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 X(o=0,f=-0.33) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.448 USER MOD Single : A 26 ASN : amide:sc= 0.659 K(o=0.66,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= -1.43 K(o=-1.4,f=-2.2) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0067 USER MOD Single : A 36 GLN : amide:sc= 0.76 K(o=0.76,f=-0.013) 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+ 169:sc= 1.91 (180deg=1.73) USER MOD Single : A 48 GLN : amide:sc= 0.865 K(o=0.87,f=-0.082) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00137 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.203 -0.236 -6.446 1.00 0.00 N ATOM 2 CA GLN A 22 -6.158 -1.218 -6.056 1.00 0.00 C ATOM 3 C GLN A 22 -6.272 -1.561 -4.569 1.00 0.00 C ATOM 4 O GLN A 22 -6.352 -0.664 -3.737 1.00 0.00 O ATOM 5 CB GLN A 22 -4.732 -0.763 -6.442 1.00 0.00 C ATOM 6 CG GLN A 22 -4.338 0.667 -6.019 1.00 0.00 C ATOM 7 CD GLN A 22 -2.876 0.987 -6.331 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.978 0.166 -6.204 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.567 2.194 -6.752 1.00 0.00 N ATOM 0 HA GLN A 22 -6.338 -2.128 -6.628 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.019 -1.460 -6.002 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.628 -0.842 -7.524 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.981 1.384 -6.530 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.513 0.788 -4.950 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.297 2.897 -6.866 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.597 2.427 -6.964 1.00 0.00 H new ATOM 20 N THR A 23 -6.336 -2.853 -4.230 1.00 0.00 N ATOM 21 CA THR A 23 -6.691 -3.377 -2.892 1.00 0.00 C ATOM 22 C THR A 23 -5.893 -2.765 -1.734 1.00 0.00 C ATOM 23 O THR A 23 -4.677 -2.600 -1.826 1.00 0.00 O ATOM 24 CB THR A 23 -6.540 -4.910 -2.879 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.170 -5.446 -4.026 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.202 -5.577 -1.671 1.00 0.00 C ATOM 0 H THR A 23 -6.136 -3.596 -4.900 1.00 0.00 H new ATOM 0 HA THR A 23 -7.727 -3.085 -2.722 1.00 0.00 H new ATOM 0 HB THR A 23 -5.469 -5.108 -2.846 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.076 -6.421 -4.025 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.057 -6.656 -1.726 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.752 -5.197 -0.754 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.269 -5.354 -1.672 1.00 0.00 H new ATOM 34 N CYS A 24 -6.585 -2.457 -0.631 1.00 0.00 N ATOM 35 CA CYS A 24 -6.029 -1.906 0.609 1.00 0.00 C ATOM 36 C CYS A 24 -4.928 -2.777 1.254 1.00 0.00 C ATOM 37 O CYS A 24 -4.975 -4.008 1.189 1.00 0.00 O ATOM 38 CB CYS A 24 -7.198 -1.755 1.585 1.00 0.00 C ATOM 39 SG CYS A 24 -6.723 -0.679 2.961 1.00 0.00 S ATOM 0 H CYS A 24 -7.595 -2.592 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.544 -0.959 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.062 -1.338 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.495 -2.733 1.963 1.00 0.00 H new ATOM 44 N TYR A 25 -4.003 -2.138 1.977 1.00 0.00 N ATOM 45 CA TYR A 25 -3.080 -2.806 2.906 1.00 0.00 C ATOM 46 C TYR A 25 -3.756 -3.418 4.155 1.00 0.00 C ATOM 47 O TYR A 25 -3.133 -4.217 4.859 1.00 0.00 O ATOM 48 CB TYR A 25 -1.960 -1.836 3.327 1.00 0.00 C ATOM 49 CG TYR A 25 -2.261 -0.931 4.516 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.358 -0.047 4.491 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.449 -0.992 5.667 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.645 0.760 5.604 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.725 -0.173 6.779 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.829 0.707 6.751 1.00 0.00 C ATOM 55 OH TYR A 25 -3.123 1.494 7.821 1.00 0.00 O ATOM 0 H TYR A 25 -3.871 -1.128 1.934 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.666 -3.650 2.355 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.070 -2.421 3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.713 -1.207 2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.982 0.010 3.611 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.610 -1.671 5.696 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.496 1.425 5.580 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.092 -0.218 7.653 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.466 1.339 8.531 1.00 0.00 H new ATOM 65 N ASN A 26 -5.016 -3.059 4.432 1.00 0.00 N ATOM 66 CA ASN A 26 -5.722 -3.373 5.679 1.00 0.00 C ATOM 67 C ASN A 26 -7.160 -3.880 5.449 1.00 0.00 C ATOM 68 O ASN A 26 -7.558 -4.895 6.024 1.00 0.00 O ATOM 69 CB ASN A 26 -5.717 -2.092 6.536 1.00 0.00 C ATOM 70 CG ASN A 26 -6.551 -2.223 7.800 1.00 0.00 C ATOM 71 OD1 ASN A 26 -6.101 -2.730 8.818 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.791 -1.785 7.780 1.00 0.00 N ATOM 0 H ASN A 26 -5.588 -2.527 3.776 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.210 -4.191 6.185 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.690 -1.847 6.808 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.096 -1.261 5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.375 -1.869 8.612 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.169 -1.362 6.932 1.00 0.00 H new ATOM 79 N CYS A 27 -7.935 -3.177 4.618 1.00 0.00 N ATOM 80 CA CYS A 27 -9.386 -3.344 4.501 1.00 0.00 C ATOM 81 C CYS A 27 -9.827 -4.522 3.599 1.00 0.00 C ATOM 82 O CYS A 27 -11.013 -4.854 3.561 1.00 0.00 O ATOM 83 CB CYS A 27 -9.970 -2.011 4.002 1.00 0.00 C ATOM 84 SG CYS A 27 -9.464 -0.634 5.079 1.00 0.00 S ATOM 0 H CYS A 27 -7.563 -2.461 3.995 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.774 -3.605 5.486 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.635 -1.822 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.058 -2.074 3.973 1.00 0.00 H new ATOM 89 N GLY A 28 -8.896 -5.145 2.859 1.00 0.00 N ATOM 90 CA GLY A 28 -9.177 -6.252 1.928 1.00 0.00 C ATOM 91 C GLY A 28 -10.187 -5.908 0.821 1.00 0.00 C ATOM 92 O GLY A 28 -10.980 -6.760 0.415 1.00 0.00 O ATOM 0 H GLY A 28 -7.909 -4.890 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.242 -6.568 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.554 -7.102 2.496 1.00 0.00 H new ATOM 96 N LYS A 29 -10.183 -4.648 0.360 1.00 0.00 N ATOM 97 CA LYS A 29 -11.226 -4.033 -0.481 1.00 0.00 C ATOM 98 C LYS A 29 -10.601 -3.415 -1.750 1.00 0.00 C ATOM 99 O LYS A 29 -9.858 -2.439 -1.613 1.00 0.00 O ATOM 100 CB LYS A 29 -11.959 -2.996 0.395 1.00 0.00 C ATOM 101 CG LYS A 29 -13.129 -2.260 -0.285 1.00 0.00 C ATOM 102 CD LYS A 29 -14.310 -3.155 -0.698 1.00 0.00 C ATOM 103 CE LYS A 29 -14.924 -3.981 0.446 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.564 -3.131 1.487 1.00 0.00 N ATOM 0 H LYS A 29 -9.423 -4.002 0.571 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.944 -4.772 -0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.338 -3.500 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.234 -2.255 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.497 -1.490 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.752 -1.751 -1.172 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.088 -2.528 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.975 -3.836 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.665 -4.667 0.036 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.147 -4.590 0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.961 -3.736 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.853 -2.494 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.325 -2.568 1.056 1.00 0.00 H new ATOM 118 N PRO A 30 -10.862 -3.953 -2.962 1.00 0.00 N ATOM 119 CA PRO A 30 -10.281 -3.488 -4.235 1.00 0.00 C ATOM 120 C PRO A 30 -10.395 -1.985 -4.540 1.00 0.00 C ATOM 121 O PRO A 30 -9.495 -1.422 -5.168 1.00 0.00 O ATOM 122 CB PRO A 30 -10.975 -4.309 -5.327 1.00 0.00 C ATOM 123 CG PRO A 30 -11.284 -5.624 -4.622 1.00 0.00 C ATOM 124 CD PRO A 30 -11.623 -5.177 -3.202 1.00 0.00 C ATOM 0 HA PRO A 30 -9.203 -3.636 -4.179 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.881 -3.820 -5.685 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.329 -4.457 -6.193 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.117 -6.148 -5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.431 -6.302 -4.639 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.693 -4.996 -3.097 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.357 -5.948 -2.478 1.00 0.00 H new ATOM 132 N GLY A 31 -11.463 -1.322 -4.082 1.00 0.00 N ATOM 133 CA GLY A 31 -11.771 0.097 -4.329 1.00 0.00 C ATOM 134 C GLY A 31 -10.931 1.100 -3.522 1.00 0.00 C ATOM 135 O GLY A 31 -11.462 2.104 -3.040 1.00 0.00 O ATOM 0 H GLY A 31 -12.169 -1.777 -3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.632 0.303 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.824 0.268 -4.106 1.00 0.00 H new ATOM 139 N HIS A 32 -9.638 0.824 -3.342 1.00 0.00 N ATOM 140 CA HIS A 32 -8.702 1.638 -2.563 1.00 0.00 C ATOM 141 C HIS A 32 -7.658 2.366 -3.423 1.00 0.00 C ATOM 142 O HIS A 32 -7.361 1.994 -4.563 1.00 0.00 O ATOM 143 CB HIS A 32 -8.053 0.774 -1.470 1.00 0.00 C ATOM 144 CG HIS A 32 -8.837 0.780 -0.189 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.025 0.133 0.045 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.488 1.415 0.969 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.391 0.376 1.316 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.467 1.138 1.933 1.00 0.00 N ATOM 0 H HIS A 32 -9.198 -0.001 -3.749 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.276 2.436 -2.091 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.959 -0.251 -1.830 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.044 1.137 -1.276 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.541 -0.434 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.609 2.025 1.116 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.297 0.012 1.777 1.00 0.00 H new ATOM 156 N LEU A 33 -7.131 3.442 -2.837 1.00 0.00 N ATOM 157 CA LEU A 33 -6.188 4.425 -3.376 1.00 0.00 C ATOM 158 C LEU A 33 -5.437 5.079 -2.198 1.00 0.00 C ATOM 159 O LEU A 33 -5.844 4.932 -1.039 1.00 0.00 O ATOM 160 CB LEU A 33 -6.971 5.524 -4.136 1.00 0.00 C ATOM 161 CG LEU A 33 -7.658 5.117 -5.454 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.436 6.308 -6.012 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.650 4.670 -6.514 1.00 0.00 C ATOM 0 H LEU A 33 -7.379 3.670 -1.874 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.488 3.936 -4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.734 5.920 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.282 6.341 -4.352 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.321 4.281 -5.228 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.922 6.021 -6.944 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.191 6.620 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.751 7.134 -6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.179 4.393 -7.426 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.961 5.487 -6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.090 3.811 -6.144 1.00 0.00 H new ATOM 175 N SER A 34 -4.422 5.894 -2.496 1.00 0.00 N ATOM 176 CA SER A 34 -3.727 6.782 -1.540 1.00 0.00 C ATOM 177 C SER A 34 -4.646 7.752 -0.771 1.00 0.00 C ATOM 178 O SER A 34 -4.252 8.291 0.265 1.00 0.00 O ATOM 179 CB SER A 34 -2.687 7.614 -2.300 1.00 0.00 C ATOM 180 OG SER A 34 -1.787 6.763 -2.992 1.00 0.00 O ATOM 0 H SER A 34 -4.043 5.962 -3.440 1.00 0.00 H new ATOM 0 HA SER A 34 -3.279 6.122 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.187 8.277 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.137 8.247 -1.603 1.00 0.00 H new ATOM 0 HG SER A 34 -1.129 7.306 -3.475 1.00 0.00 H new ATOM 186 N SER A 35 -5.865 7.984 -1.269 1.00 0.00 N ATOM 187 CA SER A 35 -6.916 8.815 -0.660 1.00 0.00 C ATOM 188 C SER A 35 -7.961 8.017 0.141 1.00 0.00 C ATOM 189 O SER A 35 -8.809 8.620 0.806 1.00 0.00 O ATOM 190 CB SER A 35 -7.617 9.605 -1.772 1.00 0.00 C ATOM 191 OG SER A 35 -8.112 8.722 -2.770 1.00 0.00 O ATOM 0 H SER A 35 -6.164 7.577 -2.155 1.00 0.00 H new ATOM 0 HA SER A 35 -6.427 9.474 0.058 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.438 10.186 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.920 10.314 -2.218 1.00 0.00 H new ATOM 0 HG SER A 35 -8.558 9.239 -3.472 1.00 0.00 H new ATOM 197 N GLN A 36 -7.907 6.679 0.109 1.00 0.00 N ATOM 198 CA GLN A 36 -8.866 5.785 0.777 1.00 0.00 C ATOM 199 C GLN A 36 -8.288 5.203 2.087 1.00 0.00 C ATOM 200 O GLN A 36 -8.984 5.191 3.103 1.00 0.00 O ATOM 201 CB GLN A 36 -9.267 4.674 -0.211 1.00 0.00 C ATOM 202 CG GLN A 36 -10.591 3.974 0.142 1.00 0.00 C ATOM 203 CD GLN A 36 -11.810 4.759 -0.337 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.273 5.699 0.297 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.377 4.412 -1.476 1.00 0.00 N ATOM 0 H GLN A 36 -7.177 6.174 -0.394 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.751 6.352 1.064 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.349 5.102 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.472 3.929 -0.247 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.604 2.980 -0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.651 3.839 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.003 3.631 -2.015 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.190 4.924 -1.818 1.00 0.00 H new ATOM 214 N CYS A 37 -7.002 4.821 2.072 1.00 0.00 N ATOM 215 CA CYS A 37 -6.170 4.478 3.235 1.00 0.00 C ATOM 216 C CYS A 37 -4.716 4.965 3.041 1.00 0.00 C ATOM 217 O CYS A 37 -4.347 5.447 1.966 1.00 0.00 O ATOM 218 CB CYS A 37 -6.200 2.956 3.493 1.00 0.00 C ATOM 219 SG CYS A 37 -7.623 2.480 4.510 1.00 0.00 S ATOM 0 H CYS A 37 -6.485 4.738 1.197 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.583 4.986 4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.238 2.426 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.279 2.652 3.990 1.00 0.00 H new ATOM 224 N ARG A 38 -3.880 4.806 4.081 1.00 0.00 N ATOM 225 CA ARG A 38 -2.450 5.172 4.082 1.00 0.00 C ATOM 226 C ARG A 38 -1.665 4.576 2.905 1.00 0.00 C ATOM 227 O ARG A 38 -0.786 5.258 2.374 1.00 0.00 O ATOM 228 CB ARG A 38 -1.783 4.778 5.416 1.00 0.00 C ATOM 229 CG ARG A 38 -2.135 5.666 6.627 1.00 0.00 C ATOM 230 CD ARG A 38 -3.206 5.102 7.576 1.00 0.00 C ATOM 231 NE ARG A 38 -4.586 5.379 7.127 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.591 4.526 7.023 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.461 3.249 7.231 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.769 4.942 6.663 1.00 0.00 N ATOM 0 H ARG A 38 -4.187 4.409 4.969 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.420 6.255 3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.060 3.750 5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.702 4.794 5.279 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.225 5.845 7.200 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.475 6.634 6.258 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.070 4.024 7.667 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.062 5.527 8.569 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.788 6.344 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.552 2.864 7.487 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.268 2.632 7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.921 5.930 6.459 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.541 4.280 6.584 1.00 0.00 H new ATOM 248 N ALA A 39 -1.993 3.357 2.471 1.00 0.00 N ATOM 249 CA ALA A 39 -1.453 2.736 1.257 1.00 0.00 C ATOM 250 C ALA A 39 -2.337 1.586 0.720 1.00 0.00 C ATOM 251 O ALA A 39 -3.098 0.980 1.481 1.00 0.00 O ATOM 252 CB ALA A 39 -0.051 2.194 1.575 1.00 0.00 C ATOM 0 H ALA A 39 -2.657 2.760 2.964 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.422 3.498 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.369 1.727 0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.593 3.014 1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.119 1.455 2.374 1.00 0.00 H new ATOM 258 N PRO A 40 -2.196 1.217 -0.569 1.00 0.00 N ATOM 259 CA PRO A 40 -2.612 -0.093 -1.071 1.00 0.00 C ATOM 260 C PRO A 40 -1.662 -1.207 -0.585 1.00 0.00 C ATOM 261 O PRO A 40 -0.576 -0.935 -0.067 1.00 0.00 O ATOM 262 CB PRO A 40 -2.584 0.059 -2.594 1.00 0.00 C ATOM 263 CG PRO A 40 -1.433 1.038 -2.826 1.00 0.00 C ATOM 264 CD PRO A 40 -1.522 1.973 -1.620 1.00 0.00 C ATOM 0 HA PRO A 40 -3.598 -0.385 -0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.407 -0.895 -3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.527 0.448 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.472 0.526 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.548 1.580 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.530 2.288 -1.298 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.079 2.877 -1.868 1.00 0.00 H new ATOM 272 N LYS A 41 -2.044 -2.471 -0.806 1.00 0.00 N ATOM 273 CA LYS A 41 -1.343 -3.701 -0.373 1.00 0.00 C ATOM 274 C LYS A 41 0.138 -3.794 -0.773 1.00 0.00 C ATOM 275 O LYS A 41 0.902 -4.520 -0.139 1.00 0.00 O ATOM 276 CB LYS A 41 -2.156 -4.913 -0.868 1.00 0.00 C ATOM 277 CG LYS A 41 -1.775 -6.229 -0.172 1.00 0.00 C ATOM 278 CD LYS A 41 -2.711 -7.370 -0.598 1.00 0.00 C ATOM 279 CE LYS A 41 -2.299 -8.672 0.101 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.170 -9.809 -0.299 1.00 0.00 N ATOM 0 H LYS A 41 -2.899 -2.682 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.296 -3.681 0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.217 -4.720 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.011 -5.024 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.745 -6.489 -0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.823 -6.099 0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.741 -7.121 -0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.672 -7.500 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.262 -8.904 -0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.350 -8.537 1.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.862 -10.672 0.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.156 -9.598 -0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.102 -9.953 -1.327 1.00 0.00 H new ATOM 294 N VAL A 42 0.561 -3.028 -1.780 1.00 0.00 N ATOM 295 CA VAL A 42 1.965 -2.817 -2.189 1.00 0.00 C ATOM 296 C VAL A 42 2.876 -2.399 -1.017 1.00 0.00 C ATOM 297 O VAL A 42 4.051 -2.767 -0.990 1.00 0.00 O ATOM 298 CB VAL A 42 2.016 -1.746 -3.304 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.430 -1.518 -3.845 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.131 -2.127 -4.502 1.00 0.00 C ATOM 0 H VAL A 42 -0.093 -2.509 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 42 2.344 -3.771 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 42 1.653 -0.834 -2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.403 -0.756 -4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.080 -1.186 -3.036 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.815 -2.449 -4.261 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.194 -1.349 -5.263 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.473 -3.073 -4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.097 -2.229 -4.173 1.00 0.00 H new ATOM 310 N CYS A 43 2.333 -1.659 -0.044 1.00 0.00 N ATOM 311 CA CYS A 43 3.054 -1.024 1.059 1.00 0.00 C ATOM 312 C CYS A 43 2.161 -0.932 2.324 1.00 0.00 C ATOM 313 O CYS A 43 1.207 -1.693 2.493 1.00 0.00 O ATOM 314 CB CYS A 43 3.516 0.347 0.525 1.00 0.00 C ATOM 315 SG CYS A 43 4.752 1.111 1.606 1.00 0.00 S ATOM 0 H CYS A 43 1.330 -1.479 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 43 3.920 -1.603 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.933 0.225 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.655 1.009 0.433 1.00 0.00 H new ATOM 320 N PHE A 44 2.485 0.010 3.210 1.00 0.00 N ATOM 321 CA PHE A 44 1.700 0.443 4.369 1.00 0.00 C ATOM 322 C PHE A 44 1.670 1.979 4.539 1.00 0.00 C ATOM 323 O PHE A 44 0.766 2.491 5.205 1.00 0.00 O ATOM 324 CB PHE A 44 2.244 -0.230 5.640 1.00 0.00 C ATOM 325 CG PHE A 44 3.545 0.363 6.157 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.776 0.008 5.572 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.520 1.305 7.204 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.971 0.596 6.026 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.715 1.891 7.660 1.00 0.00 C ATOM 330 CZ PHE A 44 5.940 1.540 7.068 1.00 0.00 C ATOM 0 H PHE A 44 3.361 0.526 3.133 1.00 0.00 H new ATOM 0 HA PHE A 44 0.669 0.134 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.490 -0.160 6.424 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.397 -1.290 5.438 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.803 -0.718 4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.579 1.579 7.659 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.913 0.322 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.691 2.611 8.465 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.857 1.995 7.413 1.00 0.00 H new ATOM 340 N LYS A 45 2.622 2.722 3.940 1.00 0.00 N ATOM 341 CA LYS A 45 2.723 4.194 4.056 1.00 0.00 C ATOM 342 C LYS A 45 3.465 4.868 2.892 1.00 0.00 C ATOM 343 O LYS A 45 2.898 5.756 2.253 1.00 0.00 O ATOM 344 CB LYS A 45 3.400 4.524 5.403 1.00 0.00 C ATOM 345 CG LYS A 45 3.424 6.029 5.716 1.00 0.00 C ATOM 346 CD LYS A 45 4.047 6.282 7.097 1.00 0.00 C ATOM 347 CE LYS A 45 4.047 7.782 7.412 1.00 0.00 C ATOM 348 NZ LYS A 45 4.642 8.060 8.746 1.00 0.00 N ATOM 0 H LYS A 45 3.351 2.314 3.355 1.00 0.00 H new ATOM 0 HA LYS A 45 1.712 4.599 4.013 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.876 4.001 6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.422 4.146 5.391 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.994 6.556 4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.410 6.428 5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.487 5.743 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.067 5.898 7.119 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.607 8.316 6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.025 8.161 7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.626 9.084 8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.092 7.570 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.625 7.720 8.765 1.00 0.00 H new ATOM 362 N CYS A 46 4.711 4.474 2.618 1.00 0.00 N ATOM 363 CA CYS A 46 5.613 5.143 1.673 1.00 0.00 C ATOM 364 C CYS A 46 5.276 4.916 0.181 1.00 0.00 C ATOM 365 O CYS A 46 5.441 5.841 -0.615 1.00 0.00 O ATOM 366 CB CYS A 46 7.072 4.788 2.025 1.00 0.00 C ATOM 367 SG CYS A 46 7.280 3.102 2.671 1.00 0.00 S ATOM 0 H CYS A 46 5.134 3.657 3.059 1.00 0.00 H new ATOM 0 HA CYS A 46 5.467 6.216 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.690 4.905 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.441 5.499 2.764 1.00 0.00 H new ATOM 372 N LYS A 47 4.732 3.742 -0.181 1.00 0.00 N ATOM 373 CA LYS A 47 4.055 3.384 -1.455 1.00 0.00 C ATOM 374 C LYS A 47 4.683 3.855 -2.789 1.00 0.00 C ATOM 375 O LYS A 47 3.979 3.971 -3.795 1.00 0.00 O ATOM 376 CB LYS A 47 2.549 3.699 -1.326 1.00 0.00 C ATOM 377 CG LYS A 47 2.227 5.196 -1.187 1.00 0.00 C ATOM 378 CD LYS A 47 0.728 5.424 -0.967 1.00 0.00 C ATOM 379 CE LYS A 47 0.450 6.867 -0.526 1.00 0.00 C ATOM 380 NZ LYS A 47 0.782 7.083 0.907 1.00 0.00 N ATOM 0 H LYS A 47 4.752 2.947 0.458 1.00 0.00 H new ATOM 0 HA LYS A 47 4.218 2.312 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.031 3.307 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.152 3.172 -0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.787 5.615 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.550 5.725 -2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.185 5.210 -1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.358 4.731 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.033 7.553 -1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.601 7.102 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.759 8.101 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.087 6.590 1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.733 6.710 1.103 1.00 0.00 H new ATOM 394 N GLN A 48 5.996 4.105 -2.834 1.00 0.00 N ATOM 395 CA GLN A 48 6.715 4.508 -4.056 1.00 0.00 C ATOM 396 C GLN A 48 6.773 3.371 -5.112 1.00 0.00 C ATOM 397 O GLN A 48 6.779 2.200 -4.715 1.00 0.00 O ATOM 398 CB GLN A 48 8.133 4.992 -3.699 1.00 0.00 C ATOM 399 CG GLN A 48 8.176 6.189 -2.733 1.00 0.00 C ATOM 400 CD GLN A 48 7.380 7.391 -3.240 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.760 8.070 -4.186 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.242 7.691 -2.652 1.00 0.00 N ATOM 0 H GLN A 48 6.600 4.033 -2.015 1.00 0.00 H new ATOM 0 HA GLN A 48 6.157 5.328 -4.508 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.685 4.163 -3.255 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.652 5.264 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.783 5.882 -1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.213 6.486 -2.577 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.913 7.134 -1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.688 8.480 -2.985 1.00 0.00 H new ATOM 411 N PRO A 49 6.867 3.674 -6.428 1.00 0.00 N ATOM 412 CA PRO A 49 6.692 2.718 -7.540 1.00 0.00 C ATOM 413 C PRO A 49 7.503 1.405 -7.550 1.00 0.00 C ATOM 414 O PRO A 49 7.104 0.470 -8.246 1.00 0.00 O ATOM 415 CB PRO A 49 6.995 3.514 -8.814 1.00 0.00 C ATOM 416 CG PRO A 49 6.576 4.931 -8.449 1.00 0.00 C ATOM 417 CD PRO A 49 6.962 5.029 -6.975 1.00 0.00 C ATOM 0 HA PRO A 49 5.676 2.337 -7.438 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.051 3.462 -9.079 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.433 3.136 -9.668 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.095 5.675 -9.053 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.508 5.088 -8.599 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.973 5.422 -6.864 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.296 5.709 -6.444 1.00 0.00 H new ATOM 425 N GLY A 50 8.621 1.309 -6.819 1.00 0.00 N ATOM 426 CA GLY A 50 9.466 0.100 -6.777 1.00 0.00 C ATOM 427 C GLY A 50 10.255 -0.133 -5.481 1.00 0.00 C ATOM 428 O GLY A 50 11.007 -1.105 -5.388 1.00 0.00 O ATOM 0 H GLY A 50 8.970 2.070 -6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.830 -0.768 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.174 0.148 -7.605 1.00 0.00 H new ATOM 432 N HIS A 51 10.096 0.729 -4.467 1.00 0.00 N ATOM 433 CA HIS A 51 10.821 0.642 -3.189 1.00 0.00 C ATOM 434 C HIS A 51 10.519 -0.642 -2.386 1.00 0.00 C ATOM 435 O HIS A 51 11.356 -1.120 -1.618 1.00 0.00 O ATOM 436 CB HIS A 51 10.480 1.879 -2.336 1.00 0.00 C ATOM 437 CG HIS A 51 9.163 1.759 -1.599 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.906 1.617 -2.153 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.033 1.525 -0.256 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.053 1.286 -1.173 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.692 1.223 0.005 1.00 0.00 N ATOM 0 H HIS A 51 9.451 1.518 -4.511 1.00 0.00 H new ATOM 0 HA HIS A 51 11.884 0.606 -3.429 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.279 2.043 -1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.448 2.758 -2.980 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.668 1.742 -3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.827 1.566 0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.999 1.097 -1.312 1.00 0.00 H new ATOM 449 N PHE A 52 9.308 -1.189 -2.534 1.00 0.00 N ATOM 450 CA PHE A 52 8.775 -2.255 -1.686 1.00 0.00 C ATOM 451 C PHE A 52 9.614 -3.536 -1.770 1.00 0.00 C ATOM 452 O PHE A 52 9.939 -4.111 -0.733 1.00 0.00 O ATOM 453 CB PHE A 52 7.291 -2.491 -2.015 1.00 0.00 C ATOM 454 CG PHE A 52 6.973 -2.723 -3.483 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.683 -1.631 -4.324 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.953 -4.029 -4.009 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.383 -1.844 -5.681 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.657 -4.241 -5.366 1.00 0.00 C ATOM 459 CZ PHE A 52 6.374 -3.148 -6.204 1.00 0.00 C ATOM 0 H PHE A 52 8.658 -0.895 -3.263 1.00 0.00 H new ATOM 0 HA PHE A 52 8.840 -1.936 -0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.944 -3.353 -1.446 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.719 -1.630 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.691 -0.627 -3.925 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.166 -4.871 -3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.159 -1.004 -6.322 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.647 -5.244 -5.766 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.150 -3.311 -7.248 1.00 0.00 H new ATOM 469 N SER A 53 10.083 -3.911 -2.964 1.00 0.00 N ATOM 470 CA SER A 53 10.961 -5.071 -3.210 1.00 0.00 C ATOM 471 C SER A 53 12.311 -5.042 -2.466 1.00 0.00 C ATOM 472 O SER A 53 13.044 -6.034 -2.496 1.00 0.00 O ATOM 473 CB SER A 53 11.222 -5.208 -4.716 1.00 0.00 C ATOM 474 OG SER A 53 9.998 -5.305 -5.428 1.00 0.00 O ATOM 0 H SER A 53 9.857 -3.401 -3.818 1.00 0.00 H new ATOM 0 HA SER A 53 10.420 -5.930 -2.812 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.789 -4.348 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.831 -6.092 -4.906 1.00 0.00 H new ATOM 0 HG SER A 53 10.183 -5.390 -6.387 1.00 0.00 H new ATOM 480 N LYS A 54 12.649 -3.929 -1.795 1.00 0.00 N ATOM 481 CA LYS A 54 13.859 -3.744 -0.974 1.00 0.00 C ATOM 482 C LYS A 54 13.599 -3.063 0.385 1.00 0.00 C ATOM 483 O LYS A 54 14.553 -2.621 1.032 1.00 0.00 O ATOM 484 CB LYS A 54 14.938 -3.030 -1.817 1.00 0.00 C ATOM 485 CG LYS A 54 14.543 -1.607 -2.261 1.00 0.00 C ATOM 486 CD LYS A 54 15.689 -0.860 -2.959 1.00 0.00 C ATOM 487 CE LYS A 54 16.084 -1.513 -4.291 1.00 0.00 C ATOM 488 NZ LYS A 54 17.184 -0.768 -4.958 1.00 0.00 N ATOM 0 H LYS A 54 12.061 -3.096 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 54 14.228 -4.731 -0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.861 -2.977 -1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.150 -3.630 -2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.690 -1.666 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.221 -1.036 -1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.391 0.173 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.556 -0.832 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.395 -2.543 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.217 -1.551 -4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 17.426 -1.236 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.877 0.207 -5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 18.019 -0.754 -4.338 1.00 0.00 H new ATOM 502 N GLN A 55 12.339 -2.974 0.834 1.00 0.00 N ATOM 503 CA GLN A 55 11.986 -2.425 2.155 1.00 0.00 C ATOM 504 C GLN A 55 10.712 -3.046 2.770 1.00 0.00 C ATOM 505 O GLN A 55 10.759 -3.543 3.899 1.00 0.00 O ATOM 506 CB GLN A 55 11.835 -0.897 2.039 1.00 0.00 C ATOM 507 CG GLN A 55 11.776 -0.221 3.418 1.00 0.00 C ATOM 508 CD GLN A 55 11.424 1.259 3.304 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.271 2.128 3.147 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.153 1.591 3.374 1.00 0.00 N ATOM 0 H GLN A 55 11.532 -3.281 0.291 1.00 0.00 H new ATOM 0 HA GLN A 55 12.797 -2.683 2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.672 -0.491 1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.928 -0.663 1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.035 -0.725 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.738 -0.329 3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.444 0.870 3.505 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.877 2.570 3.297 1.00 0.00 H new ATOM 519 N CYS A 56 9.590 -3.030 2.041 1.00 0.00 N ATOM 520 CA CYS A 56 8.246 -3.353 2.552 1.00 0.00 C ATOM 521 C CYS A 56 7.719 -4.733 2.086 1.00 0.00 C ATOM 522 O CYS A 56 6.629 -5.162 2.484 1.00 0.00 O ATOM 523 CB CYS A 56 7.293 -2.208 2.156 1.00 0.00 C ATOM 524 SG CYS A 56 7.875 -0.617 2.818 1.00 0.00 S ATOM 0 H CYS A 56 9.588 -2.785 1.051 1.00 0.00 H new ATOM 0 HA CYS A 56 8.302 -3.438 3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.221 -2.149 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.291 -2.418 2.531 1.00 0.00 H new ATOM 529 N ARG A 57 8.485 -5.425 1.232 1.00 0.00 N ATOM 530 CA ARG A 57 8.168 -6.721 0.600 1.00 0.00 C ATOM 531 C ARG A 57 9.427 -7.537 0.231 1.00 0.00 C ATOM 532 O ARG A 57 9.366 -8.411 -0.637 1.00 0.00 O ATOM 533 CB ARG A 57 7.273 -6.444 -0.631 1.00 0.00 C ATOM 534 CG ARG A 57 6.264 -7.557 -0.972 1.00 0.00 C ATOM 535 CD ARG A 57 5.355 -7.968 0.199 1.00 0.00 C ATOM 536 NE ARG A 57 4.797 -6.799 0.912 1.00 0.00 N ATOM 537 CZ ARG A 57 3.662 -6.174 0.670 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.824 -6.562 -0.245 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.336 -5.117 1.350 1.00 0.00 N ATOM 0 H ARG A 57 9.399 -5.077 0.944 1.00 0.00 H new ATOM 0 HA ARG A 57 7.635 -7.346 1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.724 -5.518 -0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.914 -6.279 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.640 -7.224 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.811 -8.434 -1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.539 -8.585 -0.177 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.923 -8.581 0.899 1.00 0.00 H new ATOM 0 HE ARG A 57 5.357 -6.433 1.682 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.033 -7.383 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.958 -6.045 -0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.960 -4.766 2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.456 -4.638 1.158 1.00 0.00 H new ATOM 553 N SER A 58 10.567 -7.227 0.864 1.00 0.00 N ATOM 554 CA SER A 58 11.892 -7.854 0.673 1.00 0.00 C ATOM 555 C SER A 58 11.871 -9.391 0.693 1.00 0.00 C ATOM 556 O SER A 58 12.482 -10.004 -0.213 1.00 0.00 O ATOM 557 CB SER A 58 12.867 -7.353 1.739 1.00 0.00 C ATOM 558 OG SER A 58 12.907 -5.934 1.727 1.00 0.00 O ATOM 559 OXT SER A 58 11.280 -9.978 1.629 1.00 0.00 O ATOM 0 H SER A 58 10.596 -6.488 1.566 1.00 0.00 H new ATOM 0 HA SER A 58 12.216 -7.559 -0.325 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.559 -7.709 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.863 -7.755 1.552 1.00 0.00 H new ATOM 0 HG SER A 58 13.532 -5.619 2.413 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.359 0.625 3.670 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.899 1.095 1.909 1.00 0.00 ZN