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 103:sc= 3.25 USER MOD Set 1.2: A 46 CYS SG : rot 37:sc= 1.63 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.85 K(o=9.1,f=-0.82!) USER MOD Set 1.4: A 55 GLN : amide:sc= 0.85 K(o=9.1,f=6.9) USER MOD Set 1.5: A 56 CYS SG : rot 134:sc= 1.51 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.66 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.679 K(o=2.8,f=1.5) USER MOD Set 2.3: A 27 CYS SG : rot 92:sc= 1.08 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -1.21 K(o=2.8,f=2.2) USER MOD Set 2.5: A 37 CYS SG : rot 104:sc= 0.611 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00945 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.369 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.455 X(o=0.45,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+ 175:sc= 1.9 (180deg=1.79) USER MOD Single : A 48 GLN : amide:sc= 0.9 K(o=0.9,f=-0.071) 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=0.000323 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.192 -0.199 -6.344 1.00 0.00 N ATOM 2 CA GLN A 22 -6.108 -1.119 -5.916 1.00 0.00 C ATOM 3 C GLN A 22 -6.350 -1.548 -4.470 1.00 0.00 C ATOM 4 O GLN A 22 -6.521 -0.691 -3.610 1.00 0.00 O ATOM 5 CB GLN A 22 -4.705 -0.485 -6.036 1.00 0.00 C ATOM 6 CG GLN A 22 -4.256 -0.255 -7.490 1.00 0.00 C ATOM 7 CD GLN A 22 -2.826 0.279 -7.601 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.092 0.440 -6.634 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.365 0.580 -8.794 1.00 0.00 N ATOM 0 HA GLN A 22 -6.131 -1.980 -6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.700 0.468 -5.508 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.980 -1.129 -5.538 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.330 -1.193 -8.039 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.938 0.449 -7.967 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.956 0.455 -9.616 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.416 0.939 -8.898 1.00 0.00 H new ATOM 20 N THR A 23 -6.389 -2.857 -4.192 1.00 0.00 N ATOM 21 CA THR A 23 -6.728 -3.432 -2.872 1.00 0.00 C ATOM 22 C THR A 23 -5.924 -2.827 -1.717 1.00 0.00 C ATOM 23 O THR A 23 -4.713 -2.638 -1.834 1.00 0.00 O ATOM 24 CB THR A 23 -6.542 -4.960 -2.899 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.167 -5.484 -4.053 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.179 -5.666 -1.700 1.00 0.00 C ATOM 0 H THR A 23 -6.181 -3.569 -4.893 1.00 0.00 H new ATOM 0 HA THR A 23 -7.773 -3.183 -2.686 1.00 0.00 H new ATOM 0 HB THR A 23 -5.466 -5.136 -2.882 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.050 -6.457 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.012 -6.740 -1.780 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.729 -5.296 -0.779 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.250 -5.465 -1.687 1.00 0.00 H new ATOM 34 N CYS A 24 -6.594 -2.538 -0.597 1.00 0.00 N ATOM 35 CA CYS A 24 -6.006 -1.974 0.621 1.00 0.00 C ATOM 36 C CYS A 24 -4.883 -2.838 1.235 1.00 0.00 C ATOM 37 O CYS A 24 -4.929 -4.070 1.183 1.00 0.00 O ATOM 38 CB CYS A 24 -7.145 -1.812 1.631 1.00 0.00 C ATOM 39 SG CYS A 24 -6.623 -0.727 2.984 1.00 0.00 S ATOM 0 H CYS A 24 -7.598 -2.697 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.533 -1.026 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.023 -1.395 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.434 -2.786 2.026 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.920 0.256 2.505 1.00 0.00 H new ATOM 44 N TYR A 25 -3.931 -2.190 1.914 1.00 0.00 N ATOM 45 CA TYR A 25 -2.968 -2.849 2.814 1.00 0.00 C ATOM 46 C TYR A 25 -3.602 -3.476 4.076 1.00 0.00 C ATOM 47 O TYR A 25 -2.959 -4.286 4.747 1.00 0.00 O ATOM 48 CB TYR A 25 -1.860 -1.860 3.216 1.00 0.00 C ATOM 49 CG TYR A 25 -2.166 -0.954 4.405 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.269 -0.081 4.377 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.358 -1.011 5.559 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.567 0.722 5.491 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.638 -0.186 6.668 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.749 0.686 6.634 1.00 0.00 C ATOM 55 OH TYR A 25 -3.049 1.485 7.695 1.00 0.00 O ATOM 0 H TYR A 25 -3.803 -1.180 1.856 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.550 -3.680 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.958 -2.429 3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.633 -1.231 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.890 -0.028 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.519 -1.691 5.594 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.430 1.371 5.469 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.004 -0.221 7.542 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.391 1.344 8.407 1.00 0.00 H new ATOM 65 N ASN A 26 -4.848 -3.108 4.407 1.00 0.00 N ATOM 66 CA ASN A 26 -5.507 -3.422 5.679 1.00 0.00 C ATOM 67 C ASN A 26 -6.957 -3.916 5.501 1.00 0.00 C ATOM 68 O ASN A 26 -7.341 -4.932 6.082 1.00 0.00 O ATOM 69 CB ASN A 26 -5.459 -2.143 6.537 1.00 0.00 C ATOM 70 CG ASN A 26 -6.243 -2.272 7.834 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.757 -2.781 8.833 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.480 -1.823 7.863 1.00 0.00 N ATOM 0 H ASN A 26 -5.441 -2.568 3.777 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.984 -4.246 6.164 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.421 -1.905 6.768 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.856 -1.309 5.959 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.031 -1.900 8.718 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.888 -1.398 7.030 1.00 0.00 H new ATOM 79 N CYS A 27 -7.755 -3.201 4.705 1.00 0.00 N ATOM 80 CA CYS A 27 -9.207 -3.372 4.614 1.00 0.00 C ATOM 81 C CYS A 27 -9.653 -4.529 3.688 1.00 0.00 C ATOM 82 O CYS A 27 -10.837 -4.876 3.664 1.00 0.00 O ATOM 83 CB CYS A 27 -9.808 -2.029 4.159 1.00 0.00 C ATOM 84 SG CYS A 27 -9.263 -0.669 5.241 1.00 0.00 S ATOM 0 H CYS A 27 -7.400 -2.468 4.090 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.577 -3.657 5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.509 -1.823 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.896 -2.092 4.168 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.190 -0.125 4.747 1.00 0.00 H new ATOM 89 N GLY A 28 -8.729 -5.120 2.917 1.00 0.00 N ATOM 90 CA GLY A 28 -8.997 -6.231 1.988 1.00 0.00 C ATOM 91 C GLY A 28 -10.043 -5.920 0.904 1.00 0.00 C ATOM 92 O GLY A 28 -10.810 -6.805 0.518 1.00 0.00 O ATOM 0 H GLY A 28 -7.750 -4.833 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.063 -6.515 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.333 -7.094 2.562 1.00 0.00 H new ATOM 96 N LYS A 29 -10.100 -4.665 0.433 1.00 0.00 N ATOM 97 CA LYS A 29 -11.168 -4.128 -0.431 1.00 0.00 C ATOM 98 C LYS A 29 -10.582 -3.496 -1.713 1.00 0.00 C ATOM 99 O LYS A 29 -9.851 -2.509 -1.593 1.00 0.00 O ATOM 100 CB LYS A 29 -11.988 -3.124 0.406 1.00 0.00 C ATOM 101 CG LYS A 29 -13.330 -2.723 -0.233 1.00 0.00 C ATOM 102 CD LYS A 29 -14.535 -3.496 0.329 1.00 0.00 C ATOM 103 CE LYS A 29 -14.433 -5.015 0.130 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.615 -5.718 0.692 1.00 0.00 N ATOM 0 H LYS A 29 -9.383 -3.972 0.648 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.825 -4.927 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.180 -3.557 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.391 -2.226 0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.491 -1.656 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.274 -2.887 -1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.630 -3.282 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.445 -3.135 -0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.347 -5.239 -0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.526 -5.386 0.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.514 -6.742 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.682 -5.524 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.477 -5.381 0.218 1.00 0.00 H new ATOM 118 N PRO A 30 -10.861 -4.037 -2.923 1.00 0.00 N ATOM 119 CA PRO A 30 -10.300 -3.576 -4.206 1.00 0.00 C ATOM 120 C PRO A 30 -10.418 -2.078 -4.524 1.00 0.00 C ATOM 121 O PRO A 30 -9.519 -1.514 -5.151 1.00 0.00 O ATOM 122 CB PRO A 30 -11.009 -4.404 -5.283 1.00 0.00 C ATOM 123 CG PRO A 30 -11.313 -5.714 -4.569 1.00 0.00 C ATOM 124 CD PRO A 30 -11.628 -5.260 -3.147 1.00 0.00 C ATOM 0 HA PRO A 30 -9.220 -3.719 -4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.918 -3.916 -5.633 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.374 -4.559 -6.155 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.156 -6.236 -5.023 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.463 -6.396 -4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.696 -5.076 -3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.353 -6.028 -2.424 1.00 0.00 H new ATOM 132 N GLY A 31 -11.491 -1.416 -4.075 1.00 0.00 N ATOM 133 CA GLY A 31 -11.803 -0.002 -4.356 1.00 0.00 C ATOM 134 C GLY A 31 -10.979 1.028 -3.568 1.00 0.00 C ATOM 135 O GLY A 31 -11.441 2.150 -3.339 1.00 0.00 O ATOM 0 H GLY A 31 -12.193 -1.862 -3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.656 0.179 -5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.859 0.167 -4.147 1.00 0.00 H new ATOM 139 N HIS A 32 -9.780 0.656 -3.112 1.00 0.00 N ATOM 140 CA HIS A 32 -8.863 1.538 -2.394 1.00 0.00 C ATOM 141 C HIS A 32 -7.903 2.309 -3.314 1.00 0.00 C ATOM 142 O HIS A 32 -7.690 1.974 -4.484 1.00 0.00 O ATOM 143 CB HIS A 32 -8.127 0.737 -1.309 1.00 0.00 C ATOM 144 CG HIS A 32 -8.868 0.745 -0.003 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.057 0.112 0.268 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.481 1.381 1.141 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.377 0.357 1.550 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.429 1.113 2.137 1.00 0.00 N ATOM 0 H HIS A 32 -9.414 -0.288 -3.236 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.457 2.316 -1.915 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.995 -0.292 -1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.131 1.155 -1.163 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.602 -0.446 -0.389 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.595 1.987 1.258 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.269 -0.002 2.041 1.00 0.00 H new ATOM 156 N LEU A 33 -7.345 3.381 -2.747 1.00 0.00 N ATOM 157 CA LEU A 33 -6.479 4.391 -3.354 1.00 0.00 C ATOM 158 C LEU A 33 -5.542 4.956 -2.269 1.00 0.00 C ATOM 159 O LEU A 33 -5.791 4.773 -1.073 1.00 0.00 O ATOM 160 CB LEU A 33 -7.351 5.543 -3.914 1.00 0.00 C ATOM 161 CG LEU A 33 -8.257 5.205 -5.113 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.132 6.413 -5.449 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.448 4.846 -6.362 1.00 0.00 C ATOM 0 H LEU A 33 -7.504 3.581 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.897 3.945 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.981 5.917 -3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.690 6.359 -4.206 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.862 4.344 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.773 6.173 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.750 6.666 -4.587 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.498 7.263 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.128 4.615 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.816 5.689 -6.641 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.823 3.978 -6.154 1.00 0.00 H new ATOM 175 N SER A 34 -4.538 5.734 -2.676 1.00 0.00 N ATOM 176 CA SER A 34 -3.664 6.537 -1.796 1.00 0.00 C ATOM 177 C SER A 34 -4.394 7.571 -0.912 1.00 0.00 C ATOM 178 O SER A 34 -3.796 8.117 0.018 1.00 0.00 O ATOM 179 CB SER A 34 -2.616 7.253 -2.657 1.00 0.00 C ATOM 180 OG SER A 34 -3.248 8.010 -3.680 1.00 0.00 O ATOM 0 H SER A 34 -4.296 5.831 -3.662 1.00 0.00 H new ATOM 0 HA SER A 34 -3.210 5.831 -1.100 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.010 7.909 -2.032 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.940 6.522 -3.101 1.00 0.00 H new ATOM 0 HG SER A 34 -2.567 8.463 -4.220 1.00 0.00 H new ATOM 186 N SER A 35 -5.680 7.826 -1.178 1.00 0.00 N ATOM 187 CA SER A 35 -6.582 8.689 -0.397 1.00 0.00 C ATOM 188 C SER A 35 -7.654 7.916 0.394 1.00 0.00 C ATOM 189 O SER A 35 -8.325 8.502 1.247 1.00 0.00 O ATOM 190 CB SER A 35 -7.267 9.676 -1.350 1.00 0.00 C ATOM 191 OG SER A 35 -7.964 8.972 -2.371 1.00 0.00 O ATOM 0 H SER A 35 -6.147 7.415 -1.986 1.00 0.00 H new ATOM 0 HA SER A 35 -5.968 9.204 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.961 10.306 -0.794 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.524 10.337 -1.796 1.00 0.00 H new ATOM 0 HG SER A 35 -8.398 9.613 -2.972 1.00 0.00 H new ATOM 197 N GLN A 36 -7.816 6.608 0.147 1.00 0.00 N ATOM 198 CA GLN A 36 -8.784 5.744 0.842 1.00 0.00 C ATOM 199 C GLN A 36 -8.188 5.166 2.146 1.00 0.00 C ATOM 200 O GLN A 36 -8.871 5.128 3.171 1.00 0.00 O ATOM 201 CB GLN A 36 -9.222 4.622 -0.118 1.00 0.00 C ATOM 202 CG GLN A 36 -10.584 3.998 0.237 1.00 0.00 C ATOM 203 CD GLN A 36 -11.750 4.791 -0.351 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.239 5.751 0.229 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.235 4.433 -1.524 1.00 0.00 N ATOM 0 H GLN A 36 -7.268 6.111 -0.555 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.654 6.335 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.269 5.021 -1.131 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.463 3.840 -0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.620 2.973 -0.133 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.689 3.950 1.321 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.837 3.635 -2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.008 4.954 -1.937 1.00 0.00 H new ATOM 214 N CYS A 37 -6.897 4.801 2.108 1.00 0.00 N ATOM 215 CA CYS A 37 -6.034 4.461 3.246 1.00 0.00 C ATOM 216 C CYS A 37 -4.599 4.989 3.021 1.00 0.00 C ATOM 217 O CYS A 37 -4.278 5.512 1.950 1.00 0.00 O ATOM 218 CB CYS A 37 -6.019 2.935 3.476 1.00 0.00 C ATOM 219 SG CYS A 37 -7.354 2.421 4.591 1.00 0.00 S ATOM 0 H CYS A 37 -6.397 4.731 1.222 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.439 4.941 4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.122 2.420 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.058 2.638 3.896 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.310 1.874 3.900 1.00 0.00 H new ATOM 224 N ARG A 38 -3.723 4.817 4.025 1.00 0.00 N ATOM 225 CA ARG A 38 -2.298 5.196 3.972 1.00 0.00 C ATOM 226 C ARG A 38 -1.556 4.615 2.758 1.00 0.00 C ATOM 227 O ARG A 38 -0.703 5.305 2.200 1.00 0.00 O ATOM 228 CB ARG A 38 -1.574 4.799 5.275 1.00 0.00 C ATOM 229 CG ARG A 38 -1.867 5.674 6.511 1.00 0.00 C ATOM 230 CD ARG A 38 -2.913 5.116 7.492 1.00 0.00 C ATOM 231 NE ARG A 38 -4.297 5.504 7.149 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.332 4.712 6.934 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.242 3.417 6.930 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.501 5.218 6.668 1.00 0.00 N ATOM 0 H ARG A 38 -3.991 4.401 4.917 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.281 6.280 3.862 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.839 3.769 5.514 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.500 4.817 5.089 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.934 5.829 7.053 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.203 6.653 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.841 4.029 7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.683 5.467 8.498 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.475 6.505 7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.342 2.968 7.098 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.072 2.849 6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.621 6.230 6.625 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.297 4.603 6.503 1.00 0.00 H new ATOM 248 N ALA A 39 -1.895 3.397 2.323 1.00 0.00 N ATOM 249 CA ALA A 39 -1.408 2.788 1.079 1.00 0.00 C ATOM 250 C ALA A 39 -2.311 1.626 0.593 1.00 0.00 C ATOM 251 O ALA A 39 -3.024 1.020 1.399 1.00 0.00 O ATOM 252 CB ALA A 39 0.011 2.253 1.327 1.00 0.00 C ATOM 0 H ALA A 39 -2.532 2.791 2.839 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.418 3.552 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.392 1.796 0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.664 3.075 1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.015 1.508 2.122 1.00 0.00 H new ATOM 258 N PRO A 40 -2.240 1.245 -0.698 1.00 0.00 N ATOM 259 CA PRO A 40 -2.674 -0.075 -1.162 1.00 0.00 C ATOM 260 C PRO A 40 -1.697 -1.180 -0.705 1.00 0.00 C ATOM 261 O PRO A 40 -0.608 -0.901 -0.200 1.00 0.00 O ATOM 262 CB PRO A 40 -2.733 0.055 -2.689 1.00 0.00 C ATOM 263 CG PRO A 40 -1.616 1.051 -2.996 1.00 0.00 C ATOM 264 CD PRO A 40 -1.642 1.997 -1.797 1.00 0.00 C ATOM 0 HA PRO A 40 -3.639 -0.368 -0.747 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.566 -0.903 -3.182 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.703 0.421 -3.025 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.651 0.554 -3.094 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.798 1.582 -3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.636 2.328 -1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.224 2.891 -2.019 1.00 0.00 H new ATOM 272 N LYS A 41 -2.061 -2.449 -0.938 1.00 0.00 N ATOM 273 CA LYS A 41 -1.325 -3.681 -0.566 1.00 0.00 C ATOM 274 C LYS A 41 0.124 -3.767 -1.075 1.00 0.00 C ATOM 275 O LYS A 41 0.911 -4.571 -0.573 1.00 0.00 O ATOM 276 CB LYS A 41 -2.175 -4.888 -1.015 1.00 0.00 C ATOM 277 CG LYS A 41 -1.813 -6.201 -0.306 1.00 0.00 C ATOM 278 CD LYS A 41 -2.804 -7.312 -0.684 1.00 0.00 C ATOM 279 CE LYS A 41 -2.547 -8.623 0.076 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.280 -9.285 -0.336 1.00 0.00 N ATOM 0 H LYS A 41 -2.933 -2.664 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.194 -3.672 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.227 -4.667 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.058 -5.023 -2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.801 -6.501 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.821 -6.051 0.774 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.819 -6.972 -0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.740 -7.500 -1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.514 -8.418 1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.380 -9.305 -0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.155 -10.164 0.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.319 -9.507 -1.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.479 -8.647 -0.152 1.00 0.00 H new ATOM 294 N VAL A 42 0.502 -2.902 -2.015 1.00 0.00 N ATOM 295 CA VAL A 42 1.888 -2.632 -2.437 1.00 0.00 C ATOM 296 C VAL A 42 2.804 -2.254 -1.256 1.00 0.00 C ATOM 297 O VAL A 42 3.977 -2.624 -1.255 1.00 0.00 O ATOM 298 CB VAL A 42 1.890 -1.499 -3.490 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.289 -1.185 -4.024 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.008 -1.846 -4.700 1.00 0.00 C ATOM 0 H VAL A 42 -0.176 -2.341 -2.531 1.00 0.00 H new ATOM 0 HA VAL A 42 2.287 -3.551 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 42 1.498 -0.629 -2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.226 -0.382 -4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.931 -0.873 -3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.707 -2.075 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.035 -1.026 -5.417 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.381 -2.754 -5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.018 -2.004 -4.369 1.00 0.00 H new ATOM 310 N CYS A 43 2.278 -1.546 -0.250 1.00 0.00 N ATOM 311 CA CYS A 43 3.033 -0.940 0.851 1.00 0.00 C ATOM 312 C CYS A 43 2.183 -0.888 2.147 1.00 0.00 C ATOM 313 O CYS A 43 1.301 -1.720 2.369 1.00 0.00 O ATOM 314 CB CYS A 43 3.497 0.440 0.342 1.00 0.00 C ATOM 315 SG CYS A 43 4.757 1.167 1.424 1.00 0.00 S ATOM 0 H CYS A 43 1.275 -1.373 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 43 3.906 -1.530 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.898 0.340 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.640 1.111 0.279 1.00 0.00 H new ATOM 0 HG CYS A 43 5.929 1.033 0.877 1.00 0.00 H new ATOM 320 N PHE A 44 2.474 0.079 3.016 1.00 0.00 N ATOM 321 CA PHE A 44 1.698 0.458 4.199 1.00 0.00 C ATOM 322 C PHE A 44 1.636 1.987 4.413 1.00 0.00 C ATOM 323 O PHE A 44 0.708 2.461 5.071 1.00 0.00 O ATOM 324 CB PHE A 44 2.271 -0.241 5.442 1.00 0.00 C ATOM 325 CG PHE A 44 3.550 0.376 5.982 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.794 0.079 5.391 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.491 1.280 7.063 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.967 0.687 5.875 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.664 1.887 7.544 1.00 0.00 C ATOM 330 CZ PHE A 44 5.903 1.592 6.949 1.00 0.00 C ATOM 0 H PHE A 44 3.309 0.655 2.907 1.00 0.00 H new ATOM 0 HA PHE A 44 0.672 0.130 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.517 -0.229 6.229 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.462 -1.286 5.199 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.847 -0.616 4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.541 1.507 7.523 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.919 0.458 5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.613 2.580 8.371 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.804 2.060 7.316 1.00 0.00 H new ATOM 340 N LYS A 45 2.587 2.762 3.858 1.00 0.00 N ATOM 341 CA LYS A 45 2.652 4.232 4.002 1.00 0.00 C ATOM 342 C LYS A 45 3.429 4.940 2.883 1.00 0.00 C ATOM 343 O LYS A 45 2.889 5.858 2.264 1.00 0.00 O ATOM 344 CB LYS A 45 3.271 4.554 5.380 1.00 0.00 C ATOM 345 CG LYS A 45 3.228 6.050 5.726 1.00 0.00 C ATOM 346 CD LYS A 45 3.832 6.299 7.115 1.00 0.00 C ATOM 347 CE LYS A 45 3.766 7.790 7.464 1.00 0.00 C ATOM 348 NZ LYS A 45 4.365 8.069 8.795 1.00 0.00 N ATOM 0 H LYS A 45 3.343 2.381 3.289 1.00 0.00 H new ATOM 0 HA LYS A 45 1.634 4.615 3.924 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.740 3.994 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.306 4.213 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.779 6.618 4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.198 6.405 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.292 5.719 7.863 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.868 5.959 7.135 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.290 8.366 6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.727 8.120 7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.303 9.087 8.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.849 7.539 9.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.363 7.777 8.795 1.00 0.00 H new ATOM 362 N CYS A 46 4.676 4.538 2.623 1.00 0.00 N ATOM 363 CA CYS A 46 5.607 5.228 1.723 1.00 0.00 C ATOM 364 C CYS A 46 5.307 5.054 0.217 1.00 0.00 C ATOM 365 O CYS A 46 5.521 5.998 -0.548 1.00 0.00 O ATOM 366 CB CYS A 46 7.053 4.845 2.101 1.00 0.00 C ATOM 367 SG CYS A 46 7.218 3.142 2.712 1.00 0.00 S ATOM 0 H CYS A 46 5.078 3.700 3.044 1.00 0.00 H new ATOM 0 HA CYS A 46 5.467 6.299 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.694 4.973 1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.414 5.533 2.865 1.00 0.00 H new ATOM 0 HG CYS A 46 6.409 2.365 2.055 1.00 0.00 H new ATOM 372 N LYS A 47 4.743 3.906 -0.197 1.00 0.00 N ATOM 373 CA LYS A 47 4.106 3.608 -1.508 1.00 0.00 C ATOM 374 C LYS A 47 4.809 4.100 -2.799 1.00 0.00 C ATOM 375 O LYS A 47 4.152 4.288 -3.825 1.00 0.00 O ATOM 376 CB LYS A 47 2.603 3.968 -1.432 1.00 0.00 C ATOM 377 CG LYS A 47 2.319 5.466 -1.230 1.00 0.00 C ATOM 378 CD LYS A 47 0.816 5.752 -1.093 1.00 0.00 C ATOM 379 CE LYS A 47 0.575 7.170 -0.555 1.00 0.00 C ATOM 380 NZ LYS A 47 0.845 7.264 0.904 1.00 0.00 N ATOM 0 H LYS A 47 4.714 3.093 0.419 1.00 0.00 H new ATOM 0 HA LYS A 47 4.234 2.535 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.116 3.639 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.149 3.411 -0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.838 5.817 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.720 6.028 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.330 5.639 -2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.362 5.022 -0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.214 7.874 -1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.456 7.463 -0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.753 8.253 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.162 6.676 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.810 6.929 1.101 1.00 0.00 H new ATOM 394 N GLN A 48 6.133 4.289 -2.782 1.00 0.00 N ATOM 395 CA GLN A 48 6.921 4.709 -3.956 1.00 0.00 C ATOM 396 C GLN A 48 6.977 3.612 -5.055 1.00 0.00 C ATOM 397 O GLN A 48 6.922 2.428 -4.707 1.00 0.00 O ATOM 398 CB GLN A 48 8.343 5.118 -3.522 1.00 0.00 C ATOM 399 CG GLN A 48 8.391 6.272 -2.508 1.00 0.00 C ATOM 400 CD GLN A 48 7.683 7.532 -3.007 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.144 8.226 -3.904 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.532 7.868 -2.465 1.00 0.00 N ATOM 0 H GLN A 48 6.699 4.154 -1.944 1.00 0.00 H new ATOM 0 HA GLN A 48 6.418 5.570 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.841 4.250 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.911 5.404 -4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.931 5.948 -1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.431 6.510 -2.285 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.135 7.300 -1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.036 8.697 -2.793 1.00 0.00 H new ATOM 411 N PRO A 49 7.136 3.963 -6.354 1.00 0.00 N ATOM 412 CA PRO A 49 6.954 3.066 -7.512 1.00 0.00 C ATOM 413 C PRO A 49 7.695 1.713 -7.563 1.00 0.00 C ATOM 414 O PRO A 49 7.280 0.841 -8.329 1.00 0.00 O ATOM 415 CB PRO A 49 7.336 3.899 -8.740 1.00 0.00 C ATOM 416 CG PRO A 49 6.974 5.318 -8.325 1.00 0.00 C ATOM 417 CD PRO A 49 7.314 5.333 -6.839 1.00 0.00 C ATOM 0 HA PRO A 49 5.918 2.732 -7.451 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.396 3.807 -8.975 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.784 3.586 -9.626 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.549 6.060 -8.879 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.920 5.534 -8.501 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.338 5.670 -6.680 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.664 6.022 -6.300 1.00 0.00 H new ATOM 425 N GLY A 50 8.772 1.513 -6.792 1.00 0.00 N ATOM 426 CA GLY A 50 9.542 0.252 -6.784 1.00 0.00 C ATOM 427 C GLY A 50 10.291 -0.081 -5.484 1.00 0.00 C ATOM 428 O GLY A 50 10.964 -1.110 -5.413 1.00 0.00 O ATOM 0 H GLY A 50 9.138 2.219 -6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.858 -0.568 -7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.267 0.289 -7.597 1.00 0.00 H new ATOM 432 N HIS A 51 10.182 0.759 -4.448 1.00 0.00 N ATOM 433 CA HIS A 51 10.880 0.588 -3.161 1.00 0.00 C ATOM 434 C HIS A 51 10.468 -0.682 -2.382 1.00 0.00 C ATOM 435 O HIS A 51 11.238 -1.215 -1.582 1.00 0.00 O ATOM 436 CB HIS A 51 10.617 1.834 -2.296 1.00 0.00 C ATOM 437 CG HIS A 51 9.283 1.797 -1.580 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.028 1.750 -2.152 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.118 1.564 -0.242 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.138 1.476 -1.186 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.756 1.360 -0.001 1.00 0.00 N ATOM 0 H HIS A 51 9.596 1.593 -4.478 1.00 0.00 H new ATOM 0 HA HIS A 51 11.940 0.467 -3.385 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.414 1.931 -1.559 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.658 2.721 -2.928 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.814 1.898 -3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.903 1.542 0.499 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.075 1.365 -1.341 1.00 0.00 H new ATOM 449 N PHE A 52 9.228 -1.141 -2.577 1.00 0.00 N ATOM 450 CA PHE A 52 8.561 -2.114 -1.710 1.00 0.00 C ATOM 451 C PHE A 52 9.259 -3.478 -1.690 1.00 0.00 C ATOM 452 O PHE A 52 9.447 -4.041 -0.612 1.00 0.00 O ATOM 453 CB PHE A 52 7.082 -2.224 -2.114 1.00 0.00 C ATOM 454 CG PHE A 52 6.809 -2.323 -3.606 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.808 -3.574 -4.252 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.553 -1.154 -4.352 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.566 -3.654 -5.636 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.301 -1.238 -5.732 1.00 0.00 C ATOM 459 CZ PHE A 52 6.315 -2.485 -6.376 1.00 0.00 C ATOM 0 H PHE A 52 8.648 -0.839 -3.360 1.00 0.00 H new ATOM 0 HA PHE A 52 8.623 -1.752 -0.684 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.656 -3.101 -1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.553 -1.355 -1.724 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.993 -4.474 -3.684 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.551 -0.192 -3.862 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.573 -4.614 -6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.096 -0.341 -6.298 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.133 -2.547 -7.439 1.00 0.00 H new ATOM 469 N SER A 53 9.737 -3.962 -2.839 1.00 0.00 N ATOM 470 CA SER A 53 10.462 -5.237 -2.989 1.00 0.00 C ATOM 471 C SER A 53 11.800 -5.317 -2.229 1.00 0.00 C ATOM 472 O SER A 53 12.411 -6.388 -2.177 1.00 0.00 O ATOM 473 CB SER A 53 10.718 -5.514 -4.477 1.00 0.00 C ATOM 474 OG SER A 53 9.499 -5.513 -5.203 1.00 0.00 O ATOM 0 H SER A 53 9.629 -3.465 -3.723 1.00 0.00 H new ATOM 0 HA SER A 53 9.814 -5.991 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.390 -4.757 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.215 -6.477 -4.593 1.00 0.00 H new ATOM 0 HG SER A 53 9.682 -5.689 -6.149 1.00 0.00 H new ATOM 480 N LYS A 54 12.257 -4.203 -1.638 1.00 0.00 N ATOM 481 CA LYS A 54 13.501 -4.080 -0.857 1.00 0.00 C ATOM 482 C LYS A 54 13.325 -3.318 0.472 1.00 0.00 C ATOM 483 O LYS A 54 14.321 -2.903 1.069 1.00 0.00 O ATOM 484 CB LYS A 54 14.610 -3.480 -1.747 1.00 0.00 C ATOM 485 CG LYS A 54 14.277 -2.072 -2.281 1.00 0.00 C ATOM 486 CD LYS A 54 15.480 -1.376 -2.931 1.00 0.00 C ATOM 487 CE LYS A 54 16.482 -0.900 -1.868 1.00 0.00 C ATOM 488 NZ LYS A 54 17.630 -0.179 -2.479 1.00 0.00 N ATOM 0 H LYS A 54 11.747 -3.321 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 54 13.801 -5.082 -0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.537 -3.433 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.788 -4.147 -2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.471 -2.148 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.908 -1.456 -1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.973 -2.062 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.138 -0.525 -3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.976 -0.245 -1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.849 -1.757 -1.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 18.285 0.127 -1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 18.127 -0.812 -3.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.282 0.653 -2.996 1.00 0.00 H new ATOM 502 N GLN A 55 12.085 -3.128 0.942 1.00 0.00 N ATOM 503 CA GLN A 55 11.801 -2.473 2.229 1.00 0.00 C ATOM 504 C GLN A 55 10.526 -2.986 2.929 1.00 0.00 C ATOM 505 O GLN A 55 10.570 -3.271 4.129 1.00 0.00 O ATOM 506 CB GLN A 55 11.705 -0.951 2.005 1.00 0.00 C ATOM 507 CG GLN A 55 11.742 -0.177 3.332 1.00 0.00 C ATOM 508 CD GLN A 55 11.437 1.305 3.134 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.305 2.126 2.869 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.187 1.692 3.254 1.00 0.00 N ATOM 0 H GLN A 55 11.248 -3.424 0.440 1.00 0.00 H new ATOM 0 HA GLN A 55 12.624 -2.721 2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.529 -0.624 1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.782 -0.719 1.474 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.018 -0.608 4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.725 -0.288 3.790 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.461 1.010 3.475 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.943 2.674 3.126 1.00 0.00 H new ATOM 519 N CYS A 56 9.412 -3.121 2.198 1.00 0.00 N ATOM 520 CA CYS A 56 8.067 -3.289 2.773 1.00 0.00 C ATOM 521 C CYS A 56 7.428 -4.659 2.460 1.00 0.00 C ATOM 522 O CYS A 56 6.571 -5.126 3.216 1.00 0.00 O ATOM 523 CB CYS A 56 7.179 -2.133 2.276 1.00 0.00 C ATOM 524 SG CYS A 56 7.862 -0.528 2.783 1.00 0.00 S ATOM 0 H CYS A 56 9.417 -3.117 1.178 1.00 0.00 H new ATOM 0 HA CYS A 56 8.158 -3.262 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.099 -2.172 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.171 -2.246 2.675 1.00 0.00 H new ATOM 0 HG CYS A 56 7.847 0.289 1.772 1.00 0.00 H new ATOM 529 N ARG A 57 7.857 -5.312 1.373 1.00 0.00 N ATOM 530 CA ARG A 57 7.377 -6.610 0.849 1.00 0.00 C ATOM 531 C ARG A 57 8.531 -7.622 0.652 1.00 0.00 C ATOM 532 O ARG A 57 8.340 -8.649 -0.002 1.00 0.00 O ATOM 533 CB ARG A 57 6.628 -6.384 -0.486 1.00 0.00 C ATOM 534 CG ARG A 57 5.402 -5.452 -0.472 1.00 0.00 C ATOM 535 CD ARG A 57 4.194 -5.968 0.322 1.00 0.00 C ATOM 536 NE ARG A 57 4.244 -5.510 1.722 1.00 0.00 N ATOM 537 CZ ARG A 57 3.423 -4.686 2.343 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.290 -4.298 1.843 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.759 -4.217 3.509 1.00 0.00 N ATOM 0 H ARG A 57 8.601 -4.926 0.791 1.00 0.00 H new ATOM 0 HA ARG A 57 6.698 -7.038 1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.342 -5.987 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.305 -7.356 -0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.703 -4.489 -0.059 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.090 -5.274 -1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.273 -5.620 -0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 57 4.174 -7.057 0.293 1.00 0.00 H new ATOM 0 HE ARG A 57 5.013 -5.878 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.996 -4.633 0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.693 -3.659 2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.647 -4.488 3.931 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.134 -3.579 4.001 1.00 0.00 H new ATOM 553 N SER A 58 9.720 -7.315 1.191 1.00 0.00 N ATOM 554 CA SER A 58 10.978 -8.087 1.101 1.00 0.00 C ATOM 555 C SER A 58 10.820 -9.594 1.358 1.00 0.00 C ATOM 556 O SER A 58 11.325 -10.391 0.533 1.00 0.00 O ATOM 557 CB SER A 58 12.009 -7.517 2.078 1.00 0.00 C ATOM 558 OG SER A 58 12.171 -6.124 1.855 1.00 0.00 O ATOM 559 OXT SER A 58 10.232 -9.977 2.395 1.00 0.00 O ATOM 0 H SER A 58 9.841 -6.464 1.740 1.00 0.00 H new ATOM 0 HA SER A 58 11.312 -7.984 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.687 -7.694 3.104 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.964 -8.027 1.951 1.00 0.00 H new ATOM 0 HG SER A 58 12.831 -5.766 2.485 1.00 0.00 H new