USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 157:sc= 0.00978 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00456 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 10 THR OG1 : rot 54:sc= 1.75 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.66 X(o=-2.7,f=-2.4) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -5.27! K(o=-5.3!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.495 -1.033 -6.537 1.00 0.00 N ATOM 2 CA SER A 1 -3.649 -0.483 -5.771 1.00 0.00 C ATOM 3 C SER A 1 -4.128 -1.519 -4.754 1.00 0.00 C ATOM 4 O SER A 1 -4.254 -2.692 -5.047 1.00 0.00 O ATOM 5 CB SER A 1 -4.779 -0.140 -6.745 1.00 0.00 C ATOM 6 OG SER A 1 -4.246 0.926 -7.518 1.00 0.00 O ATOM 0 H3 SER A 1 -2.416 -0.538 -7.448 1.00 0.00 H new ATOM 0 HA SER A 1 -3.345 0.419 -5.239 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.043 -0.994 -7.369 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.684 0.161 -6.218 1.00 0.00 H new ATOM 0 HG SER A 1 -4.909 1.214 -8.179 1.00 0.00 H new ATOM 12 N CYS A 2 -4.377 -1.011 -3.580 1.00 0.00 N ATOM 13 CA CYS A 2 -4.853 -1.822 -2.427 1.00 0.00 C ATOM 14 C CYS A 2 -6.361 -1.576 -2.216 1.00 0.00 C ATOM 15 O CYS A 2 -6.815 -1.352 -1.112 1.00 0.00 O ATOM 16 CB CYS A 2 -3.992 -1.386 -1.229 1.00 0.00 C ATOM 17 SG CYS A 2 -3.526 0.353 -1.074 1.00 0.00 S ATOM 0 H CYS A 2 -4.264 -0.020 -3.365 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.746 -2.896 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.525 -1.666 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.073 -1.972 -1.253 1.00 0.00 H new ATOM 22 N VAL A 3 -7.072 -1.640 -3.321 1.00 0.00 N ATOM 23 CA VAL A 3 -8.562 -1.439 -3.389 1.00 0.00 C ATOM 24 C VAL A 3 -9.319 -2.229 -2.331 1.00 0.00 C ATOM 25 O VAL A 3 -10.202 -1.724 -1.665 1.00 0.00 O ATOM 26 CB VAL A 3 -9.069 -1.862 -4.774 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.568 -1.502 -4.935 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.262 -1.088 -5.801 1.00 0.00 C ATOM 0 H VAL A 3 -6.654 -1.835 -4.231 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.747 -0.381 -3.204 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.958 -2.939 -4.903 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.912 -1.809 -5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.150 -2.018 -4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.698 -0.425 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.592 -1.360 -6.803 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.409 -0.019 -5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.205 -1.328 -5.689 1.00 0.00 H new ATOM 38 N TYR A 4 -8.924 -3.463 -2.237 1.00 0.00 N ATOM 39 CA TYR A 4 -9.543 -4.390 -1.258 1.00 0.00 C ATOM 40 C TYR A 4 -8.405 -4.799 -0.338 1.00 0.00 C ATOM 41 O TYR A 4 -8.473 -4.647 0.866 1.00 0.00 O ATOM 42 CB TYR A 4 -10.101 -5.574 -2.019 1.00 0.00 C ATOM 43 CG TYR A 4 -11.538 -5.268 -2.468 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.603 -5.491 -1.616 1.00 0.00 C ATOM 45 CD2 TYR A 4 -11.786 -4.766 -3.732 1.00 0.00 C ATOM 46 CE1 TYR A 4 -13.892 -5.215 -2.020 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.077 -4.491 -4.134 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.138 -4.713 -3.282 1.00 0.00 C ATOM 49 OH TYR A 4 -15.429 -4.437 -3.685 1.00 0.00 O ATOM 0 H TYR A 4 -8.186 -3.875 -2.807 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.362 -3.953 -0.686 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.476 -5.789 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -10.088 -6.463 -1.389 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.424 -5.884 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -10.964 -4.588 -4.409 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.715 -5.393 -1.344 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.258 -4.099 -5.124 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.418 -4.089 -4.601 1.00 0.00 H new ATOM 59 N ILE A 5 -7.387 -5.314 -0.976 1.00 0.00 N ATOM 60 CA ILE A 5 -6.171 -5.770 -0.265 1.00 0.00 C ATOM 61 C ILE A 5 -5.536 -4.555 0.444 1.00 0.00 C ATOM 62 O ILE A 5 -5.695 -3.456 -0.035 1.00 0.00 O ATOM 63 CB ILE A 5 -5.156 -6.366 -1.279 1.00 0.00 C ATOM 64 CG1 ILE A 5 -5.232 -5.684 -2.684 1.00 0.00 C ATOM 65 CG2 ILE A 5 -5.394 -7.883 -1.415 1.00 0.00 C ATOM 66 CD1 ILE A 5 -3.807 -5.531 -3.255 1.00 0.00 C ATOM 0 H ILE A 5 -7.354 -5.438 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.434 -6.538 0.462 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.156 -6.174 -0.889 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.844 -6.283 -3.359 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.710 -4.708 -2.602 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.682 -8.301 -2.127 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.260 -8.361 -0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.409 -8.062 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.857 -5.056 -4.235 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.210 -4.915 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.346 -6.514 -3.352 1.00 0.00 H new ATOM 78 N PRO A 6 -4.853 -4.758 1.545 1.00 0.00 N ATOM 79 CA PRO A 6 -4.008 -3.711 2.191 1.00 0.00 C ATOM 80 C PRO A 6 -2.903 -3.183 1.268 1.00 0.00 C ATOM 81 O PRO A 6 -2.738 -1.987 1.157 1.00 0.00 O ATOM 82 CB PRO A 6 -3.441 -4.365 3.455 1.00 0.00 C ATOM 83 CG PRO A 6 -3.774 -5.864 3.371 1.00 0.00 C ATOM 84 CD PRO A 6 -4.849 -6.039 2.289 1.00 0.00 C ATOM 0 HA PRO A 6 -4.600 -2.827 2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.364 -4.212 3.519 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.880 -3.922 4.349 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.883 -6.441 3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.134 -6.231 4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.615 -6.877 1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.825 -6.242 2.731 1.00 0.00 H new ATOM 92 N CYS A 7 -2.181 -4.081 0.650 1.00 0.00 N ATOM 93 CA CYS A 7 -1.067 -3.724 -0.291 1.00 0.00 C ATOM 94 C CYS A 7 -0.457 -5.036 -0.800 1.00 0.00 C ATOM 95 O CYS A 7 -0.491 -5.332 -1.978 1.00 0.00 O ATOM 96 CB CYS A 7 0.002 -2.909 0.447 1.00 0.00 C ATOM 97 SG CYS A 7 1.473 -2.413 -0.482 1.00 0.00 S ATOM 0 H CYS A 7 -2.321 -5.085 0.761 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.444 -3.124 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.472 -2.006 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.330 -3.489 1.309 1.00 0.00 H new ATOM 102 N THR A 8 0.078 -5.764 0.152 1.00 0.00 N ATOM 103 CA THR A 8 0.742 -7.095 -0.058 1.00 0.00 C ATOM 104 C THR A 8 1.612 -7.212 -1.296 1.00 0.00 C ATOM 105 O THR A 8 1.727 -8.264 -1.895 1.00 0.00 O ATOM 106 CB THR A 8 -0.351 -8.186 -0.099 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.179 -7.892 -1.218 1.00 0.00 O ATOM 108 CG2 THR A 8 -1.254 -8.021 1.098 1.00 0.00 C ATOM 0 H THR A 8 0.080 -5.469 1.128 1.00 0.00 H new ATOM 0 HA THR A 8 1.429 -7.217 0.779 1.00 0.00 H new ATOM 0 HB THR A 8 0.107 -9.175 -0.131 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.890 -8.563 -1.284 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.029 -8.787 1.077 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.669 -8.121 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.718 -7.035 1.071 1.00 0.00 H new ATOM 116 N VAL A 9 2.204 -6.103 -1.627 1.00 0.00 N ATOM 117 CA VAL A 9 3.091 -6.069 -2.823 1.00 0.00 C ATOM 118 C VAL A 9 4.232 -5.063 -2.621 1.00 0.00 C ATOM 119 O VAL A 9 5.372 -5.357 -2.925 1.00 0.00 O ATOM 120 CB VAL A 9 2.241 -5.680 -4.074 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.148 -5.370 -5.293 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.284 -6.834 -4.455 1.00 0.00 C ATOM 0 H VAL A 9 2.114 -5.220 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 9 3.534 -7.054 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 9 1.669 -4.789 -3.815 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.528 -5.102 -6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.811 -4.539 -5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.743 -6.250 -5.537 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.698 -6.548 -5.329 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.865 -7.728 -4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.614 -7.041 -3.621 1.00 0.00 H new ATOM 132 N THR A 10 3.877 -3.908 -2.118 1.00 0.00 N ATOM 133 CA THR A 10 4.879 -2.820 -1.866 1.00 0.00 C ATOM 134 C THR A 10 4.984 -2.439 -0.383 1.00 0.00 C ATOM 135 O THR A 10 5.795 -1.610 -0.020 1.00 0.00 O ATOM 136 CB THR A 10 4.480 -1.591 -2.714 1.00 0.00 C ATOM 137 OG1 THR A 10 3.062 -1.506 -2.665 1.00 0.00 O ATOM 138 CG2 THR A 10 4.805 -1.840 -4.206 1.00 0.00 C ATOM 0 H THR A 10 2.919 -3.666 -1.866 1.00 0.00 H new ATOM 0 HA THR A 10 5.865 -3.186 -2.153 1.00 0.00 H new ATOM 0 HB THR A 10 5.001 -0.710 -2.339 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.767 -1.493 -1.730 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.519 -0.966 -4.791 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.874 -2.019 -4.321 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.251 -2.710 -4.559 1.00 0.00 H new ATOM 146 N ALA A 11 4.168 -3.044 0.444 1.00 0.00 N ATOM 147 CA ALA A 11 4.202 -2.741 1.902 1.00 0.00 C ATOM 148 C ALA A 11 5.567 -3.141 2.499 1.00 0.00 C ATOM 149 O ALA A 11 5.954 -2.672 3.552 1.00 0.00 O ATOM 150 CB ALA A 11 3.074 -3.519 2.593 1.00 0.00 C ATOM 0 H ALA A 11 3.476 -3.740 0.166 1.00 0.00 H new ATOM 0 HA ALA A 11 4.062 -1.671 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.087 -3.306 3.662 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.114 -3.216 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.219 -4.588 2.434 1.00 0.00 H new ATOM 156 N LEU A 12 6.239 -4.007 1.781 1.00 0.00 N ATOM 157 CA LEU A 12 7.577 -4.529 2.172 1.00 0.00 C ATOM 158 C LEU A 12 8.620 -3.429 2.413 1.00 0.00 C ATOM 159 O LEU A 12 9.424 -3.544 3.318 1.00 0.00 O ATOM 160 CB LEU A 12 8.079 -5.476 1.062 1.00 0.00 C ATOM 161 CG LEU A 12 7.182 -6.753 0.993 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.203 -6.649 -0.198 1.00 0.00 C ATOM 163 CD2 LEU A 12 8.073 -7.997 0.797 1.00 0.00 C ATOM 0 H LEU A 12 5.893 -4.387 0.900 1.00 0.00 H new ATOM 0 HA LEU A 12 7.455 -5.051 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.065 -4.961 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.113 -5.760 1.257 1.00 0.00 H new ATOM 0 HG LEU A 12 6.618 -6.838 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.582 -7.544 -0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.568 -5.772 -0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.767 -6.558 -1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.448 -8.888 0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.637 -7.898 -0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.765 -8.084 1.634 1.00 0.00 H new ATOM 175 N LEU A 13 8.574 -2.401 1.603 1.00 0.00 N ATOM 176 CA LEU A 13 9.536 -1.279 1.744 1.00 0.00 C ATOM 177 C LEU A 13 9.022 -0.189 2.699 1.00 0.00 C ATOM 178 O LEU A 13 9.728 0.759 2.983 1.00 0.00 O ATOM 179 CB LEU A 13 9.822 -0.677 0.336 1.00 0.00 C ATOM 180 CG LEU A 13 8.525 -0.136 -0.329 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.729 1.322 -0.827 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.157 -1.026 -1.538 1.00 0.00 C ATOM 0 H LEU A 13 7.901 -2.295 0.843 1.00 0.00 H new ATOM 0 HA LEU A 13 10.456 -1.670 2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.550 0.130 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.268 -1.439 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 13 7.726 -0.152 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.809 1.681 -1.289 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.985 1.962 0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.536 1.347 -1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.248 -0.648 -2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.971 -1.010 -2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.992 -2.049 -1.200 1.00 0.00 H new ATOM 194 N GLY A 14 7.808 -0.369 3.161 1.00 0.00 N ATOM 195 CA GLY A 14 7.171 0.603 4.104 1.00 0.00 C ATOM 196 C GLY A 14 6.068 1.429 3.439 1.00 0.00 C ATOM 197 O GLY A 14 5.693 2.464 3.955 1.00 0.00 O ATOM 0 H GLY A 14 7.220 -1.166 2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.753 0.061 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.934 1.273 4.500 1.00 0.00 H new ATOM 201 N CYS A 15 5.575 0.956 2.321 1.00 0.00 N ATOM 202 CA CYS A 15 4.496 1.704 1.611 1.00 0.00 C ATOM 203 C CYS A 15 3.154 1.516 2.341 1.00 0.00 C ATOM 204 O CYS A 15 2.653 0.420 2.498 1.00 0.00 O ATOM 205 CB CYS A 15 4.448 1.186 0.159 1.00 0.00 C ATOM 206 SG CYS A 15 3.872 2.359 -1.092 1.00 0.00 S ATOM 0 H CYS A 15 5.872 0.089 1.873 1.00 0.00 H new ATOM 0 HA CYS A 15 4.697 2.775 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.448 0.853 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.801 0.309 0.130 1.00 0.00 H new ATOM 211 N SER A 16 2.639 2.644 2.759 1.00 0.00 N ATOM 212 CA SER A 16 1.343 2.741 3.506 1.00 0.00 C ATOM 213 C SER A 16 0.164 3.045 2.588 1.00 0.00 C ATOM 214 O SER A 16 0.110 4.082 1.957 1.00 0.00 O ATOM 215 CB SER A 16 1.433 3.848 4.541 1.00 0.00 C ATOM 216 OG SER A 16 2.547 3.502 5.352 1.00 0.00 O ATOM 0 H SER A 16 3.087 3.548 2.605 1.00 0.00 H new ATOM 0 HA SER A 16 1.174 1.772 3.976 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.575 4.820 4.068 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.519 3.912 5.132 1.00 0.00 H new ATOM 0 HG SER A 16 2.668 4.181 6.049 1.00 0.00 H new ATOM 222 N CYS A 17 -0.755 2.121 2.566 1.00 0.00 N ATOM 223 CA CYS A 17 -1.966 2.271 1.712 1.00 0.00 C ATOM 224 C CYS A 17 -2.861 3.469 2.050 1.00 0.00 C ATOM 225 O CYS A 17 -3.574 3.486 3.036 1.00 0.00 O ATOM 226 CB CYS A 17 -2.784 0.987 1.803 1.00 0.00 C ATOM 227 SG CYS A 17 -4.235 0.945 0.724 1.00 0.00 S ATOM 0 H CYS A 17 -0.718 1.259 3.109 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.603 2.462 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.140 0.143 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.110 0.851 2.834 1.00 0.00 H new ATOM 232 N SER A 18 -2.762 4.438 1.178 1.00 0.00 N ATOM 233 CA SER A 18 -3.537 5.711 1.278 1.00 0.00 C ATOM 234 C SER A 18 -4.480 5.665 0.070 1.00 0.00 C ATOM 235 O SER A 18 -4.028 5.354 -1.014 1.00 0.00 O ATOM 236 CB SER A 18 -2.580 6.911 1.173 1.00 0.00 C ATOM 237 OG SER A 18 -1.555 6.628 2.113 1.00 0.00 O ATOM 0 H SER A 18 -2.148 4.396 0.365 1.00 0.00 H new ATOM 0 HA SER A 18 -4.074 5.815 2.221 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.178 7.012 0.165 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.088 7.846 1.408 1.00 0.00 H new ATOM 0 HG SER A 18 -0.896 7.353 2.106 1.00 0.00 H new ATOM 243 N ASN A 19 -5.740 5.967 0.288 1.00 0.00 N ATOM 244 CA ASN A 19 -6.784 5.963 -0.798 1.00 0.00 C ATOM 245 C ASN A 19 -6.678 4.686 -1.651 1.00 0.00 C ATOM 246 O ASN A 19 -6.781 4.694 -2.863 1.00 0.00 O ATOM 247 CB ASN A 19 -6.619 7.244 -1.697 1.00 0.00 C ATOM 248 CG ASN A 19 -5.223 7.398 -2.316 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.932 6.864 -3.367 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.333 8.120 -1.692 1.00 0.00 N ATOM 0 H ASN A 19 -6.102 6.225 1.206 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.772 5.978 -0.337 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.358 7.211 -2.497 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.838 8.127 -1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.400 8.233 -2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.571 8.571 -0.809 1.00 0.00 H new ATOM 257 N ARG A 20 -6.473 3.618 -0.924 1.00 0.00 N ATOM 258 CA ARG A 20 -6.328 2.241 -1.493 1.00 0.00 C ATOM 259 C ARG A 20 -5.230 2.137 -2.567 1.00 0.00 C ATOM 260 O ARG A 20 -5.363 1.462 -3.568 1.00 0.00 O ATOM 261 CB ARG A 20 -7.700 1.787 -2.068 1.00 0.00 C ATOM 262 CG ARG A 20 -8.466 0.951 -0.983 1.00 0.00 C ATOM 263 CD ARG A 20 -9.837 1.588 -0.775 1.00 0.00 C ATOM 264 NE ARG A 20 -9.641 2.970 -0.224 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.216 3.182 0.998 1.00 0.00 C ATOM 266 NH1 ARG A 20 -8.958 2.183 1.801 1.00 0.00 N ATOM 267 NH2 ARG A 20 -9.061 4.417 1.385 1.00 0.00 N ATOM 0 H ARG A 20 -6.396 3.647 0.093 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.015 1.581 -0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.291 2.656 -2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.551 1.188 -2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.572 -0.085 -1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.907 0.938 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.382 1.630 -1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.434 0.987 -0.088 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.845 3.772 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.087 1.224 1.479 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.628 2.363 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.269 5.182 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.732 4.618 2.329 1.00 0.00 H new ATOM 281 N VAL A 21 -4.173 2.857 -2.301 1.00 0.00 N ATOM 282 CA VAL A 21 -2.968 2.901 -3.189 1.00 0.00 C ATOM 283 C VAL A 21 -1.769 2.812 -2.224 1.00 0.00 C ATOM 284 O VAL A 21 -1.633 3.709 -1.413 1.00 0.00 O ATOM 285 CB VAL A 21 -2.939 4.237 -3.981 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.580 4.400 -4.706 1.00 0.00 C ATOM 287 CG2 VAL A 21 -4.051 4.211 -5.047 1.00 0.00 C ATOM 0 H VAL A 21 -4.091 3.442 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.959 2.098 -3.926 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.086 5.063 -3.285 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.572 5.340 -5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.774 4.403 -3.972 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.436 3.571 -5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.039 5.145 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.883 3.376 -5.728 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.019 4.093 -4.560 1.00 0.00 H new ATOM 297 N CYS A 22 -0.941 1.789 -2.298 1.00 0.00 N ATOM 298 CA CYS A 22 0.227 1.724 -1.345 1.00 0.00 C ATOM 299 C CYS A 22 1.029 3.036 -1.513 1.00 0.00 C ATOM 300 O CYS A 22 1.363 3.426 -2.616 1.00 0.00 O ATOM 301 CB CYS A 22 1.097 0.489 -1.671 1.00 0.00 C ATOM 302 SG CYS A 22 1.710 -0.420 -0.227 1.00 0.00 S ATOM 0 H CYS A 22 -1.017 1.015 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.107 1.624 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.515 -0.193 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.950 0.812 -2.267 1.00 0.00 H new ATOM 307 N TYR A 23 1.305 3.663 -0.395 1.00 0.00 N ATOM 308 CA TYR A 23 2.056 4.964 -0.364 1.00 0.00 C ATOM 309 C TYR A 23 3.168 5.105 0.699 1.00 0.00 C ATOM 310 O TYR A 23 2.858 5.272 1.863 1.00 0.00 O ATOM 311 CB TYR A 23 1.005 6.079 -0.161 1.00 0.00 C ATOM 312 CG TYR A 23 0.985 7.058 -1.329 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.842 8.139 -1.346 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.104 6.874 -2.372 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.814 9.027 -2.395 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.076 7.762 -3.421 1.00 0.00 C ATOM 317 CZ TYR A 23 0.932 8.846 -3.441 1.00 0.00 C ATOM 318 OH TYR A 23 0.903 9.736 -4.495 1.00 0.00 O ATOM 0 H TYR A 23 1.034 3.318 0.526 1.00 0.00 H new ATOM 0 HA TYR A 23 2.599 5.027 -1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.018 5.631 -0.045 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.221 6.618 0.761 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.537 8.288 -0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.568 6.028 -2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.487 9.872 -2.401 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.619 7.611 -4.234 1.00 0.00 H new ATOM 0 HH TYR A 23 0.223 9.455 -5.142 1.00 0.00 H new ATOM 328 N ASN A 24 4.415 5.045 0.296 1.00 0.00 N ATOM 329 CA ASN A 24 5.541 5.185 1.285 1.00 0.00 C ATOM 330 C ASN A 24 5.981 6.659 1.224 1.00 0.00 C ATOM 331 O ASN A 24 7.133 6.971 0.987 1.00 0.00 O ATOM 332 CB ASN A 24 6.710 4.245 0.879 1.00 0.00 C ATOM 333 CG ASN A 24 7.603 3.967 2.078 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.570 4.623 3.102 1.00 0.00 O ATOM 335 ND2 ASN A 24 8.433 2.977 1.974 1.00 0.00 N ATOM 0 H ASN A 24 4.705 4.906 -0.672 1.00 0.00 H new ATOM 0 HA ASN A 24 5.235 4.911 2.295 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.313 3.308 0.487 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.294 4.703 0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.056 2.750 2.749 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.463 2.425 1.117 1.00 0.00 H new ATOM 342 N GLY A 25 5.025 7.528 1.450 1.00 0.00 N ATOM 343 CA GLY A 25 5.260 8.993 1.421 1.00 0.00 C ATOM 344 C GLY A 25 5.034 9.432 -0.035 1.00 0.00 C ATOM 345 O GLY A 25 4.408 10.436 -0.317 1.00 0.00 O ATOM 0 H GLY A 25 4.062 7.265 1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.577 9.511 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.272 9.232 1.748 1.00 0.00 H new ATOM 349 N ILE A 26 5.579 8.619 -0.901 1.00 0.00 N ATOM 350 CA ILE A 26 5.517 8.784 -2.379 1.00 0.00 C ATOM 351 C ILE A 26 5.083 7.365 -2.829 1.00 0.00 C ATOM 352 O ILE A 26 5.462 6.403 -2.184 1.00 0.00 O ATOM 353 CB ILE A 26 6.947 9.196 -2.874 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.865 9.967 -4.223 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.876 7.966 -3.034 1.00 0.00 C ATOM 356 CD1 ILE A 26 8.019 10.981 -4.318 1.00 0.00 C ATOM 0 H ILE A 26 6.100 7.790 -0.616 1.00 0.00 H new ATOM 0 HA ILE A 26 4.843 9.548 -2.766 1.00 0.00 H new ATOM 0 HB ILE A 26 7.372 9.849 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.916 9.266 -5.056 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.908 10.484 -4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.857 8.293 -3.378 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.979 7.460 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.447 7.278 -3.762 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.955 11.517 -5.265 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.948 11.691 -3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.972 10.454 -4.263 1.00 0.00 H new ATOM 368 N PRO A 27 4.319 7.232 -3.889 1.00 0.00 N ATOM 369 CA PRO A 27 3.637 5.953 -4.210 1.00 0.00 C ATOM 370 C PRO A 27 4.647 4.844 -4.528 1.00 0.00 C ATOM 371 O PRO A 27 5.838 5.074 -4.602 1.00 0.00 O ATOM 372 CB PRO A 27 2.731 6.253 -5.381 1.00 0.00 C ATOM 373 CG PRO A 27 3.197 7.549 -5.959 1.00 0.00 C ATOM 374 CD PRO A 27 4.021 8.277 -4.900 1.00 0.00 C ATOM 0 HA PRO A 27 3.063 5.580 -3.362 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.781 5.457 -6.124 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.692 6.323 -5.059 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.797 7.373 -6.852 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.345 8.158 -6.262 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.935 8.694 -5.323 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.465 9.107 -4.463 1.00 0.00 H new ATOM 382 N CYS A 28 4.113 3.667 -4.707 1.00 0.00 N ATOM 383 CA CYS A 28 4.953 2.469 -5.024 1.00 0.00 C ATOM 384 C CYS A 28 4.170 1.547 -5.966 1.00 0.00 C ATOM 385 O CYS A 28 4.462 0.372 -6.067 1.00 0.00 O ATOM 386 CB CYS A 28 5.300 1.747 -3.693 1.00 0.00 C ATOM 387 SG CYS A 28 5.489 2.789 -2.224 1.00 0.00 S ATOM 0 H CYS A 28 3.112 3.478 -4.647 1.00 0.00 H new ATOM 0 HA CYS A 28 5.879 2.759 -5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.520 1.013 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.228 1.194 -3.839 1.00 0.00 H new ATOM 392 N ALA A 29 3.196 2.121 -6.632 1.00 0.00 N ATOM 393 CA ALA A 29 2.328 1.364 -7.592 1.00 0.00 C ATOM 394 C ALA A 29 1.473 0.342 -6.824 1.00 0.00 C ATOM 395 O ALA A 29 1.525 0.286 -5.609 1.00 0.00 O ATOM 396 CB ALA A 29 3.218 0.636 -8.638 1.00 0.00 C ATOM 0 H ALA A 29 2.960 3.110 -6.548 1.00 0.00 H new ATOM 0 HA ALA A 29 1.668 2.060 -8.109 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.585 0.086 -9.335 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.809 1.370 -9.186 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.885 -0.059 -8.128 1.00 0.00 H new ATOM 402 N GLU A 30 0.715 -0.426 -7.570 1.00 0.00 N ATOM 403 CA GLU A 30 -0.190 -1.481 -7.008 1.00 0.00 C ATOM 404 C GLU A 30 -1.271 -0.858 -6.112 1.00 0.00 C ATOM 405 O GLU A 30 -0.987 -0.260 -5.090 1.00 0.00 O ATOM 406 CB GLU A 30 0.653 -2.520 -6.193 1.00 0.00 C ATOM 407 CG GLU A 30 -0.278 -3.495 -5.407 1.00 0.00 C ATOM 408 CD GLU A 30 -0.534 -2.982 -3.969 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.441 -2.743 -3.275 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.701 -2.857 -3.637 1.00 0.00 O ATOM 0 H GLU A 30 0.686 -0.361 -8.588 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.687 -1.987 -7.835 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.292 -3.087 -6.870 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.309 -1.997 -5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.227 -3.601 -5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.177 -4.485 -5.368 1.00 0.00 H new