USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 59:sc= 1.16 USER MOD Single : A 3 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.82) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.42! USER MOD Single : A 27 GLN : amide:sc= -0.345 K(o=-0.35,f=-2.4!) USER MOD Single : A 29 ASN : amide:sc= -0.35 X(o=-0.35,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.707 -22.213 -14.908 1.00 0.00 N ATOM 2 CA GLY A 1 0.470 -21.713 -14.248 1.00 0.00 C ATOM 3 C GLY A 1 0.648 -20.334 -13.646 1.00 0.00 C ATOM 4 O GLY A 1 0.772 -20.193 -12.429 1.00 0.00 O ATOM 0 H1 GLY A 1 1.532 -23.159 -15.303 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.979 -21.563 -15.673 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.476 -22.266 -14.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.340 -21.686 -14.976 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.172 -22.411 -13.466 1.00 0.00 H new ATOM 10 N SER A 2 0.662 -19.315 -14.498 1.00 0.00 N ATOM 11 CA SER A 2 0.827 -17.939 -14.042 1.00 0.00 C ATOM 12 C SER A 2 -0.369 -17.495 -13.208 1.00 0.00 C ATOM 13 O SER A 2 -1.312 -16.895 -13.725 1.00 0.00 O ATOM 14 CB SER A 2 1.007 -17.000 -15.234 1.00 0.00 C ATOM 15 OG SER A 2 -0.179 -16.924 -16.007 1.00 0.00 O ATOM 0 H SER A 2 0.561 -19.415 -15.508 1.00 0.00 H new ATOM 0 HA SER A 2 1.720 -17.896 -13.418 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.278 -16.006 -14.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.829 -17.352 -15.857 1.00 0.00 H new ATOM 0 HG SER A 2 -0.916 -16.608 -15.444 1.00 0.00 H new ATOM 21 N GLN A 3 -0.323 -17.792 -11.913 1.00 0.00 N ATOM 22 CA GLN A 3 -1.398 -17.427 -11.005 1.00 0.00 C ATOM 23 C GLN A 3 -1.002 -16.221 -10.158 1.00 0.00 C ATOM 24 O GLN A 3 0.062 -16.209 -9.539 1.00 0.00 O ATOM 25 CB GLN A 3 -1.743 -18.611 -10.104 1.00 0.00 C ATOM 26 CG GLN A 3 -2.847 -18.312 -9.111 1.00 0.00 C ATOM 27 CD GLN A 3 -4.130 -19.057 -9.420 1.00 0.00 C ATOM 28 OE1 GLN A 3 -4.407 -19.389 -10.572 1.00 0.00 O ATOM 29 NE2 GLN A 3 -4.923 -19.327 -8.388 1.00 0.00 N ATOM 0 H GLN A 3 0.452 -18.286 -11.470 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.275 -17.159 -11.595 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.042 -19.455 -10.725 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.849 -18.917 -9.560 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.510 -18.577 -8.109 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.046 -17.240 -9.107 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.655 -19.033 -7.449 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.799 -19.828 -8.535 1.00 0.00 H new ATOM 38 N ILE A 4 -1.860 -15.205 -10.140 1.00 0.00 N ATOM 39 CA ILE A 4 -1.590 -13.992 -9.372 1.00 0.00 C ATOM 40 C ILE A 4 -1.182 -14.312 -7.942 1.00 0.00 C ATOM 41 O ILE A 4 -1.656 -15.281 -7.347 1.00 0.00 O ATOM 42 CB ILE A 4 -2.796 -13.026 -9.334 1.00 0.00 C ATOM 43 CG1 ILE A 4 -4.061 -13.721 -8.816 1.00 0.00 C ATOM 44 CG2 ILE A 4 -3.027 -12.403 -10.699 1.00 0.00 C ATOM 45 CD1 ILE A 4 -4.771 -12.925 -7.748 1.00 0.00 C ATOM 0 H ILE A 4 -2.745 -15.196 -10.646 1.00 0.00 H new ATOM 0 HA ILE A 4 -0.767 -13.501 -9.891 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.560 -12.226 -8.632 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.743 -13.892 -9.649 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.795 -14.699 -8.416 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.880 -11.726 -10.650 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.139 -11.847 -11.000 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.227 -13.188 -11.428 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.658 -13.466 -7.420 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.102 -12.777 -6.900 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.066 -11.956 -8.152 1.00 0.00 H new ATOM 57 N THR A 5 -0.298 -13.486 -7.401 1.00 0.00 N ATOM 58 CA THR A 5 0.186 -13.666 -6.035 1.00 0.00 C ATOM 59 C THR A 5 -0.337 -12.563 -5.122 1.00 0.00 C ATOM 60 O THR A 5 -0.456 -12.745 -3.911 1.00 0.00 O ATOM 61 CB THR A 5 1.715 -13.688 -6.011 1.00 0.00 C ATOM 62 OG1 THR A 5 2.214 -14.778 -6.766 1.00 0.00 O ATOM 63 CG2 THR A 5 2.292 -13.796 -4.616 1.00 0.00 C ATOM 0 H THR A 5 0.101 -12.682 -7.886 1.00 0.00 H new ATOM 0 HA THR A 5 -0.187 -14.622 -5.667 1.00 0.00 H new ATOM 0 HB THR A 5 2.022 -12.735 -6.441 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.194 -14.773 -6.739 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.380 -13.806 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.968 -12.942 -4.021 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.944 -14.717 -4.149 1.00 0.00 H new ATOM 71 N GLY A 6 -0.646 -11.426 -5.718 1.00 0.00 N ATOM 72 CA GLY A 6 -1.155 -10.299 -4.961 1.00 0.00 C ATOM 73 C GLY A 6 -0.151 -9.778 -3.953 1.00 0.00 C ATOM 74 O GLY A 6 -0.115 -10.235 -2.810 1.00 0.00 O ATOM 0 H GLY A 6 -0.554 -11.259 -6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.426 -9.497 -5.647 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.066 -10.596 -4.442 1.00 0.00 H new ATOM 78 N THR A 7 0.668 -8.820 -4.374 1.00 0.00 N ATOM 79 CA THR A 7 1.671 -8.241 -3.505 1.00 0.00 C ATOM 80 C THR A 7 1.073 -7.106 -2.697 1.00 0.00 C ATOM 81 O THR A 7 1.090 -7.127 -1.467 1.00 0.00 O ATOM 82 CB THR A 7 2.851 -7.728 -4.329 1.00 0.00 C ATOM 83 OG1 THR A 7 3.245 -8.686 -5.297 1.00 0.00 O ATOM 84 CG2 THR A 7 4.062 -7.395 -3.490 1.00 0.00 C ATOM 0 H THR A 7 0.652 -8.431 -5.317 1.00 0.00 H new ATOM 0 HA THR A 7 2.026 -9.012 -2.821 1.00 0.00 H new ATOM 0 HB THR A 7 2.496 -6.814 -4.805 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.000 -8.337 -5.814 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.864 -7.037 -4.135 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.803 -6.620 -2.769 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.394 -8.288 -2.960 1.00 0.00 H new ATOM 92 N CYS A 8 0.549 -6.109 -3.398 1.00 0.00 N ATOM 93 CA CYS A 8 -0.044 -4.964 -2.736 1.00 0.00 C ATOM 94 C CYS A 8 -1.401 -5.315 -2.170 1.00 0.00 C ATOM 95 O CYS A 8 -2.291 -5.743 -2.905 1.00 0.00 O ATOM 96 CB CYS A 8 -0.227 -3.796 -3.687 1.00 0.00 C ATOM 97 SG CYS A 8 1.248 -3.376 -4.674 1.00 0.00 S ATOM 0 H CYS A 8 0.524 -6.073 -4.417 1.00 0.00 H new ATOM 0 HA CYS A 8 0.642 -4.680 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.049 -4.024 -4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.523 -2.919 -3.111 1.00 0.00 H new ATOM 102 N PRO A 9 -1.608 -5.105 -0.869 1.00 0.00 N ATOM 103 CA PRO A 9 -2.893 -5.372 -0.256 1.00 0.00 C ATOM 104 C PRO A 9 -3.970 -4.569 -0.962 1.00 0.00 C ATOM 105 O PRO A 9 -3.754 -3.419 -1.336 1.00 0.00 O ATOM 106 CB PRO A 9 -2.718 -4.907 1.190 1.00 0.00 C ATOM 107 CG PRO A 9 -1.251 -4.905 1.413 1.00 0.00 C ATOM 108 CD PRO A 9 -0.638 -4.561 0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -3.193 -6.418 -0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.142 -3.914 1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.223 -5.578 1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.972 -4.177 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.907 -5.879 1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.511 -3.485 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.346 -5.013 -0.030 1.00 0.00 H new ATOM 116 N SER A 10 -5.117 -5.179 -1.152 1.00 0.00 N ATOM 117 CA SER A 10 -6.238 -4.529 -1.827 1.00 0.00 C ATOM 118 C SER A 10 -6.474 -3.127 -1.275 1.00 0.00 C ATOM 119 O SER A 10 -6.884 -2.207 -1.994 1.00 0.00 O ATOM 120 CB SER A 10 -7.508 -5.370 -1.685 1.00 0.00 C ATOM 121 OG SER A 10 -7.327 -6.666 -2.232 1.00 0.00 O ATOM 0 H SER A 10 -5.308 -6.134 -0.849 1.00 0.00 H new ATOM 0 HA SER A 10 -5.987 -4.442 -2.884 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.778 -5.451 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.336 -4.872 -2.189 1.00 0.00 H new ATOM 0 HG SER A 10 -8.152 -7.184 -2.127 1.00 0.00 H new ATOM 127 N VAL A 11 -6.204 -2.976 0.007 1.00 0.00 N ATOM 128 CA VAL A 11 -6.377 -1.698 0.677 1.00 0.00 C ATOM 129 C VAL A 11 -5.533 -0.626 0.009 1.00 0.00 C ATOM 130 O VAL A 11 -5.874 0.555 0.047 1.00 0.00 O ATOM 131 CB VAL A 11 -6.024 -1.763 2.179 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.120 -2.485 2.949 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.676 -2.431 2.418 1.00 0.00 C ATOM 0 H VAL A 11 -5.862 -3.725 0.609 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.434 -1.445 0.593 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.949 -0.738 2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.857 -2.523 4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.062 -1.950 2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.227 -3.499 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.467 -2.456 3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.700 -3.449 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.895 -1.867 1.908 1.00 0.00 H new ATOM 143 N CYS A 12 -4.441 -1.041 -0.622 1.00 0.00 N ATOM 144 CA CYS A 12 -3.581 -0.106 -1.310 1.00 0.00 C ATOM 145 C CYS A 12 -4.260 0.400 -2.572 1.00 0.00 C ATOM 146 O CYS A 12 -3.966 1.495 -3.049 1.00 0.00 O ATOM 147 CB CYS A 12 -2.245 -0.760 -1.643 1.00 0.00 C ATOM 148 SG CYS A 12 -1.101 -0.852 -0.233 1.00 0.00 S ATOM 0 H CYS A 12 -4.138 -2.014 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.392 0.744 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.428 -1.767 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.769 -0.202 -2.449 1.00 0.00 H new ATOM 153 N SER A 13 -5.205 -0.381 -3.087 1.00 0.00 N ATOM 154 CA SER A 13 -5.950 0.035 -4.260 1.00 0.00 C ATOM 155 C SER A 13 -6.842 1.185 -3.839 1.00 0.00 C ATOM 156 O SER A 13 -7.052 2.142 -4.585 1.00 0.00 O ATOM 157 CB SER A 13 -6.789 -1.119 -4.820 1.00 0.00 C ATOM 158 OG SER A 13 -6.814 -1.100 -6.239 1.00 0.00 O ATOM 0 H SER A 13 -5.467 -1.293 -2.713 1.00 0.00 H new ATOM 0 HA SER A 13 -5.267 0.343 -5.051 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.381 -2.069 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.807 -1.051 -4.436 1.00 0.00 H new ATOM 0 HG SER A 13 -7.355 -1.849 -6.567 1.00 0.00 H new ATOM 164 N GLY A 14 -7.334 1.092 -2.604 1.00 0.00 N ATOM 165 CA GLY A 14 -8.162 2.141 -2.063 1.00 0.00 C ATOM 166 C GLY A 14 -7.385 3.105 -1.181 1.00 0.00 C ATOM 167 O GLY A 14 -6.976 4.173 -1.639 1.00 0.00 O ATOM 0 H GLY A 14 -7.170 0.306 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.622 2.694 -2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.972 1.697 -1.484 1.00 0.00 H new ATOM 171 N ASP A 15 -7.180 2.738 0.087 1.00 0.00 N ATOM 172 CA ASP A 15 -6.454 3.584 1.017 1.00 0.00 C ATOM 173 C ASP A 15 -4.952 3.467 0.865 1.00 0.00 C ATOM 174 O ASP A 15 -4.352 2.449 1.207 1.00 0.00 O ATOM 175 CB ASP A 15 -6.834 3.288 2.443 1.00 0.00 C ATOM 176 CG ASP A 15 -8.321 3.048 2.626 1.00 0.00 C ATOM 177 OD1 ASP A 15 -8.830 2.044 2.086 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.974 3.864 3.309 1.00 0.00 O ATOM 0 H ASP A 15 -7.510 1.859 0.486 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.740 4.607 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.286 2.410 2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.526 4.121 3.075 1.00 0.00 H new ATOM 183 N CYS A 16 -4.360 4.526 0.380 1.00 0.00 N ATOM 184 CA CYS A 16 -2.915 4.592 0.200 1.00 0.00 C ATOM 185 C CYS A 16 -2.201 4.970 1.493 1.00 0.00 C ATOM 186 O CYS A 16 -1.349 5.861 1.496 1.00 0.00 O ATOM 187 CB CYS A 16 -2.577 5.576 -0.914 1.00 0.00 C ATOM 188 SG CYS A 16 -0.833 5.558 -1.459 1.00 0.00 S ATOM 0 H CYS A 16 -4.855 5.371 0.096 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.563 3.600 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.212 5.361 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.826 6.582 -0.577 1.00 0.00 H new ATOM 193 N TYR A 17 -2.549 4.314 2.590 1.00 0.00 N ATOM 194 CA TYR A 17 -1.920 4.634 3.868 1.00 0.00 C ATOM 195 C TYR A 17 -0.453 4.196 3.903 1.00 0.00 C ATOM 196 O TYR A 17 -0.026 3.325 3.145 1.00 0.00 O ATOM 197 CB TYR A 17 -2.650 4.051 5.096 1.00 0.00 C ATOM 198 CG TYR A 17 -3.628 2.913 4.884 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.276 1.777 4.173 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.895 2.947 5.473 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.137 0.726 4.046 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.771 1.891 5.339 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.387 0.782 4.627 1.00 0.00 C ATOM 204 OH TYR A 17 -6.250 -0.280 4.506 1.00 0.00 O ATOM 0 H TYR A 17 -3.248 3.572 2.626 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.986 5.720 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.892 3.709 5.801 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.190 4.866 5.578 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.302 1.722 3.710 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.193 3.815 6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.840 -0.151 3.490 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.751 1.936 5.790 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.086 -0.077 4.975 1.00 0.00 H new ATOM 214 N PRO A 18 0.335 4.833 4.794 1.00 0.00 N ATOM 215 CA PRO A 18 1.770 4.567 4.962 1.00 0.00 C ATOM 216 C PRO A 18 2.153 3.090 4.920 1.00 0.00 C ATOM 217 O PRO A 18 3.321 2.764 4.700 1.00 0.00 O ATOM 218 CB PRO A 18 2.061 5.133 6.348 1.00 0.00 C ATOM 219 CG PRO A 18 1.095 6.252 6.517 1.00 0.00 C ATOM 220 CD PRO A 18 -0.124 5.901 5.703 1.00 0.00 C ATOM 0 HA PRO A 18 2.340 5.010 4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.926 4.375 7.120 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.090 5.485 6.423 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.834 6.382 7.567 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.529 7.192 6.177 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.941 5.558 6.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.493 6.764 5.148 1.00 0.00 H new ATOM 228 N GLU A 19 1.198 2.192 5.142 1.00 0.00 N ATOM 229 CA GLU A 19 1.515 0.760 5.133 1.00 0.00 C ATOM 230 C GLU A 19 1.839 0.286 3.721 1.00 0.00 C ATOM 231 O GLU A 19 2.536 -0.710 3.530 1.00 0.00 O ATOM 232 CB GLU A 19 0.363 -0.072 5.709 1.00 0.00 C ATOM 233 CG GLU A 19 0.506 -0.360 7.194 1.00 0.00 C ATOM 234 CD GLU A 19 -0.789 -0.157 7.956 1.00 0.00 C ATOM 235 OE1 GLU A 19 -1.591 0.707 7.543 1.00 0.00 O ATOM 236 OE2 GLU A 19 -1.002 -0.863 8.964 1.00 0.00 O ATOM 0 H GLU A 19 0.221 2.418 5.326 1.00 0.00 H new ATOM 0 HA GLU A 19 2.391 0.617 5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.576 0.455 5.538 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.302 -1.016 5.168 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.846 -1.387 7.330 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.275 0.288 7.613 1.00 0.00 H new ATOM 243 N CYS A 20 1.310 0.998 2.740 1.00 0.00 N ATOM 244 CA CYS A 20 1.514 0.657 1.346 1.00 0.00 C ATOM 245 C CYS A 20 2.968 0.849 0.930 1.00 0.00 C ATOM 246 O CYS A 20 3.525 1.937 1.077 1.00 0.00 O ATOM 247 CB CYS A 20 0.613 1.527 0.477 1.00 0.00 C ATOM 248 SG CYS A 20 -1.134 1.032 0.516 1.00 0.00 S ATOM 0 H CYS A 20 0.730 1.824 2.888 1.00 0.00 H new ATOM 0 HA CYS A 20 1.263 -0.395 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.696 2.563 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.969 1.490 -0.552 1.00 0.00 H new ATOM 253 N PRO A 21 3.601 -0.206 0.390 1.00 0.00 N ATOM 254 CA PRO A 21 4.987 -0.134 -0.057 1.00 0.00 C ATOM 255 C PRO A 21 5.138 0.729 -1.305 1.00 0.00 C ATOM 256 O PRO A 21 4.154 1.205 -1.871 1.00 0.00 O ATOM 257 CB PRO A 21 5.363 -1.590 -0.344 1.00 0.00 C ATOM 258 CG PRO A 21 4.075 -2.294 -0.584 1.00 0.00 C ATOM 259 CD PRO A 21 3.012 -1.540 0.171 1.00 0.00 C ATOM 0 HA PRO A 21 5.633 0.329 0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.017 -1.662 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.900 -2.030 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.844 -2.323 -1.649 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.131 -3.327 -0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.086 -1.477 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.771 -2.029 1.115 1.00 0.00 H new ATOM 267 N PRO A 22 6.384 0.951 -1.733 1.00 0.00 N ATOM 268 CA PRO A 22 6.703 1.769 -2.903 1.00 0.00 C ATOM 269 C PRO A 22 6.095 1.251 -4.206 1.00 0.00 C ATOM 270 O PRO A 22 6.347 0.125 -4.632 1.00 0.00 O ATOM 271 CB PRO A 22 8.240 1.715 -2.980 1.00 0.00 C ATOM 272 CG PRO A 22 8.678 1.301 -1.622 1.00 0.00 C ATOM 273 CD PRO A 22 7.587 0.421 -1.095 1.00 0.00 C ATOM 0 HA PRO A 22 6.292 2.772 -2.793 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.573 1.004 -3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.656 2.686 -3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.627 0.766 -1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.828 2.167 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.753 -0.624 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.520 0.471 -0.008 1.00 0.00 H new ATOM 281 N GLY A 23 5.337 2.129 -4.849 1.00 0.00 N ATOM 282 CA GLY A 23 4.727 1.836 -6.132 1.00 0.00 C ATOM 283 C GLY A 23 3.431 1.060 -6.078 1.00 0.00 C ATOM 284 O GLY A 23 2.908 0.671 -7.122 1.00 0.00 O ATOM 0 H GLY A 23 5.130 3.062 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.545 2.777 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.441 1.274 -6.734 1.00 0.00 H new ATOM 288 N CYS A 24 2.875 0.857 -4.890 1.00 0.00 N ATOM 289 CA CYS A 24 1.609 0.155 -4.796 1.00 0.00 C ATOM 290 C CYS A 24 0.462 1.130 -4.979 1.00 0.00 C ATOM 291 O CYS A 24 -0.593 0.780 -5.506 1.00 0.00 O ATOM 292 CB CYS A 24 1.472 -0.598 -3.473 1.00 0.00 C ATOM 293 SG CYS A 24 2.347 -2.193 -3.445 1.00 0.00 S ATOM 0 H CYS A 24 3.271 1.161 -4.001 1.00 0.00 H new ATOM 0 HA CYS A 24 1.578 -0.588 -5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.853 0.029 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.415 -0.770 -3.271 1.00 0.00 H new ATOM 298 N CYS A 25 0.666 2.350 -4.495 1.00 0.00 N ATOM 299 CA CYS A 25 -0.329 3.360 -4.546 1.00 0.00 C ATOM 300 C CYS A 25 0.293 4.755 -4.542 1.00 0.00 C ATOM 301 O CYS A 25 1.379 4.961 -4.001 1.00 0.00 O ATOM 302 CB CYS A 25 -1.185 3.169 -3.336 1.00 0.00 C ATOM 303 SG CYS A 25 -0.394 3.594 -1.744 1.00 0.00 S ATOM 0 H CYS A 25 1.539 2.646 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.910 3.280 -5.465 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.085 3.774 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.504 2.127 -3.298 1.00 0.00 H new ATOM 308 N GLY A 26 -0.402 5.704 -5.151 1.00 0.00 N ATOM 309 CA GLY A 26 0.084 7.056 -5.214 1.00 0.00 C ATOM 310 C GLY A 26 -0.843 7.964 -5.990 1.00 0.00 C ATOM 311 O GLY A 26 -0.805 7.995 -7.221 1.00 0.00 O ATOM 0 H GLY A 26 -1.303 5.554 -5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.205 7.443 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.070 7.064 -5.679 1.00 0.00 H new ATOM 315 N GLN A 27 -1.679 8.705 -5.274 1.00 0.00 N ATOM 316 CA GLN A 27 -2.623 9.618 -5.905 1.00 0.00 C ATOM 317 C GLN A 27 -2.088 11.047 -5.885 1.00 0.00 C ATOM 318 O GLN A 27 -2.414 11.828 -4.991 1.00 0.00 O ATOM 319 CB GLN A 27 -3.982 9.558 -5.197 1.00 0.00 C ATOM 320 CG GLN A 27 -4.582 8.161 -5.141 1.00 0.00 C ATOM 321 CD GLN A 27 -6.060 8.148 -5.477 1.00 0.00 C ATOM 322 OE1 GLN A 27 -6.577 9.082 -6.090 1.00 0.00 O ATOM 323 NE2 GLN A 27 -6.749 7.087 -5.075 1.00 0.00 N ATOM 0 H GLN A 27 -1.722 8.691 -4.255 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.751 9.309 -6.942 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.869 9.936 -4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.678 10.222 -5.709 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.049 7.513 -5.837 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.436 7.747 -4.143 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.280 6.336 -4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.748 7.023 -5.272 1.00 0.00 H new ATOM 332 N VAL A 28 -1.269 11.382 -6.876 1.00 0.00 N ATOM 333 CA VAL A 28 -0.695 12.716 -6.969 1.00 0.00 C ATOM 334 C VAL A 28 -1.717 13.712 -7.505 1.00 0.00 C ATOM 335 O VAL A 28 -2.458 13.414 -8.441 1.00 0.00 O ATOM 336 CB VAL A 28 0.562 12.741 -7.865 1.00 0.00 C ATOM 337 CG1 VAL A 28 1.676 11.895 -7.265 1.00 0.00 C ATOM 338 CG2 VAL A 28 0.242 12.293 -9.286 1.00 0.00 C ATOM 0 H VAL A 28 -0.989 10.748 -7.624 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.403 13.004 -5.959 1.00 0.00 H new ATOM 0 HB VAL A 28 0.910 13.773 -7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.550 11.930 -7.916 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.940 12.285 -6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.337 10.864 -7.167 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.149 12.323 -9.890 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.149 11.276 -9.267 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.504 12.960 -9.719 1.00 0.00 H new ATOM 348 N ASN A 29 -1.758 14.893 -6.898 1.00 0.00 N ATOM 349 CA ASN A 29 -2.698 15.929 -7.309 1.00 0.00 C ATOM 350 C ASN A 29 -4.134 15.454 -7.120 1.00 0.00 C ATOM 351 O ASN A 29 -4.755 14.936 -8.049 1.00 0.00 O ATOM 352 CB ASN A 29 -2.463 16.315 -8.772 1.00 0.00 C ATOM 353 CG ASN A 29 -3.388 17.426 -9.234 1.00 0.00 C ATOM 354 OD1 ASN A 29 -3.975 17.351 -10.314 1.00 0.00 O ATOM 355 ND2 ASN A 29 -3.523 18.465 -8.417 1.00 0.00 N ATOM 0 H ASN A 29 -1.152 15.156 -6.121 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.534 16.806 -6.683 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.428 16.632 -8.899 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.608 15.439 -9.404 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.132 19.241 -8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.018 18.486 -7.531 1.00 0.00 H new ATOM 362 N LEU A 30 -4.655 15.631 -5.911 1.00 0.00 N ATOM 363 CA LEU A 30 -6.019 15.217 -5.599 1.00 0.00 C ATOM 364 C LEU A 30 -7.002 16.374 -5.762 1.00 0.00 C ATOM 365 O LEU A 30 -8.039 16.417 -5.102 1.00 0.00 O ATOM 366 CB LEU A 30 -6.100 14.660 -4.173 1.00 0.00 C ATOM 367 CG LEU A 30 -5.486 15.545 -3.082 1.00 0.00 C ATOM 368 CD1 LEU A 30 -6.550 16.421 -2.437 1.00 0.00 C ATOM 369 CD2 LEU A 30 -4.790 14.688 -2.034 1.00 0.00 C ATOM 0 H LEU A 30 -4.155 16.058 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.294 14.433 -6.304 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.148 14.487 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.603 13.690 -4.152 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.745 16.197 -3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.093 17.041 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.003 17.060 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.317 15.790 -1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.359 15.331 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.513 14.012 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.998 14.107 -2.507 1.00 0.00 H new ATOM 381 N ASN A 31 -6.671 17.308 -6.649 1.00 0.00 N ATOM 382 CA ASN A 31 -7.530 18.461 -6.899 1.00 0.00 C ATOM 383 C ASN A 31 -7.697 19.300 -5.637 1.00 0.00 C ATOM 384 O ASN A 31 -7.043 20.360 -5.541 1.00 0.00 O ATOM 385 CB ASN A 31 -8.900 18.002 -7.407 1.00 0.00 C ATOM 386 CG ASN A 31 -8.872 17.596 -8.869 1.00 0.00 C ATOM 387 OD1 ASN A 31 -8.060 16.595 -9.190 1.00 0.00 O flip ATOM 388 ND2 ASN A 31 -9.574 18.174 -9.698 1.00 0.00 N flip ATOM 389 OXT ASN A 31 -8.480 18.891 -4.754 1.00 0.00 O ATOM 0 H ASN A 31 -5.816 17.289 -7.205 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.055 19.078 -7.662 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.243 17.160 -6.806 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.623 18.807 -7.271 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.183 18.938 -9.406 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.547 17.889 -10.677 1.00 0.00 H new TER 396 ASN A 31