USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 137:sc= 1.2 USER MOD Set 1.2: A 27 THR OG1 : rot 36:sc= 1.3 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.433 (180deg=-0.433) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0179 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -118:sc= 0.972 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.178 8.180 1.240 1.00 0.00 N ATOM 2 CA GLY A 1 2.091 8.934 0.649 1.00 0.00 C ATOM 3 C GLY A 1 2.017 8.771 -0.859 1.00 0.00 C ATOM 4 O GLY A 1 0.945 8.891 -1.450 1.00 0.00 O ATOM 0 H2 GLY A 1 3.183 8.327 2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.148 8.612 1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.213 9.990 0.891 1.00 0.00 H new ATOM 8 N VAL A 2 3.156 8.500 -1.486 1.00 0.00 N ATOM 9 CA VAL A 2 3.208 8.330 -2.933 1.00 0.00 C ATOM 10 C VAL A 2 2.760 6.920 -3.332 1.00 0.00 C ATOM 11 O VAL A 2 3.293 5.922 -2.844 1.00 0.00 O ATOM 12 CB VAL A 2 4.624 8.596 -3.477 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.584 8.855 -4.974 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.278 9.760 -2.746 1.00 0.00 C ATOM 0 H VAL A 2 4.055 8.393 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 2 2.525 9.058 -3.370 1.00 0.00 H new ATOM 0 HB VAL A 2 5.227 7.705 -3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.594 9.041 -5.338 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.169 7.985 -5.483 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.960 9.725 -5.176 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.277 9.927 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.677 10.659 -2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.349 9.528 -1.683 1.00 0.00 H new ATOM 24 N PRO A 3 1.758 6.812 -4.212 1.00 0.00 N ATOM 25 CA PRO A 3 1.227 5.521 -4.652 1.00 0.00 C ATOM 26 C PRO A 3 2.059 4.846 -5.742 1.00 0.00 C ATOM 27 O PRO A 3 1.523 4.409 -6.760 1.00 0.00 O ATOM 28 CB PRO A 3 -0.159 5.886 -5.176 1.00 0.00 C ATOM 29 CG PRO A 3 -0.015 7.281 -5.684 1.00 0.00 C ATOM 30 CD PRO A 3 1.037 7.943 -4.830 1.00 0.00 C ATOM 0 HA PRO A 3 1.228 4.792 -3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.475 5.207 -5.968 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.909 5.827 -4.387 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.280 7.283 -6.733 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.962 7.817 -5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.705 8.563 -5.428 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.590 8.591 -4.076 1.00 0.00 H new ATOM 38 N ILE A 4 3.359 4.734 -5.517 1.00 0.00 N ATOM 39 CA ILE A 4 4.238 4.077 -6.491 1.00 0.00 C ATOM 40 C ILE A 4 4.391 2.595 -6.165 1.00 0.00 C ATOM 41 O ILE A 4 5.305 1.929 -6.644 1.00 0.00 O ATOM 42 CB ILE A 4 5.651 4.718 -6.586 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.478 4.497 -5.303 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.545 6.198 -6.916 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.055 5.336 -4.116 1.00 0.00 C ATOM 0 H ILE A 4 3.831 5.082 -4.682 1.00 0.00 H new ATOM 0 HA ILE A 4 3.752 4.209 -7.458 1.00 0.00 H new ATOM 0 HB ILE A 4 6.181 4.217 -7.396 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.416 3.445 -5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.525 4.707 -5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.544 6.629 -6.978 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.036 6.322 -7.872 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.979 6.705 -6.135 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.695 5.109 -3.264 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.145 6.393 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.019 5.111 -3.862 1.00 0.00 H new ATOM 57 N CYS A 5 3.490 2.090 -5.339 1.00 0.00 N ATOM 58 CA CYS A 5 3.523 0.695 -4.934 1.00 0.00 C ATOM 59 C CYS A 5 2.724 -0.170 -5.900 1.00 0.00 C ATOM 60 O CYS A 5 3.107 -1.299 -6.196 1.00 0.00 O ATOM 61 CB CYS A 5 2.965 0.560 -3.519 1.00 0.00 C ATOM 62 SG CYS A 5 3.589 1.827 -2.368 1.00 0.00 S ATOM 0 H CYS A 5 2.724 2.628 -4.934 1.00 0.00 H new ATOM 0 HA CYS A 5 4.557 0.351 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.877 0.620 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.216 -0.427 -3.131 1.00 0.00 H new ATOM 67 N GLY A 6 1.612 0.372 -6.388 1.00 0.00 N ATOM 68 CA GLY A 6 0.771 -0.363 -7.314 1.00 0.00 C ATOM 69 C GLY A 6 0.080 -1.538 -6.650 1.00 0.00 C ATOM 70 O GLY A 6 -0.091 -2.593 -7.257 1.00 0.00 O ATOM 0 H GLY A 6 1.279 1.308 -6.158 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.021 0.308 -7.733 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.377 -0.722 -8.146 1.00 0.00 H new ATOM 74 N GLU A 7 -0.326 -1.345 -5.403 1.00 0.00 N ATOM 75 CA GLU A 7 -1.004 -2.379 -4.648 1.00 0.00 C ATOM 76 C GLU A 7 -2.223 -1.816 -3.949 1.00 0.00 C ATOM 77 O GLU A 7 -2.227 -0.660 -3.516 1.00 0.00 O ATOM 78 CB GLU A 7 -0.080 -2.995 -3.599 1.00 0.00 C ATOM 79 CG GLU A 7 0.696 -4.206 -4.080 1.00 0.00 C ATOM 80 CD GLU A 7 1.553 -4.800 -2.981 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.030 -5.019 -1.866 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.749 -5.046 -3.223 1.00 0.00 O ATOM 0 H GLU A 7 -0.194 -0.472 -4.892 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.306 -3.150 -5.357 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.627 -2.236 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.675 -3.281 -2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.000 -4.961 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.329 -3.921 -4.920 1.00 0.00 H new ATOM 89 N THR A 8 -3.242 -2.638 -3.818 1.00 0.00 N ATOM 90 CA THR A 8 -4.452 -2.245 -3.145 1.00 0.00 C ATOM 91 C THR A 8 -4.472 -2.844 -1.746 1.00 0.00 C ATOM 92 O THR A 8 -4.233 -4.036 -1.567 1.00 0.00 O ATOM 93 CB THR A 8 -5.697 -2.689 -3.927 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.486 -3.990 -4.493 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.031 -1.696 -5.030 1.00 0.00 C ATOM 0 H THR A 8 -3.251 -3.593 -4.175 1.00 0.00 H new ATOM 0 HA THR A 8 -4.471 -1.157 -3.079 1.00 0.00 H new ATOM 0 HB THR A 8 -6.536 -2.729 -3.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.286 -4.265 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.916 -2.034 -5.568 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.225 -0.717 -4.592 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.191 -1.624 -5.722 1.00 0.00 H new ATOM 103 N CYS A 9 -4.752 -2.019 -0.757 1.00 0.00 N ATOM 104 CA CYS A 9 -4.791 -2.481 0.615 1.00 0.00 C ATOM 105 C CYS A 9 -6.222 -2.818 1.007 1.00 0.00 C ATOM 106 O CYS A 9 -6.663 -2.521 2.112 1.00 0.00 O ATOM 107 CB CYS A 9 -4.205 -1.425 1.559 1.00 0.00 C ATOM 108 SG CYS A 9 -3.800 -2.060 3.218 1.00 0.00 S ATOM 0 H CYS A 9 -4.956 -1.027 -0.878 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.183 -3.381 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.303 -1.011 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.917 -0.606 1.658 1.00 0.00 H new ATOM 113 N THR A 10 -6.941 -3.441 0.085 1.00 0.00 N ATOM 114 CA THR A 10 -8.326 -3.821 0.313 1.00 0.00 C ATOM 115 C THR A 10 -8.461 -4.756 1.508 1.00 0.00 C ATOM 116 O THR A 10 -9.366 -4.605 2.328 1.00 0.00 O ATOM 117 CB THR A 10 -8.914 -4.496 -0.936 1.00 0.00 C ATOM 118 OG1 THR A 10 -7.960 -5.420 -1.478 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.285 -3.463 -1.990 1.00 0.00 C ATOM 0 H THR A 10 -6.583 -3.696 -0.836 1.00 0.00 H new ATOM 0 HA THR A 10 -8.881 -2.908 0.527 1.00 0.00 H new ATOM 0 HB THR A 10 -9.819 -5.030 -0.646 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.337 -5.851 -2.273 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.699 -3.967 -2.864 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.027 -2.777 -1.582 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.395 -2.904 -2.281 1.00 0.00 H new ATOM 127 N LEU A 11 -7.549 -5.715 1.600 1.00 0.00 N ATOM 128 CA LEU A 11 -7.552 -6.682 2.691 1.00 0.00 C ATOM 129 C LEU A 11 -6.812 -6.140 3.913 1.00 0.00 C ATOM 130 O LEU A 11 -6.548 -6.876 4.861 1.00 0.00 O ATOM 131 CB LEU A 11 -6.908 -7.993 2.236 1.00 0.00 C ATOM 132 CG LEU A 11 -7.580 -8.673 1.039 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.799 -9.910 0.625 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.019 -9.039 1.371 1.00 0.00 C ATOM 0 H LEU A 11 -6.793 -5.845 0.928 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.589 -6.866 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.866 -7.798 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.908 -8.689 3.075 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.588 -7.972 0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.289 -10.382 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.785 -9.624 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.762 -10.613 1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.480 -9.521 0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.034 -9.723 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.575 -8.136 1.622 1.00 0.00 H new ATOM 146 N GLY A 12 -6.483 -4.852 3.885 1.00 0.00 N ATOM 147 CA GLY A 12 -5.780 -4.234 4.994 1.00 0.00 C ATOM 148 C GLY A 12 -4.383 -4.793 5.186 1.00 0.00 C ATOM 149 O GLY A 12 -3.912 -4.932 6.315 1.00 0.00 O ATOM 0 H GLY A 12 -6.692 -4.223 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.717 -3.159 4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.354 -4.379 5.909 1.00 0.00 H new ATOM 153 N THR A 13 -3.716 -5.111 4.083 1.00 0.00 N ATOM 154 CA THR A 13 -2.365 -5.653 4.127 1.00 0.00 C ATOM 155 C THR A 13 -1.649 -5.419 2.798 1.00 0.00 C ATOM 156 O THR A 13 -2.172 -5.755 1.735 1.00 0.00 O ATOM 157 CB THR A 13 -2.373 -7.170 4.434 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.042 -7.425 5.675 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.957 -7.726 4.504 1.00 0.00 C ATOM 0 H THR A 13 -4.093 -5.002 3.141 1.00 0.00 H new ATOM 0 HA THR A 13 -1.836 -5.135 4.927 1.00 0.00 H new ATOM 0 HB THR A 13 -2.905 -7.667 3.623 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.041 -8.388 5.855 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.996 -8.793 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.456 -7.568 3.549 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.404 -7.215 5.292 1.00 0.00 H new ATOM 167 N CYS A 14 -0.451 -4.855 2.871 1.00 0.00 N ATOM 168 CA CYS A 14 0.355 -4.591 1.687 1.00 0.00 C ATOM 169 C CYS A 14 1.521 -5.561 1.637 1.00 0.00 C ATOM 170 O CYS A 14 2.128 -5.864 2.666 1.00 0.00 O ATOM 171 CB CYS A 14 0.872 -3.153 1.694 1.00 0.00 C ATOM 172 SG CYS A 14 -0.432 -1.888 1.858 1.00 0.00 S ATOM 0 H CYS A 14 -0.013 -4.569 3.747 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.268 -4.727 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.579 -3.038 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.423 -2.973 0.771 1.00 0.00 H new ATOM 177 N TYR A 15 1.832 -6.044 0.447 1.00 0.00 N ATOM 178 CA TYR A 15 2.923 -6.974 0.263 1.00 0.00 C ATOM 179 C TYR A 15 4.208 -6.199 0.029 1.00 0.00 C ATOM 180 O TYR A 15 5.299 -6.643 0.394 1.00 0.00 O ATOM 181 CB TYR A 15 2.642 -7.905 -0.916 1.00 0.00 C ATOM 182 CG TYR A 15 1.422 -8.789 -0.736 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.142 -8.249 -0.672 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.554 -10.169 -0.627 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.968 -9.054 -0.505 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.449 -10.981 -0.461 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.809 -10.419 -0.400 1.00 0.00 C ATOM 188 OH TYR A 15 -1.912 -11.224 -0.234 1.00 0.00 O ATOM 0 H TYR A 15 1.337 -5.802 -0.411 1.00 0.00 H new ATOM 0 HA TYR A 15 3.027 -7.585 1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.511 -7.304 -1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.514 -8.538 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.013 -7.180 -0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.537 -10.613 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.954 -8.617 -0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.570 -12.051 -0.379 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.628 -12.160 -0.178 1.00 0.00 H new ATOM 198 N THR A 16 4.061 -5.036 -0.588 1.00 0.00 N ATOM 199 CA THR A 16 5.191 -4.175 -0.885 1.00 0.00 C ATOM 200 C THR A 16 5.763 -3.551 0.399 1.00 0.00 C ATOM 201 O THR A 16 5.252 -2.551 0.930 1.00 0.00 O ATOM 202 CB THR A 16 4.802 -3.085 -1.913 1.00 0.00 C ATOM 203 OG1 THR A 16 5.870 -2.146 -2.089 1.00 0.00 O ATOM 204 CG2 THR A 16 3.529 -2.360 -1.498 1.00 0.00 C ATOM 0 H THR A 16 3.161 -4.666 -0.894 1.00 0.00 H new ATOM 0 HA THR A 16 5.973 -4.789 -1.331 1.00 0.00 H new ATOM 0 HB THR A 16 4.614 -3.584 -2.864 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.568 -1.253 -1.822 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.284 -1.601 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.710 -3.075 -1.426 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.681 -1.884 -0.530 1.00 0.00 H new ATOM 212 N ALA A 17 6.826 -4.174 0.902 1.00 0.00 N ATOM 213 CA ALA A 17 7.482 -3.727 2.121 1.00 0.00 C ATOM 214 C ALA A 17 7.951 -2.285 1.994 1.00 0.00 C ATOM 215 O ALA A 17 8.701 -1.936 1.078 1.00 0.00 O ATOM 216 CB ALA A 17 8.653 -4.639 2.452 1.00 0.00 C ATOM 0 H ALA A 17 7.252 -4.997 0.477 1.00 0.00 H new ATOM 0 HA ALA A 17 6.757 -3.774 2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.136 -4.294 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.292 -5.658 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.372 -4.620 1.633 1.00 0.00 H new ATOM 222 N GLY A 18 7.498 -1.449 2.913 1.00 0.00 N ATOM 223 CA GLY A 18 7.866 -0.056 2.889 1.00 0.00 C ATOM 224 C GLY A 18 6.683 0.838 2.600 1.00 0.00 C ATOM 225 O GLY A 18 6.698 2.023 2.931 1.00 0.00 O ATOM 0 H GLY A 18 6.878 -1.715 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.303 0.220 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.634 0.103 2.132 1.00 0.00 H new ATOM 229 N CYS A 19 5.656 0.279 1.975 1.00 0.00 N ATOM 230 CA CYS A 19 4.469 1.053 1.645 1.00 0.00 C ATOM 231 C CYS A 19 3.461 1.034 2.788 1.00 0.00 C ATOM 232 O CYS A 19 3.241 0.004 3.424 1.00 0.00 O ATOM 233 CB CYS A 19 3.826 0.527 0.363 1.00 0.00 C ATOM 234 SG CYS A 19 4.832 0.804 -1.132 1.00 0.00 S ATOM 0 H CYS A 19 5.621 -0.699 1.689 1.00 0.00 H new ATOM 0 HA CYS A 19 4.779 2.086 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.641 -0.542 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.856 1.006 0.231 1.00 0.00 H new ATOM 239 N SER A 20 2.854 2.185 3.036 1.00 0.00 N ATOM 240 CA SER A 20 1.866 2.327 4.088 1.00 0.00 C ATOM 241 C SER A 20 0.480 1.995 3.545 1.00 0.00 C ATOM 242 O SER A 20 0.221 2.154 2.350 1.00 0.00 O ATOM 243 CB SER A 20 1.897 3.755 4.632 1.00 0.00 C ATOM 244 OG SER A 20 3.231 4.161 4.898 1.00 0.00 O ATOM 0 H SER A 20 3.034 3.043 2.514 1.00 0.00 H new ATOM 0 HA SER A 20 2.097 1.636 4.898 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.442 4.434 3.911 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.304 3.815 5.545 1.00 0.00 H new ATOM 0 HG SER A 20 3.231 5.078 5.244 1.00 0.00 H new ATOM 250 N CYS A 21 -0.401 1.522 4.410 1.00 0.00 N ATOM 251 CA CYS A 21 -1.742 1.161 3.988 1.00 0.00 C ATOM 252 C CYS A 21 -2.692 2.347 4.071 1.00 0.00 C ATOM 253 O CYS A 21 -3.038 2.811 5.157 1.00 0.00 O ATOM 254 CB CYS A 21 -2.281 0.010 4.835 1.00 0.00 C ATOM 255 SG CYS A 21 -3.999 -0.458 4.443 1.00 0.00 S ATOM 0 H CYS A 21 -0.213 1.380 5.402 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.680 0.844 2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.638 -0.860 4.699 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.222 0.288 5.887 1.00 0.00 H new ATOM 260 N SER A 22 -3.132 2.799 2.914 1.00 0.00 N ATOM 261 CA SER A 22 -4.073 3.894 2.810 1.00 0.00 C ATOM 262 C SER A 22 -5.329 3.351 2.145 1.00 0.00 C ATOM 263 O SER A 22 -5.606 3.651 0.983 1.00 0.00 O ATOM 264 CB SER A 22 -3.470 5.041 1.996 1.00 0.00 C ATOM 265 OG SER A 22 -2.191 5.399 2.495 1.00 0.00 O ATOM 0 H SER A 22 -2.844 2.414 2.014 1.00 0.00 H new ATOM 0 HA SER A 22 -4.313 4.294 3.795 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.387 4.745 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.133 5.905 2.031 1.00 0.00 H new ATOM 0 HG SER A 22 -1.576 5.544 1.746 1.00 0.00 H new ATOM 271 N TRP A 23 -6.030 2.489 2.891 1.00 0.00 N ATOM 272 CA TRP A 23 -7.235 1.798 2.426 1.00 0.00 C ATOM 273 C TRP A 23 -8.047 2.626 1.430 1.00 0.00 C ATOM 274 O TRP A 23 -8.398 3.774 1.700 1.00 0.00 O ATOM 275 CB TRP A 23 -8.127 1.431 3.613 1.00 0.00 C ATOM 276 CG TRP A 23 -9.137 0.375 3.283 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.902 -0.960 3.148 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.534 0.564 3.018 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.063 -1.620 2.830 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.081 -0.706 2.745 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.375 1.680 2.992 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.429 -0.886 2.450 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.713 1.498 2.697 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.229 0.224 2.431 1.00 0.00 C ATOM 0 H TRP A 23 -5.771 2.250 3.848 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.896 0.899 1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.502 1.084 4.436 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.645 2.325 3.961 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.939 -1.432 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.153 -2.625 2.681 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.987 2.666 3.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.830 -1.867 2.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.372 2.353 2.671 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.280 0.115 2.206 1.00 0.00 H new ATOM 295 N PRO A 24 -8.350 2.048 0.254 1.00 0.00 N ATOM 296 CA PRO A 24 -7.959 0.692 -0.115 1.00 0.00 C ATOM 297 C PRO A 24 -6.720 0.624 -1.022 1.00 0.00 C ATOM 298 O PRO A 24 -6.616 -0.270 -1.861 1.00 0.00 O ATOM 299 CB PRO A 24 -9.195 0.242 -0.888 1.00 0.00 C ATOM 300 CG PRO A 24 -9.704 1.483 -1.565 1.00 0.00 C ATOM 301 CD PRO A 24 -9.124 2.671 -0.823 1.00 0.00 C ATOM 0 HA PRO A 24 -7.681 0.088 0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.946 -0.530 -1.616 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.946 -0.180 -0.220 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.403 1.500 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.793 1.512 -1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.494 3.282 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.906 3.322 -0.432 1.00 0.00 H new ATOM 309 N VAL A 25 -5.783 1.556 -0.871 1.00 0.00 N ATOM 310 CA VAL A 25 -4.583 1.567 -1.712 1.00 0.00 C ATOM 311 C VAL A 25 -3.303 1.677 -0.878 1.00 0.00 C ATOM 312 O VAL A 25 -3.262 2.388 0.119 1.00 0.00 O ATOM 313 CB VAL A 25 -4.623 2.737 -2.727 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.423 2.696 -3.664 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.919 2.720 -3.527 1.00 0.00 C ATOM 0 H VAL A 25 -5.827 2.307 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.573 0.618 -2.248 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.579 3.666 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.480 3.529 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.504 2.772 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.425 1.757 -4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.922 3.551 -4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.997 1.780 -4.074 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.767 2.817 -2.849 1.00 0.00 H new ATOM 325 N CYS A 26 -2.254 0.981 -1.294 1.00 0.00 N ATOM 326 CA CYS A 26 -0.986 1.032 -0.592 1.00 0.00 C ATOM 327 C CYS A 26 -0.132 2.164 -1.155 1.00 0.00 C ATOM 328 O CYS A 26 0.113 2.224 -2.363 1.00 0.00 O ATOM 329 CB CYS A 26 -0.260 -0.304 -0.727 1.00 0.00 C ATOM 330 SG CYS A 26 -1.176 -1.713 -0.024 1.00 0.00 S ATOM 0 H CYS A 26 -2.259 0.375 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.167 1.221 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.068 -0.498 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.710 -0.231 -0.235 1.00 0.00 H new ATOM 335 N THR A 27 0.306 3.063 -0.287 1.00 0.00 N ATOM 336 CA THR A 27 1.116 4.194 -0.708 1.00 0.00 C ATOM 337 C THR A 27 2.368 4.315 0.150 1.00 0.00 C ATOM 338 O THR A 27 2.291 4.301 1.377 1.00 0.00 O ATOM 339 CB THR A 27 0.325 5.512 -0.610 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.170 5.684 0.724 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.839 5.533 -1.590 1.00 0.00 C ATOM 0 H THR A 27 0.113 3.031 0.714 1.00 0.00 H new ATOM 0 HA THR A 27 1.397 4.016 -1.746 1.00 0.00 H new ATOM 0 HB THR A 27 1.001 6.329 -0.863 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.485 5.335 1.364 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.377 6.476 -1.496 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.460 5.431 -2.607 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.515 4.706 -1.370 1.00 0.00 H new ATOM 349 N ARG A 28 3.512 4.450 -0.492 1.00 0.00 N ATOM 350 CA ARG A 28 4.767 4.589 0.224 1.00 0.00 C ATOM 351 C ARG A 28 5.070 6.056 0.447 1.00 0.00 C ATOM 352 O ARG A 28 5.206 6.820 -0.511 1.00 0.00 O ATOM 353 CB ARG A 28 5.902 3.923 -0.543 1.00 0.00 C ATOM 354 CG ARG A 28 7.214 3.914 0.214 1.00 0.00 C ATOM 355 CD ARG A 28 8.105 2.789 -0.262 1.00 0.00 C ATOM 356 NE ARG A 28 9.331 2.690 0.528 1.00 0.00 N ATOM 357 CZ ARG A 28 10.158 1.646 0.487 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.860 0.591 -0.265 1.00 0.00 N ATOM 359 NH2 ARG A 28 11.271 1.648 1.214 1.00 0.00 N ATOM 0 H ARG A 28 3.599 4.467 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 28 4.675 4.093 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.619 2.897 -0.778 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.042 4.440 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.723 4.868 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.022 3.804 1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.560 1.847 -0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.361 2.947 -1.310 1.00 0.00 H new ATOM 0 HE ARG A 28 9.567 3.466 1.147 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.998 0.581 -0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.493 -0.208 -0.296 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.493 2.450 1.804 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.903 0.848 1.181 1.00 0.00 H new ATOM 373 N ASN A 29 5.149 6.445 1.716 1.00 0.00 N ATOM 374 CA ASN A 29 5.413 7.833 2.089 1.00 0.00 C ATOM 375 C ASN A 29 4.358 8.745 1.474 1.00 0.00 C ATOM 376 O ASN A 29 4.607 9.919 1.211 1.00 0.00 O ATOM 377 CB ASN A 29 6.817 8.272 1.649 1.00 0.00 C ATOM 378 CG ASN A 29 7.925 7.554 2.401 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.068 6.334 2.314 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.719 8.309 3.145 1.00 0.00 N ATOM 0 H ASN A 29 5.033 5.814 2.509 1.00 0.00 H new ATOM 0 HA ASN A 29 5.365 7.908 3.175 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.931 8.088 0.581 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.920 9.347 1.800 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.481 7.883 3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.568 9.317 3.191 1.00 0.00 H new TER 387 ASN A 29