USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 373 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 12 THR OG1 : rot -77:sc= 0.242 USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= 0.45 F(o=0.00035,f=0.69) USER MOD Single : A 1 ASP N :NH3+ 139:sc= 0.318 (180deg=-0.0233) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0121 (180deg=-0.17) USER MOD Single : A 10 SER OG : rot -56:sc= 1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0315 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0272 (180deg=-0.215) USER MOD Single : A 24 SER OG : rot 180:sc= 0.156 USER MOD Single : A 25 GLN : amide:sc= 0.0532 X(o=0.053,f=-0.081) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc=-0.000898 X(o=-0.0009,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 41 TYR OH : rot 70:sc= 0.585 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -142:sc= 1.25 (180deg=1.06) USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.038) USER MOD Single : A 53 GLN : amide:sc= -0.0881 K(o=-0.088,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.021 -6.083 -9.972 1.00 0.00 N ATOM 2 CA ASP A 1 10.978 -6.689 -10.910 1.00 0.00 C ATOM 3 C ASP A 1 12.344 -6.516 -10.356 1.00 0.00 C ATOM 4 O ASP A 1 12.639 -5.469 -9.755 1.00 0.00 O ATOM 5 CB ASP A 1 10.885 -6.042 -12.290 1.00 0.00 C ATOM 6 CG ASP A 1 9.534 -6.227 -12.896 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.609 -5.526 -12.494 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.356 -7.116 -13.747 1.00 0.00 O ATOM 0 H1 ASP A 1 9.291 -5.569 -10.505 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.573 -6.829 -9.402 1.00 0.00 H new ATOM 0 H3 ASP A 1 10.521 -5.422 -9.345 1.00 0.00 H new ATOM 0 HA ASP A 1 10.746 -7.747 -11.029 1.00 0.00 H new ATOM 0 HB2 ASP A 1 11.105 -4.977 -12.208 1.00 0.00 H new ATOM 0 HB3 ASP A 1 11.641 -6.474 -12.946 1.00 0.00 H new ATOM 15 N GLY A 2 13.177 -7.521 -10.517 1.00 0.00 N ATOM 16 CA GLY A 2 14.496 -7.508 -9.929 1.00 0.00 C ATOM 17 C GLY A 2 14.384 -7.901 -8.485 1.00 0.00 C ATOM 18 O GLY A 2 14.756 -9.003 -8.092 1.00 0.00 O ATOM 0 H GLY A 2 12.961 -8.361 -11.054 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.152 -8.199 -10.459 1.00 0.00 H new ATOM 0 HA3 GLY A 2 14.939 -6.516 -10.017 1.00 0.00 H new ATOM 22 N VAL A 3 13.825 -7.014 -7.719 1.00 0.00 N ATOM 23 CA VAL A 3 13.515 -7.254 -6.356 1.00 0.00 C ATOM 24 C VAL A 3 12.056 -7.670 -6.254 1.00 0.00 C ATOM 25 O VAL A 3 11.193 -7.171 -7.011 1.00 0.00 O ATOM 26 CB VAL A 3 13.771 -6.000 -5.462 1.00 0.00 C ATOM 27 CG1 VAL A 3 15.254 -5.734 -5.324 1.00 0.00 C ATOM 28 CG2 VAL A 3 13.079 -4.761 -6.031 1.00 0.00 C ATOM 0 H VAL A 3 13.568 -6.081 -8.040 1.00 0.00 H new ATOM 0 HA VAL A 3 14.169 -8.046 -5.992 1.00 0.00 H new ATOM 0 HB VAL A 3 13.352 -6.211 -4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.409 -4.856 -4.697 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.737 -6.597 -4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.685 -5.557 -6.309 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.277 -3.905 -5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 3 13.462 -4.557 -7.031 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.004 -4.936 -6.083 1.00 0.00 H new ATOM 38 N LYS A 4 11.790 -8.613 -5.405 1.00 0.00 N ATOM 39 CA LYS A 4 10.450 -9.031 -5.144 1.00 0.00 C ATOM 40 C LYS A 4 9.901 -8.188 -4.033 1.00 0.00 C ATOM 41 O LYS A 4 10.405 -8.222 -2.908 1.00 0.00 O ATOM 42 CB LYS A 4 10.385 -10.512 -4.761 1.00 0.00 C ATOM 43 CG LYS A 4 10.881 -11.469 -5.834 1.00 0.00 C ATOM 44 CD LYS A 4 10.171 -11.227 -7.153 1.00 0.00 C ATOM 45 CE LYS A 4 10.524 -12.273 -8.194 1.00 0.00 C ATOM 46 NZ LYS A 4 10.013 -13.615 -7.839 1.00 0.00 N ATOM 0 H LYS A 4 12.499 -9.116 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 4 9.857 -8.905 -6.050 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.974 -10.665 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.353 -10.765 -4.517 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.956 -11.345 -5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.717 -12.497 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.093 -11.229 -6.989 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.434 -10.239 -7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.114 -11.974 -9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.607 -12.318 -8.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.065 -14.238 -8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.589 -14.014 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.024 -13.538 -7.526 1.00 0.00 H new ATOM 60 N LEU A 5 8.927 -7.402 -4.342 1.00 0.00 N ATOM 61 CA LEU A 5 8.346 -6.544 -3.368 1.00 0.00 C ATOM 62 C LEU A 5 7.035 -7.112 -2.921 1.00 0.00 C ATOM 63 O LEU A 5 6.238 -7.604 -3.731 1.00 0.00 O ATOM 64 CB LEU A 5 8.164 -5.132 -3.918 1.00 0.00 C ATOM 65 CG LEU A 5 9.421 -4.490 -4.502 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.106 -3.144 -5.119 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.499 -4.348 -3.440 1.00 0.00 C ATOM 0 H LEU A 5 8.513 -7.336 -5.272 1.00 0.00 H new ATOM 0 HA LEU A 5 9.018 -6.478 -2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.397 -5.158 -4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.789 -4.494 -3.118 1.00 0.00 H new ATOM 0 HG LEU A 5 9.796 -5.146 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.018 -2.709 -5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.376 -3.272 -5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.697 -2.481 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.384 -3.888 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.130 -3.721 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.757 -5.332 -3.050 1.00 0.00 H new ATOM 79 N CYS A 6 6.818 -7.085 -1.661 1.00 0.00 N ATOM 80 CA CYS A 6 5.599 -7.602 -1.116 1.00 0.00 C ATOM 81 C CYS A 6 4.662 -6.462 -0.815 1.00 0.00 C ATOM 82 O CYS A 6 5.069 -5.460 -0.215 1.00 0.00 O ATOM 83 CB CYS A 6 5.876 -8.437 0.127 1.00 0.00 C ATOM 84 SG CYS A 6 7.061 -9.794 -0.161 1.00 0.00 S ATOM 0 H CYS A 6 7.469 -6.708 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 6 5.126 -8.258 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.262 -7.788 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.938 -8.855 0.491 1.00 0.00 H new ATOM 89 N ASP A 7 3.434 -6.594 -1.273 1.00 0.00 N ATOM 90 CA ASP A 7 2.406 -5.589 -1.069 1.00 0.00 C ATOM 91 C ASP A 7 1.824 -5.752 0.335 1.00 0.00 C ATOM 92 O ASP A 7 1.087 -6.711 0.615 1.00 0.00 O ATOM 93 CB ASP A 7 1.293 -5.703 -2.148 1.00 0.00 C ATOM 94 CG ASP A 7 1.762 -5.393 -3.572 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.756 -4.207 -3.980 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.128 -6.345 -4.324 1.00 0.00 O ATOM 0 H ASP A 7 3.117 -7.407 -1.801 1.00 0.00 H new ATOM 0 HA ASP A 7 2.848 -4.597 -1.164 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.883 -6.713 -2.125 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.481 -5.023 -1.889 1.00 0.00 H new ATOM 101 N VAL A 8 2.198 -4.864 1.213 1.00 0.00 N ATOM 102 CA VAL A 8 1.803 -4.906 2.619 1.00 0.00 C ATOM 103 C VAL A 8 0.735 -3.846 2.889 1.00 0.00 C ATOM 104 O VAL A 8 0.972 -2.677 2.636 1.00 0.00 O ATOM 105 CB VAL A 8 3.033 -4.618 3.532 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.668 -4.684 5.009 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.167 -5.575 3.226 1.00 0.00 C ATOM 0 H VAL A 8 2.797 -4.071 0.981 1.00 0.00 H new ATOM 0 HA VAL A 8 1.408 -5.898 2.838 1.00 0.00 H new ATOM 0 HB VAL A 8 3.364 -3.602 3.317 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.552 -4.478 5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.899 -3.943 5.227 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.291 -5.679 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.014 -5.355 3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.835 -6.599 3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.469 -5.461 2.185 1.00 0.00 H new ATOM 117 N PRO A 9 -0.449 -4.238 3.399 1.00 0.00 N ATOM 118 CA PRO A 9 -1.529 -3.291 3.703 1.00 0.00 C ATOM 119 C PRO A 9 -1.070 -2.232 4.715 1.00 0.00 C ATOM 120 O PRO A 9 -0.749 -2.557 5.866 1.00 0.00 O ATOM 121 CB PRO A 9 -2.627 -4.175 4.318 1.00 0.00 C ATOM 122 CG PRO A 9 -2.316 -5.554 3.867 1.00 0.00 C ATOM 123 CD PRO A 9 -0.826 -5.623 3.733 1.00 0.00 C ATOM 0 HA PRO A 9 -1.861 -2.743 2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.624 -4.107 5.406 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.616 -3.865 3.982 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.677 -6.289 4.586 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.803 -5.772 2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.354 -5.956 4.658 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.525 -6.321 2.952 1.00 0.00 H new ATOM 131 N SER A 10 -1.007 -0.999 4.270 1.00 0.00 N ATOM 132 CA SER A 10 -0.548 0.120 5.066 1.00 0.00 C ATOM 133 C SER A 10 -1.440 0.319 6.285 1.00 0.00 C ATOM 134 O SER A 10 -2.680 0.337 6.159 1.00 0.00 O ATOM 135 CB SER A 10 -0.606 1.352 4.197 1.00 0.00 C ATOM 136 OG SER A 10 -0.107 1.048 2.914 1.00 0.00 O ATOM 0 H SER A 10 -1.279 -0.738 3.322 1.00 0.00 H new ATOM 0 HA SER A 10 0.467 -0.068 5.417 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.633 1.710 4.124 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.020 2.154 4.646 1.00 0.00 H new ATOM 0 HG SER A 10 0.799 0.682 2.994 1.00 0.00 H new ATOM 142 N GLY A 11 -0.828 0.494 7.439 1.00 0.00 N ATOM 143 CA GLY A 11 -1.578 0.665 8.658 1.00 0.00 C ATOM 144 C GLY A 11 -2.175 2.043 8.727 1.00 0.00 C ATOM 145 O GLY A 11 -3.258 2.247 9.289 1.00 0.00 O ATOM 0 H GLY A 11 0.185 0.521 7.554 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.370 -0.082 8.711 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.927 0.502 9.517 1.00 0.00 H new ATOM 149 N THR A 12 -1.483 2.982 8.131 1.00 0.00 N ATOM 150 CA THR A 12 -1.916 4.353 8.079 1.00 0.00 C ATOM 151 C THR A 12 -3.193 4.549 7.241 1.00 0.00 C ATOM 152 O THR A 12 -3.995 5.438 7.528 1.00 0.00 O ATOM 153 CB THR A 12 -0.787 5.274 7.535 1.00 0.00 C ATOM 154 OG1 THR A 12 -1.245 6.630 7.452 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.304 4.824 6.158 1.00 0.00 C ATOM 0 H THR A 12 -0.593 2.812 7.663 1.00 0.00 H new ATOM 0 HA THR A 12 -2.153 4.632 9.106 1.00 0.00 H new ATOM 0 HB THR A 12 0.047 5.207 8.233 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.823 6.733 6.667 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.484 5.493 5.813 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.085 3.808 6.223 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.136 4.850 5.454 1.00 0.00 H new ATOM 163 N TRP A 13 -3.398 3.726 6.237 1.00 0.00 N ATOM 164 CA TRP A 13 -4.497 3.957 5.332 1.00 0.00 C ATOM 165 C TRP A 13 -5.591 2.950 5.554 1.00 0.00 C ATOM 166 O TRP A 13 -5.436 1.762 5.243 1.00 0.00 O ATOM 167 CB TRP A 13 -4.023 3.903 3.888 1.00 0.00 C ATOM 168 CG TRP A 13 -5.029 4.387 2.862 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.236 3.822 2.531 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.876 5.517 1.998 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.846 4.561 1.552 1.00 0.00 N ATOM 172 CE2 TRP A 13 -6.030 5.597 1.200 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.878 6.476 1.832 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -6.210 6.597 0.253 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -4.055 7.466 0.889 1.00 0.00 C ATOM 176 CH2 TRP A 13 -5.213 7.521 0.111 1.00 0.00 C ATOM 0 H TRP A 13 -2.829 2.905 6.030 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.895 4.952 5.532 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.117 4.502 3.797 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.750 2.875 3.650 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.644 2.927 2.977 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.763 4.368 1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.981 6.444 2.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -7.105 6.643 -0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.286 8.211 0.750 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.323 8.310 -0.618 1.00 0.00 H new ATOM 187 N SER A 14 -6.666 3.414 6.070 1.00 0.00 N ATOM 188 CA SER A 14 -7.820 2.625 6.303 1.00 0.00 C ATOM 189 C SER A 14 -8.893 3.072 5.311 1.00 0.00 C ATOM 190 O SER A 14 -9.095 4.281 5.116 1.00 0.00 O ATOM 191 CB SER A 14 -8.276 2.862 7.739 1.00 0.00 C ATOM 192 OG SER A 14 -7.184 2.696 8.646 1.00 0.00 O ATOM 0 H SER A 14 -6.773 4.388 6.353 1.00 0.00 H new ATOM 0 HA SER A 14 -7.622 1.562 6.168 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.686 3.867 7.835 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.076 2.166 7.992 1.00 0.00 H new ATOM 0 HG SER A 14 -7.493 2.853 9.563 1.00 0.00 H new ATOM 198 N GLY A 15 -9.519 2.133 4.644 1.00 0.00 N ATOM 199 CA GLY A 15 -10.566 2.468 3.720 1.00 0.00 C ATOM 200 C GLY A 15 -10.137 2.316 2.283 1.00 0.00 C ATOM 201 O GLY A 15 -9.062 1.759 1.996 1.00 0.00 O ATOM 0 H GLY A 15 -9.320 1.136 4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.430 1.830 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.885 3.496 3.894 1.00 0.00 H new ATOM 205 N HIS A 16 -10.959 2.830 1.389 1.00 0.00 N ATOM 206 CA HIS A 16 -10.747 2.727 -0.044 1.00 0.00 C ATOM 207 C HIS A 16 -9.505 3.489 -0.471 1.00 0.00 C ATOM 208 O HIS A 16 -9.240 4.599 0.012 1.00 0.00 O ATOM 209 CB HIS A 16 -11.991 3.245 -0.807 1.00 0.00 C ATOM 210 CG HIS A 16 -11.912 3.120 -2.312 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.252 1.981 -3.001 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.513 4.018 -3.249 1.00 0.00 C ATOM 213 CE1 HIS A 16 -12.053 2.199 -4.304 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.606 3.432 -4.512 1.00 0.00 N ATOM 0 H HIS A 16 -11.806 3.339 1.640 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.595 1.676 -0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.867 2.699 -0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.145 4.293 -0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.177 5.025 -3.049 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.231 1.472 -5.082 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.378 3.861 -5.409 1.00 0.00 H new ATOM 222 N CYS A 17 -8.744 2.887 -1.337 1.00 0.00 N ATOM 223 CA CYS A 17 -7.577 3.511 -1.877 1.00 0.00 C ATOM 224 C CYS A 17 -7.772 3.682 -3.368 1.00 0.00 C ATOM 225 O CYS A 17 -7.848 2.698 -4.103 1.00 0.00 O ATOM 226 CB CYS A 17 -6.342 2.648 -1.607 1.00 0.00 C ATOM 227 SG CYS A 17 -4.725 3.433 -1.987 1.00 0.00 S ATOM 0 H CYS A 17 -8.918 1.945 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.425 4.482 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.347 2.358 -0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.427 1.732 -2.191 1.00 0.00 H new ATOM 232 N GLY A 18 -7.903 4.907 -3.799 1.00 0.00 N ATOM 233 CA GLY A 18 -8.025 5.187 -5.204 1.00 0.00 C ATOM 234 C GLY A 18 -7.076 6.282 -5.606 1.00 0.00 C ATOM 235 O GLY A 18 -7.371 7.091 -6.486 1.00 0.00 O ATOM 0 H GLY A 18 -7.928 5.729 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.815 4.286 -5.780 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.049 5.482 -5.435 1.00 0.00 H new ATOM 239 N SER A 19 -5.952 6.335 -4.930 1.00 0.00 N ATOM 240 CA SER A 19 -4.945 7.341 -5.161 1.00 0.00 C ATOM 241 C SER A 19 -3.561 6.744 -4.850 1.00 0.00 C ATOM 242 O SER A 19 -3.137 6.708 -3.697 1.00 0.00 O ATOM 243 CB SER A 19 -5.228 8.563 -4.272 1.00 0.00 C ATOM 244 OG SER A 19 -6.547 9.070 -4.490 1.00 0.00 O ATOM 0 H SER A 19 -5.709 5.671 -4.195 1.00 0.00 H new ATOM 0 HA SER A 19 -4.964 7.663 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.111 8.288 -3.224 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.497 9.344 -4.480 1.00 0.00 H new ATOM 0 HG SER A 19 -6.699 9.845 -3.910 1.00 0.00 H new ATOM 250 N SER A 20 -2.901 6.247 -5.881 1.00 0.00 N ATOM 251 CA SER A 20 -1.631 5.537 -5.767 1.00 0.00 C ATOM 252 C SER A 20 -0.520 6.387 -5.107 1.00 0.00 C ATOM 253 O SER A 20 0.107 5.952 -4.133 1.00 0.00 O ATOM 254 CB SER A 20 -1.197 5.042 -7.157 1.00 0.00 C ATOM 255 OG SER A 20 -0.053 4.204 -7.092 1.00 0.00 O ATOM 0 H SER A 20 -3.236 6.325 -6.841 1.00 0.00 H new ATOM 0 HA SER A 20 -1.786 4.685 -5.105 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.019 4.497 -7.620 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.983 5.899 -7.796 1.00 0.00 H new ATOM 0 HG SER A 20 0.189 3.910 -7.995 1.00 0.00 H new ATOM 261 N SER A 21 -0.307 7.591 -5.597 1.00 0.00 N ATOM 262 CA SER A 21 0.739 8.443 -5.079 1.00 0.00 C ATOM 263 C SER A 21 0.405 8.939 -3.663 1.00 0.00 C ATOM 264 O SER A 21 1.299 9.106 -2.837 1.00 0.00 O ATOM 265 CB SER A 21 0.989 9.592 -6.041 1.00 0.00 C ATOM 266 OG SER A 21 1.240 9.078 -7.352 1.00 0.00 O ATOM 0 H SER A 21 -0.849 8.002 -6.357 1.00 0.00 H new ATOM 0 HA SER A 21 1.658 7.864 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.126 10.257 -6.060 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.840 10.183 -5.703 1.00 0.00 H new ATOM 0 HG SER A 21 1.399 9.822 -7.970 1.00 0.00 H new ATOM 272 N LYS A 22 -0.885 9.131 -3.378 1.00 0.00 N ATOM 273 CA LYS A 22 -1.306 9.517 -2.031 1.00 0.00 C ATOM 274 C LYS A 22 -1.065 8.369 -1.075 1.00 0.00 C ATOM 275 O LYS A 22 -0.573 8.570 0.032 1.00 0.00 O ATOM 276 CB LYS A 22 -2.771 9.962 -1.982 1.00 0.00 C ATOM 277 CG LYS A 22 -3.069 11.248 -2.742 1.00 0.00 C ATOM 278 CD LYS A 22 -2.222 12.397 -2.218 1.00 0.00 C ATOM 279 CE LYS A 22 -2.582 13.718 -2.874 1.00 0.00 C ATOM 280 NZ LYS A 22 -3.956 14.146 -2.549 1.00 0.00 N ATOM 0 H LYS A 22 -1.645 9.027 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.708 10.377 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.393 9.164 -2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.062 10.096 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.873 11.101 -3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.126 11.496 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.353 12.481 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.169 12.180 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.878 14.485 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.479 13.625 -3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.080 15.145 -2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.636 13.562 -3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.122 14.034 -1.529 1.00 0.00 H new ATOM 294 N CYS A 23 -1.393 7.172 -1.533 1.00 0.00 N ATOM 295 CA CYS A 23 -1.132 5.938 -0.810 1.00 0.00 C ATOM 296 C CYS A 23 0.353 5.840 -0.499 1.00 0.00 C ATOM 297 O CYS A 23 0.743 5.676 0.657 1.00 0.00 O ATOM 298 CB CYS A 23 -1.594 4.739 -1.665 1.00 0.00 C ATOM 299 SG CYS A 23 -1.099 3.073 -1.085 1.00 0.00 S ATOM 0 H CYS A 23 -1.855 7.028 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.684 5.930 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.682 4.767 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.211 4.875 -2.676 1.00 0.00 H new ATOM 304 N SER A 24 1.171 6.022 -1.527 1.00 0.00 N ATOM 305 CA SER A 24 2.605 5.952 -1.407 1.00 0.00 C ATOM 306 C SER A 24 3.117 6.988 -0.400 1.00 0.00 C ATOM 307 O SER A 24 3.855 6.648 0.519 1.00 0.00 O ATOM 308 CB SER A 24 3.252 6.174 -2.780 1.00 0.00 C ATOM 309 OG SER A 24 4.627 5.828 -2.777 1.00 0.00 O ATOM 0 H SER A 24 0.846 6.224 -2.473 1.00 0.00 H new ATOM 0 HA SER A 24 2.878 4.962 -1.041 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.729 5.579 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.141 7.219 -3.069 1.00 0.00 H new ATOM 0 HG SER A 24 5.005 5.981 -3.668 1.00 0.00 H new ATOM 315 N GLN A 25 2.675 8.232 -0.542 1.00 0.00 N ATOM 316 CA GLN A 25 3.138 9.302 0.311 1.00 0.00 C ATOM 317 C GLN A 25 2.734 9.078 1.767 1.00 0.00 C ATOM 318 O GLN A 25 3.563 9.239 2.672 1.00 0.00 O ATOM 319 CB GLN A 25 2.635 10.661 -0.187 1.00 0.00 C ATOM 320 CG GLN A 25 3.213 11.849 0.575 1.00 0.00 C ATOM 321 CD GLN A 25 4.731 11.907 0.486 1.00 0.00 C ATOM 322 OE1 GLN A 25 5.290 12.516 -0.435 1.00 0.00 O ATOM 323 NE2 GLN A 25 5.404 11.281 1.425 1.00 0.00 N ATOM 0 H GLN A 25 1.994 8.518 -1.245 1.00 0.00 H new ATOM 0 HA GLN A 25 4.227 9.302 0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.882 10.764 -1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.548 10.686 -0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.792 12.773 0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.914 11.787 1.621 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.907 10.790 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.424 11.286 1.411 1.00 0.00 H new ATOM 332 N GLN A 26 1.490 8.675 1.989 1.00 0.00 N ATOM 333 CA GLN A 26 0.996 8.459 3.339 1.00 0.00 C ATOM 334 C GLN A 26 1.711 7.251 3.949 1.00 0.00 C ATOM 335 O GLN A 26 2.067 7.255 5.137 1.00 0.00 O ATOM 336 CB GLN A 26 -0.518 8.242 3.335 1.00 0.00 C ATOM 337 CG GLN A 26 -1.203 8.632 4.638 1.00 0.00 C ATOM 338 CD GLN A 26 -2.687 8.345 4.617 1.00 0.00 C ATOM 339 OE1 GLN A 26 -3.078 7.238 5.175 1.00 0.00 O flip ATOM 340 NE2 GLN A 26 -3.483 9.163 4.160 1.00 0.00 N flip ATOM 0 H GLN A 26 0.808 8.492 1.253 1.00 0.00 H new ATOM 0 HA GLN A 26 1.203 9.344 3.941 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.955 8.819 2.520 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.724 7.192 3.129 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.742 8.090 5.464 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.044 9.694 4.825 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.141 10.022 3.729 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.486 8.983 4.212 1.00 0.00 H new ATOM 349 N CYS A 27 1.943 6.238 3.111 1.00 0.00 N ATOM 350 CA CYS A 27 2.689 5.052 3.497 1.00 0.00 C ATOM 351 C CYS A 27 4.089 5.428 3.926 1.00 0.00 C ATOM 352 O CYS A 27 4.473 5.161 5.047 1.00 0.00 O ATOM 353 CB CYS A 27 2.750 4.036 2.345 1.00 0.00 C ATOM 354 SG CYS A 27 3.948 2.681 2.596 1.00 0.00 S ATOM 0 H CYS A 27 1.616 6.223 2.145 1.00 0.00 H new ATOM 0 HA CYS A 27 2.170 4.589 4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.758 3.606 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.004 4.563 1.425 1.00 0.00 H new ATOM 359 N LYS A 28 4.820 6.108 3.039 1.00 0.00 N ATOM 360 CA LYS A 28 6.199 6.520 3.302 1.00 0.00 C ATOM 361 C LYS A 28 6.300 7.484 4.484 1.00 0.00 C ATOM 362 O LYS A 28 7.347 7.580 5.123 1.00 0.00 O ATOM 363 CB LYS A 28 6.807 7.183 2.064 1.00 0.00 C ATOM 364 CG LYS A 28 6.996 6.257 0.868 1.00 0.00 C ATOM 365 CD LYS A 28 7.509 7.012 -0.362 1.00 0.00 C ATOM 366 CE LYS A 28 8.818 7.736 -0.073 1.00 0.00 C ATOM 367 NZ LYS A 28 9.346 8.457 -1.247 1.00 0.00 N ATOM 0 H LYS A 28 4.473 6.387 2.121 1.00 0.00 H new ATOM 0 HA LYS A 28 6.753 5.615 3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.169 8.014 1.764 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.775 7.606 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.700 5.466 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.048 5.774 0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.654 6.312 -1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.758 7.733 -0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.664 8.443 0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.560 7.013 0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.236 8.930 -0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.521 7.782 -2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.653 9.167 -1.559 1.00 0.00 H new ATOM 381 N ASP A 29 5.247 8.228 4.742 1.00 0.00 N ATOM 382 CA ASP A 29 5.248 9.165 5.854 1.00 0.00 C ATOM 383 C ASP A 29 5.106 8.438 7.188 1.00 0.00 C ATOM 384 O ASP A 29 5.934 8.612 8.091 1.00 0.00 O ATOM 385 CB ASP A 29 4.137 10.201 5.699 1.00 0.00 C ATOM 386 CG ASP A 29 4.138 11.230 6.805 1.00 0.00 C ATOM 387 OD1 ASP A 29 3.503 11.006 7.847 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.743 12.305 6.633 1.00 0.00 O ATOM 0 H ASP A 29 4.381 8.206 4.203 1.00 0.00 H new ATOM 0 HA ASP A 29 6.208 9.682 5.845 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.248 10.706 4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.173 9.693 5.682 1.00 0.00 H new ATOM 393 N ARG A 30 4.079 7.609 7.302 1.00 0.00 N ATOM 394 CA ARG A 30 3.806 6.887 8.549 1.00 0.00 C ATOM 395 C ARG A 30 4.704 5.677 8.712 1.00 0.00 C ATOM 396 O ARG A 30 5.472 5.588 9.684 1.00 0.00 O ATOM 397 CB ARG A 30 2.347 6.468 8.663 1.00 0.00 C ATOM 398 CG ARG A 30 1.351 7.554 9.081 1.00 0.00 C ATOM 399 CD ARG A 30 1.233 8.717 8.112 1.00 0.00 C ATOM 400 NE ARG A 30 0.031 9.513 8.408 1.00 0.00 N ATOM 401 CZ ARG A 30 -0.107 10.832 8.269 1.00 0.00 C ATOM 402 NH1 ARG A 30 0.932 11.596 7.972 1.00 0.00 N ATOM 403 NH2 ARG A 30 -1.299 11.387 8.481 1.00 0.00 N ATOM 0 H ARG A 30 3.418 7.415 6.550 1.00 0.00 H new ATOM 0 HA ARG A 30 4.023 7.588 9.355 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.031 6.069 7.699 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.282 5.652 9.382 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.368 7.099 9.202 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.645 7.941 10.057 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.120 9.347 8.181 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.186 8.343 7.089 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.781 9.003 8.756 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.854 11.177 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.811 12.604 7.869 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.093 10.804 8.746 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.418 12.395 8.378 1.00 0.00 H new ATOM 417 N GLU A 31 4.619 4.769 7.772 1.00 0.00 N ATOM 418 CA GLU A 31 5.436 3.579 7.757 1.00 0.00 C ATOM 419 C GLU A 31 6.766 3.916 7.068 1.00 0.00 C ATOM 420 O GLU A 31 6.951 5.037 6.584 1.00 0.00 O ATOM 421 CB GLU A 31 4.724 2.427 6.998 1.00 0.00 C ATOM 422 CG GLU A 31 3.675 1.600 7.782 1.00 0.00 C ATOM 423 CD GLU A 31 2.468 2.362 8.298 1.00 0.00 C ATOM 424 OE1 GLU A 31 2.522 2.844 9.451 1.00 0.00 O ATOM 425 OE2 GLU A 31 1.423 2.416 7.605 1.00 0.00 O ATOM 0 H GLU A 31 3.973 4.835 6.986 1.00 0.00 H new ATOM 0 HA GLU A 31 5.611 3.246 8.780 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.232 2.853 6.123 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.488 1.742 6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.322 0.796 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.173 1.132 8.631 1.00 0.00 H new ATOM 432 N HIS A 32 7.686 2.997 7.039 1.00 0.00 N ATOM 433 CA HIS A 32 8.934 3.234 6.361 1.00 0.00 C ATOM 434 C HIS A 32 9.113 2.221 5.265 1.00 0.00 C ATOM 435 O HIS A 32 9.668 1.141 5.477 1.00 0.00 O ATOM 436 CB HIS A 32 10.151 3.249 7.325 1.00 0.00 C ATOM 437 CG HIS A 32 11.491 3.584 6.667 1.00 0.00 C ATOM 438 ND1 HIS A 32 12.078 4.834 6.697 1.00 0.00 N ATOM 439 CD2 HIS A 32 12.355 2.794 5.969 1.00 0.00 C ATOM 440 CE1 HIS A 32 13.243 4.771 6.040 1.00 0.00 C ATOM 441 NE2 HIS A 32 13.461 3.549 5.572 1.00 0.00 N ATOM 0 H HIS A 32 7.600 2.078 7.474 1.00 0.00 H new ATOM 0 HA HIS A 32 8.890 4.232 5.924 1.00 0.00 H new ATOM 0 HB2 HIS A 32 9.960 3.974 8.116 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.231 2.272 7.801 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.207 1.746 5.756 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.916 5.605 5.908 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.267 3.228 5.035 1.00 0.00 H new ATOM 449 N PHE A 33 8.568 2.534 4.130 1.00 0.00 N ATOM 450 CA PHE A 33 8.726 1.720 2.968 1.00 0.00 C ATOM 451 C PHE A 33 9.179 2.594 1.827 1.00 0.00 C ATOM 452 O PHE A 33 8.383 3.294 1.205 1.00 0.00 O ATOM 453 CB PHE A 33 7.448 0.929 2.619 1.00 0.00 C ATOM 454 CG PHE A 33 7.040 -0.076 3.681 1.00 0.00 C ATOM 455 CD1 PHE A 33 7.721 -1.273 3.822 1.00 0.00 C ATOM 456 CD2 PHE A 33 5.988 0.185 4.539 1.00 0.00 C ATOM 457 CE1 PHE A 33 7.358 -2.187 4.795 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.621 -0.727 5.511 1.00 0.00 C ATOM 459 CZ PHE A 33 6.307 -1.912 5.639 1.00 0.00 C ATOM 0 H PHE A 33 7.998 3.367 3.985 1.00 0.00 H new ATOM 0 HA PHE A 33 9.484 0.963 3.169 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.629 1.631 2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.603 0.404 1.676 1.00 0.00 H new ATOM 0 HD1 PHE A 33 8.547 -1.496 3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.445 1.114 4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.900 -3.116 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.794 -0.509 6.171 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.022 -2.624 6.399 1.00 0.00 H new ATOM 469 N ALA A 34 10.477 2.570 1.581 1.00 0.00 N ATOM 470 CA ALA A 34 11.130 3.408 0.574 1.00 0.00 C ATOM 471 C ALA A 34 10.688 3.071 -0.847 1.00 0.00 C ATOM 472 O ALA A 34 10.944 3.828 -1.786 1.00 0.00 O ATOM 473 CB ALA A 34 12.639 3.294 0.701 1.00 0.00 C ATOM 0 H ALA A 34 11.123 1.959 2.081 1.00 0.00 H new ATOM 0 HA ALA A 34 10.824 4.437 0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.116 3.921 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.946 3.622 1.694 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.939 2.257 0.553 1.00 0.00 H new ATOM 479 N TYR A 35 10.030 1.951 -1.003 1.00 0.00 N ATOM 480 CA TYR A 35 9.525 1.550 -2.294 1.00 0.00 C ATOM 481 C TYR A 35 8.143 2.133 -2.537 1.00 0.00 C ATOM 482 O TYR A 35 7.571 1.970 -3.621 1.00 0.00 O ATOM 483 CB TYR A 35 9.511 0.032 -2.440 1.00 0.00 C ATOM 484 CG TYR A 35 10.881 -0.597 -2.499 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.533 -0.730 -3.711 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.520 -1.058 -1.357 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.777 -1.302 -3.794 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.771 -1.632 -1.431 1.00 0.00 C ATOM 489 CZ TYR A 35 13.394 -1.751 -2.656 1.00 0.00 C ATOM 490 OH TYR A 35 14.639 -2.319 -2.743 1.00 0.00 O ATOM 0 H TYR A 35 9.830 1.296 -0.248 1.00 0.00 H new ATOM 0 HA TYR A 35 10.200 1.946 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.962 -0.397 -1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.964 -0.229 -3.346 1.00 0.00 H new ATOM 0 HD1 TYR A 35 11.053 -0.376 -4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 35 11.031 -0.966 -0.398 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.268 -1.398 -4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.260 -1.986 -0.536 1.00 0.00 H new ATOM 0 HH TYR A 35 14.940 -2.585 -1.849 1.00 0.00 H new ATOM 500 N GLY A 36 7.610 2.802 -1.530 1.00 0.00 N ATOM 501 CA GLY A 36 6.340 3.455 -1.653 1.00 0.00 C ATOM 502 C GLY A 36 5.183 2.508 -1.501 1.00 0.00 C ATOM 503 O GLY A 36 5.333 1.402 -0.970 1.00 0.00 O ATOM 0 H GLY A 36 8.049 2.902 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.264 4.238 -0.899 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.280 3.943 -2.626 1.00 0.00 H new ATOM 507 N GLY A 37 4.052 2.920 -1.988 1.00 0.00 N ATOM 508 CA GLY A 37 2.867 2.130 -1.898 1.00 0.00 C ATOM 509 C GLY A 37 1.961 2.396 -3.059 1.00 0.00 C ATOM 510 O GLY A 37 2.194 3.333 -3.828 1.00 0.00 O ATOM 0 H GLY A 37 3.927 3.816 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.131 1.073 -1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.346 2.352 -0.966 1.00 0.00 H new ATOM 514 N ALA A 38 0.966 1.580 -3.213 1.00 0.00 N ATOM 515 CA ALA A 38 0.004 1.717 -4.271 1.00 0.00 C ATOM 516 C ALA A 38 -1.281 1.076 -3.830 1.00 0.00 C ATOM 517 O ALA A 38 -1.282 0.274 -2.891 1.00 0.00 O ATOM 518 CB ALA A 38 0.505 1.067 -5.550 1.00 0.00 C ATOM 0 H ALA A 38 0.793 0.785 -2.598 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.156 2.775 -4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.242 1.185 -6.335 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.435 1.543 -5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.682 0.006 -5.374 1.00 0.00 H new ATOM 524 N CYS A 39 -2.354 1.408 -4.478 1.00 0.00 N ATOM 525 CA CYS A 39 -3.632 0.868 -4.115 1.00 0.00 C ATOM 526 C CYS A 39 -3.774 -0.504 -4.739 1.00 0.00 C ATOM 527 O CYS A 39 -3.625 -0.660 -5.958 1.00 0.00 O ATOM 528 CB CYS A 39 -4.742 1.791 -4.595 1.00 0.00 C ATOM 529 SG CYS A 39 -4.579 3.519 -4.021 1.00 0.00 S ATOM 0 H CYS A 39 -2.372 2.055 -5.267 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.707 0.783 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.761 1.782 -5.685 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.700 1.396 -4.256 1.00 0.00 H new ATOM 534 N HIS A 40 -4.035 -1.489 -3.932 1.00 0.00 N ATOM 535 CA HIS A 40 -4.130 -2.845 -4.417 1.00 0.00 C ATOM 536 C HIS A 40 -5.431 -3.459 -3.969 1.00 0.00 C ATOM 537 O HIS A 40 -5.826 -3.324 -2.800 1.00 0.00 O ATOM 538 CB HIS A 40 -2.914 -3.671 -3.935 1.00 0.00 C ATOM 539 CG HIS A 40 -2.883 -5.117 -4.362 1.00 0.00 C ATOM 540 ND1 HIS A 40 -3.395 -6.154 -3.610 1.00 0.00 N ATOM 541 CD2 HIS A 40 -2.381 -5.684 -5.480 1.00 0.00 C ATOM 542 CE1 HIS A 40 -3.197 -7.295 -4.278 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.582 -7.062 -5.429 1.00 0.00 N ATOM 0 H HIS A 40 -4.188 -1.384 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.117 -2.843 -5.507 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.006 -3.187 -4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.884 -3.634 -2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.899 -5.153 -6.287 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.497 -8.272 -3.928 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.312 -7.750 -6.132 1.00 0.00 H new ATOM 551 N TYR A 41 -6.115 -4.084 -4.897 1.00 0.00 N ATOM 552 CA TYR A 41 -7.342 -4.740 -4.603 1.00 0.00 C ATOM 553 C TYR A 41 -7.022 -6.145 -4.231 1.00 0.00 C ATOM 554 O TYR A 41 -6.502 -6.915 -5.042 1.00 0.00 O ATOM 555 CB TYR A 41 -8.306 -4.734 -5.798 1.00 0.00 C ATOM 556 CG TYR A 41 -9.747 -5.081 -5.415 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.138 -6.383 -5.094 1.00 0.00 C ATOM 558 CD2 TYR A 41 -10.707 -4.089 -5.351 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.439 -6.664 -4.731 1.00 0.00 C ATOM 560 CE2 TYR A 41 -11.999 -4.364 -4.990 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.366 -5.645 -4.680 1.00 0.00 C ATOM 562 OH TYR A 41 -13.671 -5.907 -4.320 1.00 0.00 O ATOM 0 H TYR A 41 -5.827 -4.146 -5.874 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.839 -4.211 -3.790 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.289 -3.749 -6.265 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.954 -5.447 -6.544 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.411 -7.181 -5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.432 -3.073 -5.591 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -11.729 -7.676 -4.488 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.729 -3.569 -4.950 1.00 0.00 H new ATOM 0 HH TYR A 41 -13.708 -6.138 -3.368 1.00 0.00 H new ATOM 572 N GLN A 42 -7.291 -6.466 -3.034 1.00 0.00 N ATOM 573 CA GLN A 42 -7.100 -7.780 -2.553 1.00 0.00 C ATOM 574 C GLN A 42 -8.422 -8.171 -1.986 1.00 0.00 C ATOM 575 O GLN A 42 -9.310 -7.349 -1.944 1.00 0.00 O ATOM 576 CB GLN A 42 -6.028 -7.790 -1.461 1.00 0.00 C ATOM 577 CG GLN A 42 -5.629 -9.180 -0.982 1.00 0.00 C ATOM 578 CD GLN A 42 -4.656 -9.144 0.163 1.00 0.00 C ATOM 579 OE1 GLN A 42 -4.693 -8.235 0.980 1.00 0.00 O ATOM 580 NE2 GLN A 42 -3.787 -10.120 0.246 1.00 0.00 N ATOM 0 H GLN A 42 -7.658 -5.815 -2.340 1.00 0.00 H new ATOM 0 HA GLN A 42 -6.767 -8.465 -3.333 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.141 -7.280 -1.836 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.390 -7.215 -0.608 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.522 -9.725 -0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -5.187 -9.732 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -3.785 -10.862 -0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -3.112 -10.138 1.010 1.00 0.00 H new ATOM 589 N PHE A 43 -8.588 -9.381 -1.608 1.00 0.00 N ATOM 590 CA PHE A 43 -9.782 -9.763 -0.961 1.00 0.00 C ATOM 591 C PHE A 43 -9.841 -9.091 0.431 1.00 0.00 C ATOM 592 O PHE A 43 -8.874 -9.187 1.212 1.00 0.00 O ATOM 593 CB PHE A 43 -9.875 -11.286 -0.868 1.00 0.00 C ATOM 594 CG PHE A 43 -11.090 -11.792 -0.150 1.00 0.00 C ATOM 595 CD1 PHE A 43 -12.327 -11.773 -0.760 1.00 0.00 C ATOM 596 CD2 PHE A 43 -10.993 -12.281 1.142 1.00 0.00 C ATOM 597 CE1 PHE A 43 -13.443 -12.232 -0.102 1.00 0.00 C ATOM 598 CE2 PHE A 43 -12.106 -12.740 1.807 1.00 0.00 C ATOM 599 CZ PHE A 43 -13.332 -12.716 1.186 1.00 0.00 C ATOM 0 H PHE A 43 -7.906 -10.129 -1.737 1.00 0.00 H new ATOM 0 HA PHE A 43 -10.643 -9.428 -1.539 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.866 -11.700 -1.876 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.986 -11.661 -0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.420 -11.393 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.032 -12.302 1.633 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.405 -12.214 -0.592 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.017 -13.118 2.815 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.208 -13.076 1.705 1.00 0.00 H new ATOM 609 N PRO A 44 -10.941 -8.383 0.760 1.00 0.00 N ATOM 610 CA PRO A 44 -12.095 -8.186 -0.122 1.00 0.00 C ATOM 611 C PRO A 44 -12.183 -6.779 -0.782 1.00 0.00 C ATOM 612 O PRO A 44 -13.137 -6.500 -1.510 1.00 0.00 O ATOM 613 CB PRO A 44 -13.249 -8.349 0.871 1.00 0.00 C ATOM 614 CG PRO A 44 -12.702 -7.890 2.202 1.00 0.00 C ATOM 615 CD PRO A 44 -11.193 -7.783 2.067 1.00 0.00 C ATOM 0 HA PRO A 44 -12.071 -8.868 -0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.111 -7.751 0.573 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.582 -9.386 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -13.131 -6.927 2.480 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -12.967 -8.596 2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -10.856 -6.747 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -10.677 -8.318 2.864 1.00 0.00 H new ATOM 623 N SER A 45 -11.213 -5.918 -0.547 1.00 0.00 N ATOM 624 CA SER A 45 -11.283 -4.556 -1.048 1.00 0.00 C ATOM 625 C SER A 45 -9.900 -3.982 -1.454 1.00 0.00 C ATOM 626 O SER A 45 -8.846 -4.598 -1.189 1.00 0.00 O ATOM 627 CB SER A 45 -11.966 -3.693 0.022 1.00 0.00 C ATOM 628 OG SER A 45 -11.461 -4.003 1.326 1.00 0.00 O ATOM 0 H SER A 45 -10.370 -6.134 -0.015 1.00 0.00 H new ATOM 0 HA SER A 45 -11.867 -4.550 -1.969 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.800 -2.638 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.043 -3.858 -0.004 1.00 0.00 H new ATOM 0 HG SER A 45 -11.908 -3.441 1.992 1.00 0.00 H new ATOM 634 N VAL A 46 -9.907 -2.831 -2.115 1.00 0.00 N ATOM 635 CA VAL A 46 -8.678 -2.149 -2.484 1.00 0.00 C ATOM 636 C VAL A 46 -8.235 -1.199 -1.386 1.00 0.00 C ATOM 637 O VAL A 46 -8.929 -0.233 -1.028 1.00 0.00 O ATOM 638 CB VAL A 46 -8.725 -1.456 -3.900 1.00 0.00 C ATOM 639 CG1 VAL A 46 -9.882 -0.527 -4.046 1.00 0.00 C ATOM 640 CG2 VAL A 46 -7.441 -0.714 -4.209 1.00 0.00 C ATOM 0 H VAL A 46 -10.758 -2.350 -2.407 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.919 -2.924 -2.587 1.00 0.00 H new ATOM 0 HB VAL A 46 -8.847 -2.267 -4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -9.865 -0.078 -5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -10.812 -1.080 -3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.816 0.257 -3.292 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.516 -0.252 -5.193 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.277 0.058 -3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.605 -1.414 -4.199 1.00 0.00 H new ATOM 650 N LYS A 47 -7.088 -1.484 -0.858 1.00 0.00 N ATOM 651 CA LYS A 47 -6.547 -0.752 0.248 1.00 0.00 C ATOM 652 C LYS A 47 -5.177 -0.257 -0.181 1.00 0.00 C ATOM 653 O LYS A 47 -4.756 -0.512 -1.319 1.00 0.00 O ATOM 654 CB LYS A 47 -6.451 -1.705 1.453 1.00 0.00 C ATOM 655 CG LYS A 47 -6.322 -1.064 2.838 1.00 0.00 C ATOM 656 CD LYS A 47 -6.307 -2.156 3.882 1.00 0.00 C ATOM 657 CE LYS A 47 -6.491 -1.648 5.301 1.00 0.00 C ATOM 658 NZ LYS A 47 -5.357 -0.852 5.834 1.00 0.00 N ATOM 0 H LYS A 47 -6.490 -2.242 -1.186 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.167 0.097 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.337 -2.339 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.592 -2.358 1.301 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.408 -0.474 2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.154 -0.382 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.097 -2.872 3.657 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.361 -2.694 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.393 -1.037 5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.657 -2.502 5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.216 -1.078 6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.492 -1.081 5.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.567 0.162 5.733 1.00 0.00 H new ATOM 672 N CYS A 48 -4.501 0.429 0.678 1.00 0.00 N ATOM 673 CA CYS A 48 -3.184 0.940 0.367 1.00 0.00 C ATOM 674 C CYS A 48 -2.196 -0.139 0.724 1.00 0.00 C ATOM 675 O CYS A 48 -2.265 -0.702 1.825 1.00 0.00 O ATOM 676 CB CYS A 48 -2.935 2.203 1.186 1.00 0.00 C ATOM 677 SG CYS A 48 -1.366 3.095 0.911 1.00 0.00 S ATOM 0 H CYS A 48 -4.833 0.657 1.615 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.087 1.198 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.754 2.896 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.988 1.935 2.241 1.00 0.00 H new ATOM 682 N PHE A 49 -1.361 -0.501 -0.207 1.00 0.00 N ATOM 683 CA PHE A 49 -0.379 -1.528 0.006 1.00 0.00 C ATOM 684 C PHE A 49 1.006 -0.994 -0.266 1.00 0.00 C ATOM 685 O PHE A 49 1.317 -0.574 -1.386 1.00 0.00 O ATOM 686 CB PHE A 49 -0.642 -2.762 -0.872 1.00 0.00 C ATOM 687 CG PHE A 49 -1.820 -3.625 -0.463 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.120 -3.173 -0.575 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.612 -4.908 0.004 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.183 -3.978 -0.223 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.671 -5.713 0.357 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.956 -5.245 0.244 1.00 0.00 C ATOM 0 H PHE A 49 -1.341 -0.091 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.452 -1.836 1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.800 -2.428 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.255 -3.381 -0.873 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.307 -2.175 -0.943 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.604 -5.285 0.093 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.194 -3.609 -0.316 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.491 -6.713 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.787 -5.875 0.523 1.00 0.00 H new ATOM 702 N CYS A 50 1.816 -1.016 0.737 1.00 0.00 N ATOM 703 CA CYS A 50 3.182 -0.577 0.662 1.00 0.00 C ATOM 704 C CYS A 50 4.029 -1.672 0.055 1.00 0.00 C ATOM 705 O CYS A 50 3.716 -2.851 0.193 1.00 0.00 O ATOM 706 CB CYS A 50 3.704 -0.267 2.053 1.00 0.00 C ATOM 707 SG CYS A 50 2.809 1.050 2.924 1.00 0.00 S ATOM 0 H CYS A 50 1.545 -1.348 1.663 1.00 0.00 H new ATOM 0 HA CYS A 50 3.233 0.321 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.660 -1.176 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.754 0.015 1.978 1.00 0.00 H new ATOM 712 N LYS A 51 5.067 -1.298 -0.618 1.00 0.00 N ATOM 713 CA LYS A 51 5.961 -2.245 -1.210 1.00 0.00 C ATOM 714 C LYS A 51 7.158 -2.436 -0.306 1.00 0.00 C ATOM 715 O LYS A 51 7.949 -1.506 -0.113 1.00 0.00 O ATOM 716 CB LYS A 51 6.445 -1.744 -2.566 1.00 0.00 C ATOM 717 CG LYS A 51 5.376 -1.567 -3.623 1.00 0.00 C ATOM 718 CD LYS A 51 5.989 -0.972 -4.878 1.00 0.00 C ATOM 719 CE LYS A 51 4.997 -0.843 -6.020 1.00 0.00 C ATOM 720 NZ LYS A 51 3.835 0.003 -5.679 1.00 0.00 N ATOM 0 H LYS A 51 5.322 -0.323 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 51 5.432 -3.189 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.947 -0.788 -2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.192 -2.442 -2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.915 -2.528 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.586 -0.916 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.396 0.012 -4.645 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.824 -1.595 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.504 -0.423 -6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.647 -1.835 -6.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.227 0.111 -6.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.293 -0.444 -4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.166 0.939 -5.369 1.00 0.00 H new ATOM 734 N ARG A 52 7.275 -3.590 0.289 1.00 0.00 N ATOM 735 CA ARG A 52 8.452 -3.870 1.072 1.00 0.00 C ATOM 736 C ARG A 52 9.374 -4.724 0.270 1.00 0.00 C ATOM 737 O ARG A 52 8.939 -5.391 -0.669 1.00 0.00 O ATOM 738 CB ARG A 52 8.163 -4.573 2.396 1.00 0.00 C ATOM 739 CG ARG A 52 7.614 -5.979 2.259 1.00 0.00 C ATOM 740 CD ARG A 52 7.766 -6.739 3.554 1.00 0.00 C ATOM 741 NE ARG A 52 9.183 -6.981 3.877 1.00 0.00 N ATOM 742 CZ ARG A 52 9.716 -6.931 5.104 1.00 0.00 C ATOM 743 NH1 ARG A 52 8.980 -6.540 6.146 1.00 0.00 N ATOM 744 NH2 ARG A 52 10.992 -7.265 5.284 1.00 0.00 N ATOM 0 H ARG A 52 6.586 -4.341 0.251 1.00 0.00 H new ATOM 0 HA ARG A 52 8.897 -2.906 1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.083 -4.612 2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.451 -3.973 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.562 -5.938 1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.138 -6.503 1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.298 -6.178 4.363 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.241 -7.691 3.482 1.00 0.00 H new ATOM 0 HE ARG A 52 9.809 -7.205 3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.004 -6.277 6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.393 -6.505 7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.560 -7.558 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.402 -7.228 6.217 1.00 0.00 H new ATOM 758 N GLN A 53 10.605 -4.749 0.656 1.00 0.00 N ATOM 759 CA GLN A 53 11.584 -5.527 -0.024 1.00 0.00 C ATOM 760 C GLN A 53 11.521 -6.936 0.563 1.00 0.00 C ATOM 761 O GLN A 53 11.429 -7.103 1.796 1.00 0.00 O ATOM 762 CB GLN A 53 12.965 -4.898 0.210 1.00 0.00 C ATOM 763 CG GLN A 53 13.974 -5.053 -0.932 1.00 0.00 C ATOM 764 CD GLN A 53 14.282 -6.473 -1.299 1.00 0.00 C ATOM 765 OE1 GLN A 53 13.642 -7.059 -2.169 1.00 0.00 O ATOM 766 NE2 GLN A 53 15.242 -7.036 -0.649 1.00 0.00 N ATOM 0 H GLN A 53 10.962 -4.227 1.457 1.00 0.00 H new ATOM 0 HA GLN A 53 11.404 -5.563 -1.098 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.830 -3.835 0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.395 -5.337 1.110 1.00 0.00 H new ATOM 0 HG2 GLN A 53 13.589 -4.538 -1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 53 14.901 -4.554 -0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.749 -6.514 0.066 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.495 -8.003 -0.850 1.00 0.00 H new ATOM 775 N CYS A 54 11.478 -7.913 -0.285 1.00 0.00 N ATOM 776 CA CYS A 54 11.490 -9.280 0.133 1.00 0.00 C ATOM 777 C CYS A 54 12.624 -9.994 -0.586 1.00 0.00 C ATOM 778 O CYS A 54 13.790 -9.857 -0.140 1.00 0.00 O ATOM 779 CB CYS A 54 10.127 -9.938 -0.138 1.00 0.00 C ATOM 780 SG CYS A 54 8.741 -9.140 0.765 1.00 0.00 S ATOM 781 OXT CYS A 54 12.399 -10.662 -1.617 1.00 0.00 O ATOM 0 H CYS A 54 11.433 -7.785 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 54 11.660 -9.347 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.922 -9.904 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.177 -10.990 0.144 1.00 0.00 H new TER 786 CYS A 54