USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 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 Set 1.1: A 43 CYS SG : rot 104:sc= 3.69 USER MOD Set 1.2: A 46 CYS SG : rot 9:sc= 1.47 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.07 K(o=10,f=-0.6!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.11 K(o=10,f=7.5) USER MOD Set 1.5: A 56 CYS SG : rot 131:sc= 1.63 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.79 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.693 K(o=3.3,f=1.9) USER MOD Set 2.3: A 27 CYS SG : rot 89:sc= 1.04 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.777 K(o=3.3,f=2.3) USER MOD Set 2.5: A 37 CYS SG : rot 107:sc= 0.512 USER MOD Single : A 22 GLN : amide:sc= -0.611 K(o=-0.61,f=-5!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00603 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.595 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc=-0.000857 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.711 K(o=0.71,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+ 171:sc= 1.79 (180deg=1.67) USER MOD Single : A 48 GLN : amide:sc= 0.879 K(o=0.88,f=-0.081) 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 58 SER OG : rot 180:sc=8.58e-05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.160 -0.069 -6.353 1.00 0.00 N ATOM 2 CA GLN A 22 -6.161 -1.109 -5.998 1.00 0.00 C ATOM 3 C GLN A 22 -6.356 -1.533 -4.543 1.00 0.00 C ATOM 4 O GLN A 22 -6.509 -0.676 -3.678 1.00 0.00 O ATOM 5 CB GLN A 22 -4.719 -0.619 -6.259 1.00 0.00 C ATOM 6 CG GLN A 22 -3.611 -1.650 -5.967 1.00 0.00 C ATOM 7 CD GLN A 22 -3.712 -2.913 -6.822 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.703 -3.626 -6.796 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.709 -3.241 -7.604 1.00 0.00 N ATOM 0 HA GLN A 22 -6.317 -1.978 -6.637 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.640 -0.311 -7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.538 0.267 -5.650 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.640 -1.185 -6.134 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.654 -1.929 -4.914 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.875 -2.655 -7.636 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.764 -4.082 -8.179 1.00 0.00 H new ATOM 20 N THR A 23 -6.376 -2.840 -4.265 1.00 0.00 N ATOM 21 CA THR A 23 -6.704 -3.424 -2.947 1.00 0.00 C ATOM 22 C THR A 23 -5.907 -2.820 -1.783 1.00 0.00 C ATOM 23 O THR A 23 -4.695 -2.628 -1.886 1.00 0.00 O ATOM 24 CB THR A 23 -6.515 -4.950 -2.985 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.192 -5.469 -4.112 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.102 -5.662 -1.764 1.00 0.00 C ATOM 0 H THR A 23 -6.159 -3.548 -4.967 1.00 0.00 H new ATOM 0 HA THR A 23 -7.749 -3.178 -2.756 1.00 0.00 H new ATOM 0 HB THR A 23 -5.439 -5.124 -3.012 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.075 -6.441 -4.145 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.935 -6.735 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.617 -5.293 -0.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.173 -5.465 -1.708 1.00 0.00 H new ATOM 34 N CYS A 24 -6.595 -2.538 -0.671 1.00 0.00 N ATOM 35 CA CYS A 24 -6.043 -1.970 0.560 1.00 0.00 C ATOM 36 C CYS A 24 -4.914 -2.807 1.198 1.00 0.00 C ATOM 37 O CYS A 24 -4.923 -4.041 1.132 1.00 0.00 O ATOM 38 CB CYS A 24 -7.210 -1.844 1.545 1.00 0.00 C ATOM 39 SG CYS A 24 -6.739 -0.772 2.926 1.00 0.00 S ATOM 0 H CYS A 24 -7.598 -2.708 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.583 -1.012 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.083 -1.435 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.491 -2.829 1.917 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.042 0.230 2.479 1.00 0.00 H new ATOM 44 N TYR A 25 -4.006 -2.139 1.915 1.00 0.00 N ATOM 45 CA TYR A 25 -3.049 -2.776 2.832 1.00 0.00 C ATOM 46 C TYR A 25 -3.686 -3.418 4.084 1.00 0.00 C ATOM 47 O TYR A 25 -3.030 -4.208 4.769 1.00 0.00 O ATOM 48 CB TYR A 25 -1.964 -1.766 3.243 1.00 0.00 C ATOM 49 CG TYR A 25 -2.281 -0.889 4.447 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.378 -0.003 4.434 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.486 -0.990 5.609 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.683 0.765 5.573 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.780 -0.211 6.746 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.885 0.666 6.730 1.00 0.00 C ATOM 55 OH TYR A 25 -3.201 1.408 7.826 1.00 0.00 O ATOM 0 H TYR A 25 -3.911 -1.124 1.876 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.610 -3.603 2.275 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.046 -2.316 3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.760 -1.117 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.987 0.086 3.546 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.646 -1.669 5.627 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.532 1.433 5.560 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.161 -0.285 7.628 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.556 1.227 8.541 1.00 0.00 H new ATOM 65 N ASN A 26 -4.948 -3.091 4.388 1.00 0.00 N ATOM 66 CA ASN A 26 -5.624 -3.435 5.645 1.00 0.00 C ATOM 67 C ASN A 26 -7.057 -3.963 5.436 1.00 0.00 C ATOM 68 O ASN A 26 -7.431 -4.984 6.017 1.00 0.00 O ATOM 69 CB ASN A 26 -5.624 -2.162 6.515 1.00 0.00 C ATOM 70 CG ASN A 26 -6.426 -2.324 7.797 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.942 -2.832 8.799 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.673 -1.906 7.811 1.00 0.00 N ATOM 0 H ASN A 26 -5.544 -2.565 3.748 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.090 -4.251 6.132 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.596 -1.899 6.766 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.034 -1.333 5.938 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.235 -2.006 8.656 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.078 -1.482 6.976 1.00 0.00 H new ATOM 79 N CYS A 27 -7.852 -3.275 4.613 1.00 0.00 N ATOM 80 CA CYS A 27 -9.299 -3.472 4.500 1.00 0.00 C ATOM 81 C CYS A 27 -9.711 -4.628 3.555 1.00 0.00 C ATOM 82 O CYS A 27 -10.886 -4.998 3.514 1.00 0.00 O ATOM 83 CB CYS A 27 -9.916 -2.137 4.051 1.00 0.00 C ATOM 84 SG CYS A 27 -9.415 -0.778 5.154 1.00 0.00 S ATOM 0 H CYS A 27 -7.498 -2.548 3.991 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.678 -3.775 5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.605 -1.914 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.003 -2.220 4.042 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.311 -0.249 4.717 1.00 0.00 H new ATOM 89 N GLY A 28 -8.767 -5.191 2.787 1.00 0.00 N ATOM 90 CA GLY A 28 -9.005 -6.289 1.836 1.00 0.00 C ATOM 91 C GLY A 28 -10.024 -5.974 0.728 1.00 0.00 C ATOM 92 O GLY A 28 -10.735 -6.873 0.270 1.00 0.00 O ATOM 0 H GLY A 28 -7.793 -4.889 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.057 -6.560 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.350 -7.162 2.390 1.00 0.00 H new ATOM 96 N LYS A 29 -10.120 -4.700 0.314 1.00 0.00 N ATOM 97 CA LYS A 29 -11.180 -4.155 -0.556 1.00 0.00 C ATOM 98 C LYS A 29 -10.571 -3.479 -1.802 1.00 0.00 C ATOM 99 O LYS A 29 -9.847 -2.495 -1.629 1.00 0.00 O ATOM 100 CB LYS A 29 -12.020 -3.185 0.300 1.00 0.00 C ATOM 101 CG LYS A 29 -13.242 -2.571 -0.402 1.00 0.00 C ATOM 102 CD LYS A 29 -14.356 -3.596 -0.662 1.00 0.00 C ATOM 103 CE LYS A 29 -15.590 -2.900 -1.253 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.708 -3.857 -1.467 1.00 0.00 N ATOM 0 H LYS A 29 -9.437 -3.993 0.585 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.825 -4.946 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.362 -3.715 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.374 -2.376 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.637 -1.759 0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.929 -2.133 -1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.000 -4.365 -1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.623 -4.097 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.915 -2.104 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.325 -2.431 -2.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.525 -3.353 -1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.405 -4.603 -2.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.977 -4.286 -0.558 1.00 0.00 H new ATOM 118 N PRO A 30 -10.830 -3.970 -3.037 1.00 0.00 N ATOM 119 CA PRO A 30 -10.260 -3.449 -4.293 1.00 0.00 C ATOM 120 C PRO A 30 -10.391 -1.938 -4.544 1.00 0.00 C ATOM 121 O PRO A 30 -9.500 -1.342 -5.155 1.00 0.00 O ATOM 122 CB PRO A 30 -10.952 -4.234 -5.412 1.00 0.00 C ATOM 123 CG PRO A 30 -11.247 -5.578 -4.758 1.00 0.00 C ATOM 124 CD PRO A 30 -11.582 -5.189 -3.321 1.00 0.00 C ATOM 0 HA PRO A 30 -9.180 -3.586 -4.244 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.864 -3.740 -5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.309 -4.343 -6.285 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.078 -6.090 -5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.389 -6.248 -4.806 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.653 -5.021 -3.204 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.307 -5.985 -2.629 1.00 0.00 H new ATOM 132 N GLY A 31 -11.465 -1.306 -4.062 1.00 0.00 N ATOM 133 CA GLY A 31 -11.796 0.114 -4.273 1.00 0.00 C ATOM 134 C GLY A 31 -10.979 1.113 -3.441 1.00 0.00 C ATOM 135 O GLY A 31 -11.515 2.134 -3.001 1.00 0.00 O ATOM 0 H GLY A 31 -12.159 -1.786 -3.490 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.658 0.348 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.853 0.260 -4.049 1.00 0.00 H new ATOM 139 N HIS A 32 -9.701 0.817 -3.189 1.00 0.00 N ATOM 140 CA HIS A 32 -8.788 1.654 -2.408 1.00 0.00 C ATOM 141 C HIS A 32 -7.779 2.426 -3.273 1.00 0.00 C ATOM 142 O HIS A 32 -7.484 2.077 -4.420 1.00 0.00 O ATOM 143 CB HIS A 32 -8.107 0.807 -1.324 1.00 0.00 C ATOM 144 CG HIS A 32 -8.918 0.737 -0.061 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.074 0.020 0.129 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.632 1.361 1.119 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.479 0.209 1.397 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.612 1.003 2.054 1.00 0.00 N ATOM 0 H HIS A 32 -9.261 -0.036 -3.533 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.382 2.428 -1.922 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.943 -0.201 -1.704 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.126 1.227 -1.101 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.543 -0.556 -0.570 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.794 2.018 1.301 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.373 -0.216 1.828 1.00 0.00 H new ATOM 156 N LEU A 33 -7.282 3.515 -2.685 1.00 0.00 N ATOM 157 CA LEU A 33 -6.406 4.545 -3.247 1.00 0.00 C ATOM 158 C LEU A 33 -5.607 5.190 -2.096 1.00 0.00 C ATOM 159 O LEU A 33 -5.962 5.024 -0.925 1.00 0.00 O ATOM 160 CB LEU A 33 -7.275 5.638 -3.921 1.00 0.00 C ATOM 161 CG LEU A 33 -8.048 5.235 -5.191 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.929 6.400 -5.643 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.111 4.874 -6.345 1.00 0.00 C ATOM 0 H LEU A 33 -7.504 3.718 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.731 4.103 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.995 5.998 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.628 6.478 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.646 4.359 -4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.476 6.115 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.636 6.650 -4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.304 7.267 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.700 4.596 -7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.485 5.733 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.479 4.035 -6.052 1.00 0.00 H new ATOM 175 N SER A 34 -4.614 6.018 -2.429 1.00 0.00 N ATOM 176 CA SER A 34 -3.844 6.866 -1.494 1.00 0.00 C ATOM 177 C SER A 34 -4.680 7.840 -0.638 1.00 0.00 C ATOM 178 O SER A 34 -4.161 8.413 0.322 1.00 0.00 O ATOM 179 CB SER A 34 -2.816 7.680 -2.289 1.00 0.00 C ATOM 180 OG SER A 34 -1.962 6.813 -3.019 1.00 0.00 O ATOM 0 H SER A 34 -4.306 6.126 -3.395 1.00 0.00 H new ATOM 0 HA SER A 34 -3.382 6.172 -0.792 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.328 8.358 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.226 8.296 -1.611 1.00 0.00 H new ATOM 0 HG SER A 34 -1.311 7.344 -3.524 1.00 0.00 H new ATOM 186 N SER A 35 -5.967 8.019 -0.966 1.00 0.00 N ATOM 187 CA SER A 35 -6.939 8.853 -0.232 1.00 0.00 C ATOM 188 C SER A 35 -8.067 8.037 0.427 1.00 0.00 C ATOM 189 O SER A 35 -8.941 8.613 1.079 1.00 0.00 O ATOM 190 CB SER A 35 -7.536 9.912 -1.170 1.00 0.00 C ATOM 191 OG SER A 35 -6.514 10.702 -1.764 1.00 0.00 O ATOM 0 H SER A 35 -6.380 7.570 -1.783 1.00 0.00 H new ATOM 0 HA SER A 35 -6.389 9.334 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.122 9.424 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.218 10.553 -0.612 1.00 0.00 H new ATOM 0 HG SER A 35 -6.919 11.368 -2.358 1.00 0.00 H new ATOM 197 N GLN A 36 -8.055 6.704 0.285 1.00 0.00 N ATOM 198 CA GLN A 36 -8.987 5.778 0.950 1.00 0.00 C ATOM 199 C GLN A 36 -8.352 5.190 2.230 1.00 0.00 C ATOM 200 O GLN A 36 -9.009 5.142 3.272 1.00 0.00 O ATOM 201 CB GLN A 36 -9.376 4.669 -0.045 1.00 0.00 C ATOM 202 CG GLN A 36 -10.685 3.944 0.312 1.00 0.00 C ATOM 203 CD GLN A 36 -11.921 4.702 -0.168 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.416 5.617 0.479 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.463 4.365 -1.321 1.00 0.00 N ATOM 0 H GLN A 36 -7.379 6.226 -0.311 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.886 6.314 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.472 5.104 -1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.569 3.938 -0.094 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.678 2.948 -0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.741 3.811 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.062 3.605 -1.871 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.284 4.864 -1.664 1.00 0.00 H new ATOM 214 N CYS A 37 -7.059 4.841 2.155 1.00 0.00 N ATOM 215 CA CYS A 37 -6.161 4.469 3.259 1.00 0.00 C ATOM 216 C CYS A 37 -4.734 5.002 2.996 1.00 0.00 C ATOM 217 O CYS A 37 -4.431 5.516 1.915 1.00 0.00 O ATOM 218 CB CYS A 37 -6.132 2.936 3.423 1.00 0.00 C ATOM 219 SG CYS A 37 -7.536 2.353 4.412 1.00 0.00 S ATOM 0 H CYS A 37 -6.578 4.809 1.256 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.536 4.917 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.154 2.463 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.199 2.637 3.900 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.399 1.766 3.637 1.00 0.00 H new ATOM 224 N ARG A 38 -3.843 4.843 3.984 1.00 0.00 N ATOM 225 CA ARG A 38 -2.421 5.239 3.922 1.00 0.00 C ATOM 226 C ARG A 38 -1.651 4.629 2.744 1.00 0.00 C ATOM 227 O ARG A 38 -0.769 5.299 2.204 1.00 0.00 O ATOM 228 CB ARG A 38 -1.738 4.902 5.261 1.00 0.00 C ATOM 229 CG ARG A 38 -2.201 5.832 6.402 1.00 0.00 C ATOM 230 CD ARG A 38 -2.598 5.081 7.682 1.00 0.00 C ATOM 231 NE ARG A 38 -3.818 4.264 7.510 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.073 4.676 7.472 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.403 5.933 7.573 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.034 3.817 7.310 1.00 0.00 N ATOM 0 H ARG A 38 -4.095 4.422 4.878 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.400 6.315 3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.955 3.867 5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.657 4.982 5.146 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.400 6.534 6.636 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.051 6.421 6.058 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.775 4.436 7.990 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.758 5.800 8.485 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.673 3.259 7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.679 6.643 7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.385 6.207 7.539 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.820 2.825 7.212 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.003 4.135 7.281 1.00 0.00 H new ATOM 248 N ALA A 39 -1.993 3.411 2.313 1.00 0.00 N ATOM 249 CA ALA A 39 -1.466 2.784 1.098 1.00 0.00 C ATOM 250 C ALA A 39 -2.357 1.629 0.579 1.00 0.00 C ATOM 251 O ALA A 39 -3.103 1.027 1.357 1.00 0.00 O ATOM 252 CB ALA A 39 -0.061 2.241 1.404 1.00 0.00 C ATOM 0 H ALA A 39 -2.659 2.820 2.811 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.442 3.542 0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.349 1.770 0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.587 3.062 1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.122 1.506 2.207 1.00 0.00 H new ATOM 258 N PRO A 40 -2.233 1.252 -0.710 1.00 0.00 N ATOM 259 CA PRO A 40 -2.641 -0.068 -1.194 1.00 0.00 C ATOM 260 C PRO A 40 -1.682 -1.169 -0.694 1.00 0.00 C ATOM 261 O PRO A 40 -0.597 -0.885 -0.181 1.00 0.00 O ATOM 262 CB PRO A 40 -2.618 0.056 -2.721 1.00 0.00 C ATOM 263 CG PRO A 40 -1.491 1.057 -2.974 1.00 0.00 C ATOM 264 CD PRO A 40 -1.584 2.004 -1.779 1.00 0.00 C ATOM 0 HA PRO A 40 -3.625 -0.358 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.420 -0.903 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.571 0.416 -3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.520 0.565 -3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.627 1.586 -3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.594 2.341 -1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.159 2.895 -2.032 1.00 0.00 H new ATOM 272 N LYS A 41 -2.053 -2.438 -0.908 1.00 0.00 N ATOM 273 CA LYS A 41 -1.342 -3.661 -0.469 1.00 0.00 C ATOM 274 C LYS A 41 0.142 -3.744 -0.859 1.00 0.00 C ATOM 275 O LYS A 41 0.905 -4.463 -0.215 1.00 0.00 O ATOM 276 CB LYS A 41 -2.143 -4.882 -0.968 1.00 0.00 C ATOM 277 CG LYS A 41 -1.777 -6.188 -0.246 1.00 0.00 C ATOM 278 CD LYS A 41 -2.702 -7.332 -0.681 1.00 0.00 C ATOM 279 CE LYS A 41 -2.317 -8.625 0.052 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.180 -9.766 -0.355 1.00 0.00 N ATOM 0 H LYS A 41 -2.906 -2.659 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.300 -3.637 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.207 -4.688 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.973 -5.007 -2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.741 -6.450 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.851 -6.045 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.739 -7.075 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.630 -7.480 -1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.274 -8.865 -0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.400 -8.472 1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.890 -10.622 0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.172 -9.547 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.082 -9.928 -1.378 1.00 0.00 H new ATOM 294 N VAL A 42 0.568 -2.982 -1.866 1.00 0.00 N ATOM 295 CA VAL A 42 1.976 -2.777 -2.270 1.00 0.00 C ATOM 296 C VAL A 42 2.879 -2.349 -1.098 1.00 0.00 C ATOM 297 O VAL A 42 4.052 -2.722 -1.056 1.00 0.00 O ATOM 298 CB VAL A 42 2.039 -1.722 -3.400 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.457 -1.518 -3.943 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.151 -2.109 -4.594 1.00 0.00 C ATOM 0 H VAL A 42 -0.082 -2.463 -2.456 1.00 0.00 H new ATOM 0 HA VAL A 42 2.355 -3.735 -2.625 1.00 0.00 H new ATOM 0 HB VAL A 42 1.685 -0.800 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.440 -0.767 -4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.110 -1.182 -3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.831 -2.459 -4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.224 -1.342 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.483 -3.064 -5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.116 -2.195 -4.265 1.00 0.00 H new ATOM 310 N CYS A 43 2.333 -1.596 -0.136 1.00 0.00 N ATOM 311 CA CYS A 43 3.046 -0.967 0.977 1.00 0.00 C ATOM 312 C CYS A 43 2.137 -0.867 2.228 1.00 0.00 C ATOM 313 O CYS A 43 1.179 -1.627 2.385 1.00 0.00 O ATOM 314 CB CYS A 43 3.532 0.399 0.451 1.00 0.00 C ATOM 315 SG CYS A 43 4.762 1.150 1.551 1.00 0.00 S ATOM 0 H CYS A 43 1.332 -1.400 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 43 3.902 -1.554 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.963 0.273 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.680 1.071 0.346 1.00 0.00 H new ATOM 0 HG CYS A 43 5.947 1.016 1.033 1.00 0.00 H new ATOM 320 N PHE A 44 2.448 0.078 3.114 1.00 0.00 N ATOM 321 CA PHE A 44 1.647 0.522 4.258 1.00 0.00 C ATOM 322 C PHE A 44 1.641 2.056 4.437 1.00 0.00 C ATOM 323 O PHE A 44 0.759 2.579 5.122 1.00 0.00 O ATOM 324 CB PHE A 44 2.155 -0.169 5.535 1.00 0.00 C ATOM 325 CG PHE A 44 3.457 0.396 6.081 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.692 0.027 5.513 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.429 1.321 7.143 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.888 0.586 5.999 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.626 1.878 7.630 1.00 0.00 C ATOM 330 CZ PHE A 44 5.855 1.512 7.056 1.00 0.00 C ATOM 0 H PHE A 44 3.327 0.590 3.048 1.00 0.00 H new ATOM 0 HA PHE A 44 0.613 0.237 4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.388 -0.090 6.305 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.292 -1.230 5.329 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.721 -0.687 4.703 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.485 1.604 7.585 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.833 0.303 5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.600 2.587 8.445 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.774 1.942 7.427 1.00 0.00 H new ATOM 340 N LYS A 45 2.597 2.788 3.829 1.00 0.00 N ATOM 341 CA LYS A 45 2.755 4.250 3.984 1.00 0.00 C ATOM 342 C LYS A 45 3.471 4.927 2.807 1.00 0.00 C ATOM 343 O LYS A 45 2.890 5.812 2.176 1.00 0.00 O ATOM 344 CB LYS A 45 3.508 4.506 5.309 1.00 0.00 C ATOM 345 CG LYS A 45 3.778 5.980 5.655 1.00 0.00 C ATOM 346 CD LYS A 45 2.500 6.804 5.871 1.00 0.00 C ATOM 347 CE LYS A 45 2.880 8.215 6.339 1.00 0.00 C ATOM 348 NZ LYS A 45 1.683 9.048 6.622 1.00 0.00 N ATOM 0 H LYS A 45 3.292 2.374 3.207 1.00 0.00 H new ATOM 0 HA LYS A 45 1.762 4.698 4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.934 4.061 6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.463 3.982 5.269 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.388 6.027 6.557 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.361 6.432 4.853 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.927 6.857 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.863 6.321 6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.494 8.146 7.237 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.487 8.700 5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.984 9.993 6.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.109 9.136 5.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.117 8.599 7.370 1.00 0.00 H new ATOM 362 N CYS A 46 4.716 4.538 2.516 1.00 0.00 N ATOM 363 CA CYS A 46 5.608 5.224 1.575 1.00 0.00 C ATOM 364 C CYS A 46 5.303 4.963 0.084 1.00 0.00 C ATOM 365 O CYS A 46 5.481 5.873 -0.729 1.00 0.00 O ATOM 366 CB CYS A 46 7.068 4.913 1.960 1.00 0.00 C ATOM 367 SG CYS A 46 7.323 3.185 2.461 1.00 0.00 S ATOM 0 H CYS A 46 5.143 3.715 2.940 1.00 0.00 H new ATOM 0 HA CYS A 46 5.427 6.295 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.716 5.139 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.370 5.570 2.776 1.00 0.00 H new ATOM 0 HG CYS A 46 6.246 2.499 2.217 1.00 0.00 H new ATOM 372 N LYS A 47 4.770 3.781 -0.264 1.00 0.00 N ATOM 373 CA LYS A 47 4.116 3.400 -1.544 1.00 0.00 C ATOM 374 C LYS A 47 4.772 3.853 -2.871 1.00 0.00 C ATOM 375 O LYS A 47 4.088 3.980 -3.887 1.00 0.00 O ATOM 376 CB LYS A 47 2.605 3.717 -1.450 1.00 0.00 C ATOM 377 CG LYS A 47 2.283 5.214 -1.316 1.00 0.00 C ATOM 378 CD LYS A 47 0.776 5.454 -1.157 1.00 0.00 C ATOM 379 CE LYS A 47 0.494 6.896 -0.718 1.00 0.00 C ATOM 380 NZ LYS A 47 0.800 7.106 0.722 1.00 0.00 N ATOM 0 H LYS A 47 4.782 2.998 0.389 1.00 0.00 H new ATOM 0 HA LYS A 47 4.277 2.326 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.107 3.328 -2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.187 3.189 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.811 5.625 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.646 5.745 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.270 5.252 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.369 4.760 -0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.090 7.582 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.553 7.135 -0.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.743 8.120 0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.112 6.585 1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.759 6.759 0.927 1.00 0.00 H new ATOM 394 N GLN A 48 6.089 4.079 -2.893 1.00 0.00 N ATOM 395 CA GLN A 48 6.836 4.468 -4.102 1.00 0.00 C ATOM 396 C GLN A 48 6.889 3.329 -5.155 1.00 0.00 C ATOM 397 O GLN A 48 6.871 2.157 -4.758 1.00 0.00 O ATOM 398 CB GLN A 48 8.258 4.922 -3.718 1.00 0.00 C ATOM 399 CG GLN A 48 8.306 6.122 -2.757 1.00 0.00 C ATOM 400 CD GLN A 48 7.563 7.345 -3.295 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.995 8.011 -4.228 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.415 7.680 -2.747 1.00 0.00 N ATOM 0 H GLN A 48 6.677 3.997 -2.064 1.00 0.00 H new ATOM 0 HA GLN A 48 6.304 5.300 -4.565 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.782 4.084 -3.259 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.802 5.179 -4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.873 5.832 -1.800 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.346 6.389 -2.569 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.043 7.135 -1.969 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.897 8.485 -3.100 1.00 0.00 H new ATOM 411 N PRO A 49 6.996 3.628 -6.470 1.00 0.00 N ATOM 412 CA PRO A 49 6.802 2.673 -7.578 1.00 0.00 C ATOM 413 C PRO A 49 7.576 1.339 -7.570 1.00 0.00 C ATOM 414 O PRO A 49 7.130 0.391 -8.221 1.00 0.00 O ATOM 415 CB PRO A 49 7.139 3.453 -8.853 1.00 0.00 C ATOM 416 CG PRO A 49 6.758 4.885 -8.498 1.00 0.00 C ATOM 417 CD PRO A 49 7.128 4.978 -7.020 1.00 0.00 C ATOM 0 HA PRO A 49 5.774 2.322 -7.486 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.195 3.369 -9.109 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.574 3.087 -9.710 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.307 5.610 -9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.697 5.074 -8.662 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.146 5.348 -6.898 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.471 5.675 -6.499 1.00 0.00 H new ATOM 425 N GLY A 50 8.716 1.239 -6.874 1.00 0.00 N ATOM 426 CA GLY A 50 9.547 0.017 -6.835 1.00 0.00 C ATOM 427 C GLY A 50 10.363 -0.196 -5.554 1.00 0.00 C ATOM 428 O GLY A 50 11.211 -1.091 -5.505 1.00 0.00 O ATOM 0 H GLY A 50 9.094 2.005 -6.317 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.897 -0.846 -6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.234 0.041 -7.681 1.00 0.00 H new ATOM 432 N HIS A 51 10.132 0.607 -4.509 1.00 0.00 N ATOM 433 CA HIS A 51 10.852 0.515 -3.228 1.00 0.00 C ATOM 434 C HIS A 51 10.538 -0.770 -2.430 1.00 0.00 C ATOM 435 O HIS A 51 11.366 -1.244 -1.654 1.00 0.00 O ATOM 436 CB HIS A 51 10.516 1.751 -2.376 1.00 0.00 C ATOM 437 CG HIS A 51 9.198 1.639 -1.640 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.937 1.529 -2.194 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.065 1.384 -0.302 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.077 1.202 -1.218 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.718 1.104 -0.044 1.00 0.00 N ATOM 0 H HIS A 51 9.432 1.349 -4.527 1.00 0.00 H new ATOM 0 HA HIS A 51 11.916 0.475 -3.462 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.315 1.911 -1.652 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.489 2.630 -3.020 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.701 1.672 -3.176 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.861 1.397 0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.018 1.040 -1.358 1.00 0.00 H new ATOM 449 N PHE A 52 9.322 -1.308 -2.586 1.00 0.00 N ATOM 450 CA PHE A 52 8.742 -2.302 -1.679 1.00 0.00 C ATOM 451 C PHE A 52 9.548 -3.605 -1.640 1.00 0.00 C ATOM 452 O PHE A 52 9.864 -4.081 -0.552 1.00 0.00 O ATOM 453 CB PHE A 52 7.261 -2.530 -2.026 1.00 0.00 C ATOM 454 CG PHE A 52 6.968 -2.860 -3.479 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.732 -1.825 -4.407 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.921 -4.201 -3.908 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.461 -2.131 -5.751 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.653 -4.505 -5.254 1.00 0.00 C ATOM 459 CZ PHE A 52 6.426 -3.469 -6.177 1.00 0.00 C ATOM 0 H PHE A 52 8.705 -1.060 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 52 8.793 -1.906 -0.665 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.882 -3.342 -1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.702 -1.634 -1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.760 -0.795 -4.084 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.092 -4.999 -3.200 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.279 -1.336 -6.458 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.621 -5.534 -5.579 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.225 -3.702 -7.212 1.00 0.00 H new ATOM 469 N SER A 53 10.007 -4.107 -2.789 1.00 0.00 N ATOM 470 CA SER A 53 10.881 -5.291 -2.914 1.00 0.00 C ATOM 471 C SER A 53 12.233 -5.188 -2.178 1.00 0.00 C ATOM 472 O SER A 53 12.984 -6.165 -2.133 1.00 0.00 O ATOM 473 CB SER A 53 11.148 -5.577 -4.398 1.00 0.00 C ATOM 474 OG SER A 53 9.928 -5.706 -5.113 1.00 0.00 O ATOM 0 H SER A 53 9.777 -3.692 -3.692 1.00 0.00 H new ATOM 0 HA SER A 53 10.336 -6.102 -2.432 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.743 -4.771 -4.827 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.732 -6.492 -4.498 1.00 0.00 H new ATOM 0 HG SER A 53 10.120 -5.886 -6.057 1.00 0.00 H new ATOM 480 N LYS A 54 12.552 -4.014 -1.613 1.00 0.00 N ATOM 481 CA LYS A 54 13.806 -3.674 -0.921 1.00 0.00 C ATOM 482 C LYS A 54 13.580 -3.056 0.474 1.00 0.00 C ATOM 483 O LYS A 54 14.552 -2.647 1.115 1.00 0.00 O ATOM 484 CB LYS A 54 14.620 -2.724 -1.827 1.00 0.00 C ATOM 485 CG LYS A 54 14.991 -3.341 -3.190 1.00 0.00 C ATOM 486 CD LYS A 54 15.727 -2.360 -4.115 1.00 0.00 C ATOM 487 CE LYS A 54 14.804 -1.225 -4.589 1.00 0.00 C ATOM 488 NZ LYS A 54 15.491 -0.337 -5.565 1.00 0.00 N ATOM 0 H LYS A 54 11.902 -3.228 -1.627 1.00 0.00 H new ATOM 0 HA LYS A 54 14.360 -4.596 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.045 -1.813 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.533 -2.434 -1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 54 15.618 -4.217 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.083 -3.686 -3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.584 -1.937 -3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.117 -2.897 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.910 -1.648 -5.047 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.475 -0.639 -3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.841 0.418 -5.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.330 0.085 -5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.782 -0.893 -6.394 1.00 0.00 H new ATOM 502 N GLN A 55 12.330 -2.972 0.955 1.00 0.00 N ATOM 503 CA GLN A 55 11.996 -2.402 2.273 1.00 0.00 C ATOM 504 C GLN A 55 10.713 -2.987 2.905 1.00 0.00 C ATOM 505 O GLN A 55 10.750 -3.438 4.053 1.00 0.00 O ATOM 506 CB GLN A 55 11.862 -0.873 2.125 1.00 0.00 C ATOM 507 CG GLN A 55 11.788 -0.160 3.484 1.00 0.00 C ATOM 508 CD GLN A 55 11.466 1.322 3.320 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.335 2.171 3.166 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.201 1.678 3.338 1.00 0.00 N ATOM 0 H GLN A 55 11.515 -3.300 0.437 1.00 0.00 H new ATOM 0 HA GLN A 55 12.805 -2.667 2.954 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.712 -0.489 1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.967 -0.643 1.547 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.026 -0.633 4.103 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.738 -0.272 4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.475 0.973 3.466 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.946 2.659 3.224 1.00 0.00 H new ATOM 519 N CYS A 56 9.593 -2.989 2.172 1.00 0.00 N ATOM 520 CA CYS A 56 8.241 -3.272 2.685 1.00 0.00 C ATOM 521 C CYS A 56 7.697 -4.661 2.262 1.00 0.00 C ATOM 522 O CYS A 56 6.592 -5.055 2.656 1.00 0.00 O ATOM 523 CB CYS A 56 7.309 -2.128 2.242 1.00 0.00 C ATOM 524 SG CYS A 56 7.898 -0.525 2.867 1.00 0.00 S ATOM 0 H CYS A 56 9.600 -2.787 1.172 1.00 0.00 H new ATOM 0 HA CYS A 56 8.287 -3.318 3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.255 -2.100 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.299 -2.315 2.607 1.00 0.00 H new ATOM 0 HG CYS A 56 7.929 0.336 1.893 1.00 0.00 H new ATOM 529 N ARG A 57 8.465 -5.397 1.449 1.00 0.00 N ATOM 530 CA ARG A 57 8.139 -6.714 0.867 1.00 0.00 C ATOM 531 C ARG A 57 9.388 -7.571 0.570 1.00 0.00 C ATOM 532 O ARG A 57 9.327 -8.496 -0.241 1.00 0.00 O ATOM 533 CB ARG A 57 7.283 -6.475 -0.399 1.00 0.00 C ATOM 534 CG ARG A 57 6.258 -7.584 -0.712 1.00 0.00 C ATOM 535 CD ARG A 57 5.310 -7.919 0.454 1.00 0.00 C ATOM 536 NE ARG A 57 4.750 -6.706 1.086 1.00 0.00 N ATOM 537 CZ ARG A 57 3.634 -6.079 0.773 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.825 -6.502 -0.154 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.294 -4.988 1.389 1.00 0.00 N ATOM 0 H ARG A 57 9.388 -5.073 1.160 1.00 0.00 H new ATOM 0 HA ARG A 57 7.575 -7.295 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.751 -5.531 -0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.949 -6.365 -1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.663 -7.280 -1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.795 -8.488 -0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.496 -8.545 0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.849 -8.500 1.202 1.00 0.00 H new ATOM 0 HE ARG A 57 5.290 -6.308 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.044 -7.352 -0.673 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.972 -5.983 -0.362 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.893 -4.609 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.428 -4.510 1.139 1.00 0.00 H new ATOM 553 N SER A 58 10.522 -7.240 1.202 1.00 0.00 N ATOM 554 CA SER A 58 11.837 -7.903 1.077 1.00 0.00 C ATOM 555 C SER A 58 11.789 -9.431 1.222 1.00 0.00 C ATOM 556 O SER A 58 11.170 -9.928 2.194 1.00 0.00 O ATOM 557 CB SER A 58 12.812 -7.330 2.109 1.00 0.00 C ATOM 558 OG SER A 58 12.880 -5.918 1.974 1.00 0.00 O ATOM 559 OXT SER A 58 12.402 -10.126 0.383 1.00 0.00 O ATOM 0 H SER A 58 10.553 -6.456 1.854 1.00 0.00 H new ATOM 0 HA SER A 58 12.175 -7.698 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.487 -7.593 3.116 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.801 -7.766 1.970 1.00 0.00 H new ATOM 0 HG SER A 58 13.504 -5.556 2.637 1.00 0.00 H new