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+ 171:sc= -0.036 (180deg=-0.147) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 5 THR OG1 : rot -100:sc= -0.183 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 80:sc= -1.75! USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0375 USER MOD Single : A 27 GLN : amide:sc= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.29 K(o=-0.29,f=-2.7!) USER MOD Single : A 31 ASN : amide:sc= -0.37 K(o=-0.37,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.266 2.848 11.856 1.00 0.00 N ATOM 2 CA GLY A 1 -19.386 2.628 10.899 1.00 0.00 C ATOM 3 C GLY A 1 -19.053 3.100 9.497 1.00 0.00 C ATOM 4 O GLY A 1 -19.938 3.519 8.748 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.593 2.653 12.824 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.478 2.211 11.621 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.944 3.835 11.792 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.634 1.567 10.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.272 3.153 11.255 1.00 0.00 H new ATOM 10 N SER A 2 -17.776 3.033 9.140 1.00 0.00 N ATOM 11 CA SER A 2 -17.325 3.456 7.819 1.00 0.00 C ATOM 12 C SER A 2 -16.014 2.769 7.456 1.00 0.00 C ATOM 13 O SER A 2 -15.300 2.276 8.328 1.00 0.00 O ATOM 14 CB SER A 2 -17.147 4.976 7.781 1.00 0.00 C ATOM 15 OG SER A 2 -18.072 5.575 6.892 1.00 0.00 O ATOM 0 H SER A 2 -17.033 2.689 9.748 1.00 0.00 H new ATOM 0 HA SER A 2 -18.083 3.170 7.089 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.282 5.386 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.131 5.219 7.471 1.00 0.00 H new ATOM 0 HG SER A 2 -17.939 6.546 6.887 1.00 0.00 H new ATOM 21 N GLN A 3 -15.702 2.740 6.166 1.00 0.00 N ATOM 22 CA GLN A 3 -14.474 2.112 5.698 1.00 0.00 C ATOM 23 C GLN A 3 -13.627 3.096 4.900 1.00 0.00 C ATOM 24 O GLN A 3 -14.153 3.942 4.178 1.00 0.00 O ATOM 25 CB GLN A 3 -14.788 0.886 4.839 1.00 0.00 C ATOM 26 CG GLN A 3 -15.929 0.040 5.380 1.00 0.00 C ATOM 27 CD GLN A 3 -17.229 0.265 4.633 1.00 0.00 C ATOM 28 OE1 GLN A 3 -17.374 -0.138 3.479 1.00 0.00 O ATOM 29 NE2 GLN A 3 -18.184 0.916 5.288 1.00 0.00 N ATOM 0 H GLN A 3 -16.280 3.142 5.428 1.00 0.00 H new ATOM 0 HA GLN A 3 -13.909 1.796 6.575 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.037 1.214 3.830 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.893 0.268 4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.656 -1.013 5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.077 0.269 6.435 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -18.022 1.233 6.244 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -19.079 1.099 4.835 1.00 0.00 H new ATOM 38 N ILE A 4 -12.312 2.975 5.038 1.00 0.00 N ATOM 39 CA ILE A 4 -11.387 3.841 4.341 1.00 0.00 C ATOM 40 C ILE A 4 -10.189 3.051 3.822 1.00 0.00 C ATOM 41 O ILE A 4 -9.811 2.032 4.399 1.00 0.00 O ATOM 42 CB ILE A 4 -10.893 4.973 5.257 1.00 0.00 C ATOM 43 CG1 ILE A 4 -10.163 4.422 6.489 1.00 0.00 C ATOM 44 CG2 ILE A 4 -12.056 5.858 5.679 1.00 0.00 C ATOM 45 CD1 ILE A 4 -8.692 4.146 6.253 1.00 0.00 C ATOM 0 H ILE A 4 -11.866 2.277 5.633 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.921 4.276 3.497 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.180 5.573 4.691 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.263 5.134 7.308 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.650 3.500 6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.691 6.655 6.327 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.521 6.294 4.795 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.791 5.260 6.218 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.243 3.759 7.168 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.583 3.410 5.456 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.190 5.070 5.965 1.00 0.00 H new ATOM 57 N THR A 5 -9.594 3.526 2.732 1.00 0.00 N ATOM 58 CA THR A 5 -8.438 2.858 2.142 1.00 0.00 C ATOM 59 C THR A 5 -7.319 3.854 1.854 1.00 0.00 C ATOM 60 O THR A 5 -7.459 5.051 2.110 1.00 0.00 O ATOM 61 CB THR A 5 -8.840 2.135 0.854 1.00 0.00 C ATOM 62 OG1 THR A 5 -7.748 1.387 0.337 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.325 3.073 -0.236 1.00 0.00 C ATOM 0 H THR A 5 -9.892 4.369 2.240 1.00 0.00 H new ATOM 0 HA THR A 5 -8.070 2.126 2.860 1.00 0.00 H new ATOM 0 HB THR A 5 -9.666 1.481 1.133 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.326 1.887 -0.393 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.593 2.495 -1.120 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.198 3.621 0.118 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.532 3.777 -0.489 1.00 0.00 H new ATOM 71 N GLY A 6 -6.210 3.355 1.312 1.00 0.00 N ATOM 72 CA GLY A 6 -5.097 4.230 0.995 1.00 0.00 C ATOM 73 C GLY A 6 -3.856 3.544 0.464 1.00 0.00 C ATOM 74 O GLY A 6 -3.848 2.339 0.217 1.00 0.00 O ATOM 0 H GLY A 6 -6.064 2.370 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.431 4.960 0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.827 4.785 1.893 1.00 0.00 H new ATOM 78 N THR A 7 -2.805 4.345 0.283 1.00 0.00 N ATOM 79 CA THR A 7 -1.538 3.850 -0.227 1.00 0.00 C ATOM 80 C THR A 7 -0.546 3.616 0.896 1.00 0.00 C ATOM 81 O THR A 7 -0.443 4.392 1.846 1.00 0.00 O ATOM 82 CB THR A 7 -0.915 4.808 -1.233 1.00 0.00 C ATOM 83 OG1 THR A 7 -1.906 5.593 -1.874 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.108 4.101 -2.302 1.00 0.00 C ATOM 0 H THR A 7 -2.813 5.345 0.485 1.00 0.00 H new ATOM 0 HA THR A 7 -1.759 2.906 -0.725 1.00 0.00 H new ATOM 0 HB THR A 7 -0.243 5.441 -0.653 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.479 6.201 -2.513 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.310 4.837 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.701 3.539 -1.835 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.754 3.417 -2.853 1.00 0.00 H new ATOM 92 N CYS A 8 0.188 2.542 0.742 1.00 0.00 N ATOM 93 CA CYS A 8 1.213 2.132 1.668 1.00 0.00 C ATOM 94 C CYS A 8 2.505 2.890 1.402 1.00 0.00 C ATOM 95 O CYS A 8 2.665 3.454 0.321 1.00 0.00 O ATOM 96 CB CYS A 8 1.427 0.633 1.583 1.00 0.00 C ATOM 97 SG CYS A 8 0.167 -0.362 2.445 1.00 0.00 S ATOM 0 H CYS A 8 0.086 1.912 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 8 0.889 2.370 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.446 0.341 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.406 0.395 1.998 1.00 0.00 H new ATOM 102 N PRO A 9 3.446 2.915 2.377 1.00 0.00 N ATOM 103 CA PRO A 9 4.737 3.586 2.253 1.00 0.00 C ATOM 104 C PRO A 9 5.195 3.729 0.810 1.00 0.00 C ATOM 105 O PRO A 9 4.608 3.149 -0.103 1.00 0.00 O ATOM 106 CB PRO A 9 5.679 2.682 3.056 1.00 0.00 C ATOM 107 CG PRO A 9 4.796 1.848 3.945 1.00 0.00 C ATOM 108 CD PRO A 9 3.360 2.240 3.671 1.00 0.00 C ATOM 0 HA PRO A 9 4.703 4.612 2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.273 2.052 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.379 3.274 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.947 0.787 3.746 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.044 2.014 4.993 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.705 1.370 3.630 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.967 2.899 4.445 1.00 0.00 H new ATOM 116 N SER A 10 6.254 4.482 0.592 1.00 0.00 N ATOM 117 CA SER A 10 6.757 4.668 -0.753 1.00 0.00 C ATOM 118 C SER A 10 7.006 3.327 -1.418 1.00 0.00 C ATOM 119 O SER A 10 7.819 2.533 -0.943 1.00 0.00 O ATOM 120 CB SER A 10 8.059 5.466 -0.734 1.00 0.00 C ATOM 121 OG SER A 10 7.937 6.657 0.028 1.00 0.00 O ATOM 0 H SER A 10 6.777 4.970 1.319 1.00 0.00 H new ATOM 0 HA SER A 10 6.005 5.218 -1.318 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.857 4.850 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.347 5.716 -1.755 1.00 0.00 H new ATOM 0 HG SER A 10 8.790 7.140 0.019 1.00 0.00 H new ATOM 127 N GLY A 11 6.375 3.112 -2.563 1.00 0.00 N ATOM 128 CA GLY A 11 6.648 1.895 -3.295 1.00 0.00 C ATOM 129 C GLY A 11 6.089 0.649 -2.652 1.00 0.00 C ATOM 130 O GLY A 11 6.443 -0.456 -3.064 1.00 0.00 O ATOM 0 H GLY A 11 5.695 3.742 -2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.236 1.988 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.727 1.783 -3.402 1.00 0.00 H new ATOM 134 N CYS A 12 5.230 0.782 -1.644 1.00 0.00 N ATOM 135 CA CYS A 12 4.681 -0.399 -1.002 1.00 0.00 C ATOM 136 C CYS A 12 3.645 -1.072 -1.886 1.00 0.00 C ATOM 137 O CYS A 12 3.030 -0.428 -2.736 1.00 0.00 O ATOM 138 CB CYS A 12 4.046 -0.041 0.326 1.00 0.00 C ATOM 139 SG CYS A 12 3.730 -1.490 1.387 1.00 0.00 S ATOM 0 H CYS A 12 4.908 1.673 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 12 5.506 -1.091 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.697 0.654 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.106 0.479 0.143 1.00 0.00 H new ATOM 144 N SER A 13 3.421 -2.357 -1.653 1.00 0.00 N ATOM 145 CA SER A 13 2.418 -3.100 -2.398 1.00 0.00 C ATOM 146 C SER A 13 1.004 -2.680 -1.980 1.00 0.00 C ATOM 147 O SER A 13 0.618 -2.828 -0.822 1.00 0.00 O ATOM 148 CB SER A 13 2.613 -4.598 -2.204 1.00 0.00 C ATOM 149 OG SER A 13 3.875 -5.012 -2.679 1.00 0.00 O ATOM 0 H SER A 13 3.921 -2.906 -0.954 1.00 0.00 H new ATOM 0 HA SER A 13 2.539 -2.870 -3.457 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.520 -4.846 -1.147 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.827 -5.141 -2.729 1.00 0.00 H new ATOM 0 HG SER A 13 4.561 -4.802 -2.011 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.153 -2.926 1.00 0.00 N ATOM 156 CA GLY A 14 -1.115 -1.711 -2.636 1.00 0.00 C ATOM 157 C GLY A 14 -1.916 -2.716 -1.837 1.00 0.00 C ATOM 158 O GLY A 14 -2.624 -2.355 -0.897 1.00 0.00 O ATOM 0 H GLY A 14 0.542 -2.020 -3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.074 -0.771 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.631 -1.510 -3.575 1.00 0.00 H new ATOM 162 N ASP A 15 -1.830 -3.970 -2.234 1.00 0.00 N ATOM 163 CA ASP A 15 -2.583 -5.044 -1.585 1.00 0.00 C ATOM 164 C ASP A 15 -2.071 -5.288 -0.172 1.00 0.00 C ATOM 165 O ASP A 15 -2.694 -6.009 0.609 1.00 0.00 O ATOM 166 CB ASP A 15 -2.477 -6.334 -2.397 1.00 0.00 C ATOM 167 CG ASP A 15 -3.641 -7.274 -2.146 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.789 -6.898 -2.465 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.404 -8.387 -1.632 1.00 0.00 O ATOM 0 H ASP A 15 -1.243 -4.280 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.627 -4.737 -1.532 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.434 -6.089 -3.458 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.544 -6.841 -2.148 1.00 0.00 H new ATOM 174 N CYS A 16 -0.965 -4.645 0.163 1.00 0.00 N ATOM 175 CA CYS A 16 -0.407 -4.756 1.504 1.00 0.00 C ATOM 176 C CYS A 16 -1.124 -3.776 2.430 1.00 0.00 C ATOM 177 O CYS A 16 -0.859 -3.736 3.631 1.00 0.00 O ATOM 178 CB CYS A 16 1.104 -4.481 1.515 1.00 0.00 C ATOM 179 SG CYS A 16 2.123 -5.798 0.762 1.00 0.00 S ATOM 0 H CYS A 16 -0.437 -4.044 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.556 -5.778 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.294 -3.546 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.426 -4.336 2.546 1.00 0.00 H new ATOM 184 N TYR A 17 -2.064 -3.004 1.866 1.00 0.00 N ATOM 185 CA TYR A 17 -2.852 -2.052 2.622 1.00 0.00 C ATOM 186 C TYR A 17 -3.985 -2.794 3.339 1.00 0.00 C ATOM 187 O TYR A 17 -4.499 -3.771 2.794 1.00 0.00 O ATOM 188 CB TYR A 17 -3.425 -1.025 1.645 1.00 0.00 C ATOM 189 CG TYR A 17 -3.799 0.275 2.297 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.855 1.270 2.461 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.078 0.493 2.781 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.163 2.451 3.092 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.405 1.679 3.410 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.441 2.656 3.568 1.00 0.00 C ATOM 195 OH TYR A 17 -4.759 3.837 4.201 1.00 0.00 O ATOM 0 H TYR A 17 -2.290 -3.031 0.872 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.238 -1.547 3.368 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.693 -0.832 0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.306 -1.447 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.854 1.116 2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.830 -0.274 2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.409 3.214 3.214 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.408 1.841 3.776 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.700 3.819 4.473 1.00 0.00 H new ATOM 205 N PRO A 18 -4.424 -2.379 4.548 1.00 0.00 N ATOM 206 CA PRO A 18 -3.912 -1.240 5.312 1.00 0.00 C ATOM 207 C PRO A 18 -2.782 -1.631 6.247 1.00 0.00 C ATOM 208 O PRO A 18 -2.397 -0.852 7.119 1.00 0.00 O ATOM 209 CB PRO A 18 -5.111 -0.824 6.176 1.00 0.00 C ATOM 210 CG PRO A 18 -6.105 -1.942 6.100 1.00 0.00 C ATOM 211 CD PRO A 18 -5.495 -3.043 5.280 1.00 0.00 C ATOM 0 HA PRO A 18 -3.522 -0.468 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.803 -0.649 7.207 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.546 0.106 5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.353 -2.302 7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.034 -1.597 5.646 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.111 -3.845 5.910 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.224 -3.490 4.604 1.00 0.00 H new ATOM 219 N GLU A 19 -2.258 -2.839 6.087 1.00 0.00 N ATOM 220 CA GLU A 19 -1.187 -3.304 6.950 1.00 0.00 C ATOM 221 C GLU A 19 0.051 -2.438 6.756 1.00 0.00 C ATOM 222 O GLU A 19 0.681 -2.002 7.719 1.00 0.00 O ATOM 223 CB GLU A 19 -0.893 -4.782 6.675 1.00 0.00 C ATOM 224 CG GLU A 19 0.088 -5.391 7.661 1.00 0.00 C ATOM 225 CD GLU A 19 0.191 -6.899 7.545 1.00 0.00 C ATOM 226 OE1 GLU A 19 0.437 -7.395 6.426 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.031 -7.584 8.577 1.00 0.00 O ATOM 0 H GLU A 19 -2.555 -3.506 5.375 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.496 -3.216 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.827 -5.344 6.708 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.494 -4.885 5.666 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.073 -4.952 7.502 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.217 -5.131 8.675 1.00 0.00 H new ATOM 234 N CYS A 20 0.374 -2.178 5.495 1.00 0.00 N ATOM 235 CA CYS A 20 1.513 -1.346 5.128 1.00 0.00 C ATOM 236 C CYS A 20 2.779 -1.635 5.942 1.00 0.00 C ATOM 237 O CYS A 20 3.492 -0.712 6.336 1.00 0.00 O ATOM 238 CB CYS A 20 1.128 0.122 5.291 1.00 0.00 C ATOM 239 SG CYS A 20 -0.192 0.668 4.160 1.00 0.00 S ATOM 0 H CYS A 20 -0.148 -2.539 4.696 1.00 0.00 H new ATOM 0 HA CYS A 20 1.755 -1.582 4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.806 0.291 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.011 0.740 5.128 1.00 0.00 H new ATOM 244 N PRO A 21 3.101 -2.914 6.175 1.00 0.00 N ATOM 245 CA PRO A 21 4.305 -3.295 6.906 1.00 0.00 C ATOM 246 C PRO A 21 5.522 -3.243 5.986 1.00 0.00 C ATOM 247 O PRO A 21 5.382 -3.419 4.777 1.00 0.00 O ATOM 248 CB PRO A 21 4.007 -4.738 7.319 1.00 0.00 C ATOM 249 CG PRO A 21 3.175 -5.255 6.198 1.00 0.00 C ATOM 250 CD PRO A 21 2.346 -4.088 5.718 1.00 0.00 C ATOM 0 HA PRO A 21 4.530 -2.641 7.748 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.922 -5.318 7.441 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.473 -4.782 8.268 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.801 -5.644 5.395 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.538 -6.074 6.531 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.234 -4.095 4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.342 -4.109 6.142 1.00 0.00 H new ATOM 258 N PRO A 22 6.731 -2.998 6.517 1.00 0.00 N ATOM 259 CA PRO A 22 7.919 -2.926 5.673 1.00 0.00 C ATOM 260 C PRO A 22 8.114 -4.190 4.846 1.00 0.00 C ATOM 261 O PRO A 22 8.313 -4.143 3.633 1.00 0.00 O ATOM 262 CB PRO A 22 9.089 -2.739 6.645 1.00 0.00 C ATOM 263 CG PRO A 22 8.528 -2.783 8.033 1.00 0.00 C ATOM 264 CD PRO A 22 7.025 -2.769 7.944 1.00 0.00 C ATOM 0 HA PRO A 22 7.836 -2.112 4.953 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.833 -3.524 6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.591 -1.789 6.464 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.868 -3.680 8.550 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.881 -1.929 8.611 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.584 -3.546 8.569 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.617 -1.817 8.284 1.00 0.00 H new ATOM 272 N GLY A 23 8.063 -5.310 5.532 1.00 0.00 N ATOM 273 CA GLY A 23 8.240 -6.609 4.907 1.00 0.00 C ATOM 274 C GLY A 23 7.386 -6.773 3.662 1.00 0.00 C ATOM 275 O GLY A 23 7.890 -7.095 2.587 1.00 0.00 O ATOM 0 H GLY A 23 7.898 -5.350 6.538 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.289 -6.743 4.645 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.988 -7.391 5.623 1.00 0.00 H new ATOM 279 N CYS A 24 6.093 -6.536 3.816 1.00 0.00 N ATOM 280 CA CYS A 24 5.149 -6.639 2.714 1.00 0.00 C ATOM 281 C CYS A 24 5.432 -5.560 1.671 1.00 0.00 C ATOM 282 O CYS A 24 5.113 -5.717 0.493 1.00 0.00 O ATOM 283 CB CYS A 24 3.736 -6.493 3.263 1.00 0.00 C ATOM 284 SG CYS A 24 2.400 -7.178 2.224 1.00 0.00 S ATOM 0 H CYS A 24 5.669 -6.268 4.704 1.00 0.00 H new ATOM 0 HA CYS A 24 5.253 -7.610 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.695 -6.977 4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.537 -5.433 3.424 1.00 0.00 H new ATOM 289 N CYS A 25 6.024 -4.458 2.124 1.00 0.00 N ATOM 290 CA CYS A 25 6.348 -3.337 1.251 1.00 0.00 C ATOM 291 C CYS A 25 7.559 -3.633 0.370 1.00 0.00 C ATOM 292 O CYS A 25 7.577 -3.291 -0.812 1.00 0.00 O ATOM 293 CB CYS A 25 6.627 -2.101 2.100 1.00 0.00 C ATOM 294 SG CYS A 25 5.141 -1.349 2.835 1.00 0.00 S ATOM 0 H CYS A 25 6.290 -4.319 3.099 1.00 0.00 H new ATOM 0 HA CYS A 25 5.494 -3.164 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.317 -2.371 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.130 -1.356 1.483 1.00 0.00 H new ATOM 299 N GLY A 26 8.570 -4.253 0.962 1.00 0.00 N ATOM 300 CA GLY A 26 9.791 -4.582 0.235 1.00 0.00 C ATOM 301 C GLY A 26 9.539 -5.105 -1.170 1.00 0.00 C ATOM 302 O GLY A 26 9.808 -4.414 -2.151 1.00 0.00 O ATOM 0 H GLY A 26 8.571 -4.538 1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.420 -3.693 0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.349 -5.330 0.798 1.00 0.00 H new ATOM 306 N GLN A 27 9.009 -6.323 -1.264 1.00 0.00 N ATOM 307 CA GLN A 27 8.705 -6.942 -2.556 1.00 0.00 C ATOM 308 C GLN A 27 9.899 -6.911 -3.510 1.00 0.00 C ATOM 309 O GLN A 27 10.359 -5.845 -3.918 1.00 0.00 O ATOM 310 CB GLN A 27 7.516 -6.226 -3.181 1.00 0.00 C ATOM 311 CG GLN A 27 6.259 -7.070 -3.212 1.00 0.00 C ATOM 312 CD GLN A 27 6.021 -7.723 -4.560 1.00 0.00 C ATOM 313 OE1 GLN A 27 6.073 -8.946 -4.689 1.00 0.00 O ATOM 314 NE2 GLN A 27 5.754 -6.908 -5.574 1.00 0.00 N ATOM 0 H GLN A 27 8.780 -6.904 -0.458 1.00 0.00 H new ATOM 0 HA GLN A 27 8.467 -7.991 -2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.317 -5.311 -2.623 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.772 -5.930 -4.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.327 -7.843 -2.446 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.402 -6.446 -2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.721 -5.900 -5.423 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.582 -7.290 -6.504 1.00 0.00 H new ATOM 323 N VAL A 28 10.381 -8.096 -3.875 1.00 0.00 N ATOM 324 CA VAL A 28 11.503 -8.225 -4.793 1.00 0.00 C ATOM 325 C VAL A 28 12.770 -7.620 -4.199 1.00 0.00 C ATOM 326 O VAL A 28 12.761 -6.501 -3.685 1.00 0.00 O ATOM 327 CB VAL A 28 11.177 -7.549 -6.137 1.00 0.00 C ATOM 328 CG1 VAL A 28 12.402 -7.449 -7.042 1.00 0.00 C ATOM 329 CG2 VAL A 28 10.049 -8.282 -6.852 1.00 0.00 C ATOM 0 H VAL A 28 10.007 -8.986 -3.545 1.00 0.00 H new ATOM 0 HA VAL A 28 11.677 -9.288 -4.962 1.00 0.00 H new ATOM 0 HB VAL A 28 10.851 -6.533 -5.912 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.124 -6.965 -7.979 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.174 -6.861 -6.545 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.784 -8.449 -7.249 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.836 -7.786 -7.799 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.347 -9.313 -7.041 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.155 -8.272 -6.228 1.00 0.00 H new ATOM 339 N ASN A 29 13.857 -8.373 -4.283 1.00 0.00 N ATOM 340 CA ASN A 29 15.144 -7.933 -3.766 1.00 0.00 C ATOM 341 C ASN A 29 16.288 -8.554 -4.565 1.00 0.00 C ATOM 342 O ASN A 29 16.305 -9.761 -4.805 1.00 0.00 O ATOM 343 CB ASN A 29 15.275 -8.301 -2.287 1.00 0.00 C ATOM 344 CG ASN A 29 15.811 -7.156 -1.450 1.00 0.00 C ATOM 345 OD1 ASN A 29 16.172 -6.103 -1.976 1.00 0.00 O ATOM 346 ND2 ASN A 29 15.866 -7.358 -0.138 1.00 0.00 N ATOM 0 H ASN A 29 13.872 -9.300 -4.708 1.00 0.00 H new ATOM 0 HA ASN A 29 15.201 -6.849 -3.867 1.00 0.00 H new ATOM 0 HB2 ASN A 29 14.300 -8.603 -1.903 1.00 0.00 H new ATOM 0 HB3 ASN A 29 15.937 -9.161 -2.187 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.218 -6.624 0.477 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.556 -8.247 0.255 1.00 0.00 H new ATOM 353 N LEU A 30 17.240 -7.723 -4.979 1.00 0.00 N ATOM 354 CA LEU A 30 18.381 -8.198 -5.754 1.00 0.00 C ATOM 355 C LEU A 30 19.665 -8.149 -4.931 1.00 0.00 C ATOM 356 O LEU A 30 20.573 -7.371 -5.222 1.00 0.00 O ATOM 357 CB LEU A 30 18.542 -7.365 -7.030 1.00 0.00 C ATOM 358 CG LEU A 30 17.865 -7.943 -8.275 1.00 0.00 C ATOM 359 CD1 LEU A 30 18.372 -9.351 -8.559 1.00 0.00 C ATOM 360 CD2 LEU A 30 16.352 -7.942 -8.108 1.00 0.00 C ATOM 0 H LEU A 30 17.244 -6.720 -4.791 1.00 0.00 H new ATOM 0 HA LEU A 30 18.192 -9.236 -6.028 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.140 -6.368 -6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.606 -7.247 -7.236 1.00 0.00 H new ATOM 0 HG LEU A 30 18.118 -7.312 -9.127 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.878 -9.743 -9.448 1.00 0.00 H new ATOM 0 HD12 LEU A 30 19.449 -9.323 -8.725 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.152 -9.995 -7.708 1.00 0.00 H new ATOM 0 HD21 LEU A 30 15.887 -8.356 -9.003 1.00 0.00 H new ATOM 0 HD22 LEU A 30 16.081 -8.549 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.003 -6.920 -7.958 1.00 0.00 H new ATOM 372 N ASN A 31 19.734 -8.989 -3.905 1.00 0.00 N ATOM 373 CA ASN A 31 20.909 -9.046 -3.042 1.00 0.00 C ATOM 374 C ASN A 31 21.063 -10.433 -2.426 1.00 0.00 C ATOM 375 O ASN A 31 20.453 -11.386 -2.956 1.00 0.00 O ATOM 376 CB ASN A 31 20.811 -7.991 -1.939 1.00 0.00 C ATOM 377 CG ASN A 31 19.529 -8.108 -1.139 1.00 0.00 C ATOM 378 OD1 ASN A 31 18.776 -9.070 -1.291 1.00 0.00 O ATOM 379 ND2 ASN A 31 19.274 -7.128 -0.279 1.00 0.00 N ATOM 380 OXT ASN A 31 21.792 -10.554 -1.418 1.00 0.00 O ATOM 0 H ASN A 31 18.991 -9.640 -3.650 1.00 0.00 H new ATOM 0 HA ASN A 31 21.788 -8.840 -3.652 1.00 0.00 H new ATOM 0 HB2 ASN A 31 21.665 -8.090 -1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 31 20.869 -6.998 -2.384 1.00 0.00 H new ATOM 0 HD21 ASN A 31 18.426 -7.154 0.288 1.00 0.00 H new ATOM 0 HD22 ASN A 31 19.926 -6.349 -0.185 1.00 0.00 H new TER 387 ASN A 31