLY A 21 3.136 7.797 1.819 1.00 0.00 N ATOM 261 CA GLY A 21 3.123 9.204 1.464 1.00 0.00 C ATOM 262 C GLY A 21 4.507 9.823 1.500 1.00 0.00 C ATOM 263 O GLY A 21 5.147 9.870 2.550 1.00 0.00 O ATOM 0 H GLY A 21 3.707 7.565 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.702 9.320 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.469 9.743 2.150 1.00 0.00 H new ATOM 267 N PHE A 22 4.971 10.298 0.348 1.00 0.00 N ATOM 268 CA PHE A 22 6.289 10.915 0.252 1.00 0.00 C ATOM 269 C PHE A 22 6.213 12.245 -0.491 1.00 0.00 C ATOM 270 O PHE A 22 5.330 12.455 -1.322 1.00 0.00 O ATOM 271 CB PHE A 22 7.264 9.975 -0.461 1.00 0.00 C ATOM 272 CG PHE A 22 7.325 8.602 0.146 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.008 8.384 1.331 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.699 7.530 -0.469 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.066 7.122 1.891 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.753 6.266 0.086 1.00 0.00 C ATOM 277 CZ PHE A 22 7.437 6.062 1.269 1.00 0.00 C ATOM 0 H PHE A 22 4.454 10.267 -0.531 1.00 0.00 H new ATOM 0 HA PHE A 22 6.650 11.103 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.973 9.888 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.261 10.416 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.501 9.210 1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.162 7.684 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.603 6.965 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.261 5.439 -0.404 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.480 5.075 1.706 1.00 0.00 H new ATOM 287 N SER A 23 7.145 13.142 -0.183 1.00 0.00 N ATOM 288 CA SER A 23 7.183 14.454 -0.818 1.00 0.00 C ATOM 289 C SER A 23 8.267 14.509 -1.890 1.00 0.00 C ATOM 290 O SER A 23 8.605 15.581 -2.392 1.00 0.00 O ATOM 291 CB SER A 23 7.429 15.543 0.229 1.00 0.00 C ATOM 292 OG SER A 23 6.894 16.786 -0.192 1.00 0.00 O ATOM 0 H SER A 23 7.884 12.984 0.502 1.00 0.00 H new ATOM 0 HA SER A 23 6.218 14.628 -1.294 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.975 15.250 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.500 15.646 0.407 1.00 0.00 H new ATOM 0 HG SER A 23 7.172 16.966 -1.114 1.00 0.00 H new ATOM 298 N ARG A 24 8.808 13.345 -2.235 1.00 0.00 N ATOM 299 CA ARG A 24 9.854 13.259 -3.246 1.00 0.00 C ATOM 300 C ARG A 24 10.033 11.821 -3.723 1.00 0.00 C ATOM 301 O ARG A 24 10.083 10.891 -2.918 1.00 0.00 O ATOM 302 CB ARG A 24 11.176 13.791 -2.689 1.00 0.00 C ATOM 303 CG ARG A 24 11.435 13.388 -1.247 1.00 0.00 C ATOM 304 CD ARG A 24 12.580 14.186 -0.642 1.00 0.00 C ATOM 305 NE ARG A 24 12.808 13.840 0.758 1.00 0.00 N ATOM 306 CZ ARG A 24 12.077 14.313 1.761 1.00 0.00 C ATOM 307 NH1 ARG A 24 11.075 15.147 1.519 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.346 13.952 3.009 1.00 0.00 N ATOM 0 H ARG A 24 8.539 12.449 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 24 9.553 13.871 -4.097 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.995 13.429 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.179 14.879 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.531 13.542 -0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.668 12.324 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.490 14.004 -1.213 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.361 15.251 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 24 13.571 13.200 0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.864 15.427 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.515 15.509 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.115 13.310 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.783 14.316 3.778 1.00 0.00 H new ATOM 322 N ARG A 25 10.128 11.646 -5.037 1.00 0.00 N ATOM 323 CA ARG A 25 10.299 10.322 -5.622 1.00 0.00 C ATOM 324 C ARG A 25 11.355 9.524 -4.861 1.00 0.00 C ATOM 325 O ARG A 25 11.187 8.331 -4.614 1.00 0.00 O ATOM 326 CB ARG A 25 10.695 10.438 -7.095 1.00 0.00 C ATOM 327 CG ARG A 25 9.537 10.801 -8.010 1.00 0.00 C ATOM 328 CD ARG A 25 10.012 11.077 -9.427 1.00 0.00 C ATOM 329 NE ARG A 25 10.016 9.869 -10.249 1.00 0.00 N ATOM 330 CZ ARG A 25 10.712 9.747 -11.373 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.458 10.753 -11.808 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.663 8.616 -12.065 1.00 0.00 N ATOM 0 H ARG A 25 10.089 12.405 -5.717 1.00 0.00 H new ATOM 0 HA ARG A 25 9.348 9.795 -5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.476 11.192 -7.194 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.123 9.491 -7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.811 9.988 -8.020 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.025 11.680 -7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.366 11.826 -9.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.017 11.498 -9.397 1.00 0.00 H new ATOM 0 HE ARG A 25 9.453 9.076 -9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.498 11.624 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.991 10.656 -12.672 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.090 7.840 -11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.198 8.523 -12.928 1.00 0.00 H new ATOM 346 N SER A 26 12.444 10.193 -4.495 1.00 0.00 N ATOM 347 CA SER A 26 13.529 9.547 -3.767 1.00 0.00 C ATOM 348 C SER A 26 12.999 8.819 -2.535 1.00 0.00 C ATOM 349 O SER A 26 13.187 7.612 -2.385 1.00 0.00 O ATOM 350 CB SER A 26 14.579 10.579 -3.351 1.00 0.00 C ATOM 351 OG SER A 26 15.025 11.331 -4.466 1.00 0.00 O ATOM 0 H SER A 26 12.598 11.182 -4.691 1.00 0.00 H new ATOM 0 HA SER A 26 13.992 8.815 -4.429 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.158 11.249 -2.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.426 10.074 -2.887 1.00 0.00 H new ATOM 0 HG SER A 26 15.694 11.985 -4.173 1.00 0.00 H new ATOM 357 N ALA A 27 12.335 9.562 -1.656 1.00 0.00 N ATOM 358 CA ALA A 27 11.776 8.989 -0.438 1.00 0.00 C ATOM 359 C ALA A 27 10.848 7.822 -0.757 1.00 0.00 C ATOM 360 O ALA A 27 10.701 6.896 0.042 1.00 0.00 O ATOM 361 CB ALA A 27 11.034 10.055 0.355 1.00 0.00 C ATOM 0 H ALA A 27 12.171 10.563 -1.765 1.00 0.00 H new ATOM 0 HA ALA A 27 12.599 8.610 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.622 9.613 1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.724 10.855 0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.224 10.461 -0.251 1.00 0.00 H new ATOM 367 N LEU A 28 10.222 7.873 -1.928 1.00 0.00 N ATOM 368 CA LEU A 28 9.306 6.820 -2.352 1.00 0.00 C ATOM 369 C LEU A 28 10.066 5.663 -2.994 1.00 0.00 C ATOM 370 O LEU A 28 9.611 4.521 -2.973 1.00 0.00 O ATOM 371 CB LEU A 28 8.278 7.378 -3.337 1.00 0.00 C ATOM 372 CG LEU A 28 7.467 6.343 -4.119 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.743 5.403 -3.167 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.477 7.032 -5.047 1.00 0.00 C ATOM 0 H LEU A 28 10.332 8.632 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 28 8.788 6.445 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.584 8.013 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.798 8.017 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 28 8.154 5.754 -4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.171 4.674 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.471 4.884 -2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.067 5.977 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.909 6.281 -5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.794 7.646 -4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.018 7.664 -5.752 1.00 0.00 H new ATOM 386 N ASN A 29 11.229 5.968 -3.562 1.00 0.00 N ATOM 387 CA ASN A 29 12.053 4.954 -4.208 1.00 0.00 C ATOM 388 C ASN A 29 12.791 4.111 -3.172 1.00 0.00 C ATOM 389 O ASN A 29 13.100 2.944 -3.411 1.00 0.00 O ATOM 390 CB ASN A 29 13.058 5.611 -5.156 1.00 0.00 C ATOM 391 CG ASN A 29 12.408 6.107 -6.434 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.565 5.427 -7.019 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.798 7.298 -6.872 1.00 0.00 N ATOM 0 H ASN A 29 11.621 6.909 -3.588 1.00 0.00 H new ATOM 0 HA ASN A 29 11.396 4.300 -4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.540 6.447 -4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.841 4.895 -5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.396 7.684 -7.726 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.500 7.827 -6.355 1.00 0.00 H new ATOM 400 N VAL A 30 13.070 4.712 -2.019 1.00 0.00 N ATOM 401 CA VAL A 30 13.770 4.018 -0.945 1.00 0.00 C ATOM 402 C VAL A 30 12.833 3.077 -0.196 1.00 0.00 C ATOM 403 O VAL A 30 13.184 1.934 0.094 1.00 0.00 O ATOM 404 CB VAL A 30 14.390 5.011 0.055 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.319 5.919 0.639 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.129 4.266 1.157 1.00 0.00 C ATOM 0 H VAL A 30 12.822 5.678 -1.805 1.00 0.00 H new ATOM 0 HA VAL A 30 14.567 3.438 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 30 15.110 5.634 -0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.776 6.614 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.839 6.479 -0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.573 5.316 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.561 4.983 1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.432 3.617 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.924 3.663 0.719 1.00 0.00 H new ATOM 416 N HIS A 31 11.637 3.567 0.115 1.00 0.00 N ATOM 417 CA HIS A 31 10.646 2.770 0.830 1.00 0.00 C ATOM 418 C HIS A 31 10.248 1.542 0.017 1.00 0.00 C ATOM 419 O HIS A 31 9.810 0.533 0.571 1.00 0.00 O ATOM 420 CB HIS A 31 9.410 3.614 1.141 1.00 0.00 C ATOM 421 CG HIS A 31 8.200 2.800 1.485 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.860 2.467 2.779 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.248 2.251 0.694 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.751 1.749 2.770 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.359 1.604 1.517 1.00 0.00 N ATOM 0 H HIS A 31 11.331 4.512 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 31 11.092 2.435 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.636 4.283 1.972 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.183 4.242 0.279 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.383 2.733 3.613 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.197 2.311 -0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.250 1.349 3.639 1.00 0.00 H new ATOM 433 N HIS A 32 10.401 1.634 -1.300 1.00 0.00 N ATOM 434 CA HIS A 32 10.057 0.531 -2.189 1.00 0.00 C ATOM 435 C HIS A 32 10.935 -0.686 -1.911 1.00 0.00 C ATOM 436 O HIS A 32 10.448 -1.814 -1.841 1.00 0.00 O ATOM 437 CB HIS A 32 10.207 0.958 -3.649 1.00 0.00 C ATOM 438 CG HIS A 32 8.954 1.531 -4.237 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.776 1.720 -5.592 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.812 1.955 -3.647 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.580 2.238 -5.808 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.975 2.390 -4.644 1.00 0.00 N ATOM 0 H HIS A 32 10.761 2.462 -1.775 1.00 0.00 H new ATOM 0 HA HIS A 32 9.018 0.259 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.004 1.698 -3.723 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.516 0.096 -4.241 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.461 1.495 -6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.599 1.952 -2.588 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.167 2.494 -6.773 1.00 0.00 H new ATOM 450 N LYS A 33 12.233 -0.448 -1.752 1.00 0.00 N ATOM 451 CA LYS A 33 13.180 -1.523 -1.480 1.00 0.00 C ATOM 452 C LYS A 33 12.719 -2.369 -0.298 1.00 0.00 C ATOM 453 O LYS A 33 13.118 -3.526 -0.155 1.00 0.00 O ATOM 454 CB LYS A 33 14.569 -0.947 -1.198 1.00 0.00 C ATOM 455 CG LYS A 33 15.389 -0.694 -2.451 1.00 0.00 C ATOM 456 CD LYS A 33 15.193 0.720 -2.970 1.00 0.00 C ATOM 457 CE LYS A 33 16.211 1.679 -2.372 1.00 0.00 C ATOM 458 NZ LYS A 33 16.271 1.572 -0.888 1.00 0.00 N ATOM 0 H LYS A 33 12.653 0.480 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 33 13.230 -2.161 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.460 -0.011 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.113 -1.634 -0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.445 -0.860 -2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.105 -1.409 -3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.281 0.725 -4.056 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.186 1.061 -2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.195 1.471 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.955 2.701 -2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.913 2.299 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.320 1.712 -0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.622 0.630 -0.622 1.00 0.00 H new ATOM 472 N LEU A 34 11.875 -1.787 0.547 1.00 0.00 N ATOM 473 CA LEU A 34 11.357 -2.488 1.717 1.00 0.00 C ATOM 474 C LEU A 34 10.334 -3.543 1.310 1.00 0.00 C ATOM 475 O LEU A 34 10.256 -4.613 1.915 1.00 0.00 O ATOM 476 CB LEU A 34 10.723 -1.494 2.692 1.00 0.00 C ATOM 477 CG LEU A 34 11.656 -0.426 3.263 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.872 0.578 4.094 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.755 -1.068 4.096 1.00 0.00 C ATOM 0 H LEU A 34 11.535 -0.831 0.444 1.00 0.00 H new ATOM 0 HA LEU A 34 12.191 -2.988 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.898 -0.994 2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.293 -2.054 3.522 1.00 0.00 H new ATOM 0 HG LEU A 34 12.121 0.105 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.552 1.331 4.492 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.122 1.062 3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.379 0.062 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.410 -0.293 4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.309 -1.625 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.335 -1.747 3.471 1.00 0.00 H new ATOM 491 N HIS A 35 9.551 -3.236 0.281 1.00 0.00 N ATOM 492 CA HIS A 35 8.533 -4.159 -0.208 1.00 0.00 C ATOM 493 C HIS A 35 9.175 -5.352 -0.910 1.00 0.00 C ATOM 494 O HIS A 35 8.942 -6.504 -0.539 1.00 0.00 O ATOM 495 CB HIS A 35 7.581 -3.442 -1.165 1.00 0.00 C ATOM 496 CG HIS A 35 6.453 -2.740 -0.474 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.364 -3.402 0.052 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.250 -1.425 -0.222 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.539 -2.526 0.596 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.054 -1.319 0.443 1.00 0.00 N ATOM 0 H HIS A 35 9.602 -2.355 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 35 7.967 -4.524 0.649 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.146 -2.716 -1.750 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.171 -4.167 -1.867 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.218 -4.411 0.025 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.907 -0.612 -0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.603 -2.757 1.083 1.00 0.00 H new ATOM 508 N THR A 36 9.985 -5.071 -1.926 1.00 0.00 N ATOM 509 CA THR A 36 10.658 -6.120 -2.680 1.00 0.00 C ATOM 510 C THR A 36 11.695 -6.836 -1.821 1.00 0.00 C ATOM 511 O THR A 36 12.897 -6.629 -1.981 1.00 0.00 O ATOM 512 CB THR A 36 11.350 -5.554 -3.935 1.00 0.00 C ATOM 513 OG1 THR A 36 11.995 -6.609 -4.657 1.00 0.00 O ATOM 514 CG2 THR A 36 12.373 -4.493 -3.556 1.00 0.00 C ATOM 0 H THR A 36 10.191 -4.124 -2.245 1.00 0.00 H new ATOM 0 HA THR A 36 9.891 -6.831 -2.986 1.00 0.00 H new ATOM 0 HB THR A 36 10.590 -5.095 -4.566 1.00 0.00 H new ATOM 0 HG1 THR A 36 12.431 -6.241 -5.454 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.849 -4.108 -4.458 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.874 -3.678 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.130 -4.933 -2.906 1.00 0.00 H new ATOM 522 N GLY A 37 11.221 -7.680 -0.910 1.00 0.00 N ATOM 523 CA GLY A 37 12.120 -8.414 -0.039 1.00 0.00 C ATOM 524 C GLY A 37 11.392 -9.411 0.840 1.00 0.00 C ATOM 525 O GLY A 37 10.328 -9.109 1.380 1.00 0.00 O ATOM 0 H GLY A 37 10.230 -7.869 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.858 -8.940 -0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.666 -7.711 0.590 1.00 0.00 H new ATOM 529 N GLU A 38 11.964 -10.602 0.981 1.00 0.00 N ATOM 530 CA GLU A 38 11.360 -11.647 1.799 1.00 0.00 C ATOM 531 C GLU A 38 9.839 -11.621 1.678 1.00 0.00 C ATOM 532 O GLU A 38 9.123 -11.841 2.655 1.00 0.00 O ATOM 533 CB GLU A 38 11.769 -11.480 3.264 1.00 0.00 C ATOM 534 CG GLU A 38 13.132 -12.068 3.586 1.00 0.00 C ATOM 535 CD GLU A 38 13.672 -11.592 4.920 1.00 0.00 C ATOM 536 OE1 GLU A 38 13.906 -10.374 5.065 1.00 0.00 O ATOM 537 OE2 GLU A 38 13.862 -12.437 5.820 1.00 0.00 O ATOM 0 H GLU A 38 12.844 -10.867 0.540 1.00 0.00 H new ATOM 0 HA GLU A 38 11.720 -12.610 1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.773 -10.419 3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.019 -11.954 3.898 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.062 -13.156 3.594 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.835 -11.800 2.797 1.00 0.00 H new ATOM 544 N LYS A 39 9.352 -11.351 0.472 1.00 0.00 N ATOM 545 CA LYS A 39 7.916 -11.296 0.220 1.00 0.00 C ATOM 546 C LYS A 39 7.364 -12.685 -0.084 1.00 0.00 C ATOM 547 O LYS A 39 8.068 -13.564 -0.581 1.00 0.00 O ATOM 548 CB LYS A 39 7.618 -10.350 -0.945 1.00 0.00 C ATOM 549 CG LYS A 39 8.215 -10.804 -2.266 1.00 0.00 C ATOM 550 CD LYS A 39 7.839 -9.865 -3.400 1.00 0.00 C ATOM 551 CE LYS A 39 7.766 -10.599 -4.730 1.00 0.00 C ATOM 552 NZ LYS A 39 9.099 -11.108 -5.156 1.00 0.00 N ATOM 0 H LYS A 39 9.931 -11.167 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 39 7.428 -10.919 1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.538 -10.255 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.002 -9.359 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.300 -10.853 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.868 -11.811 -2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.876 -9.401 -3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.572 -9.061 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.068 -11.432 -4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.372 -9.928 -5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.007 -11.602 -6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.758 -10.310 -5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.464 -11.768 -4.440 1.00 0.00 H new ATOM 566 N PRO A 40 6.073 -12.888 0.218 1.00 0.00 N ATOM 567 CA PRO A 40 5.397 -14.168 -0.017 1.00 0.00 C ATOM 568 C PRO A 40 5.197 -14.453 -1.502 1.00 0.00 C ATOM 569 O PRO A 40 5.709 -13.732 -2.357 1.00 0.00 O ATOM 570 CB PRO A 40 4.047 -13.989 0.680 1.00 0.00 C ATOM 571 CG PRO A 40 3.815 -12.518 0.686 1.00 0.00 C ATOM 572 CD PRO A 40 5.173 -11.885 0.811 1.00 0.00 C ATOM 0 HA PRO A 40 5.977 -15.011 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.254 -14.513 0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.068 -14.390 1.693 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.318 -12.198 -0.230 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.171 -12.228 1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.224 -10.935 0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.427 -11.682 1.851 1.00 0.00 H new ATOM 580 N SER A 41 4.447 -15.510 -1.801 1.00 0.00 N ATOM 581 CA SER A 41 4.182 -15.892 -3.182 1.00 0.00 C ATOM 582 C SER A 41 3.387 -14.807 -3.903 1.00 0.00 C ATOM 583 O SER A 41 3.791 -14.325 -4.960 1.00 0.00 O ATOM 584 CB SER A 41 3.417 -17.217 -3.229 1.00 0.00 C ATOM 585 OG SER A 41 2.175 -17.113 -2.555 1.00 0.00 O ATOM 0 H SER A 41 4.013 -16.116 -1.105 1.00 0.00 H new ATOM 0 HA SER A 41 5.139 -16.015 -3.689 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.248 -17.506 -4.266 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.017 -18.004 -2.772 1.00 0.00 H new ATOM 0 HG SER A 41 1.705 -17.972 -2.601 1.00 0.00 H new ATOM 591 N GLY A 42 2.253 -14.429 -3.322 1.00 0.00 N ATOM 592 CA GLY A 42 1.418 -13.404 -3.922 1.00 0.00 C ATOM 593 C GLY A 42 1.595 -12.052 -3.260 1.00 0.00 C ATOM 594 O GLY A 42 1.382 -11.892 -2.058 1.00 0.00 O ATOM 0 H GLY A 42 1.897 -14.814 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.656 -13.320 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.373 -13.705 -3.853 1.00 0.00 H new ATOM 598 N PRO A 43 1.994 -11.047 -4.054 1.00 0.00 N ATOM 599 CA PRO A 43 2.209 -9.684 -3.560 1.00 0.00 C ATOM 600 C PRO A 43 0.905 -8.994 -3.178 1.00 0.00 C ATOM 601 O PRO A 43 -0.182 -9.496 -3.464 1.00 0.00 O ATOM 602 CB PRO A 43 2.862 -8.975 -4.748 1.00 0.00 C ATOM 603 CG PRO A 43 2.402 -9.736 -5.943 1.00 0.00 C ATOM 604 CD PRO A 43 2.266 -11.165 -5.497 1.00 0.00 C ATOM 0 HA PRO A 43 2.814 -9.670 -2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.556 -7.930 -4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.949 -8.985 -4.666 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.451 -9.349 -6.309 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.118 -9.649 -6.760 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.455 -11.673 -6.019 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.175 -11.734 -5.689 1.00 0.00 H new ATOM 612 N SER A 44 1.020 -7.839 -2.529 1.00 0.00 N ATOM 613 CA SER A 44 -0.151 -7.081 -2.105 1.00 0.00 C ATOM 614 C SER A 44 -0.379 -5.878 -3.016 1.00 0.00 C ATOM 615 O SER A 44 -0.701 -4.785 -2.550 1.00 0.00 O ATOM 616 CB SER A 44 0.014 -6.615 -0.657 1.00 0.00 C ATOM 617 OG SER A 44 1.130 -5.752 -0.523 1.00 0.00 O ATOM 0 H SER A 44 1.912 -7.408 -2.286 1.00 0.00 H new ATOM 0 HA SER A 44 -1.020 -7.735 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.890 -6.099 -0.333 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.139 -7.480 -0.005 1.00 0.00 H new ATOM 0 HG SER A 44 1.213 -5.467 0.411 1.00 0.00 H new ATOM 623 N SER A 45 -0.209 -6.088 -4.317 1.00 0.00 N ATOM 624 CA SER A 45 -0.391 -5.021 -5.294 1.00 0.00 C ATOM 625 C SER A 45 -1.638 -4.202 -4.977 1.00 0.00 C ATOM 626 O SER A 45 -2.496 -4.628 -4.205 1.00 0.00 O ATOM 627 CB SER A 45 -0.495 -5.604 -6.705 1.00 0.00 C ATOM 628 OG SER A 45 -0.106 -4.653 -7.680 1.00 0.00 O ATOM 0 H SER A 45 0.055 -6.988 -4.719 1.00 0.00 H new ATOM 0 HA SER A 45 0.477 -4.364 -5.244 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.136 -6.489 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.519 -5.925 -6.894 1.00 0.00 H new ATOM 0 HG SER A 45 -0.180 -5.051 -8.573 1.00 0.00 H new ATOM 634 N GLY A 46 -1.732 -3.020 -5.580 1.00 0.00 N ATOM 635 CA GLY A 46 -2.877 -2.158 -5.350 1.00 0.00 C ATOM 636 C GLY A 46 -3.128 -1.208 -6.504 1.00 0.00 C ATOM 637 O GLY A 46 -3.706 -0.144 -6.288 1.00 0.00 O ATOM 0 H GLY A 46 -1.036 -2.644 -6.224 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.763 -2.772 -5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.718 -1.583 -4.438 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.868 0.724 0.417 1.00 0.00 ZN