USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 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 2 LYS NZ :NH3+ -103:sc= 1.34 (180deg=0.502) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.328 USER MOD Single : A 6 SER OG : rot 35:sc= 0.782 USER MOD Single : A 13 ASN : amide:sc= -0.0672 X(o=-0.067,f=-0.19) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 47:sc= 0.937 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.01 F(o=-3.7!,f=-2) USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.457) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= 0.373 (180deg=-1.94!) USER MOD Single : A 31 HIS : no HD1:sc= -2.1! C(o=-2.1!,f=-4.3!) USER MOD Single : A 37 ASN : amide:sc= -0.0548 X(o=-0.055,f=-0.055) USER MOD Single : A 39 ASN : amide:sc= -0.324 K(o=-0.32,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 3.019 -0.186 -2.850 1.00 0.00 N ATOM 16 CA LYS A 2 3.524 -1.600 -2.819 1.00 0.00 C ATOM 17 C LYS A 2 5.036 -1.634 -3.117 1.00 0.00 C ATOM 18 O LYS A 2 5.444 -1.170 -4.163 1.00 0.00 O ATOM 19 CB LYS A 2 2.750 -2.366 -3.869 1.00 0.00 C ATOM 20 CG LYS A 2 1.776 -3.399 -3.248 1.00 0.00 C ATOM 21 CD LYS A 2 0.748 -3.659 -4.349 1.00 0.00 C ATOM 22 CE LYS A 2 -0.467 -4.411 -3.897 1.00 0.00 C ATOM 23 NZ LYS A 2 -1.504 -4.187 -4.940 1.00 0.00 N ATOM 0 HA LYS A 2 3.380 -2.047 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.187 -1.665 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.449 -2.880 -4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.295 -4.315 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.303 -3.008 -2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.434 -2.703 -4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.228 -4.218 -5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.249 -5.473 -3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.808 -4.053 -2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.192 -3.485 -4.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.052 -3.837 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.993 -5.082 -5.141 1.00 0.00 H new ATOM 37 N LEU A 3 5.832 -2.178 -2.236 1.00 0.00 N ATOM 38 CA LEU A 3 7.314 -2.229 -2.488 1.00 0.00 C ATOM 39 C LEU A 3 7.605 -3.369 -3.468 1.00 0.00 C ATOM 40 O LEU A 3 7.462 -4.529 -3.126 1.00 0.00 O ATOM 41 CB LEU A 3 8.017 -2.458 -1.132 1.00 0.00 C ATOM 42 CG LEU A 3 9.576 -2.433 -1.240 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.131 -2.212 0.144 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.136 -3.756 -1.707 1.00 0.00 C ATOM 0 H LEU A 3 5.528 -2.590 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 3 7.681 -1.301 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.695 -1.691 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.702 -3.418 -0.723 1.00 0.00 H new ATOM 0 HG LEU A 3 9.847 -1.652 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.220 -2.190 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.764 -1.263 0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.811 -3.023 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.222 -3.690 -1.767 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.858 -4.538 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.732 -3.995 -2.691 1.00 0.00 H new ATOM 56 N ILE A 4 8.022 -3.023 -4.654 1.00 0.00 N ATOM 57 CA ILE A 4 8.317 -4.083 -5.671 1.00 0.00 C ATOM 58 C ILE A 4 9.829 -4.291 -5.867 1.00 0.00 C ATOM 59 O ILE A 4 10.216 -5.230 -6.542 1.00 0.00 O ATOM 60 CB ILE A 4 7.618 -3.661 -6.966 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.194 -2.329 -7.475 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.138 -3.502 -6.715 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.865 -2.648 -8.783 1.00 0.00 C ATOM 0 H ILE A 4 8.172 -2.063 -4.966 1.00 0.00 H new ATOM 0 HA ILE A 4 7.942 -5.050 -5.335 1.00 0.00 H new ATOM 0 HB ILE A 4 7.783 -4.431 -7.720 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.406 -1.588 -7.610 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.905 -1.912 -6.762 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.643 -3.202 -7.638 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.723 -4.450 -6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.978 -2.739 -5.953 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.298 -1.739 -9.201 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.653 -3.383 -8.618 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.131 -3.054 -9.479 1.00 0.00 H new ATOM 75 N GLY A 5 10.630 -3.428 -5.289 1.00 0.00 N ATOM 76 CA GLY A 5 12.117 -3.573 -5.432 1.00 0.00 C ATOM 77 C GLY A 5 12.803 -2.523 -4.557 1.00 0.00 C ATOM 78 O GLY A 5 12.163 -1.752 -3.870 1.00 0.00 O ATOM 0 H GLY A 5 10.323 -2.634 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.429 -4.574 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.410 -3.445 -6.474 1.00 0.00 H new ATOM 82 N SER A 6 14.101 -2.494 -4.600 1.00 0.00 N ATOM 83 CA SER A 6 14.904 -1.529 -3.789 1.00 0.00 C ATOM 84 C SER A 6 15.207 -0.284 -4.636 1.00 0.00 C ATOM 85 O SER A 6 14.725 -0.148 -5.743 1.00 0.00 O ATOM 86 CB SER A 6 16.215 -2.238 -3.378 1.00 0.00 C ATOM 87 OG SER A 6 16.955 -1.358 -2.548 1.00 0.00 O ATOM 0 H SER A 6 14.661 -3.118 -5.181 1.00 0.00 H new ATOM 0 HA SER A 6 14.359 -1.214 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.996 -3.165 -2.848 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.795 -2.505 -4.261 1.00 0.00 H new ATOM 0 HG SER A 6 16.339 -0.836 -1.993 1.00 0.00 H new ATOM 93 N CYS A 7 16.004 0.597 -4.098 1.00 0.00 N ATOM 94 CA CYS A 7 16.365 1.843 -4.833 1.00 0.00 C ATOM 95 C CYS A 7 17.805 2.272 -4.484 1.00 0.00 C ATOM 96 O CYS A 7 18.174 3.404 -4.710 1.00 0.00 O ATOM 97 CB CYS A 7 15.336 2.952 -4.465 1.00 0.00 C ATOM 98 SG CYS A 7 15.495 4.542 -5.316 1.00 0.00 S ATOM 0 H CYS A 7 16.424 0.507 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 7 16.331 1.669 -5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.336 2.563 -4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.405 3.134 -3.393 1.00 0.00 H new ATOM 103 N VAL A 8 18.584 1.358 -3.956 1.00 0.00 N ATOM 104 CA VAL A 8 20.000 1.714 -3.594 1.00 0.00 C ATOM 105 C VAL A 8 20.928 1.576 -4.835 1.00 0.00 C ATOM 106 O VAL A 8 20.738 2.269 -5.813 1.00 0.00 O ATOM 107 CB VAL A 8 20.465 0.760 -2.442 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.761 1.265 -1.846 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.433 0.670 -1.345 1.00 0.00 C ATOM 0 H VAL A 8 18.310 0.395 -3.761 1.00 0.00 H new ATOM 0 HA VAL A 8 20.053 2.750 -3.258 1.00 0.00 H new ATOM 0 HB VAL A 8 20.605 -0.231 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.078 0.597 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.529 1.296 -2.619 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.610 2.267 -1.444 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.790 -0.000 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.263 1.661 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.499 0.285 -1.755 1.00 0.00 H new ATOM 119 N TRP A 9 21.910 0.704 -4.804 1.00 0.00 N ATOM 120 CA TRP A 9 22.839 0.534 -5.973 1.00 0.00 C ATOM 121 C TRP A 9 23.809 -0.630 -5.719 1.00 0.00 C ATOM 122 O TRP A 9 24.891 -0.436 -5.204 1.00 0.00 O ATOM 123 CB TRP A 9 23.630 1.846 -6.186 1.00 0.00 C ATOM 124 CG TRP A 9 24.651 1.653 -7.313 1.00 0.00 C ATOM 125 CD1 TRP A 9 25.978 1.449 -7.122 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.389 1.653 -8.634 1.00 0.00 C ATOM 127 NE1 TRP A 9 26.439 1.340 -8.353 1.00 0.00 N ATOM 128 CE2 TRP A 9 25.564 1.448 -9.342 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.185 1.815 -9.306 1.00 0.00 C ATOM 130 CZ2 TRP A 9 25.538 1.408 -10.736 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.152 1.776 -10.699 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.331 1.573 -11.413 1.00 0.00 C ATOM 0 H TRP A 9 22.111 0.096 -4.010 1.00 0.00 H new ATOM 0 HA TRP A 9 22.257 0.308 -6.867 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.947 2.658 -6.435 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.139 2.129 -5.265 1.00 0.00 H new ATOM 0 HD1 TRP A 9 26.523 1.390 -6.191 1.00 0.00 H new ATOM 0 HE1 TRP A 9 27.429 1.179 -8.536 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.273 1.971 -8.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 26.452 1.249 -11.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 22.216 1.903 -11.223 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.310 1.543 -12.492 1.00 0.00 H new ATOM 143 N GLY A 10 23.405 -1.819 -6.081 1.00 0.00 N ATOM 144 CA GLY A 10 24.292 -3.007 -5.866 1.00 0.00 C ATOM 145 C GLY A 10 23.500 -4.209 -5.347 1.00 0.00 C ATOM 146 O GLY A 10 23.954 -5.334 -5.417 1.00 0.00 O ATOM 0 H GLY A 10 22.504 -2.022 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.783 -3.270 -6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.078 -2.752 -5.155 1.00 0.00 H new ATOM 150 N ALA A 11 22.320 -3.959 -4.840 1.00 0.00 N ATOM 151 CA ALA A 11 21.481 -5.081 -4.307 1.00 0.00 C ATOM 152 C ALA A 11 20.800 -5.807 -5.478 1.00 0.00 C ATOM 153 O ALA A 11 20.563 -5.223 -6.519 1.00 0.00 O ATOM 154 CB ALA A 11 20.430 -4.500 -3.392 1.00 0.00 C ATOM 0 H ALA A 11 21.900 -3.032 -4.771 1.00 0.00 H new ATOM 0 HA ALA A 11 22.102 -5.789 -3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.809 -5.303 -2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.914 -3.974 -2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.806 -3.802 -3.951 1.00 0.00 H new ATOM 160 N VAL A 12 20.459 -7.051 -5.286 1.00 0.00 N ATOM 161 CA VAL A 12 19.799 -7.821 -6.388 1.00 0.00 C ATOM 162 C VAL A 12 18.273 -7.574 -6.401 1.00 0.00 C ATOM 163 O VAL A 12 17.478 -8.478 -6.536 1.00 0.00 O ATOM 164 CB VAL A 12 20.201 -9.314 -6.141 1.00 0.00 C ATOM 165 CG1 VAL A 12 19.632 -9.840 -4.844 1.00 0.00 C ATOM 166 CG2 VAL A 12 19.822 -10.210 -7.298 1.00 0.00 C ATOM 0 H VAL A 12 20.606 -7.569 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 12 20.124 -7.508 -7.380 1.00 0.00 H new ATOM 0 HB VAL A 12 21.288 -9.330 -6.061 1.00 0.00 H new ATOM 0 HG11 VAL A 12 19.933 -10.879 -4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.007 -9.243 -4.013 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.544 -9.779 -4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 12 20.122 -11.235 -7.078 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.743 -10.172 -7.449 1.00 0.00 H new ATOM 0 HG23 VAL A 12 20.327 -9.870 -8.202 1.00 0.00 H new ATOM 176 N ASN A 13 17.905 -6.330 -6.251 1.00 0.00 N ATOM 177 CA ASN A 13 16.447 -5.965 -6.249 1.00 0.00 C ATOM 178 C ASN A 13 16.210 -4.514 -6.665 1.00 0.00 C ATOM 179 O ASN A 13 15.111 -4.035 -6.508 1.00 0.00 O ATOM 180 CB ASN A 13 15.815 -6.115 -4.848 1.00 0.00 C ATOM 181 CG ASN A 13 15.489 -7.549 -4.460 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.918 -8.310 -5.208 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.815 -7.977 -3.285 1.00 0.00 N ATOM 0 H ASN A 13 18.546 -5.546 -6.129 1.00 0.00 H new ATOM 0 HA ASN A 13 15.990 -6.651 -6.962 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.497 -5.696 -4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.900 -5.523 -4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.590 -8.933 -3.010 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.297 -7.359 -2.633 1.00 0.00 H new ATOM 190 N TYR A 14 17.197 -3.833 -7.177 1.00 0.00 N ATOM 191 CA TYR A 14 16.991 -2.403 -7.581 1.00 0.00 C ATOM 192 C TYR A 14 16.206 -2.363 -8.902 1.00 0.00 C ATOM 193 O TYR A 14 16.398 -3.213 -9.746 1.00 0.00 O ATOM 194 CB TYR A 14 18.374 -1.772 -7.756 1.00 0.00 C ATOM 195 CG TYR A 14 18.317 -0.309 -8.227 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.202 0.728 -7.325 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.378 -0.017 -9.576 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.146 2.046 -7.746 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.324 1.290 -10.002 1.00 0.00 C ATOM 200 CZ TYR A 14 18.210 2.325 -9.101 1.00 0.00 C ATOM 201 OH TYR A 14 18.166 3.615 -9.579 1.00 0.00 O ATOM 0 H TYR A 14 18.136 -4.198 -7.335 1.00 0.00 H new ATOM 0 HA TYR A 14 16.425 -1.853 -6.829 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.911 -1.821 -6.809 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.945 -2.357 -8.477 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.155 0.508 -6.269 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.468 -0.816 -10.297 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.054 2.846 -7.027 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.372 1.507 -11.059 1.00 0.00 H new ATOM 0 HH TYR A 14 18.225 3.604 -10.557 1.00 0.00 H new ATOM 211 N THR A 15 15.359 -1.391 -9.054 1.00 0.00 N ATOM 212 CA THR A 15 14.540 -1.238 -10.285 1.00 0.00 C ATOM 213 C THR A 15 14.999 -0.062 -11.146 1.00 0.00 C ATOM 214 O THR A 15 14.759 1.065 -10.761 1.00 0.00 O ATOM 215 CB THR A 15 13.122 -0.975 -9.885 1.00 0.00 C ATOM 216 OG1 THR A 15 13.226 0.038 -8.885 1.00 0.00 O ATOM 217 CG2 THR A 15 12.485 -2.171 -9.226 1.00 0.00 C ATOM 0 H THR A 15 15.194 -0.670 -8.351 1.00 0.00 H new ATOM 0 HA THR A 15 14.645 -2.155 -10.864 1.00 0.00 H new ATOM 0 HB THR A 15 12.523 -0.715 -10.758 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.836 0.740 -9.193 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.457 -1.932 -8.954 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.491 -3.013 -9.918 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.046 -2.434 -8.329 1.00 0.00 H new ATOM 225 N SER A 16 15.620 -0.310 -12.265 1.00 0.00 N ATOM 226 CA SER A 16 16.070 0.828 -13.140 1.00 0.00 C ATOM 227 C SER A 16 14.826 1.655 -13.526 1.00 0.00 C ATOM 228 O SER A 16 14.864 2.866 -13.613 1.00 0.00 O ATOM 229 CB SER A 16 16.737 0.241 -14.392 1.00 0.00 C ATOM 230 OG SER A 16 17.219 1.367 -15.112 1.00 0.00 O ATOM 0 H SER A 16 15.838 -1.242 -12.617 1.00 0.00 H new ATOM 0 HA SER A 16 16.784 1.470 -12.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.549 -0.435 -14.126 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.026 -0.333 -14.986 1.00 0.00 H new ATOM 0 HG SER A 16 17.663 1.065 -15.932 1.00 0.00 H new ATOM 236 N ASP A 17 13.744 0.959 -13.753 1.00 0.00 N ATOM 237 CA ASP A 17 12.478 1.659 -14.127 1.00 0.00 C ATOM 238 C ASP A 17 11.382 1.178 -13.174 1.00 0.00 C ATOM 239 O ASP A 17 10.694 0.205 -13.421 1.00 0.00 O ATOM 240 CB ASP A 17 12.022 1.348 -15.555 1.00 0.00 C ATOM 241 CG ASP A 17 10.816 2.255 -15.907 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.173 2.823 -15.021 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.596 2.324 -17.102 1.00 0.00 O ATOM 0 H ASP A 17 13.680 -0.057 -13.697 1.00 0.00 H new ATOM 0 HA ASP A 17 12.660 2.732 -14.062 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.839 1.518 -16.257 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.741 0.298 -15.641 1.00 0.00 H new ATOM 248 N CYS A 18 11.251 1.876 -12.085 1.00 0.00 N ATOM 249 CA CYS A 18 10.223 1.528 -11.062 1.00 0.00 C ATOM 250 C CYS A 18 8.845 1.286 -11.703 1.00 0.00 C ATOM 251 O CYS A 18 8.234 0.251 -11.522 1.00 0.00 O ATOM 252 CB CYS A 18 10.152 2.655 -10.090 1.00 0.00 C ATOM 253 SG CYS A 18 9.578 2.295 -8.417 1.00 0.00 S ATOM 0 H CYS A 18 11.822 2.689 -11.854 1.00 0.00 H new ATOM 0 HA CYS A 18 10.505 0.602 -10.561 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.147 3.094 -10.015 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.497 3.418 -10.511 1.00 0.00 H new ATOM 258 N ASN A 19 8.374 2.248 -12.459 1.00 0.00 N ATOM 259 CA ASN A 19 7.036 2.072 -13.108 1.00 0.00 C ATOM 260 C ASN A 19 7.131 0.962 -14.163 1.00 0.00 C ATOM 261 O ASN A 19 6.174 0.252 -14.375 1.00 0.00 O ATOM 262 CB ASN A 19 6.592 3.366 -13.801 1.00 0.00 C ATOM 263 CG ASN A 19 5.149 3.250 -14.334 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.448 2.145 -14.247 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.623 4.208 -14.860 1.00 0.00 N flip ATOM 0 H ASN A 19 8.847 3.131 -12.653 1.00 0.00 H new ATOM 0 HA ASN A 19 6.310 1.813 -12.338 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.657 4.198 -13.099 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.269 3.591 -14.625 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.134 5.086 -14.947 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.669 4.135 -15.215 1.00 0.00 H new ATOM 272 N GLY A 20 8.255 0.833 -14.806 1.00 0.00 N ATOM 273 CA GLY A 20 8.427 -0.230 -15.849 1.00 0.00 C ATOM 274 C GLY A 20 8.090 -1.568 -15.193 1.00 0.00 C ATOM 275 O GLY A 20 7.259 -2.327 -15.656 1.00 0.00 O ATOM 0 H GLY A 20 9.074 1.422 -14.656 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.772 -0.043 -16.700 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.449 -0.234 -16.228 1.00 0.00 H new ATOM 279 N GLU A 21 8.746 -1.828 -14.100 1.00 0.00 N ATOM 280 CA GLU A 21 8.510 -3.096 -13.354 1.00 0.00 C ATOM 281 C GLU A 21 7.069 -3.121 -12.834 1.00 0.00 C ATOM 282 O GLU A 21 6.348 -4.079 -13.033 1.00 0.00 O ATOM 283 CB GLU A 21 9.512 -3.133 -12.193 1.00 0.00 C ATOM 284 CG GLU A 21 9.996 -4.583 -11.928 1.00 0.00 C ATOM 285 CD GLU A 21 11.007 -4.936 -13.034 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.716 -4.633 -14.172 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.036 -5.494 -12.719 1.00 0.00 O ATOM 0 H GLU A 21 9.444 -1.210 -13.686 1.00 0.00 H new ATOM 0 HA GLU A 21 8.649 -3.967 -13.994 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.366 -2.496 -12.424 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.048 -2.730 -11.293 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.460 -4.660 -10.944 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.156 -5.277 -11.939 1.00 0.00 H new ATOM 294 N CYS A 22 6.682 -2.059 -12.176 1.00 0.00 N ATOM 295 CA CYS A 22 5.295 -1.956 -11.614 1.00 0.00 C ATOM 296 C CYS A 22 4.266 -2.341 -12.692 1.00 0.00 C ATOM 297 O CYS A 22 3.405 -3.175 -12.484 1.00 0.00 O ATOM 298 CB CYS A 22 5.075 -0.523 -11.135 1.00 0.00 C ATOM 299 SG CYS A 22 3.826 -0.343 -9.842 1.00 0.00 S ATOM 0 H CYS A 22 7.273 -1.247 -12.000 1.00 0.00 H new ATOM 0 HA CYS A 22 5.171 -2.640 -10.774 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.021 -0.129 -10.765 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.786 0.091 -11.988 1.00 0.00 H new ATOM 304 N LYS A 23 4.375 -1.724 -13.842 1.00 0.00 N ATOM 305 CA LYS A 23 3.432 -2.032 -14.966 1.00 0.00 C ATOM 306 C LYS A 23 3.627 -3.511 -15.300 1.00 0.00 C ATOM 307 O LYS A 23 2.678 -4.223 -15.559 1.00 0.00 O ATOM 308 CB LYS A 23 3.762 -1.151 -16.217 1.00 0.00 C ATOM 309 CG LYS A 23 2.782 0.044 -16.217 1.00 0.00 C ATOM 310 CD LYS A 23 3.113 1.149 -17.264 1.00 0.00 C ATOM 311 CE LYS A 23 2.816 0.755 -18.752 1.00 0.00 C ATOM 312 NZ LYS A 23 3.919 -0.047 -19.377 1.00 0.00 N ATOM 0 H LYS A 23 5.079 -1.017 -14.054 1.00 0.00 H new ATOM 0 HA LYS A 23 2.402 -1.820 -14.681 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.793 -0.801 -16.178 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.658 -1.732 -17.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.775 -0.328 -16.406 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.775 0.492 -15.224 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.542 2.045 -17.019 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.168 1.409 -17.175 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.890 0.182 -18.792 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.656 1.661 -19.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.928 0.116 -20.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.832 0.244 -18.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.763 -1.058 -19.188 1.00 0.00 H new ATOM 326 N ARG A 24 4.861 -3.947 -15.296 1.00 0.00 N ATOM 327 CA ARG A 24 5.167 -5.375 -15.593 1.00 0.00 C ATOM 328 C ARG A 24 4.430 -6.257 -14.549 1.00 0.00 C ATOM 329 O ARG A 24 4.135 -7.408 -14.807 1.00 0.00 O ATOM 330 CB ARG A 24 6.717 -5.567 -15.500 1.00 0.00 C ATOM 331 CG ARG A 24 7.252 -6.371 -16.704 1.00 0.00 C ATOM 332 CD ARG A 24 8.698 -6.910 -16.438 1.00 0.00 C ATOM 333 NE ARG A 24 9.682 -5.790 -16.245 1.00 0.00 N ATOM 334 CZ ARG A 24 10.773 -5.661 -16.952 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.674 -5.720 -18.244 1.00 0.00 N ATOM 336 NH2 ARG A 24 11.909 -5.479 -16.338 1.00 0.00 N ATOM 0 H ARG A 24 5.676 -3.367 -15.097 1.00 0.00 H new ATOM 0 HA ARG A 24 4.834 -5.662 -16.591 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.205 -4.593 -15.463 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.967 -6.084 -14.574 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.583 -7.207 -16.911 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.256 -5.739 -17.592 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.692 -7.546 -15.553 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.014 -7.532 -17.275 1.00 0.00 H new ATOM 0 HE ARG A 24 9.488 -5.095 -15.525 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.763 -5.863 -18.680 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.507 -5.623 -18.824 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.937 -5.439 -15.319 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.769 -5.377 -16.877 1.00 0.00 H new ATOM 350 N ARG A 25 4.150 -5.699 -13.397 1.00 0.00 N ATOM 351 CA ARG A 25 3.444 -6.484 -12.337 1.00 0.00 C ATOM 352 C ARG A 25 1.928 -6.279 -12.429 1.00 0.00 C ATOM 353 O ARG A 25 1.195 -6.630 -11.525 1.00 0.00 O ATOM 354 CB ARG A 25 3.929 -6.025 -10.938 1.00 0.00 C ATOM 355 CG ARG A 25 5.466 -5.840 -10.872 1.00 0.00 C ATOM 356 CD ARG A 25 5.968 -5.903 -9.400 1.00 0.00 C ATOM 357 NE ARG A 25 7.427 -6.292 -9.371 1.00 0.00 N ATOM 358 CZ ARG A 25 7.822 -7.361 -8.731 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.298 -8.480 -9.146 1.00 0.00 N ATOM 360 NH2 ARG A 25 8.688 -7.286 -7.744 1.00 0.00 N ATOM 0 H ARG A 25 4.379 -4.737 -13.145 1.00 0.00 H new ATOM 0 HA ARG A 25 3.670 -7.540 -12.485 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.442 -5.085 -10.679 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.623 -6.759 -10.192 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.956 -6.615 -11.461 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.741 -4.882 -11.314 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.831 -4.935 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.379 -6.626 -8.836 1.00 0.00 H new ATOM 0 HE ARG A 25 8.112 -5.714 -9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.632 -8.476 -9.918 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.554 -9.360 -8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.065 -6.381 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.982 -8.133 -7.258 1.00 0.00 H new ATOM 374 N GLY A 26 1.468 -5.711 -13.510 1.00 0.00 N ATOM 375 CA GLY A 26 0.001 -5.478 -13.670 1.00 0.00 C ATOM 376 C GLY A 26 -0.433 -4.341 -12.738 1.00 0.00 C ATOM 377 O GLY A 26 -1.612 -4.114 -12.554 1.00 0.00 O ATOM 0 H GLY A 26 2.044 -5.397 -14.291 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.228 -5.224 -14.705 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.552 -6.388 -13.435 1.00 0.00 H new ATOM 381 N TYR A 27 0.519 -3.637 -12.176 1.00 0.00 N ATOM 382 CA TYR A 27 0.163 -2.517 -11.250 1.00 0.00 C ATOM 383 C TYR A 27 -0.148 -1.253 -12.075 1.00 0.00 C ATOM 384 O TYR A 27 -0.228 -1.308 -13.283 1.00 0.00 O ATOM 385 CB TYR A 27 1.371 -2.330 -10.335 1.00 0.00 C ATOM 386 CG TYR A 27 1.703 -3.602 -9.514 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.909 -4.746 -9.497 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.845 -3.599 -8.743 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.257 -5.843 -8.733 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.180 -4.700 -7.986 1.00 0.00 C ATOM 391 CZ TYR A 27 2.403 -5.825 -7.969 1.00 0.00 C ATOM 392 OH TYR A 27 2.805 -6.894 -7.189 1.00 0.00 O ATOM 0 H TYR A 27 1.518 -3.787 -12.316 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.725 -2.725 -10.654 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.237 -2.054 -10.936 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.180 -1.502 -9.653 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.007 -4.776 -10.090 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.482 -2.727 -8.732 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.627 -6.720 -8.735 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.080 -4.674 -7.390 1.00 0.00 H new ATOM 0 HH TYR A 27 3.643 -6.669 -6.733 1.00 0.00 H new ATOM 402 N LYS A 28 -0.313 -0.142 -11.411 1.00 0.00 N ATOM 403 CA LYS A 28 -0.624 1.146 -12.113 1.00 0.00 C ATOM 404 C LYS A 28 0.649 1.994 -12.319 1.00 0.00 C ATOM 405 O LYS A 28 0.777 2.714 -13.293 1.00 0.00 O ATOM 406 CB LYS A 28 -1.699 1.869 -11.226 1.00 0.00 C ATOM 407 CG LYS A 28 -1.146 2.087 -9.779 1.00 0.00 C ATOM 408 CD LYS A 28 -2.251 2.361 -8.709 1.00 0.00 C ATOM 409 CE LYS A 28 -2.829 3.815 -8.810 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.156 4.327 -7.434 1.00 0.00 N ATOM 0 H LYS A 28 -0.245 -0.066 -10.396 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.012 0.977 -13.118 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.963 2.828 -11.671 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.611 1.273 -11.189 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.578 1.205 -9.482 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.450 2.926 -9.790 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.060 1.641 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.836 2.206 -7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.104 4.472 -9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.724 3.819 -9.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.178 4.503 -7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.877 3.619 -6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.639 5.213 -7.261 1.00 0.00 H new ATOM 424 N GLY A 29 1.577 1.900 -11.404 1.00 0.00 N ATOM 425 CA GLY A 29 2.843 2.691 -11.531 1.00 0.00 C ATOM 426 C GLY A 29 3.584 2.722 -10.199 1.00 0.00 C ATOM 427 O GLY A 29 3.010 2.355 -9.193 1.00 0.00 O ATOM 0 H GLY A 29 1.516 1.311 -10.574 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.479 2.251 -12.299 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.614 3.707 -11.851 1.00 0.00 H new ATOM 431 N GLY A 30 4.824 3.149 -10.197 1.00 0.00 N ATOM 432 CA GLY A 30 5.608 3.199 -8.933 1.00 0.00 C ATOM 433 C GLY A 30 6.797 4.129 -9.105 1.00 0.00 C ATOM 434 O GLY A 30 6.965 4.738 -10.143 1.00 0.00 O ATOM 0 H GLY A 30 5.326 3.467 -11.026 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.977 3.547 -8.116 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.951 2.199 -8.667 1.00 0.00 H new ATOM 438 N HIS A 31 7.604 4.234 -8.090 1.00 0.00 N ATOM 439 CA HIS A 31 8.818 5.132 -8.123 1.00 0.00 C ATOM 440 C HIS A 31 9.582 5.019 -6.796 1.00 0.00 C ATOM 441 O HIS A 31 9.125 4.384 -5.863 1.00 0.00 O ATOM 442 CB HIS A 31 8.384 6.603 -8.277 1.00 0.00 C ATOM 443 CG HIS A 31 7.042 6.716 -7.523 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.872 6.556 -8.090 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.795 6.946 -6.169 1.00 0.00 C ATOM 446 CE1 HIS A 31 4.924 6.665 -7.205 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.491 6.897 -6.055 1.00 0.00 N ATOM 0 H HIS A 31 7.481 3.728 -7.213 1.00 0.00 H new ATOM 0 HA HIS A 31 9.445 4.827 -8.961 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.129 7.278 -7.856 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.268 6.870 -9.327 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.519 7.125 -5.388 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.863 6.579 -7.390 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.985 7.024 -5.179 1.00 0.00 H new ATOM 456 N CYS A 32 10.721 5.654 -6.727 1.00 0.00 N ATOM 457 CA CYS A 32 11.509 5.591 -5.459 1.00 0.00 C ATOM 458 C CYS A 32 10.833 6.524 -4.436 1.00 0.00 C ATOM 459 O CYS A 32 9.993 7.331 -4.796 1.00 0.00 O ATOM 460 CB CYS A 32 12.932 6.046 -5.753 1.00 0.00 C ATOM 461 SG CYS A 32 14.178 5.814 -4.464 1.00 0.00 S ATOM 0 H CYS A 32 11.136 6.205 -7.479 1.00 0.00 H new ATOM 0 HA CYS A 32 11.543 4.579 -5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.273 5.522 -6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.899 7.107 -5.999 1.00 0.00 H new ATOM 504 N ALA A 36 17.801 8.731 0.863 1.00 0.00 N ATOM 505 CA ALA A 36 18.882 8.565 -0.164 1.00 0.00 C ATOM 506 C ALA A 36 18.495 7.517 -1.238 1.00 0.00 C ATOM 507 O ALA A 36 19.344 6.823 -1.755 1.00 0.00 O ATOM 508 CB ALA A 36 20.145 8.149 0.553 1.00 0.00 C ATOM 0 HA ALA A 36 19.033 9.509 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.949 8.021 -0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.425 8.918 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.974 7.208 1.075 1.00 0.00 H new ATOM 514 N ASN A 37 17.222 7.430 -1.558 1.00 0.00 N ATOM 515 CA ASN A 37 16.774 6.434 -2.601 1.00 0.00 C ATOM 516 C ASN A 37 17.173 5.015 -2.171 1.00 0.00 C ATOM 517 O ASN A 37 18.247 4.554 -2.491 1.00 0.00 O ATOM 518 CB ASN A 37 17.453 6.771 -3.955 1.00 0.00 C ATOM 519 CG ASN A 37 17.402 8.272 -4.179 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.349 8.872 -4.216 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.510 8.936 -4.330 1.00 0.00 N ATOM 0 H ASN A 37 16.478 7.997 -1.150 1.00 0.00 H new ATOM 0 HA ASN A 37 15.690 6.486 -2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.487 6.427 -3.953 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.946 6.252 -4.769 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.484 9.945 -4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.405 8.448 -4.302 1.00 0.00 H new ATOM 528 N VAL A 38 16.325 4.347 -1.437 1.00 0.00 N ATOM 529 CA VAL A 38 16.652 2.954 -0.987 1.00 0.00 C ATOM 530 C VAL A 38 15.547 1.942 -1.343 1.00 0.00 C ATOM 531 O VAL A 38 15.827 0.768 -1.505 1.00 0.00 O ATOM 532 CB VAL A 38 16.906 2.970 0.562 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.242 3.615 0.861 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.835 3.741 1.297 1.00 0.00 C ATOM 0 H VAL A 38 15.420 4.701 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 38 17.548 2.628 -1.515 1.00 0.00 H new ATOM 0 HB VAL A 38 16.893 1.934 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.410 3.622 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.036 3.050 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.244 4.639 0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 38 16.047 3.729 2.366 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.820 4.771 0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.864 3.280 1.114 1.00 0.00 H new ATOM 544 N ASN A 39 14.318 2.383 -1.450 1.00 0.00 N ATOM 545 CA ASN A 39 13.211 1.438 -1.798 1.00 0.00 C ATOM 546 C ASN A 39 12.306 2.007 -2.900 1.00 0.00 C ATOM 547 O ASN A 39 12.029 3.194 -2.910 1.00 0.00 O ATOM 548 CB ASN A 39 12.377 1.148 -0.516 1.00 0.00 C ATOM 549 CG ASN A 39 13.038 0.040 0.329 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.294 -1.045 -0.148 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.340 0.224 1.582 1.00 0.00 N ATOM 0 H ASN A 39 14.034 3.353 -1.312 1.00 0.00 H new ATOM 0 HA ASN A 39 13.647 0.515 -2.181 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.285 2.058 0.077 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.367 0.846 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.773 -0.528 2.118 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.144 1.120 2.028 1.00 0.00 H new ATOM 558 N CYS A 40 11.847 1.162 -3.793 1.00 0.00 N ATOM 559 CA CYS A 40 10.962 1.660 -4.889 1.00 0.00 C ATOM 560 C CYS A 40 9.561 1.135 -4.571 1.00 0.00 C ATOM 561 O CYS A 40 9.316 -0.059 -4.533 1.00 0.00 O ATOM 562 CB CYS A 40 11.449 1.148 -6.256 1.00 0.00 C ATOM 563 SG CYS A 40 11.344 2.488 -7.466 1.00 0.00 S ATOM 0 H CYS A 40 12.045 0.162 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 40 10.970 2.748 -4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.476 0.791 -6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.841 0.303 -6.578 1.00 0.00 H new ATOM 568 N TRP A 41 8.662 2.055 -4.376 1.00 0.00 N ATOM 569 CA TRP A 41 7.258 1.682 -4.031 1.00 0.00 C ATOM 570 C TRP A 41 6.325 1.876 -5.217 1.00 0.00 C ATOM 571 O TRP A 41 6.602 2.644 -6.113 1.00 0.00 O ATOM 572 CB TRP A 41 6.779 2.564 -2.871 1.00 0.00 C ATOM 573 CG TRP A 41 7.863 2.631 -1.795 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.959 3.444 -1.831 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.890 1.887 -0.677 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.586 3.132 -0.715 1.00 0.00 N ATOM 577 CE2 TRP A 41 9.027 2.206 0.051 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.998 0.923 -0.205 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.282 1.559 1.255 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.253 0.276 1.003 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.397 0.594 1.734 1.00 0.00 C ATOM 0 H TRP A 41 8.837 3.058 -4.440 1.00 0.00 H new ATOM 0 HA TRP A 41 7.242 0.629 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.550 3.566 -3.234 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.859 2.160 -2.450 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.242 4.163 -2.586 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.462 3.583 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.113 0.679 -0.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.168 1.805 1.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.565 -0.471 1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.597 0.094 2.670 1.00 0.00 H new ATOM 592 N CYS A 42 5.224 1.185 -5.203 1.00 0.00 N ATOM 593 CA CYS A 42 4.227 1.293 -6.304 1.00 0.00 C ATOM 594 C CYS A 42 2.956 1.926 -5.756 1.00 0.00 C ATOM 595 O CYS A 42 2.795 2.049 -4.567 1.00 0.00 O ATOM 596 CB CYS A 42 3.908 -0.103 -6.846 1.00 0.00 C ATOM 597 SG CYS A 42 4.898 -0.790 -8.190 1.00 0.00 S ATOM 0 H CYS A 42 4.966 0.536 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 42 4.631 1.907 -7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.968 -0.799 -6.009 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.870 -0.094 -7.178 1.00 0.00 H new ATOM 602 N GLU A 43 2.072 2.307 -6.621 1.00 0.00 N ATOM 603 CA GLU A 43 0.785 2.934 -6.205 1.00 0.00 C ATOM 604 C GLU A 43 -0.284 1.868 -5.900 1.00 0.00 C ATOM 605 O GLU A 43 -1.161 2.074 -5.083 1.00 0.00 O ATOM 606 CB GLU A 43 0.341 3.828 -7.366 1.00 0.00 C ATOM 607 CG GLU A 43 0.874 5.279 -7.343 1.00 0.00 C ATOM 608 CD GLU A 43 -0.307 6.210 -7.036 1.00 0.00 C ATOM 609 OE1 GLU A 43 -1.214 6.252 -7.863 1.00 0.00 O ATOM 610 OE2 GLU A 43 -0.240 6.813 -5.985 1.00 0.00 O ATOM 0 H GLU A 43 2.185 2.210 -7.630 1.00 0.00 H new ATOM 0 HA GLU A 43 0.917 3.511 -5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.655 3.361 -8.299 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.748 3.862 -7.377 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.652 5.388 -6.587 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.323 5.536 -8.302 1.00 0.00 H new ATOM 617 N THR A 44 -0.194 0.765 -6.585 1.00 0.00 N ATOM 618 CA THR A 44 -1.185 -0.334 -6.371 1.00 0.00 C ATOM 619 C THR A 44 -1.188 -0.857 -4.905 1.00 0.00 C ATOM 620 O THR A 44 -0.302 -0.480 -4.152 1.00 0.00 O ATOM 621 CB THR A 44 -0.824 -1.455 -7.354 1.00 0.00 C ATOM 622 OG1 THR A 44 -1.587 -2.602 -7.024 1.00 0.00 O ATOM 623 CG2 THR A 44 0.631 -1.813 -7.210 1.00 0.00 C ATOM 624 OXT THR A 44 -2.088 -1.644 -4.618 1.00 0.00 O ATOM 0 H THR A 44 0.522 0.573 -7.285 1.00 0.00 H new ATOM 0 HA THR A 44 -2.194 0.039 -6.549 1.00 0.00 H new ATOM 0 HB THR A 44 -1.026 -1.122 -8.372 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.369 -3.329 -7.644 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.881 -2.610 -7.911 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.244 -0.937 -7.423 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.823 -2.152 -6.192 1.00 0.00 H new