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= -0.419 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.449 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.235 K(o=0.042,f=-1.6!) USER MOD Set 1.4: A 60 CYS SG : rot 120:sc= 0.247 USER MOD Set 2.1: A 23 THR OG1 : rot -105:sc= 0.694 USER MOD Set 2.2: A 31 GLN : amide:sc= 0.697 K(o=1.4,f=-1.9) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.0439 USER MOD Set 3.2: A 24 CYS SG : rot -54:sc= -0.982 USER MOD Set 3.3: A 29 HIS :FLIP no HE2:sc= -1.58 F(o=-4.1,f=-2.9) USER MOD Set 3.4: A 34 CYS SG : rot 104:sc= -0.336 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 K(o=0,f=-1) USER MOD Single : A 36 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0207) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.175 X(o=-0.17,f=-0.045) USER MOD Single : A 51 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.073) 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=-0.013) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.14 K(o=-0.14,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 10.249 1.706 -2.752 1.00 63.51 N ATOM 33 CA ALA A 17 10.412 2.356 -4.046 1.00 25.23 C ATOM 34 C ALA A 17 11.188 3.662 -3.910 1.00 30.00 C ATOM 35 O ALA A 17 11.176 4.499 -4.813 1.00 51.41 O ATOM 36 CB ALA A 17 9.053 2.612 -4.681 1.00 55.41 C ATOM 0 HA ALA A 17 10.984 1.689 -4.691 1.00 25.23 H new ATOM 0 HB1 ALA A 17 9.189 3.098 -5.647 1.00 55.41 H new ATOM 0 HB2 ALA A 17 8.533 1.665 -4.821 1.00 55.41 H new ATOM 0 HB3 ALA A 17 8.463 3.257 -4.030 1.00 55.41 H new ATOM 42 N ARG A 18 11.861 3.830 -2.777 1.00 42.12 N ATOM 43 CA ARG A 18 12.641 5.035 -2.523 1.00 44.25 C ATOM 44 C ARG A 18 13.662 5.266 -3.634 1.00 0.10 C ATOM 45 O ARG A 18 14.415 4.362 -3.996 1.00 44.31 O ATOM 46 CB ARG A 18 13.354 4.932 -1.174 1.00 25.12 C ATOM 47 CG ARG A 18 13.791 6.275 -0.611 1.00 24.25 C ATOM 48 CD ARG A 18 15.049 6.784 -1.297 1.00 21.44 C ATOM 49 NE ARG A 18 16.105 7.099 -0.339 1.00 25.00 N ATOM 50 CZ ARG A 18 17.369 7.318 -0.684 1.00 22.44 C ATOM 51 NH1 ARG A 18 17.732 7.256 -1.957 1.00 5.04 N ATOM 52 NH2 ARG A 18 18.273 7.600 0.247 1.00 74.24 N ATOM 0 H ARG A 18 11.882 3.147 -2.020 1.00 42.12 H new ATOM 0 HA ARG A 18 11.956 5.883 -2.500 1.00 44.25 H new ATOM 0 HB2 ARG A 18 12.691 4.446 -0.458 1.00 25.12 H new ATOM 0 HB3 ARG A 18 14.229 4.291 -1.283 1.00 25.12 H new ATOM 0 HG2 ARG A 18 12.988 7.002 -0.736 1.00 24.25 H new ATOM 0 HG3 ARG A 18 13.972 6.180 0.460 1.00 24.25 H new ATOM 0 HD2 ARG A 18 15.409 6.032 -1.999 1.00 21.44 H new ATOM 0 HD3 ARG A 18 14.810 7.674 -1.879 1.00 21.44 H new ATOM 0 HE ARG A 18 15.859 7.154 0.649 1.00 25.00 H new ATOM 0 HH11 ARG A 18 17.040 7.040 -2.675 1.00 5.04 H new ATOM 0 HH12 ARG A 18 18.703 7.425 -2.219 1.00 5.04 H new ATOM 0 HH21 ARG A 18 17.997 7.649 1.228 1.00 74.24 H new ATOM 0 HH22 ARG A 18 19.243 7.768 -0.019 1.00 74.24 H new ATOM 66 N GLY A 19 13.681 6.482 -4.171 1.00 31.21 N ATOM 67 CA GLY A 19 14.611 6.809 -5.235 1.00 41.04 C ATOM 68 C GLY A 19 13.979 6.712 -6.609 1.00 55.00 C ATOM 69 O GLY A 19 14.447 7.337 -7.561 1.00 13.43 O ATOM 0 H GLY A 19 13.068 7.247 -3.888 1.00 31.21 H new ATOM 0 HA2 GLY A 19 14.990 7.820 -5.084 1.00 41.04 H new ATOM 0 HA3 GLY A 19 15.467 6.136 -5.184 1.00 41.04 H new ATOM 73 N LEU A 20 12.914 5.926 -6.714 1.00 34.51 N ATOM 74 CA LEU A 20 12.217 5.747 -7.983 1.00 30.23 C ATOM 75 C LEU A 20 10.948 6.592 -8.030 1.00 34.42 C ATOM 76 O LEU A 20 10.056 6.386 -7.207 1.00 54.43 O ATOM 77 CB LEU A 20 11.870 4.273 -8.194 1.00 34.40 C ATOM 78 CG LEU A 20 12.841 3.472 -9.063 1.00 31.41 C ATOM 79 CD1 LEU A 20 13.201 2.158 -8.388 1.00 41.14 C ATOM 80 CD2 LEU A 20 12.242 3.220 -10.438 1.00 1.24 C ATOM 0 H LEU A 20 12.514 5.402 -5.936 1.00 34.51 H new ATOM 0 HA LEU A 20 12.880 6.075 -8.783 1.00 30.23 H new ATOM 0 HB2 LEU A 20 11.806 3.792 -7.218 1.00 34.40 H new ATOM 0 HB3 LEU A 20 10.879 4.215 -8.643 1.00 34.40 H new ATOM 0 HG LEU A 20 13.753 4.055 -9.187 1.00 31.41 H new ATOM 0 HD11 LEU A 20 13.893 1.601 -9.021 1.00 41.14 H new ATOM 0 HD12 LEU A 20 13.672 2.360 -7.426 1.00 41.14 H new ATOM 0 HD13 LEU A 20 12.297 1.569 -8.233 1.00 41.14 H new ATOM 0 HD21 LEU A 20 12.947 2.649 -11.043 1.00 1.24 H new ATOM 0 HD22 LEU A 20 11.314 2.657 -10.333 1.00 1.24 H new ATOM 0 HD23 LEU A 20 12.035 4.173 -10.925 1.00 1.24 H new ATOM 92 N CYS A 21 10.892 7.512 -8.981 1.00 10.12 N ATOM 93 CA CYS A 21 9.731 8.373 -9.124 1.00 21.23 C ATOM 94 C CYS A 21 8.546 7.514 -9.567 1.00 55.14 C ATOM 95 O CYS A 21 8.696 6.495 -10.242 1.00 34.30 O ATOM 96 CB CYS A 21 9.996 9.525 -10.096 1.00 62.22 C ATOM 97 SG CYS A 21 8.614 10.724 -10.036 1.00 12.32 S ATOM 0 H CYS A 21 11.633 7.680 -9.661 1.00 10.12 H new ATOM 0 HA CYS A 21 9.502 8.839 -8.166 1.00 21.23 H new ATOM 0 HB2 CYS A 21 10.931 10.022 -9.838 1.00 62.22 H new ATOM 0 HB3 CYS A 21 10.110 9.139 -11.109 1.00 62.22 H new ATOM 0 HG CYS A 21 8.224 10.875 -8.805 1.00 12.32 H new ATOM 102 N TYR A 22 7.356 7.948 -9.170 1.00 4.45 N ATOM 103 CA TYR A 22 6.129 7.238 -9.510 1.00 25.43 C ATOM 104 C TYR A 22 5.237 8.089 -10.409 1.00 24.34 C ATOM 105 O TYR A 22 4.408 7.568 -11.155 1.00 41.21 O ATOM 106 CB TYR A 22 5.370 6.850 -8.239 1.00 41.42 C ATOM 107 CG TYR A 22 3.880 6.710 -8.444 1.00 31.45 C ATOM 108 CD1 TYR A 22 3.360 5.700 -9.245 1.00 61.51 C ATOM 109 CD2 TYR A 22 2.989 7.587 -7.836 1.00 14.43 C ATOM 110 CE1 TYR A 22 1.998 5.568 -9.435 1.00 60.13 C ATOM 111 CE2 TYR A 22 1.625 7.461 -8.020 1.00 4.34 C ATOM 112 CZ TYR A 22 1.135 6.451 -8.821 1.00 64.35 C ATOM 113 OH TYR A 22 -0.223 6.323 -9.006 1.00 52.52 O ATOM 0 H TYR A 22 7.214 8.790 -8.611 1.00 4.45 H new ATOM 0 HA TYR A 22 6.402 6.333 -10.053 1.00 25.43 H new ATOM 0 HB2 TYR A 22 5.767 5.907 -7.862 1.00 41.42 H new ATOM 0 HB3 TYR A 22 5.554 7.602 -7.472 1.00 41.42 H new ATOM 0 HD1 TYR A 22 4.033 5.006 -9.727 1.00 61.51 H new ATOM 0 HD2 TYR A 22 3.369 8.380 -7.209 1.00 14.43 H new ATOM 0 HE1 TYR A 22 1.611 4.777 -10.061 1.00 60.13 H new ATOM 0 HE2 TYR A 22 0.946 8.150 -7.539 1.00 4.34 H new ATOM 0 HH TYR A 22 -0.689 7.023 -8.503 1.00 52.52 H new ATOM 123 N THR A 23 5.414 9.405 -10.331 1.00 12.14 N ATOM 124 CA THR A 23 4.627 10.330 -11.136 1.00 32.43 C ATOM 125 C THR A 23 4.927 10.161 -12.621 1.00 64.34 C ATOM 126 O THR A 23 3.996 10.144 -13.425 1.00 5.31 O ATOM 127 CB THR A 23 4.894 11.792 -10.733 1.00 25.22 C ATOM 128 OG1 THR A 23 4.815 11.931 -9.309 1.00 34.04 O ATOM 129 CG2 THR A 23 3.893 12.728 -11.394 1.00 52.21 C ATOM 0 H THR A 23 6.095 9.853 -9.718 1.00 12.14 H new ATOM 0 HA THR A 23 3.579 10.095 -10.952 1.00 32.43 H new ATOM 0 HB THR A 23 5.896 12.060 -11.069 1.00 25.22 H new ATOM 0 HG1 THR A 23 3.974 12.373 -9.070 1.00 34.04 H new ATOM 0 HG21 THR A 23 4.102 13.755 -11.094 1.00 52.21 H new ATOM 0 HG22 THR A 23 3.976 12.643 -12.478 1.00 52.21 H new ATOM 0 HG23 THR A 23 2.883 12.458 -11.085 1.00 52.21 H new ATOM 137 N CYS A 24 6.205 10.039 -12.949 1.00 11.03 N ATOM 138 CA CYS A 24 6.609 9.873 -14.335 1.00 35.52 C ATOM 139 C CYS A 24 7.161 8.456 -14.507 1.00 72.42 C ATOM 140 O CYS A 24 6.950 7.792 -15.521 1.00 61.43 O ATOM 141 CB CYS A 24 7.623 10.936 -14.760 1.00 75.14 C ATOM 142 SG CYS A 24 9.185 10.716 -13.833 1.00 5.21 S ATOM 0 H CYS A 24 6.974 10.052 -12.279 1.00 11.03 H new ATOM 0 HA CYS A 24 5.746 10.008 -14.987 1.00 35.52 H new ATOM 0 HB2 CYS A 24 7.812 10.862 -15.831 1.00 75.14 H new ATOM 0 HB3 CYS A 24 7.218 11.931 -14.576 1.00 75.14 H new ATOM 0 HG CYS A 24 8.935 10.706 -12.557 1.00 5.21 H new ATOM 147 N GLY A 25 7.879 8.004 -13.483 1.00 3.14 N ATOM 148 CA GLY A 25 8.462 6.675 -13.514 1.00 22.12 C ATOM 149 C GLY A 25 9.946 6.700 -13.823 1.00 2.04 C ATOM 150 O GLY A 25 10.463 5.806 -14.492 1.00 11.24 O ATOM 0 H GLY A 25 8.067 8.535 -12.632 1.00 3.14 H new ATOM 0 HA2 GLY A 25 8.303 6.189 -12.551 1.00 22.12 H new ATOM 0 HA3 GLY A 25 7.948 6.073 -14.264 1.00 22.12 H new ATOM 154 N SER A 26 10.632 7.729 -13.336 1.00 41.11 N ATOM 155 CA SER A 26 12.065 7.870 -13.568 1.00 62.12 C ATOM 156 C SER A 26 12.862 7.392 -12.357 1.00 13.14 C ATOM 157 O SER A 26 12.749 7.929 -11.256 1.00 24.14 O ATOM 158 CB SER A 26 12.412 9.328 -13.877 1.00 42.12 C ATOM 159 OG SER A 26 13.669 9.427 -14.524 1.00 33.41 O ATOM 0 H SER A 26 10.219 8.477 -12.779 1.00 41.11 H new ATOM 0 HA SER A 26 12.332 7.250 -14.424 1.00 62.12 H new ATOM 0 HB2 SER A 26 11.638 9.763 -14.510 1.00 42.12 H new ATOM 0 HB3 SER A 26 12.429 9.905 -12.952 1.00 42.12 H new ATOM 0 HG SER A 26 13.867 10.368 -14.712 1.00 33.41 H new ATOM 165 N PRO A 27 13.687 6.355 -12.566 1.00 1.23 N ATOM 166 CA PRO A 27 14.519 5.780 -11.505 1.00 3.10 C ATOM 167 C PRO A 27 15.644 6.718 -11.079 1.00 64.41 C ATOM 168 O PRO A 27 16.741 6.679 -11.634 1.00 74.04 O ATOM 169 CB PRO A 27 15.091 4.516 -12.149 1.00 43.23 C ATOM 170 CG PRO A 27 15.074 4.794 -13.612 1.00 30.24 C ATOM 171 CD PRO A 27 13.872 5.665 -13.853 1.00 32.24 C ATOM 0 HA PRO A 27 13.948 5.590 -10.596 1.00 3.10 H new ATOM 0 HB2 PRO A 27 16.103 4.315 -11.796 1.00 43.23 H new ATOM 0 HB3 PRO A 27 14.489 3.641 -11.906 1.00 43.23 H new ATOM 0 HG2 PRO A 27 15.989 5.297 -13.925 1.00 30.24 H new ATOM 0 HG3 PRO A 27 15.007 3.869 -14.184 1.00 30.24 H new ATOM 0 HD2 PRO A 27 14.044 6.370 -14.666 1.00 32.24 H new ATOM 0 HD3 PRO A 27 12.996 5.075 -14.122 1.00 32.24 H new ATOM 179 N GLY A 28 15.365 7.560 -10.089 1.00 0.24 N ATOM 180 CA GLY A 28 16.363 8.495 -9.605 1.00 3.52 C ATOM 181 C GLY A 28 15.780 9.534 -8.670 1.00 63.22 C ATOM 182 O GLY A 28 16.142 9.595 -7.494 1.00 64.30 O ATOM 0 H GLY A 28 14.464 7.611 -9.613 1.00 0.24 H new ATOM 0 HA2 GLY A 28 17.150 7.946 -9.087 1.00 3.52 H new ATOM 0 HA3 GLY A 28 16.829 8.996 -10.454 1.00 3.52 H new ATOM 186 N HIS A 29 14.875 10.357 -9.190 1.00 41.31 N ATOM 187 CA HIS A 29 14.241 11.400 -8.393 1.00 24.13 C ATOM 188 C HIS A 29 12.884 10.936 -7.872 1.00 3.02 C ATOM 189 O HIS A 29 12.506 9.778 -8.041 1.00 13.31 O ATOM 190 CB HIS A 29 14.074 12.675 -9.221 1.00 52.30 C ATOM 191 CG HIS A 29 13.071 12.543 -10.326 1.00 42.30 C ATOM 192 ND1 HIS A 29 11.721 12.449 -10.289 1.00 41.11 N flip ATOM 193 CD2 HIS A 29 13.421 12.495 -11.658 1.00 13.42 C flip ATOM 194 CE1 HIS A 29 11.284 12.347 -11.587 1.00 52.32 C flip ATOM 195 NE2 HIS A 29 12.330 12.378 -12.394 1.00 42.13 N flip ATOM 0 H HIS A 29 14.564 10.321 -10.161 1.00 41.31 H new ATOM 0 HA HIS A 29 14.885 11.612 -7.540 1.00 24.13 H new ATOM 0 HB2 HIS A 29 13.772 13.489 -8.562 1.00 52.30 H new ATOM 0 HB3 HIS A 29 15.038 12.951 -9.647 1.00 52.30 H new ATOM 0 HD1 HIS A 29 11.137 12.453 -9.453 1.00 41.11 H new ATOM 0 HD2 HIS A 29 14.430 12.545 -12.041 1.00 13.42 H new ATOM 0 HE1 HIS A 29 10.254 12.256 -11.898 1.00 52.32 H new ATOM 203 N TYR A 30 12.157 11.849 -7.236 1.00 50.12 N ATOM 204 CA TYR A 30 10.845 11.532 -6.686 1.00 34.15 C ATOM 205 C TYR A 30 9.814 12.577 -7.103 1.00 22.24 C ATOM 206 O TYR A 30 10.147 13.570 -7.751 1.00 73.15 O ATOM 207 CB TYR A 30 10.913 11.447 -5.160 1.00 13.33 C ATOM 208 CG TYR A 30 10.414 10.133 -4.605 1.00 50.24 C ATOM 209 CD1 TYR A 30 11.107 8.950 -4.837 1.00 33.12 C ATOM 210 CD2 TYR A 30 9.251 10.072 -3.848 1.00 42.22 C ATOM 211 CE1 TYR A 30 10.655 7.747 -4.332 1.00 34.52 C ATOM 212 CE2 TYR A 30 8.793 8.874 -3.337 1.00 75.14 C ATOM 213 CZ TYR A 30 9.497 7.713 -3.582 1.00 45.03 C ATOM 214 OH TYR A 30 9.044 6.517 -3.076 1.00 31.33 O ATOM 0 H TYR A 30 12.454 12.814 -7.089 1.00 50.12 H new ATOM 0 HA TYR A 30 10.538 10.564 -7.082 1.00 34.15 H new ATOM 0 HB2 TYR A 30 11.944 11.598 -4.842 1.00 13.33 H new ATOM 0 HB3 TYR A 30 10.325 12.259 -4.733 1.00 13.33 H new ATOM 0 HD1 TYR A 30 12.014 8.973 -5.422 1.00 33.12 H new ATOM 0 HD2 TYR A 30 8.695 10.978 -3.656 1.00 42.22 H new ATOM 0 HE1 TYR A 30 11.205 6.837 -4.523 1.00 34.52 H new ATOM 0 HE2 TYR A 30 7.888 8.846 -2.748 1.00 75.14 H new ATOM 0 HH TYR A 30 8.218 6.667 -2.571 1.00 31.33 H new ATOM 224 N GLN A 31 8.561 12.347 -6.724 1.00 34.12 N ATOM 225 CA GLN A 31 7.480 13.267 -7.058 1.00 41.41 C ATOM 226 C GLN A 31 7.839 14.695 -6.660 1.00 43.54 C ATOM 227 O GLN A 31 7.596 15.639 -7.411 1.00 41.33 O ATOM 228 CB GLN A 31 6.186 12.842 -6.363 1.00 42.31 C ATOM 229 CG GLN A 31 5.067 13.864 -6.483 1.00 32.31 C ATOM 230 CD GLN A 31 3.737 13.234 -6.849 1.00 42.44 C ATOM 231 OE1 GLN A 31 3.182 13.503 -7.914 1.00 0.03 O ATOM 232 NE2 GLN A 31 3.220 12.388 -5.966 1.00 54.13 N ATOM 0 H GLN A 31 8.269 11.531 -6.185 1.00 34.12 H new ATOM 0 HA GLN A 31 7.331 13.236 -8.137 1.00 41.41 H new ATOM 0 HB2 GLN A 31 5.850 11.896 -6.787 1.00 42.31 H new ATOM 0 HB3 GLN A 31 6.392 12.663 -5.308 1.00 42.31 H new ATOM 0 HG2 GLN A 31 4.964 14.397 -5.538 1.00 32.31 H new ATOM 0 HG3 GLN A 31 5.335 14.603 -7.238 1.00 32.31 H new ATOM 0 HE21 GLN A 31 3.715 12.194 -5.095 1.00 54.13 H new ATOM 0 HE22 GLN A 31 2.328 11.932 -6.158 1.00 54.13 H new ATOM 241 N ALA A 32 8.420 14.846 -5.474 1.00 55.54 N ATOM 242 CA ALA A 32 8.814 16.157 -4.977 1.00 2.45 C ATOM 243 C ALA A 32 9.798 16.831 -5.928 1.00 25.24 C ATOM 244 O ALA A 32 9.899 18.057 -5.963 1.00 42.43 O ATOM 245 CB ALA A 32 9.420 16.035 -3.587 1.00 65.14 C ATOM 0 H ALA A 32 8.628 14.075 -4.840 1.00 55.54 H new ATOM 0 HA ALA A 32 7.921 16.779 -4.918 1.00 2.45 H new ATOM 0 HB1 ALA A 32 9.710 17.023 -3.228 1.00 65.14 H new ATOM 0 HB2 ALA A 32 8.686 15.603 -2.907 1.00 65.14 H new ATOM 0 HB3 ALA A 32 10.299 15.392 -3.628 1.00 65.14 H new ATOM 251 N GLN A 33 10.521 16.022 -6.695 1.00 13.21 N ATOM 252 CA GLN A 33 11.498 16.542 -7.645 1.00 71.04 C ATOM 253 C GLN A 33 11.175 16.084 -9.064 1.00 22.02 C ATOM 254 O GLN A 33 12.083 15.996 -9.889 1.00 52.33 O ATOM 255 CB GLN A 33 12.907 16.089 -7.258 1.00 31.01 C ATOM 256 CG GLN A 33 13.929 17.214 -7.259 1.00 40.01 C ATOM 257 CD GLN A 33 15.355 16.706 -7.173 1.00 65.13 C ATOM 258 OE1 GLN A 33 15.592 15.506 -7.040 1.00 64.04 O ATOM 259 NE2 GLN A 33 16.314 17.622 -7.247 1.00 42.05 N ATOM 0 H GLN A 33 10.449 15.005 -6.678 1.00 13.21 H new ATOM 0 HA GLN A 33 11.453 17.631 -7.616 1.00 71.04 H new ATOM 0 HB2 GLN A 33 12.875 15.639 -6.266 1.00 31.01 H new ATOM 0 HB3 GLN A 33 13.233 15.312 -7.950 1.00 31.01 H new ATOM 0 HG2 GLN A 33 13.812 17.805 -8.167 1.00 40.01 H new ATOM 0 HG3 GLN A 33 13.733 17.879 -6.418 1.00 40.01 H new ATOM 0 HE21 GLN A 33 16.071 18.607 -7.357 1.00 42.05 H new ATOM 0 HE22 GLN A 33 17.293 17.341 -7.194 1.00 42.05 H new ATOM 268 N CYS A 34 9.905 15.805 -9.314 1.00 20.44 N ATOM 269 CA CYS A 34 9.481 15.360 -10.630 1.00 35.40 C ATOM 270 C CYS A 34 9.324 16.589 -11.526 1.00 24.41 C ATOM 271 O CYS A 34 8.596 17.539 -11.234 1.00 73.24 O ATOM 272 CB CYS A 34 8.192 14.535 -10.561 1.00 44.54 C ATOM 273 SG CYS A 34 7.872 13.741 -12.177 1.00 14.25 S ATOM 0 H CYS A 34 9.155 15.879 -8.627 1.00 20.44 H new ATOM 0 HA CYS A 34 10.236 14.698 -11.053 1.00 35.40 H new ATOM 0 HB2 CYS A 34 8.277 13.776 -9.784 1.00 44.54 H new ATOM 0 HB3 CYS A 34 7.354 15.176 -10.289 1.00 44.54 H new ATOM 0 HG CYS A 34 8.186 12.481 -12.111 1.00 14.25 H new ATOM 278 N PRO A 35 10.040 16.560 -12.660 1.00 24.30 N ATOM 279 CA PRO A 35 10.015 17.649 -13.639 1.00 2.35 C ATOM 280 C PRO A 35 8.680 17.742 -14.370 1.00 3.32 C ATOM 281 O PRO A 35 8.404 18.725 -15.059 1.00 51.04 O ATOM 282 CB PRO A 35 11.134 17.275 -14.615 1.00 21.45 C ATOM 283 CG PRO A 35 11.255 15.794 -14.501 1.00 3.54 C ATOM 284 CD PRO A 35 10.929 15.461 -13.072 1.00 63.32 C ATOM 0 HA PRO A 35 10.149 18.623 -13.168 1.00 2.35 H new ATOM 0 HB2 PRO A 35 10.888 17.575 -15.634 1.00 21.45 H new ATOM 0 HB3 PRO A 35 12.069 17.770 -14.354 1.00 21.45 H new ATOM 0 HG2 PRO A 35 10.570 15.293 -15.185 1.00 3.54 H new ATOM 0 HG3 PRO A 35 12.261 15.464 -14.759 1.00 3.54 H new ATOM 0 HD2 PRO A 35 10.436 14.492 -12.987 1.00 63.32 H new ATOM 0 HD3 PRO A 35 11.826 15.417 -12.455 1.00 63.32 H new ATOM 292 N LYS A 36 7.854 16.713 -14.216 1.00 10.01 N ATOM 293 CA LYS A 36 6.546 16.678 -14.860 1.00 23.30 C ATOM 294 C LYS A 36 5.452 17.120 -13.893 1.00 51.24 C ATOM 295 O LYS A 36 4.274 17.159 -14.248 1.00 0.31 O ATOM 296 CB LYS A 36 6.246 15.268 -15.375 1.00 41.10 C ATOM 297 CG LYS A 36 5.254 15.240 -16.525 1.00 64.33 C ATOM 298 CD LYS A 36 5.446 14.010 -17.396 1.00 13.32 C ATOM 299 CE LYS A 36 5.042 14.279 -18.838 1.00 24.01 C ATOM 300 NZ LYS A 36 6.068 15.081 -19.561 1.00 41.14 N ATOM 0 H LYS A 36 8.067 15.891 -13.650 1.00 10.01 H new ATOM 0 HA LYS A 36 6.564 17.370 -15.702 1.00 23.30 H new ATOM 0 HB2 LYS A 36 7.177 14.802 -15.698 1.00 41.10 H new ATOM 0 HB3 LYS A 36 5.856 14.666 -14.555 1.00 41.10 H new ATOM 0 HG2 LYS A 36 4.238 15.253 -16.131 1.00 64.33 H new ATOM 0 HG3 LYS A 36 5.372 16.138 -17.131 1.00 64.33 H new ATOM 0 HD2 LYS A 36 6.490 13.698 -17.362 1.00 13.32 H new ATOM 0 HD3 LYS A 36 4.854 13.186 -16.999 1.00 13.32 H new ATOM 0 HE2 LYS A 36 4.891 13.332 -19.355 1.00 24.01 H new ATOM 0 HE3 LYS A 36 4.089 14.808 -18.856 1.00 24.01 H new ATOM 0 HZ1 LYS A 36 5.607 15.646 -20.302 1.00 41.14 H new ATOM 0 HZ2 LYS A 36 6.549 15.715 -18.891 1.00 41.14 H new ATOM 0 HZ3 LYS A 36 6.765 14.443 -19.995 1.00 41.14 H new ATOM 314 N LYS A 37 5.850 17.453 -12.670 1.00 21.14 N ATOM 315 CA LYS A 37 4.904 17.896 -11.651 1.00 14.41 C ATOM 316 C LYS A 37 4.032 19.033 -12.177 1.00 62.41 C ATOM 317 O LYS A 37 4.527 20.121 -12.475 1.00 73.42 O ATOM 318 CB LYS A 37 5.651 18.350 -10.395 1.00 11.45 C ATOM 319 CG LYS A 37 5.809 17.256 -9.354 1.00 45.54 C ATOM 320 CD LYS A 37 5.182 17.654 -8.028 1.00 20.20 C ATOM 321 CE LYS A 37 3.667 17.523 -8.067 1.00 64.14 C ATOM 322 NZ LYS A 37 3.008 18.410 -7.069 1.00 14.04 N ATOM 0 H LYS A 37 6.821 17.425 -12.360 1.00 21.14 H new ATOM 0 HA LYS A 37 4.259 17.054 -11.398 1.00 14.41 H new ATOM 0 HB2 LYS A 37 6.638 18.714 -10.681 1.00 11.45 H new ATOM 0 HB3 LYS A 37 5.119 19.190 -9.949 1.00 11.45 H new ATOM 0 HG2 LYS A 37 5.345 16.338 -9.716 1.00 45.54 H new ATOM 0 HG3 LYS A 37 6.868 17.042 -9.207 1.00 45.54 H new ATOM 0 HD2 LYS A 37 5.582 17.026 -7.232 1.00 20.20 H new ATOM 0 HD3 LYS A 37 5.453 18.682 -7.790 1.00 20.20 H new ATOM 0 HE2 LYS A 37 3.307 17.769 -9.066 1.00 64.14 H new ATOM 0 HE3 LYS A 37 3.387 16.488 -7.874 1.00 64.14 H new ATOM 0 HZ1 LYS A 37 1.976 18.292 -7.127 1.00 14.04 H new ATOM 0 HZ2 LYS A 37 3.332 18.158 -6.113 1.00 14.04 H new ATOM 0 HZ3 LYS A 37 3.254 19.400 -7.269 1.00 14.04 H new ATOM 464 N ARG A 46 -4.193 22.368 2.567 1.00 51.42 N ATOM 465 CA ARG A 46 -3.036 22.922 1.872 1.00 13.13 C ATOM 466 C ARG A 46 -3.411 24.200 1.127 1.00 2.30 C ATOM 467 O ARG A 46 -4.598 24.493 0.992 1.00 72.12 O ATOM 468 CB ARG A 46 -2.465 21.897 0.892 1.00 55.51 C ATOM 469 CG ARG A 46 -1.021 22.167 0.500 1.00 2.05 C ATOM 470 CD ARG A 46 -0.404 20.975 -0.215 1.00 62.22 C ATOM 471 NE ARG A 46 -1.076 20.689 -1.480 1.00 44.01 N ATOM 472 CZ ARG A 46 -1.020 19.510 -2.090 1.00 14.44 C ATOM 473 NH1 ARG A 46 -0.330 18.513 -1.554 1.00 5.41 N ATOM 474 NH2 ARG A 46 -1.658 19.327 -3.239 1.00 14.05 N ATOM 0 HA ARG A 46 -2.278 23.165 2.616 1.00 13.13 H new ATOM 0 HB2 ARG A 46 -2.532 20.904 1.338 1.00 55.51 H new ATOM 0 HB3 ARG A 46 -3.081 21.885 -0.007 1.00 55.51 H new ATOM 0 HG2 ARG A 46 -0.977 23.043 -0.147 1.00 2.05 H new ATOM 0 HG3 ARG A 46 -0.438 22.399 1.392 1.00 2.05 H new ATOM 0 HD2 ARG A 46 0.652 21.171 -0.401 1.00 62.22 H new ATOM 0 HD3 ARG A 46 -0.457 20.098 0.430 1.00 62.22 H new ATOM 0 HE ARG A 46 -1.617 21.434 -1.918 1.00 44.01 H new ATOM 0 HH11 ARG A 46 0.160 18.649 -0.670 1.00 5.41 H new ATOM 0 HH12 ARG A 46 -0.290 17.609 -2.025 1.00 5.41 H new ATOM 0 HH21 ARG A 46 -2.191 20.091 -3.654 1.00 14.05 H new ATOM 0 HH22 ARG A 46 -1.615 18.422 -3.708 1.00 14.05 H new ATOM 488 N CYS A 47 -2.402 24.925 0.667 1.00 10.34 N ATOM 489 CA CYS A 47 -2.639 26.163 -0.058 1.00 60.23 C ATOM 490 C CYS A 47 -2.062 26.012 -1.467 1.00 62.20 C ATOM 491 O CYS A 47 -0.864 25.810 -1.662 1.00 12.22 O ATOM 492 CB CYS A 47 -2.047 27.368 0.675 1.00 4.03 C ATOM 493 SG CYS A 47 -2.440 28.907 -0.235 1.00 25.41 S ATOM 0 H CYS A 47 -1.419 24.679 0.782 1.00 10.34 H new ATOM 0 HA CYS A 47 -3.711 26.351 -0.124 1.00 60.23 H new ATOM 0 HB2 CYS A 47 -2.448 27.422 1.687 1.00 4.03 H new ATOM 0 HB3 CYS A 47 -0.967 27.255 0.765 1.00 4.03 H new ATOM 0 HG CYS A 47 -3.302 28.648 -1.173 1.00 25.41 H new ATOM 498 N GLN A 48 -2.950 26.116 -2.450 1.00 14.33 N ATOM 499 CA GLN A 48 -2.557 25.995 -3.850 1.00 60.43 C ATOM 500 C GLN A 48 -2.304 27.367 -4.464 1.00 42.40 C ATOM 501 O GLN A 48 -2.530 27.575 -5.657 1.00 2.42 O ATOM 502 CB GLN A 48 -3.638 25.258 -4.643 1.00 43.43 C ATOM 503 CG GLN A 48 -3.100 24.109 -5.480 1.00 31.54 C ATOM 504 CD GLN A 48 -2.612 22.949 -4.634 1.00 54.22 C ATOM 505 OE1 GLN A 48 -1.444 22.567 -4.700 1.00 64.31 O ATOM 506 NE2 GLN A 48 -3.507 22.381 -3.834 1.00 12.30 N ATOM 0 H GLN A 48 -3.945 26.284 -2.304 1.00 14.33 H new ATOM 0 HA GLN A 48 -1.631 25.422 -3.894 1.00 60.43 H new ATOM 0 HB2 GLN A 48 -4.386 24.873 -3.950 1.00 43.43 H new ATOM 0 HB3 GLN A 48 -4.144 25.967 -5.297 1.00 43.43 H new ATOM 0 HG2 GLN A 48 -3.882 23.759 -6.154 1.00 31.54 H new ATOM 0 HG3 GLN A 48 -2.281 24.470 -6.102 1.00 31.54 H new ATOM 0 HE21 GLN A 48 -4.465 22.730 -3.811 1.00 12.30 H new ATOM 0 HE22 GLN A 48 -3.236 21.595 -3.242 1.00 12.30 H new ATOM 515 N LEU A 49 -1.835 28.301 -3.644 1.00 74.25 N ATOM 516 CA LEU A 49 -1.552 29.654 -4.107 1.00 64.21 C ATOM 517 C LEU A 49 -0.153 30.092 -3.685 1.00 40.00 C ATOM 518 O LEU A 49 0.505 30.810 -4.437 1.00 42.03 O ATOM 519 CB LEU A 49 -2.591 30.631 -3.556 1.00 31.22 C ATOM 520 CG LEU A 49 -3.333 31.477 -4.592 1.00 25.42 C ATOM 521 CD1 LEU A 49 -4.761 31.743 -4.140 1.00 24.41 C ATOM 522 CD2 LEU A 49 -2.598 32.786 -4.837 1.00 50.54 C ATOM 0 H LEU A 49 -1.643 28.145 -2.654 1.00 74.25 H new ATOM 0 HA LEU A 49 -1.601 29.656 -5.196 1.00 64.21 H new ATOM 0 HB2 LEU A 49 -3.326 30.064 -2.985 1.00 31.22 H new ATOM 0 HB3 LEU A 49 -2.094 31.303 -2.857 1.00 31.22 H new ATOM 0 HG LEU A 49 -3.367 30.921 -5.529 1.00 25.42 H new ATOM 0 HD11 LEU A 49 -5.273 32.346 -4.889 1.00 24.41 H new ATOM 0 HD12 LEU A 49 -5.286 30.796 -4.016 1.00 24.41 H new ATOM 0 HD13 LEU A 49 -4.748 32.278 -3.190 1.00 24.41 H new ATOM 0 HD21 LEU A 49 -3.140 33.375 -5.577 1.00 50.54 H new ATOM 0 HD22 LEU A 49 -2.532 33.346 -3.904 1.00 50.54 H new ATOM 0 HD23 LEU A 49 -1.594 32.576 -5.206 1.00 50.54 H new ATOM 534 N CYS A 50 0.268 29.653 -2.507 1.00 2.53 N ATOM 535 CA CYS A 50 1.585 30.005 -2.004 1.00 11.53 C ATOM 536 C CYS A 50 2.269 28.728 -1.514 1.00 34.03 C ATOM 537 O CYS A 50 3.271 28.757 -0.801 1.00 14.42 O ATOM 538 CB CYS A 50 1.505 31.068 -0.907 1.00 4.10 C ATOM 539 SG CYS A 50 1.029 30.292 0.681 1.00 4.01 S ATOM 0 H CYS A 50 -0.280 29.057 -1.887 1.00 2.53 H new ATOM 0 HA CYS A 50 2.177 30.448 -2.805 1.00 11.53 H new ATOM 0 HB2 CYS A 50 2.468 31.568 -0.803 1.00 4.10 H new ATOM 0 HB3 CYS A 50 0.777 31.832 -1.181 1.00 4.10 H new ATOM 0 HG CYS A 50 -0.150 29.756 0.566 1.00 4.01 H new ATOM 544 N ASN A 51 1.699 27.596 -1.917 1.00 5.23 N ATOM 545 CA ASN A 51 2.232 26.294 -1.533 1.00 43.23 C ATOM 546 C ASN A 51 2.257 26.142 -0.015 1.00 74.22 C ATOM 547 O ASN A 51 2.994 25.318 0.525 1.00 0.22 O ATOM 548 CB ASN A 51 3.642 26.111 -2.098 1.00 40.44 C ATOM 549 CG ASN A 51 3.784 26.681 -3.497 1.00 32.21 C ATOM 550 OD1 ASN A 51 3.348 26.072 -4.474 1.00 53.14 O ATOM 551 ND2 ASN A 51 4.395 27.855 -3.598 1.00 24.22 N ATOM 0 H ASN A 51 0.869 27.555 -2.509 1.00 5.23 H new ATOM 0 HA ASN A 51 1.579 25.525 -1.946 1.00 43.23 H new ATOM 0 HB2 ASN A 51 4.361 26.595 -1.437 1.00 40.44 H new ATOM 0 HB3 ASN A 51 3.889 25.049 -2.115 1.00 40.44 H new ATOM 0 HD21 ASN A 51 4.519 28.288 -4.513 1.00 24.22 H new ATOM 0 HD22 ASN A 51 4.740 28.324 -2.761 1.00 24.22 H new ATOM 558 N GLY A 52 1.445 26.943 0.668 1.00 45.41 N ATOM 559 CA GLY A 52 1.389 26.882 2.116 1.00 60.41 C ATOM 560 C GLY A 52 0.896 25.541 2.621 1.00 74.42 C ATOM 561 O GLY A 52 0.224 24.807 1.897 1.00 71.55 O ATOM 0 H GLY A 52 0.825 27.633 0.244 1.00 45.41 H new ATOM 0 HA2 GLY A 52 2.381 27.078 2.523 1.00 60.41 H new ATOM 0 HA3 GLY A 52 0.732 27.670 2.485 1.00 60.41 H new ATOM 565 N MET A 53 1.230 25.219 3.866 1.00 63.22 N ATOM 566 CA MET A 53 0.817 23.956 4.467 1.00 51.41 C ATOM 567 C MET A 53 0.039 24.196 5.757 1.00 52.25 C ATOM 568 O MET A 53 0.626 24.336 6.829 1.00 33.54 O ATOM 569 CB MET A 53 2.037 23.077 4.749 1.00 40.11 C ATOM 570 CG MET A 53 1.686 21.632 5.062 1.00 54.22 C ATOM 571 SD MET A 53 2.946 20.473 4.494 1.00 34.11 S ATOM 572 CE MET A 53 2.353 20.109 2.843 1.00 31.13 C ATOM 0 H MET A 53 1.786 25.815 4.479 1.00 63.22 H new ATOM 0 HA MET A 53 0.165 23.443 3.761 1.00 51.41 H new ATOM 0 HB2 MET A 53 2.700 23.102 3.884 1.00 40.11 H new ATOM 0 HB3 MET A 53 2.591 23.498 5.588 1.00 40.11 H new ATOM 0 HG2 MET A 53 1.553 21.519 6.138 1.00 54.22 H new ATOM 0 HG3 MET A 53 0.733 21.384 4.595 1.00 54.22 H new ATOM 0 HE1 MET A 53 3.029 19.403 2.361 1.00 31.13 H new ATOM 0 HE2 MET A 53 1.356 19.673 2.902 1.00 31.13 H new ATOM 0 HE3 MET A 53 2.313 21.029 2.260 1.00 31.13 H new ATOM 582 N GLY A 54 -1.285 24.242 5.645 1.00 74.33 N ATOM 583 CA GLY A 54 -2.121 24.465 6.810 1.00 41.31 C ATOM 584 C GLY A 54 -3.392 25.220 6.475 1.00 63.05 C ATOM 585 O GLY A 54 -4.495 24.742 6.742 1.00 53.02 O ATOM 0 H GLY A 54 -1.794 24.129 4.768 1.00 74.33 H new ATOM 0 HA2 GLY A 54 -2.379 23.505 7.257 1.00 41.31 H new ATOM 0 HA3 GLY A 54 -1.557 25.023 7.557 1.00 41.31 H new ATOM 589 N HIS A 55 -3.239 26.404 5.891 1.00 62.13 N ATOM 590 CA HIS A 55 -4.384 27.227 5.522 1.00 1.44 C ATOM 591 C HIS A 55 -4.879 26.873 4.122 1.00 74.33 C ATOM 592 O HIS A 55 -4.412 25.910 3.514 1.00 23.22 O ATOM 593 CB HIS A 55 -4.014 28.710 5.584 1.00 11.21 C ATOM 594 CG HIS A 55 -2.898 29.088 4.660 1.00 73.02 C ATOM 595 ND1 HIS A 55 -1.572 28.830 4.937 1.00 43.12 N ATOM 596 CD2 HIS A 55 -2.916 29.708 3.457 1.00 52.14 C ATOM 597 CE1 HIS A 55 -0.822 29.275 3.944 1.00 20.53 C ATOM 598 NE2 HIS A 55 -1.613 29.812 3.033 1.00 34.42 N ATOM 0 H HIS A 55 -2.333 26.815 5.663 1.00 62.13 H new ATOM 0 HA HIS A 55 -5.186 27.030 6.233 1.00 1.44 H new ATOM 0 HB2 HIS A 55 -4.894 29.306 5.341 1.00 11.21 H new ATOM 0 HB3 HIS A 55 -3.730 28.963 6.606 1.00 11.21 H new ATOM 0 HD1 HIS A 55 -1.224 28.368 5.777 1.00 43.12 H new ATOM 0 HD2 HIS A 55 -3.791 30.056 2.929 1.00 52.14 H new ATOM 0 HE1 HIS A 55 0.255 29.210 3.887 1.00 20.53 H new ATOM 606 N ASN A 56 -5.827 27.656 3.619 1.00 11.32 N ATOM 607 CA ASN A 56 -6.386 27.423 2.292 1.00 33.12 C ATOM 608 C ASN A 56 -6.187 28.643 1.397 1.00 33.44 C ATOM 609 O ASN A 56 -6.073 29.768 1.880 1.00 24.43 O ATOM 610 CB ASN A 56 -7.876 27.090 2.395 1.00 74.05 C ATOM 611 CG ASN A 56 -8.169 25.642 2.049 1.00 40.51 C ATOM 612 OD1 ASN A 56 -7.581 24.724 2.622 1.00 33.01 O ATOM 613 ND2 ASN A 56 -9.082 25.433 1.108 1.00 50.43 N ATOM 0 H ASN A 56 -6.224 28.457 4.110 1.00 11.32 H new ATOM 0 HA ASN A 56 -5.861 26.578 1.847 1.00 33.12 H new ATOM 0 HB2 ASN A 56 -8.223 27.296 3.408 1.00 74.05 H new ATOM 0 HB3 ASN A 56 -8.438 27.742 1.726 1.00 74.05 H new ATOM 0 HD21 ASN A 56 -9.322 24.481 0.833 1.00 50.43 H new ATOM 0 HD22 ASN A 56 -9.544 26.225 0.660 1.00 50.43 H new ATOM 620 N ALA A 57 -6.147 28.409 0.088 1.00 64.34 N ATOM 621 CA ALA A 57 -5.965 29.488 -0.874 1.00 13.23 C ATOM 622 C ALA A 57 -7.027 30.567 -0.697 1.00 40.00 C ATOM 623 O ALA A 57 -6.729 31.760 -0.742 1.00 4.30 O ATOM 624 CB ALA A 57 -5.999 28.939 -2.293 1.00 3.54 C ATOM 0 H ALA A 57 -6.238 27.483 -0.329 1.00 64.34 H new ATOM 0 HA ALA A 57 -4.991 29.942 -0.694 1.00 13.23 H new ATOM 0 HB1 ALA A 57 -5.862 29.755 -3.002 1.00 3.54 H new ATOM 0 HB2 ALA A 57 -5.199 28.210 -2.420 1.00 3.54 H new ATOM 0 HB3 ALA A 57 -6.960 28.458 -2.474 1.00 3.54 H new ATOM 630 N LYS A 58 -8.269 30.141 -0.496 1.00 11.03 N ATOM 631 CA LYS A 58 -9.378 31.070 -0.311 1.00 50.43 C ATOM 632 C LYS A 58 -9.140 31.966 0.901 1.00 14.31 C ATOM 633 O LYS A 58 -9.710 33.052 1.001 1.00 43.25 O ATOM 634 CB LYS A 58 -10.691 30.303 -0.141 1.00 32.13 C ATOM 635 CG LYS A 58 -10.977 29.330 -1.272 1.00 61.24 C ATOM 636 CD LYS A 58 -11.115 30.047 -2.604 1.00 22.32 C ATOM 637 CE LYS A 58 -11.142 29.065 -3.765 1.00 12.54 C ATOM 638 NZ LYS A 58 -12.401 28.270 -3.791 1.00 42.50 N ATOM 0 H LYS A 58 -8.534 29.157 -0.457 1.00 11.03 H new ATOM 0 HA LYS A 58 -9.444 31.699 -1.199 1.00 50.43 H new ATOM 0 HB2 LYS A 58 -10.663 29.755 0.801 1.00 32.13 H new ATOM 0 HB3 LYS A 58 -11.512 31.016 -0.070 1.00 32.13 H new ATOM 0 HG2 LYS A 58 -10.173 28.597 -1.334 1.00 61.24 H new ATOM 0 HG3 LYS A 58 -11.893 28.780 -1.057 1.00 61.24 H new ATOM 0 HD2 LYS A 58 -12.030 30.640 -2.606 1.00 22.32 H new ATOM 0 HD3 LYS A 58 -10.285 30.741 -2.732 1.00 22.32 H new ATOM 0 HE2 LYS A 58 -11.037 29.609 -4.703 1.00 12.54 H new ATOM 0 HE3 LYS A 58 -10.289 28.391 -3.690 1.00 12.54 H new ATOM 0 HZ1 LYS A 58 -12.380 27.613 -4.597 1.00 42.50 H new ATOM 0 HZ2 LYS A 58 -12.489 27.730 -2.906 1.00 42.50 H new ATOM 0 HZ3 LYS A 58 -13.214 28.911 -3.888 1.00 42.50 H new ATOM 652 N GLN A 59 -8.295 31.504 1.816 1.00 42.11 N ATOM 653 CA GLN A 59 -7.982 32.265 3.020 1.00 53.25 C ATOM 654 C GLN A 59 -6.481 32.515 3.130 1.00 23.52 C ATOM 655 O GLN A 59 -5.981 32.688 4.241 1.00 61.13 O ATOM 656 CB GLN A 59 -8.481 31.523 4.261 1.00 44.43 C ATOM 657 CG GLN A 59 -9.025 32.443 5.342 1.00 42.33 C ATOM 658 CD GLN A 59 -8.936 31.832 6.727 1.00 21.23 C ATOM 659 OE1 GLN A 59 -8.035 31.043 7.014 1.00 40.10 O ATOM 660 NE2 GLN A 59 -9.873 32.194 7.595 1.00 2.05 N ATOM 0 H GLN A 59 -7.815 30.607 1.747 1.00 42.11 H new ATOM 0 HA GLN A 59 -8.488 33.228 2.954 1.00 53.25 H new ATOM 0 HB2 GLN A 59 -9.262 30.822 3.966 1.00 44.43 H new ATOM 0 HB3 GLN A 59 -7.663 30.933 4.675 1.00 44.43 H new ATOM 0 HG2 GLN A 59 -8.472 33.382 5.327 1.00 42.33 H new ATOM 0 HG3 GLN A 59 -10.065 32.682 5.121 1.00 42.33 H new ATOM 0 HE21 GLN A 59 -10.601 32.851 7.315 1.00 2.05 H new ATOM 0 HE22 GLN A 59 -9.865 31.815 8.542 1.00 2.05 H new ATOM 669 N CYS A 60 -5.805 32.530 1.992 1.00 11.24 N ATOM 670 CA CYS A 60 -4.370 32.760 1.977 1.00 14.25 C ATOM 671 C CYS A 60 -4.123 34.265 2.096 1.00 11.34 C ATOM 672 O CYS A 60 -4.538 35.062 1.254 1.00 1.44 O ATOM 673 CB CYS A 60 -3.717 32.172 0.724 1.00 51.12 C ATOM 674 SG CYS A 60 -1.922 32.527 0.730 1.00 73.15 S ATOM 0 H CYS A 60 -6.224 32.387 1.073 1.00 11.24 H new ATOM 0 HA CYS A 60 -3.908 32.249 2.822 1.00 14.25 H new ATOM 0 HB2 CYS A 60 -3.883 31.095 0.688 1.00 51.12 H new ATOM 0 HB3 CYS A 60 -4.177 32.595 -0.169 1.00 51.12 H new ATOM 0 HG CYS A 60 -1.259 31.409 0.708 1.00 73.15 H new