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 10:sc= -0.351 USER MOD Set 1.2: A 50 CYS SG : rot -61:sc= 0.477 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.107 K(o=0.27,f=-1.3!) USER MOD Set 1.4: A 60 CYS SG : rot 122:sc= 0.248 USER MOD Set 2.1: A 23 THR OG1 : rot -49:sc= 0 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.0777 K(o=-0.078,f=0.48) USER MOD Set 3.1: A 21 CYS SG : rot 158:sc=-0.000254 USER MOD Set 3.2: A 24 CYS SG : rot -51:sc= -0.536 USER MOD Set 3.3: A 29 HIS : no HE2:sc= -2.83 X(o=-3.7,f=-3.6) USER MOD Set 3.4: A 34 CYS SG : rot 77:sc= -0.335 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= -0.55 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) 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=-0.00484 K(o=-0.0048,f=-1) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl 178:sc= -0.398 (180deg=-0.419) 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 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 9.666 1.760 -3.822 1.00 50.55 N ATOM 33 CA ALA A 17 9.830 2.687 -4.934 1.00 13.03 C ATOM 34 C ALA A 17 10.725 3.859 -4.544 1.00 75.43 C ATOM 35 O ALA A 17 10.788 4.866 -5.251 1.00 62.41 O ATOM 36 CB ALA A 17 8.474 3.192 -5.405 1.00 30.30 C ATOM 0 HA ALA A 17 10.311 2.152 -5.753 1.00 13.03 H new ATOM 0 HB1 ALA A 17 8.612 3.884 -6.236 1.00 30.30 H new ATOM 0 HB2 ALA A 17 7.865 2.349 -5.732 1.00 30.30 H new ATOM 0 HB3 ALA A 17 7.972 3.706 -4.585 1.00 30.30 H new ATOM 42 N ARG A 18 11.416 3.721 -3.417 1.00 32.42 N ATOM 43 CA ARG A 18 12.306 4.769 -2.934 1.00 42.12 C ATOM 44 C ARG A 18 13.479 4.970 -3.889 1.00 0.23 C ATOM 45 O ARG A 18 14.528 4.344 -3.741 1.00 42.12 O ATOM 46 CB ARG A 18 12.826 4.422 -1.537 1.00 20.41 C ATOM 47 CG ARG A 18 13.495 5.588 -0.829 1.00 52.25 C ATOM 48 CD ARG A 18 12.479 6.630 -0.391 1.00 13.41 C ATOM 49 NE ARG A 18 13.119 7.856 0.081 1.00 70.24 N ATOM 50 CZ ARG A 18 12.487 9.019 0.194 1.00 24.00 C ATOM 51 NH1 ARG A 18 11.205 9.114 -0.128 1.00 30.14 N ATOM 52 NH2 ARG A 18 13.139 10.090 0.631 1.00 24.45 N ATOM 0 H ARG A 18 11.376 2.894 -2.822 1.00 32.42 H new ATOM 0 HA ARG A 18 11.738 5.698 -2.883 1.00 42.12 H new ATOM 0 HB2 ARG A 18 11.995 4.066 -0.927 1.00 20.41 H new ATOM 0 HB3 ARG A 18 13.537 3.600 -1.617 1.00 20.41 H new ATOM 0 HG2 ARG A 18 14.041 5.222 0.041 1.00 52.25 H new ATOM 0 HG3 ARG A 18 14.226 6.048 -1.494 1.00 52.25 H new ATOM 0 HD2 ARG A 18 11.818 6.865 -1.225 1.00 13.41 H new ATOM 0 HD3 ARG A 18 11.856 6.218 0.403 1.00 13.41 H new ATOM 0 HE ARG A 18 14.105 7.817 0.338 1.00 70.24 H new ATOM 0 HH11 ARG A 18 10.701 8.293 -0.463 1.00 30.14 H new ATOM 0 HH12 ARG A 18 10.722 10.008 -0.040 1.00 30.14 H new ATOM 0 HH21 ARG A 18 14.126 10.020 0.880 1.00 24.45 H new ATOM 0 HH22 ARG A 18 12.653 10.983 0.718 1.00 24.45 H new ATOM 66 N GLY A 19 13.292 5.847 -4.871 1.00 2.20 N ATOM 67 CA GLY A 19 14.342 6.114 -5.837 1.00 44.32 C ATOM 68 C GLY A 19 13.796 6.420 -7.217 1.00 42.14 C ATOM 69 O GLY A 19 14.536 6.845 -8.106 1.00 11.41 O ATOM 0 H GLY A 19 12.432 6.377 -5.015 1.00 2.20 H new ATOM 0 HA2 GLY A 19 14.943 6.956 -5.493 1.00 44.32 H new ATOM 0 HA3 GLY A 19 15.006 5.251 -5.895 1.00 44.32 H new ATOM 73 N LEU A 20 12.498 6.204 -7.400 1.00 72.04 N ATOM 74 CA LEU A 20 11.853 6.459 -8.683 1.00 30.33 C ATOM 75 C LEU A 20 10.793 7.548 -8.553 1.00 12.11 C ATOM 76 O LEU A 20 9.833 7.369 -7.805 1.00 62.34 O ATOM 77 CB LEU A 20 11.218 5.175 -9.220 1.00 35.13 C ATOM 78 CG LEU A 20 12.043 4.395 -10.245 1.00 40.21 C ATOM 79 CD1 LEU A 20 11.937 2.900 -9.989 1.00 54.14 C ATOM 80 CD2 LEU A 20 11.592 4.729 -11.659 1.00 54.45 C ATOM 0 H LEU A 20 11.871 5.853 -6.676 1.00 72.04 H new ATOM 0 HA LEU A 20 12.615 6.801 -9.383 1.00 30.33 H new ATOM 0 HB2 LEU A 20 11.008 4.517 -8.377 1.00 35.13 H new ATOM 0 HB3 LEU A 20 10.260 5.429 -9.673 1.00 35.13 H new ATOM 0 HG LEU A 20 13.088 4.688 -10.140 1.00 40.21 H new ATOM 0 HD11 LEU A 20 12.530 2.361 -10.728 1.00 54.14 H new ATOM 0 HD12 LEU A 20 12.310 2.675 -8.990 1.00 54.14 H new ATOM 0 HD13 LEU A 20 10.895 2.591 -10.065 1.00 54.14 H new ATOM 0 HD21 LEU A 20 12.190 4.165 -12.375 1.00 54.45 H new ATOM 0 HD22 LEU A 20 10.541 4.466 -11.777 1.00 54.45 H new ATOM 0 HD23 LEU A 20 11.721 5.796 -11.840 1.00 54.45 H new ATOM 92 N CYS A 21 10.986 8.640 -9.278 1.00 14.11 N ATOM 93 CA CYS A 21 10.040 9.743 -9.235 1.00 20.42 C ATOM 94 C CYS A 21 8.679 9.227 -9.707 1.00 64.40 C ATOM 95 O CYS A 21 8.573 8.407 -10.620 1.00 52.34 O ATOM 96 CB CYS A 21 10.521 10.932 -10.069 1.00 21.34 C ATOM 97 SG CYS A 21 9.293 12.287 -9.992 1.00 63.10 S ATOM 0 H CYS A 21 11.783 8.785 -9.898 1.00 14.11 H new ATOM 0 HA CYS A 21 9.952 10.112 -8.213 1.00 20.42 H new ATOM 0 HB2 CYS A 21 11.484 11.281 -9.698 1.00 21.34 H new ATOM 0 HB3 CYS A 21 10.671 10.624 -11.104 1.00 21.34 H new ATOM 0 HG CYS A 21 9.872 13.415 -10.280 1.00 63.10 H new ATOM 102 N TYR A 22 7.634 9.729 -9.061 1.00 41.20 N ATOM 103 CA TYR A 22 6.269 9.335 -9.392 1.00 44.41 C ATOM 104 C TYR A 22 5.516 10.485 -10.053 1.00 3.12 C ATOM 105 O TYR A 22 4.329 10.695 -9.796 1.00 71.34 O ATOM 106 CB TYR A 22 5.527 8.881 -8.133 1.00 45.04 C ATOM 107 CG TYR A 22 4.213 8.191 -8.419 1.00 34.33 C ATOM 108 CD1 TYR A 22 4.101 7.271 -9.454 1.00 33.45 C ATOM 109 CD2 TYR A 22 3.084 8.460 -7.657 1.00 35.24 C ATOM 110 CE1 TYR A 22 2.902 6.639 -9.721 1.00 33.44 C ATOM 111 CE2 TYR A 22 1.881 7.832 -7.916 1.00 2.41 C ATOM 112 CZ TYR A 22 1.795 6.922 -8.949 1.00 24.02 C ATOM 113 OH TYR A 22 0.599 6.295 -9.211 1.00 4.30 O ATOM 0 H TYR A 22 7.705 10.410 -8.305 1.00 41.20 H new ATOM 0 HA TYR A 22 6.318 8.504 -10.096 1.00 44.41 H new ATOM 0 HB2 TYR A 22 6.168 8.204 -7.568 1.00 45.04 H new ATOM 0 HB3 TYR A 22 5.342 9.748 -7.498 1.00 45.04 H new ATOM 0 HD1 TYR A 22 4.966 7.046 -10.060 1.00 33.45 H new ATOM 0 HD2 TYR A 22 3.147 9.172 -6.848 1.00 35.24 H new ATOM 0 HE1 TYR A 22 2.832 5.927 -10.530 1.00 33.44 H new ATOM 0 HE2 TYR A 22 1.013 8.052 -7.313 1.00 2.41 H new ATOM 0 HH TYR A 22 -0.079 6.605 -8.575 1.00 4.30 H new ATOM 123 N THR A 23 6.213 11.227 -10.907 1.00 2.22 N ATOM 124 CA THR A 23 5.612 12.356 -11.605 1.00 23.23 C ATOM 125 C THR A 23 6.084 12.422 -13.054 1.00 44.03 C ATOM 126 O THR A 23 5.256 12.567 -13.951 1.00 72.14 O ATOM 127 CB THR A 23 5.943 13.689 -10.909 1.00 41.31 C ATOM 128 OG1 THR A 23 5.361 13.716 -9.601 1.00 1.53 O ATOM 129 CG2 THR A 23 5.430 14.868 -11.722 1.00 21.11 C ATOM 0 H THR A 23 7.195 11.066 -11.132 1.00 2.22 H new ATOM 0 HA THR A 23 4.533 12.202 -11.583 1.00 23.23 H new ATOM 0 HB THR A 23 7.027 13.770 -10.826 1.00 41.31 H new ATOM 0 HG1 THR A 23 4.421 13.444 -9.655 1.00 1.53 H new ATOM 0 HG21 THR A 23 5.676 15.798 -11.209 1.00 21.11 H new ATOM 0 HG22 THR A 23 5.897 14.862 -12.707 1.00 21.11 H new ATOM 0 HG23 THR A 23 4.348 14.790 -11.833 1.00 21.11 H new ATOM 137 N CYS A 24 7.391 12.313 -13.248 1.00 2.44 N ATOM 138 CA CYS A 24 7.954 12.361 -14.586 1.00 32.51 C ATOM 139 C CYS A 24 8.474 10.965 -14.938 1.00 74.44 C ATOM 140 O CYS A 24 8.376 10.499 -16.072 1.00 23.22 O ATOM 141 CB CYS A 24 9.048 13.424 -14.702 1.00 41.24 C ATOM 142 SG CYS A 24 10.440 13.013 -13.587 1.00 72.23 S ATOM 0 H CYS A 24 8.075 12.192 -12.501 1.00 2.44 H new ATOM 0 HA CYS A 24 7.182 12.651 -15.298 1.00 32.51 H new ATOM 0 HB2 CYS A 24 9.401 13.484 -15.731 1.00 41.24 H new ATOM 0 HB3 CYS A 24 8.644 14.403 -14.447 1.00 41.24 H new ATOM 0 HG CYS A 24 9.985 12.781 -12.392 1.00 72.23 H new ATOM 147 N GLY A 25 9.038 10.305 -13.931 1.00 4.42 N ATOM 148 CA GLY A 25 9.574 8.970 -14.126 1.00 55.22 C ATOM 149 C GLY A 25 11.089 8.949 -14.126 1.00 24.40 C ATOM 150 O GLY A 25 11.705 8.112 -14.786 1.00 62.12 O ATOM 0 H GLY A 25 9.133 10.671 -12.984 1.00 4.42 H new ATOM 0 HA2 GLY A 25 9.204 8.315 -13.337 1.00 55.22 H new ATOM 0 HA3 GLY A 25 9.208 8.569 -15.071 1.00 55.22 H new ATOM 154 N SER A 26 11.692 9.873 -13.384 1.00 70.42 N ATOM 155 CA SER A 26 13.146 9.959 -13.306 1.00 54.30 C ATOM 156 C SER A 26 13.661 9.310 -12.026 1.00 44.51 C ATOM 157 O SER A 26 13.340 9.730 -10.913 1.00 53.43 O ATOM 158 CB SER A 26 13.594 11.421 -13.366 1.00 42.13 C ATOM 159 OG SER A 26 14.924 11.528 -13.844 1.00 51.31 O ATOM 0 H SER A 26 11.197 10.571 -12.829 1.00 70.42 H new ATOM 0 HA SER A 26 13.564 9.422 -14.158 1.00 54.30 H new ATOM 0 HB2 SER A 26 12.924 11.983 -14.016 1.00 42.13 H new ATOM 0 HB3 SER A 26 13.524 11.867 -12.374 1.00 42.13 H new ATOM 0 HG SER A 26 15.186 12.472 -13.875 1.00 51.31 H new ATOM 165 N PRO A 27 14.479 8.259 -12.183 1.00 4.34 N ATOM 166 CA PRO A 27 15.056 7.528 -11.051 1.00 72.32 C ATOM 167 C PRO A 27 16.098 8.350 -10.301 1.00 51.10 C ATOM 168 O PRO A 27 17.255 8.431 -10.713 1.00 3.25 O ATOM 169 CB PRO A 27 15.710 6.311 -11.712 1.00 44.23 C ATOM 170 CG PRO A 27 16.003 6.747 -13.105 1.00 13.23 C ATOM 171 CD PRO A 27 14.904 7.704 -13.479 1.00 1.14 C ATOM 0 HA PRO A 27 14.304 7.273 -10.304 1.00 72.32 H new ATOM 0 HB2 PRO A 27 16.621 6.018 -11.189 1.00 44.23 H new ATOM 0 HB3 PRO A 27 15.044 5.448 -11.699 1.00 44.23 H new ATOM 0 HG2 PRO A 27 16.978 7.230 -13.166 1.00 13.23 H new ATOM 0 HG3 PRO A 27 16.026 5.895 -13.784 1.00 13.23 H new ATOM 0 HD2 PRO A 27 15.262 8.483 -14.152 1.00 1.14 H new ATOM 0 HD3 PRO A 27 14.084 7.196 -13.987 1.00 1.14 H new ATOM 179 N GLY A 28 15.680 8.961 -9.196 1.00 31.41 N ATOM 180 CA GLY A 28 16.590 9.769 -8.406 1.00 40.12 C ATOM 181 C GLY A 28 15.863 10.717 -7.472 1.00 24.42 C ATOM 182 O GLY A 28 15.925 10.566 -6.252 1.00 2.32 O ATOM 0 H GLY A 28 14.728 8.911 -8.834 1.00 31.41 H new ATOM 0 HA2 GLY A 28 17.238 9.115 -7.823 1.00 40.12 H new ATOM 0 HA3 GLY A 28 17.233 10.343 -9.073 1.00 40.12 H new ATOM 186 N HIS A 29 15.172 11.696 -8.046 1.00 20.34 N ATOM 187 CA HIS A 29 14.430 12.672 -7.257 1.00 52.45 C ATOM 188 C HIS A 29 12.985 12.225 -7.057 1.00 34.40 C ATOM 189 O HIS A 29 12.538 11.252 -7.664 1.00 2.33 O ATOM 190 CB HIS A 29 14.463 14.042 -7.937 1.00 71.30 C ATOM 191 CG HIS A 29 13.666 14.100 -9.204 1.00 21.24 C ATOM 192 ND1 HIS A 29 14.244 14.159 -10.455 1.00 30.14 N ATOM 193 CD2 HIS A 29 12.328 14.106 -9.409 1.00 3.14 C ATOM 194 CE1 HIS A 29 13.295 14.200 -11.373 1.00 33.20 C ATOM 195 NE2 HIS A 29 12.124 14.169 -10.765 1.00 2.40 N ATOM 0 H HIS A 29 15.110 11.835 -9.055 1.00 20.34 H new ATOM 0 HA HIS A 29 14.906 12.748 -6.280 1.00 52.45 H new ATOM 0 HB2 HIS A 29 14.083 14.792 -7.244 1.00 71.30 H new ATOM 0 HB3 HIS A 29 15.498 14.305 -8.156 1.00 71.30 H new ATOM 0 HD1 HIS A 29 15.247 14.169 -10.642 1.00 30.14 H new ATOM 0 HD2 HIS A 29 11.563 14.068 -8.647 1.00 3.14 H new ATOM 0 HE1 HIS A 29 13.451 14.250 -12.440 1.00 33.20 H new ATOM 203 N TYR A 30 12.262 12.941 -6.204 1.00 51.33 N ATOM 204 CA TYR A 30 10.869 12.617 -5.922 1.00 4.34 C ATOM 205 C TYR A 30 9.939 13.712 -6.434 1.00 14.20 C ATOM 206 O TYR A 30 10.392 14.762 -6.890 1.00 71.22 O ATOM 207 CB TYR A 30 10.664 12.420 -4.419 1.00 24.24 C ATOM 208 CG TYR A 30 10.439 10.978 -4.023 1.00 45.33 C ATOM 209 CD1 TYR A 30 11.397 10.007 -4.287 1.00 62.51 C ATOM 210 CD2 TYR A 30 9.269 10.586 -3.384 1.00 73.53 C ATOM 211 CE1 TYR A 30 11.197 8.688 -3.928 1.00 64.05 C ATOM 212 CE2 TYR A 30 9.061 9.269 -3.019 1.00 11.33 C ATOM 213 CZ TYR A 30 10.028 8.324 -3.294 1.00 52.32 C ATOM 214 OH TYR A 30 9.824 7.012 -2.933 1.00 34.34 O ATOM 0 H TYR A 30 12.618 13.750 -5.695 1.00 51.33 H new ATOM 0 HA TYR A 30 10.627 11.689 -6.440 1.00 4.34 H new ATOM 0 HB2 TYR A 30 11.536 12.802 -3.889 1.00 24.24 H new ATOM 0 HB3 TYR A 30 9.809 13.014 -4.096 1.00 24.24 H new ATOM 0 HD1 TYR A 30 12.315 10.288 -4.782 1.00 62.51 H new ATOM 0 HD2 TYR A 30 8.509 11.323 -3.169 1.00 73.53 H new ATOM 0 HE1 TYR A 30 11.952 7.946 -4.143 1.00 64.05 H new ATOM 0 HE2 TYR A 30 8.147 8.981 -2.521 1.00 11.33 H new ATOM 0 HH TYR A 30 8.951 6.925 -2.496 1.00 34.34 H new ATOM 224 N GLN A 31 8.637 13.460 -6.355 1.00 25.30 N ATOM 225 CA GLN A 31 7.643 14.423 -6.811 1.00 40.31 C ATOM 226 C GLN A 31 7.913 15.804 -6.222 1.00 63.24 C ATOM 227 O GLN A 31 7.782 16.818 -6.907 1.00 51.41 O ATOM 228 CB GLN A 31 6.237 13.959 -6.426 1.00 3.21 C ATOM 229 CG GLN A 31 5.167 15.017 -6.638 1.00 52.13 C ATOM 230 CD GLN A 31 3.765 14.441 -6.621 1.00 14.35 C ATOM 231 OE1 GLN A 31 3.457 13.506 -7.360 1.00 43.10 O ATOM 232 NE2 GLN A 31 2.905 15.000 -5.777 1.00 65.33 N ATOM 0 H GLN A 31 8.246 12.596 -5.979 1.00 25.30 H new ATOM 0 HA GLN A 31 7.711 14.490 -7.897 1.00 40.31 H new ATOM 0 HB2 GLN A 31 5.983 13.075 -7.011 1.00 3.21 H new ATOM 0 HB3 GLN A 31 6.237 13.659 -5.378 1.00 3.21 H new ATOM 0 HG2 GLN A 31 5.253 15.776 -5.861 1.00 52.13 H new ATOM 0 HG3 GLN A 31 5.339 15.516 -7.592 1.00 52.13 H new ATOM 0 HE21 GLN A 31 3.203 15.773 -5.183 1.00 65.33 H new ATOM 0 HE22 GLN A 31 1.946 14.656 -5.723 1.00 65.33 H new ATOM 241 N ALA A 32 8.292 15.835 -4.949 1.00 62.14 N ATOM 242 CA ALA A 32 8.584 17.091 -4.269 1.00 44.41 C ATOM 243 C ALA A 32 9.726 17.834 -4.954 1.00 45.51 C ATOM 244 O ALA A 32 9.765 19.064 -4.954 1.00 64.14 O ATOM 245 CB ALA A 32 8.919 16.834 -2.806 1.00 34.24 C ATOM 0 H ALA A 32 8.404 15.005 -4.367 1.00 62.14 H new ATOM 0 HA ALA A 32 7.695 17.719 -4.321 1.00 44.41 H new ATOM 0 HB1 ALA A 32 9.135 17.781 -2.310 1.00 34.24 H new ATOM 0 HB2 ALA A 32 8.071 16.354 -2.318 1.00 34.24 H new ATOM 0 HB3 ALA A 32 9.791 16.183 -2.741 1.00 34.24 H new ATOM 251 N GLN A 33 10.653 17.079 -5.533 1.00 20.53 N ATOM 252 CA GLN A 33 11.796 17.667 -6.220 1.00 73.53 C ATOM 253 C GLN A 33 11.682 17.478 -7.730 1.00 50.33 C ATOM 254 O GLN A 33 12.683 17.618 -8.431 1.00 64.11 O ATOM 255 CB GLN A 33 13.098 17.044 -5.714 1.00 62.42 C ATOM 256 CG GLN A 33 13.721 17.797 -4.551 1.00 44.43 C ATOM 257 CD GLN A 33 14.057 16.892 -3.381 1.00 51.31 C ATOM 258 OE1 GLN A 33 15.055 16.172 -3.405 1.00 4.41 O ATOM 259 NE2 GLN A 33 13.222 16.924 -2.349 1.00 42.41 N ATOM 0 H GLN A 33 10.635 16.059 -5.540 1.00 20.53 H new ATOM 0 HA GLN A 33 11.805 18.736 -6.006 1.00 73.53 H new ATOM 0 HB2 GLN A 33 12.904 16.016 -5.408 1.00 62.42 H new ATOM 0 HB3 GLN A 33 13.814 17.003 -6.535 1.00 62.42 H new ATOM 0 HG2 GLN A 33 14.628 18.296 -4.891 1.00 44.43 H new ATOM 0 HG3 GLN A 33 13.034 18.575 -4.218 1.00 44.43 H new ATOM 0 HE21 GLN A 33 12.406 17.536 -2.372 1.00 42.41 H new ATOM 0 HE22 GLN A 33 13.396 16.336 -1.534 1.00 42.41 H new ATOM 268 N CYS A 34 10.480 17.169 -8.191 1.00 3.21 N ATOM 269 CA CYS A 34 10.252 16.965 -9.611 1.00 64.14 C ATOM 270 C CYS A 34 10.269 18.330 -10.301 1.00 75.11 C ATOM 271 O CYS A 34 9.533 19.257 -9.963 1.00 20.22 O ATOM 272 CB CYS A 34 8.948 16.209 -9.872 1.00 31.10 C ATOM 273 SG CYS A 34 8.857 15.706 -11.630 1.00 12.32 S ATOM 0 H CYS A 34 9.652 17.055 -7.606 1.00 3.21 H new ATOM 0 HA CYS A 34 11.045 16.341 -10.023 1.00 64.14 H new ATOM 0 HB2 CYS A 34 8.893 15.330 -9.230 1.00 31.10 H new ATOM 0 HB3 CYS A 34 8.096 16.840 -9.621 1.00 31.10 H new ATOM 0 HG CYS A 34 9.621 14.673 -11.826 1.00 12.32 H new ATOM 278 N PRO A 35 11.148 18.446 -11.307 1.00 73.00 N ATOM 279 CA PRO A 35 11.305 19.679 -12.084 1.00 54.43 C ATOM 280 C PRO A 35 10.100 19.960 -12.975 1.00 11.54 C ATOM 281 O PRO A 35 9.962 21.053 -13.525 1.00 33.15 O ATOM 282 CB PRO A 35 12.548 19.408 -12.935 1.00 4.14 C ATOM 283 CG PRO A 35 12.608 17.924 -13.055 1.00 23.12 C ATOM 284 CD PRO A 35 12.057 17.382 -11.764 1.00 70.34 C ATOM 0 HA PRO A 35 11.395 20.556 -11.442 1.00 54.43 H new ATOM 0 HB2 PRO A 35 12.469 19.882 -13.914 1.00 4.14 H new ATOM 0 HB3 PRO A 35 13.446 19.804 -12.461 1.00 4.14 H new ATOM 0 HG2 PRO A 35 12.022 17.577 -13.906 1.00 23.12 H new ATOM 0 HG3 PRO A 35 13.632 17.586 -13.215 1.00 23.12 H new ATOM 0 HD2 PRO A 35 11.529 16.441 -11.916 1.00 70.34 H new ATOM 0 HD3 PRO A 35 12.848 17.190 -11.039 1.00 70.34 H new ATOM 292 N LYS A 36 9.228 18.966 -13.113 1.00 35.40 N ATOM 293 CA LYS A 36 8.033 19.106 -13.937 1.00 62.21 C ATOM 294 C LYS A 36 6.817 19.439 -13.078 1.00 22.44 C ATOM 295 O LYS A 36 5.706 19.590 -13.588 1.00 22.10 O ATOM 296 CB LYS A 36 7.777 17.819 -14.724 1.00 45.25 C ATOM 297 CG LYS A 36 8.166 17.914 -16.190 1.00 0.42 C ATOM 298 CD LYS A 36 7.793 16.652 -16.949 1.00 62.31 C ATOM 299 CE LYS A 36 8.132 16.770 -18.427 1.00 42.31 C ATOM 300 NZ LYS A 36 8.062 15.453 -19.119 1.00 54.13 N ATOM 0 H LYS A 36 9.327 18.055 -12.665 1.00 35.40 H new ATOM 0 HA LYS A 36 8.198 19.925 -14.637 1.00 62.21 H new ATOM 0 HB2 LYS A 36 8.333 17.004 -14.261 1.00 45.25 H new ATOM 0 HB3 LYS A 36 6.720 17.564 -14.653 1.00 45.25 H new ATOM 0 HG2 LYS A 36 7.671 18.772 -16.644 1.00 0.42 H new ATOM 0 HG3 LYS A 36 9.239 18.085 -16.272 1.00 0.42 H new ATOM 0 HD2 LYS A 36 8.320 15.799 -16.521 1.00 62.31 H new ATOM 0 HD3 LYS A 36 6.727 16.458 -16.834 1.00 62.31 H new ATOM 0 HE2 LYS A 36 7.443 17.467 -18.903 1.00 42.31 H new ATOM 0 HE3 LYS A 36 9.133 17.186 -18.538 1.00 42.31 H new ATOM 0 HZ1 LYS A 36 8.300 15.576 -20.124 1.00 54.13 H new ATOM 0 HZ2 LYS A 36 8.738 14.795 -18.681 1.00 54.13 H new ATOM 0 HZ3 LYS A 36 7.100 15.068 -19.035 1.00 54.13 H new ATOM 314 N LYS A 37 7.034 19.554 -11.773 1.00 3.15 N ATOM 315 CA LYS A 37 5.957 19.872 -10.842 1.00 34.53 C ATOM 316 C LYS A 37 6.043 21.325 -10.387 1.00 21.23 C ATOM 317 O LYS A 37 6.933 22.065 -10.806 1.00 22.34 O ATOM 318 CB LYS A 37 6.013 18.942 -9.629 1.00 3.50 C ATOM 319 CG LYS A 37 4.999 17.812 -9.681 1.00 1.43 C ATOM 320 CD LYS A 37 3.726 18.170 -8.933 1.00 33.22 C ATOM 321 CE LYS A 37 3.926 18.105 -7.427 1.00 23.40 C ATOM 322 NZ LYS A 37 3.519 19.371 -6.757 1.00 31.11 N ATOM 0 H LYS A 37 7.947 19.432 -11.335 1.00 3.15 H new ATOM 0 HA LYS A 37 5.008 19.727 -11.359 1.00 34.53 H new ATOM 0 HB2 LYS A 37 7.014 18.517 -9.553 1.00 3.50 H new ATOM 0 HB3 LYS A 37 5.846 19.527 -8.725 1.00 3.50 H new ATOM 0 HG2 LYS A 37 4.760 17.584 -10.720 1.00 1.43 H new ATOM 0 HG3 LYS A 37 5.435 16.911 -9.249 1.00 1.43 H new ATOM 0 HD2 LYS A 37 3.407 19.173 -9.215 1.00 33.22 H new ATOM 0 HD3 LYS A 37 2.928 17.488 -9.225 1.00 33.22 H new ATOM 0 HE2 LYS A 37 3.347 17.276 -7.019 1.00 23.40 H new ATOM 0 HE3 LYS A 37 4.974 17.899 -7.209 1.00 23.40 H new ATOM 0 HZ1 LYS A 37 3.671 19.286 -5.732 1.00 31.11 H new ATOM 0 HZ2 LYS A 37 4.089 20.158 -7.127 1.00 31.11 H new ATOM 0 HZ3 LYS A 37 2.512 19.555 -6.944 1.00 31.11 H new ATOM 464 N ARG A 46 -0.764 34.866 -1.118 1.00 70.33 N ATOM 465 CA ARG A 46 -0.409 33.850 -2.102 1.00 54.04 C ATOM 466 C ARG A 46 0.178 34.491 -3.356 1.00 24.23 C ATOM 467 O ARG A 46 0.104 35.710 -3.501 1.00 61.54 O ATOM 468 CB ARG A 46 -1.636 33.015 -2.469 1.00 42.12 C ATOM 469 CG ARG A 46 -1.294 31.641 -3.022 1.00 1.11 C ATOM 470 CD ARG A 46 -2.511 30.729 -3.040 1.00 15.50 C ATOM 471 NE ARG A 46 -3.113 30.594 -1.716 1.00 13.21 N ATOM 472 CZ ARG A 46 -4.322 30.084 -1.507 1.00 14.04 C ATOM 473 NH1 ARG A 46 -5.053 29.662 -2.530 1.00 72.02 N ATOM 474 NH2 ARG A 46 -4.802 29.994 -0.273 1.00 55.15 N ATOM 0 HA ARG A 46 0.345 33.199 -1.660 1.00 54.04 H new ATOM 0 HB2 ARG A 46 -2.262 32.896 -1.585 1.00 42.12 H new ATOM 0 HB3 ARG A 46 -2.227 33.558 -3.207 1.00 42.12 H new ATOM 0 HG2 ARG A 46 -0.899 31.742 -4.033 1.00 1.11 H new ATOM 0 HG3 ARG A 46 -0.508 31.189 -2.417 1.00 1.11 H new ATOM 0 HD2 ARG A 46 -3.251 31.125 -3.736 1.00 15.50 H new ATOM 0 HD3 ARG A 46 -2.221 29.745 -3.409 1.00 15.50 H new ATOM 0 HE ARG A 46 -2.576 30.908 -0.908 1.00 13.21 H new ATOM 0 HH11 ARG A 46 -4.687 29.729 -3.480 1.00 72.02 H new ATOM 0 HH12 ARG A 46 -5.981 29.271 -2.367 1.00 72.02 H new ATOM 0 HH21 ARG A 46 -4.243 30.317 0.517 1.00 55.15 H new ATOM 0 HH22 ARG A 46 -5.730 29.602 -0.114 1.00 55.15 H new ATOM 488 N CYS A 47 0.741 33.665 -4.226 1.00 25.31 N ATOM 489 CA CYS A 47 1.333 34.162 -5.456 1.00 34.22 C ATOM 490 C CYS A 47 0.618 33.499 -6.636 1.00 42.25 C ATOM 491 O CYS A 47 0.642 32.282 -6.810 1.00 21.35 O ATOM 492 CB CYS A 47 2.843 33.922 -5.496 1.00 2.10 C ATOM 493 SG CYS A 47 3.549 34.624 -7.031 1.00 51.44 S ATOM 0 H CYS A 47 0.800 32.654 -4.103 1.00 25.31 H new ATOM 0 HA CYS A 47 1.202 35.243 -5.514 1.00 34.22 H new ATOM 0 HB2 CYS A 47 3.315 34.379 -4.627 1.00 2.10 H new ATOM 0 HB3 CYS A 47 3.051 32.853 -5.446 1.00 2.10 H new ATOM 0 HG CYS A 47 2.650 35.345 -7.632 1.00 51.44 H new ATOM 498 N GLN A 48 -0.022 34.335 -7.446 1.00 11.24 N ATOM 499 CA GLN A 48 -0.752 33.856 -8.615 1.00 53.45 C ATOM 500 C GLN A 48 0.120 33.922 -9.865 1.00 2.32 C ATOM 501 O GLN A 48 -0.378 34.137 -10.971 1.00 23.43 O ATOM 502 CB GLN A 48 -2.024 34.681 -8.821 1.00 75.15 C ATOM 503 CG GLN A 48 -3.271 33.836 -9.018 1.00 53.11 C ATOM 504 CD GLN A 48 -4.548 34.641 -8.875 1.00 21.15 C ATOM 505 OE1 GLN A 48 -4.514 35.861 -8.715 1.00 63.14 O ATOM 506 NE2 GLN A 48 -5.687 33.959 -8.934 1.00 2.32 N ATOM 0 H GLN A 48 -0.050 35.346 -7.315 1.00 11.24 H new ATOM 0 HA GLN A 48 -1.027 32.816 -8.440 1.00 53.45 H new ATOM 0 HB2 GLN A 48 -2.169 35.332 -7.959 1.00 75.15 H new ATOM 0 HB3 GLN A 48 -1.892 35.327 -9.689 1.00 75.15 H new ATOM 0 HG2 GLN A 48 -3.243 33.378 -10.007 1.00 53.11 H new ATOM 0 HG3 GLN A 48 -3.274 33.024 -8.291 1.00 53.11 H new ATOM 0 HE21 GLN A 48 -5.670 32.948 -9.068 1.00 2.32 H new ATOM 0 HE22 GLN A 48 -6.579 34.447 -8.845 1.00 2.32 H new ATOM 515 N LEU A 49 1.423 33.737 -9.682 1.00 54.20 N ATOM 516 CA LEU A 49 2.365 33.776 -10.795 1.00 30.34 C ATOM 517 C LEU A 49 3.266 32.546 -10.788 1.00 65.41 C ATOM 518 O LEU A 49 3.621 32.052 -11.857 1.00 72.35 O ATOM 519 CB LEU A 49 3.214 35.046 -10.727 1.00 24.10 C ATOM 520 CG LEU A 49 3.174 35.947 -11.961 1.00 73.24 C ATOM 521 CD1 LEU A 49 3.355 37.404 -11.565 1.00 61.12 C ATOM 522 CD2 LEU A 49 4.241 35.529 -12.962 1.00 62.41 C ATOM 0 H LEU A 49 1.851 33.559 -8.773 1.00 54.20 H new ATOM 0 HA LEU A 49 1.793 33.779 -11.723 1.00 30.34 H new ATOM 0 HB2 LEU A 49 2.890 35.630 -9.865 1.00 24.10 H new ATOM 0 HB3 LEU A 49 4.249 34.758 -10.546 1.00 24.10 H new ATOM 0 HG LEU A 49 2.198 35.839 -12.434 1.00 73.24 H new ATOM 0 HD11 LEU A 49 3.324 38.030 -12.457 1.00 61.12 H new ATOM 0 HD12 LEU A 49 2.555 37.699 -10.886 1.00 61.12 H new ATOM 0 HD13 LEU A 49 4.317 37.529 -11.068 1.00 61.12 H new ATOM 0 HD21 LEU A 49 4.197 36.182 -13.834 1.00 62.41 H new ATOM 0 HD22 LEU A 49 5.225 35.607 -12.499 1.00 62.41 H new ATOM 0 HD23 LEU A 49 4.066 34.498 -13.271 1.00 62.41 H new ATOM 534 N CYS A 50 3.612 32.082 -9.596 1.00 23.34 N ATOM 535 CA CYS A 50 4.466 30.913 -9.467 1.00 73.54 C ATOM 536 C CYS A 50 3.829 29.960 -8.454 1.00 55.22 C ATOM 537 O CYS A 50 4.456 29.031 -7.948 1.00 34.41 O ATOM 538 CB CYS A 50 5.893 31.297 -9.069 1.00 70.31 C ATOM 539 SG CYS A 50 5.972 31.643 -7.274 1.00 1.21 S ATOM 0 H CYS A 50 3.317 32.494 -8.711 1.00 23.34 H new ATOM 0 HA CYS A 50 4.549 30.413 -10.432 1.00 73.54 H new ATOM 0 HB2 CYS A 50 6.580 30.489 -9.322 1.00 70.31 H new ATOM 0 HB3 CYS A 50 6.212 32.175 -9.631 1.00 70.31 H new ATOM 0 HG CYS A 50 5.182 32.635 -6.988 1.00 1.21 H new ATOM 544 N ASN A 51 2.556 30.216 -8.167 1.00 72.23 N ATOM 545 CA ASN A 51 1.808 29.399 -7.219 1.00 1.04 C ATOM 546 C ASN A 51 2.459 29.431 -5.839 1.00 30.40 C ATOM 547 O ASN A 51 2.212 28.562 -5.004 1.00 14.04 O ATOM 548 CB ASN A 51 1.717 27.956 -7.718 1.00 31.41 C ATOM 549 CG ASN A 51 0.294 27.429 -7.710 1.00 51.22 C ATOM 550 OD1 ASN A 51 -0.400 27.469 -8.726 1.00 70.43 O ATOM 551 ND2 ASN A 51 -0.145 26.933 -6.559 1.00 32.44 N ATOM 0 H ASN A 51 2.022 30.982 -8.577 1.00 72.23 H new ATOM 0 HA ASN A 51 0.803 29.813 -7.137 1.00 1.04 H new ATOM 0 HB2 ASN A 51 2.117 27.899 -8.730 1.00 31.41 H new ATOM 0 HB3 ASN A 51 2.341 27.318 -7.092 1.00 31.41 H new ATOM 0 HD21 ASN A 51 -1.094 26.564 -6.491 1.00 32.44 H new ATOM 0 HD22 ASN A 51 0.466 26.921 -5.743 1.00 32.44 H new ATOM 558 N GLY A 52 3.293 30.441 -5.609 1.00 63.41 N ATOM 559 CA GLY A 52 3.967 30.568 -4.330 1.00 4.12 C ATOM 560 C GLY A 52 2.998 30.762 -3.181 1.00 50.42 C ATOM 561 O GLY A 52 1.837 31.112 -3.392 1.00 54.43 O ATOM 0 H GLY A 52 3.514 31.173 -6.285 1.00 63.41 H new ATOM 0 HA2 GLY A 52 4.567 29.676 -4.149 1.00 4.12 H new ATOM 0 HA3 GLY A 52 4.655 31.413 -4.368 1.00 4.12 H new ATOM 565 N MET A 53 3.474 30.532 -1.962 1.00 63.04 N ATOM 566 CA MET A 53 2.640 30.683 -0.774 1.00 73.12 C ATOM 567 C MET A 53 3.362 31.495 0.296 1.00 44.21 C ATOM 568 O MET A 53 4.079 30.943 1.129 1.00 42.35 O ATOM 569 CB MET A 53 2.255 29.311 -0.218 1.00 51.42 C ATOM 570 CG MET A 53 0.880 28.840 -0.662 1.00 12.41 C ATOM 571 SD MET A 53 -0.456 29.629 0.257 1.00 41.43 S ATOM 572 CE MET A 53 -1.766 28.426 0.052 1.00 54.21 C ATOM 0 H MET A 53 4.432 30.240 -1.770 1.00 63.04 H new ATOM 0 HA MET A 53 1.734 31.217 -1.061 1.00 73.12 H new ATOM 0 HB2 MET A 53 2.999 28.579 -0.531 1.00 51.42 H new ATOM 0 HB3 MET A 53 2.283 29.348 0.871 1.00 51.42 H new ATOM 0 HG2 MET A 53 0.756 29.046 -1.725 1.00 12.41 H new ATOM 0 HG3 MET A 53 0.813 27.759 -0.537 1.00 12.41 H new ATOM 0 HE1 MET A 53 -2.651 28.756 0.596 1.00 54.21 H new ATOM 0 HE2 MET A 53 -2.007 28.327 -1.006 1.00 54.21 H new ATOM 0 HE3 MET A 53 -1.439 27.462 0.442 1.00 54.21 H new ATOM 582 N GLY A 54 3.165 32.810 0.269 1.00 61.24 N ATOM 583 CA GLY A 54 3.805 33.676 1.242 1.00 3.30 C ATOM 584 C GLY A 54 4.019 35.081 0.716 1.00 62.51 C ATOM 585 O GLY A 54 3.719 36.061 1.398 1.00 10.14 O ATOM 0 H GLY A 54 2.574 33.291 -0.409 1.00 61.24 H new ATOM 0 HA2 GLY A 54 3.194 33.718 2.144 1.00 3.30 H new ATOM 0 HA3 GLY A 54 4.766 33.248 1.528 1.00 3.30 H new ATOM 589 N HIS A 55 4.544 35.181 -0.502 1.00 33.22 N ATOM 590 CA HIS A 55 4.800 36.478 -1.120 1.00 3.35 C ATOM 591 C HIS A 55 3.667 36.862 -2.067 1.00 2.53 C ATOM 592 O HIS A 55 2.648 36.175 -2.143 1.00 63.45 O ATOM 593 CB HIS A 55 6.127 36.451 -1.878 1.00 12.24 C ATOM 594 CG HIS A 55 6.188 35.399 -2.943 1.00 41.33 C ATOM 595 ND1 HIS A 55 6.407 34.066 -2.671 1.00 2.21 N ATOM 596 CD2 HIS A 55 6.055 35.491 -4.286 1.00 32.43 C ATOM 597 CE1 HIS A 55 6.408 33.382 -3.801 1.00 33.12 C ATOM 598 NE2 HIS A 55 6.196 34.224 -4.796 1.00 35.02 N ATOM 0 H HIS A 55 4.800 34.380 -1.080 1.00 33.22 H new ATOM 0 HA HIS A 55 4.857 37.225 -0.329 1.00 3.35 H new ATOM 0 HB2 HIS A 55 6.296 37.427 -2.333 1.00 12.24 H new ATOM 0 HB3 HIS A 55 6.938 36.285 -1.169 1.00 12.24 H new ATOM 0 HD1 HIS A 55 6.547 33.669 -1.742 1.00 2.21 H new ATOM 0 HD2 HIS A 55 5.872 36.393 -4.852 1.00 32.43 H new ATOM 0 HE1 HIS A 55 6.557 32.316 -3.895 1.00 33.12 H new ATOM 606 N ASN A 56 3.850 37.965 -2.784 1.00 33.51 N ATOM 607 CA ASN A 56 2.842 38.441 -3.726 1.00 63.23 C ATOM 608 C ASN A 56 3.379 38.420 -5.154 1.00 2.14 C ATOM 609 O ASN A 56 4.580 38.566 -5.379 1.00 22.30 O ATOM 610 CB ASN A 56 2.399 39.858 -3.356 1.00 62.10 C ATOM 611 CG ASN A 56 1.479 39.880 -2.151 1.00 50.45 C ATOM 612 OD1 ASN A 56 0.388 39.310 -2.177 1.00 21.30 O ATOM 613 ND2 ASN A 56 1.917 40.541 -1.085 1.00 23.43 N ATOM 0 H ASN A 56 4.686 38.547 -2.732 1.00 33.51 H new ATOM 0 HA ASN A 56 1.983 37.772 -3.671 1.00 63.23 H new ATOM 0 HB2 ASN A 56 3.278 40.468 -3.150 1.00 62.10 H new ATOM 0 HB3 ASN A 56 1.890 40.310 -4.207 1.00 62.10 H new ATOM 0 HD21 ASN A 56 1.342 40.591 -0.244 1.00 23.43 H new ATOM 0 HD22 ASN A 56 2.828 40.999 -1.108 1.00 23.43 H new ATOM 620 N ALA A 57 2.479 38.239 -6.115 1.00 1.40 N ATOM 621 CA ALA A 57 2.861 38.201 -7.521 1.00 15.44 C ATOM 622 C ALA A 57 3.621 39.462 -7.917 1.00 53.01 C ATOM 623 O ALA A 57 4.603 39.401 -8.656 1.00 60.43 O ATOM 624 CB ALA A 57 1.629 38.028 -8.398 1.00 33.13 C ATOM 0 H ALA A 57 1.481 38.116 -5.945 1.00 1.40 H new ATOM 0 HA ALA A 57 3.522 37.347 -7.670 1.00 15.44 H new ATOM 0 HB1 ALA A 57 1.929 38.001 -9.446 1.00 33.13 H new ATOM 0 HB2 ALA A 57 1.127 37.095 -8.140 1.00 33.13 H new ATOM 0 HB3 ALA A 57 0.948 38.863 -8.237 1.00 33.13 H new ATOM 630 N LYS A 58 3.160 40.607 -7.422 1.00 24.42 N ATOM 631 CA LYS A 58 3.797 41.883 -7.723 1.00 25.51 C ATOM 632 C LYS A 58 5.243 41.897 -7.238 1.00 54.34 C ATOM 633 O LYS A 58 6.071 42.647 -7.753 1.00 74.12 O ATOM 634 CB LYS A 58 3.019 43.030 -7.075 1.00 1.34 C ATOM 635 CG LYS A 58 1.614 43.202 -7.628 1.00 65.22 C ATOM 636 CD LYS A 58 0.972 44.486 -7.130 1.00 61.31 C ATOM 637 CE LYS A 58 1.597 45.710 -7.780 1.00 31.44 C ATOM 638 NZ LYS A 58 1.703 46.850 -6.830 1.00 42.42 N ATOM 0 H LYS A 58 2.347 40.676 -6.810 1.00 24.42 H new ATOM 0 HA LYS A 58 3.794 42.016 -8.805 1.00 25.51 H new ATOM 0 HB2 LYS A 58 2.959 42.855 -6.001 1.00 1.34 H new ATOM 0 HB3 LYS A 58 3.572 43.958 -7.216 1.00 1.34 H new ATOM 0 HG2 LYS A 58 1.649 43.211 -8.717 1.00 65.22 H new ATOM 0 HG3 LYS A 58 1.000 42.350 -7.336 1.00 65.22 H new ATOM 0 HD2 LYS A 58 -0.097 44.466 -7.343 1.00 61.31 H new ATOM 0 HD3 LYS A 58 1.081 44.552 -6.047 1.00 61.31 H new ATOM 0 HE2 LYS A 58 2.589 45.456 -8.154 1.00 31.44 H new ATOM 0 HE3 LYS A 58 0.999 46.009 -8.641 1.00 31.44 H new ATOM 0 HZ1 LYS A 58 2.134 47.665 -7.312 1.00 42.42 H new ATOM 0 HZ2 LYS A 58 0.754 47.110 -6.492 1.00 42.42 H new ATOM 0 HZ3 LYS A 58 2.295 46.574 -6.021 1.00 42.42 H new ATOM 652 N GLN A 59 5.538 41.064 -6.246 1.00 65.32 N ATOM 653 CA GLN A 59 6.884 40.981 -5.693 1.00 52.24 C ATOM 654 C GLN A 59 7.478 39.593 -5.908 1.00 43.30 C ATOM 655 O GLN A 59 8.385 39.205 -5.173 1.00 10.21 O ATOM 656 CB GLN A 59 6.867 41.315 -4.200 1.00 13.44 C ATOM 657 CG GLN A 59 8.111 42.048 -3.725 1.00 71.55 C ATOM 658 CD GLN A 59 7.966 42.598 -2.321 1.00 1.41 C ATOM 659 OE1 GLN A 59 6.990 43.281 -2.007 1.00 73.12 O ATOM 660 NE2 GLN A 59 8.937 42.303 -1.465 1.00 32.41 N ATOM 0 H GLN A 59 4.863 40.437 -5.809 1.00 65.32 H new ATOM 0 HA GLN A 59 7.508 41.707 -6.214 1.00 52.24 H new ATOM 0 HB2 GLN A 59 5.991 41.926 -3.983 1.00 13.44 H new ATOM 0 HB3 GLN A 59 6.760 40.391 -3.631 1.00 13.44 H new ATOM 0 HG2 GLN A 59 8.963 41.369 -3.758 1.00 71.55 H new ATOM 0 HG3 GLN A 59 8.329 42.867 -4.411 1.00 71.55 H new ATOM 0 HE21 GLN A 59 9.728 41.734 -1.767 1.00 32.41 H new ATOM 0 HE22 GLN A 59 8.892 42.645 -0.505 1.00 32.41 H new ATOM 669 N CYS A 60 6.959 38.882 -6.899 1.00 52.25 N ATOM 670 CA CYS A 60 7.445 37.546 -7.196 1.00 43.14 C ATOM 671 C CYS A 60 8.711 37.673 -8.046 1.00 31.30 C ATOM 672 O CYS A 60 8.665 37.938 -9.248 1.00 62.11 O ATOM 673 CB CYS A 60 6.377 36.695 -7.885 1.00 21.51 C ATOM 674 SG CYS A 60 7.045 35.033 -8.260 1.00 75.03 S ATOM 0 H CYS A 60 6.207 39.207 -7.506 1.00 52.25 H new ATOM 0 HA CYS A 60 7.683 37.028 -6.267 1.00 43.14 H new ATOM 0 HB2 CYS A 60 5.501 36.607 -7.243 1.00 21.51 H new ATOM 0 HB3 CYS A 60 6.051 37.181 -8.805 1.00 21.51 H new ATOM 0 HG CYS A 60 6.315 34.130 -7.676 1.00 75.03 H new