USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=13 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= -0.204 USER MOD Set 1.2: A 50 CYS SG : rot -121:sc= 0.24 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.233 K(o=0.24,f=-1.7!) USER MOD Set 1.4: A 60 CYS SG : rot 180:sc= 0.44 USER MOD Set 2.1: A 21 CYS SG : rot 40:sc= 0.0407 USER MOD Set 2.2: A 24 CYS SG : rot -53:sc= -1.02 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -1.56 F(o=-4,f=-2.7) USER MOD Set 2.4: A 34 CYS SG : rot 103:sc= -0.138 USER MOD Set 3.1: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 31 GLN : amide:sc= -0.232 K(o=-0.23,f=-2.5!) USER MOD Single : A 22 TYR OH : 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 33 GLN : amide:sc= -0.183 K(o=-0.18,f=-2.4!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 158:sc=-0.00326 (180deg=-0.296) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 51 ASN : amide:sc= -0.253 K(o=-0.25,f=-3.2!) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.672 1.752 -4.027 1.00 23.53 N ATOM 33 CA ALA A 17 9.638 2.430 -5.317 1.00 3.11 C ATOM 34 C ALA A 17 10.391 3.755 -5.261 1.00 3.20 C ATOM 35 O ALA A 17 10.243 4.601 -6.142 1.00 53.34 O ATOM 36 CB ALA A 17 8.199 2.656 -5.756 1.00 62.01 C ATOM 0 HA ALA A 17 10.134 1.792 -6.049 1.00 3.11 H new ATOM 0 HB1 ALA A 17 8.188 3.163 -6.721 1.00 62.01 H new ATOM 0 HB2 ALA A 17 7.691 1.696 -5.845 1.00 62.01 H new ATOM 0 HB3 ALA A 17 7.686 3.271 -5.017 1.00 62.01 H new ATOM 42 N ARG A 18 11.198 3.928 -4.219 1.00 14.20 N ATOM 43 CA ARG A 18 11.972 5.151 -4.047 1.00 14.22 C ATOM 44 C ARG A 18 12.835 5.425 -5.276 1.00 64.23 C ATOM 45 O ARG A 18 13.550 4.545 -5.753 1.00 32.43 O ATOM 46 CB ARG A 18 12.855 5.050 -2.802 1.00 35.45 C ATOM 47 CG ARG A 18 13.327 6.398 -2.279 1.00 11.32 C ATOM 48 CD ARG A 18 14.480 6.943 -3.107 1.00 72.03 C ATOM 49 NE ARG A 18 15.639 7.272 -2.280 1.00 20.32 N ATOM 50 CZ ARG A 18 16.812 7.646 -2.777 1.00 72.45 C ATOM 51 NH1 ARG A 18 16.983 7.740 -4.088 1.00 2.42 N ATOM 52 NH2 ARG A 18 17.820 7.930 -1.960 1.00 1.31 N ATOM 0 H ARG A 18 11.333 3.236 -3.481 1.00 14.20 H new ATOM 0 HA ARG A 18 11.274 5.979 -3.922 1.00 14.22 H new ATOM 0 HB2 ARG A 18 12.302 4.538 -2.015 1.00 35.45 H new ATOM 0 HB3 ARG A 18 13.725 4.434 -3.032 1.00 35.45 H new ATOM 0 HG2 ARG A 18 12.499 7.106 -2.296 1.00 11.32 H new ATOM 0 HG3 ARG A 18 13.640 6.297 -1.240 1.00 11.32 H new ATOM 0 HD2 ARG A 18 14.767 6.207 -3.858 1.00 72.03 H new ATOM 0 HD3 ARG A 18 14.152 7.834 -3.643 1.00 72.03 H new ATOM 0 HE ARG A 18 15.542 7.211 -1.266 1.00 20.32 H new ATOM 0 HH11 ARG A 18 16.212 7.525 -4.720 1.00 2.42 H new ATOM 0 HH12 ARG A 18 17.886 8.028 -4.465 1.00 2.42 H new ATOM 0 HH21 ARG A 18 17.693 7.861 -0.950 1.00 1.31 H new ATOM 0 HH22 ARG A 18 18.721 8.217 -2.342 1.00 1.31 H new ATOM 66 N GLY A 19 12.761 6.652 -5.783 1.00 63.21 N ATOM 67 CA GLY A 19 13.540 7.020 -6.951 1.00 54.52 C ATOM 68 C GLY A 19 12.738 6.931 -8.234 1.00 41.33 C ATOM 69 O GLY A 19 13.072 7.574 -9.229 1.00 13.41 O ATOM 0 H GLY A 19 12.176 7.397 -5.406 1.00 63.21 H new ATOM 0 HA2 GLY A 19 13.913 8.037 -6.829 1.00 54.52 H new ATOM 0 HA3 GLY A 19 14.410 6.368 -7.024 1.00 54.52 H new ATOM 73 N LEU A 20 11.678 6.131 -8.212 1.00 5.43 N ATOM 74 CA LEU A 20 10.826 5.957 -9.384 1.00 41.22 C ATOM 75 C LEU A 20 9.541 6.769 -9.247 1.00 65.00 C ATOM 76 O LEU A 20 8.780 6.537 -8.309 1.00 12.30 O ATOM 77 CB LEU A 20 10.490 4.478 -9.580 1.00 42.41 C ATOM 78 CG LEU A 20 11.373 3.715 -10.568 1.00 2.42 C ATOM 79 CD1 LEU A 20 11.814 2.386 -9.974 1.00 53.13 C ATOM 80 CD2 LEU A 20 10.637 3.495 -11.882 1.00 54.14 C ATOM 0 H LEU A 20 11.388 5.592 -7.396 1.00 5.43 H new ATOM 0 HA LEU A 20 11.371 6.317 -10.256 1.00 41.22 H new ATOM 0 HB2 LEU A 20 10.549 3.981 -8.612 1.00 42.41 H new ATOM 0 HB3 LEU A 20 9.455 4.402 -9.914 1.00 42.41 H new ATOM 0 HG LEU A 20 12.262 4.314 -10.768 1.00 2.42 H new ATOM 0 HD11 LEU A 20 12.441 1.857 -10.691 1.00 53.13 H new ATOM 0 HD12 LEU A 20 12.380 2.566 -9.060 1.00 53.13 H new ATOM 0 HD13 LEU A 20 10.937 1.781 -9.744 1.00 53.13 H new ATOM 0 HD21 LEU A 20 11.281 2.951 -12.573 1.00 54.14 H new ATOM 0 HD22 LEU A 20 9.731 2.918 -11.699 1.00 54.14 H new ATOM 0 HD23 LEU A 20 10.372 4.459 -12.316 1.00 54.14 H new ATOM 92 N CYS A 21 9.329 7.689 -10.176 1.00 71.14 N ATOM 93 CA CYS A 21 8.138 8.521 -10.148 1.00 42.13 C ATOM 94 C CYS A 21 6.926 7.633 -10.442 1.00 72.11 C ATOM 95 O CYS A 21 7.010 6.627 -11.146 1.00 24.14 O ATOM 96 CB CYS A 21 8.241 9.690 -11.129 1.00 44.14 C ATOM 97 SG CYS A 21 6.852 10.853 -10.863 1.00 62.21 S ATOM 0 H CYS A 21 9.962 7.877 -10.953 1.00 71.14 H new ATOM 0 HA CYS A 21 8.028 8.970 -9.161 1.00 42.13 H new ATOM 0 HB2 CYS A 21 9.191 10.207 -10.993 1.00 44.14 H new ATOM 0 HB3 CYS A 21 8.224 9.319 -12.154 1.00 44.14 H new ATOM 0 HG CYS A 21 6.630 10.980 -9.588 1.00 62.21 H new ATOM 102 N TYR A 22 5.789 8.033 -9.884 1.00 0.00 N ATOM 103 CA TYR A 22 4.546 7.293 -10.069 1.00 70.13 C ATOM 104 C TYR A 22 3.519 8.133 -10.822 1.00 3.12 C ATOM 105 O TYR A 22 2.606 7.600 -11.453 1.00 11.25 O ATOM 106 CB TYR A 22 3.977 6.865 -8.715 1.00 24.52 C ATOM 107 CG TYR A 22 2.476 6.687 -8.717 1.00 34.52 C ATOM 108 CD1 TYR A 22 1.877 5.676 -9.460 1.00 74.53 C ATOM 109 CD2 TYR A 22 1.656 7.531 -7.978 1.00 34.45 C ATOM 110 CE1 TYR A 22 0.506 5.512 -9.466 1.00 21.24 C ATOM 111 CE2 TYR A 22 0.283 7.372 -7.977 1.00 62.12 C ATOM 112 CZ TYR A 22 -0.286 6.362 -8.723 1.00 43.31 C ATOM 113 OH TYR A 22 -1.654 6.201 -8.725 1.00 22.53 O ATOM 0 H TYR A 22 5.702 8.865 -9.300 1.00 0.00 H new ATOM 0 HA TYR A 22 4.766 6.405 -10.661 1.00 70.13 H new ATOM 0 HB2 TYR A 22 4.445 5.928 -8.414 1.00 24.52 H new ATOM 0 HB3 TYR A 22 4.245 7.610 -7.966 1.00 24.52 H new ATOM 0 HD1 TYR A 22 2.494 5.008 -10.042 1.00 74.53 H new ATOM 0 HD2 TYR A 22 2.099 8.325 -7.395 1.00 34.45 H new ATOM 0 HE1 TYR A 22 0.056 4.722 -10.049 1.00 21.24 H new ATOM 0 HE2 TYR A 22 -0.340 8.035 -7.395 1.00 62.12 H new ATOM 0 HH TYR A 22 -2.064 6.880 -8.150 1.00 22.53 H new ATOM 123 N THR A 23 3.675 9.451 -10.751 1.00 44.34 N ATOM 124 CA THR A 23 2.762 10.366 -11.423 1.00 22.43 C ATOM 125 C THR A 23 2.864 10.229 -12.938 1.00 10.23 C ATOM 126 O THR A 23 1.835 10.203 -13.611 1.00 12.21 O ATOM 127 CB THR A 23 3.044 11.829 -11.032 1.00 13.22 C ATOM 128 OG1 THR A 23 2.896 11.994 -9.618 1.00 60.54 O ATOM 129 CG2 THR A 23 2.099 12.774 -11.759 1.00 55.24 C ATOM 0 H THR A 23 4.426 9.909 -10.234 1.00 44.34 H new ATOM 0 HA THR A 23 1.755 10.100 -11.103 1.00 22.43 H new ATOM 0 HB THR A 23 4.067 12.069 -11.321 1.00 13.22 H new ATOM 0 HG1 THR A 23 3.078 12.926 -9.377 1.00 60.54 H new ATOM 0 HG21 THR A 23 2.316 13.802 -11.467 1.00 55.24 H new ATOM 0 HG22 THR A 23 2.233 12.666 -12.835 1.00 55.24 H new ATOM 0 HG23 THR A 23 1.069 12.532 -11.496 1.00 55.24 H new ATOM 137 N CYS A 24 4.089 10.144 -13.438 1.00 41.44 N ATOM 138 CA CYS A 24 4.306 10.009 -14.867 1.00 34.15 C ATOM 139 C CYS A 24 4.860 8.609 -15.140 1.00 64.22 C ATOM 140 O CYS A 24 4.530 7.958 -16.130 1.00 45.21 O ATOM 141 CB CYS A 24 5.231 11.103 -15.405 1.00 13.41 C ATOM 142 SG CYS A 24 6.909 10.906 -14.700 1.00 14.23 S ATOM 0 H CYS A 24 4.941 10.166 -12.878 1.00 41.44 H new ATOM 0 HA CYS A 24 3.360 10.133 -15.393 1.00 34.15 H new ATOM 0 HB2 CYS A 24 5.276 11.050 -16.493 1.00 13.41 H new ATOM 0 HB3 CYS A 24 4.833 12.085 -15.150 1.00 13.41 H new ATOM 0 HG CYS A 24 6.831 10.853 -13.403 1.00 14.23 H new ATOM 147 N GLY A 25 5.719 8.159 -14.230 1.00 5.15 N ATOM 148 CA GLY A 25 6.322 6.845 -14.366 1.00 43.11 C ATOM 149 C GLY A 25 7.750 6.911 -14.870 1.00 53.34 C ATOM 150 O GLY A 25 8.191 6.041 -15.621 1.00 61.02 O ATOM 0 H GLY A 25 6.008 8.680 -13.402 1.00 5.15 H new ATOM 0 HA2 GLY A 25 6.304 6.339 -13.401 1.00 43.11 H new ATOM 0 HA3 GLY A 25 5.725 6.244 -15.052 1.00 43.11 H new ATOM 154 N SER A 26 8.473 7.947 -14.458 1.00 63.43 N ATOM 155 CA SER A 26 9.859 8.127 -14.877 1.00 41.10 C ATOM 156 C SER A 26 10.821 7.657 -13.790 1.00 0.31 C ATOM 157 O SER A 26 10.842 8.181 -12.676 1.00 42.24 O ATOM 158 CB SER A 26 10.126 9.595 -15.211 1.00 30.45 C ATOM 159 OG SER A 26 11.277 9.731 -16.027 1.00 23.32 O ATOM 0 H SER A 26 8.123 8.675 -13.835 1.00 63.43 H new ATOM 0 HA SER A 26 10.024 7.523 -15.769 1.00 41.10 H new ATOM 0 HB2 SER A 26 9.261 10.018 -15.723 1.00 30.45 H new ATOM 0 HB3 SER A 26 10.260 10.162 -14.290 1.00 30.45 H new ATOM 0 HG SER A 26 11.425 10.679 -16.228 1.00 23.32 H new ATOM 165 N PRO A 27 11.636 6.645 -14.119 1.00 23.50 N ATOM 166 CA PRO A 27 12.617 6.081 -13.186 1.00 54.14 C ATOM 167 C PRO A 27 13.765 7.044 -12.901 1.00 61.12 C ATOM 168 O PRO A 27 14.770 7.053 -13.611 1.00 64.24 O ATOM 169 CB PRO A 27 13.130 4.838 -13.918 1.00 70.05 C ATOM 170 CG PRO A 27 12.911 5.132 -15.361 1.00 11.13 C ATOM 171 CD PRO A 27 11.666 5.973 -15.430 1.00 43.01 C ATOM 0 HA PRO A 27 12.177 5.867 -12.212 1.00 54.14 H new ATOM 0 HB2 PRO A 27 14.184 4.660 -13.706 1.00 70.05 H new ATOM 0 HB3 PRO A 27 12.588 3.944 -13.609 1.00 70.05 H new ATOM 0 HG2 PRO A 27 13.764 5.662 -15.785 1.00 11.13 H new ATOM 0 HG3 PRO A 27 12.792 4.212 -15.933 1.00 11.13 H new ATOM 0 HD2 PRO A 27 11.711 6.691 -16.249 1.00 43.01 H new ATOM 0 HD3 PRO A 27 10.777 5.363 -15.589 1.00 43.01 H new ATOM 179 N GLY A 28 13.608 7.853 -11.857 1.00 20.33 N ATOM 180 CA GLY A 28 14.641 8.807 -11.498 1.00 44.54 C ATOM 181 C GLY A 28 14.162 9.821 -10.477 1.00 64.14 C ATOM 182 O GLY A 28 14.671 9.874 -9.358 1.00 62.14 O ATOM 0 H GLY A 28 12.785 7.865 -11.254 1.00 20.33 H new ATOM 0 HA2 GLY A 28 15.503 8.272 -11.098 1.00 44.54 H new ATOM 0 HA3 GLY A 28 14.977 9.329 -12.394 1.00 44.54 H new ATOM 186 N HIS A 29 13.181 10.630 -10.864 1.00 13.12 N ATOM 187 CA HIS A 29 12.634 11.649 -9.976 1.00 5.44 C ATOM 188 C HIS A 29 11.369 11.146 -9.286 1.00 34.13 C ATOM 189 O HIS A 29 10.992 9.983 -9.430 1.00 65.30 O ATOM 190 CB HIS A 29 12.329 12.927 -10.757 1.00 41.31 C ATOM 191 CG HIS A 29 11.190 12.784 -11.719 1.00 10.33 C ATOM 192 ND1 HIS A 29 9.859 12.653 -11.502 1.00 2.32 N flip ATOM 193 CD2 HIS A 29 11.358 12.760 -13.087 1.00 75.43 C flip ATOM 194 CE1 HIS A 29 9.255 12.556 -12.732 1.00 42.51 C flip ATOM 195 NE2 HIS A 29 10.181 12.624 -13.672 1.00 73.11 N flip ATOM 0 H HIS A 29 12.748 10.599 -11.787 1.00 13.12 H new ATOM 0 HA HIS A 29 13.381 11.869 -9.213 1.00 5.44 H new ATOM 0 HB2 HIS A 29 12.101 13.727 -10.053 1.00 41.31 H new ATOM 0 HB3 HIS A 29 13.221 13.229 -11.305 1.00 41.31 H new ATOM 0 HD1 HIS A 29 9.393 12.631 -10.595 1.00 2.32 H new ATOM 0 HD2 HIS A 29 12.305 12.840 -13.601 1.00 75.43 H new ATOM 0 HE1 HIS A 29 8.195 12.443 -12.903 1.00 42.51 H new ATOM 203 N TYR A 30 10.719 12.029 -8.536 1.00 33.02 N ATOM 204 CA TYR A 30 9.499 11.674 -7.822 1.00 1.14 C ATOM 205 C TYR A 30 8.398 12.698 -8.082 1.00 11.41 C ATOM 206 O TYR A 30 8.617 13.703 -8.756 1.00 61.02 O ATOM 207 CB TYR A 30 9.772 11.573 -6.321 1.00 21.32 C ATOM 208 CG TYR A 30 9.381 10.241 -5.722 1.00 71.14 C ATOM 209 CD1 TYR A 30 10.068 9.080 -6.053 1.00 11.12 C ATOM 210 CD2 TYR A 30 8.324 10.144 -4.825 1.00 34.33 C ATOM 211 CE1 TYR A 30 9.713 7.860 -5.509 1.00 71.14 C ATOM 212 CE2 TYR A 30 7.964 8.930 -4.275 1.00 3.32 C ATOM 213 CZ TYR A 30 8.661 7.790 -4.620 1.00 54.02 C ATOM 214 OH TYR A 30 8.304 6.578 -4.075 1.00 32.24 O ATOM 0 H TYR A 30 11.017 12.996 -8.407 1.00 33.02 H new ATOM 0 HA TYR A 30 9.163 10.704 -8.189 1.00 1.14 H new ATOM 0 HB2 TYR A 30 10.833 11.745 -6.141 1.00 21.32 H new ATOM 0 HB3 TYR A 30 9.229 12.366 -5.807 1.00 21.32 H new ATOM 0 HD1 TYR A 30 10.894 9.131 -6.747 1.00 11.12 H new ATOM 0 HD2 TYR A 30 7.775 11.033 -4.554 1.00 34.33 H new ATOM 0 HE1 TYR A 30 10.256 6.966 -5.779 1.00 71.14 H new ATOM 0 HE2 TYR A 30 7.141 8.873 -3.578 1.00 3.32 H new ATOM 0 HH TYR A 30 7.545 6.703 -3.468 1.00 32.24 H new ATOM 224 N GLN A 31 7.212 12.433 -7.542 1.00 5.24 N ATOM 225 CA GLN A 31 6.077 13.329 -7.715 1.00 53.35 C ATOM 226 C GLN A 31 6.451 14.760 -7.340 1.00 50.35 C ATOM 227 O GLN A 31 6.085 15.710 -8.033 1.00 25.03 O ATOM 228 CB GLN A 31 4.894 12.861 -6.864 1.00 24.53 C ATOM 229 CG GLN A 31 3.744 13.853 -6.821 1.00 62.33 C ATOM 230 CD GLN A 31 2.403 13.182 -6.595 1.00 33.01 C ATOM 231 OE1 GLN A 31 2.226 12.003 -6.901 1.00 30.30 O ATOM 232 NE2 GLN A 31 1.449 13.933 -6.057 1.00 31.11 N ATOM 0 H GLN A 31 7.014 11.604 -6.981 1.00 5.24 H new ATOM 0 HA GLN A 31 5.790 13.310 -8.766 1.00 53.35 H new ATOM 0 HB2 GLN A 31 4.529 11.911 -7.256 1.00 24.53 H new ATOM 0 HB3 GLN A 31 5.240 12.675 -5.847 1.00 24.53 H new ATOM 0 HG2 GLN A 31 3.923 14.576 -6.026 1.00 62.33 H new ATOM 0 HG3 GLN A 31 3.714 14.410 -7.758 1.00 62.33 H new ATOM 0 HE21 GLN A 31 1.640 14.906 -5.819 1.00 31.11 H new ATOM 0 HE22 GLN A 31 0.526 13.537 -5.882 1.00 31.11 H new ATOM 241 N ALA A 32 7.181 14.906 -6.239 1.00 71.00 N ATOM 242 CA ALA A 32 7.607 16.220 -5.774 1.00 55.12 C ATOM 243 C ALA A 32 8.445 16.932 -6.830 1.00 22.42 C ATOM 244 O ALA A 32 8.539 18.159 -6.836 1.00 61.50 O ATOM 245 CB ALA A 32 8.387 16.093 -4.475 1.00 62.11 C ATOM 0 H ALA A 32 7.490 14.130 -5.653 1.00 71.00 H new ATOM 0 HA ALA A 32 6.715 16.820 -5.592 1.00 55.12 H new ATOM 0 HB1 ALA A 32 8.699 17.082 -4.140 1.00 62.11 H new ATOM 0 HB2 ALA A 32 7.755 15.634 -3.714 1.00 62.11 H new ATOM 0 HB3 ALA A 32 9.267 15.471 -4.638 1.00 62.11 H new ATOM 251 N GLN A 33 9.052 16.154 -7.720 1.00 23.21 N ATOM 252 CA GLN A 33 9.884 16.711 -8.780 1.00 11.30 C ATOM 253 C GLN A 33 9.389 16.267 -10.152 1.00 1.40 C ATOM 254 O GLN A 33 10.180 16.224 -11.093 1.00 14.20 O ATOM 255 CB GLN A 33 11.342 16.288 -8.590 1.00 43.44 C ATOM 256 CG GLN A 33 11.956 16.787 -7.292 1.00 54.44 C ATOM 257 CD GLN A 33 11.864 15.770 -6.172 1.00 34.10 C ATOM 258 OE1 GLN A 33 11.339 14.673 -6.357 1.00 2.50 O ATOM 259 NE2 GLN A 33 12.377 16.130 -5.001 1.00 54.40 N ATOM 0 H GLN A 33 8.983 15.136 -7.728 1.00 23.21 H new ATOM 0 HA GLN A 33 9.818 17.798 -8.724 1.00 11.30 H new ATOM 0 HB2 GLN A 33 11.402 15.200 -8.616 1.00 43.44 H new ATOM 0 HB3 GLN A 33 11.932 16.660 -9.428 1.00 43.44 H new ATOM 0 HG2 GLN A 33 13.003 17.039 -7.463 1.00 54.44 H new ATOM 0 HG3 GLN A 33 11.453 17.704 -6.986 1.00 54.44 H new ATOM 0 HE21 GLN A 33 12.803 17.050 -4.892 1.00 54.40 H new ATOM 0 HE22 GLN A 33 12.345 15.486 -4.211 1.00 54.40 H new ATOM 268 N CYS A 34 8.104 15.949 -10.236 1.00 61.33 N ATOM 269 CA CYS A 34 7.522 15.512 -11.492 1.00 23.44 C ATOM 270 C CYS A 34 7.225 16.750 -12.341 1.00 41.21 C ATOM 271 O CYS A 34 6.522 17.678 -11.942 1.00 51.20 O ATOM 272 CB CYS A 34 6.272 14.658 -11.271 1.00 50.42 C ATOM 273 SG CYS A 34 5.761 13.875 -12.843 1.00 23.43 S ATOM 0 H CYS A 34 7.451 15.986 -9.453 1.00 61.33 H new ATOM 0 HA CYS A 34 8.229 14.872 -12.019 1.00 23.44 H new ATOM 0 HB2 CYS A 34 6.473 13.892 -10.522 1.00 50.42 H new ATOM 0 HB3 CYS A 34 5.463 15.277 -10.884 1.00 50.42 H new ATOM 0 HG CYS A 34 6.111 12.623 -12.838 1.00 23.43 H new ATOM 278 N PRO A 35 7.788 16.751 -13.558 1.00 14.20 N ATOM 279 CA PRO A 35 7.614 17.853 -14.510 1.00 52.04 C ATOM 280 C PRO A 35 6.193 17.925 -15.059 1.00 44.21 C ATOM 281 O PRO A 35 5.811 18.909 -15.694 1.00 5.55 O ATOM 282 CB PRO A 35 8.603 17.516 -15.628 1.00 65.25 C ATOM 283 CG PRO A 35 8.769 16.037 -15.554 1.00 72.04 C ATOM 284 CD PRO A 35 8.638 15.678 -14.101 1.00 45.44 C ATOM 0 HA PRO A 35 7.789 18.824 -14.046 1.00 52.04 H new ATOM 0 HB2 PRO A 35 8.220 17.823 -16.601 1.00 65.25 H new ATOM 0 HB3 PRO A 35 9.554 18.029 -15.483 1.00 65.25 H new ATOM 0 HG2 PRO A 35 8.012 15.529 -16.151 1.00 72.04 H new ATOM 0 HG3 PRO A 35 9.740 15.733 -15.945 1.00 72.04 H new ATOM 0 HD2 PRO A 35 8.180 14.698 -13.969 1.00 45.44 H new ATOM 0 HD3 PRO A 35 9.609 15.646 -13.606 1.00 45.44 H new ATOM 292 N LYS A 36 5.414 16.878 -14.811 1.00 51.51 N ATOM 293 CA LYS A 36 4.035 16.822 -15.279 1.00 12.44 C ATOM 294 C LYS A 36 3.065 17.208 -14.166 1.00 75.55 C ATOM 295 O LYS A 36 1.850 17.217 -14.361 1.00 73.43 O ATOM 296 CB LYS A 36 3.705 15.419 -15.792 1.00 0.53 C ATOM 297 CG LYS A 36 4.779 14.831 -16.690 1.00 22.30 C ATOM 298 CD LYS A 36 4.178 14.157 -17.912 1.00 73.25 C ATOM 299 CE LYS A 36 3.268 13.004 -17.522 1.00 2.11 C ATOM 300 NZ LYS A 36 1.860 13.239 -17.947 1.00 2.11 N ATOM 0 H LYS A 36 5.715 16.056 -14.288 1.00 51.51 H new ATOM 0 HA LYS A 36 3.927 17.536 -16.095 1.00 12.44 H new ATOM 0 HB2 LYS A 36 3.553 14.756 -14.940 1.00 0.53 H new ATOM 0 HB3 LYS A 36 2.764 15.454 -16.341 1.00 0.53 H new ATOM 0 HG2 LYS A 36 5.461 15.620 -17.007 1.00 22.30 H new ATOM 0 HG3 LYS A 36 5.369 14.107 -16.127 1.00 22.30 H new ATOM 0 HD2 LYS A 36 3.613 14.888 -18.491 1.00 73.25 H new ATOM 0 HD3 LYS A 36 4.977 13.789 -18.556 1.00 73.25 H new ATOM 0 HE2 LYS A 36 3.635 12.083 -17.975 1.00 2.11 H new ATOM 0 HE3 LYS A 36 3.302 12.864 -16.442 1.00 2.11 H new ATOM 0 HZ1 LYS A 36 1.272 12.430 -17.662 1.00 2.11 H new ATOM 0 HZ2 LYS A 36 1.501 14.104 -17.495 1.00 2.11 H new ATOM 0 HZ3 LYS A 36 1.823 13.347 -18.981 1.00 2.11 H new ATOM 314 N LYS A 37 3.612 17.528 -12.997 1.00 53.02 N ATOM 315 CA LYS A 37 2.798 17.918 -11.853 1.00 53.11 C ATOM 316 C LYS A 37 2.491 19.412 -11.887 1.00 75.41 C ATOM 317 O LYS A 37 1.483 19.861 -11.341 1.00 35.40 O ATOM 318 CB LYS A 37 3.513 17.564 -10.547 1.00 1.25 C ATOM 319 CG LYS A 37 3.080 16.231 -9.959 1.00 52.54 C ATOM 320 CD LYS A 37 1.644 16.281 -9.463 1.00 14.11 C ATOM 321 CE LYS A 37 1.569 16.762 -8.023 1.00 41.23 C ATOM 322 NZ LYS A 37 1.249 18.214 -7.939 1.00 44.32 N ATOM 0 H LYS A 37 4.616 17.525 -12.818 1.00 53.02 H new ATOM 0 HA LYS A 37 1.857 17.370 -11.905 1.00 53.11 H new ATOM 0 HB2 LYS A 37 4.588 17.541 -10.726 1.00 1.25 H new ATOM 0 HB3 LYS A 37 3.328 18.351 -9.816 1.00 1.25 H new ATOM 0 HG2 LYS A 37 3.179 15.450 -10.713 1.00 52.54 H new ATOM 0 HG3 LYS A 37 3.742 15.964 -9.135 1.00 52.54 H new ATOM 0 HD2 LYS A 37 1.061 16.945 -10.101 1.00 14.11 H new ATOM 0 HD3 LYS A 37 1.196 15.290 -9.541 1.00 14.11 H new ATOM 0 HE2 LYS A 37 0.810 16.191 -7.489 1.00 41.23 H new ATOM 0 HE3 LYS A 37 2.520 16.570 -7.526 1.00 41.23 H new ATOM 0 HZ1 LYS A 37 0.846 18.427 -7.004 1.00 44.32 H new ATOM 0 HZ2 LYS A 37 2.117 18.769 -8.076 1.00 44.32 H new ATOM 0 HZ3 LYS A 37 0.560 18.461 -8.678 1.00 44.32 H new ATOM 464 N ARG A 46 12.075 39.642 -13.992 1.00 11.43 N ATOM 465 CA ARG A 46 12.735 38.644 -13.160 1.00 3.20 C ATOM 466 C ARG A 46 14.108 39.134 -12.709 1.00 34.52 C ATOM 467 O ARG A 46 14.545 40.194 -13.156 1.00 61.31 O ATOM 468 CB ARG A 46 12.877 37.325 -13.922 1.00 71.03 C ATOM 469 CG ARG A 46 12.897 36.101 -13.022 1.00 25.22 C ATOM 470 CD ARG A 46 12.537 34.839 -13.790 1.00 22.14 C ATOM 471 NE ARG A 46 11.663 33.959 -13.019 1.00 64.42 N ATOM 472 CZ ARG A 46 11.471 32.677 -13.308 1.00 54.33 C ATOM 473 NH1 ARG A 46 12.087 32.128 -14.346 1.00 54.34 N ATOM 474 NH2 ARG A 46 10.660 31.941 -12.558 1.00 40.21 N ATOM 0 HA ARG A 46 12.118 38.480 -12.276 1.00 3.20 H new ATOM 0 HB2 ARG A 46 12.052 37.233 -14.628 1.00 71.03 H new ATOM 0 HB3 ARG A 46 13.796 37.350 -14.507 1.00 71.03 H new ATOM 0 HG2 ARG A 46 13.887 35.989 -12.580 1.00 25.22 H new ATOM 0 HG3 ARG A 46 12.195 36.241 -12.200 1.00 25.22 H new ATOM 0 HD2 ARG A 46 12.045 35.111 -14.724 1.00 22.14 H new ATOM 0 HD3 ARG A 46 13.449 34.303 -14.054 1.00 22.14 H new ATOM 0 HE ARG A 46 11.173 34.350 -12.214 1.00 64.42 H new ATOM 0 HH11 ARG A 46 12.710 32.691 -14.925 1.00 54.34 H new ATOM 0 HH12 ARG A 46 11.937 31.143 -14.565 1.00 54.34 H new ATOM 0 HH21 ARG A 46 10.184 32.360 -11.759 1.00 40.21 H new ATOM 0 HH22 ARG A 46 10.513 30.956 -12.781 1.00 40.21 H new ATOM 488 N CYS A 47 14.750 38.363 -11.845 1.00 5.12 N ATOM 489 CA CYS A 47 16.065 38.730 -11.346 1.00 73.04 C ATOM 490 C CYS A 47 17.031 37.584 -11.650 1.00 71.12 C ATOM 491 O CYS A 47 16.885 36.463 -11.165 1.00 61.52 O ATOM 492 CB CYS A 47 16.030 39.068 -9.854 1.00 3.34 C ATOM 493 SG CYS A 47 17.677 39.649 -9.306 1.00 12.40 S ATOM 0 H CYS A 47 14.384 37.485 -11.477 1.00 5.12 H new ATOM 0 HA CYS A 47 16.408 39.635 -11.848 1.00 73.04 H new ATOM 0 HB2 CYS A 47 15.282 39.838 -9.664 1.00 3.34 H new ATOM 0 HB3 CYS A 47 15.736 38.189 -9.280 1.00 3.34 H new ATOM 0 HG CYS A 47 17.595 40.101 -8.090 1.00 12.40 H new ATOM 498 N GLN A 48 18.029 37.894 -12.472 1.00 64.25 N ATOM 499 CA GLN A 48 19.033 36.909 -12.858 1.00 53.30 C ATOM 500 C GLN A 48 20.262 37.004 -11.961 1.00 22.31 C ATOM 501 O GLN A 48 21.377 36.695 -12.383 1.00 23.52 O ATOM 502 CB GLN A 48 19.438 37.110 -14.320 1.00 3.34 C ATOM 503 CG GLN A 48 19.396 35.833 -15.143 1.00 23.55 C ATOM 504 CD GLN A 48 20.739 35.491 -15.758 1.00 24.03 C ATOM 505 OE1 GLN A 48 21.731 35.311 -15.051 1.00 4.41 O ATOM 506 NE2 GLN A 48 20.777 35.398 -17.082 1.00 64.54 N ATOM 0 H GLN A 48 18.164 38.818 -12.883 1.00 64.25 H new ATOM 0 HA GLN A 48 18.596 35.917 -12.741 1.00 53.30 H new ATOM 0 HB2 GLN A 48 18.776 37.847 -14.774 1.00 3.34 H new ATOM 0 HB3 GLN A 48 20.446 37.523 -14.356 1.00 3.34 H new ATOM 0 HG2 GLN A 48 19.070 35.008 -14.510 1.00 23.55 H new ATOM 0 HG3 GLN A 48 18.655 35.940 -15.935 1.00 23.55 H new ATOM 0 HE21 GLN A 48 19.930 35.555 -17.629 1.00 64.54 H new ATOM 0 HE22 GLN A 48 21.653 35.169 -17.552 1.00 64.54 H new ATOM 515 N LEU A 49 20.052 37.433 -10.722 1.00 43.12 N ATOM 516 CA LEU A 49 21.144 37.568 -9.763 1.00 53.44 C ATOM 517 C LEU A 49 20.836 36.811 -8.475 1.00 14.22 C ATOM 518 O LEU A 49 21.749 36.249 -7.874 1.00 22.40 O ATOM 519 CB LEU A 49 21.394 39.046 -9.451 1.00 11.15 C ATOM 520 CG LEU A 49 22.793 39.571 -9.772 1.00 63.11 C ATOM 521 CD1 LEU A 49 22.721 40.996 -10.299 1.00 24.12 C ATOM 522 CD2 LEU A 49 23.685 39.501 -8.540 1.00 11.22 C ATOM 0 H LEU A 49 19.136 37.694 -10.357 1.00 43.12 H new ATOM 0 HA LEU A 49 22.041 37.139 -10.209 1.00 53.44 H new ATOM 0 HB2 LEU A 49 20.668 39.642 -10.005 1.00 11.15 H new ATOM 0 HB3 LEU A 49 21.200 39.211 -8.391 1.00 11.15 H new ATOM 0 HG LEU A 49 23.227 38.940 -10.547 1.00 63.11 H new ATOM 0 HD11 LEU A 49 23.727 41.353 -10.522 1.00 24.12 H new ATOM 0 HD12 LEU A 49 22.118 41.018 -11.207 1.00 24.12 H new ATOM 0 HD13 LEU A 49 22.266 41.640 -9.546 1.00 24.12 H new ATOM 0 HD21 LEU A 49 24.677 39.879 -8.787 1.00 11.22 H new ATOM 0 HD22 LEU A 49 23.254 40.108 -7.744 1.00 11.22 H new ATOM 0 HD23 LEU A 49 23.764 38.466 -8.206 1.00 11.22 H new ATOM 534 N CYS A 50 19.569 36.809 -8.087 1.00 0.13 N ATOM 535 CA CYS A 50 19.158 36.118 -6.876 1.00 21.35 C ATOM 536 C CYS A 50 17.952 35.238 -7.212 1.00 35.11 C ATOM 537 O CYS A 50 17.242 34.744 -6.337 1.00 54.54 O ATOM 538 CB CYS A 50 18.853 37.096 -5.742 1.00 42.12 C ATOM 539 SG CYS A 50 17.183 37.810 -5.963 1.00 54.42 S ATOM 0 H CYS A 50 18.813 37.275 -8.590 1.00 0.13 H new ATOM 0 HA CYS A 50 19.975 35.492 -6.516 1.00 21.35 H new ATOM 0 HB2 CYS A 50 18.914 36.583 -4.782 1.00 42.12 H new ATOM 0 HB3 CYS A 50 19.598 37.891 -5.726 1.00 42.12 H new ATOM 0 HG CYS A 50 17.273 39.103 -6.057 1.00 54.42 H new ATOM 544 N ASN A 51 17.736 35.052 -8.510 1.00 11.10 N ATOM 545 CA ASN A 51 16.625 34.239 -8.991 1.00 30.33 C ATOM 546 C ASN A 51 15.291 34.797 -8.504 1.00 61.40 C ATOM 547 O ASN A 51 14.288 34.087 -8.459 1.00 25.54 O ATOM 548 CB ASN A 51 16.786 32.790 -8.523 1.00 54.14 C ATOM 549 CG ASN A 51 18.186 32.259 -8.758 1.00 70.41 C ATOM 550 OD1 ASN A 51 19.133 32.646 -8.073 1.00 53.32 O ATOM 551 ND2 ASN A 51 18.325 31.367 -9.733 1.00 42.10 N ATOM 0 H ASN A 51 18.315 35.453 -9.247 1.00 11.10 H new ATOM 0 HA ASN A 51 16.633 34.265 -10.081 1.00 30.33 H new ATOM 0 HB2 ASN A 51 16.550 32.726 -7.461 1.00 54.14 H new ATOM 0 HB3 ASN A 51 16.068 32.160 -9.048 1.00 54.14 H new ATOM 0 HD21 ASN A 51 19.244 30.975 -9.938 1.00 42.10 H new ATOM 0 HD22 ASN A 51 17.513 31.074 -10.276 1.00 42.10 H new ATOM 558 N GLY A 52 15.289 36.076 -8.141 1.00 41.42 N ATOM 559 CA GLY A 52 14.073 36.709 -7.663 1.00 1.32 C ATOM 560 C GLY A 52 13.019 36.832 -8.745 1.00 13.41 C ATOM 561 O GLY A 52 13.332 36.785 -9.934 1.00 32.50 O ATOM 0 H GLY A 52 16.107 36.685 -8.169 1.00 41.42 H new ATOM 0 HA2 GLY A 52 13.669 36.132 -6.831 1.00 1.32 H new ATOM 0 HA3 GLY A 52 14.311 37.700 -7.277 1.00 1.32 H new ATOM 565 N MET A 53 11.765 36.988 -8.333 1.00 34.44 N ATOM 566 CA MET A 53 10.661 37.118 -9.277 1.00 32.34 C ATOM 567 C MET A 53 9.855 38.383 -9.001 1.00 22.12 C ATOM 568 O MET A 53 9.028 38.416 -8.090 1.00 44.11 O ATOM 569 CB MET A 53 9.750 35.891 -9.201 1.00 11.03 C ATOM 570 CG MET A 53 8.775 35.785 -10.363 1.00 65.10 C ATOM 571 SD MET A 53 7.790 34.276 -10.308 1.00 64.13 S ATOM 572 CE MET A 53 6.348 34.779 -11.243 1.00 5.55 C ATOM 0 H MET A 53 11.488 37.027 -7.352 1.00 34.44 H new ATOM 0 HA MET A 53 11.080 37.188 -10.281 1.00 32.34 H new ATOM 0 HB2 MET A 53 10.366 34.992 -9.171 1.00 11.03 H new ATOM 0 HB3 MET A 53 9.188 35.923 -8.268 1.00 11.03 H new ATOM 0 HG2 MET A 53 8.110 36.649 -10.354 1.00 65.10 H new ATOM 0 HG3 MET A 53 9.329 35.819 -11.301 1.00 65.10 H new ATOM 0 HE1 MET A 53 5.643 33.950 -11.298 1.00 5.55 H new ATOM 0 HE2 MET A 53 5.873 35.628 -10.751 1.00 5.55 H new ATOM 0 HE3 MET A 53 6.649 35.066 -12.250 1.00 5.55 H new ATOM 582 N GLY A 54 10.102 39.421 -9.793 1.00 41.33 N ATOM 583 CA GLY A 54 9.390 40.674 -9.616 1.00 23.21 C ATOM 584 C GLY A 54 10.263 41.881 -9.900 1.00 14.32 C ATOM 585 O GLY A 54 9.901 42.742 -10.702 1.00 35.11 O ATOM 0 H GLY A 54 10.782 39.418 -10.554 1.00 41.33 H new ATOM 0 HA2 GLY A 54 8.523 40.693 -10.277 1.00 23.21 H new ATOM 0 HA3 GLY A 54 9.014 40.734 -8.595 1.00 23.21 H new ATOM 589 N HIS A 55 11.414 41.946 -9.239 1.00 13.13 N ATOM 590 CA HIS A 55 12.339 43.058 -9.425 1.00 62.30 C ATOM 591 C HIS A 55 13.352 42.745 -10.522 1.00 1.14 C ATOM 592 O HIS A 55 13.250 41.724 -11.201 1.00 12.44 O ATOM 593 CB HIS A 55 13.068 43.366 -8.116 1.00 11.23 C ATOM 594 CG HIS A 55 13.843 42.205 -7.574 1.00 4.03 C ATOM 595 ND1 HIS A 55 13.248 41.125 -6.957 1.00 10.01 N ATOM 596 CD2 HIS A 55 15.173 41.958 -7.560 1.00 25.42 C ATOM 597 CE1 HIS A 55 14.179 40.264 -6.586 1.00 42.31 C ATOM 598 NE2 HIS A 55 15.356 40.746 -6.940 1.00 33.42 N ATOM 0 H HIS A 55 11.728 41.243 -8.570 1.00 13.13 H new ATOM 0 HA HIS A 55 11.762 43.932 -9.726 1.00 62.30 H new ATOM 0 HB2 HIS A 55 13.748 44.203 -8.277 1.00 11.23 H new ATOM 0 HB3 HIS A 55 12.340 43.686 -7.371 1.00 11.23 H new ATOM 0 HD1 HIS A 55 12.245 41.009 -6.810 1.00 10.01 H new ATOM 0 HD2 HIS A 55 15.947 42.595 -7.962 1.00 25.42 H new ATOM 0 HE1 HIS A 55 14.007 39.326 -6.080 1.00 42.31 H new ATOM 606 N ASN A 56 14.329 43.630 -10.690 1.00 62.11 N ATOM 607 CA ASN A 56 15.359 43.448 -11.706 1.00 60.24 C ATOM 608 C ASN A 56 16.740 43.341 -11.067 1.00 61.33 C ATOM 609 O ASN A 56 16.985 43.897 -9.997 1.00 55.15 O ATOM 610 CB ASN A 56 15.334 44.610 -12.701 1.00 14.42 C ATOM 611 CG ASN A 56 15.317 44.137 -14.142 1.00 10.22 C ATOM 612 OD1 ASN A 56 16.348 43.751 -14.693 1.00 51.44 O ATOM 613 ND2 ASN A 56 14.142 44.165 -14.760 1.00 5.51 N ATOM 0 H ASN A 56 14.429 44.480 -10.136 1.00 62.11 H new ATOM 0 HA ASN A 56 15.151 42.519 -12.237 1.00 60.24 H new ATOM 0 HB2 ASN A 56 14.455 45.227 -12.513 1.00 14.42 H new ATOM 0 HB3 ASN A 56 16.207 45.242 -12.539 1.00 14.42 H new ATOM 0 HD21 ASN A 56 14.069 43.859 -15.730 1.00 5.51 H new ATOM 0 HD22 ASN A 56 13.313 44.493 -14.265 1.00 5.51 H new ATOM 620 N ALA A 57 17.640 42.623 -11.731 1.00 71.30 N ATOM 621 CA ALA A 57 18.998 42.445 -11.231 1.00 51.54 C ATOM 622 C ALA A 57 19.685 43.790 -11.020 1.00 53.33 C ATOM 623 O ALA A 57 20.445 43.969 -10.068 1.00 43.33 O ATOM 624 CB ALA A 57 19.804 41.581 -12.187 1.00 11.02 C ATOM 0 H ALA A 57 17.453 42.155 -12.618 1.00 71.30 H new ATOM 0 HA ALA A 57 18.941 41.941 -10.266 1.00 51.54 H new ATOM 0 HB1 ALA A 57 20.816 41.457 -11.800 1.00 11.02 H new ATOM 0 HB2 ALA A 57 19.330 40.604 -12.283 1.00 11.02 H new ATOM 0 HB3 ALA A 57 19.846 42.061 -13.165 1.00 11.02 H new ATOM 630 N LYS A 58 19.415 44.733 -11.916 1.00 61.45 N ATOM 631 CA LYS A 58 20.008 46.063 -11.829 1.00 51.00 C ATOM 632 C LYS A 58 19.582 46.765 -10.543 1.00 71.42 C ATOM 633 O LYS A 58 20.257 47.681 -10.074 1.00 32.31 O ATOM 634 CB LYS A 58 19.601 46.905 -13.041 1.00 71.30 C ATOM 635 CG LYS A 58 20.521 48.086 -13.298 1.00 64.52 C ATOM 636 CD LYS A 58 20.865 48.215 -14.772 1.00 61.11 C ATOM 637 CE LYS A 58 22.215 47.588 -15.087 1.00 40.02 C ATOM 638 NZ LYS A 58 23.325 48.576 -14.979 1.00 11.24 N ATOM 0 H LYS A 58 18.789 44.601 -12.711 1.00 61.45 H new ATOM 0 HA LYS A 58 21.092 45.951 -11.819 1.00 51.00 H new ATOM 0 HB2 LYS A 58 19.585 46.269 -13.926 1.00 71.30 H new ATOM 0 HB3 LYS A 58 18.585 47.272 -12.893 1.00 71.30 H new ATOM 0 HG2 LYS A 58 20.042 49.003 -12.954 1.00 64.52 H new ATOM 0 HG3 LYS A 58 21.437 47.968 -12.719 1.00 64.52 H new ATOM 0 HD2 LYS A 58 20.091 47.735 -15.371 1.00 61.11 H new ATOM 0 HD3 LYS A 58 20.877 49.268 -15.053 1.00 61.11 H new ATOM 0 HE2 LYS A 58 22.399 46.759 -14.403 1.00 40.02 H new ATOM 0 HE3 LYS A 58 22.196 47.172 -16.094 1.00 40.02 H new ATOM 0 HZ1 LYS A 58 24.228 48.110 -15.201 1.00 11.24 H new ATOM 0 HZ2 LYS A 58 23.163 49.354 -15.649 1.00 11.24 H new ATOM 0 HZ3 LYS A 58 23.360 48.954 -14.011 1.00 11.24 H new ATOM 652 N GLN A 59 18.461 46.329 -9.980 1.00 44.43 N ATOM 653 CA GLN A 59 17.947 46.917 -8.747 1.00 14.14 C ATOM 654 C GLN A 59 17.943 45.893 -7.617 1.00 72.34 C ATOM 655 O GLN A 59 17.282 46.117 -6.604 1.00 1.43 O ATOM 656 CB GLN A 59 16.534 47.458 -8.966 1.00 10.44 C ATOM 657 CG GLN A 59 16.193 48.647 -8.082 1.00 34.34 C ATOM 658 CD GLN A 59 14.760 49.109 -8.252 1.00 11.43 C ATOM 659 OE1 GLN A 59 13.940 48.419 -8.859 1.00 1.42 O ATOM 660 NE2 GLN A 59 14.448 50.283 -7.716 1.00 61.43 N ATOM 0 H GLN A 59 17.891 45.572 -10.356 1.00 44.43 H new ATOM 0 HA GLN A 59 18.604 47.740 -8.465 1.00 14.14 H new ATOM 0 HB2 GLN A 59 16.423 47.749 -10.011 1.00 10.44 H new ATOM 0 HB3 GLN A 59 15.816 46.660 -8.780 1.00 10.44 H new ATOM 0 HG2 GLN A 59 16.363 48.380 -7.039 1.00 34.34 H new ATOM 0 HG3 GLN A 59 16.867 49.472 -8.314 1.00 34.34 H new ATOM 0 HE21 GLN A 59 15.158 50.823 -7.221 1.00 61.43 H new ATOM 0 HE22 GLN A 59 13.498 50.645 -7.799 1.00 61.43 H new ATOM 669 N CYS A 60 18.674 44.805 -7.810 1.00 60.11 N ATOM 670 CA CYS A 60 18.746 43.761 -6.801 1.00 54.44 C ATOM 671 C CYS A 60 19.892 44.095 -5.846 1.00 64.30 C ATOM 672 O CYS A 60 20.963 44.553 -6.247 1.00 61.22 O ATOM 673 CB CYS A 60 18.910 42.376 -7.430 1.00 52.33 C ATOM 674 SG CYS A 60 18.879 41.091 -6.128 1.00 51.15 S ATOM 0 H CYS A 60 19.222 44.623 -8.651 1.00 60.11 H new ATOM 0 HA CYS A 60 17.810 43.725 -6.244 1.00 54.44 H new ATOM 0 HB2 CYS A 60 18.110 42.197 -8.149 1.00 52.33 H new ATOM 0 HB3 CYS A 60 19.850 42.326 -7.980 1.00 52.33 H new ATOM 0 HG CYS A 60 19.017 39.918 -6.672 1.00 51.15 H new