USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A1059 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= 0.704 K(o=0.7,f=-5.9!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.41 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 1.01 (180deg=0.994) 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= 0.767 K(o=0.77,f=-0.018) 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+ 178:sc= 2.07 (180deg=2.06) USER MOD Single : A 48 GLN : amide:sc= 0.918 K(o=0.92,f=-0.036) 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= 1.01 K(o=1,f=0) USER MOD Single : A 58 SER OG : rot 180:sc=0.000136 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.194 -0.242 -7.079 1.00 0.00 N ATOM 2 CA GLN A 22 -6.273 -1.099 -6.287 1.00 0.00 C ATOM 3 C GLN A 22 -7.007 -1.710 -5.078 1.00 0.00 C ATOM 4 O GLN A 22 -8.206 -1.484 -4.896 1.00 0.00 O ATOM 5 CB GLN A 22 -4.993 -0.314 -5.890 1.00 0.00 C ATOM 6 CG GLN A 22 -3.734 -0.744 -6.668 1.00 0.00 C ATOM 7 CD GLN A 22 -3.210 -2.131 -6.300 1.00 0.00 C ATOM 8 OE1 GLN A 22 -3.687 -2.797 -5.392 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.212 -2.631 -6.991 1.00 0.00 N ATOM 0 HA GLN A 22 -5.942 -1.934 -6.905 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.165 0.750 -6.054 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.813 -0.447 -4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.956 -0.724 -7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.945 -0.012 -6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.799 -2.093 -7.753 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.850 -3.558 -6.766 1.00 0.00 H new ATOM 20 N THR A 23 -6.301 -2.491 -4.254 1.00 0.00 N ATOM 21 CA THR A 23 -6.812 -3.192 -3.057 1.00 0.00 C ATOM 22 C THR A 23 -6.091 -2.676 -1.809 1.00 0.00 C ATOM 23 O THR A 23 -4.906 -2.340 -1.875 1.00 0.00 O ATOM 24 CB THR A 23 -6.595 -4.710 -3.213 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.263 -5.172 -4.371 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.132 -5.553 -2.054 1.00 0.00 C ATOM 0 H THR A 23 -5.307 -2.664 -4.406 1.00 0.00 H new ATOM 0 HA THR A 23 -7.879 -2.998 -2.950 1.00 0.00 H new ATOM 0 HB THR A 23 -5.513 -4.831 -3.258 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.121 -6.137 -4.467 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.935 -6.607 -2.249 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.637 -5.257 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.206 -5.396 -1.957 1.00 0.00 H new ATOM 34 N CYS A 24 -6.791 -2.581 -0.676 1.00 0.00 N ATOM 35 CA CYS A 24 -6.263 -2.027 0.570 1.00 0.00 C ATOM 36 C CYS A 24 -5.092 -2.832 1.168 1.00 0.00 C ATOM 37 O CYS A 24 -5.067 -4.064 1.098 1.00 0.00 O ATOM 38 CB CYS A 24 -7.406 -1.969 1.582 1.00 0.00 C ATOM 39 SG CYS A 24 -6.913 -0.862 2.929 1.00 0.00 S ATOM 0 H CYS A 24 -7.759 -2.893 -0.599 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.863 -1.039 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.317 -1.606 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.623 -2.965 1.968 1.00 0.00 H new ATOM 44 N TYR A 25 -4.181 -2.138 1.856 1.00 0.00 N ATOM 45 CA TYR A 25 -3.174 -2.757 2.725 1.00 0.00 C ATOM 46 C TYR A 25 -3.749 -3.452 3.975 1.00 0.00 C ATOM 47 O TYR A 25 -3.093 -4.344 4.521 1.00 0.00 O ATOM 48 CB TYR A 25 -2.107 -1.721 3.125 1.00 0.00 C ATOM 49 CG TYR A 25 -2.435 -0.850 4.331 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.522 0.048 4.297 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.663 -0.961 5.504 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.840 0.815 5.433 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.967 -0.178 6.637 1.00 0.00 C ATOM 54 CZ TYR A 25 -3.064 0.710 6.604 1.00 0.00 C ATOM 55 OH TYR A 25 -3.394 1.450 7.698 1.00 0.00 O ATOM 0 H TYR A 25 -4.121 -1.120 1.826 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.721 -3.553 2.134 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.175 -2.249 3.327 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.925 -1.069 2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.111 0.147 3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.832 -1.651 5.536 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.684 1.488 5.407 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.362 -0.258 7.528 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.762 1.262 8.423 1.00 0.00 H new ATOM 65 N ASN A 26 -4.954 -3.071 4.429 1.00 0.00 N ATOM 66 CA ASN A 26 -5.488 -3.456 5.745 1.00 0.00 C ATOM 67 C ASN A 26 -6.988 -3.821 5.748 1.00 0.00 C ATOM 68 O ASN A 26 -7.366 -4.796 6.402 1.00 0.00 O ATOM 69 CB ASN A 26 -5.192 -2.299 6.715 1.00 0.00 C ATOM 70 CG ASN A 26 -5.620 -2.608 8.140 1.00 0.00 C ATOM 71 OD1 ASN A 26 -6.686 -2.219 8.596 1.00 0.00 O ATOM 72 ND2 ASN A 26 -4.808 -3.322 8.888 1.00 0.00 N ATOM 0 H ASN A 26 -5.589 -2.483 3.889 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.995 -4.377 6.055 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.124 -2.081 6.699 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.706 -1.401 6.372 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.067 -3.551 9.848 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.919 -3.647 8.509 1.00 0.00 H new ATOM 79 N CYS A 27 -7.835 -3.101 5.002 1.00 0.00 N ATOM 80 CA CYS A 27 -9.273 -3.385 4.892 1.00 0.00 C ATOM 81 C CYS A 27 -9.569 -4.706 4.147 1.00 0.00 C ATOM 82 O CYS A 27 -10.637 -5.296 4.321 1.00 0.00 O ATOM 83 CB CYS A 27 -9.973 -2.210 4.178 1.00 0.00 C ATOM 84 SG CYS A 27 -9.687 -0.622 5.012 1.00 0.00 S ATOM 0 H CYS A 27 -7.539 -2.295 4.451 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.660 -3.501 5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.614 -2.147 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.045 -2.404 4.130 1.00 0.00 H new ATOM 89 N GLY A 28 -8.655 -5.144 3.271 1.00 0.00 N ATOM 90 CA GLY A 28 -8.849 -6.266 2.339 1.00 0.00 C ATOM 91 C GLY A 28 -9.874 -6.007 1.219 1.00 0.00 C ATOM 92 O GLY A 28 -10.215 -6.931 0.477 1.00 0.00 O ATOM 0 H GLY A 28 -7.733 -4.716 3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.889 -6.512 1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.166 -7.141 2.907 1.00 0.00 H new ATOM 96 N LYS A 29 -10.398 -4.776 1.105 1.00 0.00 N ATOM 97 CA LYS A 29 -11.389 -4.361 0.096 1.00 0.00 C ATOM 98 C LYS A 29 -10.719 -3.905 -1.216 1.00 0.00 C ATOM 99 O LYS A 29 -9.634 -3.317 -1.161 1.00 0.00 O ATOM 100 CB LYS A 29 -12.243 -3.197 0.651 1.00 0.00 C ATOM 101 CG LYS A 29 -13.584 -3.584 1.297 1.00 0.00 C ATOM 102 CD LYS A 29 -13.486 -4.345 2.627 1.00 0.00 C ATOM 103 CE LYS A 29 -13.332 -5.859 2.436 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.123 -6.540 3.737 1.00 0.00 N ATOM 0 H LYS A 29 -10.136 -4.016 1.733 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.015 -5.226 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.649 -2.659 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.444 -2.501 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.163 -2.675 1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.144 -4.196 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.636 -3.967 3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.379 -4.147 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.221 -6.260 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.489 -6.062 1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.106 -7.570 3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.218 -6.234 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.898 -6.295 4.386 1.00 0.00 H new ATOM 118 N PRO A 30 -11.386 -4.083 -2.376 1.00 0.00 N ATOM 119 CA PRO A 30 -11.070 -3.376 -3.621 1.00 0.00 C ATOM 120 C PRO A 30 -11.495 -1.894 -3.532 1.00 0.00 C ATOM 121 O PRO A 30 -11.814 -1.388 -2.450 1.00 0.00 O ATOM 122 CB PRO A 30 -11.836 -4.158 -4.699 1.00 0.00 C ATOM 123 CG PRO A 30 -13.106 -4.587 -3.969 1.00 0.00 C ATOM 124 CD PRO A 30 -12.608 -4.863 -2.552 1.00 0.00 C ATOM 0 HA PRO A 30 -10.003 -3.342 -3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.059 -3.537 -5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.267 -5.015 -5.058 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.865 -3.805 -3.985 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.552 -5.473 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.359 -4.577 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.412 -5.926 -2.411 1.00 0.00 H new ATOM 132 N GLY A 31 -11.496 -1.168 -4.656 1.00 0.00 N ATOM 133 CA GLY A 31 -11.891 0.250 -4.701 1.00 0.00 C ATOM 134 C GLY A 31 -10.997 1.157 -3.845 1.00 0.00 C ATOM 135 O GLY A 31 -11.457 2.166 -3.303 1.00 0.00 O ATOM 0 H GLY A 31 -11.223 -1.545 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.863 0.595 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.923 0.344 -4.362 1.00 0.00 H new ATOM 139 N HIS A 32 -9.728 0.769 -3.690 1.00 0.00 N ATOM 140 CA HIS A 32 -8.755 1.400 -2.804 1.00 0.00 C ATOM 141 C HIS A 32 -7.588 2.010 -3.581 1.00 0.00 C ATOM 142 O HIS A 32 -7.220 1.559 -4.668 1.00 0.00 O ATOM 143 CB HIS A 32 -8.272 0.378 -1.763 1.00 0.00 C ATOM 144 CG HIS A 32 -9.067 0.423 -0.485 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.327 -0.090 -0.279 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.658 0.980 0.695 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.664 0.143 1.002 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.669 0.780 1.649 1.00 0.00 N ATOM 0 H HIS A 32 -9.339 -0.024 -4.199 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.241 2.227 -2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.334 -0.624 -2.189 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.222 0.564 -1.538 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.903 -0.563 -0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.719 1.486 0.864 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.604 -0.142 1.451 1.00 0.00 H new ATOM 156 N LEU A 33 -7.021 3.057 -2.985 1.00 0.00 N ATOM 157 CA LEU A 33 -5.968 3.931 -3.504 1.00 0.00 C ATOM 158 C LEU A 33 -5.199 4.536 -2.316 1.00 0.00 C ATOM 159 O LEU A 33 -5.666 4.488 -1.176 1.00 0.00 O ATOM 160 CB LEU A 33 -6.616 5.081 -4.316 1.00 0.00 C ATOM 161 CG LEU A 33 -7.281 4.701 -5.653 1.00 0.00 C ATOM 162 CD1 LEU A 33 -7.949 5.935 -6.259 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.267 4.165 -6.666 1.00 0.00 C ATOM 0 H LEU A 33 -7.310 3.340 -2.049 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.292 3.361 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.367 5.559 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.848 5.828 -4.519 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.011 3.920 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.419 5.666 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.706 6.313 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.199 6.706 -6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.779 3.910 -7.594 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.514 4.928 -6.865 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.784 3.275 -6.262 1.00 0.00 H new ATOM 175 N SER A 34 -4.088 5.210 -2.612 1.00 0.00 N ATOM 176 CA SER A 34 -3.277 6.033 -1.693 1.00 0.00 C ATOM 177 C SER A 34 -4.020 7.197 -1.001 1.00 0.00 C ATOM 178 O SER A 34 -3.429 7.910 -0.188 1.00 0.00 O ATOM 179 CB SER A 34 -2.093 6.598 -2.485 1.00 0.00 C ATOM 180 OG SER A 34 -1.400 5.545 -3.139 1.00 0.00 O ATOM 0 H SER A 34 -3.700 5.200 -3.555 1.00 0.00 H new ATOM 0 HA SER A 34 -2.975 5.370 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.448 7.322 -3.219 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.417 7.129 -1.815 1.00 0.00 H new ATOM 0 HG SER A 34 -0.646 5.914 -3.644 1.00 0.00 H new ATOM 186 N SER A 35 -5.302 7.402 -1.324 1.00 0.00 N ATOM 187 CA SER A 35 -6.216 8.396 -0.739 1.00 0.00 C ATOM 188 C SER A 35 -7.460 7.774 -0.077 1.00 0.00 C ATOM 189 O SER A 35 -8.139 8.451 0.699 1.00 0.00 O ATOM 190 CB SER A 35 -6.652 9.375 -1.835 1.00 0.00 C ATOM 191 OG SER A 35 -7.258 8.668 -2.911 1.00 0.00 O ATOM 0 H SER A 35 -5.760 6.845 -2.045 1.00 0.00 H new ATOM 0 HA SER A 35 -5.669 8.907 0.053 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.354 10.101 -1.426 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.790 9.935 -2.197 1.00 0.00 H new ATOM 0 HG SER A 35 -7.534 9.302 -3.605 1.00 0.00 H new ATOM 197 N GLN A 36 -7.749 6.489 -0.327 1.00 0.00 N ATOM 198 CA GLN A 36 -8.782 5.721 0.385 1.00 0.00 C ATOM 199 C GLN A 36 -8.260 5.249 1.759 1.00 0.00 C ATOM 200 O GLN A 36 -8.971 5.344 2.761 1.00 0.00 O ATOM 201 CB GLN A 36 -9.200 4.520 -0.486 1.00 0.00 C ATOM 202 CG GLN A 36 -10.503 3.839 -0.037 1.00 0.00 C ATOM 203 CD GLN A 36 -11.749 4.633 -0.420 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.180 5.547 0.271 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.378 4.320 -1.535 1.00 0.00 N ATOM 0 H GLN A 36 -7.264 5.945 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.650 6.356 0.564 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.315 4.856 -1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.397 3.783 -0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.560 2.846 -0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.483 3.703 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.030 3.561 -2.121 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.212 4.837 -1.812 1.00 0.00 H new ATOM 214 N CYS A 37 -6.989 4.822 1.791 1.00 0.00 N ATOM 215 CA CYS A 37 -6.198 4.449 2.967 1.00 0.00 C ATOM 216 C CYS A 37 -4.745 4.960 2.821 1.00 0.00 C ATOM 217 O CYS A 37 -4.365 5.488 1.772 1.00 0.00 O ATOM 218 CB CYS A 37 -6.245 2.918 3.139 1.00 0.00 C ATOM 219 SG CYS A 37 -7.754 2.415 4.014 1.00 0.00 S ATOM 0 H CYS A 37 -6.450 4.722 0.931 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.617 4.913 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.208 2.436 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.369 2.583 3.693 1.00 0.00 H new ATOM 224 N ARG A 38 -3.923 4.794 3.871 1.00 0.00 N ATOM 225 CA ARG A 38 -2.512 5.238 3.912 1.00 0.00 C ATOM 226 C ARG A 38 -1.674 4.721 2.735 1.00 0.00 C ATOM 227 O ARG A 38 -0.802 5.444 2.249 1.00 0.00 O ATOM 228 CB ARG A 38 -1.845 4.838 5.244 1.00 0.00 C ATOM 229 CG ARG A 38 -2.277 5.648 6.484 1.00 0.00 C ATOM 230 CD ARG A 38 -3.390 5.010 7.329 1.00 0.00 C ATOM 231 NE ARG A 38 -4.749 5.311 6.833 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.795 4.502 6.815 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.719 3.244 7.137 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.956 4.945 6.434 1.00 0.00 N ATOM 0 H ARG A 38 -4.223 4.339 4.733 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.542 6.324 3.829 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.054 3.785 5.431 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.765 4.933 5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.405 5.802 7.119 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.611 6.632 6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.249 3.929 7.346 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.301 5.360 8.358 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.897 6.250 6.462 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.825 2.843 7.419 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.554 2.659 7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.062 5.918 6.148 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.761 4.319 6.421 1.00 0.00 H new ATOM 248 N ALA A 39 -1.963 3.511 2.253 1.00 0.00 N ATOM 249 CA ALA A 39 -1.456 2.947 1.001 1.00 0.00 C ATOM 250 C ALA A 39 -2.370 1.806 0.495 1.00 0.00 C ATOM 251 O ALA A 39 -3.092 1.199 1.294 1.00 0.00 O ATOM 252 CB ALA A 39 -0.039 2.407 1.250 1.00 0.00 C ATOM 0 H ALA A 39 -2.584 2.869 2.746 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.439 3.725 0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.356 1.982 0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.607 3.220 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.074 1.635 2.019 1.00 0.00 H new ATOM 258 N PRO A 40 -2.313 1.447 -0.802 1.00 0.00 N ATOM 259 CA PRO A 40 -2.772 0.143 -1.278 1.00 0.00 C ATOM 260 C PRO A 40 -1.808 -0.978 -0.838 1.00 0.00 C ATOM 261 O PRO A 40 -0.707 -0.710 -0.350 1.00 0.00 O ATOM 262 CB PRO A 40 -2.831 0.295 -2.802 1.00 0.00 C ATOM 263 CG PRO A 40 -1.691 1.269 -3.101 1.00 0.00 C ATOM 264 CD PRO A 40 -1.698 2.201 -1.889 1.00 0.00 C ATOM 0 HA PRO A 40 -3.740 -0.141 -0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.688 -0.660 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.793 0.688 -3.130 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.737 0.752 -3.205 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.861 1.815 -4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.685 2.507 -1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.261 3.110 -2.100 1.00 0.00 H new ATOM 272 N LYS A 41 -2.193 -2.245 -1.055 1.00 0.00 N ATOM 273 CA LYS A 41 -1.472 -3.468 -0.632 1.00 0.00 C ATOM 274 C LYS A 41 -0.003 -3.562 -1.073 1.00 0.00 C ATOM 275 O LYS A 41 0.770 -4.311 -0.474 1.00 0.00 O ATOM 276 CB LYS A 41 -2.290 -4.695 -1.088 1.00 0.00 C ATOM 277 CG LYS A 41 -1.883 -6.051 -0.479 1.00 0.00 C ATOM 278 CD LYS A 41 -1.969 -6.083 1.056 1.00 0.00 C ATOM 279 CE LYS A 41 -1.709 -7.497 1.588 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.806 -7.544 3.072 1.00 0.00 N ATOM 0 H LYS A 41 -3.056 -2.461 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.396 -3.430 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.339 -4.514 -0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.217 -4.771 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.525 -6.831 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.863 -6.286 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.241 -5.391 1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.954 -5.745 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.429 -8.190 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.719 -7.829 1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.625 -8.514 3.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.102 -6.901 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.759 -7.250 3.367 1.00 0.00 H new ATOM 294 N VAL A 42 0.404 -2.781 -2.074 1.00 0.00 N ATOM 295 CA VAL A 42 1.802 -2.556 -2.495 1.00 0.00 C ATOM 296 C VAL A 42 2.724 -2.168 -1.322 1.00 0.00 C ATOM 297 O VAL A 42 3.890 -2.564 -1.300 1.00 0.00 O ATOM 298 CB VAL A 42 1.839 -1.458 -3.583 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.248 -1.216 -4.131 1.00 0.00 C ATOM 300 CG2 VAL A 42 0.938 -1.805 -4.779 1.00 0.00 C ATOM 0 H VAL A 42 -0.259 -2.259 -2.647 1.00 0.00 H new ATOM 0 HA VAL A 42 2.179 -3.498 -2.893 1.00 0.00 H new ATOM 0 HB VAL A 42 1.480 -0.558 -3.083 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.214 -0.436 -4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.905 -0.904 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.630 -2.136 -4.573 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.993 -1.007 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.273 -2.741 -5.227 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.092 -1.914 -4.439 1.00 0.00 H new ATOM 310 N CYS A 43 2.196 -1.434 -0.336 1.00 0.00 N ATOM 311 CA CYS A 43 2.914 -0.882 0.814 1.00 0.00 C ATOM 312 C CYS A 43 1.989 -0.827 2.059 1.00 0.00 C ATOM 313 O CYS A 43 1.031 -1.594 2.177 1.00 0.00 O ATOM 314 CB CYS A 43 3.451 0.494 0.370 1.00 0.00 C ATOM 315 SG CYS A 43 4.686 1.134 1.533 1.00 0.00 S ATOM 0 H CYS A 43 1.204 -1.198 -0.320 1.00 0.00 H new ATOM 0 HA CYS A 43 3.752 -1.507 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.894 0.410 -0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.624 1.200 0.291 1.00 0.00 H new ATOM 320 N PHE A 44 2.289 0.083 2.985 1.00 0.00 N ATOM 321 CA PHE A 44 1.484 0.459 4.151 1.00 0.00 C ATOM 322 C PHE A 44 1.504 1.976 4.437 1.00 0.00 C ATOM 323 O PHE A 44 0.572 2.482 5.067 1.00 0.00 O ATOM 324 CB PHE A 44 1.966 -0.326 5.384 1.00 0.00 C ATOM 325 CG PHE A 44 3.279 0.163 5.975 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.507 -0.198 5.387 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.269 1.010 7.102 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.714 0.291 5.918 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.477 1.497 7.633 1.00 0.00 C ATOM 330 CZ PHE A 44 5.699 1.140 7.039 1.00 0.00 C ATOM 0 H PHE A 44 3.159 0.614 2.939 1.00 0.00 H new ATOM 0 HA PHE A 44 0.449 0.203 3.925 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.196 -0.276 6.154 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.075 -1.375 5.110 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.522 -0.851 4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.330 1.286 7.559 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.654 0.014 5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.465 2.145 8.497 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.627 1.517 7.443 1.00 0.00 H new ATOM 340 N LYS A 45 2.536 2.714 3.976 1.00 0.00 N ATOM 341 CA LYS A 45 2.710 4.158 4.243 1.00 0.00 C ATOM 342 C LYS A 45 3.560 4.893 3.197 1.00 0.00 C ATOM 343 O LYS A 45 3.100 5.900 2.658 1.00 0.00 O ATOM 344 CB LYS A 45 3.325 4.317 5.650 1.00 0.00 C ATOM 345 CG LYS A 45 3.435 5.781 6.105 1.00 0.00 C ATOM 346 CD LYS A 45 4.010 5.864 7.526 1.00 0.00 C ATOM 347 CE LYS A 45 4.106 7.326 7.975 1.00 0.00 C ATOM 348 NZ LYS A 45 4.669 7.441 9.346 1.00 0.00 N ATOM 0 H LYS A 45 3.281 2.319 3.401 1.00 0.00 H new ATOM 0 HA LYS A 45 1.726 4.623 4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.718 3.765 6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.317 3.866 5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.073 6.335 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.452 6.251 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.377 5.305 8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.997 5.402 7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.732 7.882 7.276 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.116 7.781 7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.720 8.444 9.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.058 6.931 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.624 7.029 9.365 1.00 0.00 H new ATOM 362 N CYS A 46 4.775 4.415 2.916 1.00 0.00 N ATOM 363 CA CYS A 46 5.775 5.096 2.083 1.00 0.00 C ATOM 364 C CYS A 46 5.506 5.030 0.562 1.00 0.00 C ATOM 365 O CYS A 46 5.797 6.000 -0.139 1.00 0.00 O ATOM 366 CB CYS A 46 7.182 4.592 2.469 1.00 0.00 C ATOM 367 SG CYS A 46 7.215 2.861 3.020 1.00 0.00 S ATOM 0 H CYS A 46 5.102 3.517 3.272 1.00 0.00 H new ATOM 0 HA CYS A 46 5.702 6.162 2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.846 4.703 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.579 5.224 3.263 1.00 0.00 H new ATOM 372 N LYS A 47 4.882 3.947 0.068 1.00 0.00 N ATOM 373 CA LYS A 47 4.234 3.775 -1.259 1.00 0.00 C ATOM 374 C LYS A 47 4.967 4.295 -2.520 1.00 0.00 C ATOM 375 O LYS A 47 4.326 4.558 -3.539 1.00 0.00 O ATOM 376 CB LYS A 47 2.764 4.243 -1.161 1.00 0.00 C ATOM 377 CG LYS A 47 2.606 5.737 -0.837 1.00 0.00 C ATOM 378 CD LYS A 47 1.134 6.159 -0.801 1.00 0.00 C ATOM 379 CE LYS A 47 0.951 7.514 -0.104 1.00 0.00 C ATOM 380 NZ LYS A 47 1.052 7.392 1.375 1.00 0.00 N ATOM 0 H LYS A 47 4.808 3.096 0.626 1.00 0.00 H new ATOM 0 HA LYS A 47 4.293 2.705 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.262 4.031 -2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.258 3.659 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.069 5.951 0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.136 6.329 -1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.747 6.217 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.550 5.400 -0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.706 8.213 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.021 7.931 -0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.957 8.333 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.294 6.772 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.976 6.986 1.628 1.00 0.00 H new ATOM 394 N GLN A 48 6.297 4.428 -2.492 1.00 0.00 N ATOM 395 CA GLN A 48 7.099 4.862 -3.652 1.00 0.00 C ATOM 396 C GLN A 48 7.105 3.810 -4.792 1.00 0.00 C ATOM 397 O GLN A 48 6.992 2.616 -4.494 1.00 0.00 O ATOM 398 CB GLN A 48 8.537 5.195 -3.205 1.00 0.00 C ATOM 399 CG GLN A 48 8.637 6.294 -2.133 1.00 0.00 C ATOM 400 CD GLN A 48 7.961 7.599 -2.555 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.429 8.322 -3.426 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.831 7.943 -1.976 1.00 0.00 N ATOM 0 H GLN A 48 6.856 4.237 -1.660 1.00 0.00 H new ATOM 0 HA GLN A 48 6.633 5.760 -4.057 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.003 4.288 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.112 5.504 -4.078 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.181 5.937 -1.210 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.687 6.488 -1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.429 7.351 -1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.356 8.802 -2.254 1.00 0.00 H new ATOM 411 N PRO A 49 7.282 4.204 -6.077 1.00 0.00 N ATOM 412 CA PRO A 49 7.061 3.357 -7.265 1.00 0.00 C ATOM 413 C PRO A 49 7.740 1.975 -7.350 1.00 0.00 C ATOM 414 O PRO A 49 7.261 1.124 -8.104 1.00 0.00 O ATOM 415 CB PRO A 49 7.491 4.212 -8.461 1.00 0.00 C ATOM 416 CG PRO A 49 7.195 5.632 -7.999 1.00 0.00 C ATOM 417 CD PRO A 49 7.526 5.581 -6.510 1.00 0.00 C ATOM 0 HA PRO A 49 6.010 3.072 -7.228 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.547 4.076 -8.694 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.931 3.956 -9.361 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.808 6.364 -8.524 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.154 5.905 -8.173 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.563 5.865 -6.333 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.904 6.280 -5.950 1.00 0.00 H new ATOM 425 N GLY A 50 8.832 1.726 -6.615 1.00 0.00 N ATOM 426 CA GLY A 50 9.557 0.440 -6.637 1.00 0.00 C ATOM 427 C GLY A 50 10.296 0.059 -5.345 1.00 0.00 C ATOM 428 O GLY A 50 10.971 -0.970 -5.308 1.00 0.00 O ATOM 0 H GLY A 50 9.243 2.413 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.845 -0.351 -6.871 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.281 0.468 -7.451 1.00 0.00 H new ATOM 432 N HIS A 51 10.178 0.861 -4.280 1.00 0.00 N ATOM 433 CA HIS A 51 10.873 0.645 -3.000 1.00 0.00 C ATOM 434 C HIS A 51 10.472 -0.659 -2.278 1.00 0.00 C ATOM 435 O HIS A 51 11.257 -1.223 -1.515 1.00 0.00 O ATOM 436 CB HIS A 51 10.605 1.848 -2.078 1.00 0.00 C ATOM 437 CG HIS A 51 9.261 1.783 -1.383 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.014 1.755 -1.974 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.075 1.509 -0.055 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.109 1.454 -1.030 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.708 1.301 0.160 1.00 0.00 N ATOM 0 H HIS A 51 9.588 1.693 -4.281 1.00 0.00 H new ATOM 0 HA HIS A 51 11.934 0.547 -3.231 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.392 1.903 -1.326 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.659 2.765 -2.664 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.815 1.932 -2.958 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.849 1.462 0.697 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.048 1.350 -1.204 1.00 0.00 H new ATOM 449 N PHE A 52 9.239 -1.130 -2.489 1.00 0.00 N ATOM 450 CA PHE A 52 8.634 -2.228 -1.731 1.00 0.00 C ATOM 451 C PHE A 52 9.427 -3.534 -1.876 1.00 0.00 C ATOM 452 O PHE A 52 9.716 -4.173 -0.866 1.00 0.00 O ATOM 453 CB PHE A 52 7.154 -2.378 -2.120 1.00 0.00 C ATOM 454 CG PHE A 52 6.867 -2.404 -3.612 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.875 -3.620 -4.320 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.591 -1.202 -4.295 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.623 -3.632 -5.704 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.333 -1.217 -5.676 1.00 0.00 C ATOM 459 CZ PHE A 52 6.353 -2.432 -6.383 1.00 0.00 C ATOM 0 H PHE A 52 8.621 -0.750 -3.207 1.00 0.00 H new ATOM 0 HA PHE A 52 8.674 -1.984 -0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.772 -3.299 -1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.595 -1.555 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.075 -4.545 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.578 -0.267 -3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.637 -4.566 -6.246 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.119 -0.294 -6.195 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.161 -2.443 -7.446 1.00 0.00 H new ATOM 469 N SER A 53 9.900 -3.863 -3.080 1.00 0.00 N ATOM 470 CA SER A 53 10.738 -5.042 -3.369 1.00 0.00 C ATOM 471 C SER A 53 12.084 -5.093 -2.619 1.00 0.00 C ATOM 472 O SER A 53 12.784 -6.106 -2.689 1.00 0.00 O ATOM 473 CB SER A 53 11.000 -5.132 -4.878 1.00 0.00 C ATOM 474 OG SER A 53 9.775 -5.170 -5.595 1.00 0.00 O ATOM 0 H SER A 53 9.708 -3.303 -3.910 1.00 0.00 H new ATOM 0 HA SER A 53 10.165 -5.895 -3.006 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.591 -4.275 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.585 -6.025 -5.099 1.00 0.00 H new ATOM 0 HG SER A 53 9.960 -5.226 -6.556 1.00 0.00 H new ATOM 480 N LYS A 54 12.453 -4.023 -1.895 1.00 0.00 N ATOM 481 CA LYS A 54 13.666 -3.911 -1.065 1.00 0.00 C ATOM 482 C LYS A 54 13.418 -3.311 0.334 1.00 0.00 C ATOM 483 O LYS A 54 14.380 -2.947 1.015 1.00 0.00 O ATOM 484 CB LYS A 54 14.758 -3.163 -1.860 1.00 0.00 C ATOM 485 CG LYS A 54 14.390 -1.706 -2.205 1.00 0.00 C ATOM 486 CD LYS A 54 15.551 -0.927 -2.838 1.00 0.00 C ATOM 487 CE LYS A 54 15.944 -1.483 -4.216 1.00 0.00 C ATOM 488 NZ LYS A 54 17.058 -0.704 -4.819 1.00 0.00 N ATOM 0 H LYS A 54 11.889 -3.174 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 54 14.016 -4.920 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.682 -3.167 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.958 -3.706 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.542 -1.704 -2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.068 -1.194 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.270 0.121 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.415 -0.963 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.240 -2.527 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.080 -1.458 -4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 17.299 -1.105 -5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.765 0.287 -4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.890 -0.749 -4.196 1.00 0.00 H new ATOM 502 N GLN A 55 12.157 -3.204 0.778 1.00 0.00 N ATOM 503 CA GLN A 55 11.807 -2.718 2.124 1.00 0.00 C ATOM 504 C GLN A 55 10.510 -3.335 2.690 1.00 0.00 C ATOM 505 O GLN A 55 10.531 -3.907 3.782 1.00 0.00 O ATOM 506 CB GLN A 55 11.702 -1.181 2.089 1.00 0.00 C ATOM 507 CG GLN A 55 11.646 -0.580 3.502 1.00 0.00 C ATOM 508 CD GLN A 55 11.323 0.909 3.468 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.189 1.771 3.377 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.058 1.262 3.535 1.00 0.00 N ATOM 0 H GLN A 55 11.346 -3.453 0.212 1.00 0.00 H new ATOM 0 HA GLN A 55 12.602 -3.035 2.799 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.558 -0.770 1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.810 -0.890 1.535 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.892 -1.103 4.090 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.603 -0.734 4.001 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.333 0.549 3.611 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.802 2.249 3.511 1.00 0.00 H new ATOM 519 N CYS A 56 9.394 -3.232 1.957 1.00 0.00 N ATOM 520 CA CYS A 56 8.038 -3.551 2.435 1.00 0.00 C ATOM 521 C CYS A 56 7.498 -4.905 1.912 1.00 0.00 C ATOM 522 O CYS A 56 6.393 -5.327 2.276 1.00 0.00 O ATOM 523 CB CYS A 56 7.110 -2.380 2.061 1.00 0.00 C ATOM 524 SG CYS A 56 7.714 -0.820 2.770 1.00 0.00 S ATOM 0 H CYS A 56 9.407 -2.916 0.987 1.00 0.00 H new ATOM 0 HA CYS A 56 8.074 -3.674 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.049 -2.291 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.101 -2.581 2.421 1.00 0.00 H new ATOM 529 N ARG A 57 8.263 -5.576 1.042 1.00 0.00 N ATOM 530 CA ARG A 57 7.928 -6.837 0.351 1.00 0.00 C ATOM 531 C ARG A 57 9.170 -7.679 -0.010 1.00 0.00 C ATOM 532 O ARG A 57 9.102 -8.535 -0.895 1.00 0.00 O ATOM 533 CB ARG A 57 7.080 -6.484 -0.895 1.00 0.00 C ATOM 534 CG ARG A 57 6.039 -7.547 -1.298 1.00 0.00 C ATOM 535 CD ARG A 57 5.076 -7.956 -0.167 1.00 0.00 C ATOM 536 NE ARG A 57 4.547 -6.788 0.568 1.00 0.00 N ATOM 537 CZ ARG A 57 3.456 -6.097 0.307 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.633 -6.410 -0.651 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.156 -5.049 1.013 1.00 0.00 N ATOM 0 H ARG A 57 9.189 -5.236 0.783 1.00 0.00 H new ATOM 0 HA ARG A 57 7.355 -7.472 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.562 -5.543 -0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.751 -6.317 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.455 -7.167 -2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.563 -8.435 -1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.246 -8.525 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.595 -8.616 0.528 1.00 0.00 H new ATOM 0 HE ARG A 57 5.092 -6.480 1.374 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.820 -7.222 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.801 -5.843 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.767 -4.756 1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.310 -4.519 0.805 1.00 0.00 H new ATOM 553 N SER A 58 10.304 -7.416 0.654 1.00 0.00 N ATOM 554 CA SER A 58 11.612 -8.086 0.484 1.00 0.00 C ATOM 555 C SER A 58 11.537 -9.620 0.497 1.00 0.00 C ATOM 556 O SER A 58 12.149 -10.251 -0.399 1.00 0.00 O ATOM 557 CB SER A 58 12.583 -7.625 1.572 1.00 0.00 C ATOM 558 OG SER A 58 12.682 -6.209 1.562 1.00 0.00 O ATOM 559 OXT SER A 58 10.907 -10.191 1.415 1.00 0.00 O ATOM 0 H SER A 58 10.341 -6.688 1.367 1.00 0.00 H new ATOM 0 HA SER A 58 11.965 -7.796 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.239 -7.967 2.548 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.565 -8.068 1.407 1.00 0.00 H new ATOM 0 HG SER A 58 13.304 -5.920 2.262 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.569 0.470 3.480 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.805 0.988 1.990 1.00 0.00 ZN