USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 180:sc= 0.0171 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0852 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.138 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0069 USER MOD Single : A 27 GLN : amide:sc= -0.923 K(o=-0.92,f=-2.8!) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 31 ASN : amide:sc= 0.73 K(o=0.73,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.579 -1.640 -6.888 1.00 0.00 N ATOM 2 CA GLY A 1 -14.255 -3.093 -6.843 1.00 0.00 C ATOM 3 C GLY A 1 -12.877 -3.366 -6.272 1.00 0.00 C ATOM 4 O GLY A 1 -12.747 -3.810 -5.132 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.531 -1.509 -7.286 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.549 -1.248 -5.925 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.884 -1.148 -7.484 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.003 -3.610 -6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.315 -3.506 -7.850 1.00 0.00 H new ATOM 10 N SER A 2 -11.846 -3.102 -7.070 1.00 0.00 N ATOM 11 CA SER A 2 -10.468 -3.325 -6.641 1.00 0.00 C ATOM 12 C SER A 2 -9.930 -2.109 -5.886 1.00 0.00 C ATOM 13 O SER A 2 -9.790 -1.029 -6.460 1.00 0.00 O ATOM 14 CB SER A 2 -9.572 -3.626 -7.849 1.00 0.00 C ATOM 15 OG SER A 2 -10.326 -4.040 -8.979 1.00 0.00 O ATOM 0 H SER A 2 -11.938 -2.734 -8.017 1.00 0.00 H new ATOM 0 HA SER A 2 -10.459 -4.184 -5.970 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.995 -2.737 -8.104 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.857 -4.405 -7.585 1.00 0.00 H new ATOM 0 HG SER A 2 -9.720 -4.221 -9.728 1.00 0.00 H new ATOM 21 N GLN A 3 -9.627 -2.288 -4.600 1.00 0.00 N ATOM 22 CA GLN A 3 -9.104 -1.204 -3.777 1.00 0.00 C ATOM 23 C GLN A 3 -10.100 -0.051 -3.711 1.00 0.00 C ATOM 24 O GLN A 3 -10.880 0.167 -4.638 1.00 0.00 O ATOM 25 CB GLN A 3 -7.772 -0.716 -4.339 1.00 0.00 C ATOM 26 CG GLN A 3 -6.657 -1.747 -4.255 1.00 0.00 C ATOM 27 CD GLN A 3 -5.458 -1.247 -3.471 1.00 0.00 C ATOM 28 OE1 GLN A 3 -5.473 -1.220 -2.241 1.00 0.00 O ATOM 29 NE2 GLN A 3 -4.412 -0.848 -4.184 1.00 0.00 N ATOM 0 H GLN A 3 -9.736 -3.175 -4.108 1.00 0.00 H new ATOM 0 HA GLN A 3 -8.946 -1.582 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.911 -0.429 -5.381 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.467 0.181 -3.799 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.040 -2.654 -3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -6.341 -2.018 -5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.444 -0.888 -5.203 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.576 -0.501 -3.713 1.00 0.00 H new ATOM 38 N ILE A 4 -10.069 0.682 -2.608 1.00 0.00 N ATOM 39 CA ILE A 4 -10.962 1.807 -2.411 1.00 0.00 C ATOM 40 C ILE A 4 -10.186 3.107 -2.190 1.00 0.00 C ATOM 41 O ILE A 4 -10.465 4.121 -2.831 1.00 0.00 O ATOM 42 CB ILE A 4 -11.922 1.567 -1.225 1.00 0.00 C ATOM 43 CG1 ILE A 4 -11.166 1.258 0.075 1.00 0.00 C ATOM 44 CG2 ILE A 4 -12.901 0.445 -1.547 1.00 0.00 C ATOM 45 CD1 ILE A 4 -11.249 2.374 1.080 1.00 0.00 C ATOM 0 H ILE A 4 -9.429 0.513 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.551 1.903 -3.323 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.479 2.491 -1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.570 0.347 0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.119 1.062 -0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.569 0.291 -0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.486 0.714 -2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.349 -0.474 -1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.696 2.097 1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.819 3.280 0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.293 2.554 1.338 1.00 0.00 H new ATOM 57 N THR A 5 -9.211 3.069 -1.287 1.00 0.00 N ATOM 58 CA THR A 5 -8.394 4.238 -0.987 1.00 0.00 C ATOM 59 C THR A 5 -7.155 3.838 -0.193 1.00 0.00 C ATOM 60 O THR A 5 -6.920 2.655 0.051 1.00 0.00 O ATOM 61 CB THR A 5 -9.211 5.268 -0.204 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.555 6.523 -0.191 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.477 4.877 1.238 1.00 0.00 C ATOM 0 H THR A 5 -8.968 2.237 -0.749 1.00 0.00 H new ATOM 0 HA THR A 5 -8.073 4.684 -1.928 1.00 0.00 H new ATOM 0 HB THR A 5 -10.167 5.320 -0.725 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.094 7.168 0.313 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.061 5.658 1.725 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.032 3.939 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.529 4.753 1.762 1.00 0.00 H new ATOM 71 N GLY A 6 -6.375 4.829 0.222 1.00 0.00 N ATOM 72 CA GLY A 6 -5.179 4.563 0.999 1.00 0.00 C ATOM 73 C GLY A 6 -4.016 3.985 0.204 1.00 0.00 C ATOM 74 O GLY A 6 -4.218 3.202 -0.724 1.00 0.00 O ATOM 0 H GLY A 6 -6.550 5.816 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.854 5.491 1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.431 3.871 1.802 1.00 0.00 H new ATOM 78 N THR A 7 -2.783 4.344 0.601 1.00 0.00 N ATOM 79 CA THR A 7 -1.582 3.833 -0.040 1.00 0.00 C ATOM 80 C THR A 7 -0.529 3.559 1.010 1.00 0.00 C ATOM 81 O THR A 7 -0.381 4.308 1.976 1.00 0.00 O ATOM 82 CB THR A 7 -1.009 4.802 -1.064 1.00 0.00 C ATOM 83 OG1 THR A 7 -2.026 5.604 -1.639 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.264 4.104 -2.187 1.00 0.00 C ATOM 0 H THR A 7 -2.603 4.991 1.369 1.00 0.00 H new ATOM 0 HA THR A 7 -1.862 2.919 -0.564 1.00 0.00 H new ATOM 0 HB THR A 7 -0.304 5.422 -0.511 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.629 6.218 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.121 4.847 -2.885 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.566 3.531 -1.772 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.943 3.431 -2.711 1.00 0.00 H new ATOM 92 N CYS A 8 0.207 2.498 0.803 1.00 0.00 N ATOM 93 CA CYS A 8 1.267 2.097 1.690 1.00 0.00 C ATOM 94 C CYS A 8 2.536 2.882 1.399 1.00 0.00 C ATOM 95 O CYS A 8 2.651 3.470 0.324 1.00 0.00 O ATOM 96 CB CYS A 8 1.489 0.602 1.582 1.00 0.00 C ATOM 97 SG CYS A 8 0.220 -0.399 2.421 1.00 0.00 S ATOM 0 H CYS A 8 0.085 1.879 0.001 1.00 0.00 H new ATOM 0 HA CYS A 8 0.981 2.321 2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.517 0.325 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.465 0.359 2.002 1.00 0.00 H new ATOM 102 N PRO A 9 3.503 2.915 2.347 1.00 0.00 N ATOM 103 CA PRO A 9 4.769 3.624 2.193 1.00 0.00 C ATOM 104 C PRO A 9 5.181 3.790 0.739 1.00 0.00 C ATOM 105 O PRO A 9 4.587 3.198 -0.160 1.00 0.00 O ATOM 106 CB PRO A 9 5.756 2.737 2.957 1.00 0.00 C ATOM 107 CG PRO A 9 4.928 1.915 3.907 1.00 0.00 C ATOM 108 CD PRO A 9 3.468 2.229 3.641 1.00 0.00 C ATOM 0 HA PRO A 9 4.718 4.646 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.315 2.098 2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.485 3.341 3.497 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.123 0.852 3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.187 2.149 4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.862 1.324 3.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.044 2.862 4.421 1.00 0.00 H new ATOM 116 N SER A 10 6.206 4.582 0.495 1.00 0.00 N ATOM 117 CA SER A 10 6.657 4.796 -0.863 1.00 0.00 C ATOM 118 C SER A 10 6.925 3.470 -1.549 1.00 0.00 C ATOM 119 O SER A 10 7.780 2.699 -1.111 1.00 0.00 O ATOM 120 CB SER A 10 7.932 5.631 -0.879 1.00 0.00 C ATOM 121 OG SER A 10 8.168 6.239 0.379 1.00 0.00 O ATOM 0 H SER A 10 6.735 5.082 1.210 1.00 0.00 H new ATOM 0 HA SER A 10 5.870 5.328 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.779 4.999 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.855 6.400 -1.648 1.00 0.00 H new ATOM 0 HG SER A 10 8.993 6.766 0.338 1.00 0.00 H new ATOM 127 N GLY A 11 6.259 3.245 -2.672 1.00 0.00 N ATOM 128 CA GLY A 11 6.544 2.044 -3.420 1.00 0.00 C ATOM 129 C GLY A 11 6.043 0.776 -2.772 1.00 0.00 C ATOM 130 O GLY A 11 6.419 -0.312 -3.210 1.00 0.00 O ATOM 0 H GLY A 11 5.545 3.856 -3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.098 2.133 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.622 1.965 -3.561 1.00 0.00 H new ATOM 134 N CYS A 12 5.206 0.863 -1.739 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.349 -1.099 1.00 0.00 C ATOM 136 C CYS A 12 3.666 -1.046 -1.959 1.00 0.00 C ATOM 137 O CYS A 12 3.027 -0.422 -2.806 1.00 0.00 O ATOM 138 CB CYS A 12 4.093 -0.025 0.251 1.00 0.00 C ATOM 139 SG CYS A 12 3.835 -1.491 1.305 1.00 0.00 S ATOM 0 H CYS A 12 4.866 1.737 -1.337 1.00 0.00 H new ATOM 0 HA CYS A 12 5.563 -1.015 -0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.737 0.681 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.136 0.473 0.094 1.00 0.00 H new ATOM 144 N SER A 13 3.464 -2.334 -1.705 1.00 0.00 N ATOM 145 CA SER A 13 2.456 -3.105 -2.421 1.00 0.00 C ATOM 146 C SER A 13 1.050 -2.675 -1.982 1.00 0.00 C ATOM 147 O SER A 13 0.711 -2.731 -0.802 1.00 0.00 O ATOM 148 CB SER A 13 2.671 -4.598 -2.186 1.00 0.00 C ATOM 149 OG SER A 13 3.841 -5.058 -2.838 1.00 0.00 O ATOM 0 H SER A 13 3.985 -2.866 -1.008 1.00 0.00 H new ATOM 0 HA SER A 13 2.552 -2.912 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.748 -4.793 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.807 -5.154 -2.550 1.00 0.00 H new ATOM 0 HG SER A 13 3.954 -6.017 -2.669 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.233 -2.938 1.00 0.00 N ATOM 156 CA GLY A 14 -1.109 -1.779 -2.633 1.00 0.00 C ATOM 157 C GLY A 14 -1.899 -2.756 -1.793 1.00 0.00 C ATOM 158 O GLY A 14 -2.573 -2.366 -0.841 1.00 0.00 O ATOM 0 H GLY A 14 0.502 -2.178 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.054 -0.824 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.643 -1.601 -3.567 1.00 0.00 H new ATOM 162 N ASP A 15 -1.861 -4.014 -2.178 1.00 0.00 N ATOM 163 CA ASP A 15 -2.630 -5.051 -1.492 1.00 0.00 C ATOM 164 C ASP A 15 -2.103 -5.269 -0.082 1.00 0.00 C ATOM 165 O ASP A 15 -2.728 -5.959 0.724 1.00 0.00 O ATOM 166 CB ASP A 15 -2.597 -6.375 -2.262 1.00 0.00 C ATOM 167 CG ASP A 15 -3.912 -7.126 -2.178 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.875 -6.711 -2.857 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.979 -8.126 -1.434 1.00 0.00 O ATOM 0 H ASP A 15 -1.306 -4.352 -2.964 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.663 -4.706 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.360 -6.178 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.798 -7.002 -1.867 1.00 0.00 H new ATOM 174 N CYS A 16 -0.976 -4.642 0.232 1.00 0.00 N ATOM 175 CA CYS A 16 -0.413 -4.741 1.568 1.00 0.00 C ATOM 176 C CYS A 16 -1.125 -3.745 2.480 1.00 0.00 C ATOM 177 O CYS A 16 -0.874 -3.700 3.684 1.00 0.00 O ATOM 178 CB CYS A 16 1.092 -4.450 1.564 1.00 0.00 C ATOM 179 SG CYS A 16 2.115 -5.753 0.801 1.00 0.00 S ATOM 0 H CYS A 16 -0.440 -4.065 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.556 -5.759 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.266 -3.513 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.423 -4.302 2.592 1.00 0.00 H new ATOM 184 N TYR A 17 -2.050 -2.976 1.896 1.00 0.00 N ATOM 185 CA TYR A 17 -2.845 -2.013 2.626 1.00 0.00 C ATOM 186 C TYR A 17 -4.000 -2.737 3.327 1.00 0.00 C ATOM 187 O TYR A 17 -4.514 -3.713 2.782 1.00 0.00 O ATOM 188 CB TYR A 17 -3.384 -0.987 1.630 1.00 0.00 C ATOM 189 CG TYR A 17 -3.762 0.315 2.272 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.816 1.309 2.444 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.044 0.531 2.746 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.129 2.488 3.073 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.378 1.714 3.374 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.415 2.691 3.541 1.00 0.00 C ATOM 195 OH TYR A 17 -4.738 3.871 4.171 1.00 0.00 O ATOM 0 H TYR A 17 -2.261 -3.013 0.899 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.243 -1.508 3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.630 -0.802 0.864 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.256 -1.403 1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.812 1.155 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.794 -0.237 2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.377 3.252 3.202 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.384 1.875 3.732 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.681 3.852 4.437 1.00 0.00 H new ATOM 205 N PRO A 18 -4.458 -2.303 4.522 1.00 0.00 N ATOM 206 CA PRO A 18 -3.943 -1.161 5.279 1.00 0.00 C ATOM 207 C PRO A 18 -2.824 -1.554 6.225 1.00 0.00 C ATOM 208 O PRO A 18 -2.427 -0.764 7.081 1.00 0.00 O ATOM 209 CB PRO A 18 -5.143 -0.726 6.131 1.00 0.00 C ATOM 210 CG PRO A 18 -6.156 -1.825 6.043 1.00 0.00 C ATOM 211 CD PRO A 18 -5.552 -2.945 5.244 1.00 0.00 C ATOM 0 HA PRO A 18 -3.543 -0.398 4.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.843 -0.559 7.165 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.558 0.213 5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.431 -2.172 7.039 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.069 -1.466 5.568 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.191 -3.747 5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.278 -3.387 4.561 1.00 0.00 H new ATOM 219 N GLU A 19 -2.324 -2.774 6.091 1.00 0.00 N ATOM 220 CA GLU A 19 -1.264 -3.243 6.964 1.00 0.00 C ATOM 221 C GLU A 19 -0.007 -2.410 6.752 1.00 0.00 C ATOM 222 O GLU A 19 0.615 -1.945 7.707 1.00 0.00 O ATOM 223 CB GLU A 19 -1.012 -4.734 6.719 1.00 0.00 C ATOM 224 CG GLU A 19 -0.074 -5.367 7.730 1.00 0.00 C ATOM 225 CD GLU A 19 -0.055 -6.880 7.650 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.049 -7.508 8.069 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.953 -7.440 7.170 1.00 0.00 O ATOM 0 H GLU A 19 -2.633 -3.450 5.392 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.564 -3.124 8.005 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.965 -5.263 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.597 -4.864 5.720 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.935 -4.987 7.570 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.373 -5.065 8.734 1.00 0.00 H new ATOM 234 N CYS A 20 0.348 -2.215 5.489 1.00 0.00 N ATOM 235 CA CYS A 20 1.513 -1.430 5.115 1.00 0.00 C ATOM 236 C CYS A 20 2.758 -1.760 5.943 1.00 0.00 C ATOM 237 O CYS A 20 3.496 -0.862 6.347 1.00 0.00 O ATOM 238 CB CYS A 20 1.183 0.051 5.262 1.00 0.00 C ATOM 239 SG CYS A 20 -0.136 0.619 4.144 1.00 0.00 S ATOM 0 H CYS A 20 -0.165 -2.598 4.695 1.00 0.00 H new ATOM 0 HA CYS A 20 1.750 -1.680 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.884 0.248 6.292 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.084 0.636 5.074 1.00 0.00 H new ATOM 244 N PRO A 21 3.031 -3.050 6.179 1.00 0.00 N ATOM 245 CA PRO A 21 4.213 -3.474 6.929 1.00 0.00 C ATOM 246 C PRO A 21 5.460 -3.355 6.054 1.00 0.00 C ATOM 247 O PRO A 21 5.358 -3.414 4.829 1.00 0.00 O ATOM 248 CB PRO A 21 3.909 -4.942 7.246 1.00 0.00 C ATOM 249 CG PRO A 21 3.088 -5.381 6.093 1.00 0.00 C ATOM 250 CD PRO A 21 2.239 -4.197 5.711 1.00 0.00 C ATOM 0 HA PRO A 21 4.406 -2.876 7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.822 -5.531 7.336 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.368 -5.046 8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.719 -5.693 5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.467 -6.236 6.360 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.067 -4.155 4.635 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.260 -4.232 6.189 1.00 0.00 H new ATOM 258 N PRO A 22 6.654 -3.170 6.643 1.00 0.00 N ATOM 259 CA PRO A 22 7.869 -3.032 5.847 1.00 0.00 C ATOM 260 C PRO A 22 8.112 -4.232 4.939 1.00 0.00 C ATOM 261 O PRO A 22 8.323 -4.093 3.735 1.00 0.00 O ATOM 262 CB PRO A 22 9.002 -2.890 6.871 1.00 0.00 C ATOM 263 CG PRO A 22 8.400 -3.053 8.231 1.00 0.00 C ATOM 264 CD PRO A 22 6.900 -3.064 8.093 1.00 0.00 C ATOM 0 HA PRO A 22 7.798 -2.175 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.771 -3.643 6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.483 -1.916 6.778 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.745 -3.980 8.689 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.714 -2.239 8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.460 -3.904 8.631 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.459 -2.156 8.503 1.00 0.00 H new ATOM 272 N GLY A 23 8.095 -5.403 5.541 1.00 0.00 N ATOM 273 CA GLY A 23 8.328 -6.643 4.822 1.00 0.00 C ATOM 274 C GLY A 23 7.429 -6.796 3.607 1.00 0.00 C ATOM 275 O GLY A 23 7.889 -7.154 2.522 1.00 0.00 O ATOM 0 H GLY A 23 7.920 -5.524 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.370 -6.684 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.167 -7.484 5.496 1.00 0.00 H new ATOM 279 N CYS A 24 6.149 -6.506 3.790 1.00 0.00 N ATOM 280 CA CYS A 24 5.180 -6.593 2.709 1.00 0.00 C ATOM 281 C CYS A 24 5.488 -5.538 1.652 1.00 0.00 C ATOM 282 O CYS A 24 5.210 -5.725 0.468 1.00 0.00 O ATOM 283 CB CYS A 24 3.780 -6.412 3.274 1.00 0.00 C ATOM 284 SG CYS A 24 2.424 -7.112 2.273 1.00 0.00 S ATOM 0 H CYS A 24 5.756 -6.207 4.683 1.00 0.00 H new ATOM 0 HA CYS A 24 5.239 -7.573 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.747 -6.866 4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.596 -5.346 3.405 1.00 0.00 H new ATOM 289 N CYS A 25 6.077 -4.430 2.096 1.00 0.00 N ATOM 290 CA CYS A 25 6.446 -3.340 1.206 1.00 0.00 C ATOM 291 C CYS A 25 7.686 -3.694 0.390 1.00 0.00 C ATOM 292 O CYS A 25 7.759 -3.425 -0.809 1.00 0.00 O ATOM 293 CB CYS A 25 6.728 -2.087 2.029 1.00 0.00 C ATOM 294 SG CYS A 25 5.247 -1.314 2.751 1.00 0.00 S ATOM 0 H CYS A 25 6.309 -4.266 3.076 1.00 0.00 H new ATOM 0 HA CYS A 25 5.618 -3.162 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.418 -2.343 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.232 -1.357 1.396 1.00 0.00 H new ATOM 299 N GLY A 26 8.664 -4.284 1.067 1.00 0.00 N ATOM 300 CA GLY A 26 9.917 -4.665 0.430 1.00 0.00 C ATOM 301 C GLY A 26 9.746 -5.317 -0.929 1.00 0.00 C ATOM 302 O GLY A 26 10.347 -4.874 -1.906 1.00 0.00 O ATOM 0 H GLY A 26 8.612 -4.509 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.541 -3.778 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.452 -5.352 1.086 1.00 0.00 H new ATOM 306 N GLN A 27 8.928 -6.372 -0.990 1.00 0.00 N ATOM 307 CA GLN A 27 8.672 -7.099 -2.245 1.00 0.00 C ATOM 308 C GLN A 27 9.932 -7.217 -3.103 1.00 0.00 C ATOM 309 O GLN A 27 10.274 -6.304 -3.854 1.00 0.00 O ATOM 310 CB GLN A 27 7.554 -6.411 -3.030 1.00 0.00 C ATOM 311 CG GLN A 27 7.859 -4.971 -3.414 1.00 0.00 C ATOM 312 CD GLN A 27 8.100 -4.795 -4.900 1.00 0.00 C ATOM 313 OE1 GLN A 27 8.350 -5.762 -5.621 1.00 0.00 O ATOM 314 NE2 GLN A 27 8.031 -3.554 -5.364 1.00 0.00 N ATOM 0 H GLN A 27 8.428 -6.746 -0.183 1.00 0.00 H new ATOM 0 HA GLN A 27 8.360 -8.111 -1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.356 -6.983 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.641 -6.431 -2.435 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.028 -4.335 -3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.738 -4.633 -2.866 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.821 -2.783 -4.730 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.188 -3.371 -6.355 1.00 0.00 H new ATOM 323 N VAL A 28 10.613 -8.355 -2.980 1.00 0.00 N ATOM 324 CA VAL A 28 11.833 -8.613 -3.731 1.00 0.00 C ATOM 325 C VAL A 28 12.939 -7.659 -3.289 1.00 0.00 C ATOM 326 O VAL A 28 12.769 -6.440 -3.304 1.00 0.00 O ATOM 327 CB VAL A 28 11.587 -8.456 -5.237 1.00 0.00 C ATOM 328 CG1 VAL A 28 12.875 -8.612 -6.034 1.00 0.00 C ATOM 329 CG2 VAL A 28 10.533 -9.441 -5.728 1.00 0.00 C ATOM 0 H VAL A 28 10.335 -9.117 -2.361 1.00 0.00 H new ATOM 0 HA VAL A 28 12.143 -9.639 -3.531 1.00 0.00 H new ATOM 0 HB VAL A 28 11.213 -7.445 -5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.662 -8.495 -7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.591 -7.852 -5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.296 -9.602 -5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.380 -9.306 -6.799 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.869 -10.460 -5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.595 -9.263 -5.202 1.00 0.00 H new ATOM 339 N ASN A 29 14.066 -8.229 -2.889 1.00 0.00 N ATOM 340 CA ASN A 29 15.203 -7.446 -2.427 1.00 0.00 C ATOM 341 C ASN A 29 16.304 -7.390 -3.483 1.00 0.00 C ATOM 342 O ASN A 29 16.544 -8.361 -4.199 1.00 0.00 O ATOM 343 CB ASN A 29 15.760 -8.033 -1.124 1.00 0.00 C ATOM 344 CG ASN A 29 15.896 -6.996 -0.022 1.00 0.00 C ATOM 345 OD1 ASN A 29 16.508 -5.862 -0.342 1.00 0.00 O flip ATOM 346 ND2 ASN A 29 15.459 -7.217 1.107 1.00 0.00 N flip ATOM 0 H ASN A 29 14.218 -9.238 -2.875 1.00 0.00 H new ATOM 0 HA ASN A 29 14.854 -6.430 -2.244 1.00 0.00 H new ATOM 0 HB2 ASN A 29 15.105 -8.835 -0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 29 16.735 -8.479 -1.319 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.995 -8.102 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.561 -6.515 1.840 1.00 0.00 H new ATOM 353 N LEU A 30 16.968 -6.242 -3.569 1.00 0.00 N ATOM 354 CA LEU A 30 18.047 -6.045 -4.528 1.00 0.00 C ATOM 355 C LEU A 30 19.375 -6.556 -3.973 1.00 0.00 C ATOM 356 O LEU A 30 19.966 -7.492 -4.512 1.00 0.00 O ATOM 357 CB LEU A 30 18.166 -4.563 -4.876 1.00 0.00 C ATOM 358 CG LEU A 30 18.972 -4.257 -6.141 1.00 0.00 C ATOM 359 CD1 LEU A 30 18.120 -3.500 -7.148 1.00 0.00 C ATOM 360 CD2 LEU A 30 20.225 -3.467 -5.795 1.00 0.00 C ATOM 0 H LEU A 30 16.776 -5.430 -2.982 1.00 0.00 H new ATOM 0 HA LEU A 30 17.812 -6.613 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.164 -4.152 -4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.627 -4.044 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 30 19.276 -5.201 -6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 30 18.710 -3.292 -8.040 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.254 -4.104 -7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.784 -2.561 -6.708 1.00 0.00 H new ATOM 0 HD21 LEU A 30 20.786 -3.258 -6.706 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.943 -2.528 -5.319 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.845 -4.048 -5.112 1.00 0.00 H new ATOM 372 N ASN A 31 19.837 -5.930 -2.895 1.00 0.00 N ATOM 373 CA ASN A 31 21.097 -6.313 -2.265 1.00 0.00 C ATOM 374 C ASN A 31 20.899 -7.489 -1.313 1.00 0.00 C ATOM 375 O ASN A 31 19.774 -8.030 -1.267 1.00 0.00 O ATOM 376 CB ASN A 31 21.690 -5.124 -1.507 1.00 0.00 C ATOM 377 CG ASN A 31 20.687 -4.479 -0.570 1.00 0.00 C ATOM 378 OD1 ASN A 31 19.641 -3.992 -1.001 1.00 0.00 O ATOM 379 ND2 ASN A 31 21.001 -4.471 0.721 1.00 0.00 N ATOM 380 OXT ASN A 31 21.872 -7.859 -0.622 1.00 0.00 O ATOM 0 H ASN A 31 19.357 -5.154 -2.439 1.00 0.00 H new ATOM 0 HA ASN A 31 21.788 -6.620 -3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 31 22.556 -5.456 -0.935 1.00 0.00 H new ATOM 0 HB3 ASN A 31 22.046 -4.382 -2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 31 20.365 -4.050 1.398 1.00 0.00 H new ATOM 0 HD22 ASN A 31 21.878 -4.886 1.035 1.00 0.00 H new TER 387 ASN A 31