USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 278 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 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= -0.288 K(o=-0.29,f=1) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0141 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.467 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-2.5) USER MOD Single : A 34 SER OG : rot 180:sc= -0.017 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.695 K(o=0.7,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 170:sc= 1.91 (180deg=1.82) USER MOD Single : A 48 GLN : amide:sc= 0.889 K(o=0.89,f=-0.076) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -152:sc= 1.15 (180deg=0.576) USER MOD Single : A 55 GLN : amide:sc= 1.32 K(o=1.3,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00218 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.015 -0.050 -6.309 1.00 0.00 N ATOM 2 CA GLN A 22 -5.980 -1.051 -5.947 1.00 0.00 C ATOM 3 C GLN A 22 -6.189 -1.480 -4.496 1.00 0.00 C ATOM 4 O GLN A 22 -6.292 -0.626 -3.621 1.00 0.00 O ATOM 5 CB GLN A 22 -4.539 -0.523 -6.149 1.00 0.00 C ATOM 6 CG GLN A 22 -3.960 -0.726 -7.565 1.00 0.00 C ATOM 7 CD GLN A 22 -4.503 0.211 -8.646 1.00 0.00 C ATOM 8 OE1 GLN A 22 -5.570 0.797 -8.535 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.799 0.387 -9.741 1.00 0.00 N ATOM 0 HA GLN A 22 -6.093 -1.904 -6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.523 0.542 -5.916 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.884 -1.017 -5.431 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.878 -0.605 -7.516 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.152 -1.754 -7.872 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.906 -0.092 -9.855 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.146 1.002 -10.477 1.00 0.00 H new ATOM 20 N THR A 23 -6.288 -2.786 -4.234 1.00 0.00 N ATOM 21 CA THR A 23 -6.681 -3.370 -2.934 1.00 0.00 C ATOM 22 C THR A 23 -5.892 -2.829 -1.737 1.00 0.00 C ATOM 23 O THR A 23 -4.663 -2.769 -1.776 1.00 0.00 O ATOM 24 CB THR A 23 -6.556 -4.904 -2.990 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.159 -5.374 -4.177 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.258 -5.611 -1.832 1.00 0.00 C ATOM 0 H THR A 23 -6.092 -3.496 -4.940 1.00 0.00 H new ATOM 0 HA THR A 23 -7.717 -3.072 -2.772 1.00 0.00 H new ATOM 0 HB THR A 23 -5.490 -5.125 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.081 -6.350 -4.219 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.131 -6.689 -1.933 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.824 -5.281 -0.888 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.320 -5.368 -1.848 1.00 0.00 H new ATOM 34 N CYS A 24 -6.603 -2.465 -0.662 1.00 0.00 N ATOM 35 CA CYS A 24 -6.045 -1.944 0.590 1.00 0.00 C ATOM 36 C CYS A 24 -4.962 -2.844 1.215 1.00 0.00 C ATOM 37 O CYS A 24 -5.068 -4.073 1.183 1.00 0.00 O ATOM 38 CB CYS A 24 -7.201 -1.792 1.579 1.00 0.00 C ATOM 39 SG CYS A 24 -6.682 -0.769 2.982 1.00 0.00 S ATOM 0 H CYS A 24 -7.621 -2.528 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.556 -0.996 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.058 -1.336 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.521 -2.773 1.931 1.00 0.00 H new ATOM 44 N TYR A 25 -3.981 -2.228 1.883 1.00 0.00 N ATOM 45 CA TYR A 25 -3.029 -2.926 2.757 1.00 0.00 C ATOM 46 C TYR A 25 -3.664 -3.587 4.000 1.00 0.00 C ATOM 47 O TYR A 25 -3.018 -4.422 4.637 1.00 0.00 O ATOM 48 CB TYR A 25 -1.892 -1.973 3.171 1.00 0.00 C ATOM 49 CG TYR A 25 -2.156 -1.101 4.393 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.261 -0.229 4.431 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.300 -1.184 5.511 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.516 0.544 5.577 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.541 -0.395 6.655 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.655 0.471 6.691 1.00 0.00 C ATOM 55 OH TYR A 25 -2.915 1.230 7.792 1.00 0.00 O ATOM 0 H TYR A 25 -3.823 -1.222 1.832 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.632 -3.750 2.165 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.999 -2.568 3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.667 -1.321 2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.916 -0.154 3.575 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.455 -1.856 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.376 1.197 5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.874 -0.453 7.502 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.230 1.065 8.473 1.00 0.00 H new ATOM 65 N ASN A 26 -4.909 -3.232 4.355 1.00 0.00 N ATOM 66 CA ASN A 26 -5.560 -3.663 5.598 1.00 0.00 C ATOM 67 C ASN A 26 -7.056 -4.018 5.447 1.00 0.00 C ATOM 68 O ASN A 26 -7.497 -5.022 6.013 1.00 0.00 O ATOM 69 CB ASN A 26 -5.345 -2.547 6.637 1.00 0.00 C ATOM 70 CG ASN A 26 -5.857 -2.934 8.015 1.00 0.00 C ATOM 71 OD1 ASN A 26 -6.946 -2.564 8.430 1.00 0.00 O ATOM 72 ND2 ASN A 26 -5.093 -3.697 8.765 1.00 0.00 N ATOM 0 H ASN A 26 -5.497 -2.630 3.779 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.103 -4.599 5.918 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.282 -2.312 6.700 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.853 -1.642 6.304 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.409 -3.980 9.693 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.184 -4.006 8.419 1.00 0.00 H new ATOM 79 N CYS A 27 -7.829 -3.250 4.668 1.00 0.00 N ATOM 80 CA CYS A 27 -9.275 -3.449 4.489 1.00 0.00 C ATOM 81 C CYS A 27 -9.645 -4.639 3.571 1.00 0.00 C ATOM 82 O CYS A 27 -10.801 -5.067 3.560 1.00 0.00 O ATOM 83 CB CYS A 27 -9.898 -2.150 3.943 1.00 0.00 C ATOM 84 SG CYS A 27 -9.557 -0.732 5.026 1.00 0.00 S ATOM 0 H CYS A 27 -7.463 -2.461 4.136 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.679 -3.698 5.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.505 -1.949 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.976 -2.279 3.841 1.00 0.00 H new ATOM 89 N GLY A 28 -8.693 -5.161 2.782 1.00 0.00 N ATOM 90 CA GLY A 28 -8.927 -6.232 1.799 1.00 0.00 C ATOM 91 C GLY A 28 -9.954 -5.879 0.709 1.00 0.00 C ATOM 92 O GLY A 28 -10.689 -6.755 0.246 1.00 0.00 O ATOM 0 H GLY A 28 -7.723 -4.846 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.980 -6.484 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.266 -7.124 2.325 1.00 0.00 H new ATOM 96 N LYS A 29 -10.028 -4.597 0.319 1.00 0.00 N ATOM 97 CA LYS A 29 -11.095 -4.008 -0.512 1.00 0.00 C ATOM 98 C LYS A 29 -10.508 -3.350 -1.779 1.00 0.00 C ATOM 99 O LYS A 29 -9.761 -2.379 -1.632 1.00 0.00 O ATOM 100 CB LYS A 29 -11.867 -3.010 0.378 1.00 0.00 C ATOM 101 CG LYS A 29 -13.077 -2.330 -0.284 1.00 0.00 C ATOM 102 CD LYS A 29 -14.235 -3.304 -0.550 1.00 0.00 C ATOM 103 CE LYS A 29 -15.457 -2.544 -1.080 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.608 -3.454 -1.315 1.00 0.00 N ATOM 0 H LYS A 29 -9.319 -3.913 0.583 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.781 -4.773 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.210 -3.535 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.175 -2.236 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.429 -1.521 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.764 -1.879 -1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.926 -4.059 -1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.495 -3.830 0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.743 -1.771 -0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.197 -2.038 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.416 -2.906 -1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.342 -4.176 -2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.872 -3.917 -0.422 1.00 0.00 H new ATOM 118 N PRO A 30 -10.800 -3.849 -3.002 1.00 0.00 N ATOM 119 CA PRO A 30 -10.232 -3.368 -4.275 1.00 0.00 C ATOM 120 C PRO A 30 -10.305 -1.858 -4.548 1.00 0.00 C ATOM 121 O PRO A 30 -9.381 -1.299 -5.143 1.00 0.00 O ATOM 122 CB PRO A 30 -10.972 -4.141 -5.372 1.00 0.00 C ATOM 123 CG PRO A 30 -11.298 -5.467 -4.698 1.00 0.00 C ATOM 124 CD PRO A 30 -11.591 -5.052 -3.259 1.00 0.00 C ATOM 0 HA PRO A 30 -9.157 -3.547 -4.239 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.874 -3.620 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.351 -4.280 -6.257 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.155 -5.956 -5.161 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.463 -6.166 -4.755 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.654 -4.853 -3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.323 -5.848 -2.564 1.00 0.00 H new ATOM 132 N GLY A 31 -11.370 -1.184 -4.096 1.00 0.00 N ATOM 133 CA GLY A 31 -11.655 0.239 -4.348 1.00 0.00 C ATOM 134 C GLY A 31 -10.819 1.236 -3.531 1.00 0.00 C ATOM 135 O GLY A 31 -11.310 2.310 -3.174 1.00 0.00 O ATOM 0 H GLY A 31 -12.086 -1.630 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.497 0.441 -5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.710 0.422 -4.143 1.00 0.00 H new ATOM 139 N HIS A 32 -9.575 0.880 -3.198 1.00 0.00 N ATOM 140 CA HIS A 32 -8.653 1.712 -2.423 1.00 0.00 C ATOM 141 C HIS A 32 -7.645 2.480 -3.290 1.00 0.00 C ATOM 142 O HIS A 32 -7.344 2.122 -4.431 1.00 0.00 O ATOM 143 CB HIS A 32 -7.972 0.858 -1.345 1.00 0.00 C ATOM 144 CG HIS A 32 -8.767 0.822 -0.072 1.00 0.00 C ATOM 145 ND1 HIS A 32 -9.965 0.179 0.128 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.429 1.422 1.107 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.342 0.388 1.401 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.422 1.125 2.050 1.00 0.00 N ATOM 0 H HIS A 32 -9.172 -0.018 -3.467 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.239 2.491 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.838 -0.157 -1.718 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -6.978 1.256 -1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.548 2.022 1.282 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.255 0.016 1.841 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.443 1.410 3.029 1.00 0.00 H new ATOM 156 N LEU A 33 -7.155 3.575 -2.708 1.00 0.00 N ATOM 157 CA LEU A 33 -6.292 4.611 -3.282 1.00 0.00 C ATOM 158 C LEU A 33 -5.482 5.267 -2.145 1.00 0.00 C ATOM 159 O LEU A 33 -5.795 5.073 -0.966 1.00 0.00 O ATOM 160 CB LEU A 33 -7.175 5.688 -3.959 1.00 0.00 C ATOM 161 CG LEU A 33 -7.924 5.271 -5.238 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.819 6.423 -5.701 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.966 4.928 -6.380 1.00 0.00 C ATOM 0 H LEU A 33 -7.372 3.779 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.618 4.171 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.911 6.030 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.543 6.543 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.510 4.384 -4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.350 6.130 -6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.540 6.661 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.205 7.300 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.539 4.640 -7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.353 5.798 -6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.322 4.101 -6.079 1.00 0.00 H new ATOM 175 N SER A 34 -4.525 6.127 -2.501 1.00 0.00 N ATOM 176 CA SER A 34 -3.709 6.963 -1.595 1.00 0.00 C ATOM 177 C SER A 34 -4.491 7.862 -0.615 1.00 0.00 C ATOM 178 O SER A 34 -3.898 8.399 0.324 1.00 0.00 O ATOM 179 CB SER A 34 -2.794 7.856 -2.441 1.00 0.00 C ATOM 180 OG SER A 34 -1.974 7.057 -3.278 1.00 0.00 O ATOM 0 H SER A 34 -4.279 6.272 -3.480 1.00 0.00 H new ATOM 0 HA SER A 34 -3.164 6.255 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.394 8.535 -3.047 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.173 8.473 -1.792 1.00 0.00 H new ATOM 0 HG SER A 34 -1.394 7.635 -3.816 1.00 0.00 H new ATOM 186 N SER A 35 -5.804 8.022 -0.816 1.00 0.00 N ATOM 187 CA SER A 35 -6.716 8.822 0.025 1.00 0.00 C ATOM 188 C SER A 35 -7.864 7.997 0.638 1.00 0.00 C ATOM 189 O SER A 35 -8.711 8.554 1.338 1.00 0.00 O ATOM 190 CB SER A 35 -7.284 9.995 -0.790 1.00 0.00 C ATOM 191 OG SER A 35 -6.250 10.781 -1.367 1.00 0.00 O ATOM 0 H SER A 35 -6.285 7.581 -1.600 1.00 0.00 H new ATOM 0 HA SER A 35 -6.125 9.196 0.861 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.932 9.611 -1.578 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.901 10.621 -0.146 1.00 0.00 H new ATOM 0 HG SER A 35 -6.646 11.517 -1.879 1.00 0.00 H new ATOM 197 N GLN A 36 -7.900 6.678 0.401 1.00 0.00 N ATOM 198 CA GLN A 36 -8.872 5.752 1.008 1.00 0.00 C ATOM 199 C GLN A 36 -8.298 5.121 2.297 1.00 0.00 C ATOM 200 O GLN A 36 -8.983 5.090 3.320 1.00 0.00 O ATOM 201 CB GLN A 36 -9.246 4.680 -0.033 1.00 0.00 C ATOM 202 CG GLN A 36 -10.575 3.965 0.271 1.00 0.00 C ATOM 203 CD GLN A 36 -11.787 4.754 -0.225 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.300 5.644 0.439 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.286 4.467 -1.410 1.00 0.00 N ATOM 0 H GLN A 36 -7.244 6.215 -0.228 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.772 6.295 1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.310 5.147 -1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.448 3.940 -0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.570 2.980 -0.196 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.662 3.808 1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.868 3.727 -1.974 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.091 4.985 -1.764 1.00 0.00 H new ATOM 214 N CYS A 37 -7.016 4.725 2.252 1.00 0.00 N ATOM 215 CA CYS A 37 -6.141 4.390 3.385 1.00 0.00 C ATOM 216 C CYS A 37 -4.705 4.896 3.112 1.00 0.00 C ATOM 217 O CYS A 37 -4.416 5.436 2.040 1.00 0.00 O ATOM 218 CB CYS A 37 -6.141 2.869 3.650 1.00 0.00 C ATOM 219 SG CYS A 37 -7.575 2.356 4.635 1.00 0.00 S ATOM 0 H CYS A 37 -6.531 4.624 1.361 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.524 4.885 4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.143 2.335 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.224 2.591 4.170 1.00 0.00 H new ATOM 224 N ARG A 38 -3.793 4.698 4.078 1.00 0.00 N ATOM 225 CA ARG A 38 -2.372 5.076 3.977 1.00 0.00 C ATOM 226 C ARG A 38 -1.672 4.500 2.735 1.00 0.00 C ATOM 227 O ARG A 38 -0.855 5.201 2.138 1.00 0.00 O ATOM 228 CB ARG A 38 -1.605 4.673 5.253 1.00 0.00 C ATOM 229 CG ARG A 38 -1.923 5.485 6.524 1.00 0.00 C ATOM 230 CD ARG A 38 -2.933 4.836 7.485 1.00 0.00 C ATOM 231 NE ARG A 38 -4.338 5.143 7.146 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.364 4.310 7.123 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.243 3.030 7.325 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.556 4.749 6.856 1.00 0.00 N ATOM 0 H ARG A 38 -4.027 4.262 4.970 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.358 6.161 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.809 3.622 5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.537 4.757 5.051 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.993 5.660 7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.307 6.461 6.225 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.791 3.755 7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.728 5.175 8.500 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.540 6.112 6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.324 2.628 7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.067 2.429 7.297 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.703 5.740 6.663 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.345 4.103 6.839 1.00 0.00 H new ATOM 248 N ALA A 39 -2.003 3.272 2.321 1.00 0.00 N ATOM 249 CA ALA A 39 -1.515 2.650 1.085 1.00 0.00 C ATOM 250 C ALA A 39 -2.389 1.463 0.610 1.00 0.00 C ATOM 251 O ALA A 39 -3.091 0.848 1.421 1.00 0.00 O ATOM 252 CB ALA A 39 -0.079 2.153 1.330 1.00 0.00 C ATOM 0 H ALA A 39 -2.633 2.668 2.849 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.556 3.403 0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.304 1.686 0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.557 2.996 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.080 1.424 2.141 1.00 0.00 H new ATOM 258 N PRO A 40 -2.302 1.068 -0.676 1.00 0.00 N ATOM 259 CA PRO A 40 -2.688 -0.271 -1.126 1.00 0.00 C ATOM 260 C PRO A 40 -1.671 -1.332 -0.656 1.00 0.00 C ATOM 261 O PRO A 40 -0.570 -0.998 -0.210 1.00 0.00 O ATOM 262 CB PRO A 40 -2.740 -0.162 -2.654 1.00 0.00 C ATOM 263 CG PRO A 40 -1.651 0.862 -2.968 1.00 0.00 C ATOM 264 CD PRO A 40 -1.720 1.824 -1.781 1.00 0.00 C ATOM 0 HA PRO A 40 -3.644 -0.591 -0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.541 -1.121 -3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.718 0.171 -3.001 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.670 0.394 -3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.840 1.373 -3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.728 2.192 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.330 2.695 -2.021 1.00 0.00 H new ATOM 272 N LYS A 41 -1.999 -2.625 -0.805 1.00 0.00 N ATOM 273 CA LYS A 41 -1.184 -3.786 -0.372 1.00 0.00 C ATOM 274 C LYS A 41 0.223 -3.908 -0.981 1.00 0.00 C ATOM 275 O LYS A 41 1.001 -4.764 -0.559 1.00 0.00 O ATOM 276 CB LYS A 41 -1.990 -5.089 -0.535 1.00 0.00 C ATOM 277 CG LYS A 41 -2.255 -5.495 -1.995 1.00 0.00 C ATOM 278 CD LYS A 41 -3.015 -6.829 -2.046 1.00 0.00 C ATOM 279 CE LYS A 41 -3.244 -7.265 -3.498 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.901 -8.596 -3.571 1.00 0.00 N ATOM 0 H LYS A 41 -2.873 -2.909 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.975 -3.597 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.454 -5.898 -0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.946 -4.977 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.834 -4.719 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.311 -5.585 -2.532 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.451 -7.596 -1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.973 -6.728 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.861 -6.525 -4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.289 -7.300 -4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.041 -8.860 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.300 -9.306 -3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.823 -8.555 -3.091 1.00 0.00 H new ATOM 294 N VAL A 42 0.578 -3.030 -1.919 1.00 0.00 N ATOM 295 CA VAL A 42 1.959 -2.772 -2.366 1.00 0.00 C ATOM 296 C VAL A 42 2.877 -2.365 -1.198 1.00 0.00 C ATOM 297 O VAL A 42 4.051 -2.731 -1.183 1.00 0.00 O ATOM 298 CB VAL A 42 1.948 -1.666 -3.446 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.342 -1.374 -4.006 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.049 -2.042 -4.635 1.00 0.00 C ATOM 0 H VAL A 42 -0.107 -2.456 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 42 2.359 -3.696 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 42 1.565 -0.781 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.274 -0.590 -4.760 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.997 -1.046 -3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.749 -2.278 -4.459 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.067 -1.240 -5.373 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.414 -2.962 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.027 -2.191 -4.286 1.00 0.00 H new ATOM 310 N CYS A 43 2.344 -1.633 -0.210 1.00 0.00 N ATOM 311 CA CYS A 43 3.085 -0.990 0.878 1.00 0.00 C ATOM 312 C CYS A 43 2.229 -0.922 2.170 1.00 0.00 C ATOM 313 O CYS A 43 1.319 -1.727 2.381 1.00 0.00 O ATOM 314 CB CYS A 43 3.515 0.390 0.339 1.00 0.00 C ATOM 315 SG CYS A 43 4.756 1.186 1.395 1.00 0.00 S ATOM 0 H CYS A 43 1.340 -1.467 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 43 3.969 -1.557 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.918 0.275 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.640 1.035 0.261 1.00 0.00 H new ATOM 320 N PHE A 44 2.542 0.034 3.041 1.00 0.00 N ATOM 321 CA PHE A 44 1.755 0.445 4.205 1.00 0.00 C ATOM 322 C PHE A 44 1.653 1.978 4.353 1.00 0.00 C ATOM 323 O PHE A 44 0.735 2.450 5.024 1.00 0.00 O ATOM 324 CB PHE A 44 2.344 -0.188 5.477 1.00 0.00 C ATOM 325 CG PHE A 44 3.595 0.501 6.003 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.853 0.238 5.428 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.488 1.441 7.047 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.995 0.913 5.895 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.632 2.114 7.513 1.00 0.00 C ATOM 330 CZ PHE A 44 5.887 1.852 6.935 1.00 0.00 C ATOM 0 H PHE A 44 3.402 0.575 2.950 1.00 0.00 H new ATOM 0 HA PHE A 44 0.737 0.087 4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.584 -0.179 6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.578 -1.233 5.273 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.941 -0.482 4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.525 1.645 7.491 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.959 0.709 5.453 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.546 2.832 8.315 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.765 2.371 7.289 1.00 0.00 H new ATOM 340 N LYS A 45 2.556 2.759 3.728 1.00 0.00 N ATOM 341 CA LYS A 45 2.560 4.237 3.790 1.00 0.00 C ATOM 342 C LYS A 45 3.284 4.918 2.618 1.00 0.00 C ATOM 343 O LYS A 45 2.682 5.761 1.950 1.00 0.00 O ATOM 344 CB LYS A 45 3.177 4.666 5.138 1.00 0.00 C ATOM 345 CG LYS A 45 3.034 6.172 5.406 1.00 0.00 C ATOM 346 CD LYS A 45 3.595 6.531 6.789 1.00 0.00 C ATOM 347 CE LYS A 45 3.419 8.029 7.059 1.00 0.00 C ATOM 348 NZ LYS A 45 3.948 8.412 8.395 1.00 0.00 N ATOM 0 H LYS A 45 3.312 2.379 3.159 1.00 0.00 H new ATOM 0 HA LYS A 45 1.525 4.568 3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.698 4.111 5.945 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.233 4.398 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.562 6.735 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.984 6.459 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.083 5.953 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.651 6.266 6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.933 8.601 6.286 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.362 8.288 6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.812 9.432 8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.440 7.884 9.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.962 8.187 8.444 1.00 0.00 H new ATOM 362 N CYS A 46 4.551 4.582 2.369 1.00 0.00 N ATOM 363 CA CYS A 46 5.427 5.279 1.417 1.00 0.00 C ATOM 364 C CYS A 46 5.126 4.999 -0.074 1.00 0.00 C ATOM 365 O CYS A 46 5.290 5.905 -0.893 1.00 0.00 O ATOM 366 CB CYS A 46 6.899 5.019 1.794 1.00 0.00 C ATOM 367 SG CYS A 46 7.192 3.371 2.500 1.00 0.00 S ATOM 0 H CYS A 46 5.011 3.799 2.834 1.00 0.00 H new ATOM 0 HA CYS A 46 5.215 6.344 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.519 5.139 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.220 5.774 2.511 1.00 0.00 H new ATOM 372 N LYS A 47 4.617 3.803 -0.415 1.00 0.00 N ATOM 373 CA LYS A 47 3.991 3.398 -1.702 1.00 0.00 C ATOM 374 C LYS A 47 4.656 3.856 -3.022 1.00 0.00 C ATOM 375 O LYS A 47 3.983 3.965 -4.049 1.00 0.00 O ATOM 376 CB LYS A 47 2.470 3.674 -1.629 1.00 0.00 C ATOM 377 CG LYS A 47 2.102 5.163 -1.507 1.00 0.00 C ATOM 378 CD LYS A 47 0.592 5.357 -1.324 1.00 0.00 C ATOM 379 CE LYS A 47 0.275 6.794 -0.889 1.00 0.00 C ATOM 380 NZ LYS A 47 0.583 7.024 0.547 1.00 0.00 N ATOM 0 H LYS A 47 4.630 3.028 0.248 1.00 0.00 H new ATOM 0 HA LYS A 47 4.180 2.328 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.995 3.266 -2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.056 3.138 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.631 5.601 -0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.432 5.695 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.076 5.133 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.219 4.656 -0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.849 7.492 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.779 7.003 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.517 8.040 0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.098 6.503 1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.546 6.690 0.753 1.00 0.00 H new ATOM 394 N GLN A 48 5.971 4.102 -3.027 1.00 0.00 N ATOM 395 CA GLN A 48 6.731 4.493 -4.229 1.00 0.00 C ATOM 396 C GLN A 48 6.819 3.348 -5.273 1.00 0.00 C ATOM 397 O GLN A 48 6.813 2.181 -4.868 1.00 0.00 O ATOM 398 CB GLN A 48 8.140 4.976 -3.828 1.00 0.00 C ATOM 399 CG GLN A 48 8.150 6.185 -2.876 1.00 0.00 C ATOM 400 CD GLN A 48 7.394 7.388 -3.437 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.831 8.055 -4.367 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.228 7.703 -2.916 1.00 0.00 N ATOM 0 H GLN A 48 6.548 4.036 -2.189 1.00 0.00 H new ATOM 0 HA GLN A 48 6.191 5.311 -4.706 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.672 4.151 -3.354 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.693 5.235 -4.731 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.706 5.895 -1.924 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.181 6.473 -2.673 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.851 7.157 -2.141 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.701 8.493 -3.287 1.00 0.00 H new ATOM 411 N PRO A 49 6.948 3.643 -6.590 1.00 0.00 N ATOM 412 CA PRO A 49 6.778 2.688 -7.703 1.00 0.00 C ATOM 413 C PRO A 49 7.546 1.352 -7.693 1.00 0.00 C ATOM 414 O PRO A 49 7.133 0.426 -8.394 1.00 0.00 O ATOM 415 CB PRO A 49 7.136 3.472 -8.970 1.00 0.00 C ATOM 416 CG PRO A 49 6.734 4.898 -8.623 1.00 0.00 C ATOM 417 CD PRO A 49 7.074 4.994 -7.138 1.00 0.00 C ATOM 0 HA PRO A 49 5.750 2.334 -7.622 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.198 3.399 -9.202 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.593 3.101 -9.840 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.287 5.629 -9.213 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.675 5.076 -8.808 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.085 5.376 -6.996 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.399 5.682 -6.630 1.00 0.00 H new ATOM 425 N GLY A 50 8.646 1.222 -6.939 1.00 0.00 N ATOM 426 CA GLY A 50 9.449 -0.017 -6.878 1.00 0.00 C ATOM 427 C GLY A 50 10.239 -0.252 -5.584 1.00 0.00 C ATOM 428 O GLY A 50 10.992 -1.224 -5.500 1.00 0.00 O ATOM 0 H GLY A 50 9.009 1.972 -6.351 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.781 -0.865 -7.030 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.152 -0.011 -7.711 1.00 0.00 H new ATOM 432 N HIS A 51 10.094 0.613 -4.576 1.00 0.00 N ATOM 433 CA HIS A 51 10.832 0.542 -3.302 1.00 0.00 C ATOM 434 C HIS A 51 10.497 -0.703 -2.452 1.00 0.00 C ATOM 435 O HIS A 51 11.325 -1.187 -1.678 1.00 0.00 O ATOM 436 CB HIS A 51 10.537 1.820 -2.493 1.00 0.00 C ATOM 437 CG HIS A 51 9.220 1.776 -1.747 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.956 1.655 -2.289 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.086 1.629 -0.392 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.093 1.420 -1.290 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.733 1.402 -0.111 1.00 0.00 N ATOM 0 H HIS A 51 9.447 1.401 -4.619 1.00 0.00 H new ATOM 0 HA HIS A 51 11.891 0.459 -3.548 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.344 1.982 -1.779 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.533 2.675 -3.169 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.720 1.731 -3.278 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.885 1.679 0.333 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.031 1.267 -1.417 1.00 0.00 H new ATOM 449 N PHE A 52 9.263 -1.202 -2.571 1.00 0.00 N ATOM 450 CA PHE A 52 8.646 -2.151 -1.640 1.00 0.00 C ATOM 451 C PHE A 52 9.394 -3.485 -1.558 1.00 0.00 C ATOM 452 O PHE A 52 9.618 -3.988 -0.458 1.00 0.00 O ATOM 453 CB PHE A 52 7.165 -2.331 -2.015 1.00 0.00 C ATOM 454 CG PHE A 52 6.884 -2.576 -3.488 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.894 -3.884 -4.010 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.609 -1.490 -4.343 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.646 -4.102 -5.377 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.354 -1.711 -5.707 1.00 0.00 C ATOM 459 CZ PHE A 52 6.378 -3.015 -6.227 1.00 0.00 C ATOM 0 H PHE A 52 8.646 -0.948 -3.343 1.00 0.00 H new ATOM 0 HA PHE A 52 8.711 -1.736 -0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.763 -3.168 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.619 -1.441 -1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.093 -4.722 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.594 -0.485 -3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.661 -5.106 -5.774 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.139 -0.876 -6.357 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.191 -3.182 -7.277 1.00 0.00 H new ATOM 469 N SER A 53 9.888 -4.000 -2.687 1.00 0.00 N ATOM 470 CA SER A 53 10.699 -5.227 -2.777 1.00 0.00 C ATOM 471 C SER A 53 12.052 -5.162 -2.038 1.00 0.00 C ATOM 472 O SER A 53 12.761 -6.169 -1.981 1.00 0.00 O ATOM 473 CB SER A 53 10.955 -5.572 -4.250 1.00 0.00 C ATOM 474 OG SER A 53 9.737 -5.639 -4.972 1.00 0.00 O ATOM 0 H SER A 53 9.732 -3.564 -3.596 1.00 0.00 H new ATOM 0 HA SER A 53 10.113 -5.999 -2.278 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.606 -4.820 -4.696 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.476 -6.527 -4.319 1.00 0.00 H new ATOM 0 HG SER A 53 9.924 -5.858 -5.909 1.00 0.00 H new ATOM 480 N LYS A 54 12.422 -3.994 -1.489 1.00 0.00 N ATOM 481 CA LYS A 54 13.686 -3.727 -0.778 1.00 0.00 C ATOM 482 C LYS A 54 13.484 -3.125 0.626 1.00 0.00 C ATOM 483 O LYS A 54 14.471 -2.794 1.285 1.00 0.00 O ATOM 484 CB LYS A 54 14.601 -2.820 -1.632 1.00 0.00 C ATOM 485 CG LYS A 54 14.840 -3.293 -3.080 1.00 0.00 C ATOM 486 CD LYS A 54 13.921 -2.589 -4.092 1.00 0.00 C ATOM 487 CE LYS A 54 14.124 -3.176 -5.492 1.00 0.00 C ATOM 488 NZ LYS A 54 13.374 -2.402 -6.515 1.00 0.00 N ATOM 0 H LYS A 54 11.821 -3.171 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 54 14.167 -4.694 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.167 -1.821 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.566 -2.734 -1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 54 15.880 -3.110 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.680 -4.370 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.880 -2.704 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.133 -1.520 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.186 -3.176 -5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.794 -4.215 -5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 13.126 -3.026 -7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.505 -2.019 -6.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 13.965 -1.619 -6.860 1.00 0.00 H new ATOM 502 N GLN A 55 12.237 -2.974 1.092 1.00 0.00 N ATOM 503 CA GLN A 55 11.924 -2.428 2.422 1.00 0.00 C ATOM 504 C GLN A 55 10.613 -2.988 3.008 1.00 0.00 C ATOM 505 O GLN A 55 10.638 -3.659 4.044 1.00 0.00 O ATOM 506 CB GLN A 55 11.876 -0.887 2.323 1.00 0.00 C ATOM 507 CG GLN A 55 11.715 -0.211 3.693 1.00 0.00 C ATOM 508 CD GLN A 55 11.596 1.305 3.557 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.573 2.044 3.574 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.396 1.825 3.412 1.00 0.00 N ATOM 0 H GLN A 55 11.409 -3.229 0.553 1.00 0.00 H new ATOM 0 HA GLN A 55 12.709 -2.737 3.112 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.790 -0.528 1.850 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.048 -0.594 1.678 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.829 -0.603 4.192 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.570 -0.455 4.323 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.576 1.219 3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.286 2.834 3.315 1.00 0.00 H new ATOM 519 N CYS A 56 9.476 -2.715 2.359 1.00 0.00 N ATOM 520 CA CYS A 56 8.138 -2.901 2.933 1.00 0.00 C ATOM 521 C CYS A 56 7.515 -4.284 2.647 1.00 0.00 C ATOM 522 O CYS A 56 6.550 -4.678 3.310 1.00 0.00 O ATOM 523 CB CYS A 56 7.240 -1.775 2.397 1.00 0.00 C ATOM 524 SG CYS A 56 7.953 -0.167 2.837 1.00 0.00 S ATOM 0 H CYS A 56 9.459 -2.353 1.406 1.00 0.00 H new ATOM 0 HA CYS A 56 8.228 -2.858 4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.143 -1.857 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.237 -1.866 2.814 1.00 0.00 H new ATOM 529 N ARG A 57 8.038 -5.015 1.655 1.00 0.00 N ATOM 530 CA ARG A 57 7.485 -6.272 1.118 1.00 0.00 C ATOM 531 C ARG A 57 8.570 -7.298 0.726 1.00 0.00 C ATOM 532 O ARG A 57 8.282 -8.247 -0.006 1.00 0.00 O ATOM 533 CB ARG A 57 6.561 -5.926 -0.078 1.00 0.00 C ATOM 534 CG ARG A 57 5.278 -6.779 -0.119 1.00 0.00 C ATOM 535 CD ARG A 57 4.035 -6.032 0.394 1.00 0.00 C ATOM 536 NE ARG A 57 4.242 -5.410 1.717 1.00 0.00 N ATOM 537 CZ ARG A 57 3.413 -4.604 2.351 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.215 -4.351 1.917 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.792 -4.017 3.445 1.00 0.00 N ATOM 0 H ARG A 57 8.897 -4.737 1.181 1.00 0.00 H new ATOM 0 HA ARG A 57 6.911 -6.761 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.288 -4.872 -0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.113 -6.066 -1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.100 -7.106 -1.143 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.427 -7.677 0.481 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.759 -5.261 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.198 -6.728 0.452 1.00 0.00 H new ATOM 0 HE ARG A 57 5.119 -5.627 2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.883 -4.782 1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.606 -3.721 2.439 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.729 -4.180 3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.152 -3.393 3.937 1.00 0.00 H new ATOM 553 N SER A 58 9.807 -7.090 1.196 1.00 0.00 N ATOM 554 CA SER A 58 11.010 -7.918 0.964 1.00 0.00 C ATOM 555 C SER A 58 10.785 -9.426 1.148 1.00 0.00 C ATOM 556 O SER A 58 10.240 -9.835 2.199 1.00 0.00 O ATOM 557 CB SER A 58 12.140 -7.461 1.888 1.00 0.00 C ATOM 558 OG SER A 58 12.366 -6.068 1.731 1.00 0.00 O ATOM 559 OXT SER A 58 11.194 -10.200 0.252 1.00 0.00 O ATOM 0 H SER A 58 10.013 -6.286 1.789 1.00 0.00 H new ATOM 0 HA SER A 58 11.273 -7.771 -0.084 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.884 -7.681 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.052 -8.013 1.661 1.00 0.00 H new ATOM 0 HG SER A 58 13.090 -5.785 2.328 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.306 0.516 3.753 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.886 1.360 1.767 1.00 0.00 ZN