USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0169 USER MOD Single : A 7 THR OG1 : rot -97:sc= -4.37! 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 88:sc= 1.12 USER MOD Single : A 27 GLN : amide:sc= -0.376 K(o=-0.38,f=-2.9!) USER MOD Single : A 29 ASN : amide:sc= -0.913 K(o=-0.91,f=-2.2!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.278 -8.031 -7.347 1.00 0.00 N ATOM 2 CA GLY A 1 3.803 -6.807 -8.050 1.00 0.00 C ATOM 3 C GLY A 1 4.683 -5.602 -7.776 1.00 0.00 C ATOM 4 O GLY A 1 5.241 -5.011 -8.699 1.00 0.00 O ATOM 0 H1 GLY A 1 3.644 -8.826 -7.566 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.242 -8.260 -7.662 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.280 -7.863 -6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.775 -6.996 -9.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.782 -6.586 -7.738 1.00 0.00 H new ATOM 10 N SER A 2 4.805 -5.238 -6.504 1.00 0.00 N ATOM 11 CA SER A 2 5.622 -4.096 -6.113 1.00 0.00 C ATOM 12 C SER A 2 7.094 -4.348 -6.426 1.00 0.00 C ATOM 13 O SER A 2 7.659 -5.365 -6.024 1.00 0.00 O ATOM 14 CB SER A 2 5.449 -3.803 -4.622 1.00 0.00 C ATOM 15 OG SER A 2 5.506 -2.410 -4.365 1.00 0.00 O ATOM 0 H SER A 2 4.349 -5.717 -5.727 1.00 0.00 H new ATOM 0 HA SER A 2 5.289 -3.231 -6.686 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.494 -4.200 -4.279 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.228 -4.313 -4.055 1.00 0.00 H new ATOM 0 HG SER A 2 5.391 -2.249 -3.405 1.00 0.00 H new ATOM 21 N GLN A 3 7.708 -3.416 -7.147 1.00 0.00 N ATOM 22 CA GLN A 3 9.114 -3.536 -7.516 1.00 0.00 C ATOM 23 C GLN A 3 9.684 -2.181 -7.928 1.00 0.00 C ATOM 24 O GLN A 3 10.541 -2.097 -8.808 1.00 0.00 O ATOM 25 CB GLN A 3 9.276 -4.544 -8.656 1.00 0.00 C ATOM 26 CG GLN A 3 10.699 -5.056 -8.820 1.00 0.00 C ATOM 27 CD GLN A 3 10.821 -6.092 -9.922 1.00 0.00 C ATOM 28 OE1 GLN A 3 11.036 -5.754 -11.086 1.00 0.00 O ATOM 29 NE2 GLN A 3 10.686 -7.362 -9.558 1.00 0.00 N ATOM 0 H GLN A 3 7.254 -2.569 -7.488 1.00 0.00 H new ATOM 0 HA GLN A 3 9.667 -3.891 -6.647 1.00 0.00 H new ATOM 0 HB2 GLN A 3 8.613 -5.390 -8.478 1.00 0.00 H new ATOM 0 HB3 GLN A 3 8.956 -4.079 -9.589 1.00 0.00 H new ATOM 0 HG2 GLN A 3 11.360 -4.218 -9.039 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.036 -5.490 -7.879 1.00 0.00 H new ATOM 0 HE21 GLN A 3 10.508 -7.596 -8.581 1.00 0.00 H new ATOM 0 HE22 GLN A 3 10.760 -8.103 -10.255 1.00 0.00 H new ATOM 38 N ILE A 4 9.197 -1.121 -7.286 1.00 0.00 N ATOM 39 CA ILE A 4 9.642 0.231 -7.577 1.00 0.00 C ATOM 40 C ILE A 4 10.603 0.743 -6.505 1.00 0.00 C ATOM 41 O ILE A 4 10.641 0.223 -5.390 1.00 0.00 O ATOM 42 CB ILE A 4 8.438 1.192 -7.681 1.00 0.00 C ATOM 43 CG1 ILE A 4 7.395 0.634 -8.647 1.00 0.00 C ATOM 44 CG2 ILE A 4 8.883 2.576 -8.131 1.00 0.00 C ATOM 45 CD1 ILE A 4 7.922 0.434 -10.050 1.00 0.00 C ATOM 0 H ILE A 4 8.488 -1.179 -6.555 1.00 0.00 H new ATOM 0 HA ILE A 4 10.165 0.200 -8.533 1.00 0.00 H new ATOM 0 HB ILE A 4 7.990 1.282 -6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.030 -0.319 -8.265 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.542 1.312 -8.680 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.016 3.234 -8.196 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.593 2.982 -7.411 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.359 2.505 -9.109 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.129 0.036 -10.683 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.261 1.389 -10.451 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.756 -0.267 -10.029 1.00 0.00 H new ATOM 57 N THR A 5 11.377 1.764 -6.856 1.00 0.00 N ATOM 58 CA THR A 5 12.341 2.362 -5.936 1.00 0.00 C ATOM 59 C THR A 5 11.652 3.234 -4.894 1.00 0.00 C ATOM 60 O THR A 5 12.085 3.313 -3.744 1.00 0.00 O ATOM 61 CB THR A 5 13.368 3.198 -6.704 1.00 0.00 C ATOM 62 OG1 THR A 5 12.747 4.033 -7.672 1.00 0.00 O ATOM 63 CG2 THR A 5 14.406 2.358 -7.415 1.00 0.00 C ATOM 0 H THR A 5 11.356 2.199 -7.779 1.00 0.00 H new ATOM 0 HA THR A 5 12.849 1.546 -5.421 1.00 0.00 H new ATOM 0 HB THR A 5 13.863 3.801 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.431 4.554 -8.142 1.00 0.00 H new ATOM 0 HG21 THR A 5 15.104 3.010 -7.940 1.00 0.00 H new ATOM 0 HG22 THR A 5 14.949 1.757 -6.686 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.914 1.701 -8.132 1.00 0.00 H new ATOM 71 N GLY A 6 10.585 3.887 -5.312 1.00 0.00 N ATOM 72 CA GLY A 6 9.844 4.756 -4.416 1.00 0.00 C ATOM 73 C GLY A 6 8.560 5.285 -5.027 1.00 0.00 C ATOM 74 O GLY A 6 8.498 6.442 -5.446 1.00 0.00 O ATOM 0 H GLY A 6 10.213 3.834 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.607 4.210 -3.503 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.476 5.596 -4.129 1.00 0.00 H new ATOM 78 N THR A 7 7.532 4.442 -5.076 1.00 0.00 N ATOM 79 CA THR A 7 6.245 4.839 -5.637 1.00 0.00 C ATOM 80 C THR A 7 5.382 5.533 -4.596 1.00 0.00 C ATOM 81 O THR A 7 4.862 6.625 -4.823 1.00 0.00 O ATOM 82 CB THR A 7 5.506 3.617 -6.187 1.00 0.00 C ATOM 83 OG1 THR A 7 6.295 2.944 -7.147 1.00 0.00 O ATOM 84 CG2 THR A 7 4.187 3.959 -6.844 1.00 0.00 C ATOM 0 H THR A 7 7.565 3.481 -4.735 1.00 0.00 H new ATOM 0 HA THR A 7 6.438 5.541 -6.448 1.00 0.00 H new ATOM 0 HB THR A 7 5.311 2.986 -5.320 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.030 3.230 -8.046 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.716 3.047 -7.212 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.532 4.438 -6.117 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.361 4.639 -7.678 1.00 0.00 H new ATOM 92 N CYS A 8 5.174 4.847 -3.485 1.00 0.00 N ATOM 93 CA CYS A 8 4.308 5.337 -2.433 1.00 0.00 C ATOM 94 C CYS A 8 4.924 6.517 -1.676 1.00 0.00 C ATOM 95 O CYS A 8 6.052 6.428 -1.194 1.00 0.00 O ATOM 96 CB CYS A 8 4.040 4.202 -1.463 1.00 0.00 C ATOM 97 SG CYS A 8 3.396 2.707 -2.266 1.00 0.00 S ATOM 0 H CYS A 8 5.599 3.940 -3.290 1.00 0.00 H new ATOM 0 HA CYS A 8 3.384 5.692 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.964 3.955 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.327 4.538 -0.710 1.00 0.00 H new ATOM 102 N PRO A 9 4.191 7.656 -1.569 1.00 0.00 N ATOM 103 CA PRO A 9 4.697 8.845 -0.878 1.00 0.00 C ATOM 104 C PRO A 9 4.836 8.655 0.629 1.00 0.00 C ATOM 105 O PRO A 9 4.524 7.600 1.180 1.00 0.00 O ATOM 106 CB PRO A 9 3.662 9.933 -1.201 1.00 0.00 C ATOM 107 CG PRO A 9 2.418 9.212 -1.564 1.00 0.00 C ATOM 108 CD PRO A 9 2.832 7.883 -2.125 1.00 0.00 C ATOM 0 HA PRO A 9 5.705 9.092 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.500 10.585 -0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.002 10.565 -2.022 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.779 9.080 -0.691 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.843 9.778 -2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.143 7.093 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.846 7.898 -3.215 1.00 0.00 H new ATOM 116 N SER A 10 5.261 9.728 1.276 1.00 0.00 N ATOM 117 CA SER A 10 5.406 9.773 2.720 1.00 0.00 C ATOM 118 C SER A 10 4.127 9.381 3.415 1.00 0.00 C ATOM 119 O SER A 10 4.124 8.586 4.354 1.00 0.00 O ATOM 120 CB SER A 10 5.817 11.162 3.174 1.00 0.00 C ATOM 121 OG SER A 10 7.024 11.573 2.557 1.00 0.00 O ATOM 0 H SER A 10 5.517 10.598 0.809 1.00 0.00 H new ATOM 0 HA SER A 10 6.183 9.057 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.025 11.873 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.939 11.171 4.257 1.00 0.00 H new ATOM 0 HG SER A 10 7.261 12.471 2.868 1.00 0.00 H new ATOM 127 N GLY A 11 3.040 9.962 2.948 1.00 0.00 N ATOM 128 CA GLY A 11 1.739 9.698 3.524 1.00 0.00 C ATOM 129 C GLY A 11 1.487 8.221 3.661 1.00 0.00 C ATOM 130 O GLY A 11 0.879 7.779 4.630 1.00 0.00 O ATOM 0 H GLY A 11 3.033 10.621 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.670 10.172 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.966 10.144 2.899 1.00 0.00 H new ATOM 134 N CYS A 12 1.979 7.448 2.701 1.00 0.00 N ATOM 135 CA CYS A 12 1.817 6.010 2.752 1.00 0.00 C ATOM 136 C CYS A 12 2.722 5.421 3.819 1.00 0.00 C ATOM 137 O CYS A 12 2.358 4.448 4.471 1.00 0.00 O ATOM 138 CB CYS A 12 2.110 5.353 1.398 1.00 0.00 C ATOM 139 SG CYS A 12 0.681 5.193 0.263 1.00 0.00 S ATOM 0 H CYS A 12 2.488 7.793 1.887 1.00 0.00 H new ATOM 0 HA CYS A 12 0.776 5.806 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.886 5.931 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.519 4.359 1.579 1.00 0.00 H new ATOM 144 N SER A 13 3.903 6.012 4.016 1.00 0.00 N ATOM 145 CA SER A 13 4.817 5.505 5.029 1.00 0.00 C ATOM 146 C SER A 13 4.192 5.727 6.384 1.00 0.00 C ATOM 147 O SER A 13 4.147 4.828 7.224 1.00 0.00 O ATOM 148 CB SER A 13 6.179 6.200 4.946 1.00 0.00 C ATOM 149 OG SER A 13 7.118 5.582 5.810 1.00 0.00 O ATOM 0 H SER A 13 4.239 6.824 3.498 1.00 0.00 H new ATOM 0 HA SER A 13 4.988 4.441 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.546 6.167 3.920 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.072 7.252 5.212 1.00 0.00 H new ATOM 0 HG SER A 13 7.980 6.042 5.739 1.00 0.00 H new ATOM 155 N GLY A 14 3.649 6.917 6.560 1.00 0.00 N ATOM 156 CA GLY A 14 2.956 7.222 7.795 1.00 0.00 C ATOM 157 C GLY A 14 1.510 6.765 7.783 1.00 0.00 C ATOM 158 O GLY A 14 1.170 5.758 8.406 1.00 0.00 O ATOM 0 H GLY A 14 3.673 7.674 5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.476 6.746 8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.992 8.297 7.971 1.00 0.00 H new ATOM 162 N ASP A 15 0.656 7.488 7.064 1.00 0.00 N ATOM 163 CA ASP A 15 -0.746 7.109 6.985 1.00 0.00 C ATOM 164 C ASP A 15 -0.939 6.053 5.919 1.00 0.00 C ATOM 165 O ASP A 15 -0.965 6.339 4.722 1.00 0.00 O ATOM 166 CB ASP A 15 -1.636 8.304 6.701 1.00 0.00 C ATOM 167 CG ASP A 15 -1.459 9.419 7.713 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.335 9.112 8.917 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.445 10.598 7.300 1.00 0.00 O ATOM 0 H ASP A 15 0.906 8.325 6.537 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.035 6.703 7.955 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.417 8.686 5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.678 7.983 6.698 1.00 0.00 H new ATOM 174 N CYS A 16 -1.100 4.838 6.375 1.00 0.00 N ATOM 175 CA CYS A 16 -1.324 3.710 5.491 1.00 0.00 C ATOM 176 C CYS A 16 -2.764 3.681 4.997 1.00 0.00 C ATOM 177 O CYS A 16 -3.571 2.903 5.507 1.00 0.00 O ATOM 178 CB CYS A 16 -0.950 2.395 6.183 1.00 0.00 C ATOM 179 SG CYS A 16 -0.760 0.981 5.043 1.00 0.00 S ATOM 0 H CYS A 16 -1.081 4.597 7.366 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.678 3.828 4.621 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.017 2.536 6.728 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.716 2.154 6.920 1.00 0.00 H new ATOM 184 N TYR A 17 -3.102 4.504 4.007 1.00 0.00 N ATOM 185 CA TYR A 17 -4.457 4.496 3.502 1.00 0.00 C ATOM 186 C TYR A 17 -4.684 3.224 2.702 1.00 0.00 C ATOM 187 O TYR A 17 -3.732 2.563 2.289 1.00 0.00 O ATOM 188 CB TYR A 17 -4.782 5.743 2.674 1.00 0.00 C ATOM 189 CG TYR A 17 -3.686 6.233 1.760 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.712 7.125 2.189 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.661 5.820 0.445 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.742 7.588 1.320 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.698 6.268 -0.431 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.738 7.155 0.009 1.00 0.00 C ATOM 195 OH TYR A 17 -0.777 7.614 -0.862 1.00 0.00 O ATOM 0 H TYR A 17 -2.471 5.165 3.554 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.139 4.517 4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.665 5.534 2.070 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.046 6.550 3.357 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.712 7.461 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.414 5.130 0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.992 8.284 1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.694 5.927 -1.456 1.00 0.00 H new ATOM 0 HH TYR A 17 0.015 7.039 -0.808 1.00 0.00 H new ATOM 205 N PRO A 18 -5.946 2.829 2.519 1.00 0.00 N ATOM 206 CA PRO A 18 -6.287 1.592 1.822 1.00 0.00 C ATOM 207 C PRO A 18 -5.632 1.432 0.462 1.00 0.00 C ATOM 208 O PRO A 18 -5.171 0.340 0.127 1.00 0.00 O ATOM 209 CB PRO A 18 -7.809 1.663 1.699 1.00 0.00 C ATOM 210 CG PRO A 18 -8.230 2.498 2.858 1.00 0.00 C ATOM 211 CD PRO A 18 -7.144 3.525 3.025 1.00 0.00 C ATOM 0 HA PRO A 18 -5.923 0.724 2.372 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.112 2.113 0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.259 0.671 1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.194 2.972 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.341 1.893 3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.355 4.431 2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.027 3.823 4.067 1.00 0.00 H new ATOM 219 N GLU A 19 -5.616 2.479 -0.346 1.00 0.00 N ATOM 220 CA GLU A 19 -5.038 2.353 -1.674 1.00 0.00 C ATOM 221 C GLU A 19 -3.515 2.286 -1.640 1.00 0.00 C ATOM 222 O GLU A 19 -2.887 2.090 -2.681 1.00 0.00 O ATOM 223 CB GLU A 19 -5.500 3.482 -2.602 1.00 0.00 C ATOM 224 CG GLU A 19 -6.932 3.325 -3.087 1.00 0.00 C ATOM 225 CD GLU A 19 -7.146 2.058 -3.892 1.00 0.00 C ATOM 226 OE1 GLU A 19 -7.142 0.963 -3.291 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.322 2.160 -5.125 1.00 0.00 O ATOM 0 H GLU A 19 -5.985 3.401 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.402 1.407 -2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.405 4.433 -2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.836 3.526 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.603 3.322 -2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.200 4.187 -3.698 1.00 0.00 H new ATOM 234 N CYS A 20 -2.906 2.425 -0.460 1.00 0.00 N ATOM 235 CA CYS A 20 -1.449 2.342 -0.393 1.00 0.00 C ATOM 236 C CYS A 20 -1.005 0.909 -0.729 1.00 0.00 C ATOM 237 O CYS A 20 -1.417 -0.032 -0.052 1.00 0.00 O ATOM 238 CB CYS A 20 -0.947 2.697 1.019 1.00 0.00 C ATOM 239 SG CYS A 20 -0.851 4.484 1.403 1.00 0.00 S ATOM 0 H CYS A 20 -3.378 2.589 0.429 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.029 3.049 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.604 2.223 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.044 2.262 1.152 1.00 0.00 H new ATOM 244 N PRO A 21 -0.150 0.700 -1.757 1.00 0.00 N ATOM 245 CA PRO A 21 0.326 -0.646 -2.112 1.00 0.00 C ATOM 246 C PRO A 21 0.788 -1.452 -0.889 1.00 0.00 C ATOM 247 O PRO A 21 1.044 -0.891 0.178 1.00 0.00 O ATOM 248 CB PRO A 21 1.508 -0.367 -3.037 1.00 0.00 C ATOM 249 CG PRO A 21 1.185 0.936 -3.677 1.00 0.00 C ATOM 250 CD PRO A 21 0.395 1.730 -2.666 1.00 0.00 C ATOM 0 HA PRO A 21 -0.462 -1.247 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.443 -0.314 -2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.624 -1.156 -3.780 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.095 1.465 -3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.607 0.787 -4.589 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.027 2.440 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.400 2.305 -3.141 1.00 0.00 H new ATOM 258 N PRO A 22 0.901 -2.786 -1.029 1.00 0.00 N ATOM 259 CA PRO A 22 1.327 -3.665 0.060 1.00 0.00 C ATOM 260 C PRO A 22 2.779 -3.452 0.458 1.00 0.00 C ATOM 261 O PRO A 22 3.654 -3.248 -0.384 1.00 0.00 O ATOM 262 CB PRO A 22 1.142 -5.068 -0.504 1.00 0.00 C ATOM 263 CG PRO A 22 1.249 -4.884 -1.972 1.00 0.00 C ATOM 264 CD PRO A 22 0.620 -3.548 -2.252 1.00 0.00 C ATOM 0 HA PRO A 22 0.751 -3.474 0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.905 -5.751 -0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.175 -5.486 -0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.290 -4.904 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.733 -5.681 -2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.055 -3.074 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.451 -3.637 -2.435 1.00 0.00 H new ATOM 272 N GLY A 23 3.008 -3.505 1.753 1.00 0.00 N ATOM 273 CA GLY A 23 4.349 -3.320 2.291 1.00 0.00 C ATOM 274 C GLY A 23 4.915 -1.949 1.978 1.00 0.00 C ATOM 275 O GLY A 23 6.118 -1.719 2.110 1.00 0.00 O ATOM 0 H GLY A 23 2.288 -3.674 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.327 -3.462 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.010 -4.084 1.882 1.00 0.00 H new ATOM 279 N CYS A 24 4.040 -1.029 1.582 1.00 0.00 N ATOM 280 CA CYS A 24 4.476 0.327 1.280 1.00 0.00 C ATOM 281 C CYS A 24 4.565 1.154 2.557 1.00 0.00 C ATOM 282 O CYS A 24 5.479 1.966 2.713 1.00 0.00 O ATOM 283 CB CYS A 24 3.580 1.004 0.242 1.00 0.00 C ATOM 284 SG CYS A 24 4.389 1.182 -1.380 1.00 0.00 S ATOM 0 H CYS A 24 3.040 -1.195 1.465 1.00 0.00 H new ATOM 0 HA CYS A 24 5.471 0.262 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.665 0.424 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.288 1.989 0.607 1.00 0.00 H new ATOM 289 N CYS A 25 3.616 0.954 3.468 1.00 0.00 N ATOM 290 CA CYS A 25 3.603 1.692 4.716 1.00 0.00 C ATOM 291 C CYS A 25 4.414 0.982 5.787 1.00 0.00 C ATOM 292 O CYS A 25 4.433 -0.247 5.858 1.00 0.00 O ATOM 293 CB CYS A 25 2.172 1.882 5.208 1.00 0.00 C ATOM 294 SG CYS A 25 1.167 0.357 5.297 1.00 0.00 S ATOM 0 H CYS A 25 2.851 0.288 3.361 1.00 0.00 H new ATOM 0 HA CYS A 25 4.055 2.665 4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.203 2.335 6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.670 2.590 4.549 1.00 0.00 H new ATOM 299 N GLY A 26 5.090 1.769 6.614 1.00 0.00 N ATOM 300 CA GLY A 26 5.907 1.216 7.674 1.00 0.00 C ATOM 301 C GLY A 26 6.888 2.235 8.211 1.00 0.00 C ATOM 302 O GLY A 26 8.100 2.089 8.061 1.00 0.00 O ATOM 0 H GLY A 26 5.086 2.788 6.568 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.266 0.866 8.483 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.451 0.349 7.300 1.00 0.00 H new ATOM 306 N GLN A 27 6.350 3.281 8.830 1.00 0.00 N ATOM 307 CA GLN A 27 7.164 4.356 9.390 1.00 0.00 C ATOM 308 C GLN A 27 7.889 3.927 10.660 1.00 0.00 C ATOM 309 O GLN A 27 8.617 4.713 11.266 1.00 0.00 O ATOM 310 CB GLN A 27 6.287 5.572 9.680 1.00 0.00 C ATOM 311 CG GLN A 27 5.289 5.351 10.806 1.00 0.00 C ATOM 312 CD GLN A 27 5.706 6.022 12.100 1.00 0.00 C ATOM 313 OE1 GLN A 27 6.648 6.816 12.126 1.00 0.00 O ATOM 314 NE2 GLN A 27 5.006 5.707 13.183 1.00 0.00 N ATOM 0 H GLN A 27 5.346 3.408 8.957 1.00 0.00 H new ATOM 0 HA GLN A 27 7.923 4.612 8.650 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.926 6.418 9.934 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.745 5.843 8.774 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.314 5.733 10.502 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.173 4.281 10.978 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.233 5.044 13.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.241 6.128 14.082 1.00 0.00 H new ATOM 323 N VAL A 28 7.693 2.679 11.057 1.00 0.00 N ATOM 324 CA VAL A 28 8.334 2.150 12.253 1.00 0.00 C ATOM 325 C VAL A 28 9.158 0.911 11.933 1.00 0.00 C ATOM 326 O VAL A 28 8.759 -0.218 12.212 1.00 0.00 O ATOM 327 CB VAL A 28 7.311 1.828 13.354 1.00 0.00 C ATOM 328 CG1 VAL A 28 6.293 0.795 12.887 1.00 0.00 C ATOM 329 CG2 VAL A 28 8.014 1.363 14.622 1.00 0.00 C ATOM 0 H VAL A 28 7.095 2.013 10.569 1.00 0.00 H new ATOM 0 HA VAL A 28 9.000 2.929 12.625 1.00 0.00 H new ATOM 0 HB VAL A 28 6.767 2.745 13.579 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.586 0.592 13.691 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.756 1.180 12.020 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.808 -0.126 12.615 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.272 1.140 15.389 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.595 0.466 14.408 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.679 2.149 14.979 1.00 0.00 H new ATOM 339 N ASN A 29 10.319 1.146 11.348 1.00 0.00 N ATOM 340 CA ASN A 29 11.229 0.073 10.980 1.00 0.00 C ATOM 341 C ASN A 29 12.606 0.633 10.638 1.00 0.00 C ATOM 342 O ASN A 29 12.730 1.772 10.186 1.00 0.00 O ATOM 343 CB ASN A 29 10.667 -0.721 9.798 1.00 0.00 C ATOM 344 CG ASN A 29 11.199 -2.140 9.745 1.00 0.00 C ATOM 345 OD1 ASN A 29 11.779 -2.562 8.746 1.00 0.00 O ATOM 346 ND2 ASN A 29 11.002 -2.889 10.826 1.00 0.00 N ATOM 0 H ASN A 29 10.657 2.080 11.115 1.00 0.00 H new ATOM 0 HA ASN A 29 11.332 -0.599 11.832 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.579 -0.747 9.866 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.916 -0.208 8.869 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.337 -3.852 10.847 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.516 -2.500 11.634 1.00 0.00 H new ATOM 353 N LEU A 30 13.635 -0.176 10.853 1.00 0.00 N ATOM 354 CA LEU A 30 15.006 0.232 10.571 1.00 0.00 C ATOM 355 C LEU A 30 15.407 -0.178 9.157 1.00 0.00 C ATOM 356 O LEU A 30 16.559 -0.531 8.905 1.00 0.00 O ATOM 357 CB LEU A 30 15.974 -0.390 11.587 1.00 0.00 C ATOM 358 CG LEU A 30 15.545 -0.297 13.059 1.00 0.00 C ATOM 359 CD1 LEU A 30 14.582 -1.419 13.421 1.00 0.00 C ATOM 360 CD2 LEU A 30 16.763 -0.344 13.968 1.00 0.00 C ATOM 0 H LEU A 30 13.546 -1.122 11.223 1.00 0.00 H new ATOM 0 HA LEU A 30 15.059 1.318 10.652 1.00 0.00 H new ATOM 0 HB2 LEU A 30 16.112 -1.441 11.334 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.945 0.094 11.479 1.00 0.00 H new ATOM 0 HG LEU A 30 15.031 0.654 13.200 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.295 -1.328 14.469 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.693 -1.352 12.794 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.068 -2.381 13.260 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.444 -0.277 15.008 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.297 -1.281 13.812 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.422 0.493 13.736 1.00 0.00 H new ATOM 372 N ASN A 31 14.445 -0.131 8.240 1.00 0.00 N ATOM 373 CA ASN A 31 14.691 -0.498 6.852 1.00 0.00 C ATOM 374 C ASN A 31 14.319 0.646 5.916 1.00 0.00 C ATOM 375 O ASN A 31 15.159 1.012 5.066 1.00 0.00 O ATOM 376 CB ASN A 31 13.890 -1.751 6.492 1.00 0.00 C ATOM 377 CG ASN A 31 14.665 -2.695 5.596 1.00 0.00 C ATOM 378 OD1 ASN A 31 15.740 -3.173 5.959 1.00 0.00 O ATOM 379 ND2 ASN A 31 14.122 -2.969 4.415 1.00 0.00 N ATOM 380 OXT ASN A 31 13.191 1.167 6.037 1.00 0.00 O ATOM 0 H ASN A 31 13.487 0.158 8.435 1.00 0.00 H new ATOM 0 HA ASN A 31 15.754 -0.706 6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.607 -2.273 7.406 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.966 -1.457 5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.598 -3.598 3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.229 -2.551 4.155 1.00 0.00 H new TER 387 ASN A 31