USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 168:sc= 0.413 (180deg=0.337) USER MOD Single : A 4 SER OG : rot 96:sc= 0.872 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc=-0.00356 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.107 X(o=0.11,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.023 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.388 1.373 -5.930 1.00 0.00 N ATOM 2 CA CYS A 1 4.983 0.112 -5.389 1.00 0.00 C ATOM 3 C CYS A 1 4.174 -1.049 -5.968 1.00 0.00 C ATOM 4 O CYS A 1 4.735 -2.006 -6.466 1.00 0.00 O ATOM 5 CB CYS A 1 4.881 0.122 -3.861 1.00 0.00 C ATOM 6 SG CYS A 1 6.327 0.573 -2.875 1.00 0.00 S ATOM 0 H3 CYS A 1 4.771 2.188 -5.410 1.00 0.00 H new ATOM 0 HA CYS A 1 6.034 0.016 -5.661 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.076 0.806 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.570 -0.875 -3.548 1.00 0.00 H new ATOM 11 N GLY A 2 2.871 -0.915 -5.881 1.00 0.00 N ATOM 12 CA GLY A 2 1.962 -1.964 -6.404 1.00 0.00 C ATOM 13 C GLY A 2 0.664 -1.313 -6.877 1.00 0.00 C ATOM 14 O GLY A 2 0.547 -0.940 -8.028 1.00 0.00 O ATOM 0 H GLY A 2 2.401 -0.111 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.437 -2.496 -7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.752 -2.700 -5.628 1.00 0.00 H new ATOM 18 N GLU A 3 -0.256 -1.191 -5.952 1.00 0.00 N ATOM 19 CA GLU A 3 -1.602 -0.585 -6.224 1.00 0.00 C ATOM 20 C GLU A 3 -2.511 -0.693 -4.990 1.00 0.00 C ATOM 21 O GLU A 3 -2.055 -0.994 -3.903 1.00 0.00 O ATOM 22 CB GLU A 3 -2.291 -1.316 -7.402 1.00 0.00 C ATOM 23 CG GLU A 3 -3.046 -0.304 -8.301 1.00 0.00 C ATOM 24 CD GLU A 3 -4.322 -0.961 -8.853 1.00 0.00 C ATOM 25 OE1 GLU A 3 -5.261 -1.050 -8.077 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.287 -1.338 -10.013 1.00 0.00 O ATOM 0 H GLU A 3 -0.127 -1.496 -4.987 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.447 0.465 -6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.546 -1.850 -7.992 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.988 -2.061 -7.018 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.302 0.587 -7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.405 0.018 -9.122 1.00 0.00 H new ATOM 33 N SER A 4 -3.780 -0.449 -5.221 1.00 0.00 N ATOM 34 CA SER A 4 -4.821 -0.500 -4.153 1.00 0.00 C ATOM 35 C SER A 4 -4.702 -1.677 -3.186 1.00 0.00 C ATOM 36 O SER A 4 -4.296 -2.771 -3.528 1.00 0.00 O ATOM 37 CB SER A 4 -6.209 -0.536 -4.806 1.00 0.00 C ATOM 38 OG SER A 4 -6.176 0.453 -5.829 1.00 0.00 O ATOM 0 H SER A 4 -4.146 -0.208 -6.142 1.00 0.00 H new ATOM 0 HA SER A 4 -4.669 0.397 -3.553 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.422 -1.521 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.991 -0.321 -4.078 1.00 0.00 H new ATOM 0 HG SER A 4 -5.962 0.030 -6.686 1.00 0.00 H new ATOM 44 N CYS A 5 -5.091 -1.345 -1.987 1.00 0.00 N ATOM 45 CA CYS A 5 -5.087 -2.271 -0.828 1.00 0.00 C ATOM 46 C CYS A 5 -6.422 -2.109 -0.082 1.00 0.00 C ATOM 47 O CYS A 5 -6.476 -2.030 1.131 1.00 0.00 O ATOM 48 CB CYS A 5 -3.871 -1.878 0.022 1.00 0.00 C ATOM 49 SG CYS A 5 -3.396 -0.134 -0.102 1.00 0.00 S ATOM 0 H CYS A 5 -5.431 -0.411 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.003 -3.322 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.084 -2.110 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.022 -2.494 -0.275 1.00 0.00 H new ATOM 54 N VAL A 6 -7.471 -2.068 -0.862 1.00 0.00 N ATOM 55 CA VAL A 6 -8.847 -1.915 -0.303 1.00 0.00 C ATOM 56 C VAL A 6 -9.349 -3.276 0.197 1.00 0.00 C ATOM 57 O VAL A 6 -9.540 -3.470 1.382 1.00 0.00 O ATOM 58 CB VAL A 6 -9.760 -1.352 -1.427 1.00 0.00 C ATOM 59 CG1 VAL A 6 -11.209 -1.192 -0.911 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.224 0.030 -1.858 1.00 0.00 C ATOM 0 H VAL A 6 -7.431 -2.135 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.854 -1.228 0.543 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.758 -2.042 -2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.838 -0.797 -1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.592 -2.162 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.220 -0.504 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.857 0.436 -2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.232 0.706 -1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.204 -0.075 -2.229 1.00 0.00 H new ATOM 70 N TRP A 7 -9.540 -4.173 -0.735 1.00 0.00 N ATOM 71 CA TRP A 7 -10.025 -5.544 -0.415 1.00 0.00 C ATOM 72 C TRP A 7 -8.980 -6.334 0.384 1.00 0.00 C ATOM 73 O TRP A 7 -9.308 -6.979 1.362 1.00 0.00 O ATOM 74 CB TRP A 7 -10.342 -6.245 -1.741 1.00 0.00 C ATOM 75 CG TRP A 7 -11.329 -7.392 -1.493 1.00 0.00 C ATOM 76 CD1 TRP A 7 -11.003 -8.716 -1.403 1.00 0.00 C ATOM 77 CD2 TRP A 7 -12.675 -7.264 -1.323 1.00 0.00 C ATOM 78 NE1 TRP A 7 -12.150 -9.314 -1.186 1.00 0.00 N ATOM 79 CE2 TRP A 7 -13.210 -8.536 -1.121 1.00 0.00 C ATOM 80 CE3 TRP A 7 -13.515 -6.150 -1.322 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -14.579 -8.694 -0.920 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -14.884 -6.309 -1.119 1.00 0.00 C ATOM 83 CH2 TRP A 7 -15.416 -7.582 -0.918 1.00 0.00 C ATOM 0 H TRP A 7 -9.375 -4.006 -1.728 1.00 0.00 H new ATOM 0 HA TRP A 7 -10.917 -5.487 0.209 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.767 -5.533 -2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -9.426 -6.630 -2.188 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -10.025 -9.167 -1.490 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -12.217 -10.326 -1.074 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -13.104 -5.164 -1.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -14.991 -9.680 -0.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -15.533 -5.446 -1.117 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -16.477 -7.705 -0.761 1.00 0.00 H new ATOM 94 N ILE A 8 -7.755 -6.251 -0.072 1.00 0.00 N ATOM 95 CA ILE A 8 -6.611 -6.948 0.573 1.00 0.00 C ATOM 96 C ILE A 8 -5.601 -5.909 1.096 1.00 0.00 C ATOM 97 O ILE A 8 -5.680 -4.757 0.720 1.00 0.00 O ATOM 98 CB ILE A 8 -5.924 -7.875 -0.465 1.00 0.00 C ATOM 99 CG1 ILE A 8 -5.560 -7.118 -1.793 1.00 0.00 C ATOM 100 CG2 ILE A 8 -6.779 -9.146 -0.705 1.00 0.00 C ATOM 101 CD1 ILE A 8 -6.748 -6.977 -2.776 1.00 0.00 C ATOM 0 H ILE A 8 -7.497 -5.707 -0.896 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.972 -7.547 1.410 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.970 -8.200 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.187 -6.125 -1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.748 -7.648 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.283 -9.785 -1.435 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.895 -9.689 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.761 -8.858 -1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.420 -6.444 -3.669 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.108 -7.967 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.553 -6.420 -2.296 1.00 0.00 H new ATOM 113 N PRO A 9 -4.680 -6.317 1.941 1.00 0.00 N ATOM 114 CA PRO A 9 -3.473 -5.502 2.269 1.00 0.00 C ATOM 115 C PRO A 9 -2.473 -5.553 1.095 1.00 0.00 C ATOM 116 O PRO A 9 -2.780 -6.072 0.039 1.00 0.00 O ATOM 117 CB PRO A 9 -2.914 -6.115 3.551 1.00 0.00 C ATOM 118 CG PRO A 9 -3.510 -7.532 3.654 1.00 0.00 C ATOM 119 CD PRO A 9 -4.706 -7.613 2.687 1.00 0.00 C ATOM 0 HA PRO A 9 -3.695 -4.446 2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.825 -6.153 3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.187 -5.515 4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.761 -8.281 3.398 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.830 -7.738 4.675 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.611 -8.462 2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.644 -7.740 3.227 1.00 0.00 H new ATOM 127 N CYS A 10 -1.304 -5.008 1.321 1.00 0.00 N ATOM 128 CA CYS A 10 -0.240 -4.994 0.267 1.00 0.00 C ATOM 129 C CYS A 10 0.400 -6.398 0.162 1.00 0.00 C ATOM 130 O CYS A 10 -0.118 -7.357 0.700 1.00 0.00 O ATOM 131 CB CYS A 10 0.821 -3.969 0.649 1.00 0.00 C ATOM 132 SG CYS A 10 0.358 -2.268 1.068 1.00 0.00 S ATOM 0 H CYS A 10 -1.037 -4.567 2.201 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.674 -4.728 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.364 -4.373 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.527 -3.914 -0.180 1.00 0.00 H new ATOM 137 N ILE A 11 1.509 -6.470 -0.534 1.00 0.00 N ATOM 138 CA ILE A 11 2.243 -7.759 -0.723 1.00 0.00 C ATOM 139 C ILE A 11 3.743 -7.504 -0.535 1.00 0.00 C ATOM 140 O ILE A 11 4.379 -8.113 0.304 1.00 0.00 O ATOM 141 CB ILE A 11 1.993 -8.324 -2.157 1.00 0.00 C ATOM 142 CG1 ILE A 11 1.548 -7.219 -3.168 1.00 0.00 C ATOM 143 CG2 ILE A 11 0.927 -9.444 -2.091 1.00 0.00 C ATOM 144 CD1 ILE A 11 1.978 -7.619 -4.593 1.00 0.00 C ATOM 0 H ILE A 11 1.946 -5.669 -0.990 1.00 0.00 H new ATOM 0 HA ILE A 11 1.886 -8.486 0.007 1.00 0.00 H new ATOM 0 HB ILE A 11 2.938 -8.725 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.467 -7.088 -3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.995 -6.263 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.752 -9.839 -3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.280 -10.245 -1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.003 -9.038 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.667 -6.847 -5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.062 -7.727 -4.629 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.510 -8.566 -4.862 1.00 0.00 H new ATOM 156 N SER A 12 4.251 -6.602 -1.336 1.00 0.00 N ATOM 157 CA SER A 12 5.693 -6.226 -1.295 1.00 0.00 C ATOM 158 C SER A 12 6.106 -5.686 0.085 1.00 0.00 C ATOM 159 O SER A 12 6.620 -6.433 0.895 1.00 0.00 O ATOM 160 CB SER A 12 5.934 -5.174 -2.400 1.00 0.00 C ATOM 161 OG SER A 12 5.620 -5.856 -3.605 1.00 0.00 O ATOM 0 H SER A 12 3.708 -6.097 -2.036 1.00 0.00 H new ATOM 0 HA SER A 12 6.308 -7.109 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.300 -4.298 -2.261 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.966 -4.824 -2.398 1.00 0.00 H new ATOM 0 HG SER A 12 5.746 -5.251 -4.366 1.00 0.00 H new ATOM 167 N ALA A 13 5.873 -4.413 0.308 1.00 0.00 N ATOM 168 CA ALA A 13 6.221 -3.734 1.603 1.00 0.00 C ATOM 169 C ALA A 13 7.743 -3.624 1.829 1.00 0.00 C ATOM 170 O ALA A 13 8.177 -2.870 2.679 1.00 0.00 O ATOM 171 CB ALA A 13 5.582 -4.512 2.783 1.00 0.00 C ATOM 0 H ALA A 13 5.441 -3.794 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 13 5.826 -2.719 1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.834 -4.020 3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.499 -4.531 2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.963 -5.533 2.795 1.00 0.00 H new ATOM 177 N ALA A 14 8.508 -4.374 1.069 1.00 0.00 N ATOM 178 CA ALA A 14 10.000 -4.353 1.193 1.00 0.00 C ATOM 179 C ALA A 14 10.509 -2.988 0.723 1.00 0.00 C ATOM 180 O ALA A 14 11.472 -2.462 1.249 1.00 0.00 O ATOM 181 CB ALA A 14 10.584 -5.470 0.320 1.00 0.00 C ATOM 0 H ALA A 14 8.153 -5.011 0.356 1.00 0.00 H new ATOM 0 HA ALA A 14 10.305 -4.514 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.671 -5.465 0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.199 -6.433 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.298 -5.307 -0.719 1.00 0.00 H new ATOM 187 N LEU A 15 9.825 -2.464 -0.265 1.00 0.00 N ATOM 188 CA LEU A 15 10.175 -1.134 -0.848 1.00 0.00 C ATOM 189 C LEU A 15 9.916 -0.008 0.175 1.00 0.00 C ATOM 190 O LEU A 15 10.231 1.139 -0.077 1.00 0.00 O ATOM 191 CB LEU A 15 9.317 -0.913 -2.116 1.00 0.00 C ATOM 192 CG LEU A 15 10.093 -1.370 -3.381 1.00 0.00 C ATOM 193 CD1 LEU A 15 9.089 -1.796 -4.476 1.00 0.00 C ATOM 194 CD2 LEU A 15 10.955 -0.199 -3.908 1.00 0.00 C ATOM 0 H LEU A 15 9.020 -2.915 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 15 11.234 -1.114 -1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.384 -1.470 -2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.052 0.141 -2.205 1.00 0.00 H new ATOM 0 HG LEU A 15 10.736 -2.213 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.634 -2.117 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.477 -2.620 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.447 -0.952 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.500 -0.519 -4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.310 0.642 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.663 0.107 -3.138 1.00 0.00 H new ATOM 206 N GLY A 16 9.348 -0.382 1.296 1.00 0.00 N ATOM 207 CA GLY A 16 9.030 0.583 2.382 1.00 0.00 C ATOM 208 C GLY A 16 7.696 1.280 2.097 1.00 0.00 C ATOM 209 O GLY A 16 7.446 2.368 2.581 1.00 0.00 O ATOM 0 H GLY A 16 9.086 -1.346 1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.979 0.062 3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.825 1.324 2.464 1.00 0.00 H new ATOM 213 N CYS A 17 6.877 0.621 1.313 1.00 0.00 N ATOM 214 CA CYS A 17 5.544 1.186 0.952 1.00 0.00 C ATOM 215 C CYS A 17 4.565 1.148 2.132 1.00 0.00 C ATOM 216 O CYS A 17 4.747 0.410 3.081 1.00 0.00 O ATOM 217 CB CYS A 17 4.955 0.386 -0.224 1.00 0.00 C ATOM 218 SG CYS A 17 6.077 -0.598 -1.249 1.00 0.00 S ATOM 0 H CYS A 17 7.079 -0.292 0.906 1.00 0.00 H new ATOM 0 HA CYS A 17 5.688 2.230 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.198 -0.287 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.440 1.089 -0.878 1.00 0.00 H new ATOM 223 N SER A 18 3.553 1.968 2.010 1.00 0.00 N ATOM 224 CA SER A 18 2.488 2.080 3.052 1.00 0.00 C ATOM 225 C SER A 18 1.168 2.348 2.328 1.00 0.00 C ATOM 226 O SER A 18 1.105 3.197 1.458 1.00 0.00 O ATOM 227 CB SER A 18 2.819 3.247 3.998 1.00 0.00 C ATOM 228 OG SER A 18 4.017 2.841 4.641 1.00 0.00 O ATOM 0 H SER A 18 3.417 2.583 1.207 1.00 0.00 H new ATOM 0 HA SER A 18 2.419 1.167 3.643 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.957 4.179 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.018 3.417 4.717 1.00 0.00 H new ATOM 0 HG SER A 18 4.303 3.537 5.269 1.00 0.00 H new ATOM 234 N CYS A 19 0.151 1.614 2.707 1.00 0.00 N ATOM 235 CA CYS A 19 -1.183 1.796 2.064 1.00 0.00 C ATOM 236 C CYS A 19 -1.808 3.129 2.489 1.00 0.00 C ATOM 237 O CYS A 19 -2.181 3.316 3.630 1.00 0.00 O ATOM 238 CB CYS A 19 -2.094 0.634 2.467 1.00 0.00 C ATOM 239 SG CYS A 19 -3.742 0.659 1.721 1.00 0.00 S ATOM 0 H CYS A 19 0.189 0.898 3.433 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.062 1.809 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.604 -0.302 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.203 0.637 3.552 1.00 0.00 H new ATOM 244 N LYS A 20 -1.889 4.012 1.526 1.00 0.00 N ATOM 245 CA LYS A 20 -2.468 5.370 1.747 1.00 0.00 C ATOM 246 C LYS A 20 -3.345 5.724 0.539 1.00 0.00 C ATOM 247 O LYS A 20 -2.923 5.594 -0.595 1.00 0.00 O ATOM 248 CB LYS A 20 -1.317 6.390 1.895 1.00 0.00 C ATOM 249 CG LYS A 20 -0.502 6.068 3.172 1.00 0.00 C ATOM 250 CD LYS A 20 0.446 7.240 3.500 1.00 0.00 C ATOM 251 CE LYS A 20 1.184 6.936 4.819 1.00 0.00 C ATOM 252 NZ LYS A 20 1.731 8.194 5.400 1.00 0.00 N ATOM 0 H LYS A 20 -1.569 3.842 0.572 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.074 5.390 2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.670 6.353 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.719 7.402 1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.177 5.890 4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.073 5.154 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.163 7.381 2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.119 8.167 3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.501 6.466 5.527 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.993 6.228 4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.227 7.979 6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.397 8.626 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.952 8.856 5.590 1.00 0.00 H new ATOM 266 N ASN A 21 -4.544 6.162 0.837 1.00 0.00 N ATOM 267 CA ASN A 21 -5.538 6.555 -0.211 1.00 0.00 C ATOM 268 C ASN A 21 -5.752 5.422 -1.235 1.00 0.00 C ATOM 269 O ASN A 21 -5.411 5.548 -2.396 1.00 0.00 O ATOM 270 CB ASN A 21 -5.026 7.850 -0.908 1.00 0.00 C ATOM 271 CG ASN A 21 -6.193 8.535 -1.634 1.00 0.00 C ATOM 272 OD1 ASN A 21 -6.866 9.388 -1.089 1.00 0.00 O ATOM 273 ND2 ASN A 21 -6.464 8.192 -2.864 1.00 0.00 N ATOM 0 H ASN A 21 -4.885 6.266 1.793 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.505 6.743 0.255 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.595 8.527 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.235 7.606 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.235 8.639 -3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.905 7.477 -3.329 1.00 0.00 H new ATOM 280 N LYS A 22 -6.318 4.349 -0.735 1.00 0.00 N ATOM 281 CA LYS A 22 -6.628 3.117 -1.541 1.00 0.00 C ATOM 282 C LYS A 22 -5.582 2.774 -2.624 1.00 0.00 C ATOM 283 O LYS A 22 -5.919 2.357 -3.715 1.00 0.00 O ATOM 284 CB LYS A 22 -8.041 3.308 -2.188 1.00 0.00 C ATOM 285 CG LYS A 22 -8.098 4.563 -3.102 1.00 0.00 C ATOM 286 CD LYS A 22 -9.349 4.507 -4.003 1.00 0.00 C ATOM 287 CE LYS A 22 -9.053 3.666 -5.259 1.00 0.00 C ATOM 288 NZ LYS A 22 -10.247 3.661 -6.149 1.00 0.00 N ATOM 0 H LYS A 22 -6.591 4.272 0.245 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.606 2.268 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.295 2.423 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.791 3.398 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.120 5.466 -2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.200 4.616 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.185 4.074 -3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.646 5.515 -4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.193 4.076 -5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.795 2.646 -4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.046 3.093 -6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.057 3.251 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.473 4.636 -6.432 1.00 0.00 H new ATOM 302 N VAL A 23 -4.336 2.975 -2.269 1.00 0.00 N ATOM 303 CA VAL A 23 -3.183 2.707 -3.163 1.00 0.00 C ATOM 304 C VAL A 23 -1.995 2.331 -2.251 1.00 0.00 C ATOM 305 O VAL A 23 -1.792 2.991 -1.250 1.00 0.00 O ATOM 306 CB VAL A 23 -2.947 4.011 -3.979 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.505 4.113 -4.446 1.00 0.00 C ATOM 308 CG2 VAL A 23 -3.876 4.042 -5.218 1.00 0.00 C ATOM 0 H VAL A 23 -4.068 3.331 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.335 1.890 -3.868 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.169 4.854 -3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.371 5.034 -5.013 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.842 4.120 -3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.266 3.259 -5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.702 4.959 -5.781 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.665 3.181 -5.853 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.916 4.008 -4.894 1.00 0.00 H new ATOM 318 N CYS A 24 -1.246 1.307 -2.601 1.00 0.00 N ATOM 319 CA CYS A 24 -0.080 0.910 -1.737 1.00 0.00 C ATOM 320 C CYS A 24 1.230 1.368 -2.382 1.00 0.00 C ATOM 321 O CYS A 24 1.918 0.594 -3.021 1.00 0.00 O ATOM 322 CB CYS A 24 -0.033 -0.629 -1.544 1.00 0.00 C ATOM 323 SG CYS A 24 1.243 -1.157 -0.371 1.00 0.00 S ATOM 0 H CYS A 24 -1.387 0.736 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.204 1.388 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.006 -0.976 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.148 -1.105 -2.508 1.00 0.00 H new ATOM 328 N TYR A 25 1.521 2.631 -2.179 1.00 0.00 N ATOM 329 CA TYR A 25 2.756 3.280 -2.727 1.00 0.00 C ATOM 330 C TYR A 25 3.684 3.699 -1.583 1.00 0.00 C ATOM 331 O TYR A 25 3.304 3.669 -0.428 1.00 0.00 O ATOM 332 CB TYR A 25 2.364 4.524 -3.526 1.00 0.00 C ATOM 333 CG TYR A 25 1.634 4.207 -4.850 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.372 2.921 -5.299 1.00 0.00 C ATOM 335 CD2 TYR A 25 1.209 5.266 -5.626 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.706 2.705 -6.484 1.00 0.00 C ATOM 337 CE2 TYR A 25 0.542 5.051 -6.812 1.00 0.00 C ATOM 338 CZ TYR A 25 0.284 3.769 -7.251 1.00 0.00 C ATOM 339 OH TYR A 25 -0.383 3.552 -8.439 1.00 0.00 O ATOM 0 H TYR A 25 0.931 3.261 -1.636 1.00 0.00 H new ATOM 0 HA TYR A 25 3.273 2.568 -3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.723 5.154 -2.909 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.262 5.102 -3.746 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.696 2.076 -4.710 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.402 6.277 -5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.513 1.695 -6.815 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.218 5.894 -7.404 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.608 4.413 -8.850 1.00 0.00 H new ATOM 349 N ARG A 26 4.881 4.084 -1.953 1.00 0.00 N ATOM 350 CA ARG A 26 5.898 4.527 -0.949 1.00 0.00 C ATOM 351 C ARG A 26 5.824 6.059 -0.848 1.00 0.00 C ATOM 352 O ARG A 26 6.827 6.747 -0.785 1.00 0.00 O ATOM 353 CB ARG A 26 7.292 4.054 -1.430 1.00 0.00 C ATOM 354 CG ARG A 26 8.229 3.816 -0.222 1.00 0.00 C ATOM 355 CD ARG A 26 9.649 4.283 -0.575 1.00 0.00 C ATOM 356 NE ARG A 26 9.634 5.778 -0.656 1.00 0.00 N ATOM 357 CZ ARG A 26 10.524 6.446 -1.348 1.00 0.00 C ATOM 358 NH1 ARG A 26 11.474 5.826 -1.996 1.00 0.00 N ATOM 359 NH2 ARG A 26 10.426 7.747 -1.365 1.00 0.00 N ATOM 0 H ARG A 26 5.200 4.110 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 26 5.713 4.102 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.192 3.135 -2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.727 4.801 -2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.862 4.359 0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.238 2.759 0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.360 3.949 0.181 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.967 3.852 -1.524 1.00 0.00 H new ATOM 0 HE ARG A 26 8.908 6.293 -0.157 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.530 4.808 -1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.159 6.360 -2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.676 8.209 -0.851 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.100 8.302 -1.892 1.00 0.00 H new ATOM 373 N ASN A 27 4.600 6.533 -0.837 1.00 0.00 N ATOM 374 CA ASN A 27 4.300 7.995 -0.744 1.00 0.00 C ATOM 375 C ASN A 27 4.994 8.786 -1.867 1.00 0.00 C ATOM 376 O ASN A 27 5.522 9.860 -1.647 1.00 0.00 O ATOM 377 CB ASN A 27 4.756 8.491 0.659 1.00 0.00 C ATOM 378 CG ASN A 27 3.984 9.761 1.033 1.00 0.00 C ATOM 379 OD1 ASN A 27 4.488 10.862 0.940 1.00 0.00 O ATOM 380 ND2 ASN A 27 2.755 9.649 1.460 1.00 0.00 N ATOM 0 H ASN A 27 3.769 5.943 -0.891 1.00 0.00 H new ATOM 0 HA ASN A 27 3.230 8.159 -0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.582 7.715 1.404 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.827 8.693 0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.225 10.483 1.713 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.325 8.728 1.541 1.00 0.00 H new ATOM 387 N GLY A 28 4.965 8.219 -3.049 1.00 0.00 N ATOM 388 CA GLY A 28 5.603 8.888 -4.218 1.00 0.00 C ATOM 389 C GLY A 28 5.869 7.950 -5.401 1.00 0.00 C ATOM 390 O GLY A 28 5.761 8.368 -6.537 1.00 0.00 O ATOM 0 H GLY A 28 4.526 7.321 -3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.962 9.705 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.546 9.332 -3.900 1.00 0.00 H new ATOM 394 N ILE A 29 6.208 6.718 -5.105 1.00 0.00 N ATOM 395 CA ILE A 29 6.497 5.716 -6.181 1.00 0.00 C ATOM 396 C ILE A 29 5.380 4.651 -6.228 1.00 0.00 C ATOM 397 O ILE A 29 4.926 4.220 -5.185 1.00 0.00 O ATOM 398 CB ILE A 29 7.890 5.071 -5.876 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.470 4.431 -7.167 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.788 4.002 -4.758 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.942 4.029 -6.954 1.00 0.00 C ATOM 0 H ILE A 29 6.298 6.360 -4.154 1.00 0.00 H new ATOM 0 HA ILE A 29 6.526 6.196 -7.159 1.00 0.00 H new ATOM 0 HB ILE A 29 8.556 5.860 -5.527 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.883 3.554 -7.441 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.395 5.136 -7.995 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.773 3.575 -4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.415 4.465 -3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.104 3.213 -5.070 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.333 3.582 -7.868 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.528 4.913 -6.703 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.008 3.307 -6.140 1.00 0.00 H new ATOM 413 N PRO A 30 4.957 4.247 -7.405 1.00 0.00 N ATOM 414 CA PRO A 30 4.011 3.110 -7.539 1.00 0.00 C ATOM 415 C PRO A 30 4.703 1.806 -7.124 1.00 0.00 C ATOM 416 O PRO A 30 5.484 1.246 -7.870 1.00 0.00 O ATOM 417 CB PRO A 30 3.566 3.105 -9.004 1.00 0.00 C ATOM 418 CG PRO A 30 4.466 4.101 -9.758 1.00 0.00 C ATOM 419 CD PRO A 30 5.332 4.841 -8.724 1.00 0.00 C ATOM 0 HA PRO A 30 3.141 3.206 -6.889 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.657 2.106 -9.430 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.518 3.393 -9.089 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.096 3.576 -10.476 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.860 4.809 -10.323 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.394 4.705 -8.930 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.138 5.913 -8.743 1.00 0.00 H new TER 427 PRO A 30