USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 172:sc= -0.1 USER MOD Set 1.2: A 50 CYS SG : rot -60:sc= 0.228 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.198 K(o=0.17,f=-1.7!) USER MOD Set 1.4: A 60 CYS SG : rot 104:sc= 0.243 USER MOD Set 2.1: A 21 CYS SG : rot 40:sc= 0.0931 USER MOD Set 2.2: A 24 CYS SG : rot -54:sc= -0.95 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -1.65 F(o=-3.9,f=-2.7) USER MOD Set 2.4: A 34 CYS SG : rot 102:sc= -0.221 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -3.39 X(o=-3.4,f=-3) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.512 K(o=-0.51,f=-2.7!) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.195 K(o=-0.2,f=-1.5!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.178 K(o=-0.18,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.504 1.464 -3.117 1.00 31.02 N ATOM 33 CA ALA A 17 9.747 1.851 -4.500 1.00 43.22 C ATOM 34 C ALA A 17 10.606 3.108 -4.576 1.00 63.45 C ATOM 35 O ALA A 17 10.606 3.812 -5.586 1.00 52.31 O ATOM 36 CB ALA A 17 8.428 2.066 -5.228 1.00 3.13 C ATOM 0 HA ALA A 17 10.290 1.041 -4.987 1.00 43.22 H new ATOM 0 HB1 ALA A 17 8.625 2.355 -6.260 1.00 3.13 H new ATOM 0 HB2 ALA A 17 7.850 1.142 -5.214 1.00 3.13 H new ATOM 0 HB3 ALA A 17 7.863 2.855 -4.732 1.00 3.13 H new ATOM 42 N ARG A 18 11.335 3.387 -3.501 1.00 14.15 N ATOM 43 CA ARG A 18 12.198 4.561 -3.445 1.00 20.12 C ATOM 44 C ARG A 18 13.137 4.603 -4.646 1.00 62.32 C ATOM 45 O ARG A 18 13.759 3.601 -4.997 1.00 34.33 O ATOM 46 CB ARG A 18 13.010 4.563 -2.148 1.00 44.43 C ATOM 47 CG ARG A 18 12.627 5.679 -1.191 1.00 1.21 C ATOM 48 CD ARG A 18 13.741 6.705 -1.057 1.00 74.23 C ATOM 49 NE ARG A 18 14.755 6.288 -0.092 1.00 61.03 N ATOM 50 CZ ARG A 18 15.748 7.071 0.316 1.00 44.04 C ATOM 51 NH1 ARG A 18 15.859 8.306 -0.156 1.00 11.23 N ATOM 52 NH2 ARG A 18 16.632 6.620 1.196 1.00 70.04 N ATOM 0 H ARG A 18 11.345 2.816 -2.656 1.00 14.15 H new ATOM 0 HA ARG A 18 11.565 5.448 -3.470 1.00 20.12 H new ATOM 0 HB2 ARG A 18 12.879 3.604 -1.646 1.00 44.43 H new ATOM 0 HB3 ARG A 18 14.068 4.653 -2.392 1.00 44.43 H new ATOM 0 HG2 ARG A 18 11.720 6.169 -1.546 1.00 1.21 H new ATOM 0 HG3 ARG A 18 12.399 5.258 -0.212 1.00 1.21 H new ATOM 0 HD2 ARG A 18 14.208 6.862 -2.029 1.00 74.23 H new ATOM 0 HD3 ARG A 18 13.318 7.661 -0.749 1.00 74.23 H new ATOM 0 HE ARG A 18 14.698 5.344 0.290 1.00 61.03 H new ATOM 0 HH11 ARG A 18 15.181 8.656 -0.833 1.00 11.23 H new ATOM 0 HH12 ARG A 18 16.622 8.906 0.158 1.00 11.23 H new ATOM 0 HH21 ARG A 18 16.550 5.671 1.561 1.00 70.04 H new ATOM 0 HH22 ARG A 18 17.394 7.222 1.508 1.00 70.04 H new ATOM 66 N GLY A 19 13.235 5.771 -5.274 1.00 42.10 N ATOM 67 CA GLY A 19 14.099 5.922 -6.430 1.00 1.12 C ATOM 68 C GLY A 19 13.351 5.762 -7.739 1.00 41.01 C ATOM 69 O GLY A 19 13.794 6.250 -8.779 1.00 52.21 O ATOM 0 H GLY A 19 12.731 6.615 -5.003 1.00 42.10 H new ATOM 0 HA2 GLY A 19 14.569 6.905 -6.402 1.00 1.12 H new ATOM 0 HA3 GLY A 19 14.899 5.184 -6.380 1.00 1.12 H new ATOM 73 N LEU A 20 12.215 5.075 -7.688 1.00 63.10 N ATOM 74 CA LEU A 20 11.404 4.851 -8.880 1.00 13.21 C ATOM 75 C LEU A 20 10.174 5.752 -8.880 1.00 0.43 C ATOM 76 O LEU A 20 9.387 5.695 -7.936 1.00 43.13 O ATOM 77 CB LEU A 20 10.976 3.384 -8.960 1.00 55.31 C ATOM 78 CG LEU A 20 11.795 2.496 -9.897 1.00 53.54 C ATOM 79 CD1 LEU A 20 12.224 1.222 -9.186 1.00 11.11 C ATOM 80 CD2 LEU A 20 11.000 2.166 -11.151 1.00 60.21 C ATOM 0 H LEU A 20 11.835 4.664 -6.835 1.00 63.10 H new ATOM 0 HA LEU A 20 12.010 5.095 -9.753 1.00 13.21 H new ATOM 0 HB2 LEU A 20 11.020 2.958 -7.958 1.00 55.31 H new ATOM 0 HB3 LEU A 20 9.933 3.347 -9.276 1.00 55.31 H new ATOM 0 HG LEU A 20 12.691 3.043 -10.192 1.00 53.54 H new ATOM 0 HD11 LEU A 20 12.806 0.603 -9.869 1.00 11.11 H new ATOM 0 HD12 LEU A 20 12.833 1.477 -8.319 1.00 11.11 H new ATOM 0 HD13 LEU A 20 11.341 0.672 -8.860 1.00 11.11 H new ATOM 0 HD21 LEU A 20 11.599 1.533 -11.806 1.00 60.21 H new ATOM 0 HD22 LEU A 20 10.086 1.640 -10.875 1.00 60.21 H new ATOM 0 HD23 LEU A 20 10.744 3.088 -11.673 1.00 60.21 H new ATOM 92 N CYS A 21 10.035 6.552 -9.926 1.00 72.22 N ATOM 93 CA CYS A 21 8.900 7.453 -10.033 1.00 64.41 C ATOM 94 C CYS A 21 7.653 6.620 -10.334 1.00 22.01 C ATOM 95 O CYS A 21 7.708 5.566 -10.967 1.00 51.05 O ATOM 96 CB CYS A 21 9.133 8.533 -11.091 1.00 61.25 C ATOM 97 SG CYS A 21 7.809 9.793 -11.003 1.00 4.14 S ATOM 0 H CYS A 21 10.689 6.595 -10.707 1.00 72.22 H new ATOM 0 HA CYS A 21 8.763 7.983 -9.091 1.00 64.41 H new ATOM 0 HB2 CYS A 21 10.104 9.003 -10.935 1.00 61.25 H new ATOM 0 HB3 CYS A 21 9.152 8.083 -12.084 1.00 61.25 H new ATOM 0 HG CYS A 21 7.522 10.034 -9.758 1.00 4.14 H new ATOM 102 N TYR A 22 6.515 7.121 -9.862 1.00 55.44 N ATOM 103 CA TYR A 22 5.241 6.443 -10.065 1.00 32.24 C ATOM 104 C TYR A 22 4.311 7.280 -10.939 1.00 14.10 C ATOM 105 O TYR A 22 3.398 6.754 -11.577 1.00 33.05 O ATOM 106 CB TYR A 22 4.572 6.158 -8.718 1.00 71.13 C ATOM 107 CG TYR A 22 3.068 6.033 -8.803 1.00 23.33 C ATOM 108 CD1 TYR A 22 2.477 4.991 -9.506 1.00 1.42 C ATOM 109 CD2 TYR A 22 2.238 6.958 -8.182 1.00 20.52 C ATOM 110 CE1 TYR A 22 1.103 4.873 -9.587 1.00 11.10 C ATOM 111 CE2 TYR A 22 0.863 6.848 -8.257 1.00 15.21 C ATOM 112 CZ TYR A 22 0.300 5.803 -8.961 1.00 14.13 C ATOM 113 OH TYR A 22 -1.069 5.690 -9.038 1.00 43.43 O ATOM 0 H TYR A 22 6.450 7.993 -9.337 1.00 55.44 H new ATOM 0 HA TYR A 22 5.437 5.499 -10.574 1.00 32.24 H new ATOM 0 HB2 TYR A 22 4.982 5.236 -8.306 1.00 71.13 H new ATOM 0 HB3 TYR A 22 4.823 6.958 -8.021 1.00 71.13 H new ATOM 0 HD1 TYR A 22 3.102 4.261 -9.998 1.00 1.42 H new ATOM 0 HD2 TYR A 22 2.675 7.777 -7.631 1.00 20.52 H new ATOM 0 HE1 TYR A 22 0.660 4.056 -10.138 1.00 11.10 H new ATOM 0 HE2 TYR A 22 0.232 7.575 -7.768 1.00 15.21 H new ATOM 0 HH TYR A 22 -1.486 6.425 -8.542 1.00 43.43 H new ATOM 123 N THR A 23 4.552 8.586 -10.965 1.00 64.52 N ATOM 124 CA THR A 23 3.738 9.498 -11.761 1.00 34.24 C ATOM 125 C THR A 23 3.919 9.238 -13.251 1.00 1.13 C ATOM 126 O THR A 23 2.930 9.222 -13.983 1.00 72.33 O ATOM 127 CB THR A 23 4.087 10.969 -11.461 1.00 10.10 C ATOM 128 OG1 THR A 23 4.080 11.196 -10.048 1.00 31.42 O ATOM 129 CG2 THR A 23 3.097 11.907 -12.135 1.00 53.35 C ATOM 0 H THR A 23 5.304 9.037 -10.444 1.00 64.52 H new ATOM 0 HA THR A 23 2.699 9.316 -11.487 1.00 34.24 H new ATOM 0 HB THR A 23 5.083 11.171 -11.856 1.00 10.10 H new ATOM 0 HG1 THR A 23 4.304 12.132 -9.866 1.00 31.42 H new ATOM 0 HG21 THR A 23 3.363 12.940 -11.909 1.00 53.35 H new ATOM 0 HG22 THR A 23 3.126 11.752 -13.214 1.00 53.35 H new ATOM 0 HG23 THR A 23 2.092 11.702 -11.766 1.00 53.35 H new ATOM 137 N CYS A 24 5.163 9.040 -13.664 1.00 25.11 N ATOM 138 CA CYS A 24 5.453 8.783 -15.065 1.00 15.33 C ATOM 139 C CYS A 24 5.934 7.336 -15.196 1.00 52.15 C ATOM 140 O CYS A 24 5.619 6.627 -16.152 1.00 32.42 O ATOM 141 CB CYS A 24 6.473 9.777 -15.623 1.00 53.12 C ATOM 142 SG CYS A 24 8.087 9.553 -14.788 1.00 51.31 S ATOM 0 H CYS A 24 5.980 9.052 -13.054 1.00 25.11 H new ATOM 0 HA CYS A 24 4.549 8.920 -15.659 1.00 15.33 H new ATOM 0 HB2 CYS A 24 6.586 9.630 -16.697 1.00 53.12 H new ATOM 0 HB3 CYS A 24 6.117 10.797 -15.477 1.00 53.12 H new ATOM 0 HG CYS A 24 7.923 9.626 -13.500 1.00 51.31 H new ATOM 147 N GLY A 25 6.714 6.910 -14.207 1.00 64.41 N ATOM 148 CA GLY A 25 7.241 5.558 -14.206 1.00 60.23 C ATOM 149 C GLY A 25 8.697 5.504 -14.625 1.00 3.41 C ATOM 150 O GLY A 25 9.127 4.552 -15.277 1.00 42.00 O ATOM 0 H GLY A 25 6.990 7.478 -13.406 1.00 64.41 H new ATOM 0 HA2 GLY A 25 7.137 5.131 -13.208 1.00 60.23 H new ATOM 0 HA3 GLY A 25 6.649 4.940 -14.880 1.00 60.23 H new ATOM 154 N SER A 26 9.458 6.527 -14.251 1.00 65.33 N ATOM 155 CA SER A 26 10.873 6.594 -14.597 1.00 61.24 C ATOM 156 C SER A 26 11.743 6.206 -13.405 1.00 4.20 C ATOM 157 O SER A 26 11.769 6.883 -12.376 1.00 42.23 O ATOM 158 CB SER A 26 11.237 8.002 -15.071 1.00 54.24 C ATOM 159 OG SER A 26 12.390 7.980 -15.896 1.00 4.25 O ATOM 0 H SER A 26 9.119 7.321 -13.708 1.00 65.33 H new ATOM 0 HA SER A 26 11.058 5.886 -15.405 1.00 61.24 H new ATOM 0 HB2 SER A 26 10.400 8.432 -15.622 1.00 54.24 H new ATOM 0 HB3 SER A 26 11.415 8.645 -14.209 1.00 54.24 H new ATOM 0 HG SER A 26 12.601 8.892 -16.187 1.00 4.25 H new ATOM 165 N PRO A 27 12.472 5.089 -13.545 1.00 32.55 N ATOM 166 CA PRO A 27 13.357 4.585 -12.490 1.00 5.40 C ATOM 167 C PRO A 27 14.578 5.473 -12.284 1.00 61.20 C ATOM 168 O PRO A 27 15.607 5.291 -12.933 1.00 33.03 O ATOM 169 CB PRO A 27 13.778 3.208 -13.010 1.00 50.32 C ATOM 170 CG PRO A 27 13.645 3.305 -14.491 1.00 73.11 C ATOM 171 CD PRO A 27 12.489 4.233 -14.743 1.00 22.12 C ATOM 0 HA PRO A 27 12.861 4.557 -11.520 1.00 5.40 H new ATOM 0 HB2 PRO A 27 14.801 2.971 -12.719 1.00 50.32 H new ATOM 0 HB3 PRO A 27 13.141 2.421 -12.606 1.00 50.32 H new ATOM 0 HG2 PRO A 27 14.560 3.691 -14.941 1.00 73.11 H new ATOM 0 HG3 PRO A 27 13.462 2.325 -14.931 1.00 73.11 H new ATOM 0 HD2 PRO A 27 12.633 4.817 -15.652 1.00 22.12 H new ATOM 0 HD3 PRO A 27 11.553 3.687 -14.860 1.00 22.12 H new ATOM 179 N GLY A 28 14.456 6.437 -11.376 1.00 51.35 N ATOM 180 CA GLY A 28 15.559 7.339 -11.100 1.00 71.54 C ATOM 181 C GLY A 28 15.149 8.506 -10.224 1.00 4.43 C ATOM 182 O GLY A 28 15.870 8.882 -9.300 1.00 51.10 O ATOM 0 H GLY A 28 13.614 6.609 -10.827 1.00 51.35 H new ATOM 0 HA2 GLY A 28 16.362 6.787 -10.612 1.00 71.54 H new ATOM 0 HA3 GLY A 28 15.959 7.718 -12.041 1.00 71.54 H new ATOM 186 N HIS A 29 13.986 9.082 -10.514 1.00 51.10 N ATOM 187 CA HIS A 29 13.481 10.214 -9.746 1.00 22.35 C ATOM 188 C HIS A 29 12.125 9.887 -9.126 1.00 61.44 C ATOM 189 O HIS A 29 11.633 8.765 -9.241 1.00 65.21 O ATOM 190 CB HIS A 29 13.363 11.450 -10.636 1.00 64.33 C ATOM 191 CG HIS A 29 12.286 11.341 -11.673 1.00 61.51 C ATOM 192 ND1 HIS A 29 10.938 11.369 -11.555 1.00 21.35 N flip ATOM 193 CD2 HIS A 29 12.549 11.182 -13.017 1.00 64.12 C flip ATOM 194 CE1 HIS A 29 10.416 11.228 -12.818 1.00 32.14 C flip ATOM 195 NE2 HIS A 29 11.409 11.118 -13.682 1.00 20.53 N flip ATOM 0 H HIS A 29 13.376 8.783 -11.275 1.00 51.10 H new ATOM 0 HA HIS A 29 14.188 10.421 -8.943 1.00 22.35 H new ATOM 0 HB2 HIS A 29 13.167 12.321 -10.010 1.00 64.33 H new ATOM 0 HB3 HIS A 29 14.318 11.623 -11.132 1.00 64.33 H new ATOM 0 HD1 HIS A 29 10.408 11.475 -10.690 1.00 21.35 H new ATOM 0 HD2 HIS A 29 13.533 11.120 -13.457 1.00 64.12 H new ATOM 0 HE1 HIS A 29 9.365 11.210 -13.064 1.00 32.14 H new ATOM 203 N TYR A 30 11.528 10.875 -8.469 1.00 22.23 N ATOM 204 CA TYR A 30 10.230 10.693 -7.828 1.00 54.45 C ATOM 205 C TYR A 30 9.257 11.791 -8.245 1.00 13.15 C ATOM 206 O TYR A 30 9.624 12.718 -8.966 1.00 3.41 O ATOM 207 CB TYR A 30 10.386 10.685 -6.306 1.00 14.31 C ATOM 208 CG TYR A 30 9.954 9.387 -5.660 1.00 70.52 C ATOM 209 CD1 TYR A 30 10.645 8.206 -5.898 1.00 32.12 C ATOM 210 CD2 TYR A 30 8.854 9.344 -4.813 1.00 21.22 C ATOM 211 CE1 TYR A 30 10.253 7.019 -5.311 1.00 0.44 C ATOM 212 CE2 TYR A 30 8.455 8.162 -4.220 1.00 51.30 C ATOM 213 CZ TYR A 30 9.158 7.002 -4.471 1.00 42.43 C ATOM 214 OH TYR A 30 8.764 5.821 -3.884 1.00 44.04 O ATOM 0 H TYR A 30 11.922 11.810 -8.366 1.00 22.23 H new ATOM 0 HA TYR A 30 9.826 9.733 -8.150 1.00 54.45 H new ATOM 0 HB2 TYR A 30 11.429 10.877 -6.055 1.00 14.31 H new ATOM 0 HB3 TYR A 30 9.801 11.503 -5.885 1.00 14.31 H new ATOM 0 HD1 TYR A 30 11.503 8.216 -6.553 1.00 32.12 H new ATOM 0 HD2 TYR A 30 8.301 10.250 -4.615 1.00 21.22 H new ATOM 0 HE1 TYR A 30 10.800 6.109 -5.508 1.00 0.44 H new ATOM 0 HE2 TYR A 30 7.598 8.146 -3.564 1.00 51.30 H new ATOM 0 HH TYR A 30 7.978 5.982 -3.321 1.00 44.04 H new ATOM 224 N GLN A 31 8.016 11.678 -7.785 1.00 20.25 N ATOM 225 CA GLN A 31 6.989 12.662 -8.109 1.00 5.42 C ATOM 226 C GLN A 31 7.461 14.072 -7.776 1.00 35.23 C ATOM 227 O GLN A 31 7.193 15.018 -8.516 1.00 34.51 O ATOM 228 CB GLN A 31 5.697 12.350 -7.350 1.00 71.15 C ATOM 229 CG GLN A 31 5.785 12.631 -5.859 1.00 70.42 C ATOM 230 CD GLN A 31 5.467 14.073 -5.517 1.00 20.31 C ATOM 231 OE1 GLN A 31 4.568 14.678 -6.102 1.00 71.31 O ATOM 232 NE2 GLN A 31 6.205 14.633 -4.565 1.00 10.01 N ATOM 0 H GLN A 31 7.697 10.916 -7.187 1.00 20.25 H new ATOM 0 HA GLN A 31 6.795 12.608 -9.180 1.00 5.42 H new ATOM 0 HB2 GLN A 31 4.884 12.939 -7.775 1.00 71.15 H new ATOM 0 HB3 GLN A 31 5.442 11.301 -7.499 1.00 71.15 H new ATOM 0 HG2 GLN A 31 5.095 11.975 -5.328 1.00 70.42 H new ATOM 0 HG3 GLN A 31 6.788 12.391 -5.506 1.00 70.42 H new ATOM 0 HE21 GLN A 31 6.940 14.095 -4.106 1.00 10.01 H new ATOM 0 HE22 GLN A 31 6.037 15.601 -4.293 1.00 10.01 H new ATOM 241 N ALA A 32 8.165 14.206 -6.656 1.00 74.44 N ATOM 242 CA ALA A 32 8.676 15.502 -6.226 1.00 54.41 C ATOM 243 C ALA A 32 9.632 16.086 -7.261 1.00 31.31 C ATOM 244 O ALA A 32 9.900 17.287 -7.262 1.00 13.11 O ATOM 245 CB ALA A 32 9.370 15.373 -4.877 1.00 64.41 C ATOM 0 H ALA A 32 8.394 13.433 -6.031 1.00 74.44 H new ATOM 0 HA ALA A 32 7.831 16.184 -6.125 1.00 54.41 H new ATOM 0 HB1 ALA A 32 9.747 16.348 -4.567 1.00 64.41 H new ATOM 0 HB2 ALA A 32 8.660 15.006 -4.136 1.00 64.41 H new ATOM 0 HB3 ALA A 32 10.201 14.672 -4.961 1.00 64.41 H new ATOM 251 N GLN A 33 10.143 15.229 -8.139 1.00 21.10 N ATOM 252 CA GLN A 33 11.070 15.661 -9.178 1.00 35.44 C ATOM 253 C GLN A 33 10.634 15.148 -10.545 1.00 43.34 C ATOM 254 O GLN A 33 11.473 15.019 -11.436 1.00 24.05 O ATOM 255 CB GLN A 33 12.485 15.173 -8.864 1.00 30.22 C ATOM 256 CG GLN A 33 13.160 15.943 -7.739 1.00 11.51 C ATOM 257 CD GLN A 33 14.324 15.186 -7.130 1.00 4.34 C ATOM 258 OE1 GLN A 33 14.959 14.364 -7.791 1.00 72.34 O ATOM 259 NE2 GLN A 33 14.609 15.459 -5.862 1.00 5.42 N ATOM 0 H GLN A 33 9.931 14.231 -8.151 1.00 21.10 H new ATOM 0 HA GLN A 33 11.066 16.751 -9.202 1.00 35.44 H new ATOM 0 HB2 GLN A 33 12.445 14.117 -8.597 1.00 30.22 H new ATOM 0 HB3 GLN A 33 13.095 15.251 -9.764 1.00 30.22 H new ATOM 0 HG2 GLN A 33 13.514 16.901 -8.121 1.00 11.51 H new ATOM 0 HG3 GLN A 33 12.427 16.161 -6.962 1.00 11.51 H new ATOM 0 HE21 GLN A 33 14.056 16.148 -5.352 1.00 5.42 H new ATOM 0 HE22 GLN A 33 15.381 14.980 -5.398 1.00 5.42 H new ATOM 268 N CYS A 34 9.346 14.868 -10.682 1.00 1.15 N ATOM 269 CA CYS A 34 8.817 14.371 -11.940 1.00 32.12 C ATOM 270 C CYS A 34 8.672 15.553 -12.900 1.00 22.02 C ATOM 271 O CYS A 34 8.017 16.559 -12.625 1.00 32.20 O ATOM 272 CB CYS A 34 7.493 13.629 -11.744 1.00 33.14 C ATOM 273 SG CYS A 34 7.035 12.749 -13.282 1.00 13.15 S ATOM 0 H CYS A 34 8.653 14.976 -9.941 1.00 1.15 H new ATOM 0 HA CYS A 34 9.507 13.641 -12.364 1.00 32.12 H new ATOM 0 HB2 CYS A 34 7.583 12.919 -10.922 1.00 33.14 H new ATOM 0 HB3 CYS A 34 6.708 14.335 -11.471 1.00 33.14 H new ATOM 0 HG CYS A 34 7.306 11.484 -13.155 1.00 13.15 H new ATOM 278 N PRO A 35 9.311 15.415 -14.070 1.00 51.32 N ATOM 279 CA PRO A 35 9.285 16.444 -15.114 1.00 12.42 C ATOM 280 C PRO A 35 7.913 16.571 -15.768 1.00 73.31 C ATOM 281 O PRO A 35 7.650 17.524 -16.503 1.00 13.21 O ATOM 282 CB PRO A 35 10.317 15.946 -16.129 1.00 44.31 C ATOM 283 CG PRO A 35 10.363 14.471 -15.930 1.00 54.32 C ATOM 284 CD PRO A 35 10.111 14.242 -14.466 1.00 2.11 C ATOM 0 HA PRO A 35 9.503 17.435 -14.715 1.00 12.42 H new ATOM 0 HB2 PRO A 35 10.024 16.199 -17.148 1.00 44.31 H new ATOM 0 HB3 PRO A 35 11.293 16.399 -15.956 1.00 44.31 H new ATOM 0 HG2 PRO A 35 9.609 13.972 -16.538 1.00 54.32 H new ATOM 0 HG3 PRO A 35 11.331 14.067 -16.227 1.00 54.32 H new ATOM 0 HD2 PRO A 35 9.572 13.311 -14.292 1.00 2.11 H new ATOM 0 HD3 PRO A 35 11.042 14.182 -13.903 1.00 2.11 H new ATOM 292 N LYS A 36 7.041 15.607 -15.495 1.00 43.43 N ATOM 293 CA LYS A 36 5.695 15.612 -16.055 1.00 43.30 C ATOM 294 C LYS A 36 4.690 16.165 -15.050 1.00 34.23 C ATOM 295 O LYS A 36 3.494 16.250 -15.334 1.00 71.23 O ATOM 296 CB LYS A 36 5.289 14.196 -16.472 1.00 62.21 C ATOM 297 CG LYS A 36 6.056 13.672 -17.673 1.00 74.10 C ATOM 298 CD LYS A 36 5.182 12.795 -18.554 1.00 32.12 C ATOM 299 CE LYS A 36 4.919 13.446 -19.903 1.00 43.13 C ATOM 300 NZ LYS A 36 5.779 12.869 -20.974 1.00 35.40 N ATOM 0 H LYS A 36 7.242 14.812 -14.889 1.00 43.43 H new ATOM 0 HA LYS A 36 5.696 16.257 -16.934 1.00 43.30 H new ATOM 0 HB2 LYS A 36 5.443 13.520 -15.630 1.00 62.21 H new ATOM 0 HB3 LYS A 36 4.223 14.185 -16.699 1.00 62.21 H new ATOM 0 HG2 LYS A 36 6.437 14.510 -18.256 1.00 74.10 H new ATOM 0 HG3 LYS A 36 6.920 13.101 -17.333 1.00 74.10 H new ATOM 0 HD2 LYS A 36 5.666 11.830 -18.703 1.00 32.12 H new ATOM 0 HD3 LYS A 36 4.234 12.602 -18.051 1.00 32.12 H new ATOM 0 HE2 LYS A 36 3.870 13.317 -20.170 1.00 43.13 H new ATOM 0 HE3 LYS A 36 5.100 14.518 -19.830 1.00 43.13 H new ATOM 0 HZ1 LYS A 36 5.570 13.339 -21.878 1.00 35.40 H new ATOM 0 HZ2 LYS A 36 6.780 13.014 -20.732 1.00 35.40 H new ATOM 0 HZ3 LYS A 36 5.588 11.850 -21.061 1.00 35.40 H new ATOM 314 N LYS A 37 5.182 16.541 -13.874 1.00 22.11 N ATOM 315 CA LYS A 37 4.327 17.090 -12.827 1.00 54.23 C ATOM 316 C LYS A 37 4.149 18.595 -13.004 1.00 12.15 C ATOM 317 O LYS A 37 3.149 19.166 -12.566 1.00 15.44 O ATOM 318 CB LYS A 37 4.923 16.794 -11.449 1.00 22.23 C ATOM 319 CG LYS A 37 4.275 15.612 -10.747 1.00 70.05 C ATOM 320 CD LYS A 37 2.821 15.892 -10.411 1.00 3.14 C ATOM 321 CE LYS A 37 2.526 15.623 -8.944 1.00 21.33 C ATOM 322 NZ LYS A 37 1.121 15.965 -8.588 1.00 3.41 N ATOM 0 H LYS A 37 6.168 16.476 -13.622 1.00 22.11 H new ATOM 0 HA LYS A 37 3.349 16.615 -12.903 1.00 54.23 H new ATOM 0 HB2 LYS A 37 5.990 16.601 -11.558 1.00 22.23 H new ATOM 0 HB3 LYS A 37 4.822 17.679 -10.821 1.00 22.23 H new ATOM 0 HG2 LYS A 37 4.339 14.730 -11.384 1.00 70.05 H new ATOM 0 HG3 LYS A 37 4.823 15.385 -9.833 1.00 70.05 H new ATOM 0 HD2 LYS A 37 2.586 16.930 -10.646 1.00 3.14 H new ATOM 0 HD3 LYS A 37 2.177 15.270 -11.033 1.00 3.14 H new ATOM 0 HE2 LYS A 37 2.711 14.572 -8.723 1.00 21.33 H new ATOM 0 HE3 LYS A 37 3.209 16.204 -8.324 1.00 21.33 H new ATOM 0 HZ1 LYS A 37 0.960 15.767 -7.580 1.00 3.41 H new ATOM 0 HZ2 LYS A 37 0.951 16.974 -8.774 1.00 3.41 H new ATOM 0 HZ3 LYS A 37 0.469 15.393 -9.161 1.00 3.41 H new ATOM 464 N ARG A 46 2.841 35.275 -16.815 1.00 45.22 N ATOM 465 CA ARG A 46 3.334 34.455 -15.715 1.00 0.32 C ATOM 466 C ARG A 46 4.833 34.658 -15.515 1.00 53.50 C ATOM 467 O ARG A 46 5.464 35.329 -16.329 1.00 64.52 O ATOM 468 CB ARG A 46 3.039 32.977 -15.980 1.00 61.33 C ATOM 469 CG ARG A 46 2.910 32.146 -14.715 1.00 12.04 C ATOM 470 CD ARG A 46 2.175 30.841 -14.978 1.00 24.51 C ATOM 471 NE ARG A 46 0.749 30.947 -14.679 1.00 71.32 N ATOM 472 CZ ARG A 46 -0.094 29.922 -14.743 1.00 64.01 C ATOM 473 NH1 ARG A 46 0.344 28.720 -15.092 1.00 65.24 N ATOM 474 NH2 ARG A 46 -1.377 30.098 -14.456 1.00 71.30 N ATOM 0 HA ARG A 46 2.819 34.764 -14.806 1.00 0.32 H new ATOM 0 HB2 ARG A 46 2.115 32.897 -16.553 1.00 61.33 H new ATOM 0 HB3 ARG A 46 3.835 32.561 -16.598 1.00 61.33 H new ATOM 0 HG2 ARG A 46 3.902 31.932 -14.316 1.00 12.04 H new ATOM 0 HG3 ARG A 46 2.377 32.718 -13.955 1.00 12.04 H new ATOM 0 HD2 ARG A 46 2.306 30.555 -16.021 1.00 24.51 H new ATOM 0 HD3 ARG A 46 2.615 30.049 -14.372 1.00 24.51 H new ATOM 0 HE ARG A 46 0.380 31.858 -14.406 1.00 71.32 H new ATOM 0 HH11 ARG A 46 1.330 28.581 -15.312 1.00 65.24 H new ATOM 0 HH12 ARG A 46 -0.305 27.935 -15.140 1.00 65.24 H new ATOM 0 HH21 ARG A 46 -1.717 31.021 -14.186 1.00 71.30 H new ATOM 0 HH22 ARG A 46 -2.023 29.310 -14.505 1.00 71.30 H new ATOM 488 N CYS A 47 5.363 34.080 -14.447 1.00 53.53 N ATOM 489 CA CYS A 47 6.781 34.206 -14.156 1.00 34.12 C ATOM 490 C CYS A 47 7.378 32.800 -14.057 1.00 33.41 C ATOM 491 O CYS A 47 7.017 31.998 -13.197 1.00 4.23 O ATOM 492 CB CYS A 47 7.027 35.021 -12.884 1.00 32.42 C ATOM 493 SG CYS A 47 8.823 35.269 -12.636 1.00 52.15 S ATOM 0 H CYS A 47 4.837 33.524 -13.773 1.00 53.53 H new ATOM 0 HA CYS A 47 7.273 34.753 -14.960 1.00 34.12 H new ATOM 0 HB2 CYS A 47 6.525 35.986 -12.958 1.00 32.42 H new ATOM 0 HB3 CYS A 47 6.601 34.505 -12.024 1.00 32.42 H new ATOM 0 HG CYS A 47 9.015 36.096 -11.651 1.00 52.15 H new ATOM 498 N GLN A 48 8.309 32.520 -14.964 1.00 21.55 N ATOM 499 CA GLN A 48 8.971 31.223 -15.001 1.00 53.21 C ATOM 500 C GLN A 48 10.290 31.262 -14.237 1.00 74.05 C ATOM 501 O GLN A 48 11.225 30.525 -14.551 1.00 14.35 O ATOM 502 CB GLN A 48 9.220 30.795 -16.449 1.00 33.13 C ATOM 503 CG GLN A 48 8.763 29.377 -16.752 1.00 15.00 C ATOM 504 CD GLN A 48 9.799 28.583 -17.523 1.00 15.34 C ATOM 505 OE1 GLN A 48 10.077 28.870 -18.688 1.00 14.40 O ATOM 506 NE2 GLN A 48 10.377 27.577 -16.876 1.00 4.13 N ATOM 0 H GLN A 48 8.621 33.174 -15.682 1.00 21.55 H new ATOM 0 HA GLN A 48 8.316 30.496 -14.521 1.00 53.21 H new ATOM 0 HB2 GLN A 48 8.704 31.485 -17.117 1.00 33.13 H new ATOM 0 HB3 GLN A 48 10.285 30.879 -16.666 1.00 33.13 H new ATOM 0 HG2 GLN A 48 8.539 28.864 -15.817 1.00 15.00 H new ATOM 0 HG3 GLN A 48 7.837 29.412 -17.326 1.00 15.00 H new ATOM 0 HE21 GLN A 48 10.116 27.374 -15.911 1.00 4.13 H new ATOM 0 HE22 GLN A 48 11.082 27.007 -17.344 1.00 4.13 H new ATOM 515 N LEU A 49 10.361 32.129 -13.232 1.00 63.32 N ATOM 516 CA LEU A 49 11.566 32.266 -12.423 1.00 34.32 C ATOM 517 C LEU A 49 11.247 32.105 -10.939 1.00 40.53 C ATOM 518 O LEU A 49 12.056 31.536 -10.208 1.00 43.04 O ATOM 519 CB LEU A 49 12.218 33.627 -12.670 1.00 60.50 C ATOM 520 CG LEU A 49 13.651 33.599 -13.203 1.00 13.32 C ATOM 521 CD1 LEU A 49 13.867 34.711 -14.215 1.00 71.25 C ATOM 522 CD2 LEU A 49 14.648 33.715 -12.059 1.00 72.12 C ATOM 0 H LEU A 49 9.597 32.747 -12.959 1.00 63.32 H new ATOM 0 HA LEU A 49 12.261 31.478 -12.715 1.00 34.32 H new ATOM 0 HB2 LEU A 49 11.600 34.181 -13.377 1.00 60.50 H new ATOM 0 HB3 LEU A 49 12.211 34.186 -11.734 1.00 60.50 H new ATOM 0 HG LEU A 49 13.812 32.645 -13.704 1.00 13.32 H new ATOM 0 HD11 LEU A 49 14.893 34.674 -14.583 1.00 71.25 H new ATOM 0 HD12 LEU A 49 13.178 34.582 -15.049 1.00 71.25 H new ATOM 0 HD13 LEU A 49 13.686 35.675 -13.740 1.00 71.25 H new ATOM 0 HD21 LEU A 49 15.663 33.693 -12.457 1.00 72.12 H new ATOM 0 HD22 LEU A 49 14.486 34.654 -11.529 1.00 72.12 H new ATOM 0 HD23 LEU A 49 14.510 32.881 -11.371 1.00 72.12 H new ATOM 534 N CYS A 50 10.087 32.599 -10.534 1.00 24.43 N ATOM 535 CA CYS A 50 9.676 32.501 -9.143 1.00 53.02 C ATOM 536 C CYS A 50 8.257 31.933 -9.100 1.00 40.01 C ATOM 537 O CYS A 50 7.564 31.985 -8.085 1.00 0.11 O ATOM 538 CB CYS A 50 9.774 33.850 -8.428 1.00 33.32 C ATOM 539 SG CYS A 50 8.322 34.884 -8.842 1.00 72.33 S ATOM 0 H CYS A 50 9.418 33.069 -11.144 1.00 24.43 H new ATOM 0 HA CYS A 50 10.350 31.831 -8.608 1.00 53.02 H new ATOM 0 HB2 CYS A 50 9.826 33.697 -7.350 1.00 33.32 H new ATOM 0 HB3 CYS A 50 10.691 34.361 -8.722 1.00 33.32 H new ATOM 0 HG CYS A 50 8.280 35.078 -10.127 1.00 72.33 H new ATOM 544 N ASN A 51 7.836 31.386 -10.237 1.00 34.55 N ATOM 545 CA ASN A 51 6.505 30.802 -10.356 1.00 3.11 C ATOM 546 C ASN A 51 5.427 31.841 -10.068 1.00 31.42 C ATOM 547 O ASN A 51 4.291 31.499 -9.741 1.00 50.14 O ATOM 548 CB ASN A 51 6.357 29.618 -9.399 1.00 11.22 C ATOM 549 CG ASN A 51 7.603 28.754 -9.350 1.00 33.11 C ATOM 550 OD1 ASN A 51 8.577 29.089 -8.675 1.00 21.12 O ATOM 551 ND2 ASN A 51 7.576 27.638 -10.067 1.00 13.51 N ATOM 0 H ASN A 51 8.397 31.335 -11.087 1.00 34.55 H new ATOM 0 HA ASN A 51 6.381 30.450 -11.380 1.00 3.11 H new ATOM 0 HB2 ASN A 51 6.136 29.989 -8.398 1.00 11.22 H new ATOM 0 HB3 ASN A 51 5.508 29.009 -9.708 1.00 11.22 H new ATOM 0 HD21 ASN A 51 8.385 27.017 -10.074 1.00 13.51 H new ATOM 0 HD22 ASN A 51 6.746 27.401 -10.611 1.00 13.51 H new ATOM 558 N GLY A 52 5.791 33.114 -10.191 1.00 61.14 N ATOM 559 CA GLY A 52 4.843 34.185 -9.941 1.00 12.32 C ATOM 560 C GLY A 52 3.714 34.208 -10.952 1.00 13.32 C ATOM 561 O GLY A 52 3.849 33.678 -12.054 1.00 71.01 O ATOM 0 H GLY A 52 6.725 33.423 -10.459 1.00 61.14 H new ATOM 0 HA2 GLY A 52 4.428 34.072 -8.940 1.00 12.32 H new ATOM 0 HA3 GLY A 52 5.366 35.141 -9.963 1.00 12.32 H new ATOM 565 N MET A 53 2.598 34.822 -10.576 1.00 32.22 N ATOM 566 CA MET A 53 1.440 34.911 -11.458 1.00 61.44 C ATOM 567 C MET A 53 1.017 36.363 -11.655 1.00 60.24 C ATOM 568 O MET A 53 0.322 36.937 -10.817 1.00 42.02 O ATOM 569 CB MET A 53 0.275 34.101 -10.889 1.00 4.04 C ATOM 570 CG MET A 53 0.519 32.601 -10.890 1.00 44.03 C ATOM 571 SD MET A 53 -1.003 31.649 -11.061 1.00 63.00 S ATOM 572 CE MET A 53 -1.068 30.827 -9.471 1.00 24.24 C ATOM 0 H MET A 53 2.470 35.266 -9.666 1.00 32.22 H new ATOM 0 HA MET A 53 1.720 34.498 -12.427 1.00 61.44 H new ATOM 0 HB2 MET A 53 0.080 34.428 -9.868 1.00 4.04 H new ATOM 0 HB3 MET A 53 -0.623 34.315 -11.469 1.00 4.04 H new ATOM 0 HG2 MET A 53 1.195 32.347 -11.707 1.00 44.03 H new ATOM 0 HG3 MET A 53 1.018 32.317 -9.963 1.00 44.03 H new ATOM 0 HE1 MET A 53 -1.957 30.198 -9.423 1.00 24.24 H new ATOM 0 HE2 MET A 53 -0.179 30.209 -9.344 1.00 24.24 H new ATOM 0 HE3 MET A 53 -1.107 31.573 -8.677 1.00 24.24 H new ATOM 582 N GLY A 54 1.443 36.954 -12.768 1.00 32.40 N ATOM 583 CA GLY A 54 1.099 38.334 -13.053 1.00 62.21 C ATOM 584 C GLY A 54 2.202 39.066 -13.793 1.00 31.15 C ATOM 585 O GLY A 54 1.983 39.596 -14.882 1.00 35.31 O ATOM 0 H GLY A 54 2.020 36.501 -13.477 1.00 32.40 H new ATOM 0 HA2 GLY A 54 0.186 38.362 -13.648 1.00 62.21 H new ATOM 0 HA3 GLY A 54 0.887 38.853 -12.118 1.00 62.21 H new ATOM 589 N HIS A 55 3.390 39.097 -13.198 1.00 72.41 N ATOM 590 CA HIS A 55 4.532 39.771 -13.806 1.00 43.12 C ATOM 591 C HIS A 55 5.282 38.830 -14.744 1.00 51.32 C ATOM 592 O HIS A 55 4.839 37.711 -15.001 1.00 32.25 O ATOM 593 CB HIS A 55 5.478 40.293 -12.725 1.00 73.23 C ATOM 594 CG HIS A 55 6.008 39.221 -11.823 1.00 50.31 C ATOM 595 ND1 HIS A 55 5.251 38.628 -10.835 1.00 54.55 N ATOM 596 CD2 HIS A 55 7.226 38.635 -11.766 1.00 55.31 C ATOM 597 CE1 HIS A 55 5.983 37.723 -10.207 1.00 64.34 C ATOM 598 NE2 HIS A 55 7.185 37.708 -10.754 1.00 33.31 N ATOM 0 H HIS A 55 3.587 38.664 -12.296 1.00 72.41 H new ATOM 0 HA HIS A 55 4.158 40.613 -14.388 1.00 43.12 H new ATOM 0 HB2 HIS A 55 6.316 40.802 -13.202 1.00 73.23 H new ATOM 0 HB3 HIS A 55 4.954 41.036 -12.124 1.00 73.23 H new ATOM 0 HD1 HIS A 55 4.279 38.852 -10.622 1.00 54.55 H new ATOM 0 HD2 HIS A 55 8.073 38.855 -12.399 1.00 55.31 H new ATOM 0 HE1 HIS A 55 5.654 37.102 -9.387 1.00 64.34 H new ATOM 606 N ASN A 56 6.420 39.291 -15.252 1.00 65.34 N ATOM 607 CA ASN A 56 7.231 38.490 -16.163 1.00 64.44 C ATOM 608 C ASN A 56 8.616 38.235 -15.576 1.00 71.15 C ATOM 609 O ASN A 56 9.126 39.036 -14.795 1.00 35.43 O ATOM 610 CB ASN A 56 7.358 39.192 -17.516 1.00 71.11 C ATOM 611 CG ASN A 56 6.794 38.363 -18.654 1.00 11.31 C ATOM 612 OD1 ASN A 56 6.740 37.136 -18.574 1.00 2.33 O ATOM 613 ND2 ASN A 56 6.371 39.031 -19.720 1.00 71.03 N ATOM 0 H ASN A 56 6.802 40.215 -15.049 1.00 65.34 H new ATOM 0 HA ASN A 56 6.734 37.530 -16.305 1.00 64.44 H new ATOM 0 HB2 ASN A 56 6.838 40.149 -17.476 1.00 71.11 H new ATOM 0 HB3 ASN A 56 8.408 39.407 -17.713 1.00 71.11 H new ATOM 0 HD21 ASN A 56 5.982 38.527 -20.517 1.00 71.03 H new ATOM 0 HD22 ASN A 56 6.435 40.049 -19.743 1.00 71.03 H new ATOM 620 N ALA A 57 9.219 37.116 -15.962 1.00 2.53 N ATOM 621 CA ALA A 57 10.545 36.756 -15.477 1.00 20.45 C ATOM 622 C ALA A 57 11.561 37.847 -15.796 1.00 61.24 C ATOM 623 O ALA A 57 12.454 38.133 -14.998 1.00 11.14 O ATOM 624 CB ALA A 57 10.986 35.430 -16.079 1.00 23.13 C ATOM 0 H ALA A 57 8.810 36.443 -16.610 1.00 2.53 H new ATOM 0 HA ALA A 57 10.492 36.651 -14.393 1.00 20.45 H new ATOM 0 HB1 ALA A 57 11.978 35.174 -15.708 1.00 23.13 H new ATOM 0 HB2 ALA A 57 10.280 34.649 -15.796 1.00 23.13 H new ATOM 0 HB3 ALA A 57 11.016 35.516 -17.165 1.00 23.13 H new ATOM 630 N LYS A 58 11.419 38.456 -16.969 1.00 14.22 N ATOM 631 CA LYS A 58 12.323 39.517 -17.395 1.00 72.01 C ATOM 632 C LYS A 58 12.252 40.707 -16.444 1.00 43.34 C ATOM 633 O LYS A 58 13.184 41.507 -16.366 1.00 34.40 O ATOM 634 CB LYS A 58 11.981 39.966 -18.818 1.00 55.43 C ATOM 635 CG LYS A 58 12.837 39.307 -19.886 1.00 52.23 C ATOM 636 CD LYS A 58 14.165 40.027 -20.059 1.00 2.45 C ATOM 637 CE LYS A 58 15.315 39.044 -20.215 1.00 33.41 C ATOM 638 NZ LYS A 58 16.413 39.603 -21.051 1.00 43.03 N ATOM 0 H LYS A 58 10.686 38.232 -17.642 1.00 14.22 H new ATOM 0 HA LYS A 58 13.339 39.122 -17.379 1.00 72.01 H new ATOM 0 HB2 LYS A 58 10.932 39.745 -19.017 1.00 55.43 H new ATOM 0 HB3 LYS A 58 12.098 41.048 -18.887 1.00 55.43 H new ATOM 0 HG2 LYS A 58 13.019 38.266 -19.617 1.00 52.23 H new ATOM 0 HG3 LYS A 58 12.298 39.302 -20.834 1.00 52.23 H new ATOM 0 HD2 LYS A 58 14.118 40.675 -20.934 1.00 2.45 H new ATOM 0 HD3 LYS A 58 14.347 40.668 -19.197 1.00 2.45 H new ATOM 0 HE2 LYS A 58 15.705 38.782 -19.231 1.00 33.41 H new ATOM 0 HE3 LYS A 58 14.947 38.123 -20.667 1.00 33.41 H new ATOM 0 HZ1 LYS A 58 17.178 38.903 -21.133 1.00 43.03 H new ATOM 0 HZ2 LYS A 58 16.047 39.829 -21.998 1.00 43.03 H new ATOM 0 HZ3 LYS A 58 16.782 40.468 -20.606 1.00 43.03 H new ATOM 652 N GLN A 59 11.141 40.817 -15.724 1.00 33.05 N ATOM 653 CA GLN A 59 10.950 41.910 -14.777 1.00 44.03 C ATOM 654 C GLN A 59 10.814 41.380 -13.354 1.00 3.22 C ATOM 655 O GLN A 59 10.344 42.110 -12.482 1.00 11.33 O ATOM 656 CB GLN A 59 9.710 42.725 -15.151 1.00 2.22 C ATOM 657 CG GLN A 59 9.820 44.197 -14.791 1.00 63.44 C ATOM 658 CD GLN A 59 10.401 45.032 -15.916 1.00 1.40 C ATOM 659 OE1 GLN A 59 10.277 44.682 -17.091 1.00 35.13 O ATOM 660 NE2 GLN A 59 11.039 46.140 -15.563 1.00 62.42 N ATOM 0 H GLN A 59 10.360 40.164 -15.778 1.00 33.05 H new ATOM 0 HA GLN A 59 11.828 42.555 -14.822 1.00 44.03 H new ATOM 0 HB2 GLN A 59 9.535 42.634 -16.223 1.00 2.22 H new ATOM 0 HB3 GLN A 59 8.841 42.300 -14.649 1.00 2.22 H new ATOM 0 HG2 GLN A 59 8.832 44.579 -14.533 1.00 63.44 H new ATOM 0 HG3 GLN A 59 10.445 44.304 -13.904 1.00 63.44 H new ATOM 0 HE21 GLN A 59 11.118 46.391 -14.578 1.00 62.42 H new ATOM 0 HE22 GLN A 59 11.451 46.741 -16.277 1.00 62.42 H new ATOM 669 N CYS A 60 11.222 40.135 -13.151 1.00 20.33 N ATOM 670 CA CYS A 60 11.140 39.526 -11.835 1.00 32.05 C ATOM 671 C CYS A 60 12.412 39.880 -11.061 1.00 52.51 C ATOM 672 O CYS A 60 13.524 39.861 -11.590 1.00 22.00 O ATOM 673 CB CYS A 60 10.928 38.013 -11.924 1.00 25.30 C ATOM 674 SG CYS A 60 10.758 37.304 -10.246 1.00 30.50 S ATOM 0 H CYS A 60 11.610 39.532 -13.876 1.00 20.33 H new ATOM 0 HA CYS A 60 10.272 39.918 -11.304 1.00 32.05 H new ATOM 0 HB2 CYS A 60 10.035 37.797 -12.511 1.00 25.30 H new ATOM 0 HB3 CYS A 60 11.769 37.550 -12.440 1.00 25.30 H new ATOM 0 HG CYS A 60 9.507 37.040 -10.011 1.00 30.50 H new