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 103:sc= 3.8 USER MOD Set 1.2: A 46 CYS SG : rot 26:sc= 1.56 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.04 K(o=10,f=0.22!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.09 K(o=10,f=7.7) USER MOD Set 1.5: A 56 CYS SG : rot 132:sc= 1.6 USER MOD Set 2.1: A 24 CYS SG : rot 176:sc= 3.24 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.0186 X(o=5.1,f=5.1) USER MOD Set 2.3: A 27 CYS SG : rot -170:sc= 1.08 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.0375 K(o=5.1,f=2.6!) USER MOD Set 2.5: A 37 CYS SG : rot 169:sc= 0.807 USER MOD Single : A 22 GLN : amide:sc= -0.214 K(o=-0.21,f=-1.8) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.607 USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0.453 (180deg=0.41) USER MOD Single : A 34 SER OG : rot 180:sc= -0.158 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0106 USER MOD Single : A 36 GLN : amide:sc= 0.763 K(o=0.76,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+ 170:sc= 1.9 (180deg=1.74) USER MOD Single : A 48 GLN : amide:sc= 0.901 K(o=0.9,f=-0.056) 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= 0.00107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.165 0.385 -6.867 1.00 0.00 N ATOM 2 CA GLN A 22 -6.263 -0.645 -6.286 1.00 0.00 C ATOM 3 C GLN A 22 -6.961 -1.374 -5.123 1.00 0.00 C ATOM 4 O GLN A 22 -8.160 -1.181 -4.906 1.00 0.00 O ATOM 5 CB GLN A 22 -4.892 -0.048 -5.863 1.00 0.00 C ATOM 6 CG GLN A 22 -4.146 0.804 -6.908 1.00 0.00 C ATOM 7 CD GLN A 22 -3.846 0.056 -8.206 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.739 -0.438 -8.880 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.601 -0.062 -8.612 1.00 0.00 N ATOM 0 HA GLN A 22 -6.047 -1.380 -7.062 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.049 0.566 -4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.240 -0.871 -5.570 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.742 1.687 -7.137 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.209 1.155 -6.476 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.844 0.344 -8.062 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.392 -0.560 -9.477 1.00 0.00 H new ATOM 20 N THR A 23 -6.229 -2.202 -4.367 1.00 0.00 N ATOM 21 CA THR A 23 -6.728 -3.008 -3.231 1.00 0.00 C ATOM 22 C THR A 23 -5.978 -2.629 -1.950 1.00 0.00 C ATOM 23 O THR A 23 -4.780 -2.343 -2.002 1.00 0.00 O ATOM 24 CB THR A 23 -6.550 -4.510 -3.534 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.293 -4.851 -4.686 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.033 -5.448 -2.425 1.00 0.00 C ATOM 0 H THR A 23 -5.232 -2.339 -4.532 1.00 0.00 H new ATOM 0 HA THR A 23 -7.789 -2.804 -3.087 1.00 0.00 H new ATOM 0 HB THR A 23 -5.475 -4.644 -3.652 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.178 -5.805 -4.879 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.868 -6.483 -2.726 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.479 -5.244 -1.509 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.097 -5.286 -2.249 1.00 0.00 H new ATOM 34 N CYS A 24 -6.673 -2.594 -0.810 1.00 0.00 N ATOM 35 CA CYS A 24 -6.148 -2.110 0.470 1.00 0.00 C ATOM 36 C CYS A 24 -4.975 -2.934 1.042 1.00 0.00 C ATOM 37 O CYS A 24 -4.917 -4.157 0.896 1.00 0.00 O ATOM 38 CB CYS A 24 -7.303 -2.096 1.473 1.00 0.00 C ATOM 39 SG CYS A 24 -6.838 -1.023 2.855 1.00 0.00 S ATOM 0 H CYS A 24 -7.641 -2.909 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.737 -1.116 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.214 -1.732 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.510 -3.105 1.828 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.837 -0.922 3.681 1.00 0.00 H new ATOM 44 N TYR A 25 -4.097 -2.260 1.792 1.00 0.00 N ATOM 45 CA TYR A 25 -3.096 -2.882 2.671 1.00 0.00 C ATOM 46 C TYR A 25 -3.675 -3.534 3.946 1.00 0.00 C ATOM 47 O TYR A 25 -2.982 -4.324 4.594 1.00 0.00 O ATOM 48 CB TYR A 25 -2.030 -1.842 3.054 1.00 0.00 C ATOM 49 CG TYR A 25 -2.349 -0.956 4.254 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.439 -0.061 4.229 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.559 -1.051 5.418 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.741 0.721 5.360 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.850 -0.262 6.547 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.949 0.624 6.520 1.00 0.00 C ATOM 55 OH TYR A 25 -3.264 1.371 7.613 1.00 0.00 O ATOM 0 H TYR A 25 -4.060 -1.241 1.806 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.659 -3.699 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.097 -2.368 3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.854 -1.199 2.192 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.044 0.025 3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.724 -1.735 5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.583 1.397 5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.234 -0.334 7.431 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.621 1.189 8.330 1.00 0.00 H new ATOM 65 N ASN A 26 -4.920 -3.211 4.318 1.00 0.00 N ATOM 66 CA ASN A 26 -5.495 -3.511 5.636 1.00 0.00 C ATOM 67 C ASN A 26 -6.951 -4.010 5.570 1.00 0.00 C ATOM 68 O ASN A 26 -7.286 -5.015 6.202 1.00 0.00 O ATOM 69 CB ASN A 26 -5.394 -2.223 6.474 1.00 0.00 C ATOM 70 CG ASN A 26 -6.092 -2.336 7.821 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.551 -2.862 8.785 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.312 -1.860 7.931 1.00 0.00 N ATOM 0 H ASN A 26 -5.569 -2.724 3.699 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.937 -4.331 6.089 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.343 -1.981 6.634 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.829 -1.396 5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.808 -1.929 8.820 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.763 -1.422 7.128 1.00 0.00 H new ATOM 79 N CYS A 27 -7.811 -3.319 4.817 1.00 0.00 N ATOM 80 CA CYS A 27 -9.257 -3.546 4.787 1.00 0.00 C ATOM 81 C CYS A 27 -9.668 -4.827 4.028 1.00 0.00 C ATOM 82 O CYS A 27 -10.803 -5.288 4.171 1.00 0.00 O ATOM 83 CB CYS A 27 -9.923 -2.303 4.172 1.00 0.00 C ATOM 84 SG CYS A 27 -9.472 -0.798 5.092 1.00 0.00 S ATOM 0 H CYS A 27 -7.512 -2.567 4.196 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.596 -3.703 5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.619 -2.201 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.006 -2.426 4.178 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.206 0.195 4.686 1.00 0.00 H new ATOM 89 N GLY A 28 -8.773 -5.399 3.209 1.00 0.00 N ATOM 90 CA GLY A 28 -9.067 -6.548 2.344 1.00 0.00 C ATOM 91 C GLY A 28 -10.182 -6.259 1.332 1.00 0.00 C ATOM 92 O GLY A 28 -11.128 -7.044 1.213 1.00 0.00 O ATOM 0 H GLY A 28 -7.811 -5.070 3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.162 -6.835 1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.355 -7.398 2.962 1.00 0.00 H new ATOM 96 N LYS A 29 -10.116 -5.096 0.664 1.00 0.00 N ATOM 97 CA LYS A 29 -11.165 -4.551 -0.220 1.00 0.00 C ATOM 98 C LYS A 29 -10.566 -3.885 -1.472 1.00 0.00 C ATOM 99 O LYS A 29 -9.528 -3.224 -1.345 1.00 0.00 O ATOM 100 CB LYS A 29 -12.003 -3.514 0.572 1.00 0.00 C ATOM 101 CG LYS A 29 -13.526 -3.749 0.576 1.00 0.00 C ATOM 102 CD LYS A 29 -13.976 -5.101 1.155 1.00 0.00 C ATOM 103 CE LYS A 29 -13.535 -5.273 2.613 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.475 -6.703 3.003 1.00 0.00 N ATOM 0 H LYS A 29 -9.301 -4.485 0.725 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.795 -5.376 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.653 -3.503 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.808 -2.524 0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.000 -2.951 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.893 -3.669 -0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.061 -5.180 1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.562 -5.910 0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.555 -4.816 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.229 -4.746 3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.323 -6.777 4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.370 -7.169 2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.690 -7.167 2.503 1.00 0.00 H new ATOM 118 N PRO A 30 -11.217 -3.987 -2.649 1.00 0.00 N ATOM 119 CA PRO A 30 -10.932 -3.148 -3.816 1.00 0.00 C ATOM 120 C PRO A 30 -11.401 -1.695 -3.585 1.00 0.00 C ATOM 121 O PRO A 30 -11.756 -1.310 -2.466 1.00 0.00 O ATOM 122 CB PRO A 30 -11.662 -3.843 -4.977 1.00 0.00 C ATOM 123 CG PRO A 30 -12.891 -4.440 -4.301 1.00 0.00 C ATOM 124 CD PRO A 30 -12.350 -4.865 -2.938 1.00 0.00 C ATOM 0 HA PRO A 30 -9.866 -3.056 -4.025 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.936 -3.138 -5.762 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.043 -4.611 -5.441 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.696 -3.711 -4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.290 -5.286 -4.860 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.118 -4.773 -2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.038 -5.909 -2.953 1.00 0.00 H new ATOM 132 N GLY A 31 -11.393 -0.861 -4.632 1.00 0.00 N ATOM 133 CA GLY A 31 -11.823 0.543 -4.552 1.00 0.00 C ATOM 134 C GLY A 31 -10.932 1.405 -3.647 1.00 0.00 C ATOM 135 O GLY A 31 -11.401 2.372 -3.042 1.00 0.00 O ATOM 0 H GLY A 31 -11.087 -1.141 -5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.830 0.970 -5.555 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.848 0.581 -4.182 1.00 0.00 H new ATOM 139 N HIS A 32 -9.655 1.031 -3.526 1.00 0.00 N ATOM 140 CA HIS A 32 -8.684 1.639 -2.617 1.00 0.00 C ATOM 141 C HIS A 32 -7.565 2.365 -3.370 1.00 0.00 C ATOM 142 O HIS A 32 -7.150 1.966 -4.459 1.00 0.00 O ATOM 143 CB HIS A 32 -8.138 0.567 -1.665 1.00 0.00 C ATOM 144 CG HIS A 32 -8.959 0.449 -0.409 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.191 -0.146 -0.271 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.614 0.945 0.817 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.570 -0.026 1.013 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.629 0.623 1.727 1.00 0.00 N ATOM 0 H HIS A 32 -9.257 0.271 -4.078 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.189 2.405 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.120 -0.395 -2.177 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.108 0.808 -1.402 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.724 -0.599 -1.013 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.712 1.493 1.045 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.500 -0.398 1.417 1.00 0.00 H new ATOM 156 N LEU A 33 -7.103 3.456 -2.758 1.00 0.00 N ATOM 157 CA LEU A 33 -6.153 4.452 -3.260 1.00 0.00 C ATOM 158 C LEU A 33 -5.483 5.145 -2.059 1.00 0.00 C ATOM 159 O LEU A 33 -5.942 5.004 -0.922 1.00 0.00 O ATOM 160 CB LEU A 33 -6.927 5.518 -4.077 1.00 0.00 C ATOM 161 CG LEU A 33 -7.549 5.069 -5.412 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.349 6.224 -6.016 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.486 4.644 -6.427 1.00 0.00 C ATOM 0 H LEU A 33 -7.411 3.687 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.403 3.970 -3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.726 5.911 -3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.247 6.345 -4.283 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.190 4.213 -5.199 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.789 5.906 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.141 6.517 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.687 7.072 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.970 4.335 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.819 5.482 -6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.910 3.811 -6.024 1.00 0.00 H new ATOM 175 N SER A 34 -4.482 5.990 -2.320 1.00 0.00 N ATOM 176 CA SER A 34 -3.880 6.926 -1.348 1.00 0.00 C ATOM 177 C SER A 34 -4.887 7.872 -0.662 1.00 0.00 C ATOM 178 O SER A 34 -4.601 8.423 0.403 1.00 0.00 O ATOM 179 CB SER A 34 -2.828 7.781 -2.061 1.00 0.00 C ATOM 180 OG SER A 34 -1.900 6.957 -2.751 1.00 0.00 O ATOM 0 H SER A 34 -4.049 6.049 -3.242 1.00 0.00 H new ATOM 0 HA SER A 34 -3.448 6.304 -0.564 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.316 8.457 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.302 8.401 -1.335 1.00 0.00 H new ATOM 0 HG SER A 34 -1.236 7.519 -3.202 1.00 0.00 H new ATOM 186 N SER A 35 -6.067 8.069 -1.264 1.00 0.00 N ATOM 187 CA SER A 35 -7.195 8.855 -0.737 1.00 0.00 C ATOM 188 C SER A 35 -8.220 8.030 0.064 1.00 0.00 C ATOM 189 O SER A 35 -9.129 8.607 0.668 1.00 0.00 O ATOM 190 CB SER A 35 -7.901 9.546 -1.911 1.00 0.00 C ATOM 191 OG SER A 35 -8.295 8.591 -2.886 1.00 0.00 O ATOM 0 H SER A 35 -6.273 7.665 -2.178 1.00 0.00 H new ATOM 0 HA SER A 35 -6.776 9.576 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.775 10.087 -1.550 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.235 10.281 -2.362 1.00 0.00 H new ATOM 0 HG SER A 35 -8.745 9.047 -3.627 1.00 0.00 H new ATOM 197 N GLN A 36 -8.077 6.699 0.104 1.00 0.00 N ATOM 198 CA GLN A 36 -8.963 5.771 0.825 1.00 0.00 C ATOM 199 C GLN A 36 -8.289 5.231 2.103 1.00 0.00 C ATOM 200 O GLN A 36 -8.916 5.213 3.164 1.00 0.00 O ATOM 201 CB GLN A 36 -9.344 4.620 -0.130 1.00 0.00 C ATOM 202 CG GLN A 36 -10.563 3.802 0.326 1.00 0.00 C ATOM 203 CD GLN A 36 -11.884 4.514 0.045 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.380 5.308 0.834 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.504 4.264 -1.090 1.00 0.00 N ATOM 0 H GLN A 36 -7.317 6.221 -0.380 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.862 6.299 1.143 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.547 5.034 -1.118 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.490 3.951 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.559 2.837 -0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.482 3.601 1.394 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.102 3.605 -1.756 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.386 4.730 -1.303 1.00 0.00 H new ATOM 214 N CYS A 37 -7.000 4.878 2.001 1.00 0.00 N ATOM 215 CA CYS A 37 -6.120 4.409 3.078 1.00 0.00 C ATOM 216 C CYS A 37 -4.684 4.945 2.884 1.00 0.00 C ATOM 217 O CYS A 37 -4.337 5.485 1.830 1.00 0.00 O ATOM 218 CB CYS A 37 -6.123 2.868 3.096 1.00 0.00 C ATOM 219 SG CYS A 37 -7.575 2.231 3.979 1.00 0.00 S ATOM 0 H CYS A 37 -6.514 4.915 1.105 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.489 4.784 4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.119 2.489 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.214 2.505 3.574 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.678 0.951 3.779 1.00 0.00 H new ATOM 224 N ARG A 38 -3.829 4.761 3.903 1.00 0.00 N ATOM 225 CA ARG A 38 -2.414 5.185 3.903 1.00 0.00 C ATOM 226 C ARG A 38 -1.593 4.608 2.743 1.00 0.00 C ATOM 227 O ARG A 38 -0.700 5.296 2.245 1.00 0.00 O ATOM 228 CB ARG A 38 -1.774 4.847 5.261 1.00 0.00 C ATOM 229 CG ARG A 38 -2.290 5.767 6.388 1.00 0.00 C ATOM 230 CD ARG A 38 -2.790 5.007 7.626 1.00 0.00 C ATOM 231 NE ARG A 38 -3.997 4.199 7.355 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.244 4.616 7.221 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.575 5.874 7.298 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.193 3.761 6.982 1.00 0.00 N ATOM 0 H ARG A 38 -4.106 4.303 4.771 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.406 6.264 3.749 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.988 3.809 5.514 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.691 4.940 5.184 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.490 6.444 6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.101 6.383 5.999 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.997 4.355 7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.007 5.720 8.421 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.849 3.194 7.259 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.859 6.580 7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.550 6.152 7.189 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.976 2.768 6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.155 4.083 6.879 1.00 0.00 H new ATOM 248 N ALA A 39 -1.919 3.402 2.273 1.00 0.00 N ATOM 249 CA ALA A 39 -1.404 2.822 1.031 1.00 0.00 C ATOM 250 C ALA A 39 -2.313 1.692 0.493 1.00 0.00 C ATOM 251 O ALA A 39 -3.070 1.091 1.262 1.00 0.00 O ATOM 252 CB ALA A 39 0.001 2.263 1.302 1.00 0.00 C ATOM 0 H ALA A 39 -2.568 2.784 2.761 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.376 3.604 0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.401 1.826 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.655 3.069 1.636 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.055 1.497 2.075 1.00 0.00 H new ATOM 258 N PRO A 40 -2.206 1.340 -0.803 1.00 0.00 N ATOM 259 CA PRO A 40 -2.649 0.041 -1.307 1.00 0.00 C ATOM 260 C PRO A 40 -1.700 -1.088 -0.855 1.00 0.00 C ATOM 261 O PRO A 40 -0.610 -0.833 -0.336 1.00 0.00 O ATOM 262 CB PRO A 40 -2.665 0.208 -2.830 1.00 0.00 C ATOM 263 CG PRO A 40 -1.512 1.178 -3.085 1.00 0.00 C ATOM 264 CD PRO A 40 -1.558 2.103 -1.867 1.00 0.00 C ATOM 0 HA PRO A 40 -3.628 -0.245 -0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.513 -0.743 -3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.615 0.610 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.557 0.658 -3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.648 1.730 -4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.554 2.409 -1.572 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.116 3.013 -2.089 1.00 0.00 H new ATOM 272 N LYS A 41 -2.088 -2.345 -1.107 1.00 0.00 N ATOM 273 CA LYS A 41 -1.396 -3.592 -0.703 1.00 0.00 C ATOM 274 C LYS A 41 0.094 -3.687 -1.072 1.00 0.00 C ATOM 275 O LYS A 41 0.832 -4.455 -0.456 1.00 0.00 O ATOM 276 CB LYS A 41 -2.205 -4.783 -1.257 1.00 0.00 C ATOM 277 CG LYS A 41 -1.927 -6.106 -0.526 1.00 0.00 C ATOM 278 CD LYS A 41 -2.876 -7.210 -1.022 1.00 0.00 C ATOM 279 CE LYS A 41 -2.721 -8.524 -0.242 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.426 -9.205 -0.512 1.00 0.00 N ATOM 0 H LYS A 41 -2.943 -2.538 -1.629 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.368 -3.601 0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.268 -4.554 -1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.976 -4.907 -2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.893 -6.408 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.052 -5.967 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.906 -6.862 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.688 -7.396 -2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.803 -8.319 0.825 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.540 -9.194 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.375 -10.085 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.355 -9.427 -1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.641 -8.579 -0.239 1.00 0.00 H new ATOM 294 N VAL A 42 0.552 -2.887 -2.035 1.00 0.00 N ATOM 295 CA VAL A 42 1.970 -2.688 -2.407 1.00 0.00 C ATOM 296 C VAL A 42 2.857 -2.305 -1.205 1.00 0.00 C ATOM 297 O VAL A 42 4.023 -2.697 -1.153 1.00 0.00 O ATOM 298 CB VAL A 42 2.062 -1.594 -3.497 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.494 -1.361 -3.989 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.214 -1.948 -4.730 1.00 0.00 C ATOM 0 H VAL A 42 -0.079 -2.329 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 42 2.345 -3.639 -2.785 1.00 0.00 H new ATOM 0 HB VAL A 42 1.689 -0.690 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.494 -0.583 -4.752 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.120 -1.049 -3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.888 -2.285 -4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.304 -1.156 -5.473 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.566 -2.887 -5.156 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.170 -2.052 -4.436 1.00 0.00 H new ATOM 310 N CYS A 43 2.304 -1.566 -0.238 1.00 0.00 N ATOM 311 CA CYS A 43 3.009 -0.956 0.891 1.00 0.00 C ATOM 312 C CYS A 43 2.087 -0.867 2.134 1.00 0.00 C ATOM 313 O CYS A 43 1.106 -1.602 2.256 1.00 0.00 O ATOM 314 CB CYS A 43 3.508 0.415 0.388 1.00 0.00 C ATOM 315 SG CYS A 43 4.717 1.157 1.516 1.00 0.00 S ATOM 0 H CYS A 43 1.304 -1.368 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 43 3.858 -1.553 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.958 0.297 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.659 1.089 0.273 1.00 0.00 H new ATOM 0 HG CYS A 43 5.912 1.019 1.023 1.00 0.00 H new ATOM 320 N PHE A 44 2.408 0.045 3.049 1.00 0.00 N ATOM 321 CA PHE A 44 1.600 0.479 4.194 1.00 0.00 C ATOM 322 C PHE A 44 1.612 2.012 4.398 1.00 0.00 C ATOM 323 O PHE A 44 0.746 2.535 5.102 1.00 0.00 O ATOM 324 CB PHE A 44 2.094 -0.234 5.465 1.00 0.00 C ATOM 325 CG PHE A 44 3.397 0.310 6.030 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.633 -0.052 5.459 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.370 1.207 7.117 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.831 0.482 5.968 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.569 1.741 7.626 1.00 0.00 C ATOM 330 CZ PHE A 44 5.800 1.379 7.050 1.00 0.00 C ATOM 0 H PHE A 44 3.301 0.536 3.010 1.00 0.00 H new ATOM 0 HA PHE A 44 0.566 0.206 3.985 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.322 -0.160 6.231 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.223 -1.294 5.244 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.661 -0.741 4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.426 1.486 7.561 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.776 0.202 5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.544 2.428 8.459 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.720 1.790 7.438 1.00 0.00 H new ATOM 340 N LYS A 45 2.573 2.738 3.791 1.00 0.00 N ATOM 341 CA LYS A 45 2.784 4.187 3.991 1.00 0.00 C ATOM 342 C LYS A 45 3.511 4.865 2.820 1.00 0.00 C ATOM 343 O LYS A 45 2.952 5.767 2.196 1.00 0.00 O ATOM 344 CB LYS A 45 3.573 4.367 5.306 1.00 0.00 C ATOM 345 CG LYS A 45 3.871 5.836 5.657 1.00 0.00 C ATOM 346 CD LYS A 45 4.684 5.977 6.953 1.00 0.00 C ATOM 347 CE LYS A 45 6.102 5.401 6.811 1.00 0.00 C ATOM 348 NZ LYS A 45 6.915 5.633 8.033 1.00 0.00 N ATOM 0 H LYS A 45 3.237 2.326 3.135 1.00 0.00 H new ATOM 0 HA LYS A 45 1.811 4.675 4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.008 3.916 6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.515 3.823 5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.419 6.299 4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.932 6.380 5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.747 7.030 7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.165 5.466 7.764 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.042 4.331 6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.596 5.858 5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.865 5.231 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.993 6.655 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.457 5.176 8.847 1.00 0.00 H new ATOM 362 N CYS A 46 4.749 4.455 2.540 1.00 0.00 N ATOM 363 CA CYS A 46 5.681 5.134 1.634 1.00 0.00 C ATOM 364 C CYS A 46 5.365 4.951 0.133 1.00 0.00 C ATOM 365 O CYS A 46 5.559 5.894 -0.637 1.00 0.00 O ATOM 366 CB CYS A 46 7.125 4.728 2.002 1.00 0.00 C ATOM 367 SG CYS A 46 7.264 3.067 2.732 1.00 0.00 S ATOM 0 H CYS A 46 5.146 3.611 2.952 1.00 0.00 H new ATOM 0 HA CYS A 46 5.560 6.207 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.744 4.773 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.529 5.457 2.704 1.00 0.00 H new ATOM 0 HG CYS A 46 6.277 2.328 2.320 1.00 0.00 H new ATOM 372 N LYS A 47 4.810 3.794 -0.266 1.00 0.00 N ATOM 373 CA LYS A 47 4.171 3.476 -1.571 1.00 0.00 C ATOM 374 C LYS A 47 4.861 3.967 -2.867 1.00 0.00 C ATOM 375 O LYS A 47 4.201 4.132 -3.894 1.00 0.00 O ATOM 376 CB LYS A 47 2.665 3.817 -1.488 1.00 0.00 C ATOM 377 CG LYS A 47 2.362 5.311 -1.297 1.00 0.00 C ATOM 378 CD LYS A 47 0.860 5.564 -1.130 1.00 0.00 C ATOM 379 CE LYS A 47 0.593 6.991 -0.632 1.00 0.00 C ATOM 380 NZ LYS A 47 0.887 7.136 0.819 1.00 0.00 N ATOM 0 H LYS A 47 4.791 2.988 0.359 1.00 0.00 H new ATOM 0 HA LYS A 47 4.312 2.403 -1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.176 3.473 -2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.224 3.261 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.894 5.682 -0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.733 5.871 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.353 5.407 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.443 4.845 -0.425 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.204 7.694 -1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.449 7.252 -0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.859 8.142 1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.176 6.615 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.832 6.752 1.022 1.00 0.00 H new ATOM 394 N GLN A 48 6.181 4.176 -2.851 1.00 0.00 N ATOM 395 CA GLN A 48 6.966 4.583 -4.031 1.00 0.00 C ATOM 396 C GLN A 48 7.046 3.458 -5.097 1.00 0.00 C ATOM 397 O GLN A 48 6.999 2.282 -4.717 1.00 0.00 O ATOM 398 CB GLN A 48 8.378 5.025 -3.598 1.00 0.00 C ATOM 399 CG GLN A 48 8.405 6.202 -2.608 1.00 0.00 C ATOM 400 CD GLN A 48 7.668 7.435 -3.130 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.113 8.119 -4.045 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.513 7.759 -2.591 1.00 0.00 N ATOM 0 H GLN A 48 6.746 4.067 -2.009 1.00 0.00 H new ATOM 0 HA GLN A 48 6.453 5.425 -4.496 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.888 4.175 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.946 5.301 -4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.956 5.888 -1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.441 6.467 -2.395 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.131 7.199 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.999 8.570 -2.935 1.00 0.00 H new ATOM 411 N PRO A 49 7.215 3.775 -6.402 1.00 0.00 N ATOM 412 CA PRO A 49 7.061 2.840 -7.535 1.00 0.00 C ATOM 413 C PRO A 49 7.822 1.498 -7.520 1.00 0.00 C ATOM 414 O PRO A 49 7.412 0.578 -8.231 1.00 0.00 O ATOM 415 CB PRO A 49 7.458 3.641 -8.781 1.00 0.00 C ATOM 416 CG PRO A 49 7.070 5.067 -8.417 1.00 0.00 C ATOM 417 CD PRO A 49 7.382 5.132 -6.924 1.00 0.00 C ATOM 0 HA PRO A 49 6.028 2.496 -7.492 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.524 3.555 -8.992 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.929 3.294 -9.668 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.646 5.800 -8.983 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.017 5.264 -8.619 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.398 5.489 -6.756 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.712 5.827 -6.418 1.00 0.00 H new ATOM 425 N GLY A 50 8.910 1.359 -6.752 1.00 0.00 N ATOM 426 CA GLY A 50 9.709 0.120 -6.682 1.00 0.00 C ATOM 427 C GLY A 50 10.440 -0.143 -5.358 1.00 0.00 C ATOM 428 O GLY A 50 11.163 -1.133 -5.244 1.00 0.00 O ATOM 0 H GLY A 50 9.267 2.106 -6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.049 -0.724 -6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.448 0.144 -7.482 1.00 0.00 H new ATOM 432 N HIS A 51 10.264 0.715 -4.345 1.00 0.00 N ATOM 433 CA HIS A 51 10.938 0.606 -3.041 1.00 0.00 C ATOM 434 C HIS A 51 10.577 -0.673 -2.254 1.00 0.00 C ATOM 435 O HIS A 51 11.370 -1.164 -1.451 1.00 0.00 O ATOM 436 CB HIS A 51 10.596 1.848 -2.197 1.00 0.00 C ATOM 437 CG HIS A 51 9.248 1.755 -1.514 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.011 1.639 -2.118 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.060 1.519 -0.178 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.113 1.321 -1.174 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.704 1.244 0.028 1.00 0.00 N ATOM 0 H HIS A 51 9.639 1.519 -4.408 1.00 0.00 H new ATOM 0 HA HIS A 51 12.008 0.545 -3.242 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.369 1.990 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.611 2.730 -2.838 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.815 1.772 -3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.825 1.541 0.584 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.062 1.151 -1.356 1.00 0.00 H new ATOM 449 N PHE A 52 9.364 -1.198 -2.457 1.00 0.00 N ATOM 450 CA PHE A 52 8.782 -2.265 -1.640 1.00 0.00 C ATOM 451 C PHE A 52 9.605 -3.555 -1.703 1.00 0.00 C ATOM 452 O PHE A 52 9.881 -4.146 -0.661 1.00 0.00 O ATOM 453 CB PHE A 52 7.309 -2.475 -2.030 1.00 0.00 C ATOM 454 CG PHE A 52 7.042 -2.664 -3.513 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.780 -1.546 -4.332 1.00 0.00 C ATOM 456 CD2 PHE A 52 7.050 -3.954 -4.079 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.533 -1.719 -5.704 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.808 -4.123 -5.455 1.00 0.00 C ATOM 459 CZ PHE A 52 6.551 -3.006 -6.269 1.00 0.00 C ATOM 0 H PHE A 52 8.749 -0.886 -3.208 1.00 0.00 H new ATOM 0 HA PHE A 52 8.810 -1.958 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.932 -3.348 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.734 -1.617 -1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.769 -0.555 -3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.242 -4.815 -3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.329 -0.861 -6.327 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.820 -5.113 -5.887 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.368 -3.136 -7.325 1.00 0.00 H new ATOM 469 N SER A 53 10.118 -3.927 -2.880 1.00 0.00 N ATOM 470 CA SER A 53 10.988 -5.097 -3.102 1.00 0.00 C ATOM 471 C SER A 53 12.308 -5.097 -2.302 1.00 0.00 C ATOM 472 O SER A 53 13.023 -6.102 -2.308 1.00 0.00 O ATOM 473 CB SER A 53 11.312 -5.221 -4.596 1.00 0.00 C ATOM 474 OG SER A 53 10.118 -5.291 -5.363 1.00 0.00 O ATOM 0 H SER A 53 9.935 -3.406 -3.738 1.00 0.00 H new ATOM 0 HA SER A 53 10.417 -5.951 -2.736 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.907 -4.366 -4.917 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.915 -6.112 -4.770 1.00 0.00 H new ATOM 0 HG SER A 53 10.344 -5.368 -6.314 1.00 0.00 H new ATOM 480 N LYS A 54 12.634 -3.993 -1.609 1.00 0.00 N ATOM 481 CA LYS A 54 13.817 -3.829 -0.748 1.00 0.00 C ATOM 482 C LYS A 54 13.517 -3.168 0.614 1.00 0.00 C ATOM 483 O LYS A 54 14.450 -2.752 1.303 1.00 0.00 O ATOM 484 CB LYS A 54 14.927 -3.106 -1.541 1.00 0.00 C ATOM 485 CG LYS A 54 14.554 -1.674 -1.971 1.00 0.00 C ATOM 486 CD LYS A 54 15.716 -0.927 -2.642 1.00 0.00 C ATOM 487 CE LYS A 54 16.104 -1.551 -3.990 1.00 0.00 C ATOM 488 NZ LYS A 54 17.210 -0.799 -4.639 1.00 0.00 N ATOM 0 H LYS A 54 12.055 -3.154 -1.635 1.00 0.00 H new ATOM 0 HA LYS A 54 14.170 -4.823 -0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.830 -3.069 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.166 -3.691 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.710 -1.716 -2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.225 -1.112 -1.097 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.437 0.116 -2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.581 -0.932 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.406 -2.587 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.236 -1.565 -4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 17.448 -1.246 -5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.911 0.183 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 18.046 -0.807 -4.020 1.00 0.00 H new ATOM 502 N GLN A 55 12.240 -3.066 1.015 1.00 0.00 N ATOM 503 CA GLN A 55 11.846 -2.530 2.331 1.00 0.00 C ATOM 504 C GLN A 55 10.538 -3.135 2.887 1.00 0.00 C ATOM 505 O GLN A 55 10.530 -3.639 4.013 1.00 0.00 O ATOM 506 CB GLN A 55 11.724 -0.998 2.227 1.00 0.00 C ATOM 507 CG GLN A 55 11.634 -0.338 3.613 1.00 0.00 C ATOM 508 CD GLN A 55 11.293 1.144 3.507 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.150 2.013 3.405 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.022 1.478 3.520 1.00 0.00 N ATOM 0 H GLN A 55 11.450 -3.352 0.437 1.00 0.00 H new ATOM 0 HA GLN A 55 12.624 -2.813 3.040 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.585 -0.600 1.690 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.839 -0.742 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.875 -0.845 4.210 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.583 -0.457 4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.306 0.757 3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.752 2.459 3.445 1.00 0.00 H new ATOM 519 N CYS A 56 9.449 -3.102 2.109 1.00 0.00 N ATOM 520 CA CYS A 56 8.081 -3.411 2.560 1.00 0.00 C ATOM 521 C CYS A 56 7.559 -4.784 2.063 1.00 0.00 C ATOM 522 O CYS A 56 6.448 -5.201 2.409 1.00 0.00 O ATOM 523 CB CYS A 56 7.159 -2.254 2.126 1.00 0.00 C ATOM 524 SG CYS A 56 7.740 -0.669 2.801 1.00 0.00 S ATOM 0 H CYS A 56 9.493 -2.853 1.121 1.00 0.00 H new ATOM 0 HA CYS A 56 8.088 -3.500 3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.126 -2.200 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.142 -2.447 2.467 1.00 0.00 H new ATOM 0 HG CYS A 56 7.773 0.220 1.853 1.00 0.00 H new ATOM 529 N ARG A 57 8.354 -5.479 1.238 1.00 0.00 N ATOM 530 CA ARG A 57 8.051 -6.764 0.583 1.00 0.00 C ATOM 531 C ARG A 57 9.314 -7.599 0.275 1.00 0.00 C ATOM 532 O ARG A 57 9.284 -8.475 -0.593 1.00 0.00 O ATOM 533 CB ARG A 57 7.227 -6.465 -0.694 1.00 0.00 C ATOM 534 CG ARG A 57 6.220 -7.560 -1.093 1.00 0.00 C ATOM 535 CD ARG A 57 5.241 -7.962 0.027 1.00 0.00 C ATOM 536 NE ARG A 57 4.671 -6.790 0.722 1.00 0.00 N ATOM 537 CZ ARG A 57 3.564 -6.137 0.430 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.776 -6.485 -0.546 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.211 -5.096 1.119 1.00 0.00 N ATOM 0 H ARG A 57 9.284 -5.140 0.993 1.00 0.00 H new ATOM 0 HA ARG A 57 7.471 -7.383 1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.685 -5.531 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.916 -6.307 -1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.647 -7.214 -1.953 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.771 -8.445 -1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.433 -8.558 -0.397 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.758 -8.593 0.749 1.00 0.00 H new ATOM 0 HE ARG A 57 5.197 -6.444 1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.005 -7.294 -1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.929 -5.948 -0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.792 -4.776 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.353 -4.597 0.886 1.00 0.00 H new ATOM 553 N SER A 58 10.427 -7.304 0.963 1.00 0.00 N ATOM 554 CA SER A 58 11.751 -7.952 0.838 1.00 0.00 C ATOM 555 C SER A 58 11.704 -9.487 0.871 1.00 0.00 C ATOM 556 O SER A 58 11.059 -10.057 1.781 1.00 0.00 O ATOM 557 CB SER A 58 12.681 -7.455 1.946 1.00 0.00 C ATOM 558 OG SER A 58 12.748 -6.038 1.922 1.00 0.00 O ATOM 559 OXT SER A 58 12.350 -10.117 0.001 1.00 0.00 O ATOM 0 H SER A 58 10.432 -6.563 1.664 1.00 0.00 H new ATOM 0 HA SER A 58 12.127 -7.672 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.318 -7.794 2.916 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.677 -7.877 1.813 1.00 0.00 H new ATOM 0 HG SER A 58 13.344 -5.727 2.635 1.00 0.00 H new