USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -160:sc= -0.189 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.473 K(o=-0.66,f=0.16) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0495 USER MOD Single : A 5 SER OG : rot 46:sc= 0.824 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+ 168:sc= 0 (180deg=-0.182) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.101 K(o=-0.1,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.378 K(o=-0.38,f=-2.7) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 34 THR OG1 : rot -78:sc= 1.08 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00646) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 68:sc= 0.405 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.197 -26.513 20.649 1.00 0.00 N ATOM 2 CA GLY A 1 5.776 -27.776 20.072 1.00 0.00 C ATOM 3 C GLY A 1 5.390 -27.646 18.611 1.00 0.00 C ATOM 4 O GLY A 1 6.222 -27.837 17.724 1.00 0.00 O ATOM 0 H1 GLY A 1 6.450 -26.655 21.648 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.023 -26.153 20.130 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.420 -25.825 20.583 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.583 -28.503 20.168 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.928 -28.165 20.636 1.00 0.00 H new ATOM 8 N SER A 2 4.126 -27.323 18.361 1.00 0.00 N ATOM 9 CA SER A 2 3.630 -27.173 16.998 1.00 0.00 C ATOM 10 C SER A 2 2.542 -26.106 16.929 1.00 0.00 C ATOM 11 O SER A 2 1.587 -26.127 17.706 1.00 0.00 O ATOM 12 CB SER A 2 3.086 -28.507 16.481 1.00 0.00 C ATOM 13 OG SER A 2 4.118 -29.472 16.375 1.00 0.00 O ATOM 0 H SER A 2 3.426 -27.160 19.085 1.00 0.00 H new ATOM 0 HA SER A 2 4.462 -26.859 16.368 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.310 -28.872 17.154 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.620 -28.360 15.507 1.00 0.00 H new ATOM 0 HG SER A 2 3.744 -30.315 16.044 1.00 0.00 H new ATOM 19 N SER A 3 2.693 -25.175 15.993 1.00 0.00 N ATOM 20 CA SER A 3 1.726 -24.097 15.824 1.00 0.00 C ATOM 21 C SER A 3 0.299 -24.623 15.944 1.00 0.00 C ATOM 22 O SER A 3 0.041 -25.806 15.726 1.00 0.00 O ATOM 23 CB SER A 3 1.919 -23.418 14.466 1.00 0.00 C ATOM 24 OG SER A 3 0.848 -22.536 14.180 1.00 0.00 O ATOM 0 H SER A 3 3.476 -25.145 15.340 1.00 0.00 H new ATOM 0 HA SER A 3 1.893 -23.366 16.615 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.859 -22.867 14.462 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.990 -24.175 13.684 1.00 0.00 H new ATOM 0 HG SER A 3 0.996 -22.114 13.308 1.00 0.00 H new ATOM 30 N GLY A 4 -0.625 -23.733 16.294 1.00 0.00 N ATOM 31 CA GLY A 4 -2.015 -24.126 16.438 1.00 0.00 C ATOM 32 C GLY A 4 -2.964 -22.949 16.331 1.00 0.00 C ATOM 33 O GLY A 4 -3.867 -22.944 15.494 1.00 0.00 O ATOM 0 H GLY A 4 -0.436 -22.748 16.480 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.263 -24.860 15.671 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.153 -24.614 17.403 1.00 0.00 H new ATOM 37 N SER A 5 -2.761 -21.948 17.183 1.00 0.00 N ATOM 38 CA SER A 5 -3.609 -20.762 17.184 1.00 0.00 C ATOM 39 C SER A 5 -2.901 -19.587 16.518 1.00 0.00 C ATOM 40 O SER A 5 -2.268 -18.769 17.186 1.00 0.00 O ATOM 41 CB SER A 5 -4.001 -20.391 18.616 1.00 0.00 C ATOM 42 OG SER A 5 -2.854 -20.126 19.406 1.00 0.00 O ATOM 0 H SER A 5 -2.017 -21.935 17.881 1.00 0.00 H new ATOM 0 HA SER A 5 -4.510 -20.990 16.615 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.649 -19.514 18.604 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.574 -21.204 19.062 1.00 0.00 H new ATOM 0 HG SER A 5 -2.244 -19.541 18.911 1.00 0.00 H new ATOM 48 N SER A 6 -3.013 -19.509 15.196 1.00 0.00 N ATOM 49 CA SER A 6 -2.381 -18.436 14.437 1.00 0.00 C ATOM 50 C SER A 6 -3.145 -18.162 13.145 1.00 0.00 C ATOM 51 O SER A 6 -4.037 -18.919 12.765 1.00 0.00 O ATOM 52 CB SER A 6 -0.929 -18.797 14.117 1.00 0.00 C ATOM 53 OG SER A 6 -0.854 -19.679 13.011 1.00 0.00 O ATOM 0 H SER A 6 -3.536 -20.176 14.628 1.00 0.00 H new ATOM 0 HA SER A 6 -2.398 -17.533 15.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.365 -17.890 13.901 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.466 -19.261 14.988 1.00 0.00 H new ATOM 0 HG SER A 6 0.084 -19.893 12.826 1.00 0.00 H new ATOM 59 N GLY A 7 -2.787 -17.071 12.474 1.00 0.00 N ATOM 60 CA GLY A 7 -3.448 -16.714 11.232 1.00 0.00 C ATOM 61 C GLY A 7 -2.804 -15.521 10.554 1.00 0.00 C ATOM 62 O GLY A 7 -1.880 -14.913 11.096 1.00 0.00 O ATOM 0 H GLY A 7 -2.051 -16.428 12.768 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.427 -17.568 10.555 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.496 -16.492 11.433 1.00 0.00 H new ATOM 66 N THR A 8 -3.290 -15.184 9.364 1.00 0.00 N ATOM 67 CA THR A 8 -2.754 -14.058 8.609 1.00 0.00 C ATOM 68 C THR A 8 -3.800 -13.484 7.661 1.00 0.00 C ATOM 69 O THR A 8 -4.687 -14.197 7.194 1.00 0.00 O ATOM 70 CB THR A 8 -1.511 -14.467 7.797 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.926 -13.314 7.182 1.00 0.00 O ATOM 72 CG2 THR A 8 -1.874 -15.488 6.729 1.00 0.00 C ATOM 0 H THR A 8 -4.055 -15.675 8.902 1.00 0.00 H new ATOM 0 HA THR A 8 -2.470 -13.297 9.336 1.00 0.00 H new ATOM 0 HB THR A 8 -0.791 -14.919 8.480 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.135 -13.583 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.980 -15.762 6.168 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.292 -16.377 7.202 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.611 -15.058 6.050 1.00 0.00 H new ATOM 80 N GLY A 9 -3.691 -12.189 7.381 1.00 0.00 N ATOM 81 CA GLY A 9 -4.634 -11.540 6.489 1.00 0.00 C ATOM 82 C GLY A 9 -4.339 -11.822 5.029 1.00 0.00 C ATOM 83 O GLY A 9 -3.180 -11.849 4.617 1.00 0.00 O ATOM 0 H GLY A 9 -2.966 -11.577 7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.643 -11.878 6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.610 -10.464 6.660 1.00 0.00 H new ATOM 87 N GLU A 10 -5.391 -12.036 4.245 1.00 0.00 N ATOM 88 CA GLU A 10 -5.238 -12.320 2.823 1.00 0.00 C ATOM 89 C GLU A 10 -5.985 -11.291 1.979 1.00 0.00 C ATOM 90 O GLU A 10 -7.176 -11.441 1.705 1.00 0.00 O ATOM 91 CB GLU A 10 -5.750 -13.726 2.503 1.00 0.00 C ATOM 92 CG GLU A 10 -5.208 -14.289 1.200 1.00 0.00 C ATOM 93 CD GLU A 10 -5.937 -15.544 0.759 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.677 -16.616 1.343 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.766 -15.453 -0.170 1.00 0.00 O ATOM 0 H GLU A 10 -6.358 -12.018 4.570 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.177 -12.263 2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.480 -14.396 3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.839 -13.705 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.290 -13.532 0.420 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.148 -14.512 1.318 1.00 0.00 H new ATOM 102 N LYS A 11 -5.277 -10.244 1.569 1.00 0.00 N ATOM 103 CA LYS A 11 -5.870 -9.189 0.756 1.00 0.00 C ATOM 104 C LYS A 11 -5.157 -9.072 -0.588 1.00 0.00 C ATOM 105 O LYS A 11 -4.039 -9.556 -0.769 1.00 0.00 O ATOM 106 CB LYS A 11 -5.809 -7.851 1.495 1.00 0.00 C ATOM 107 CG LYS A 11 -7.046 -7.559 2.327 1.00 0.00 C ATOM 108 CD LYS A 11 -7.081 -8.403 3.590 1.00 0.00 C ATOM 109 CE LYS A 11 -6.345 -7.723 4.735 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.535 -8.446 6.023 1.00 0.00 N ATOM 0 H LYS A 11 -4.290 -10.103 1.787 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.913 -9.449 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.934 -7.844 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.673 -7.050 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.065 -6.502 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.939 -7.754 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.116 -8.585 3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.629 -9.375 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.282 -7.669 4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.701 -6.698 4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.865 -8.079 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.508 -8.303 6.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.365 -9.462 5.879 1.00 0.00 H new ATOM 124 N PRO A 12 -5.816 -8.415 -1.553 1.00 0.00 N ATOM 125 CA PRO A 12 -5.263 -8.217 -2.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.087 -7.247 -2.902 1.00 0.00 C ATOM 127 O PRO A 12 -3.109 -7.446 -3.622 1.00 0.00 O ATOM 128 CB PRO A 12 -6.441 -7.635 -3.683 1.00 0.00 C ATOM 129 CG PRO A 12 -7.298 -6.984 -2.654 1.00 0.00 C ATOM 130 CD PRO A 12 -7.152 -7.812 -1.408 1.00 0.00 C ATOM 0 HA PRO A 12 -4.869 -9.143 -3.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.102 -6.916 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.985 -8.415 -4.216 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.983 -5.955 -2.478 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.338 -6.948 -2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.221 -7.200 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.930 -8.572 -1.337 1.00 0.00 H new ATOM 138 N PHE A 13 -4.189 -6.196 -2.095 1.00 0.00 N ATOM 139 CA PHE A 13 -3.133 -5.194 -2.008 1.00 0.00 C ATOM 140 C PHE A 13 -2.115 -5.569 -0.935 1.00 0.00 C ATOM 141 O PHE A 13 -2.429 -5.588 0.254 1.00 0.00 O ATOM 142 CB PHE A 13 -3.731 -3.819 -1.701 1.00 0.00 C ATOM 143 CG PHE A 13 -4.890 -3.458 -2.586 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.185 -3.790 -2.223 1.00 0.00 C ATOM 145 CD2 PHE A 13 -4.684 -2.786 -3.780 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.253 -3.460 -3.035 1.00 0.00 C ATOM 147 CE2 PHE A 13 -5.748 -2.452 -4.596 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.035 -2.789 -4.223 1.00 0.00 C ATOM 0 H PHE A 13 -4.992 -6.016 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.623 -5.155 -2.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.058 -3.798 -0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.954 -3.062 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.362 -4.313 -1.295 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.680 -2.520 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.258 -3.726 -2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.574 -1.928 -5.524 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.869 -2.529 -4.858 1.00 0.00 H new ATOM 158 N GLU A 14 -0.893 -5.867 -1.367 1.00 0.00 N ATOM 159 CA GLU A 14 0.172 -6.243 -0.444 1.00 0.00 C ATOM 160 C GLU A 14 1.397 -5.353 -0.635 1.00 0.00 C ATOM 161 O GLU A 14 1.812 -5.082 -1.762 1.00 0.00 O ATOM 162 CB GLU A 14 0.557 -7.710 -0.645 1.00 0.00 C ATOM 163 CG GLU A 14 1.422 -8.271 0.471 1.00 0.00 C ATOM 164 CD GLU A 14 1.316 -9.779 0.589 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.388 -10.463 -0.453 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.161 -10.275 1.725 1.00 0.00 O ATOM 0 H GLU A 14 -0.616 -5.855 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.198 -6.108 0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.351 -8.308 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.089 -7.811 -1.591 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.462 -7.996 0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.129 -7.815 1.417 1.00 0.00 H new ATOM 173 N CYS A 15 1.971 -4.901 0.475 1.00 0.00 N ATOM 174 CA CYS A 15 3.147 -4.041 0.433 1.00 0.00 C ATOM 175 C CYS A 15 4.280 -4.707 -0.344 1.00 0.00 C ATOM 176 O CYS A 15 4.139 -5.830 -0.826 1.00 0.00 O ATOM 177 CB CYS A 15 3.613 -3.708 1.851 1.00 0.00 C ATOM 178 SG CYS A 15 4.434 -2.089 2.004 1.00 0.00 S ATOM 0 H CYS A 15 1.640 -5.117 1.415 1.00 0.00 H new ATOM 0 HA CYS A 15 2.873 -3.118 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.752 -3.731 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.300 -4.485 2.188 1.00 0.00 H new ATOM 183 N SER A 16 5.403 -4.005 -0.460 1.00 0.00 N ATOM 184 CA SER A 16 6.559 -4.526 -1.180 1.00 0.00 C ATOM 185 C SER A 16 7.753 -4.690 -0.245 1.00 0.00 C ATOM 186 O SER A 16 8.593 -5.566 -0.443 1.00 0.00 O ATOM 187 CB SER A 16 6.927 -3.595 -2.337 1.00 0.00 C ATOM 188 OG SER A 16 6.066 -3.794 -3.445 1.00 0.00 O ATOM 0 H SER A 16 5.537 -3.074 -0.065 1.00 0.00 H new ATOM 0 HA SER A 16 6.296 -5.505 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.866 -2.558 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.959 -3.774 -2.638 1.00 0.00 H new ATOM 0 HG SER A 16 6.321 -3.186 -4.170 1.00 0.00 H new ATOM 194 N GLU A 17 7.820 -3.839 0.774 1.00 0.00 N ATOM 195 CA GLU A 17 8.911 -3.889 1.740 1.00 0.00 C ATOM 196 C GLU A 17 8.606 -4.885 2.855 1.00 0.00 C ATOM 197 O GLU A 17 9.312 -5.880 3.023 1.00 0.00 O ATOM 198 CB GLU A 17 9.159 -2.501 2.336 1.00 0.00 C ATOM 199 CG GLU A 17 9.835 -1.538 1.374 1.00 0.00 C ATOM 200 CD GLU A 17 10.814 -0.612 2.069 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.118 -0.853 3.256 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.277 0.354 1.426 1.00 0.00 O ATOM 0 H GLU A 17 7.132 -3.107 0.952 1.00 0.00 H new ATOM 0 HA GLU A 17 9.809 -4.218 1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.207 -2.076 2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.776 -2.603 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.360 -2.106 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.075 -0.943 0.867 1.00 0.00 H new ATOM 209 N CYS A 18 7.551 -4.611 3.614 1.00 0.00 N ATOM 210 CA CYS A 18 7.152 -5.481 4.713 1.00 0.00 C ATOM 211 C CYS A 18 6.126 -6.510 4.247 1.00 0.00 C ATOM 212 O CYS A 18 5.835 -7.475 4.954 1.00 0.00 O ATOM 213 CB CYS A 18 6.574 -4.653 5.863 1.00 0.00 C ATOM 214 SG CYS A 18 5.079 -3.711 5.422 1.00 0.00 S ATOM 0 H CYS A 18 6.956 -3.792 3.488 1.00 0.00 H new ATOM 0 HA CYS A 18 8.038 -6.010 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.339 -5.319 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.337 -3.959 6.216 1.00 0.00 H new ATOM 219 N GLN A 19 5.581 -6.297 3.053 1.00 0.00 N ATOM 220 CA GLN A 19 4.588 -7.205 2.494 1.00 0.00 C ATOM 221 C GLN A 19 3.366 -7.302 3.402 1.00 0.00 C ATOM 222 O GLN A 19 2.932 -8.397 3.761 1.00 0.00 O ATOM 223 CB GLN A 19 5.195 -8.593 2.285 1.00 0.00 C ATOM 224 CG GLN A 19 6.377 -8.603 1.329 1.00 0.00 C ATOM 225 CD GLN A 19 5.950 -8.649 -0.125 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.797 -8.948 -0.437 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.880 -8.351 -1.025 1.00 0.00 N ATOM 0 H GLN A 19 5.811 -5.503 2.455 1.00 0.00 H new ATOM 0 HA GLN A 19 4.271 -6.807 1.530 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.515 -8.989 3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.425 -9.264 1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.984 -7.713 1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.008 -9.465 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.823 -8.109 -0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.651 -8.364 -2.019 1.00 0.00 H new ATOM 236 N LYS A 20 2.816 -6.151 3.771 1.00 0.00 N ATOM 237 CA LYS A 20 1.644 -6.105 4.637 1.00 0.00 C ATOM 238 C LYS A 20 0.361 -6.237 3.823 1.00 0.00 C ATOM 239 O LYS A 20 0.320 -5.872 2.648 1.00 0.00 O ATOM 240 CB LYS A 20 1.623 -4.798 5.433 1.00 0.00 C ATOM 241 CG LYS A 20 0.862 -4.896 6.743 1.00 0.00 C ATOM 242 CD LYS A 20 1.780 -5.269 7.895 1.00 0.00 C ATOM 243 CE LYS A 20 1.003 -5.457 9.189 1.00 0.00 C ATOM 244 NZ LYS A 20 1.898 -5.792 10.331 1.00 0.00 N ATOM 0 H LYS A 20 3.163 -5.236 3.484 1.00 0.00 H new ATOM 0 HA LYS A 20 1.702 -6.944 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.648 -4.492 5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.175 -4.016 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.378 -3.943 6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.072 -5.641 6.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.314 -6.188 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.531 -4.490 8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.450 -4.545 9.416 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.268 -6.251 9.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.330 -5.912 11.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.407 -6.676 10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.583 -5.023 10.472 1.00 0.00 H new ATOM 258 N ALA A 21 -0.685 -6.759 4.455 1.00 0.00 N ATOM 259 CA ALA A 21 -1.970 -6.935 3.790 1.00 0.00 C ATOM 260 C ALA A 21 -2.843 -5.694 3.945 1.00 0.00 C ATOM 261 O ALA A 21 -3.127 -5.258 5.061 1.00 0.00 O ATOM 262 CB ALA A 21 -2.686 -8.159 4.342 1.00 0.00 C ATOM 0 H ALA A 21 -0.668 -7.067 5.427 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.784 -7.085 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.644 -8.279 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.074 -9.045 4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.853 -8.031 5.411 1.00 0.00 H new ATOM 268 N PHE A 22 -3.265 -5.129 2.819 1.00 0.00 N ATOM 269 CA PHE A 22 -4.105 -3.937 2.830 1.00 0.00 C ATOM 270 C PHE A 22 -5.429 -4.198 2.119 1.00 0.00 C ATOM 271 O PHE A 22 -5.477 -4.907 1.114 1.00 0.00 O ATOM 272 CB PHE A 22 -3.376 -2.768 2.163 1.00 0.00 C ATOM 273 CG PHE A 22 -2.256 -2.209 2.992 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.508 -1.273 3.981 1.00 0.00 C ATOM 275 CD2 PHE A 22 -0.949 -2.620 2.782 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.479 -0.756 4.746 1.00 0.00 C ATOM 277 CE2 PHE A 22 0.084 -2.108 3.544 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.181 -1.174 4.526 1.00 0.00 C ATOM 0 H PHE A 22 -3.039 -5.477 1.887 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.315 -3.680 3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.977 -3.099 1.204 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.094 -1.975 1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.521 -0.943 4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.735 -3.349 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.690 -0.027 5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.098 -2.438 3.372 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.625 -0.771 5.121 1.00 0.00 H new ATOM 288 N ASN A 23 -6.503 -3.620 2.648 1.00 0.00 N ATOM 289 CA ASN A 23 -7.829 -3.790 2.065 1.00 0.00 C ATOM 290 C ASN A 23 -8.013 -2.877 0.857 1.00 0.00 C ATOM 291 O ASN A 23 -8.475 -3.310 -0.199 1.00 0.00 O ATOM 292 CB ASN A 23 -8.909 -3.499 3.109 1.00 0.00 C ATOM 293 CG ASN A 23 -8.888 -4.491 4.255 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.803 -5.701 4.042 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.966 -3.983 5.479 1.00 0.00 N ATOM 0 H ASN A 23 -6.481 -3.030 3.480 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.923 -4.824 1.734 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.769 -2.492 3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.888 -3.521 2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.957 -4.602 6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.035 -2.974 5.609 1.00 0.00 H new ATOM 302 N THR A 24 -7.648 -1.608 1.020 1.00 0.00 N ATOM 303 CA THR A 24 -7.774 -0.633 -0.056 1.00 0.00 C ATOM 304 C THR A 24 -6.407 -0.122 -0.497 1.00 0.00 C ATOM 305 O THR A 24 -5.504 0.053 0.321 1.00 0.00 O ATOM 306 CB THR A 24 -8.643 0.565 0.370 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.131 1.136 1.579 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.089 0.137 0.578 1.00 0.00 C ATOM 0 H THR A 24 -7.263 -1.232 1.887 1.00 0.00 H new ATOM 0 HA THR A 24 -8.255 -1.143 -0.890 1.00 0.00 H new ATOM 0 HB THR A 24 -8.611 1.310 -0.425 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.832 1.667 2.012 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.684 0.999 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.485 -0.271 -0.352 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.135 -0.624 1.357 1.00 0.00 H new ATOM 316 N LYS A 25 -6.261 0.116 -1.796 1.00 0.00 N ATOM 317 CA LYS A 25 -5.004 0.609 -2.348 1.00 0.00 C ATOM 318 C LYS A 25 -4.606 1.930 -1.698 1.00 0.00 C ATOM 319 O LYS A 25 -3.480 2.086 -1.225 1.00 0.00 O ATOM 320 CB LYS A 25 -5.124 0.789 -3.863 1.00 0.00 C ATOM 321 CG LYS A 25 -3.871 1.355 -4.509 1.00 0.00 C ATOM 322 CD LYS A 25 -2.728 0.355 -4.479 1.00 0.00 C ATOM 323 CE LYS A 25 -1.780 0.557 -5.652 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.599 -0.346 -5.572 1.00 0.00 N ATOM 0 H LYS A 25 -6.998 -0.025 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.229 -0.128 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.354 -0.175 -4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.963 1.451 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.086 1.632 -5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.573 2.266 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.178 0.457 -3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.129 -0.658 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.313 0.376 -6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.444 1.594 -5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.023 -0.178 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.076 -0.156 -4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.918 -1.336 -5.578 1.00 0.00 H new ATOM 338 N SER A 26 -5.538 2.878 -1.676 1.00 0.00 N ATOM 339 CA SER A 26 -5.283 4.187 -1.086 1.00 0.00 C ATOM 340 C SER A 26 -4.522 4.051 0.230 1.00 0.00 C ATOM 341 O SER A 26 -3.538 4.750 0.466 1.00 0.00 O ATOM 342 CB SER A 26 -6.599 4.930 -0.852 1.00 0.00 C ATOM 343 OG SER A 26 -7.312 5.098 -2.065 1.00 0.00 O ATOM 0 H SER A 26 -6.476 2.764 -2.060 1.00 0.00 H new ATOM 0 HA SER A 26 -4.670 4.759 -1.783 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.211 4.376 -0.140 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.396 5.904 -0.408 1.00 0.00 H new ATOM 0 HG SER A 26 -8.150 5.574 -1.889 1.00 0.00 H new ATOM 349 N ASN A 27 -4.987 3.144 1.083 1.00 0.00 N ATOM 350 CA ASN A 27 -4.352 2.915 2.376 1.00 0.00 C ATOM 351 C ASN A 27 -2.918 2.425 2.199 1.00 0.00 C ATOM 352 O ASN A 27 -1.993 2.936 2.831 1.00 0.00 O ATOM 353 CB ASN A 27 -5.154 1.896 3.189 1.00 0.00 C ATOM 354 CG ASN A 27 -6.299 2.536 3.949 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.388 2.422 5.172 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.183 3.214 3.227 1.00 0.00 N ATOM 0 H ASN A 27 -5.801 2.556 0.902 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.330 3.863 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.548 1.131 2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.490 1.393 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.975 3.666 3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.070 3.283 2.216 1.00 0.00 H new ATOM 363 N LEU A 28 -2.741 1.431 1.335 1.00 0.00 N ATOM 364 CA LEU A 28 -1.419 0.872 1.073 1.00 0.00 C ATOM 365 C LEU A 28 -0.439 1.963 0.654 1.00 0.00 C ATOM 366 O LEU A 28 0.638 2.100 1.235 1.00 0.00 O ATOM 367 CB LEU A 28 -1.504 -0.200 -0.016 1.00 0.00 C ATOM 368 CG LEU A 28 -0.172 -0.666 -0.604 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.694 -1.300 0.474 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.406 -1.644 -1.746 1.00 0.00 C ATOM 0 H LEU A 28 -3.496 0.996 0.804 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.055 0.417 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.020 -1.067 0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.122 0.183 -0.828 1.00 0.00 H new ATOM 0 HG LEU A 28 0.353 0.204 -0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.638 -1.626 0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.890 -0.570 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.175 -2.159 0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.553 -1.965 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.952 -2.512 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.987 -1.157 -2.529 1.00 0.00 H new ATOM 382 N ILE A 29 -0.821 2.737 -0.357 1.00 0.00 N ATOM 383 CA ILE A 29 0.023 3.817 -0.851 1.00 0.00 C ATOM 384 C ILE A 29 0.485 4.719 0.289 1.00 0.00 C ATOM 385 O ILE A 29 1.667 5.048 0.394 1.00 0.00 O ATOM 386 CB ILE A 29 -0.713 4.672 -1.900 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.152 3.802 -3.080 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.177 5.810 -2.376 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.312 4.382 -3.860 1.00 0.00 C ATOM 0 H ILE A 29 -1.709 2.636 -0.849 1.00 0.00 H new ATOM 0 HA ILE A 29 0.891 3.351 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.602 5.102 -1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.306 3.663 -3.753 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.431 2.815 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.358 6.405 -3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.445 6.441 -1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.082 5.401 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.569 3.713 -4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.173 4.496 -3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.030 5.356 -4.260 1.00 0.00 H new ATOM 401 N VAL A 30 -0.455 5.115 1.141 1.00 0.00 N ATOM 402 CA VAL A 30 -0.144 5.977 2.275 1.00 0.00 C ATOM 403 C VAL A 30 0.850 5.307 3.218 1.00 0.00 C ATOM 404 O VAL A 30 1.476 5.967 4.048 1.00 0.00 O ATOM 405 CB VAL A 30 -1.414 6.346 3.064 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.076 7.285 4.212 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.451 6.970 2.142 1.00 0.00 C ATOM 0 H VAL A 30 -1.438 4.853 1.068 1.00 0.00 H new ATOM 0 HA VAL A 30 0.300 6.886 1.869 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.837 5.434 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.986 7.535 4.758 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.371 6.797 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.629 8.197 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.342 7.225 2.716 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.040 7.873 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.715 6.260 1.358 1.00 0.00 H new ATOM 417 N HIS A 31 0.991 3.992 3.084 1.00 0.00 N ATOM 418 CA HIS A 31 1.910 3.232 3.923 1.00 0.00 C ATOM 419 C HIS A 31 3.258 3.055 3.230 1.00 0.00 C ATOM 420 O HIS A 31 4.308 3.280 3.830 1.00 0.00 O ATOM 421 CB HIS A 31 1.314 1.866 4.262 1.00 0.00 C ATOM 422 CG HIS A 31 2.302 0.913 4.862 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.727 0.994 6.171 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.948 -0.148 4.323 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.593 0.026 6.412 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.744 -0.681 5.307 1.00 0.00 N ATOM 0 H HIS A 31 0.480 3.431 2.402 1.00 0.00 H new ATOM 0 HA HIS A 31 2.066 3.790 4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.485 2.003 4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.900 1.424 3.356 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.420 1.693 6.848 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.855 -0.508 3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.092 -0.156 7.352 1.00 0.00 H new ATOM 434 N GLN A 32 3.218 2.648 1.965 1.00 0.00 N ATOM 435 CA GLN A 32 4.437 2.439 1.192 1.00 0.00 C ATOM 436 C GLN A 32 5.410 3.598 1.386 1.00 0.00 C ATOM 437 O GLN A 32 6.626 3.406 1.388 1.00 0.00 O ATOM 438 CB GLN A 32 4.104 2.281 -0.292 1.00 0.00 C ATOM 439 CG GLN A 32 3.539 0.914 -0.646 1.00 0.00 C ATOM 440 CD GLN A 32 3.173 0.797 -2.113 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.482 1.655 -2.663 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.635 -0.270 -2.755 1.00 0.00 N ATOM 0 H GLN A 32 2.356 2.457 1.454 1.00 0.00 H new ATOM 0 HA GLN A 32 4.912 1.526 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.384 3.048 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.006 2.455 -0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.271 0.146 -0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.655 0.722 -0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.204 -0.956 -2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.421 -0.403 -3.743 1.00 0.00 H new ATOM 451 N ARG A 33 4.867 4.799 1.549 1.00 0.00 N ATOM 452 CA ARG A 33 5.687 5.989 1.742 1.00 0.00 C ATOM 453 C ARG A 33 6.482 5.897 3.041 1.00 0.00 C ATOM 454 O ARG A 33 7.643 6.301 3.102 1.00 0.00 O ATOM 455 CB ARG A 33 4.810 7.243 1.755 1.00 0.00 C ATOM 456 CG ARG A 33 3.696 7.195 2.788 1.00 0.00 C ATOM 457 CD ARG A 33 2.873 8.474 2.778 1.00 0.00 C ATOM 458 NE ARG A 33 2.243 8.729 4.071 1.00 0.00 N ATOM 459 CZ ARG A 33 1.880 9.938 4.485 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.083 10.996 3.712 1.00 0.00 N ATOM 461 NH2 ARG A 33 1.312 10.090 5.675 1.00 0.00 N ATOM 0 H ARG A 33 3.862 4.974 1.551 1.00 0.00 H new ATOM 0 HA ARG A 33 6.389 6.054 0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.437 8.113 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.372 7.380 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.048 6.342 2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.123 7.044 3.779 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.514 9.315 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.105 8.405 2.008 1.00 0.00 H new ATOM 0 HE ARG A 33 2.073 7.936 4.689 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.519 10.883 2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.803 11.923 4.033 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.154 9.278 6.272 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.034 11.019 5.992 1.00 0.00 H new ATOM 475 N THR A 34 5.847 5.362 4.080 1.00 0.00 N ATOM 476 CA THR A 34 6.493 5.218 5.379 1.00 0.00 C ATOM 477 C THR A 34 7.789 4.425 5.263 1.00 0.00 C ATOM 478 O THR A 34 8.667 4.521 6.121 1.00 0.00 O ATOM 479 CB THR A 34 5.567 4.521 6.393 1.00 0.00 C ATOM 480 OG1 THR A 34 5.382 3.149 6.025 1.00 0.00 O ATOM 481 CG2 THR A 34 4.217 5.219 6.461 1.00 0.00 C ATOM 0 H THR A 34 4.886 5.021 4.047 1.00 0.00 H new ATOM 0 HA THR A 34 6.716 6.224 5.734 1.00 0.00 H new ATOM 0 HB THR A 34 6.036 4.573 7.376 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.737 3.092 5.289 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.580 4.709 7.184 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.358 6.255 6.769 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.744 5.194 5.479 1.00 0.00 H new ATOM 489 N HIS A 35 7.905 3.640 4.196 1.00 0.00 N ATOM 490 CA HIS A 35 9.096 2.831 3.967 1.00 0.00 C ATOM 491 C HIS A 35 10.228 3.679 3.395 1.00 0.00 C ATOM 492 O HIS A 35 10.747 3.394 2.315 1.00 0.00 O ATOM 493 CB HIS A 35 8.779 1.675 3.018 1.00 0.00 C ATOM 494 CG HIS A 35 8.251 0.457 3.712 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.970 -0.240 4.659 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.065 -0.185 3.593 1.00 0.00 C ATOM 497 CE1 HIS A 35 8.250 -1.261 5.091 1.00 0.00 C ATOM 498 NE2 HIS A 35 7.090 -1.249 4.460 1.00 0.00 N ATOM 0 H HIS A 35 7.188 3.547 3.476 1.00 0.00 H new ATOM 0 HA HIS A 35 9.419 2.426 4.926 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.047 2.010 2.283 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.682 1.408 2.470 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.910 -0.005 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.251 0.089 2.938 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.558 -1.982 5.834 1.00 0.00 H new ATOM 506 N THR A 36 10.606 4.723 4.126 1.00 0.00 N ATOM 507 CA THR A 36 11.675 5.614 3.690 1.00 0.00 C ATOM 508 C THR A 36 12.672 5.867 4.815 1.00 0.00 C ATOM 509 O THR A 36 13.882 5.753 4.622 1.00 0.00 O ATOM 510 CB THR A 36 11.117 6.963 3.201 1.00 0.00 C ATOM 511 OG1 THR A 36 12.165 7.936 3.146 1.00 0.00 O ATOM 512 CG2 THR A 36 10.008 7.455 4.119 1.00 0.00 C ATOM 0 H THR A 36 10.188 4.972 5.022 1.00 0.00 H new ATOM 0 HA THR A 36 12.183 5.118 2.863 1.00 0.00 H new ATOM 0 HB THR A 36 10.703 6.819 2.203 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.802 8.791 2.833 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.630 8.410 3.753 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.198 6.726 4.135 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.401 7.583 5.128 1.00 0.00 H new ATOM 520 N GLY A 37 12.156 6.211 5.991 1.00 0.00 N ATOM 521 CA GLY A 37 13.016 6.475 7.130 1.00 0.00 C ATOM 522 C GLY A 37 12.431 7.509 8.071 1.00 0.00 C ATOM 523 O GLY A 37 11.655 7.175 8.965 1.00 0.00 O ATOM 0 H GLY A 37 11.158 6.312 6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.186 5.547 7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.988 6.819 6.776 1.00 0.00 H new ATOM 527 N GLU A 38 12.807 8.769 7.870 1.00 0.00 N ATOM 528 CA GLU A 38 12.315 9.854 8.711 1.00 0.00 C ATOM 529 C GLU A 38 12.842 9.720 10.136 1.00 0.00 C ATOM 530 O GLU A 38 12.126 9.980 11.103 1.00 0.00 O ATOM 531 CB GLU A 38 10.785 9.869 8.720 1.00 0.00 C ATOM 532 CG GLU A 38 10.192 11.196 9.164 1.00 0.00 C ATOM 533 CD GLU A 38 8.678 11.161 9.242 1.00 0.00 C ATOM 534 OE1 GLU A 38 8.043 10.749 8.249 1.00 0.00 O ATOM 535 OE2 GLU A 38 8.129 11.545 10.296 1.00 0.00 O ATOM 0 H GLU A 38 13.449 9.063 7.134 1.00 0.00 H new ATOM 0 HA GLU A 38 12.678 10.794 8.295 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.422 9.635 7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.426 9.081 9.382 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.596 11.462 10.141 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.498 11.978 8.469 1.00 0.00 H new ATOM 542 N LYS A 39 14.101 9.312 10.259 1.00 0.00 N ATOM 543 CA LYS A 39 14.727 9.143 11.565 1.00 0.00 C ATOM 544 C LYS A 39 15.904 10.099 11.732 1.00 0.00 C ATOM 545 O LYS A 39 16.543 10.509 10.764 1.00 0.00 O ATOM 546 CB LYS A 39 15.200 7.699 11.744 1.00 0.00 C ATOM 547 CG LYS A 39 16.283 7.287 10.762 1.00 0.00 C ATOM 548 CD LYS A 39 17.671 7.573 11.310 1.00 0.00 C ATOM 549 CE LYS A 39 18.755 7.138 10.336 1.00 0.00 C ATOM 550 NZ LYS A 39 18.910 5.657 10.303 1.00 0.00 N ATOM 0 H LYS A 39 14.708 9.092 9.469 1.00 0.00 H new ATOM 0 HA LYS A 39 13.984 9.373 12.329 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.575 7.572 12.760 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.347 7.030 11.633 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.190 6.224 10.541 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.145 7.821 9.822 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.770 8.639 11.514 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.803 7.053 12.259 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.512 7.500 9.337 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.703 7.596 10.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.692 5.404 9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.117 5.308 11.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.029 5.223 9.959 1.00 0.00 H new ATOM 564 N PRO A 40 16.199 10.462 12.989 1.00 0.00 N ATOM 565 CA PRO A 40 17.302 11.372 13.313 1.00 0.00 C ATOM 566 C PRO A 40 18.667 10.737 13.071 1.00 0.00 C ATOM 567 O PRO A 40 18.886 9.571 13.399 1.00 0.00 O ATOM 568 CB PRO A 40 17.101 11.657 14.803 1.00 0.00 C ATOM 569 CG PRO A 40 16.361 10.472 15.320 1.00 0.00 C ATOM 570 CD PRO A 40 15.479 10.011 14.192 1.00 0.00 C ATOM 0 HA PRO A 40 17.290 12.266 12.689 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.056 11.781 15.314 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.535 12.575 14.957 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.050 9.684 15.624 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.769 10.734 16.197 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.349 8.929 14.200 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.484 10.452 14.254 1.00 0.00 H new ATOM 578 N SER A 41 19.581 11.511 12.496 1.00 0.00 N ATOM 579 CA SER A 41 20.925 11.023 12.208 1.00 0.00 C ATOM 580 C SER A 41 21.387 10.040 13.279 1.00 0.00 C ATOM 581 O SER A 41 21.383 10.353 14.469 1.00 0.00 O ATOM 582 CB SER A 41 21.907 12.192 12.115 1.00 0.00 C ATOM 583 OG SER A 41 23.169 11.762 11.638 1.00 0.00 O ATOM 0 H SER A 41 19.416 12.479 12.220 1.00 0.00 H new ATOM 0 HA SER A 41 20.898 10.504 11.250 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.505 12.957 11.450 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.023 12.652 13.096 1.00 0.00 H new ATOM 0 HG SER A 41 23.778 12.528 11.586 1.00 0.00 H new ATOM 589 N GLY A 42 21.785 8.847 12.847 1.00 0.00 N ATOM 590 CA GLY A 42 22.245 7.835 13.781 1.00 0.00 C ATOM 591 C GLY A 42 23.756 7.722 13.815 1.00 0.00 C ATOM 592 O GLY A 42 24.478 8.650 13.449 1.00 0.00 O ATOM 0 H GLY A 42 21.797 8.563 11.867 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.879 8.073 14.780 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.818 6.871 13.507 1.00 0.00 H new ATOM 596 N PRO A 43 24.256 6.562 14.266 1.00 0.00 N ATOM 597 CA PRO A 43 25.696 6.304 14.359 1.00 0.00 C ATOM 598 C PRO A 43 26.350 6.166 12.989 1.00 0.00 C ATOM 599 O PRO A 43 27.548 5.900 12.886 1.00 0.00 O ATOM 600 CB PRO A 43 25.771 4.980 15.123 1.00 0.00 C ATOM 601 CG PRO A 43 24.468 4.310 14.848 1.00 0.00 C ATOM 602 CD PRO A 43 23.455 5.413 14.720 1.00 0.00 C ATOM 0 HA PRO A 43 26.226 7.123 14.845 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.609 4.372 14.781 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.913 5.146 16.191 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.519 3.718 13.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.202 3.627 15.655 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.674 5.160 14.003 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.962 5.618 15.670 1.00 0.00 H new ATOM 610 N SER A 44 25.557 6.348 11.938 1.00 0.00 N ATOM 611 CA SER A 44 26.058 6.241 10.574 1.00 0.00 C ATOM 612 C SER A 44 26.310 7.622 9.977 1.00 0.00 C ATOM 613 O SER A 44 25.507 8.539 10.145 1.00 0.00 O ATOM 614 CB SER A 44 25.065 5.470 9.702 1.00 0.00 C ATOM 615 OG SER A 44 25.238 4.071 9.847 1.00 0.00 O ATOM 0 H SER A 44 24.564 6.570 12.006 1.00 0.00 H new ATOM 0 HA SER A 44 27.003 5.699 10.603 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.046 5.744 9.976 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.200 5.750 8.657 1.00 0.00 H new ATOM 0 HG SER A 44 24.591 3.601 9.281 1.00 0.00 H new ATOM 621 N SER A 45 27.433 7.762 9.279 1.00 0.00 N ATOM 622 CA SER A 45 27.795 9.032 8.660 1.00 0.00 C ATOM 623 C SER A 45 27.670 8.951 7.142 1.00 0.00 C ATOM 624 O SER A 45 28.535 9.432 6.410 1.00 0.00 O ATOM 625 CB SER A 45 29.222 9.424 9.046 1.00 0.00 C ATOM 626 OG SER A 45 30.172 8.602 8.390 1.00 0.00 O ATOM 0 H SER A 45 28.107 7.012 9.128 1.00 0.00 H new ATOM 0 HA SER A 45 27.106 9.795 9.024 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.399 10.468 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.347 9.339 10.126 1.00 0.00 H new ATOM 0 HG SER A 45 30.157 8.788 7.428 1.00 0.00 H new ATOM 632 N GLY A 46 26.587 8.337 6.674 1.00 0.00 N ATOM 633 CA GLY A 46 26.369 8.203 5.246 1.00 0.00 C ATOM 634 C GLY A 46 25.378 9.219 4.713 1.00 0.00 C ATOM 635 O GLY A 46 24.230 9.226 5.156 1.00 0.00 O ATOM 0 H GLY A 46 25.857 7.930 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.319 8.318 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.006 7.198 5.030 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.154 -1.854 4.275 1.00 0.00 ZN