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 110:sc= 3.82 USER MOD Set 1.2: A 46 CYS SG : rot 47:sc= 1.58 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.09 K(o=10,f=1.4!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.14 K(o=10,f=8) USER MOD Set 1.5: A 56 CYS SG : rot 133:sc= 1.72 USER MOD Set 2.1: A 24 CYS SG : rot 176:sc= 3.21 USER MOD Set 2.2: A 27 CYS SG : rot -170:sc= 1.08 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -0.237 K(o=4.9,f=2.7!) USER MOD Set 2.4: A 37 CYS SG : rot 168:sc= 0.827 USER MOD Single : A 22 GLN : amide:sc= -0.261 X(o=-0.26,f=0.18) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.0896 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) 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= 0.789 K(o=0.79,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+ 176:sc= 1.95 (180deg=1.93) USER MOD Single : A 48 GLN : amide:sc= 0.871 K(o=0.87,f=-0.072) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -6.932 0.160 -6.980 1.00 0.00 N ATOM 2 CA GLN A 22 -6.057 -0.877 -6.371 1.00 0.00 C ATOM 3 C GLN A 22 -6.783 -1.513 -5.167 1.00 0.00 C ATOM 4 O GLN A 22 -7.991 -1.320 -5.007 1.00 0.00 O ATOM 5 CB GLN A 22 -4.646 -0.319 -6.021 1.00 0.00 C ATOM 6 CG GLN A 22 -3.720 -0.027 -7.220 1.00 0.00 C ATOM 7 CD GLN A 22 -3.989 1.303 -7.918 1.00 0.00 C ATOM 8 OE1 GLN A 22 -5.033 1.514 -8.516 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.085 2.255 -7.870 1.00 0.00 N ATOM 0 HA GLN A 22 -5.870 -1.665 -7.100 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.772 0.602 -5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.146 -1.033 -5.366 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.686 -0.040 -6.876 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.824 -0.832 -7.947 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.206 2.100 -7.376 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.262 3.150 -8.327 1.00 0.00 H new ATOM 20 N THR A 23 -6.074 -2.267 -4.319 1.00 0.00 N ATOM 21 CA THR A 23 -6.621 -3.053 -3.192 1.00 0.00 C ATOM 22 C THR A 23 -5.917 -2.657 -1.892 1.00 0.00 C ATOM 23 O THR A 23 -4.718 -2.377 -1.905 1.00 0.00 O ATOM 24 CB THR A 23 -6.434 -4.558 -3.468 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.073 -4.891 -4.685 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.023 -5.480 -2.400 1.00 0.00 C ATOM 0 H THR A 23 -5.061 -2.354 -4.397 1.00 0.00 H new ATOM 0 HA THR A 23 -7.686 -2.845 -3.089 1.00 0.00 H new ATOM 0 HB THR A 23 -5.355 -4.713 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.955 -5.847 -4.865 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.844 -6.519 -2.678 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.549 -5.274 -1.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.096 -5.305 -2.320 1.00 0.00 H new ATOM 34 N CYS A 24 -6.651 -2.597 -0.778 1.00 0.00 N ATOM 35 CA CYS A 24 -6.167 -2.086 0.505 1.00 0.00 C ATOM 36 C CYS A 24 -5.033 -2.913 1.142 1.00 0.00 C ATOM 37 O CYS A 24 -5.014 -4.144 1.063 1.00 0.00 O ATOM 38 CB CYS A 24 -7.356 -2.025 1.466 1.00 0.00 C ATOM 39 SG CYS A 24 -6.910 -0.930 2.837 1.00 0.00 S ATOM 0 H CYS A 24 -7.621 -2.910 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.735 -1.104 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.242 -1.652 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.598 -3.021 1.837 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.933 -0.784 3.626 1.00 0.00 H new ATOM 44 N TYR A 25 -4.147 -2.228 1.872 1.00 0.00 N ATOM 45 CA TYR A 25 -3.180 -2.840 2.793 1.00 0.00 C ATOM 46 C TYR A 25 -3.807 -3.478 4.051 1.00 0.00 C ATOM 47 O TYR A 25 -3.147 -4.284 4.712 1.00 0.00 O ATOM 48 CB TYR A 25 -2.120 -1.797 3.196 1.00 0.00 C ATOM 49 CG TYR A 25 -2.479 -0.892 4.369 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.591 -0.028 4.306 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.708 -0.944 5.550 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.945 0.757 5.419 1.00 0.00 C ATOM 53 CE2 TYR A 25 -2.048 -0.144 6.659 1.00 0.00 C ATOM 54 CZ TYR A 25 -3.174 0.703 6.597 1.00 0.00 C ATOM 55 OH TYR A 25 -3.544 1.455 7.668 1.00 0.00 O ATOM 0 H TYR A 25 -4.080 -1.211 1.839 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.723 -3.666 2.247 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.197 -2.323 3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.911 -1.169 2.330 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.174 0.032 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.852 -1.601 5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.810 1.402 5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.447 -0.179 7.556 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.914 1.309 8.404 1.00 0.00 H new ATOM 65 N ASN A 26 -5.057 -3.131 4.398 1.00 0.00 N ATOM 66 CA ASN A 26 -5.664 -3.449 5.701 1.00 0.00 C ATOM 67 C ASN A 26 -7.153 -3.850 5.628 1.00 0.00 C ATOM 68 O ASN A 26 -7.555 -4.810 6.289 1.00 0.00 O ATOM 69 CB ASN A 26 -5.475 -2.214 6.601 1.00 0.00 C ATOM 70 CG ASN A 26 -6.073 -2.408 7.985 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.540 -3.121 8.824 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.198 -1.788 8.270 1.00 0.00 N ATOM 0 H ASN A 26 -5.681 -2.617 3.776 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.165 -4.330 6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.411 -1.996 6.695 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.937 -1.348 6.127 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.624 -1.902 9.189 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.644 -1.193 7.571 1.00 0.00 H new ATOM 79 N CYS A 27 -7.967 -3.146 4.834 1.00 0.00 N ATOM 80 CA CYS A 27 -9.420 -3.344 4.755 1.00 0.00 C ATOM 81 C CYS A 27 -9.836 -4.659 4.055 1.00 0.00 C ATOM 82 O CYS A 27 -10.987 -5.085 4.187 1.00 0.00 O ATOM 83 CB CYS A 27 -10.044 -2.134 4.035 1.00 0.00 C ATOM 84 SG CYS A 27 -9.692 -0.585 4.919 1.00 0.00 S ATOM 0 H CYS A 27 -7.629 -2.408 4.216 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.792 -3.427 5.776 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.654 -2.072 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.122 -2.272 3.955 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.401 0.377 4.407 1.00 0.00 H new ATOM 89 N GLY A 28 -8.930 -5.294 3.298 1.00 0.00 N ATOM 90 CA GLY A 28 -9.237 -6.466 2.464 1.00 0.00 C ATOM 91 C GLY A 28 -10.243 -6.161 1.344 1.00 0.00 C ATOM 92 O GLY A 28 -11.108 -6.989 1.042 1.00 0.00 O ATOM 0 H GLY A 28 -7.953 -5.006 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.314 -6.842 2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.635 -7.260 3.096 1.00 0.00 H new ATOM 96 N LYS A 29 -10.160 -4.956 0.760 1.00 0.00 N ATOM 97 CA LYS A 29 -11.156 -4.365 -0.153 1.00 0.00 C ATOM 98 C LYS A 29 -10.511 -3.831 -1.443 1.00 0.00 C ATOM 99 O LYS A 29 -9.440 -3.224 -1.360 1.00 0.00 O ATOM 100 CB LYS A 29 -11.856 -3.195 0.569 1.00 0.00 C ATOM 101 CG LYS A 29 -13.009 -3.604 1.499 1.00 0.00 C ATOM 102 CD LYS A 29 -14.294 -4.044 0.776 1.00 0.00 C ATOM 103 CE LYS A 29 -14.893 -2.924 -0.091 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.201 -3.319 -0.676 1.00 0.00 N ATOM 0 H LYS A 29 -9.363 -4.338 0.916 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.866 -5.145 -0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.113 -2.651 1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.241 -2.503 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.670 -4.420 2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.246 -2.764 2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.077 -4.908 0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.031 -4.363 1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.021 -2.026 0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.198 -2.673 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.573 -2.538 -1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.074 -4.161 -1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.872 -3.534 0.089 1.00 0.00 H new ATOM 118 N PRO A 30 -11.173 -3.970 -2.609 1.00 0.00 N ATOM 119 CA PRO A 30 -10.848 -3.225 -3.828 1.00 0.00 C ATOM 120 C PRO A 30 -11.280 -1.749 -3.698 1.00 0.00 C ATOM 121 O PRO A 30 -11.649 -1.287 -2.611 1.00 0.00 O ATOM 122 CB PRO A 30 -11.595 -3.974 -4.940 1.00 0.00 C ATOM 123 CG PRO A 30 -12.867 -4.445 -4.240 1.00 0.00 C ATOM 124 CD PRO A 30 -12.378 -4.769 -2.829 1.00 0.00 C ATOM 0 HA PRO A 30 -9.779 -3.182 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.817 -3.324 -5.786 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.012 -4.811 -5.325 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.635 -3.672 -4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.298 -5.319 -4.729 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.142 -4.529 -2.090 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.161 -5.832 -2.729 1.00 0.00 H new ATOM 132 N GLY A 31 -11.234 -0.985 -4.795 1.00 0.00 N ATOM 133 CA GLY A 31 -11.630 0.432 -4.815 1.00 0.00 C ATOM 134 C GLY A 31 -10.751 1.319 -3.925 1.00 0.00 C ATOM 135 O GLY A 31 -11.226 2.313 -3.367 1.00 0.00 O ATOM 0 H GLY A 31 -10.919 -1.332 -5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.586 0.800 -5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.667 0.517 -4.490 1.00 0.00 H new ATOM 139 N HIS A 32 -9.484 0.934 -3.757 1.00 0.00 N ATOM 140 CA HIS A 32 -8.543 1.524 -2.806 1.00 0.00 C ATOM 141 C HIS A 32 -7.348 2.185 -3.501 1.00 0.00 C ATOM 142 O HIS A 32 -6.882 1.742 -4.554 1.00 0.00 O ATOM 143 CB HIS A 32 -8.101 0.453 -1.799 1.00 0.00 C ATOM 144 CG HIS A 32 -8.924 0.473 -0.541 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.193 -0.033 -0.372 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.544 1.016 0.655 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.560 0.190 0.903 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.575 0.814 1.581 1.00 0.00 N ATOM 0 H HIS A 32 -9.072 0.175 -4.300 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.051 2.326 -2.270 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.176 -0.531 -2.263 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.052 0.607 -1.546 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.755 -0.495 -1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.607 1.516 0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.513 -0.092 1.326 1.00 0.00 H new ATOM 156 N LEU A 33 -6.876 3.263 -2.878 1.00 0.00 N ATOM 157 CA LEU A 33 -5.850 4.203 -3.329 1.00 0.00 C ATOM 158 C LEU A 33 -5.225 4.886 -2.095 1.00 0.00 C ATOM 159 O LEU A 33 -5.745 4.766 -0.982 1.00 0.00 O ATOM 160 CB LEU A 33 -6.516 5.286 -4.215 1.00 0.00 C ATOM 161 CG LEU A 33 -7.032 4.843 -5.597 1.00 0.00 C ATOM 162 CD1 LEU A 33 -7.731 6.017 -6.282 1.00 0.00 C ATOM 163 CD2 LEU A 33 -5.897 4.370 -6.509 1.00 0.00 C ATOM 0 H LEU A 33 -7.235 3.525 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.083 3.676 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.354 5.708 -3.660 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.796 6.090 -4.365 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.720 4.013 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.096 5.703 -7.260 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.571 6.348 -5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.026 6.839 -6.405 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.307 4.067 -7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.186 5.183 -6.656 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.389 3.523 -6.048 1.00 0.00 H new ATOM 175 N SER A 34 -4.185 5.696 -2.309 1.00 0.00 N ATOM 176 CA SER A 34 -3.648 6.654 -1.323 1.00 0.00 C ATOM 177 C SER A 34 -4.676 7.673 -0.789 1.00 0.00 C ATOM 178 O SER A 34 -4.463 8.278 0.264 1.00 0.00 O ATOM 179 CB SER A 34 -2.472 7.405 -1.953 1.00 0.00 C ATOM 180 OG SER A 34 -2.872 8.024 -3.168 1.00 0.00 O ATOM 0 H SER A 34 -3.676 5.709 -3.193 1.00 0.00 H new ATOM 0 HA SER A 34 -3.340 6.064 -0.460 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.100 8.159 -1.259 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.651 6.714 -2.143 1.00 0.00 H new ATOM 0 HG SER A 34 -2.110 8.502 -3.558 1.00 0.00 H new ATOM 186 N SER A 35 -5.800 7.857 -1.492 1.00 0.00 N ATOM 187 CA SER A 35 -6.951 8.686 -1.093 1.00 0.00 C ATOM 188 C SER A 35 -8.053 7.912 -0.343 1.00 0.00 C ATOM 189 O SER A 35 -9.038 8.516 0.090 1.00 0.00 O ATOM 190 CB SER A 35 -7.539 9.350 -2.344 1.00 0.00 C ATOM 191 OG SER A 35 -7.908 8.370 -3.303 1.00 0.00 O ATOM 0 H SER A 35 -5.942 7.412 -2.399 1.00 0.00 H new ATOM 0 HA SER A 35 -6.578 9.429 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.410 9.946 -2.071 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.809 10.034 -2.777 1.00 0.00 H new ATOM 0 HG SER A 35 -8.283 8.811 -4.094 1.00 0.00 H new ATOM 197 N GLN A 36 -7.891 6.595 -0.152 1.00 0.00 N ATOM 198 CA GLN A 36 -8.852 5.709 0.529 1.00 0.00 C ATOM 199 C GLN A 36 -8.273 5.146 1.845 1.00 0.00 C ATOM 200 O GLN A 36 -8.983 5.103 2.853 1.00 0.00 O ATOM 201 CB GLN A 36 -9.241 4.575 -0.439 1.00 0.00 C ATOM 202 CG GLN A 36 -10.529 3.831 -0.054 1.00 0.00 C ATOM 203 CD GLN A 36 -11.790 4.604 -0.434 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.282 5.453 0.299 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.362 4.345 -1.591 1.00 0.00 N ATOM 0 H GLN A 36 -7.061 6.099 -0.477 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.739 6.281 0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.361 4.992 -1.439 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.422 3.858 -0.488 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.542 2.858 -0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.530 3.647 1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.963 3.640 -2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.205 4.849 -1.868 1.00 0.00 H new ATOM 214 N CYS A 37 -6.977 4.806 1.843 1.00 0.00 N ATOM 215 CA CYS A 37 -6.168 4.402 2.999 1.00 0.00 C ATOM 216 C CYS A 37 -4.730 4.950 2.883 1.00 0.00 C ATOM 217 O CYS A 37 -4.327 5.476 1.842 1.00 0.00 O ATOM 218 CB CYS A 37 -6.153 2.864 3.099 1.00 0.00 C ATOM 219 SG CYS A 37 -7.541 2.275 4.107 1.00 0.00 S ATOM 0 H CYS A 37 -6.433 4.806 0.980 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.611 4.819 3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.211 2.429 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.212 2.532 3.537 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.667 0.989 3.963 1.00 0.00 H new ATOM 224 N ARG A 38 -3.936 4.784 3.952 1.00 0.00 N ATOM 225 CA ARG A 38 -2.518 5.185 4.027 1.00 0.00 C ATOM 226 C ARG A 38 -1.655 4.622 2.890 1.00 0.00 C ATOM 227 O ARG A 38 -0.742 5.314 2.432 1.00 0.00 O ATOM 228 CB ARG A 38 -1.942 4.800 5.403 1.00 0.00 C ATOM 229 CG ARG A 38 -2.519 5.648 6.555 1.00 0.00 C ATOM 230 CD ARG A 38 -3.261 4.832 7.624 1.00 0.00 C ATOM 231 NE ARG A 38 -4.539 4.262 7.142 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.706 4.878 7.064 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.860 6.124 7.415 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.757 4.261 6.608 1.00 0.00 N ATOM 0 H ARG A 38 -4.270 4.355 4.815 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.488 6.268 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.148 3.747 5.595 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.858 4.914 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.706 6.196 7.031 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.202 6.389 6.140 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.616 4.023 7.966 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.457 5.469 8.486 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.517 3.289 6.837 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.064 6.658 7.764 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.777 6.565 7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.687 3.290 6.305 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.651 4.749 6.553 1.00 0.00 H new ATOM 248 N ALA A 39 -1.968 3.423 2.397 1.00 0.00 N ATOM 249 CA ALA A 39 -1.434 2.855 1.155 1.00 0.00 C ATOM 250 C ALA A 39 -2.342 1.730 0.602 1.00 0.00 C ATOM 251 O ALA A 39 -3.092 1.113 1.366 1.00 0.00 O ATOM 252 CB ALA A 39 -0.033 2.291 1.444 1.00 0.00 C ATOM 0 H ALA A 39 -2.623 2.798 2.867 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.390 3.641 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.382 1.863 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.616 3.092 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.103 1.517 2.208 1.00 0.00 H new ATOM 258 N PRO A 40 -2.243 1.390 -0.699 1.00 0.00 N ATOM 259 CA PRO A 40 -2.662 0.083 -1.205 1.00 0.00 C ATOM 260 C PRO A 40 -1.689 -1.022 -0.744 1.00 0.00 C ATOM 261 O PRO A 40 -0.588 -0.740 -0.265 1.00 0.00 O ATOM 262 CB PRO A 40 -2.675 0.246 -2.729 1.00 0.00 C ATOM 263 CG PRO A 40 -1.547 1.247 -2.980 1.00 0.00 C ATOM 264 CD PRO A 40 -1.604 2.165 -1.758 1.00 0.00 C ATOM 0 HA PRO A 40 -3.639 -0.222 -0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.494 -0.701 -3.237 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.634 0.621 -3.086 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.581 0.750 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.701 1.801 -3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.604 2.481 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.172 3.069 -1.976 1.00 0.00 H new ATOM 272 N LYS A 41 -2.068 -2.293 -0.939 1.00 0.00 N ATOM 273 CA LYS A 41 -1.362 -3.514 -0.486 1.00 0.00 C ATOM 274 C LYS A 41 0.116 -3.627 -0.896 1.00 0.00 C ATOM 275 O LYS A 41 0.872 -4.371 -0.271 1.00 0.00 O ATOM 276 CB LYS A 41 -2.178 -4.736 -0.949 1.00 0.00 C ATOM 277 CG LYS A 41 -1.846 -6.022 -0.174 1.00 0.00 C ATOM 278 CD LYS A 41 -2.810 -7.156 -0.561 1.00 0.00 C ATOM 279 CE LYS A 41 -2.448 -8.492 0.107 1.00 0.00 C ATOM 280 NZ LYS A 41 -2.669 -8.476 1.578 1.00 0.00 N ATOM 0 H LYS A 41 -2.924 -2.516 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.306 -3.461 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.240 -4.518 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.997 -4.903 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.820 -6.324 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.911 -5.833 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.825 -6.877 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.802 -7.281 -1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.044 -9.289 -0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.403 -8.724 -0.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.409 -9.400 1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.081 -7.735 2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.671 -8.282 1.776 1.00 0.00 H new ATOM 294 N VAL A 42 0.547 -2.865 -1.901 1.00 0.00 N ATOM 295 CA VAL A 42 1.956 -2.662 -2.298 1.00 0.00 C ATOM 296 C VAL A 42 2.852 -2.244 -1.115 1.00 0.00 C ATOM 297 O VAL A 42 4.022 -2.628 -1.064 1.00 0.00 O ATOM 298 CB VAL A 42 2.025 -1.596 -3.418 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.446 -1.385 -3.947 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.146 -1.974 -4.621 1.00 0.00 C ATOM 0 H VAL A 42 -0.100 -2.345 -2.493 1.00 0.00 H new ATOM 0 HA VAL A 42 2.336 -3.617 -2.661 1.00 0.00 H new ATOM 0 HB VAL A 42 1.666 -0.678 -2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.434 -0.627 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.092 -1.056 -3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.825 -2.322 -4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.222 -1.200 -5.385 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.483 -2.925 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.109 -2.065 -4.299 1.00 0.00 H new ATOM 310 N CYS A 43 2.298 -1.497 -0.155 1.00 0.00 N ATOM 311 CA CYS A 43 2.987 -0.917 0.998 1.00 0.00 C ATOM 312 C CYS A 43 2.031 -0.828 2.218 1.00 0.00 C ATOM 313 O CYS A 43 1.018 -1.524 2.295 1.00 0.00 O ATOM 314 CB CYS A 43 3.527 0.450 0.533 1.00 0.00 C ATOM 315 SG CYS A 43 4.751 1.123 1.691 1.00 0.00 S ATOM 0 H CYS A 43 1.304 -1.270 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 43 3.817 -1.534 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.979 0.345 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.699 1.152 0.431 1.00 0.00 H new ATOM 0 HG CYS A 43 5.931 1.083 1.147 1.00 0.00 H new ATOM 320 N PHE A 44 2.372 0.042 3.167 1.00 0.00 N ATOM 321 CA PHE A 44 1.567 0.467 4.317 1.00 0.00 C ATOM 322 C PHE A 44 1.674 1.984 4.597 1.00 0.00 C ATOM 323 O PHE A 44 0.865 2.520 5.358 1.00 0.00 O ATOM 324 CB PHE A 44 1.993 -0.343 5.554 1.00 0.00 C ATOM 325 CG PHE A 44 3.362 0.023 6.108 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.534 -0.477 5.504 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.467 0.883 7.218 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.797 -0.112 6.002 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.731 1.246 7.718 1.00 0.00 C ATOM 330 CZ PHE A 44 5.897 0.749 7.109 1.00 0.00 C ATOM 0 H PHE A 44 3.282 0.503 3.154 1.00 0.00 H new ATOM 0 HA PHE A 44 0.520 0.274 4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.249 -0.203 6.338 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.990 -1.402 5.297 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.461 -1.142 4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.573 1.266 7.688 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.692 -0.494 5.533 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.806 1.906 8.569 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.868 1.028 7.491 1.00 0.00 H new ATOM 340 N LYS A 45 2.661 2.678 3.999 1.00 0.00 N ATOM 341 CA LYS A 45 3.006 4.083 4.296 1.00 0.00 C ATOM 342 C LYS A 45 3.717 4.783 3.130 1.00 0.00 C ATOM 343 O LYS A 45 3.188 5.754 2.587 1.00 0.00 O ATOM 344 CB LYS A 45 3.888 4.080 5.563 1.00 0.00 C ATOM 345 CG LYS A 45 4.379 5.473 5.996 1.00 0.00 C ATOM 346 CD LYS A 45 5.285 5.417 7.236 1.00 0.00 C ATOM 347 CE LYS A 45 6.607 4.685 6.952 1.00 0.00 C ATOM 348 NZ LYS A 45 7.522 4.729 8.124 1.00 0.00 N ATOM 0 H LYS A 45 3.255 2.268 3.279 1.00 0.00 H new ATOM 0 HA LYS A 45 2.090 4.652 4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.324 3.635 6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.753 3.441 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.923 5.935 5.173 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.519 6.109 6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.498 6.431 7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.759 4.913 8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.400 3.647 6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.097 5.139 6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.403 4.226 7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.739 5.719 8.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.064 4.273 8.939 1.00 0.00 H new ATOM 362 N CYS A 46 4.906 4.305 2.759 1.00 0.00 N ATOM 363 CA CYS A 46 5.844 4.952 1.837 1.00 0.00 C ATOM 364 C CYS A 46 5.406 4.903 0.357 1.00 0.00 C ATOM 365 O CYS A 46 5.595 5.887 -0.360 1.00 0.00 O ATOM 366 CB CYS A 46 7.265 4.375 2.045 1.00 0.00 C ATOM 367 SG CYS A 46 7.346 2.897 3.109 1.00 0.00 S ATOM 0 H CYS A 46 5.259 3.414 3.109 1.00 0.00 H new ATOM 0 HA CYS A 46 5.851 6.014 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.687 4.127 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.897 5.151 2.477 1.00 0.00 H new ATOM 0 HG CYS A 46 6.424 2.053 2.751 1.00 0.00 H new ATOM 372 N LYS A 47 4.773 3.799 -0.077 1.00 0.00 N ATOM 373 CA LYS A 47 4.064 3.582 -1.364 1.00 0.00 C ATOM 374 C LYS A 47 4.731 4.092 -2.665 1.00 0.00 C ATOM 375 O LYS A 47 4.044 4.309 -3.663 1.00 0.00 O ATOM 376 CB LYS A 47 2.587 4.013 -1.204 1.00 0.00 C ATOM 377 CG LYS A 47 2.402 5.510 -0.902 1.00 0.00 C ATOM 378 CD LYS A 47 0.924 5.881 -0.731 1.00 0.00 C ATOM 379 CE LYS A 47 0.783 7.265 -0.079 1.00 0.00 C ATOM 380 NZ LYS A 47 1.057 7.218 1.382 1.00 0.00 N ATOM 0 H LYS A 47 4.737 2.963 0.506 1.00 0.00 H new ATOM 0 HA LYS A 47 4.130 2.510 -1.548 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.046 3.768 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.135 3.432 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.948 5.767 0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.833 6.099 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.429 5.879 -1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.425 5.132 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.471 7.963 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.224 7.645 -0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.018 8.181 1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.343 6.625 1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.002 6.816 1.545 1.00 0.00 H new ATOM 394 N GLN A 48 6.057 4.263 -2.687 1.00 0.00 N ATOM 395 CA GLN A 48 6.810 4.672 -3.886 1.00 0.00 C ATOM 396 C GLN A 48 6.828 3.563 -4.969 1.00 0.00 C ATOM 397 O GLN A 48 6.790 2.382 -4.603 1.00 0.00 O ATOM 398 CB GLN A 48 8.247 5.076 -3.497 1.00 0.00 C ATOM 399 CG GLN A 48 8.338 6.220 -2.472 1.00 0.00 C ATOM 400 CD GLN A 48 7.594 7.479 -2.918 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.998 8.183 -3.835 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.477 7.803 -2.303 1.00 0.00 N ATOM 0 H GLN A 48 6.647 4.121 -1.867 1.00 0.00 H new ATOM 0 HA GLN A 48 6.301 5.533 -4.319 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.759 4.203 -3.093 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.784 5.371 -4.399 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.930 5.881 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.386 6.465 -2.301 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.130 7.225 -1.538 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.958 8.632 -2.591 1.00 0.00 H new ATOM 411 N PRO A 49 6.936 3.898 -6.276 1.00 0.00 N ATOM 412 CA PRO A 49 6.724 2.978 -7.411 1.00 0.00 C ATOM 413 C PRO A 49 7.481 1.635 -7.446 1.00 0.00 C ATOM 414 O PRO A 49 7.030 0.720 -8.140 1.00 0.00 O ATOM 415 CB PRO A 49 7.063 3.792 -8.664 1.00 0.00 C ATOM 416 CG PRO A 49 6.705 5.217 -8.265 1.00 0.00 C ATOM 417 CD PRO A 49 7.088 5.261 -6.789 1.00 0.00 C ATOM 0 HA PRO A 49 5.693 2.636 -7.325 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.116 3.701 -8.929 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.487 3.459 -9.528 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.259 5.952 -8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.645 5.425 -8.414 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.113 5.609 -6.665 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.448 5.954 -6.243 1.00 0.00 H new ATOM 425 N GLY A 50 8.609 1.491 -6.739 1.00 0.00 N ATOM 426 CA GLY A 50 9.418 0.257 -6.733 1.00 0.00 C ATOM 427 C GLY A 50 10.198 -0.039 -5.443 1.00 0.00 C ATOM 428 O GLY A 50 10.920 -1.034 -5.382 1.00 0.00 O ATOM 0 H GLY A 50 8.992 2.230 -6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.757 -0.586 -6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.128 0.310 -7.558 1.00 0.00 H new ATOM 432 N HIS A 51 10.066 0.798 -4.405 1.00 0.00 N ATOM 433 CA HIS A 51 10.803 0.661 -3.136 1.00 0.00 C ATOM 434 C HIS A 51 10.497 -0.643 -2.370 1.00 0.00 C ATOM 435 O HIS A 51 11.347 -1.162 -1.642 1.00 0.00 O ATOM 436 CB HIS A 51 10.494 1.875 -2.241 1.00 0.00 C ATOM 437 CG HIS A 51 9.173 1.778 -1.505 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.912 1.674 -2.058 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.032 1.587 -0.157 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.044 1.406 -1.070 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.677 1.357 0.112 1.00 0.00 N ATOM 0 H HIS A 51 9.437 1.601 -4.421 1.00 0.00 H new ATOM 0 HA HIS A 51 11.862 0.618 -3.391 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.297 1.990 -1.512 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.490 2.775 -2.856 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.680 1.782 -3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.828 1.610 0.573 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.984 1.251 -1.207 1.00 0.00 H new ATOM 449 N PHE A 52 9.273 -1.164 -2.513 1.00 0.00 N ATOM 450 CA PHE A 52 8.732 -2.254 -1.701 1.00 0.00 C ATOM 451 C PHE A 52 9.559 -3.541 -1.817 1.00 0.00 C ATOM 452 O PHE A 52 9.874 -4.150 -0.797 1.00 0.00 O ATOM 453 CB PHE A 52 7.250 -2.469 -2.047 1.00 0.00 C ATOM 454 CG PHE A 52 6.949 -2.722 -3.516 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.705 -1.640 -4.386 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.905 -4.038 -4.014 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.427 -1.875 -5.744 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.632 -4.271 -5.374 1.00 0.00 C ATOM 459 CZ PHE A 52 6.393 -3.190 -6.239 1.00 0.00 C ATOM 0 H PHE A 52 8.615 -0.828 -3.217 1.00 0.00 H new ATOM 0 HA PHE A 52 8.800 -1.967 -0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.879 -3.314 -1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.689 -1.591 -1.725 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.732 -0.628 -4.009 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.081 -4.871 -3.350 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.239 -1.044 -6.408 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.606 -5.282 -5.754 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.183 -3.369 -7.283 1.00 0.00 H new ATOM 469 N SER A 53 10.029 -3.890 -3.018 1.00 0.00 N ATOM 470 CA SER A 53 10.905 -5.047 -3.280 1.00 0.00 C ATOM 471 C SER A 53 12.244 -5.036 -2.517 1.00 0.00 C ATOM 472 O SER A 53 12.951 -6.045 -2.517 1.00 0.00 O ATOM 473 CB SER A 53 11.199 -5.142 -4.783 1.00 0.00 C ATOM 474 OG SER A 53 9.992 -5.215 -5.527 1.00 0.00 O ATOM 0 H SER A 53 9.807 -3.363 -3.863 1.00 0.00 H new ATOM 0 HA SER A 53 10.352 -5.913 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.776 -4.274 -5.101 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.810 -6.022 -4.984 1.00 0.00 H new ATOM 0 HG SER A 53 10.200 -5.273 -6.483 1.00 0.00 H new ATOM 480 N LYS A 54 12.596 -3.913 -1.870 1.00 0.00 N ATOM 481 CA LYS A 54 13.842 -3.684 -1.118 1.00 0.00 C ATOM 482 C LYS A 54 13.599 -3.179 0.320 1.00 0.00 C ATOM 483 O LYS A 54 14.566 -2.839 1.007 1.00 0.00 O ATOM 484 CB LYS A 54 14.735 -2.698 -1.905 1.00 0.00 C ATOM 485 CG LYS A 54 15.053 -3.092 -3.362 1.00 0.00 C ATOM 486 CD LYS A 54 15.891 -4.375 -3.479 1.00 0.00 C ATOM 487 CE LYS A 54 16.090 -4.729 -4.958 1.00 0.00 C ATOM 488 NZ LYS A 54 16.857 -5.992 -5.118 1.00 0.00 N ATOM 0 H LYS A 54 11.986 -3.096 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 54 14.347 -4.644 -1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.248 -1.723 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.676 -2.582 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 54 14.118 -3.227 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.587 -2.273 -3.844 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.858 -4.235 -2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.392 -5.195 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.119 -4.828 -5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.616 -3.917 -5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.973 -6.202 -6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.793 -5.888 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 16.342 -6.771 -4.660 1.00 0.00 H new ATOM 502 N GLN A 55 12.342 -3.117 0.785 1.00 0.00 N ATOM 503 CA GLN A 55 11.998 -2.671 2.145 1.00 0.00 C ATOM 504 C GLN A 55 10.710 -3.317 2.698 1.00 0.00 C ATOM 505 O GLN A 55 10.753 -3.982 3.735 1.00 0.00 O ATOM 506 CB GLN A 55 11.882 -1.133 2.142 1.00 0.00 C ATOM 507 CG GLN A 55 11.777 -0.555 3.562 1.00 0.00 C ATOM 508 CD GLN A 55 11.497 0.944 3.534 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.391 1.783 3.527 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.242 1.333 3.512 1.00 0.00 N ATOM 0 H GLN A 55 11.530 -3.376 0.225 1.00 0.00 H new ATOM 0 HA GLN A 55 12.795 -2.996 2.814 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.751 -0.706 1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.005 -0.838 1.566 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.982 -1.065 4.106 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.705 -0.743 4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.493 0.640 3.518 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.017 2.328 3.489 1.00 0.00 H new ATOM 519 N CYS A 56 9.573 -3.128 2.018 1.00 0.00 N ATOM 520 CA CYS A 56 8.228 -3.458 2.517 1.00 0.00 C ATOM 521 C CYS A 56 7.701 -4.836 2.042 1.00 0.00 C ATOM 522 O CYS A 56 6.614 -5.266 2.441 1.00 0.00 O ATOM 523 CB CYS A 56 7.278 -2.316 2.113 1.00 0.00 C ATOM 524 SG CYS A 56 7.886 -0.724 2.747 1.00 0.00 S ATOM 0 H CYS A 56 9.560 -2.730 1.079 1.00 0.00 H new ATOM 0 HA CYS A 56 8.280 -3.550 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.193 -2.273 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.279 -2.511 2.503 1.00 0.00 H new ATOM 0 HG CYS A 56 7.850 0.164 1.798 1.00 0.00 H new ATOM 529 N ARG A 57 8.458 -5.519 1.170 1.00 0.00 N ATOM 530 CA ARG A 57 8.115 -6.796 0.515 1.00 0.00 C ATOM 531 C ARG A 57 9.352 -7.639 0.136 1.00 0.00 C ATOM 532 O ARG A 57 9.262 -8.514 -0.728 1.00 0.00 O ATOM 533 CB ARG A 57 7.234 -6.475 -0.717 1.00 0.00 C ATOM 534 CG ARG A 57 6.190 -7.551 -1.075 1.00 0.00 C ATOM 535 CD ARG A 57 5.251 -7.936 0.082 1.00 0.00 C ATOM 536 NE ARG A 57 4.718 -6.753 0.791 1.00 0.00 N ATOM 537 CZ ARG A 57 3.604 -6.094 0.533 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.772 -6.447 -0.402 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.290 -5.039 1.222 1.00 0.00 N ATOM 0 H ARG A 57 9.377 -5.179 0.886 1.00 0.00 H new ATOM 0 HA ARG A 57 7.566 -7.419 1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.715 -5.534 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.884 -6.321 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.589 -7.193 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.711 -8.445 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.422 -8.527 -0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.789 -8.568 0.788 1.00 0.00 H new ATOM 0 HE ARG A 57 5.277 -6.406 1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.968 -7.267 -0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.924 -5.903 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.906 -4.715 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.428 -4.534 1.017 1.00 0.00 H new ATOM 553 N SER A 58 10.504 -7.355 0.758 1.00 0.00 N ATOM 554 CA SER A 58 11.810 -8.020 0.557 1.00 0.00 C ATOM 555 C SER A 58 11.748 -9.555 0.589 1.00 0.00 C ATOM 556 O SER A 58 12.331 -10.191 -0.318 1.00 0.00 O ATOM 557 CB SER A 58 12.812 -7.538 1.607 1.00 0.00 C ATOM 558 OG SER A 58 12.907 -6.122 1.568 1.00 0.00 O ATOM 559 OXT SER A 58 11.154 -10.118 1.538 1.00 0.00 O ATOM 0 H SER A 58 10.559 -6.613 1.456 1.00 0.00 H new ATOM 0 HA SER A 58 12.129 -7.741 -0.447 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.498 -7.863 2.599 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.790 -7.982 1.421 1.00 0.00 H new ATOM 0 HG SER A 58 13.549 -5.818 2.244 1.00 0.00 H new