USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.55! C(o=-3.5!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.847 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.58) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.262 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.147 3.772 3.693 1.00 0.00 N HETATM 2 CA PCA A 1 -10.594 5.093 3.385 1.00 0.00 C HETATM 3 CB PCA A 1 -10.063 5.520 4.773 1.00 0.00 C HETATM 4 CG PCA A 1 -10.310 4.487 5.767 1.00 0.00 C HETATM 5 CD PCA A 1 -11.023 3.378 4.988 1.00 0.00 C HETATM 6 OE PCA A 1 -11.410 2.316 5.475 1.00 0.00 O HETATM 7 C PCA A 1 -9.463 5.028 2.353 1.00 0.00 C HETATM 8 O PCA A 1 -9.336 5.922 1.510 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.908 3.869 4.395 1.00 0.00 H new HETATM 0 HA PCA A 1 -11.316 5.778 2.940 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -8.994 5.721 4.711 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.545 6.448 5.081 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.380 4.129 6.208 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.928 4.860 6.584 1.00 0.00 H new ATOM 15 N GLY A 2 -8.649 3.966 2.429 1.00 0.00 N ATOM 16 CA GLY A 2 -7.538 3.790 1.504 1.00 0.00 C ATOM 17 C GLY A 2 -6.217 4.263 2.081 1.00 0.00 C ATOM 18 O GLY A 2 -5.487 5.016 1.430 1.00 0.00 O ATOM 0 H GLY A 2 -8.744 3.223 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.457 2.737 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.745 4.338 0.585 1.00 0.00 H new ATOM 22 N CYS A 3 -5.916 3.815 3.307 1.00 0.00 N ATOM 23 CA CYS A 3 -4.679 4.184 3.996 1.00 0.00 C ATOM 24 C CYS A 3 -4.087 2.972 4.714 1.00 0.00 C ATOM 25 O CYS A 3 -4.683 2.446 5.663 1.00 0.00 O ATOM 26 CB CYS A 3 -4.938 5.318 5.000 1.00 0.00 C ATOM 27 SG CYS A 3 -3.527 6.445 5.257 1.00 0.00 S ATOM 0 H CYS A 3 -6.520 3.192 3.843 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.964 4.535 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.793 5.901 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.215 4.880 5.959 1.00 0.00 H new ATOM 32 N ALA A 4 -2.921 2.527 4.242 1.00 0.00 N ATOM 33 CA ALA A 4 -2.229 1.383 4.833 1.00 0.00 C ATOM 34 C ALA A 4 -0.886 1.804 5.424 1.00 0.00 C ATOM 35 O ALA A 4 -0.241 2.729 4.918 1.00 0.00 O ATOM 36 CB ALA A 4 -2.036 0.287 3.797 1.00 0.00 C ATOM 0 H ALA A 4 -2.435 2.945 3.448 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.847 0.992 5.642 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.519 -0.558 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.008 -0.039 3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.442 0.671 2.968 1.00 0.00 H new ATOM 42 N PHE A 5 -0.473 1.117 6.495 1.00 0.00 N ATOM 43 CA PHE A 5 0.795 1.405 7.175 1.00 0.00 C ATOM 44 C PHE A 5 1.921 0.517 6.623 1.00 0.00 C ATOM 45 O PHE A 5 1.657 -0.431 5.876 1.00 0.00 O ATOM 46 CB PHE A 5 0.627 1.191 8.689 1.00 0.00 C ATOM 47 CG PHE A 5 1.565 2.011 9.537 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.259 3.322 9.868 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.750 1.465 10.007 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.116 4.073 10.649 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.611 2.213 10.788 1.00 0.00 C ATOM 52 CZ PHE A 5 3.294 3.519 11.110 1.00 0.00 C ATOM 0 H PHE A 5 -1.003 0.352 6.912 1.00 0.00 H new ATOM 0 HA PHE A 5 1.069 2.444 6.991 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.399 1.431 8.967 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.780 0.136 8.915 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.339 3.762 9.511 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.003 0.444 9.760 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.865 5.093 10.899 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.532 1.777 11.147 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.966 4.105 11.720 1.00 0.00 H new ATOM 62 N GLU A 6 3.178 0.831 6.997 1.00 0.00 N ATOM 63 CA GLU A 6 4.353 0.066 6.544 1.00 0.00 C ATOM 64 C GLU A 6 4.295 -1.380 7.045 1.00 0.00 C ATOM 65 O GLU A 6 3.950 -1.636 8.202 1.00 0.00 O ATOM 66 CB GLU A 6 5.649 0.741 7.019 1.00 0.00 C ATOM 67 CG GLU A 6 6.903 0.289 6.274 1.00 0.00 C ATOM 68 CD GLU A 6 8.182 0.787 6.920 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.513 0.311 8.026 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.855 1.649 6.317 1.00 0.00 O ATOM 0 H GLU A 6 3.404 1.612 7.613 1.00 0.00 H new ATOM 0 HA GLU A 6 4.344 0.050 5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.544 1.820 6.908 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.780 0.541 8.082 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.923 -0.800 6.232 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.858 0.647 5.245 1.00 0.00 H new ATOM 77 N GLY A 7 4.639 -2.308 6.149 1.00 0.00 N ATOM 78 CA GLY A 7 4.619 -3.732 6.474 1.00 0.00 C ATOM 79 C GLY A 7 3.238 -4.360 6.316 1.00 0.00 C ATOM 80 O GLY A 7 3.086 -5.576 6.462 1.00 0.00 O ATOM 0 H GLY A 7 4.934 -2.097 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.326 -4.256 5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.959 -3.870 7.500 1.00 0.00 H new ATOM 84 N GLU A 8 2.237 -3.519 6.016 1.00 0.00 N ATOM 85 CA GLU A 8 0.855 -3.967 5.834 1.00 0.00 C ATOM 86 C GLU A 8 0.566 -4.248 4.355 1.00 0.00 C ATOM 87 O GLU A 8 1.248 -3.718 3.471 1.00 0.00 O ATOM 88 CB GLU A 8 -0.114 -2.904 6.376 1.00 0.00 C ATOM 89 CG GLU A 8 -1.468 -3.455 6.803 1.00 0.00 C ATOM 90 CD GLU A 8 -2.374 -2.388 7.385 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.128 -1.762 6.611 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.331 -2.179 8.616 1.00 0.00 O ATOM 0 H GLU A 8 2.365 -2.514 5.894 1.00 0.00 H new ATOM 0 HA GLU A 8 0.713 -4.894 6.389 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.349 -2.407 7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.268 -2.144 5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.957 -3.913 5.943 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.319 -4.243 7.542 1.00 0.00 H new ATOM 99 N SER A 9 -0.449 -5.082 4.105 1.00 0.00 N ATOM 100 CA SER A 9 -0.841 -5.446 2.746 1.00 0.00 C ATOM 101 C SER A 9 -2.008 -4.583 2.260 1.00 0.00 C ATOM 102 O SER A 9 -3.110 -4.636 2.820 1.00 0.00 O ATOM 103 CB SER A 9 -1.210 -6.934 2.681 1.00 0.00 C ATOM 104 OG SER A 9 -1.386 -7.365 1.342 1.00 0.00 O ATOM 0 H SER A 9 -1.015 -5.518 4.833 1.00 0.00 H new ATOM 0 HA SER A 9 0.008 -5.265 2.087 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.427 -7.526 3.155 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.127 -7.108 3.244 1.00 0.00 H new ATOM 0 HG SER A 9 -1.619 -8.317 1.333 1.00 0.00 H new ATOM 110 N CYS A 10 -1.746 -3.781 1.222 1.00 0.00 N ATOM 111 CA CYS A 10 -2.762 -2.904 0.639 1.00 0.00 C ATOM 112 C CYS A 10 -3.010 -3.267 -0.825 1.00 0.00 C ATOM 113 O CYS A 10 -2.124 -3.804 -1.498 1.00 0.00 O ATOM 114 CB CYS A 10 -2.344 -1.428 0.770 1.00 0.00 C ATOM 115 SG CYS A 10 -1.306 -0.791 -0.590 1.00 0.00 S ATOM 0 H CYS A 10 -0.834 -3.723 0.768 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.693 -3.045 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.244 -0.817 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.803 -1.302 1.708 1.00 0.00 H new ATOM 120 N ASN A 11 -4.215 -2.960 -1.307 1.00 0.00 N ATOM 121 CA ASN A 11 -4.603 -3.239 -2.691 1.00 0.00 C ATOM 122 C ASN A 11 -4.501 -1.971 -3.519 1.00 0.00 C ATOM 123 O ASN A 11 -4.899 -0.901 -3.068 1.00 0.00 O ATOM 124 CB ASN A 11 -6.031 -3.787 -2.762 1.00 0.00 C ATOM 125 CG ASN A 11 -6.262 -4.964 -1.832 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.120 -2.251 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.471 -4.667 -0.555 1.00 0.00 N ATOM 0 H ASN A 11 -4.946 -2.514 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.925 -3.993 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.732 -2.991 -2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.246 -4.092 -3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.624 -5.413 0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.479 -3.693 -0.253 1.00 0.00 H new ATOM 134 N VAL A 12 -3.981 -2.096 -4.734 1.00 0.00 N ATOM 135 CA VAL A 12 -3.824 -0.933 -5.617 1.00 0.00 C ATOM 136 C VAL A 12 -5.056 -0.756 -6.522 1.00 0.00 C ATOM 137 O VAL A 12 -4.994 -0.081 -7.557 1.00 0.00 O ATOM 138 CB VAL A 12 -2.525 -1.018 -6.477 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.288 -1.071 -5.584 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.551 -2.211 -7.432 1.00 0.00 C ATOM 0 H VAL A 12 -3.662 -2.979 -5.133 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.734 -0.058 -4.973 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.478 -0.114 -7.084 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.394 -1.130 -6.204 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.244 -0.172 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.341 -1.949 -4.940 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.628 -2.233 -8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.642 -3.134 -6.859 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.402 -2.118 -8.107 1.00 0.00 H new ATOM 150 N GLU A 13 -6.177 -1.351 -6.100 1.00 0.00 N ATOM 151 CA GLU A 13 -7.417 -1.307 -6.863 1.00 0.00 C ATOM 152 C GLU A 13 -8.498 -0.494 -6.147 1.00 0.00 C ATOM 153 O GLU A 13 -9.355 0.111 -6.798 1.00 0.00 O ATOM 154 CB GLU A 13 -7.927 -2.739 -7.095 1.00 0.00 C ATOM 155 CG GLU A 13 -6.976 -3.648 -7.875 1.00 0.00 C ATOM 156 CD GLU A 13 -7.054 -3.437 -9.378 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.298 -2.590 -9.897 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.870 -4.120 -10.032 1.00 0.00 O ATOM 0 H GLU A 13 -6.245 -1.872 -5.226 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.206 -0.820 -7.815 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.130 -3.197 -6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.876 -2.688 -7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.954 -3.468 -7.541 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.208 -4.688 -7.647 1.00 0.00 H new ATOM 165 N PHE A 14 -8.450 -0.481 -4.802 1.00 0.00 N ATOM 166 CA PHE A 14 -9.452 0.226 -3.984 1.00 0.00 C ATOM 167 C PHE A 14 -8.863 0.754 -2.668 1.00 0.00 C ATOM 168 O PHE A 14 -9.119 1.903 -2.292 1.00 0.00 O ATOM 169 CB PHE A 14 -10.653 -0.704 -3.693 1.00 0.00 C ATOM 170 CG PHE A 14 -10.255 -2.117 -3.360 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.055 -3.047 -4.368 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.042 -2.500 -2.049 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.655 -4.331 -4.073 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.632 -3.781 -1.748 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.439 -4.697 -2.762 1.00 0.00 C ATOM 0 H PHE A 14 -7.727 -0.953 -4.259 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.788 1.089 -4.558 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.228 -0.292 -2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.311 -0.716 -4.562 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.215 -2.761 -5.397 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.199 -1.788 -1.252 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.511 -5.049 -4.867 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.462 -4.067 -0.721 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.118 -5.701 -2.528 1.00 0.00 H new ATOM 185 N TYR A 15 -8.079 -0.086 -1.975 1.00 0.00 N ATOM 186 CA TYR A 15 -7.463 0.291 -0.693 1.00 0.00 C ATOM 187 C TYR A 15 -5.920 0.324 -0.798 1.00 0.00 C ATOM 188 O TYR A 15 -5.239 -0.583 -0.303 1.00 0.00 O ATOM 189 CB TYR A 15 -7.909 -0.681 0.414 1.00 0.00 C ATOM 190 CG TYR A 15 -7.746 -0.141 1.826 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.212 2.490 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.820 0.435 2.493 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.381 0.277 3.775 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.683 0.926 3.778 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.462 0.844 4.414 1.00 0.00 C ATOM 196 OH TYR A 15 -7.324 1.332 5.693 1.00 0.00 O ATOM 0 H TYR A 15 -7.856 -1.033 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.798 1.296 -0.438 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.956 -0.938 0.255 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.337 -1.604 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.673 -0.656 1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.778 0.500 1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.426 0.215 4.276 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.528 1.372 4.281 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.439 1.741 5.793 1.00 0.00 H new ATOM 206 N PRO A 16 -5.337 1.366 -1.465 1.00 0.00 N ATOM 207 CA PRO A 16 -3.870 1.500 -1.617 1.00 0.00 C ATOM 208 C PRO A 16 -3.168 1.905 -0.307 1.00 0.00 C ATOM 209 O PRO A 16 -3.801 1.934 0.753 1.00 0.00 O ATOM 210 CB PRO A 16 -3.737 2.604 -2.681 1.00 0.00 C ATOM 211 CG PRO A 16 -4.972 3.426 -2.547 1.00 0.00 C ATOM 212 CD PRO A 16 -6.059 2.471 -2.144 1.00 0.00 C ATOM 0 HA PRO A 16 -3.396 0.559 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.843 3.206 -2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.653 2.179 -3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.842 4.208 -1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.216 3.921 -3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.779 2.945 -1.477 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.615 2.111 -3.010 1.00 0.00 H new ATOM 220 N CYS A 17 -1.859 2.212 -0.391 1.00 0.00 N ATOM 221 CA CYS A 17 -1.071 2.623 0.778 1.00 0.00 C ATOM 222 C CYS A 17 -1.486 4.027 1.263 1.00 0.00 C ATOM 223 O CYS A 17 -2.409 4.630 0.704 1.00 0.00 O ATOM 224 CB CYS A 17 0.426 2.603 0.437 1.00 0.00 C ATOM 225 SG CYS A 17 1.129 0.942 0.170 1.00 0.00 S ATOM 0 H CYS A 17 -1.327 2.182 -1.261 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.265 1.916 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.587 3.199 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.974 3.089 1.244 1.00 0.00 H new ATOM 230 N CYS A 18 -0.800 4.539 2.300 1.00 0.00 N ATOM 231 CA CYS A 18 -1.097 5.862 2.857 1.00 0.00 C ATOM 232 C CYS A 18 -0.393 6.976 2.059 1.00 0.00 C ATOM 233 O CYS A 18 0.840 7.002 1.989 1.00 0.00 O ATOM 234 CB CYS A 18 -0.690 5.926 4.331 1.00 0.00 C ATOM 235 SG CYS A 18 -1.924 5.215 5.468 1.00 0.00 S ATOM 0 H CYS A 18 -0.035 4.052 2.767 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.173 6.022 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.255 5.399 4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.515 6.966 4.605 1.00 0.00 H new ATOM 240 N PRO A 19 -1.173 7.913 1.436 1.00 0.00 N ATOM 241 CA PRO A 19 -0.606 9.021 0.646 1.00 0.00 C ATOM 242 C PRO A 19 -0.075 10.169 1.513 1.00 0.00 C ATOM 243 O PRO A 19 -0.498 10.332 2.662 1.00 0.00 O ATOM 244 CB PRO A 19 -1.793 9.485 -0.204 1.00 0.00 C ATOM 245 CG PRO A 19 -3.017 9.135 0.580 1.00 0.00 C ATOM 246 CD PRO A 19 -2.659 7.950 1.444 1.00 0.00 C ATOM 0 HA PRO A 19 0.259 8.702 0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.743 10.557 -0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.796 8.990 -1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.337 9.977 1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.846 8.892 -0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.047 8.066 2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.027 1.045 1.00 0.00 H new ATOM 254 N GLY A 20 0.850 10.951 0.945 1.00 0.00 N ATOM 255 CA GLY A 20 1.437 12.076 1.662 1.00 0.00 C ATOM 256 C GLY A 20 2.728 11.711 2.380 1.00 0.00 C ATOM 257 O GLY A 20 3.623 12.549 2.513 1.00 0.00 O ATOM 0 H GLY A 20 1.203 10.823 -0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.634 12.885 0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.717 12.453 2.388 1.00 0.00 H new ATOM 261 N LEU A 21 2.817 10.453 2.839 1.00 0.00 N ATOM 262 CA LEU A 21 3.995 9.953 3.552 1.00 0.00 C ATOM 263 C LEU A 21 5.075 9.481 2.569 1.00 0.00 C ATOM 264 O LEU A 21 6.187 10.017 2.562 1.00 0.00 O ATOM 265 CB LEU A 21 3.601 8.801 4.500 1.00 0.00 C ATOM 266 CG LEU A 21 2.393 9.053 5.423 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.907 7.744 6.019 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.739 10.041 6.534 1.00 0.00 C ATOM 0 H LEU A 21 2.077 9.760 2.726 1.00 0.00 H new ATOM 0 HA LEU A 21 4.404 10.773 4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.390 7.919 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.463 8.562 5.123 1.00 0.00 H new ATOM 0 HG LEU A 21 1.596 9.490 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.053 7.935 6.669 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.609 7.068 5.218 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.710 7.288 6.599 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.866 10.197 7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.556 9.641 7.135 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.043 10.991 6.094 1.00 0.00 H new ATOM 280 N GLY A 22 4.731 8.478 1.747 1.00 0.00 N ATOM 281 CA GLY A 22 5.665 7.953 0.763 1.00 0.00 C ATOM 282 C GLY A 22 5.731 6.434 0.749 1.00 0.00 C ATOM 283 O GLY A 22 6.804 5.868 0.536 1.00 0.00 O ATOM 0 H GLY A 22 3.818 8.023 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.376 8.307 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.659 8.351 0.967 1.00 0.00 H new ATOM 287 N LEU A 23 4.584 5.776 0.969 1.00 0.00 N ATOM 288 CA LEU A 23 4.518 4.309 0.976 1.00 0.00 C ATOM 289 C LEU A 23 4.207 3.759 -0.417 1.00 0.00 C ATOM 290 O LEU A 23 3.619 4.450 -1.253 1.00 0.00 O ATOM 291 CB LEU A 23 3.440 3.809 1.968 1.00 0.00 C ATOM 292 CG LEU A 23 3.798 3.760 3.477 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.930 2.783 3.765 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.138 5.140 4.022 1.00 0.00 C ATOM 0 H LEU A 23 3.691 6.236 1.144 1.00 0.00 H new ATOM 0 HA LEU A 23 5.497 3.947 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.562 4.445 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.147 2.805 1.663 1.00 0.00 H new ATOM 0 HG LEU A 23 2.907 3.401 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.147 2.782 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.634 1.781 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.821 3.086 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.383 5.063 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.993 5.544 3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.282 5.802 3.895 1.00 0.00 H new ATOM 306 N THR A 24 4.611 2.505 -0.641 1.00 0.00 N ATOM 307 CA THR A 24 4.386 1.815 -1.913 1.00 0.00 C ATOM 308 C THR A 24 4.068 0.335 -1.666 1.00 0.00 C ATOM 309 O THR A 24 4.802 -0.345 -0.947 1.00 0.00 O ATOM 310 CB THR A 24 5.610 1.955 -2.875 1.00 0.00 C ATOM 311 OG1 THR A 24 5.365 1.252 -4.101 1.00 0.00 O ATOM 312 CG2 THR A 24 6.913 1.444 -2.248 1.00 0.00 C ATOM 0 H THR A 24 5.102 1.941 0.053 1.00 0.00 H new ATOM 0 HA THR A 24 3.532 2.288 -2.398 1.00 0.00 H new ATOM 0 HB THR A 24 5.732 3.020 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.139 1.350 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.731 1.565 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.130 2.014 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.806 0.389 -1.994 1.00 0.00 H new ATOM 320 N CYS A 25 2.976 -0.152 -2.270 1.00 0.00 N ATOM 321 CA CYS A 25 2.562 -1.549 -2.118 1.00 0.00 C ATOM 322 C CYS A 25 3.288 -2.443 -3.125 1.00 0.00 C ATOM 323 O CYS A 25 3.226 -2.207 -4.336 1.00 0.00 O ATOM 324 CB CYS A 25 1.048 -1.678 -2.283 1.00 0.00 C ATOM 325 SG CYS A 25 0.176 -2.166 -0.760 1.00 0.00 S ATOM 0 H CYS A 25 2.364 0.403 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 25 2.831 -1.878 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.648 -0.725 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.839 -2.413 -3.061 1.00 0.00 H new ATOM 330 N ILE A 26 3.978 -3.464 -2.606 1.00 0.00 N ATOM 331 CA ILE A 26 4.745 -4.391 -3.441 1.00 0.00 C ATOM 332 C ILE A 26 4.290 -5.846 -3.217 1.00 0.00 C ATOM 333 O ILE A 26 4.372 -6.348 -2.094 1.00 0.00 O ATOM 334 CB ILE A 26 6.280 -4.258 -3.168 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.749 -2.775 -3.256 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.103 -5.152 -4.106 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.573 -2.097 -4.617 1.00 0.00 C ATOM 0 H ILE A 26 4.020 -3.669 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 26 4.556 -4.126 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 26 6.454 -4.602 -2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.203 -2.197 -2.511 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.804 -2.731 -2.984 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.164 -5.032 -3.885 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.818 -6.194 -3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.913 -4.866 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.933 -1.070 -4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.143 -2.640 -5.371 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.518 -2.098 -4.890 1.00 0.00 H new ATOM 349 N PRO A 27 3.809 -6.548 -4.292 1.00 0.00 N ATOM 350 CA PRO A 27 3.693 -5.994 -5.668 1.00 0.00 C ATOM 351 C PRO A 27 2.544 -4.984 -5.817 1.00 0.00 C ATOM 352 O PRO A 27 2.634 -4.045 -6.613 1.00 0.00 O ATOM 353 CB PRO A 27 3.436 -7.233 -6.521 1.00 0.00 C ATOM 354 CG PRO A 27 2.783 -8.215 -5.607 1.00 0.00 C ATOM 355 CD PRO A 27 3.359 -7.960 -4.239 1.00 0.00 C ATOM 0 HA PRO A 27 4.583 -5.434 -5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.794 -6.999 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.366 -7.631 -6.926 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.701 -8.085 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.980 -9.238 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.614 -8.112 -3.458 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.188 -8.634 -4.024 1.00 0.00 H new ATOM 363 N GLY A 28 1.475 -5.200 -5.042 1.00 0.00 N ATOM 364 CA GLY A 28 0.321 -4.315 -5.071 1.00 0.00 C ATOM 365 C GLY A 28 -0.841 -4.848 -5.889 1.00 0.00 C ATOM 366 O GLY A 28 -1.984 -4.464 -5.639 1.00 0.00 O ATOM 0 H GLY A 28 1.392 -5.980 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.016 -4.140 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.625 -3.350 -5.476 1.00 0.00 H new ATOM 370 N ASN A 29 -0.555 -5.724 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.597 -6.305 -7.717 1.00 0.00 C ATOM 372 C ASN A 29 -1.733 -7.822 -7.470 1.00 0.00 C ATOM 373 O ASN A 29 -0.804 -8.576 -7.787 1.00 0.00 O ATOM 374 CB ASN A 29 -1.284 -6.044 -9.199 1.00 0.00 C ATOM 375 CG ASN A 29 -1.416 -4.583 -9.581 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.455 -3.818 -9.499 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.612 -4.187 -10.002 1.00 0.00 N ATOM 0 H ASN A 29 0.389 -6.045 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.543 -5.827 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.270 -6.381 -9.416 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.957 -6.638 -9.817 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.761 -3.215 -10.273 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.381 -4.855 -10.054 1.00 0.00 H new ATOM 384 N PRO A 30 -2.880 -8.310 -6.883 1.00 0.00 N ATOM 385 CA PRO A 30 -4.039 -7.480 -6.448 1.00 0.00 C ATOM 386 C PRO A 30 -3.732 -6.601 -5.228 1.00 0.00 C ATOM 387 O PRO A 30 -4.368 -5.563 -5.028 1.00 0.00 O ATOM 388 CB PRO A 30 -5.110 -8.520 -6.098 1.00 0.00 C ATOM 389 CG PRO A 30 -4.360 -9.765 -5.765 1.00 0.00 C ATOM 390 CD PRO A 30 -3.126 -9.750 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 -4.336 -6.776 -7.225 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.717 -8.190 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.788 -8.682 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.098 -9.791 -4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.650 -5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.281 -10.213 -6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.280 -10.301 -7.552 1.00 0.00 H new ATOM 398 N ASP A 31 -2.749 -7.034 -4.421 1.00 0.00 N ATOM 399 CA ASP A 31 -2.320 -6.299 -3.222 1.00 0.00 C ATOM 400 C ASP A 31 -0.860 -6.609 -2.888 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.699 -3.190 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.613 -2.004 1.00 0.00 C ATOM 403 CG ASP A 31 -3.402 -8.103 -1.737 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.591 -8.673 -0.978 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.355 -8.695 -2.287 1.00 0.00 O ATOM 0 H ASP A 31 -2.233 -7.899 -4.581 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.414 -5.236 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.144 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.201 -6.161 -2.163 1.00 0.00 H new ATOM 410 N GLY A 32 -0.186 -5.637 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.209 -5.801 -1.888 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.211 -0.525 1.00 0.00 C ATOM 413 O GLY A 32 0.597 -4.860 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.588 -4.733 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.459 -6.862 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.843 -5.326 -2.636 1.00 0.00 H new ATOM 417 N THR A 33 2.806 -5.101 -0.204 1.00 0.00 N ATOM 418 CA THR A 33 3.248 -4.553 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.644 -3.093 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.361 -2.714 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.430 -5.348 1.664 1.00 0.00 C ATOM 422 OG1 THR A 33 5.228 -5.915 0.616 1.00 0.00 O ATOM 423 CG2 THR A 33 3.932 -6.448 2.588 1.00 0.00 C ATOM 0 H THR A 33 3.567 -5.387 -0.820 1.00 0.00 H new ATOM 0 HA THR A 33 2.399 -4.636 1.753 1.00 0.00 H new ATOM 0 HB THR A 33 5.045 -4.658 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.876 -6.542 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.783 -6.996 2.992 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.363 -6.006 3.406 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.293 -7.131 2.029 1.00 0.00 H new ATOM 431 N CYS A 34 3.175 -2.284 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.455 -0.849 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.843 -0.562 2.510 1.00 0.00 C ATOM 434 O CYS A 34 5.081 -0.721 3.715 1.00 0.00 O ATOM 435 CB CYS A 34 2.374 -0.116 2.733 1.00 0.00 C ATOM 436 SG CYS A 34 0.749 -0.040 1.907 1.00 0.00 S ATOM 0 H CYS A 34 2.594 -2.607 2.678 1.00 0.00 H new ATOM 0 HA CYS A 34 3.444 -0.483 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.256 -0.610 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.714 0.900 2.935 1.00 0.00 H new ATOM 441 N TYR A 35 5.751 -0.164 1.620 1.00 0.00 N ATOM 442 CA TYR A 35 7.127 0.162 1.987 1.00 0.00 C ATOM 443 C TYR A 35 7.395 1.647 1.803 1.00 0.00 C ATOM 444 O TYR A 35 6.834 2.279 0.906 1.00 0.00 O ATOM 445 CB TYR A 35 8.117 -0.652 1.144 1.00 0.00 C ATOM 446 CG TYR A 35 8.256 -2.092 1.586 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.959 -2.418 2.740 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.683 -3.126 0.852 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.087 -3.726 3.152 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.809 -4.439 1.259 1.00 0.00 C ATOM 451 CZ TYR A 35 8.511 -4.735 2.409 1.00 0.00 C ATOM 452 OH TYR A 35 8.636 -6.043 2.818 1.00 0.00 O ATOM 0 H TYR A 35 5.553 -0.059 0.625 1.00 0.00 H new ATOM 0 HA TYR A 35 7.264 -0.092 3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.796 -0.631 0.103 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.095 -0.173 1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.413 -1.631 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.132 -2.898 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.636 -3.960 4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.360 -5.232 0.679 1.00 0.00 H new ATOM 0 HH TYR A 35 8.172 -6.630 2.185 1.00 0.00 H new ATOM 462 N TYR A 36 8.266 2.197 2.658 1.00 0.00 N ATOM 463 CA TYR A 36 8.615 3.621 2.604 1.00 0.00 C ATOM 464 C TYR A 36 9.622 3.903 1.490 1.00 0.00 C ATOM 465 O TYR A 36 10.655 3.234 1.391 1.00 0.00 O ATOM 466 CB TYR A 36 9.177 4.095 3.947 1.00 0.00 C ATOM 467 CG TYR A 36 8.186 4.884 4.782 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.836 6.188 4.442 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.606 4.327 5.916 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.939 6.910 5.204 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.706 5.044 6.683 1.00 0.00 C ATOM 472 CZ TYR A 36 6.377 6.333 6.323 1.00 0.00 C ATOM 473 OH TYR A 36 5.483 7.049 7.087 1.00 0.00 O ATOM 0 H TYR A 36 8.742 1.677 3.395 1.00 0.00 H new ATOM 0 HA TYR A 36 7.700 4.174 2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.509 3.228 4.518 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.057 4.712 3.765 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.274 6.643 3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.862 3.318 6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.679 7.921 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.263 4.596 7.560 1.00 0.00 H new ATOM 0 HH TYR A 36 5.180 6.498 7.838 1.00 0.00 H new ATOM 483 N LEU A 37 9.301 4.902 0.660 1.00 0.00 N ATOM 484 CA LEU A 37 10.152 5.295 -0.466 1.00 0.00 C ATOM 485 C LEU A 37 11.278 6.233 -0.017 1.00 0.00 C ATOM 486 O LEU A 37 10.972 7.325 0.509 1.00 0.00 O ATOM 487 CB LEU A 37 9.312 5.969 -1.564 1.00 0.00 C ATOM 488 CG LEU A 37 8.306 5.060 -2.285 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.125 5.875 -2.788 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.971 4.325 -3.443 1.00 0.00 C ATOM 491 OXT LEU A 37 12.458 5.863 -0.195 1.00 0.00 O ATOM 0 H LEU A 37 8.450 5.457 0.750 1.00 0.00 H new ATOM 0 HA LEU A 37 10.606 4.390 -0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.767 6.802 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.989 6.391 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 37 7.945 4.319 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.420 5.218 -3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.629 6.356 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.478 6.636 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.238 3.688 -3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.363 5.050 -4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.788 3.712 -3.063 1.00 0.00 H new TER 503 LEU A 37