USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 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 Set 1.1: A 34 SER OG : rot 180:sc= 0.757 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 170:sc= 1.96 (180deg=1.09) USER MOD Single : A 22 GLN :FLIP amide:sc= 0.993 F(o=-0.28,f=0.99) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.454 USER MOD Single : A 26 ASN : amide:sc= 0.66 K(o=0.66,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 1.07 (180deg=1.06) USER MOD Single : A 32 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.5) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.233 X(o=0.23,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 48 GLN : amide:sc= 0.887 K(o=0.89,f=-0.065) 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= 1.27 K(o=1.3,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00621 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.201 -0.161 -6.294 1.00 0.00 N ATOM 2 CA GLN A 22 -6.057 -1.008 -5.877 1.00 0.00 C ATOM 3 C GLN A 22 -6.270 -1.449 -4.430 1.00 0.00 C ATOM 4 O GLN A 22 -6.412 -0.601 -3.555 1.00 0.00 O ATOM 5 CB GLN A 22 -4.691 -0.295 -6.018 1.00 0.00 C ATOM 6 CG GLN A 22 -4.092 -0.267 -7.438 1.00 0.00 C ATOM 7 CD GLN A 22 -4.685 0.795 -8.362 1.00 0.00 C ATOM 8 OE1 GLN A 22 -3.881 1.589 -9.030 1.00 0.00 O flip ATOM 9 NE2 GLN A 22 -5.893 0.933 -8.499 1.00 0.00 N flip ATOM 0 HA GLN A 22 -6.025 -1.870 -6.544 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.801 0.732 -5.670 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.978 -0.782 -5.353 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.017 -0.102 -7.361 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.232 -1.246 -7.896 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.537 0.327 -7.990 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.257 1.654 -9.122 1.00 0.00 H new ATOM 20 N THR A 23 -6.329 -2.759 -4.172 1.00 0.00 N ATOM 21 CA THR A 23 -6.717 -3.351 -2.875 1.00 0.00 C ATOM 22 C THR A 23 -5.930 -2.800 -1.678 1.00 0.00 C ATOM 23 O THR A 23 -4.705 -2.684 -1.738 1.00 0.00 O ATOM 24 CB THR A 23 -6.575 -4.882 -2.927 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.142 -5.364 -4.129 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.299 -5.586 -1.780 1.00 0.00 C ATOM 0 H THR A 23 -6.103 -3.462 -4.875 1.00 0.00 H new ATOM 0 HA THR A 23 -7.758 -3.068 -2.717 1.00 0.00 H new ATOM 0 HB THR A 23 -5.509 -5.095 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.051 -6.339 -4.166 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.163 -6.664 -1.871 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.889 -5.247 -0.829 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.362 -5.350 -1.822 1.00 0.00 H new ATOM 34 N CYS A 24 -6.633 -2.489 -0.584 1.00 0.00 N ATOM 35 CA CYS A 24 -6.069 -1.954 0.658 1.00 0.00 C ATOM 36 C CYS A 24 -4.967 -2.839 1.273 1.00 0.00 C ATOM 37 O CYS A 24 -5.062 -4.070 1.249 1.00 0.00 O ATOM 38 CB CYS A 24 -7.220 -1.807 1.656 1.00 0.00 C ATOM 39 SG CYS A 24 -6.694 -0.776 3.050 1.00 0.00 S ATOM 0 H CYS A 24 -7.645 -2.607 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.592 -1.001 0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.084 -1.359 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.531 -2.788 2.014 1.00 0.00 H new ATOM 44 N TYR A 25 -3.982 -2.212 1.924 1.00 0.00 N ATOM 45 CA TYR A 25 -3.013 -2.891 2.798 1.00 0.00 C ATOM 46 C TYR A 25 -3.630 -3.534 4.061 1.00 0.00 C ATOM 47 O TYR A 25 -2.972 -4.341 4.721 1.00 0.00 O ATOM 48 CB TYR A 25 -1.886 -1.916 3.188 1.00 0.00 C ATOM 49 CG TYR A 25 -2.154 -1.036 4.404 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.259 -0.164 4.433 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.307 -1.118 5.529 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.525 0.606 5.580 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.558 -0.333 6.671 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.674 0.531 6.700 1.00 0.00 C ATOM 55 OH TYR A 25 -2.948 1.284 7.800 1.00 0.00 O ATOM 0 H TYR A 25 -3.831 -1.205 1.860 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.614 -3.721 2.215 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.981 -2.494 3.375 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.680 -1.270 2.335 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.905 -0.086 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.460 -1.788 5.514 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.386 1.258 5.602 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.898 -0.392 7.523 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.269 1.119 8.487 1.00 0.00 H new ATOM 65 N ASN A 26 -4.881 -3.190 4.397 1.00 0.00 N ATOM 66 CA ASN A 26 -5.545 -3.556 5.652 1.00 0.00 C ATOM 67 C ASN A 26 -6.987 -4.061 5.446 1.00 0.00 C ATOM 68 O ASN A 26 -7.352 -5.119 5.963 1.00 0.00 O ATOM 69 CB ASN A 26 -5.517 -2.308 6.556 1.00 0.00 C ATOM 70 CG ASN A 26 -6.304 -2.495 7.844 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.813 -3.040 8.824 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.547 -2.066 7.886 1.00 0.00 N ATOM 0 H ASN A 26 -5.475 -2.633 3.783 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.015 -4.391 6.112 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.483 -2.065 6.800 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.924 -1.458 6.007 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.100 -2.188 8.734 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.958 -1.612 7.070 1.00 0.00 H new ATOM 79 N CYS A 27 -7.803 -3.311 4.700 1.00 0.00 N ATOM 80 CA CYS A 27 -9.254 -3.498 4.620 1.00 0.00 C ATOM 81 C CYS A 27 -9.689 -4.625 3.657 1.00 0.00 C ATOM 82 O CYS A 27 -10.819 -5.111 3.740 1.00 0.00 O ATOM 83 CB CYS A 27 -9.877 -2.151 4.207 1.00 0.00 C ATOM 84 SG CYS A 27 -9.324 -0.805 5.300 1.00 0.00 S ATOM 0 H CYS A 27 -7.466 -2.541 4.123 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.610 -3.817 5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.604 -1.922 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.964 -2.225 4.239 1.00 0.00 H new ATOM 89 N GLY A 28 -8.824 -5.027 2.718 1.00 0.00 N ATOM 90 CA GLY A 28 -9.099 -6.050 1.699 1.00 0.00 C ATOM 91 C GLY A 28 -10.101 -5.654 0.596 1.00 0.00 C ATOM 92 O GLY A 28 -10.466 -6.501 -0.217 1.00 0.00 O ATOM 0 H GLY A 28 -7.884 -4.638 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.157 -6.324 1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.475 -6.942 2.200 1.00 0.00 H new ATOM 96 N LYS A 29 -10.565 -4.395 0.554 1.00 0.00 N ATOM 97 CA LYS A 29 -11.481 -3.860 -0.479 1.00 0.00 C ATOM 98 C LYS A 29 -10.696 -3.428 -1.736 1.00 0.00 C ATOM 99 O LYS A 29 -9.836 -2.550 -1.608 1.00 0.00 O ATOM 100 CB LYS A 29 -12.266 -2.657 0.089 1.00 0.00 C ATOM 101 CG LYS A 29 -13.615 -2.984 0.754 1.00 0.00 C ATOM 102 CD LYS A 29 -13.541 -3.811 2.046 1.00 0.00 C ATOM 103 CE LYS A 29 -13.541 -5.324 1.780 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.385 -6.091 3.042 1.00 0.00 N ATOM 0 H LYS A 29 -10.310 -3.698 1.254 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.180 -4.647 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.636 -2.151 0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.445 -1.950 -0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.127 -2.047 0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.232 -3.523 0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.638 -3.542 2.594 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.388 -3.558 2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.472 -5.610 1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.731 -5.576 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.422 -7.110 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.470 -5.859 3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.153 -5.842 3.697 1.00 0.00 H new ATOM 118 N PRO A 30 -10.978 -3.978 -2.940 1.00 0.00 N ATOM 119 CA PRO A 30 -10.339 -3.583 -4.208 1.00 0.00 C ATOM 120 C PRO A 30 -10.403 -2.087 -4.556 1.00 0.00 C ATOM 121 O PRO A 30 -9.464 -1.553 -5.150 1.00 0.00 O ATOM 122 CB PRO A 30 -11.036 -4.409 -5.296 1.00 0.00 C ATOM 123 CG PRO A 30 -11.502 -5.656 -4.552 1.00 0.00 C ATOM 124 CD PRO A 30 -11.870 -5.108 -3.176 1.00 0.00 C ATOM 0 HA PRO A 30 -9.269 -3.775 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.873 -3.868 -5.736 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.354 -4.658 -6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.355 -6.125 -5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.716 -6.409 -4.491 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.913 -4.794 -3.148 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.746 -5.870 -2.407 1.00 0.00 H new ATOM 132 N GLY A 31 -11.479 -1.395 -4.165 1.00 0.00 N ATOM 133 CA GLY A 31 -11.750 0.020 -4.480 1.00 0.00 C ATOM 134 C GLY A 31 -10.956 1.046 -3.658 1.00 0.00 C ATOM 135 O GLY A 31 -11.377 2.201 -3.530 1.00 0.00 O ATOM 0 H GLY A 31 -12.215 -1.817 -3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.539 0.185 -5.536 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.814 0.209 -4.334 1.00 0.00 H new ATOM 139 N HIS A 32 -9.835 0.641 -3.057 1.00 0.00 N ATOM 140 CA HIS A 32 -8.920 1.537 -2.353 1.00 0.00 C ATOM 141 C HIS A 32 -7.980 2.312 -3.292 1.00 0.00 C ATOM 142 O HIS A 32 -7.786 1.975 -4.463 1.00 0.00 O ATOM 143 CB HIS A 32 -8.165 0.755 -1.270 1.00 0.00 C ATOM 144 CG HIS A 32 -8.907 0.752 0.037 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.120 0.157 0.287 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.499 1.341 1.200 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.436 0.377 1.576 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.463 1.080 2.184 1.00 0.00 N ATOM 0 H HIS A 32 -9.535 -0.334 -3.047 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.516 2.311 -1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.012 -0.271 -1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.178 1.194 -1.126 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.591 1.909 1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.342 0.037 2.055 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.433 1.365 3.163 1.00 0.00 H new ATOM 156 N LEU A 33 -7.414 3.387 -2.741 1.00 0.00 N ATOM 157 CA LEU A 33 -6.567 4.395 -3.382 1.00 0.00 C ATOM 158 C LEU A 33 -5.585 4.963 -2.340 1.00 0.00 C ATOM 159 O LEU A 33 -5.759 4.751 -1.137 1.00 0.00 O ATOM 160 CB LEU A 33 -7.459 5.540 -3.925 1.00 0.00 C ATOM 161 CG LEU A 33 -8.370 5.193 -5.120 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.255 6.396 -5.448 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.564 4.843 -6.374 1.00 0.00 C ATOM 0 H LEU A 33 -7.548 3.592 -1.751 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.011 3.944 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.087 5.899 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.812 6.367 -4.218 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.966 4.326 -4.834 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.900 6.154 -6.292 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.869 6.643 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.628 7.250 -5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.246 4.605 -7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.943 5.693 -6.656 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.929 3.981 -6.169 1.00 0.00 H new ATOM 175 N SER A 34 -4.619 5.765 -2.799 1.00 0.00 N ATOM 176 CA SER A 34 -3.640 6.506 -1.976 1.00 0.00 C ATOM 177 C SER A 34 -4.253 7.427 -0.895 1.00 0.00 C ATOM 178 O SER A 34 -3.554 7.842 0.033 1.00 0.00 O ATOM 179 CB SER A 34 -2.753 7.320 -2.929 1.00 0.00 C ATOM 180 OG SER A 34 -1.618 7.842 -2.266 1.00 0.00 O ATOM 0 H SER A 34 -4.487 5.927 -3.797 1.00 0.00 H new ATOM 0 HA SER A 34 -3.071 5.768 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.433 6.688 -3.757 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.333 8.138 -3.357 1.00 0.00 H new ATOM 0 HG SER A 34 -1.074 8.353 -2.901 1.00 0.00 H new ATOM 186 N SER A 35 -5.554 7.723 -0.992 1.00 0.00 N ATOM 187 CA SER A 35 -6.337 8.553 -0.062 1.00 0.00 C ATOM 188 C SER A 35 -7.484 7.805 0.645 1.00 0.00 C ATOM 189 O SER A 35 -8.093 8.356 1.566 1.00 0.00 O ATOM 190 CB SER A 35 -6.902 9.755 -0.829 1.00 0.00 C ATOM 191 OG SER A 35 -7.693 9.308 -1.924 1.00 0.00 O ATOM 0 H SER A 35 -6.122 7.372 -1.763 1.00 0.00 H new ATOM 0 HA SER A 35 -5.655 8.865 0.729 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.505 10.371 -0.162 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.087 10.381 -1.191 1.00 0.00 H new ATOM 0 HG SER A 35 -8.051 10.082 -2.407 1.00 0.00 H new ATOM 197 N GLN A 36 -7.783 6.556 0.257 1.00 0.00 N ATOM 198 CA GLN A 36 -8.809 5.720 0.908 1.00 0.00 C ATOM 199 C GLN A 36 -8.285 5.127 2.236 1.00 0.00 C ATOM 200 O GLN A 36 -8.993 5.141 3.244 1.00 0.00 O ATOM 201 CB GLN A 36 -9.242 4.610 -0.067 1.00 0.00 C ATOM 202 CG GLN A 36 -10.616 4.001 0.262 1.00 0.00 C ATOM 203 CD GLN A 36 -11.764 4.801 -0.353 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.273 5.753 0.222 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.213 4.459 -1.546 1.00 0.00 N ATOM 0 H GLN A 36 -7.317 6.092 -0.523 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.673 6.337 1.155 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.267 5.016 -1.078 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.492 3.819 -0.059 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.654 2.975 -0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.743 3.959 1.344 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.799 3.668 -2.039 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.974 4.986 -1.975 1.00 0.00 H new ATOM 214 N CYS A 37 -7.013 4.703 2.228 1.00 0.00 N ATOM 215 CA CYS A 37 -6.156 4.396 3.379 1.00 0.00 C ATOM 216 C CYS A 37 -4.725 4.911 3.105 1.00 0.00 C ATOM 217 O CYS A 37 -4.443 5.440 2.026 1.00 0.00 O ATOM 218 CB CYS A 37 -6.154 2.881 3.666 1.00 0.00 C ATOM 219 SG CYS A 37 -7.580 2.388 4.673 1.00 0.00 S ATOM 0 H CYS A 37 -6.520 4.555 1.348 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.548 4.898 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.166 2.332 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.233 2.609 4.182 1.00 0.00 H new ATOM 224 N ARG A 38 -3.810 4.739 4.074 1.00 0.00 N ATOM 225 CA ARG A 38 -2.400 5.162 3.970 1.00 0.00 C ATOM 226 C ARG A 38 -1.698 4.629 2.712 1.00 0.00 C ATOM 227 O ARG A 38 -0.943 5.379 2.092 1.00 0.00 O ATOM 228 CB ARG A 38 -1.608 4.758 5.231 1.00 0.00 C ATOM 229 CG ARG A 38 -1.931 5.542 6.519 1.00 0.00 C ATOM 230 CD ARG A 38 -2.947 4.875 7.459 1.00 0.00 C ATOM 231 NE ARG A 38 -4.349 5.197 7.124 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.384 4.374 7.111 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.274 3.094 7.325 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.573 4.823 6.842 1.00 0.00 N ATOM 0 H ARG A 38 -4.031 4.296 4.966 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.418 6.249 3.887 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.784 3.699 5.421 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.545 4.871 5.019 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.004 5.702 7.069 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.310 6.525 6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.811 3.794 7.423 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.744 5.188 8.483 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.541 6.167 6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.359 2.685 7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.103 2.500 7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.711 5.813 6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.369 4.185 6.833 1.00 0.00 H new ATOM 248 N ALA A 39 -1.971 3.384 2.309 1.00 0.00 N ATOM 249 CA ALA A 39 -1.484 2.776 1.065 1.00 0.00 C ATOM 250 C ALA A 39 -2.354 1.576 0.610 1.00 0.00 C ATOM 251 O ALA A 39 -3.032 0.960 1.439 1.00 0.00 O ATOM 252 CB ALA A 39 -0.040 2.300 1.300 1.00 0.00 C ATOM 0 H ALA A 39 -2.555 2.751 2.856 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.535 3.525 0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.345 1.843 0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.584 3.151 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.025 1.567 2.107 1.00 0.00 H new ATOM 258 N PRO A 40 -2.297 1.175 -0.676 1.00 0.00 N ATOM 259 CA PRO A 40 -2.705 -0.163 -1.112 1.00 0.00 C ATOM 260 C PRO A 40 -1.691 -1.232 -0.650 1.00 0.00 C ATOM 261 O PRO A 40 -0.589 -0.904 -0.206 1.00 0.00 O ATOM 262 CB PRO A 40 -2.782 -0.063 -2.638 1.00 0.00 C ATOM 263 CG PRO A 40 -1.692 0.953 -2.977 1.00 0.00 C ATOM 264 CD PRO A 40 -1.735 1.923 -1.796 1.00 0.00 C ATOM 0 HA PRO A 40 -3.658 -0.471 -0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.597 -1.026 -3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.764 0.274 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.715 0.478 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.894 1.459 -3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.737 2.290 -1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.348 2.794 -2.029 1.00 0.00 H new ATOM 272 N LYS A 41 -2.027 -2.521 -0.808 1.00 0.00 N ATOM 273 CA LYS A 41 -1.215 -3.691 -0.384 1.00 0.00 C ATOM 274 C LYS A 41 0.197 -3.803 -0.980 1.00 0.00 C ATOM 275 O LYS A 41 0.975 -4.654 -0.548 1.00 0.00 O ATOM 276 CB LYS A 41 -2.019 -4.991 -0.575 1.00 0.00 C ATOM 277 CG LYS A 41 -2.270 -5.375 -2.042 1.00 0.00 C ATOM 278 CD LYS A 41 -3.014 -6.716 -2.122 1.00 0.00 C ATOM 279 CE LYS A 41 -3.246 -7.119 -3.584 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.894 -8.453 -3.687 1.00 0.00 N ATOM 0 H LYS A 41 -2.904 -2.797 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.017 -3.519 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.488 -5.807 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.980 -4.887 -0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.854 -4.597 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.321 -5.445 -2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.438 -7.489 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.970 -6.639 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.870 -6.372 -4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.293 -7.135 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.036 -8.694 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.286 -9.170 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.814 -8.430 -3.203 1.00 0.00 H new ATOM 294 N VAL A 42 0.554 -2.929 -1.919 1.00 0.00 N ATOM 295 CA VAL A 42 1.935 -2.675 -2.365 1.00 0.00 C ATOM 296 C VAL A 42 2.853 -2.257 -1.201 1.00 0.00 C ATOM 297 O VAL A 42 4.021 -2.640 -1.177 1.00 0.00 O ATOM 298 CB VAL A 42 1.926 -1.582 -3.460 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.321 -1.290 -4.014 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.036 -1.977 -4.648 1.00 0.00 C ATOM 0 H VAL A 42 -0.130 -2.355 -2.412 1.00 0.00 H new ATOM 0 HA VAL A 42 2.336 -3.604 -2.770 1.00 0.00 H new ATOM 0 HB VAL A 42 1.536 -0.692 -2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.254 -0.516 -4.778 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.969 -0.948 -3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.736 -2.198 -4.452 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.055 -1.185 -5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.408 -2.902 -5.089 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.013 -2.125 -4.303 1.00 0.00 H new ATOM 310 N CYS A 43 2.325 -1.508 -0.225 1.00 0.00 N ATOM 311 CA CYS A 43 3.068 -0.883 0.873 1.00 0.00 C ATOM 312 C CYS A 43 2.200 -0.810 2.156 1.00 0.00 C ATOM 313 O CYS A 43 1.294 -1.618 2.368 1.00 0.00 O ATOM 314 CB CYS A 43 3.537 0.495 0.352 1.00 0.00 C ATOM 315 SG CYS A 43 4.790 1.244 1.433 1.00 0.00 S ATOM 0 H CYS A 43 1.325 -1.313 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 43 3.939 -1.467 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.946 0.382 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.680 1.164 0.274 1.00 0.00 H new ATOM 320 N PHE A 44 2.506 0.151 3.026 1.00 0.00 N ATOM 321 CA PHE A 44 1.725 0.559 4.198 1.00 0.00 C ATOM 322 C PHE A 44 1.700 2.090 4.398 1.00 0.00 C ATOM 323 O PHE A 44 0.809 2.592 5.084 1.00 0.00 O ATOM 324 CB PHE A 44 2.276 -0.141 5.451 1.00 0.00 C ATOM 325 CG PHE A 44 3.561 0.460 5.997 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.802 0.162 5.398 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.510 1.352 7.085 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.979 0.761 5.883 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.688 1.948 7.571 1.00 0.00 C ATOM 330 CZ PHE A 44 5.923 1.655 6.967 1.00 0.00 C ATOM 0 H PHE A 44 3.359 0.701 2.927 1.00 0.00 H new ATOM 0 HA PHE A 44 0.692 0.255 4.027 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.516 -0.111 6.232 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.452 -1.191 5.217 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.849 -0.526 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.562 1.580 7.549 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.928 0.534 5.421 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.644 2.630 8.407 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.828 2.116 7.335 1.00 0.00 H new ATOM 340 N LYS A 45 2.653 2.839 3.804 1.00 0.00 N ATOM 341 CA LYS A 45 2.779 4.304 3.949 1.00 0.00 C ATOM 342 C LYS A 45 3.559 4.973 2.807 1.00 0.00 C ATOM 343 O LYS A 45 3.040 5.899 2.185 1.00 0.00 O ATOM 344 CB LYS A 45 3.456 4.592 5.310 1.00 0.00 C ATOM 345 CG LYS A 45 3.693 6.077 5.635 1.00 0.00 C ATOM 346 CD LYS A 45 2.400 6.900 5.727 1.00 0.00 C ATOM 347 CE LYS A 45 2.742 8.332 6.159 1.00 0.00 C ATOM 348 NZ LYS A 45 1.525 9.174 6.300 1.00 0.00 N ATOM 0 H LYS A 45 3.369 2.435 3.200 1.00 0.00 H new ATOM 0 HA LYS A 45 1.779 4.734 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.841 4.160 6.100 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.416 4.076 5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.230 6.152 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.336 6.510 4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.892 6.910 4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.716 6.445 6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.278 8.307 7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.412 8.782 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.799 10.134 6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.027 9.219 5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.897 8.759 7.018 1.00 0.00 H new ATOM 362 N CYS A 46 4.791 4.527 2.545 1.00 0.00 N ATOM 363 CA CYS A 46 5.751 5.171 1.638 1.00 0.00 C ATOM 364 C CYS A 46 5.402 5.053 0.137 1.00 0.00 C ATOM 365 O CYS A 46 5.653 5.999 -0.612 1.00 0.00 O ATOM 366 CB CYS A 46 7.184 4.674 1.944 1.00 0.00 C ATOM 367 SG CYS A 46 7.266 3.174 2.971 1.00 0.00 S ATOM 0 H CYS A 46 5.162 3.678 2.972 1.00 0.00 H new ATOM 0 HA CYS A 46 5.691 6.241 1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.696 4.481 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.731 5.472 2.446 1.00 0.00 H new ATOM 372 N LYS A 47 4.779 3.940 -0.284 1.00 0.00 N ATOM 373 CA LYS A 47 4.109 3.689 -1.587 1.00 0.00 C ATOM 374 C LYS A 47 4.810 4.174 -2.881 1.00 0.00 C ATOM 375 O LYS A 47 4.146 4.409 -3.890 1.00 0.00 O ATOM 376 CB LYS A 47 2.621 4.095 -1.466 1.00 0.00 C ATOM 377 CG LYS A 47 2.373 5.599 -1.245 1.00 0.00 C ATOM 378 CD LYS A 47 0.934 5.880 -0.796 1.00 0.00 C ATOM 379 CE LYS A 47 0.857 7.287 -0.190 1.00 0.00 C ATOM 380 NZ LYS A 47 -0.495 7.574 0.347 1.00 0.00 N ATOM 0 H LYS A 47 4.722 3.121 0.322 1.00 0.00 H new ATOM 0 HA LYS A 47 4.194 2.616 -1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.101 3.786 -2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.175 3.543 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.068 5.975 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.578 6.141 -2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.254 5.799 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.618 5.138 -0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.594 7.382 0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.112 8.026 -0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.470 8.457 0.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.167 7.675 -0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.797 6.792 0.962 1.00 0.00 H new ATOM 394 N GLN A 48 6.142 4.299 -2.882 1.00 0.00 N ATOM 395 CA GLN A 48 6.937 4.668 -4.068 1.00 0.00 C ATOM 396 C GLN A 48 6.969 3.537 -5.132 1.00 0.00 C ATOM 397 O GLN A 48 6.888 2.365 -4.749 1.00 0.00 O ATOM 398 CB GLN A 48 8.372 5.051 -3.650 1.00 0.00 C ATOM 399 CG GLN A 48 8.460 6.213 -2.646 1.00 0.00 C ATOM 400 CD GLN A 48 7.764 7.479 -3.140 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.212 8.153 -4.060 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.637 7.847 -2.569 1.00 0.00 N ATOM 0 H GLN A 48 6.710 4.145 -2.049 1.00 0.00 H new ATOM 0 HA GLN A 48 6.452 5.529 -4.528 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.855 4.176 -3.215 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.937 5.317 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.014 5.904 -1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.508 6.435 -2.446 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.251 7.297 -1.802 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.150 8.682 -2.894 1.00 0.00 H new ATOM 411 N PRO A 49 7.140 3.847 -6.441 1.00 0.00 N ATOM 412 CA PRO A 49 6.952 2.915 -7.571 1.00 0.00 C ATOM 413 C PRO A 49 7.685 1.558 -7.575 1.00 0.00 C ATOM 414 O PRO A 49 7.266 0.663 -8.314 1.00 0.00 O ATOM 415 CB PRO A 49 7.348 3.708 -8.823 1.00 0.00 C ATOM 416 CG PRO A 49 7.006 5.143 -8.453 1.00 0.00 C ATOM 417 CD PRO A 49 7.343 5.198 -6.965 1.00 0.00 C ATOM 0 HA PRO A 49 5.913 2.591 -7.506 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.407 3.594 -9.053 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.794 3.376 -9.701 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.593 5.860 -9.027 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.956 5.369 -8.639 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.372 5.522 -6.812 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.703 5.914 -6.449 1.00 0.00 H new ATOM 425 N GLY A 50 8.760 1.376 -6.797 1.00 0.00 N ATOM 426 CA GLY A 50 9.531 0.116 -6.754 1.00 0.00 C ATOM 427 C GLY A 50 10.273 -0.185 -5.443 1.00 0.00 C ATOM 428 O GLY A 50 10.941 -1.215 -5.343 1.00 0.00 O ATOM 0 H GLY A 50 9.125 2.098 -6.176 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.849 -0.709 -6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.261 0.134 -7.563 1.00 0.00 H new ATOM 432 N HIS A 51 10.167 0.685 -4.432 1.00 0.00 N ATOM 433 CA HIS A 51 10.867 0.550 -3.143 1.00 0.00 C ATOM 434 C HIS A 51 10.463 -0.698 -2.329 1.00 0.00 C ATOM 435 O HIS A 51 11.247 -1.214 -1.530 1.00 0.00 O ATOM 436 CB HIS A 51 10.614 1.821 -2.312 1.00 0.00 C ATOM 437 CG HIS A 51 9.278 1.830 -1.601 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.023 1.735 -2.171 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.104 1.745 -0.245 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.127 1.574 -1.187 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.736 1.589 0.008 1.00 0.00 N ATOM 0 H HIS A 51 9.582 1.519 -4.485 1.00 0.00 H new ATOM 0 HA HIS A 51 11.926 0.422 -3.369 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.409 1.925 -1.573 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.672 2.690 -2.967 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.814 1.780 -3.168 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.886 1.790 0.499 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.065 1.450 -1.335 1.00 0.00 H new ATOM 449 N PHE A 52 9.226 -1.170 -2.506 1.00 0.00 N ATOM 450 CA PHE A 52 8.579 -2.166 -1.649 1.00 0.00 C ATOM 451 C PHE A 52 9.304 -3.518 -1.653 1.00 0.00 C ATOM 452 O PHE A 52 9.532 -4.084 -0.585 1.00 0.00 O ATOM 453 CB PHE A 52 7.100 -2.291 -2.049 1.00 0.00 C ATOM 454 CG PHE A 52 6.831 -2.451 -3.536 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.817 -3.730 -4.125 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.588 -1.315 -4.334 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.578 -3.869 -5.505 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.338 -1.458 -5.708 1.00 0.00 C ATOM 459 CZ PHE A 52 6.339 -2.734 -6.298 1.00 0.00 C ATOM 0 H PHE A 52 8.629 -0.860 -3.273 1.00 0.00 H new ATOM 0 HA PHE A 52 8.637 -1.822 -0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.673 -3.147 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.571 -1.406 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.990 -4.606 -3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.594 -0.332 -3.887 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.578 -4.851 -5.956 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.144 -0.585 -6.314 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.157 -2.841 -7.357 1.00 0.00 H new ATOM 469 N SER A 53 9.776 -3.982 -2.813 1.00 0.00 N ATOM 470 CA SER A 53 10.576 -5.212 -2.971 1.00 0.00 C ATOM 471 C SER A 53 11.943 -5.184 -2.260 1.00 0.00 C ATOM 472 O SER A 53 12.663 -6.186 -2.276 1.00 0.00 O ATOM 473 CB SER A 53 10.802 -5.493 -4.463 1.00 0.00 C ATOM 474 OG SER A 53 9.565 -5.582 -5.152 1.00 0.00 O ATOM 0 H SER A 53 9.610 -3.502 -3.698 1.00 0.00 H new ATOM 0 HA SER A 53 9.995 -6.001 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.410 -4.700 -4.899 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.358 -6.423 -4.582 1.00 0.00 H new ATOM 0 HG SER A 53 9.731 -5.760 -6.101 1.00 0.00 H new ATOM 480 N LYS A 54 12.314 -4.044 -1.657 1.00 0.00 N ATOM 481 CA LYS A 54 13.608 -3.777 -1.006 1.00 0.00 C ATOM 482 C LYS A 54 13.458 -3.201 0.417 1.00 0.00 C ATOM 483 O LYS A 54 14.468 -2.868 1.042 1.00 0.00 O ATOM 484 CB LYS A 54 14.440 -2.836 -1.903 1.00 0.00 C ATOM 485 CG LYS A 54 14.622 -3.355 -3.341 1.00 0.00 C ATOM 486 CD LYS A 54 15.512 -2.417 -4.167 1.00 0.00 C ATOM 487 CE LYS A 54 15.594 -2.926 -5.611 1.00 0.00 C ATOM 488 NZ LYS A 54 16.452 -2.051 -6.452 1.00 0.00 N ATOM 0 H LYS A 54 11.687 -3.241 -1.607 1.00 0.00 H new ATOM 0 HA LYS A 54 14.126 -4.728 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.957 -1.859 -1.937 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.421 -2.691 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 54 15.065 -4.351 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.648 -3.451 -3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.106 -1.405 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.510 -2.368 -3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.991 -3.941 -5.618 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.592 -2.973 -6.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.485 -2.425 -7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.058 -1.088 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.414 -2.026 -6.058 1.00 0.00 H new ATOM 502 N GLN A 55 12.229 -3.079 0.935 1.00 0.00 N ATOM 503 CA GLN A 55 11.949 -2.574 2.287 1.00 0.00 C ATOM 504 C GLN A 55 10.644 -3.142 2.881 1.00 0.00 C ATOM 505 O GLN A 55 10.681 -3.836 3.900 1.00 0.00 O ATOM 506 CB GLN A 55 11.910 -1.031 2.239 1.00 0.00 C ATOM 507 CG GLN A 55 11.778 -0.398 3.632 1.00 0.00 C ATOM 508 CD GLN A 55 11.679 1.123 3.552 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.666 1.847 3.582 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.484 1.664 3.442 1.00 0.00 N ATOM 0 H GLN A 55 11.387 -3.332 0.418 1.00 0.00 H new ATOM 0 HA GLN A 55 12.747 -2.911 2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.818 -0.663 1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.073 -0.712 1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.893 -0.795 4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.638 -0.675 4.241 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.655 1.070 3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.387 2.678 3.383 1.00 0.00 H new ATOM 519 N CYS A 56 9.496 -2.846 2.259 1.00 0.00 N ATOM 520 CA CYS A 56 8.166 -3.024 2.858 1.00 0.00 C ATOM 521 C CYS A 56 7.513 -4.390 2.563 1.00 0.00 C ATOM 522 O CYS A 56 6.554 -4.777 3.238 1.00 0.00 O ATOM 523 CB CYS A 56 7.271 -1.881 2.353 1.00 0.00 C ATOM 524 SG CYS A 56 8.022 -0.285 2.771 1.00 0.00 S ATOM 0 H CYS A 56 9.464 -2.470 1.311 1.00 0.00 H new ATOM 0 HA CYS A 56 8.283 -3.000 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.139 -1.960 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.281 -1.956 2.802 1.00 0.00 H new ATOM 529 N ARG A 57 7.998 -5.107 1.543 1.00 0.00 N ATOM 530 CA ARG A 57 7.397 -6.332 0.978 1.00 0.00 C ATOM 531 C ARG A 57 8.446 -7.366 0.514 1.00 0.00 C ATOM 532 O ARG A 57 8.110 -8.292 -0.228 1.00 0.00 O ATOM 533 CB ARG A 57 6.451 -5.924 -0.177 1.00 0.00 C ATOM 534 CG ARG A 57 5.144 -6.741 -0.205 1.00 0.00 C ATOM 535 CD ARG A 57 3.935 -5.967 0.346 1.00 0.00 C ATOM 536 NE ARG A 57 4.186 -5.376 1.676 1.00 0.00 N ATOM 537 CZ ARG A 57 3.400 -4.547 2.334 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.207 -4.243 1.920 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.819 -3.992 3.431 1.00 0.00 N ATOM 0 H ARG A 57 8.858 -4.842 1.064 1.00 0.00 H new ATOM 0 HA ARG A 57 6.834 -6.834 1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.209 -4.865 -0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.971 -6.049 -1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.935 -7.046 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.280 -7.652 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.668 -5.174 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.079 -6.638 0.408 1.00 0.00 H new ATOM 0 HE ARG A 57 5.059 -5.637 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.848 -4.650 1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.630 -3.597 2.458 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.754 -4.198 3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.213 -3.350 3.942 1.00 0.00 H new ATOM 553 N SER A 58 9.708 -7.187 0.930 1.00 0.00 N ATOM 554 CA SER A 58 10.891 -8.014 0.610 1.00 0.00 C ATOM 555 C SER A 58 10.661 -9.528 0.733 1.00 0.00 C ATOM 556 O SER A 58 10.167 -9.985 1.791 1.00 0.00 O ATOM 557 CB SER A 58 12.064 -7.608 1.504 1.00 0.00 C ATOM 558 OG SER A 58 12.283 -6.207 1.416 1.00 0.00 O ATOM 559 OXT SER A 58 11.014 -10.259 -0.220 1.00 0.00 O ATOM 0 H SER A 58 9.951 -6.408 1.542 1.00 0.00 H new ATOM 0 HA SER A 58 11.109 -7.822 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.858 -7.887 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.964 -8.144 1.202 1.00 0.00 H new ATOM 0 HG SER A 58 13.035 -5.957 1.993 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.304 0.508 3.870 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.915 1.333 1.888 1.00 0.00 ZN