USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 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 101:sc= 3.33 USER MOD Set 1.2: A 46 CYS SG : rot 8:sc= 1.56 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.93 K(o=9.9,f=-0.73!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.31 K(o=9.9,f=7.1) USER MOD Set 1.5: A 56 CYS SG : rot 134:sc= 1.75 USER MOD Set 2.1: A 24 CYS SG : rot 174:sc= 3.27 USER MOD Set 2.2: A 27 CYS SG : rot 147:sc= 1.08 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -0.319 K(o=4.7,f=2.5!) USER MOD Set 2.4: A 37 CYS SG : rot 166:sc= 0.654 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.593 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= -0.194 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00968 USER MOD Single : A 36 GLN : amide:sc= 0.738 K(o=0.74,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= 1.91 (180deg=1.76) USER MOD Single : A 48 GLN : amide:sc= 0.891 K(o=0.89,f=-0.08) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -168:sc= 1.16 (180deg=1.06) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00821 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.180 0.316 -6.899 1.00 0.00 N ATOM 2 CA GLN A 22 -6.313 -0.774 -6.375 1.00 0.00 C ATOM 3 C GLN A 22 -6.997 -1.456 -5.174 1.00 0.00 C ATOM 4 O GLN A 22 -8.202 -1.284 -4.978 1.00 0.00 O ATOM 5 CB GLN A 22 -4.886 -0.265 -6.043 1.00 0.00 C ATOM 6 CG GLN A 22 -4.141 0.353 -7.240 1.00 0.00 C ATOM 7 CD GLN A 22 -2.691 0.711 -6.905 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.975 -0.008 -6.225 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.194 1.840 -7.364 1.00 0.00 N ATOM 0 HA GLN A 22 -6.184 -1.525 -7.154 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.953 0.478 -5.249 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.298 -1.096 -5.653 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.155 -0.348 -8.074 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.667 1.250 -7.568 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.772 2.457 -7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.231 2.098 -7.150 1.00 0.00 H new ATOM 20 N THR A 23 -6.253 -2.214 -4.360 1.00 0.00 N ATOM 21 CA THR A 23 -6.749 -3.004 -3.215 1.00 0.00 C ATOM 22 C THR A 23 -5.982 -2.616 -1.949 1.00 0.00 C ATOM 23 O THR A 23 -4.789 -2.317 -2.023 1.00 0.00 O ATOM 24 CB THR A 23 -6.588 -4.508 -3.510 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.320 -4.831 -4.674 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.093 -5.439 -2.404 1.00 0.00 C ATOM 0 H THR A 23 -5.244 -2.301 -4.482 1.00 0.00 H new ATOM 0 HA THR A 23 -7.807 -2.793 -3.058 1.00 0.00 H new ATOM 0 HB THR A 23 -5.514 -4.665 -3.611 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.220 -5.786 -4.868 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.938 -6.476 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.545 -5.240 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.156 -5.264 -2.239 1.00 0.00 H new ATOM 34 N CYS A 24 -6.659 -2.574 -0.799 1.00 0.00 N ATOM 35 CA CYS A 24 -6.117 -2.077 0.467 1.00 0.00 C ATOM 36 C CYS A 24 -4.934 -2.896 1.017 1.00 0.00 C ATOM 37 O CYS A 24 -4.892 -4.122 0.890 1.00 0.00 O ATOM 38 CB CYS A 24 -7.254 -2.077 1.488 1.00 0.00 C ATOM 39 SG CYS A 24 -6.764 -1.035 2.886 1.00 0.00 S ATOM 0 H CYS A 24 -7.625 -2.893 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.720 -1.079 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.171 -1.699 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.461 -3.093 1.826 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.766 -0.907 3.704 1.00 0.00 H new ATOM 44 N TYR A 25 -4.028 -2.221 1.732 1.00 0.00 N ATOM 45 CA TYR A 25 -3.007 -2.859 2.568 1.00 0.00 C ATOM 46 C TYR A 25 -3.560 -3.602 3.803 1.00 0.00 C ATOM 47 O TYR A 25 -2.882 -4.492 4.321 1.00 0.00 O ATOM 48 CB TYR A 25 -1.950 -1.826 2.995 1.00 0.00 C ATOM 49 CG TYR A 25 -2.273 -0.992 4.229 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.376 -0.115 4.245 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.465 -1.112 5.379 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.676 0.627 5.403 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.755 -0.362 6.536 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.866 0.508 6.550 1.00 0.00 C ATOM 55 OH TYR A 25 -3.177 1.221 7.666 1.00 0.00 O ATOM 0 H TYR A 25 -3.983 -1.202 1.746 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.554 -3.629 1.943 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.012 -2.352 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.780 -1.147 2.159 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.994 -0.012 3.365 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.619 -1.783 5.373 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.529 1.289 5.412 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.128 -0.453 7.411 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.523 1.028 8.370 1.00 0.00 H new ATOM 65 N ASN A 26 -4.769 -3.257 4.277 1.00 0.00 N ATOM 66 CA ASN A 26 -5.282 -3.686 5.586 1.00 0.00 C ATOM 67 C ASN A 26 -6.777 -4.075 5.594 1.00 0.00 C ATOM 68 O ASN A 26 -7.133 -5.078 6.217 1.00 0.00 O ATOM 69 CB ASN A 26 -4.995 -2.550 6.585 1.00 0.00 C ATOM 70 CG ASN A 26 -5.398 -2.907 8.006 1.00 0.00 C ATOM 71 OD1 ASN A 26 -6.468 -2.559 8.484 1.00 0.00 O ATOM 72 ND2 ASN A 26 -4.557 -3.617 8.726 1.00 0.00 N ATOM 0 H ASN A 26 -5.421 -2.669 3.758 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.770 -4.607 5.866 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.932 -2.311 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.531 -1.653 6.274 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.798 -3.877 9.682 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.664 -3.908 8.328 1.00 0.00 H new ATOM 79 N CYS A 27 -7.641 -3.345 4.878 1.00 0.00 N ATOM 80 CA CYS A 27 -9.075 -3.642 4.767 1.00 0.00 C ATOM 81 C CYS A 27 -9.367 -4.923 3.950 1.00 0.00 C ATOM 82 O CYS A 27 -10.453 -5.497 4.055 1.00 0.00 O ATOM 83 CB CYS A 27 -9.793 -2.439 4.120 1.00 0.00 C ATOM 84 SG CYS A 27 -9.514 -0.894 5.035 1.00 0.00 S ATOM 0 H CYS A 27 -7.359 -2.518 4.351 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.448 -3.820 5.776 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.444 -2.319 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.863 -2.641 4.071 1.00 0.00 H new ATOM 0 HG CYS A 27 -9.491 0.105 4.203 1.00 0.00 H new ATOM 89 N GLY A 28 -8.429 -5.337 3.087 1.00 0.00 N ATOM 90 CA GLY A 28 -8.606 -6.401 2.085 1.00 0.00 C ATOM 91 C GLY A 28 -9.592 -6.064 0.949 1.00 0.00 C ATOM 92 O GLY A 28 -9.851 -6.910 0.090 1.00 0.00 O ATOM 0 H GLY A 28 -7.495 -4.928 3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.635 -6.633 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.951 -7.303 2.591 1.00 0.00 H new ATOM 96 N LYS A 29 -10.155 -4.848 0.940 1.00 0.00 N ATOM 97 CA LYS A 29 -11.159 -4.375 -0.027 1.00 0.00 C ATOM 98 C LYS A 29 -10.519 -3.853 -1.328 1.00 0.00 C ATOM 99 O LYS A 29 -9.467 -3.210 -1.255 1.00 0.00 O ATOM 100 CB LYS A 29 -11.995 -3.244 0.615 1.00 0.00 C ATOM 101 CG LYS A 29 -13.364 -3.697 1.140 1.00 0.00 C ATOM 102 CD LYS A 29 -13.285 -4.704 2.291 1.00 0.00 C ATOM 103 CE LYS A 29 -14.703 -5.056 2.750 1.00 0.00 C ATOM 104 NZ LYS A 29 -14.690 -6.061 3.844 1.00 0.00 N ATOM 0 H LYS A 29 -9.915 -4.138 1.632 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.791 -5.225 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.428 -2.810 1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.143 -2.454 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.922 -2.822 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.928 -4.141 0.320 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.761 -5.603 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.715 -4.283 3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.210 -4.153 3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.274 -5.443 1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.667 -6.276 4.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.228 -6.931 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.167 -5.681 4.658 1.00 0.00 H new ATOM 118 N PRO A 30 -11.175 -4.031 -2.492 1.00 0.00 N ATOM 119 CA PRO A 30 -10.889 -3.271 -3.712 1.00 0.00 C ATOM 120 C PRO A 30 -11.342 -1.801 -3.568 1.00 0.00 C ATOM 121 O PRO A 30 -11.703 -1.349 -2.475 1.00 0.00 O ATOM 122 CB PRO A 30 -11.636 -4.030 -4.818 1.00 0.00 C ATOM 123 CG PRO A 30 -12.869 -4.567 -4.099 1.00 0.00 C ATOM 124 CD PRO A 30 -12.345 -4.881 -2.700 1.00 0.00 C ATOM 0 HA PRO A 30 -9.824 -3.204 -3.936 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.906 -3.374 -5.645 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.030 -4.835 -5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.673 -3.831 -4.073 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.266 -5.456 -4.589 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.107 -4.682 -1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.079 -5.934 -2.613 1.00 0.00 H new ATOM 132 N GLY A 31 -11.316 -1.024 -4.657 1.00 0.00 N ATOM 133 CA GLY A 31 -11.727 0.390 -4.653 1.00 0.00 C ATOM 134 C GLY A 31 -10.869 1.275 -3.739 1.00 0.00 C ATOM 135 O GLY A 31 -11.359 2.256 -3.172 1.00 0.00 O ATOM 0 H GLY A 31 -11.009 -1.357 -5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.678 0.777 -5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.768 0.457 -4.337 1.00 0.00 H new ATOM 139 N HIS A 32 -9.596 0.907 -3.565 1.00 0.00 N ATOM 140 CA HIS A 32 -8.658 1.529 -2.633 1.00 0.00 C ATOM 141 C HIS A 32 -7.512 2.242 -3.357 1.00 0.00 C ATOM 142 O HIS A 32 -7.060 1.828 -4.428 1.00 0.00 O ATOM 143 CB HIS A 32 -8.139 0.472 -1.649 1.00 0.00 C ATOM 144 CG HIS A 32 -8.947 0.420 -0.382 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.198 -0.133 -0.219 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.566 0.921 0.832 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.554 0.023 1.070 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.579 0.646 1.761 1.00 0.00 N ATOM 0 H HIS A 32 -9.178 0.139 -4.090 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.187 2.301 -2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.158 -0.507 -2.129 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.099 0.687 -1.404 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.756 -0.581 -0.946 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.642 1.440 1.040 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.492 -0.306 1.492 1.00 0.00 H new ATOM 156 N LEU A 33 -7.071 3.341 -2.744 1.00 0.00 N ATOM 157 CA LEU A 33 -6.125 4.342 -3.240 1.00 0.00 C ATOM 158 C LEU A 33 -5.465 5.045 -2.038 1.00 0.00 C ATOM 159 O LEU A 33 -5.925 4.904 -0.901 1.00 0.00 O ATOM 160 CB LEU A 33 -6.905 5.399 -4.064 1.00 0.00 C ATOM 161 CG LEU A 33 -7.526 4.938 -5.395 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.338 6.080 -6.003 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.460 4.517 -6.410 1.00 0.00 C ATOM 0 H LEU A 33 -7.395 3.574 -1.805 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.366 3.864 -3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.705 5.793 -3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.229 6.228 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.159 4.078 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.777 5.753 -6.945 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.131 6.369 -5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.686 6.934 -6.184 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.943 4.199 -7.334 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.801 5.360 -6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.876 3.691 -6.003 1.00 0.00 H new ATOM 175 N SER A 34 -4.472 5.897 -2.302 1.00 0.00 N ATOM 176 CA SER A 34 -3.875 6.842 -1.337 1.00 0.00 C ATOM 177 C SER A 34 -4.885 7.787 -0.654 1.00 0.00 C ATOM 178 O SER A 34 -4.598 8.348 0.405 1.00 0.00 O ATOM 179 CB SER A 34 -2.834 7.703 -2.063 1.00 0.00 C ATOM 180 OG SER A 34 -1.907 6.881 -2.755 1.00 0.00 O ATOM 0 H SER A 34 -4.041 5.955 -3.225 1.00 0.00 H new ATOM 0 HA SER A 34 -3.438 6.228 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.332 8.371 -2.765 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.307 8.331 -1.344 1.00 0.00 H new ATOM 0 HG SER A 34 -1.250 7.444 -3.215 1.00 0.00 H new ATOM 186 N SER A 35 -6.068 7.972 -1.253 1.00 0.00 N ATOM 187 CA SER A 35 -7.199 8.755 -0.730 1.00 0.00 C ATOM 188 C SER A 35 -8.220 7.927 0.074 1.00 0.00 C ATOM 189 O SER A 35 -9.142 8.497 0.662 1.00 0.00 O ATOM 190 CB SER A 35 -7.907 9.440 -1.904 1.00 0.00 C ATOM 191 OG SER A 35 -8.301 8.479 -2.875 1.00 0.00 O ATOM 0 H SER A 35 -6.275 7.559 -2.162 1.00 0.00 H new ATOM 0 HA SER A 35 -6.784 9.481 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.782 9.981 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.243 10.175 -2.359 1.00 0.00 H new ATOM 0 HG SER A 35 -8.753 8.931 -3.618 1.00 0.00 H new ATOM 197 N GLN A 36 -8.058 6.597 0.130 1.00 0.00 N ATOM 198 CA GLN A 36 -8.952 5.661 0.831 1.00 0.00 C ATOM 199 C GLN A 36 -8.296 5.116 2.116 1.00 0.00 C ATOM 200 O GLN A 36 -8.946 5.078 3.165 1.00 0.00 O ATOM 201 CB GLN A 36 -9.317 4.521 -0.138 1.00 0.00 C ATOM 202 CG GLN A 36 -10.579 3.737 0.260 1.00 0.00 C ATOM 203 CD GLN A 36 -11.864 4.476 -0.104 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.376 5.303 0.640 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.438 4.210 -1.260 1.00 0.00 N ATOM 0 H GLN A 36 -7.276 6.127 -0.326 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.858 6.182 1.141 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.461 4.938 -1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.477 3.829 -0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.570 2.765 -0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.563 3.549 1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.023 3.523 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.298 4.691 -1.525 1.00 0.00 H new ATOM 214 N CYS A 37 -6.998 4.786 2.041 1.00 0.00 N ATOM 215 CA CYS A 37 -6.122 4.353 3.137 1.00 0.00 C ATOM 216 C CYS A 37 -4.692 4.907 2.944 1.00 0.00 C ATOM 217 O CYS A 37 -4.352 5.446 1.887 1.00 0.00 O ATOM 218 CB CYS A 37 -6.102 2.812 3.192 1.00 0.00 C ATOM 219 SG CYS A 37 -7.546 2.174 4.088 1.00 0.00 S ATOM 0 H CYS A 37 -6.500 4.817 1.152 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.507 4.743 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.090 2.409 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.188 2.474 3.680 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.660 0.897 3.873 1.00 0.00 H new ATOM 224 N ARG A 38 -3.836 4.738 3.963 1.00 0.00 N ATOM 225 CA ARG A 38 -2.420 5.171 3.962 1.00 0.00 C ATOM 226 C ARG A 38 -1.603 4.621 2.785 1.00 0.00 C ATOM 227 O ARG A 38 -0.726 5.325 2.286 1.00 0.00 O ATOM 228 CB ARG A 38 -1.770 4.804 5.308 1.00 0.00 C ATOM 229 CG ARG A 38 -2.282 5.685 6.465 1.00 0.00 C ATOM 230 CD ARG A 38 -2.701 4.882 7.706 1.00 0.00 C ATOM 231 NE ARG A 38 -3.905 4.058 7.471 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.164 4.457 7.416 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.512 5.703 7.569 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.111 3.596 7.188 1.00 0.00 N ATOM 0 H ARG A 38 -4.111 4.286 4.835 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.418 6.253 3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.974 3.757 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.688 4.908 5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.502 6.392 6.746 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.133 6.271 6.117 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.878 4.236 8.011 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.891 5.568 8.531 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.745 3.060 7.335 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.801 6.414 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.496 5.968 7.519 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.883 2.611 7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.082 3.905 7.146 1.00 0.00 H new ATOM 248 N ALA A 39 -1.920 3.416 2.306 1.00 0.00 N ATOM 249 CA ALA A 39 -1.423 2.861 1.045 1.00 0.00 C ATOM 250 C ALA A 39 -2.335 1.731 0.511 1.00 0.00 C ATOM 251 O ALA A 39 -3.063 1.104 1.288 1.00 0.00 O ATOM 252 CB ALA A 39 -0.007 2.310 1.277 1.00 0.00 C ATOM 0 H ALA A 39 -2.548 2.781 2.799 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.415 3.655 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.378 1.893 0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.647 3.116 1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.040 1.530 2.038 1.00 0.00 H new ATOM 258 N PRO A 40 -2.262 1.405 -0.795 1.00 0.00 N ATOM 259 CA PRO A 40 -2.707 0.112 -1.315 1.00 0.00 C ATOM 260 C PRO A 40 -1.733 -1.018 -0.913 1.00 0.00 C ATOM 261 O PRO A 40 -0.649 -0.767 -0.380 1.00 0.00 O ATOM 262 CB PRO A 40 -2.770 0.314 -2.833 1.00 0.00 C ATOM 263 CG PRO A 40 -1.642 1.310 -3.100 1.00 0.00 C ATOM 264 CD PRO A 40 -1.655 2.200 -1.857 1.00 0.00 C ATOM 0 HA PRO A 40 -3.671 -0.195 -0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.616 -0.622 -3.370 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.737 0.707 -3.147 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.683 0.807 -3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.820 1.885 -4.008 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.644 2.505 -1.586 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.226 3.111 -2.036 1.00 0.00 H new ATOM 272 N LYS A 41 -2.092 -2.272 -1.219 1.00 0.00 N ATOM 273 CA LYS A 41 -1.362 -3.518 -0.885 1.00 0.00 C ATOM 274 C LYS A 41 0.103 -3.586 -1.354 1.00 0.00 C ATOM 275 O LYS A 41 0.857 -4.434 -0.879 1.00 0.00 O ATOM 276 CB LYS A 41 -2.197 -4.710 -1.405 1.00 0.00 C ATOM 277 CG LYS A 41 -1.809 -6.105 -0.875 1.00 0.00 C ATOM 278 CD LYS A 41 -1.860 -6.219 0.656 1.00 0.00 C ATOM 279 CE LYS A 41 -1.620 -7.669 1.092 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.673 -7.808 2.572 1.00 0.00 N ATOM 0 H LYS A 41 -2.950 -2.463 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.260 -3.550 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.242 -4.529 -1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.127 -4.727 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.479 -6.848 -1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.802 -6.346 -1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.106 -5.569 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.829 -5.879 1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.370 -8.316 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.648 -8.004 0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.507 -8.801 2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.940 -7.209 3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.609 -7.512 2.915 1.00 0.00 H new ATOM 294 N VAL A 42 0.532 -2.666 -2.215 1.00 0.00 N ATOM 295 CA VAL A 42 1.939 -2.405 -2.569 1.00 0.00 C ATOM 296 C VAL A 42 2.818 -2.107 -1.336 1.00 0.00 C ATOM 297 O VAL A 42 3.975 -2.521 -1.298 1.00 0.00 O ATOM 298 CB VAL A 42 2.007 -1.223 -3.564 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.433 -0.930 -4.038 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.162 -1.489 -4.820 1.00 0.00 C ATOM 0 H VAL A 42 -0.114 -2.051 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 42 2.335 -3.311 -3.028 1.00 0.00 H new ATOM 0 HB VAL A 42 1.620 -0.368 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.420 -0.091 -4.734 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.057 -0.680 -3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.838 -1.810 -4.538 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.235 -0.636 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.530 -2.383 -5.324 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.121 -1.637 -4.533 1.00 0.00 H new ATOM 310 N CYS A 43 2.275 -1.411 -0.329 1.00 0.00 N ATOM 311 CA CYS A 43 3.011 -0.850 0.810 1.00 0.00 C ATOM 312 C CYS A 43 2.121 -0.784 2.077 1.00 0.00 C ATOM 313 O CYS A 43 1.184 -1.566 2.240 1.00 0.00 O ATOM 314 CB CYS A 43 3.535 0.526 0.344 1.00 0.00 C ATOM 315 SG CYS A 43 4.782 1.210 1.473 1.00 0.00 S ATOM 0 H CYS A 43 1.275 -1.216 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 43 3.851 -1.479 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.965 0.429 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.700 1.222 0.265 1.00 0.00 H new ATOM 0 HG CYS A 43 5.968 1.016 0.978 1.00 0.00 H new ATOM 320 N PHE A 44 2.431 0.139 2.983 1.00 0.00 N ATOM 321 CA PHE A 44 1.626 0.539 4.143 1.00 0.00 C ATOM 322 C PHE A 44 1.616 2.066 4.372 1.00 0.00 C ATOM 323 O PHE A 44 0.716 2.566 5.051 1.00 0.00 O ATOM 324 CB PHE A 44 2.130 -0.196 5.396 1.00 0.00 C ATOM 325 CG PHE A 44 3.409 0.373 5.993 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.663 0.055 5.435 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.338 1.250 7.093 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.836 0.615 5.974 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.511 1.809 7.630 1.00 0.00 C ATOM 330 CZ PHE A 44 5.760 1.494 7.069 1.00 0.00 C ATOM 0 H PHE A 44 3.305 0.663 2.927 1.00 0.00 H new ATOM 0 HA PHE A 44 0.594 0.256 3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.348 -0.171 6.155 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.297 -1.243 5.144 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.724 -0.619 4.593 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.379 1.494 7.526 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.797 0.369 5.546 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.452 2.481 8.474 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.661 1.927 7.478 1.00 0.00 H new ATOM 340 N LYS A 45 2.585 2.816 3.810 1.00 0.00 N ATOM 341 CA LYS A 45 2.730 4.274 4.005 1.00 0.00 C ATOM 342 C LYS A 45 3.473 4.985 2.865 1.00 0.00 C ATOM 343 O LYS A 45 2.907 5.894 2.256 1.00 0.00 O ATOM 344 CB LYS A 45 3.444 4.503 5.357 1.00 0.00 C ATOM 345 CG LYS A 45 3.689 5.973 5.743 1.00 0.00 C ATOM 346 CD LYS A 45 2.396 6.782 5.926 1.00 0.00 C ATOM 347 CE LYS A 45 2.748 8.188 6.431 1.00 0.00 C ATOM 348 NZ LYS A 45 1.534 9.010 6.673 1.00 0.00 N ATOM 0 H LYS A 45 3.300 2.421 3.199 1.00 0.00 H new ATOM 0 HA LYS A 45 1.733 4.715 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.852 4.034 6.143 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.405 3.989 5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.263 6.006 6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.298 6.446 4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.856 6.846 4.981 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.737 6.282 6.636 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.323 8.109 7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.385 8.687 5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.815 9.952 7.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.998 9.107 5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.938 8.547 7.389 1.00 0.00 H new ATOM 362 N CYS A 46 4.719 4.601 2.582 1.00 0.00 N ATOM 363 CA CYS A 46 5.629 5.327 1.686 1.00 0.00 C ATOM 364 C CYS A 46 5.382 5.098 0.179 1.00 0.00 C ATOM 365 O CYS A 46 5.598 6.022 -0.608 1.00 0.00 O ATOM 366 CB CYS A 46 7.078 5.030 2.112 1.00 0.00 C ATOM 367 SG CYS A 46 7.355 3.275 2.479 1.00 0.00 S ATOM 0 H CYS A 46 5.136 3.758 2.977 1.00 0.00 H new ATOM 0 HA CYS A 46 5.423 6.391 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.757 5.342 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.322 5.624 2.993 1.00 0.00 H new ATOM 0 HG CYS A 46 6.302 2.590 2.145 1.00 0.00 H new ATOM 372 N LYS A 47 4.853 3.926 -0.213 1.00 0.00 N ATOM 373 CA LYS A 47 4.244 3.584 -1.527 1.00 0.00 C ATOM 374 C LYS A 47 4.955 4.076 -2.811 1.00 0.00 C ATOM 375 O LYS A 47 4.308 4.278 -3.838 1.00 0.00 O ATOM 376 CB LYS A 47 2.731 3.896 -1.475 1.00 0.00 C ATOM 377 CG LYS A 47 2.394 5.380 -1.268 1.00 0.00 C ATOM 378 CD LYS A 47 0.882 5.598 -1.132 1.00 0.00 C ATOM 379 CE LYS A 47 0.574 7.018 -0.637 1.00 0.00 C ATOM 380 NZ LYS A 47 0.831 7.169 0.820 1.00 0.00 N ATOM 0 H LYS A 47 4.835 3.128 0.422 1.00 0.00 H new ATOM 0 HA LYS A 47 4.402 2.513 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.271 3.558 -2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.281 3.318 -0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.898 5.748 -0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.773 5.961 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.399 5.432 -2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.467 4.868 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.183 7.734 -1.189 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.468 7.257 -0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.758 8.173 1.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.129 6.619 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.786 6.821 1.042 1.00 0.00 H new ATOM 394 N GLN A 48 6.280 4.248 -2.779 1.00 0.00 N ATOM 395 CA GLN A 48 7.085 4.662 -3.943 1.00 0.00 C ATOM 396 C GLN A 48 7.135 3.570 -5.046 1.00 0.00 C ATOM 397 O GLN A 48 7.058 2.385 -4.703 1.00 0.00 O ATOM 398 CB GLN A 48 8.507 5.048 -3.488 1.00 0.00 C ATOM 399 CG GLN A 48 8.555 6.209 -2.481 1.00 0.00 C ATOM 400 CD GLN A 48 7.890 7.481 -3.009 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.396 8.161 -3.894 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.727 7.841 -2.511 1.00 0.00 N ATOM 0 H GLN A 48 6.835 4.103 -1.936 1.00 0.00 H new ATOM 0 HA GLN A 48 6.601 5.532 -4.387 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.983 4.175 -3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.096 5.318 -4.365 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.062 5.904 -1.558 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.594 6.425 -2.232 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.294 7.285 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.259 8.676 -2.862 1.00 0.00 H new ATOM 411 N PRO A 49 7.309 3.926 -6.341 1.00 0.00 N ATOM 412 CA PRO A 49 7.110 3.038 -7.504 1.00 0.00 C ATOM 413 C PRO A 49 7.810 1.664 -7.545 1.00 0.00 C ATOM 414 O PRO A 49 7.353 0.788 -8.282 1.00 0.00 O ATOM 415 CB PRO A 49 7.536 3.861 -8.723 1.00 0.00 C ATOM 416 CG PRO A 49 7.209 5.290 -8.310 1.00 0.00 C ATOM 417 CD PRO A 49 7.525 5.293 -6.817 1.00 0.00 C ATOM 0 HA PRO A 49 6.063 2.738 -7.462 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.597 3.738 -8.941 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.990 3.566 -9.619 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.814 6.016 -8.853 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.165 5.538 -8.503 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.554 5.607 -6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.881 5.994 -6.286 1.00 0.00 H new ATOM 425 N GLY A 50 8.899 1.452 -6.795 1.00 0.00 N ATOM 426 CA GLY A 50 9.647 0.179 -6.789 1.00 0.00 C ATOM 427 C GLY A 50 10.427 -0.138 -5.505 1.00 0.00 C ATOM 428 O GLY A 50 11.210 -1.090 -5.484 1.00 0.00 O ATOM 0 H GLY A 50 9.291 2.158 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.944 -0.633 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.348 0.189 -7.623 1.00 0.00 H new ATOM 432 N HIS A 51 10.247 0.642 -4.436 1.00 0.00 N ATOM 433 CA HIS A 51 10.951 0.463 -3.155 1.00 0.00 C ATOM 434 C HIS A 51 10.552 -0.827 -2.403 1.00 0.00 C ATOM 435 O HIS A 51 11.345 -1.396 -1.650 1.00 0.00 O ATOM 436 CB HIS A 51 10.673 1.693 -2.266 1.00 0.00 C ATOM 437 CG HIS A 51 9.335 1.640 -1.561 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.082 1.633 -2.143 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.156 1.358 -0.233 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.182 1.338 -1.193 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.789 1.164 -0.011 1.00 0.00 N ATOM 0 H HIS A 51 9.599 1.429 -4.432 1.00 0.00 H new ATOM 0 HA HIS A 51 12.013 0.365 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.464 1.779 -1.521 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.715 2.592 -2.881 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.877 1.820 -3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.935 1.296 0.513 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.118 1.253 -1.358 1.00 0.00 H new ATOM 449 N PHE A 52 9.300 -1.266 -2.577 1.00 0.00 N ATOM 450 CA PHE A 52 8.612 -2.209 -1.691 1.00 0.00 C ATOM 451 C PHE A 52 9.283 -3.586 -1.631 1.00 0.00 C ATOM 452 O PHE A 52 9.466 -4.122 -0.538 1.00 0.00 O ATOM 453 CB PHE A 52 7.133 -2.297 -2.098 1.00 0.00 C ATOM 454 CG PHE A 52 6.865 -2.504 -3.579 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.788 -3.803 -4.116 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.687 -1.391 -4.427 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.550 -3.988 -5.489 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.442 -1.578 -5.798 1.00 0.00 C ATOM 459 CZ PHE A 52 6.378 -2.876 -6.332 1.00 0.00 C ATOM 0 H PHE A 52 8.722 -0.965 -3.362 1.00 0.00 H new ATOM 0 HA PHE A 52 8.680 -1.826 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.672 -3.117 -1.547 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.634 -1.381 -1.783 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.912 -4.660 -3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.739 -0.392 -4.021 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.499 -4.987 -5.897 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.303 -0.723 -6.442 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.197 -3.019 -7.387 1.00 0.00 H new ATOM 469 N SER A 53 9.753 -4.112 -2.764 1.00 0.00 N ATOM 470 CA SER A 53 10.480 -5.392 -2.861 1.00 0.00 C ATOM 471 C SER A 53 11.827 -5.430 -2.113 1.00 0.00 C ATOM 472 O SER A 53 12.464 -6.484 -2.061 1.00 0.00 O ATOM 473 CB SER A 53 10.714 -5.748 -4.337 1.00 0.00 C ATOM 474 OG SER A 53 9.485 -5.768 -5.046 1.00 0.00 O ATOM 0 H SER A 53 9.638 -3.652 -3.667 1.00 0.00 H new ATOM 0 HA SER A 53 9.840 -6.125 -2.370 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.389 -5.022 -4.789 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.198 -6.722 -4.410 1.00 0.00 H new ATOM 0 HG SER A 53 9.652 -5.995 -5.985 1.00 0.00 H new ATOM 480 N LYS A 54 12.270 -4.296 -1.543 1.00 0.00 N ATOM 481 CA LYS A 54 13.521 -4.134 -0.782 1.00 0.00 C ATOM 482 C LYS A 54 13.313 -3.487 0.602 1.00 0.00 C ATOM 483 O LYS A 54 14.299 -3.171 1.274 1.00 0.00 O ATOM 484 CB LYS A 54 14.555 -3.351 -1.622 1.00 0.00 C ATOM 485 CG LYS A 54 14.943 -4.026 -2.954 1.00 0.00 C ATOM 486 CD LYS A 54 14.172 -3.522 -4.186 1.00 0.00 C ATOM 487 CE LYS A 54 14.623 -2.110 -4.590 1.00 0.00 C ATOM 488 NZ LYS A 54 13.968 -1.669 -5.847 1.00 0.00 N ATOM 0 H LYS A 54 11.740 -3.426 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 54 13.907 -5.134 -0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.155 -2.360 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.456 -3.209 -1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 54 16.009 -3.874 -3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.785 -5.100 -2.859 1.00 0.00 H new ATOM 0 HD2 LYS A 54 14.327 -4.207 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.103 -3.517 -3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.387 -1.409 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.705 -2.095 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.437 -0.811 -6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.042 -2.423 -6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.965 -1.464 -5.663 1.00 0.00 H new ATOM 502 N GLN A 55 12.065 -3.286 1.048 1.00 0.00 N ATOM 503 CA GLN A 55 11.756 -2.738 2.379 1.00 0.00 C ATOM 504 C GLN A 55 10.416 -3.246 2.949 1.00 0.00 C ATOM 505 O GLN A 55 10.403 -3.907 3.990 1.00 0.00 O ATOM 506 CB GLN A 55 11.778 -1.196 2.300 1.00 0.00 C ATOM 507 CG GLN A 55 11.662 -0.538 3.683 1.00 0.00 C ATOM 508 CD GLN A 55 11.610 0.983 3.577 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.621 1.675 3.563 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.432 1.560 3.493 1.00 0.00 N ATOM 0 H GLN A 55 11.236 -3.500 0.493 1.00 0.00 H new ATOM 0 HA GLN A 55 12.520 -3.090 3.073 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.703 -0.872 1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.958 -0.855 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.764 -0.900 4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.512 -0.832 4.299 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.584 0.993 3.504 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.366 2.575 3.417 1.00 0.00 H new ATOM 519 N CYS A 56 9.298 -2.935 2.284 1.00 0.00 N ATOM 520 CA CYS A 56 7.945 -3.069 2.843 1.00 0.00 C ATOM 521 C CYS A 56 7.240 -4.393 2.480 1.00 0.00 C ATOM 522 O CYS A 56 6.233 -4.749 3.101 1.00 0.00 O ATOM 523 CB CYS A 56 7.122 -1.858 2.373 1.00 0.00 C ATOM 524 SG CYS A 56 7.899 -0.326 2.955 1.00 0.00 S ATOM 0 H CYS A 56 9.306 -2.578 1.329 1.00 0.00 H new ATOM 0 HA CYS A 56 8.029 -3.093 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.055 -1.852 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.104 -1.928 2.755 1.00 0.00 H new ATOM 0 HG CYS A 56 7.947 0.533 1.981 1.00 0.00 H new ATOM 529 N ARG A 57 7.743 -5.118 1.474 1.00 0.00 N ATOM 530 CA ARG A 57 7.134 -6.326 0.882 1.00 0.00 C ATOM 531 C ARG A 57 8.171 -7.395 0.476 1.00 0.00 C ATOM 532 O ARG A 57 7.851 -8.302 -0.296 1.00 0.00 O ATOM 533 CB ARG A 57 6.253 -5.895 -0.315 1.00 0.00 C ATOM 534 CG ARG A 57 4.932 -6.683 -0.413 1.00 0.00 C ATOM 535 CD ARG A 57 3.716 -5.894 0.103 1.00 0.00 C ATOM 536 NE ARG A 57 3.923 -5.337 1.456 1.00 0.00 N ATOM 537 CZ ARG A 57 3.115 -4.528 2.109 1.00 0.00 C ATOM 538 NH1 ARG A 57 1.939 -4.203 1.665 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.497 -4.006 3.236 1.00 0.00 N ATOM 0 H ARG A 57 8.626 -4.871 1.026 1.00 0.00 H new ATOM 0 HA ARG A 57 6.519 -6.809 1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.029 -4.832 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.817 -6.027 -1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.760 -6.964 -1.452 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.025 -7.608 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.497 -5.081 -0.589 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.844 -6.547 0.114 1.00 0.00 H new ATOM 0 HE ARG A 57 4.782 -5.608 1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.608 -4.578 0.776 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.346 -3.572 2.205 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.420 -4.223 3.612 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.874 -3.379 3.745 1.00 0.00 H new ATOM 553 N SER A 58 9.407 -7.268 0.976 1.00 0.00 N ATOM 554 CA SER A 58 10.573 -8.146 0.736 1.00 0.00 C ATOM 555 C SER A 58 10.271 -9.647 0.853 1.00 0.00 C ATOM 556 O SER A 58 9.684 -10.072 1.878 1.00 0.00 O ATOM 557 CB SER A 58 11.703 -7.782 1.703 1.00 0.00 C ATOM 558 OG SER A 58 11.988 -6.394 1.619 1.00 0.00 O ATOM 559 OXT SER A 58 10.658 -10.403 -0.067 1.00 0.00 O ATOM 0 H SER A 58 9.641 -6.498 1.603 1.00 0.00 H new ATOM 0 HA SER A 58 10.867 -7.972 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.418 -8.042 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.596 -8.360 1.465 1.00 0.00 H new ATOM 0 HG SER A 58 12.711 -6.170 2.242 1.00 0.00 H new