USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0486 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.065 USER MOD Single : A 16 GLN : amide:sc= -0.0497 K(o=-0.05,f=-1.3) USER MOD Single : A 20 ASN : amide:sc= 0.446 K(o=0.45,f=-5.6!) USER MOD Single : A 21 THR OG1 : rot -15:sc= 0.584 USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0659) USER MOD Single : A 31 SER OG : rot 74:sc= 0.484 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -6.788 -7.194 -1.259 1.00 0.00 N ATOM 16 CA ILE A 2 -6.296 -6.234 -0.282 1.00 0.00 C ATOM 17 C ILE A 2 -5.127 -5.409 -0.806 1.00 0.00 C ATOM 18 O ILE A 2 -5.079 -4.226 -0.513 1.00 0.00 O ATOM 19 CB ILE A 2 -5.928 -7.026 0.982 1.00 0.00 C ATOM 20 CG1 ILE A 2 -5.808 -6.304 2.307 1.00 0.00 C ATOM 21 CG2 ILE A 2 -4.695 -7.918 0.862 1.00 0.00 C ATOM 22 CD1 ILE A 2 -4.973 -5.046 2.307 1.00 0.00 C ATOM 0 HA ILE A 2 -7.070 -5.500 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.850 -7.607 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.811 -6.050 2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.386 -6.995 3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.524 -8.431 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.854 -8.654 0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.826 -7.307 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.960 -4.618 3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.954 -5.285 2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.401 -4.325 1.610 1.00 0.00 H new ATOM 34 N CYS A 3 -4.185 -5.950 -1.574 1.00 0.00 N ATOM 35 CA CYS A 3 -3.089 -5.132 -2.101 1.00 0.00 C ATOM 36 C CYS A 3 -3.640 -3.850 -2.702 1.00 0.00 C ATOM 37 O CYS A 3 -3.195 -2.752 -2.378 1.00 0.00 O ATOM 38 CB CYS A 3 -2.299 -5.874 -3.191 1.00 0.00 C ATOM 39 SG CYS A 3 -0.575 -6.161 -2.796 1.00 0.00 S ATOM 0 H CYS A 3 -4.154 -6.933 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.422 -4.912 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.780 -6.834 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.356 -5.301 -4.117 1.00 0.00 H new ATOM 44 N ASP A 4 -4.662 -3.996 -3.540 1.00 0.00 N ATOM 45 CA ASP A 4 -5.261 -2.863 -4.224 1.00 0.00 C ATOM 46 C ASP A 4 -5.899 -1.896 -3.223 1.00 0.00 C ATOM 47 O ASP A 4 -5.860 -0.685 -3.405 1.00 0.00 O ATOM 48 CB ASP A 4 -6.277 -3.382 -5.240 1.00 0.00 C ATOM 49 CG ASP A 4 -6.713 -2.312 -6.213 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.051 -1.266 -6.342 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.712 -2.561 -6.919 1.00 0.00 O ATOM 0 H ASP A 4 -5.092 -4.894 -3.760 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.491 -2.301 -4.753 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.843 -4.216 -5.791 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.150 -3.768 -4.713 1.00 0.00 H new ATOM 56 N ILE A 5 -6.463 -2.441 -2.144 1.00 0.00 N ATOM 57 CA ILE A 5 -7.041 -1.682 -1.043 1.00 0.00 C ATOM 58 C ILE A 5 -5.949 -0.851 -0.383 1.00 0.00 C ATOM 59 O ILE A 5 -6.044 0.366 -0.309 1.00 0.00 O ATOM 60 CB ILE A 5 -7.705 -2.625 -0.021 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.762 -3.464 -0.727 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.337 -1.909 1.164 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.556 -4.364 0.214 1.00 0.00 C ATOM 0 H ILE A 5 -6.530 -3.450 -2.012 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.814 -1.017 -1.429 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.909 -3.248 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.451 -2.801 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.278 -4.081 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.783 -2.642 1.837 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.573 -1.344 1.698 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.109 -1.227 0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.290 -4.931 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.877 -5.052 0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.069 -3.752 0.956 1.00 0.00 H new ATOM 75 N ALA A 6 -4.910 -1.512 0.117 1.00 0.00 N ATOM 76 CA ALA A 6 -3.802 -0.896 0.819 1.00 0.00 C ATOM 77 C ALA A 6 -3.176 0.199 -0.043 1.00 0.00 C ATOM 78 O ALA A 6 -2.833 1.270 0.454 1.00 0.00 O ATOM 79 CB ALA A 6 -2.793 -1.993 1.158 1.00 0.00 C ATOM 0 H ALA A 6 -4.818 -2.525 0.039 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.142 -0.422 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.946 -1.557 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.269 -2.743 1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.443 -2.462 0.239 1.00 0.00 H new ATOM 85 N ILE A 7 -3.050 -0.070 -1.341 1.00 0.00 N ATOM 86 CA ILE A 7 -2.563 0.879 -2.324 1.00 0.00 C ATOM 87 C ILE A 7 -3.523 2.064 -2.432 1.00 0.00 C ATOM 88 O ILE A 7 -3.091 3.207 -2.276 1.00 0.00 O ATOM 89 CB ILE A 7 -2.281 0.142 -3.643 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.089 -0.807 -3.409 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.924 1.103 -4.782 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.943 -1.843 -4.523 1.00 0.00 C ATOM 0 H ILE A 7 -3.291 -0.977 -1.742 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.612 1.316 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.183 -0.396 -3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.172 -0.223 -3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.217 -1.319 -2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.734 0.534 -5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.752 1.791 -4.951 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.031 1.669 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.089 -2.487 -4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.848 -2.447 -4.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.787 -1.335 -5.474 1.00 0.00 H new ATOM 104 N ALA A 8 -4.819 1.815 -2.641 1.00 0.00 N ATOM 105 CA ALA A 8 -5.821 2.873 -2.704 1.00 0.00 C ATOM 106 C ALA A 8 -5.742 3.751 -1.454 1.00 0.00 C ATOM 107 O ALA A 8 -5.803 4.978 -1.528 1.00 0.00 O ATOM 108 CB ALA A 8 -7.221 2.262 -2.838 1.00 0.00 C ATOM 0 H ALA A 8 -5.198 0.877 -2.770 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.624 3.494 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.963 3.059 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.272 1.665 -3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.425 1.626 -1.976 1.00 0.00 H new ATOM 114 N GLN A 9 -5.593 3.096 -0.311 1.00 0.00 N ATOM 115 CA GLN A 9 -5.564 3.685 1.011 1.00 0.00 C ATOM 116 C GLN A 9 -4.244 4.410 1.261 1.00 0.00 C ATOM 117 O GLN A 9 -4.168 5.225 2.173 1.00 0.00 O ATOM 118 CB GLN A 9 -5.706 2.543 2.027 1.00 0.00 C ATOM 119 CG GLN A 9 -7.119 1.951 2.089 1.00 0.00 C ATOM 120 CD GLN A 9 -8.010 2.667 3.095 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.806 3.834 3.425 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.994 1.966 3.634 1.00 0.00 N ATOM 0 H GLN A 9 -5.483 2.082 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.372 4.411 1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.000 1.752 1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.431 2.911 3.016 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.576 2.006 1.101 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.055 0.895 2.352 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.148 0.999 3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.599 2.392 4.336 1.00 0.00 H new ATOM 131 N CYS A 10 -3.183 4.077 0.523 1.00 0.00 N ATOM 132 CA CYS A 10 -1.824 4.379 0.906 1.00 0.00 C ATOM 133 C CYS A 10 -1.541 4.051 2.373 1.00 0.00 C ATOM 134 O CYS A 10 -1.229 4.915 3.196 1.00 0.00 O ATOM 135 CB CYS A 10 -1.336 5.746 0.440 1.00 0.00 C ATOM 136 SG CYS A 10 -2.300 6.808 -0.646 1.00 0.00 S ATOM 0 H CYS A 10 -3.257 3.584 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.191 3.693 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.132 6.326 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.380 5.581 -0.056 1.00 0.00 H new ATOM 141 N SER A 11 -1.655 2.769 2.695 1.00 0.00 N ATOM 142 CA SER A 11 -1.582 2.243 4.048 1.00 0.00 C ATOM 143 C SER A 11 -0.611 1.070 4.089 1.00 0.00 C ATOM 144 O SER A 11 -0.942 -0.052 3.708 1.00 0.00 O ATOM 145 CB SER A 11 -2.987 1.868 4.512 1.00 0.00 C ATOM 146 OG SER A 11 -3.002 1.446 5.861 1.00 0.00 O ATOM 0 H SER A 11 -1.806 2.043 1.995 1.00 0.00 H new ATOM 0 HA SER A 11 -1.199 2.995 4.738 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.650 2.725 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.378 1.072 3.878 1.00 0.00 H new ATOM 0 HG SER A 11 -3.918 1.216 6.122 1.00 0.00 H new ATOM 152 N LEU A 12 0.607 1.334 4.556 1.00 0.00 N ATOM 153 CA LEU A 12 1.638 0.318 4.656 1.00 0.00 C ATOM 154 C LEU A 12 1.237 -0.771 5.648 1.00 0.00 C ATOM 155 O LEU A 12 1.543 -1.940 5.440 1.00 0.00 O ATOM 156 CB LEU A 12 2.964 0.950 5.064 1.00 0.00 C ATOM 157 CG LEU A 12 3.518 1.945 4.033 1.00 0.00 C ATOM 158 CD1 LEU A 12 4.843 2.471 4.566 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.816 1.296 2.683 1.00 0.00 C ATOM 0 H LEU A 12 0.901 2.258 4.874 1.00 0.00 H new ATOM 0 HA LEU A 12 1.757 -0.145 3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.834 1.463 6.017 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.698 0.161 5.225 1.00 0.00 H new ATOM 0 HG LEU A 12 2.766 2.720 3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.264 3.182 3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.679 2.967 5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.536 1.641 4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.205 2.048 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.556 0.507 2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.900 0.870 2.274 1.00 0.00 H new ATOM 171 N THR A 13 0.539 -0.419 6.725 1.00 0.00 N ATOM 172 CA THR A 13 0.108 -1.432 7.669 1.00 0.00 C ATOM 173 C THR A 13 -0.835 -2.420 6.982 1.00 0.00 C ATOM 174 O THR A 13 -0.603 -3.626 7.021 1.00 0.00 O ATOM 175 CB THR A 13 -0.488 -0.779 8.925 1.00 0.00 C ATOM 176 OG1 THR A 13 0.062 0.521 9.090 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.145 -1.620 10.158 1.00 0.00 C ATOM 0 H THR A 13 0.268 0.536 6.958 1.00 0.00 H new ATOM 0 HA THR A 13 0.966 -2.011 8.012 1.00 0.00 H new ATOM 0 HB THR A 13 -1.570 -0.714 8.813 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.319 0.938 9.890 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.570 -1.153 11.047 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.559 -2.622 10.042 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.938 -1.685 10.265 1.00 0.00 H new ATOM 185 N LEU A 14 -1.848 -1.910 6.278 1.00 0.00 N ATOM 186 CA LEU A 14 -2.771 -2.748 5.552 1.00 0.00 C ATOM 187 C LEU A 14 -2.015 -3.560 4.497 1.00 0.00 C ATOM 188 O LEU A 14 -2.398 -4.682 4.182 1.00 0.00 O ATOM 189 CB LEU A 14 -3.870 -1.861 4.939 1.00 0.00 C ATOM 190 CG LEU A 14 -5.250 -2.459 5.182 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.756 -1.973 6.535 1.00 0.00 C ATOM 192 CD2 LEU A 14 -6.247 -2.083 4.082 1.00 0.00 C ATOM 0 H LEU A 14 -2.040 -0.911 6.203 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.251 -3.464 6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.821 -0.862 5.373 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.700 -1.752 3.868 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.162 -3.545 5.171 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.744 -2.392 6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.068 -2.294 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.818 -0.885 6.531 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.216 -2.533 4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.351 -0.999 4.041 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.885 -2.450 3.122 1.00 0.00 H new ATOM 204 N CYS A 15 -0.908 -3.035 3.962 1.00 0.00 N ATOM 205 CA CYS A 15 -0.129 -3.779 2.975 1.00 0.00 C ATOM 206 C CYS A 15 0.382 -5.097 3.541 1.00 0.00 C ATOM 207 O CYS A 15 0.619 -6.025 2.775 1.00 0.00 O ATOM 208 CB CYS A 15 1.052 -2.985 2.404 1.00 0.00 C ATOM 209 SG CYS A 15 0.724 -2.039 0.912 1.00 0.00 S ATOM 0 H CYS A 15 -0.538 -2.113 4.193 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.823 -3.975 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.408 -2.299 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.865 -3.681 2.197 1.00 0.00 H new ATOM 214 N GLN A 16 0.555 -5.221 4.858 1.00 0.00 N ATOM 215 CA GLN A 16 0.978 -6.489 5.432 1.00 0.00 C ATOM 216 C GLN A 16 -0.076 -7.581 5.257 1.00 0.00 C ATOM 217 O GLN A 16 0.262 -8.765 5.250 1.00 0.00 O ATOM 218 CB GLN A 16 1.374 -6.328 6.896 1.00 0.00 C ATOM 219 CG GLN A 16 2.453 -5.247 7.047 1.00 0.00 C ATOM 220 CD GLN A 16 3.321 -5.468 8.275 1.00 0.00 C ATOM 221 OE1 GLN A 16 3.084 -6.368 9.077 1.00 0.00 O ATOM 222 NE2 GLN A 16 4.361 -4.663 8.433 1.00 0.00 N ATOM 0 H GLN A 16 0.411 -4.470 5.533 1.00 0.00 H new ATOM 0 HA GLN A 16 1.861 -6.810 4.880 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.499 -6.061 7.488 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.745 -7.276 7.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.082 -5.237 6.157 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.978 -4.268 7.112 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.540 -3.922 7.755 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.983 -4.784 9.232 1.00 0.00 H new ATOM 231 N ASP A 17 -1.344 -7.213 5.077 1.00 0.00 N ATOM 232 CA ASP A 17 -2.362 -8.202 4.767 1.00 0.00 C ATOM 233 C ASP A 17 -2.196 -8.661 3.326 1.00 0.00 C ATOM 234 O ASP A 17 -2.628 -9.767 2.979 1.00 0.00 O ATOM 235 CB ASP A 17 -3.769 -7.628 4.926 1.00 0.00 C ATOM 236 CG ASP A 17 -4.210 -7.442 6.359 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.628 -8.102 7.247 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.211 -6.731 6.569 1.00 0.00 O ATOM 0 H ASP A 17 -1.682 -6.253 5.140 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.240 -9.034 5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.815 -6.665 4.417 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.476 -8.288 4.424 1.00 0.00 H new ATOM 243 N CYS A 18 -1.610 -7.821 2.472 1.00 0.00 N ATOM 244 CA CYS A 18 -1.323 -8.239 1.117 1.00 0.00 C ATOM 245 C CYS A 18 -0.133 -9.189 1.135 1.00 0.00 C ATOM 246 O CYS A 18 0.884 -8.907 1.771 1.00 0.00 O ATOM 247 CB CYS A 18 -1.017 -7.087 0.161 1.00 0.00 C ATOM 248 SG CYS A 18 -0.663 -7.774 -1.474 1.00 0.00 S ATOM 0 H CYS A 18 -1.332 -6.866 2.697 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.226 -8.722 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.864 -6.403 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.165 -6.512 0.522 1.00 0.00 H new ATOM 253 N GLU A 19 -0.278 -10.299 0.413 1.00 0.00 N ATOM 254 CA GLU A 19 0.735 -11.303 0.148 1.00 0.00 C ATOM 255 C GLU A 19 2.125 -10.676 0.032 1.00 0.00 C ATOM 256 O GLU A 19 2.990 -10.840 0.892 1.00 0.00 O ATOM 257 CB GLU A 19 0.316 -11.987 -1.157 1.00 0.00 C ATOM 258 CG GLU A 19 1.265 -13.081 -1.655 1.00 0.00 C ATOM 259 CD GLU A 19 0.982 -13.430 -3.096 1.00 0.00 C ATOM 260 OE1 GLU A 19 -0.195 -13.310 -3.502 1.00 0.00 O ATOM 261 OE2 GLU A 19 1.935 -13.753 -3.828 1.00 0.00 O ATOM 0 H GLU A 19 -1.168 -10.530 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 19 0.804 -12.022 0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.674 -12.422 -1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.224 -11.227 -1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.297 -12.745 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.158 -13.970 -1.034 1.00 0.00 H new ATOM 268 N ASN A 20 2.339 -9.952 -1.059 1.00 0.00 N ATOM 269 CA ASN A 20 3.642 -9.497 -1.485 1.00 0.00 C ATOM 270 C ASN A 20 3.888 -8.125 -0.879 1.00 0.00 C ATOM 271 O ASN A 20 3.998 -7.117 -1.579 1.00 0.00 O ATOM 272 CB ASN A 20 3.763 -9.557 -3.013 1.00 0.00 C ATOM 273 CG ASN A 20 2.647 -8.906 -3.822 1.00 0.00 C ATOM 274 OD1 ASN A 20 1.480 -8.929 -3.437 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.975 -8.407 -5.006 1.00 0.00 N ATOM 0 H ASN A 20 1.587 -9.661 -1.684 1.00 0.00 H new ATOM 0 HA ASN A 20 4.433 -10.153 -1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.705 -9.088 -3.297 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.827 -10.605 -3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.252 -8.031 -5.619 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.951 -8.399 -5.303 1.00 0.00 H new ATOM 282 N THR A 21 3.961 -8.109 0.452 1.00 0.00 N ATOM 283 CA THR A 21 4.051 -6.911 1.261 1.00 0.00 C ATOM 284 C THR A 21 4.983 -5.837 0.680 1.00 0.00 C ATOM 285 O THR A 21 4.472 -4.798 0.300 1.00 0.00 O ATOM 286 CB THR A 21 4.306 -7.276 2.722 1.00 0.00 C ATOM 287 OG1 THR A 21 3.346 -8.230 3.156 1.00 0.00 O ATOM 288 CG2 THR A 21 4.271 -6.045 3.629 1.00 0.00 C ATOM 0 H THR A 21 3.958 -8.964 1.008 1.00 0.00 H new ATOM 0 HA THR A 21 3.083 -6.412 1.234 1.00 0.00 H new ATOM 0 HB THR A 21 5.305 -7.706 2.789 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.601 -8.257 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.457 -6.347 4.660 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.039 -5.339 3.314 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.292 -5.571 3.561 1.00 0.00 H new ATOM 296 N PRO A 22 6.308 -5.995 0.555 1.00 0.00 N ATOM 297 CA PRO A 22 7.154 -4.891 0.106 1.00 0.00 C ATOM 298 C PRO A 22 6.824 -4.386 -1.306 1.00 0.00 C ATOM 299 O PRO A 22 7.052 -3.213 -1.604 1.00 0.00 O ATOM 300 CB PRO A 22 8.589 -5.407 0.193 1.00 0.00 C ATOM 301 CG PRO A 22 8.432 -6.924 0.130 1.00 0.00 C ATOM 302 CD PRO A 22 7.108 -7.169 0.853 1.00 0.00 C ATOM 0 HA PRO A 22 6.988 -4.020 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.200 -5.033 -0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.072 -5.092 1.118 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.401 -7.283 -0.899 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.260 -7.435 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.625 -8.079 0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.258 -7.285 1.926 1.00 0.00 H new ATOM 310 N ILE A 23 6.293 -5.227 -2.194 1.00 0.00 N ATOM 311 CA ILE A 23 5.780 -4.728 -3.464 1.00 0.00 C ATOM 312 C ILE A 23 4.580 -3.823 -3.189 1.00 0.00 C ATOM 313 O ILE A 23 4.479 -2.723 -3.731 1.00 0.00 O ATOM 314 CB ILE A 23 5.458 -5.888 -4.410 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.736 -6.375 -5.109 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.380 -5.542 -5.440 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.240 -5.484 -6.253 1.00 0.00 C ATOM 0 H ILE A 23 6.209 -6.235 -2.060 1.00 0.00 H new ATOM 0 HA ILE A 23 6.537 -4.131 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 23 5.051 -6.691 -3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.527 -6.463 -4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.556 -7.376 -5.502 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.198 -6.405 -6.080 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.458 -5.271 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.715 -4.703 -6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.146 -5.916 -6.679 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.474 -5.415 -7.025 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.459 -4.488 -5.869 1.00 0.00 H new ATOM 329 N CYS A 24 3.678 -4.274 -2.322 1.00 0.00 N ATOM 330 CA CYS A 24 2.524 -3.486 -1.915 1.00 0.00 C ATOM 331 C CYS A 24 2.979 -2.150 -1.333 1.00 0.00 C ATOM 332 O CYS A 24 2.480 -1.097 -1.713 1.00 0.00 O ATOM 333 CB CYS A 24 1.672 -4.276 -0.925 1.00 0.00 C ATOM 334 SG CYS A 24 0.128 -3.468 -0.484 1.00 0.00 S ATOM 0 H CYS A 24 3.728 -5.194 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 24 1.905 -3.272 -2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.450 -5.254 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.252 -4.448 -0.018 1.00 0.00 H new ATOM 339 N GLU A 25 3.967 -2.185 -0.441 1.00 0.00 N ATOM 340 CA GLU A 25 4.591 -1.026 0.163 1.00 0.00 C ATOM 341 C GLU A 25 5.107 -0.065 -0.909 1.00 0.00 C ATOM 342 O GLU A 25 4.876 1.142 -0.842 1.00 0.00 O ATOM 343 CB GLU A 25 5.747 -1.497 1.052 1.00 0.00 C ATOM 344 CG GLU A 25 5.298 -2.253 2.315 1.00 0.00 C ATOM 345 CD GLU A 25 6.453 -2.528 3.255 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.571 -2.044 2.969 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.223 -3.177 4.290 1.00 0.00 O ATOM 0 H GLU A 25 4.366 -3.063 -0.110 1.00 0.00 H new ATOM 0 HA GLU A 25 3.854 -0.492 0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.401 -2.144 0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.338 -0.631 1.350 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.539 -1.669 2.835 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.833 -3.196 2.027 1.00 0.00 H new ATOM 354 N LEU A 26 5.835 -0.597 -1.888 1.00 0.00 N ATOM 355 CA LEU A 26 6.345 0.187 -2.998 1.00 0.00 C ATOM 356 C LEU A 26 5.184 0.891 -3.701 1.00 0.00 C ATOM 357 O LEU A 26 5.198 2.105 -3.905 1.00 0.00 O ATOM 358 CB LEU A 26 7.150 -0.726 -3.924 1.00 0.00 C ATOM 359 CG LEU A 26 7.876 0.011 -5.053 1.00 0.00 C ATOM 360 CD1 LEU A 26 7.019 0.031 -6.323 1.00 0.00 C ATOM 361 CD2 LEU A 26 8.396 1.410 -4.704 1.00 0.00 C ATOM 0 H LEU A 26 6.085 -1.585 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 26 7.020 0.969 -2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.883 -1.272 -3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.479 -1.466 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 26 8.782 -0.569 -5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.552 0.559 -7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.817 -0.992 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.077 0.540 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.893 1.841 -5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.561 2.046 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.105 1.339 -3.879 1.00 0.00 H new ATOM 373 N ALA A 27 4.162 0.126 -4.073 1.00 0.00 N ATOM 374 CA ALA A 27 2.976 0.670 -4.706 1.00 0.00 C ATOM 375 C ALA A 27 2.342 1.760 -3.836 1.00 0.00 C ATOM 376 O ALA A 27 1.954 2.808 -4.352 1.00 0.00 O ATOM 377 CB ALA A 27 2.013 -0.465 -5.035 1.00 0.00 C ATOM 0 H ALA A 27 4.137 -0.885 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 27 3.247 1.155 -5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.121 -0.059 -5.511 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.497 -1.168 -5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.732 -0.981 -4.117 1.00 0.00 H new ATOM 383 N VAL A 28 2.272 1.548 -2.522 1.00 0.00 N ATOM 384 CA VAL A 28 1.761 2.527 -1.579 1.00 0.00 C ATOM 385 C VAL A 28 2.573 3.824 -1.651 1.00 0.00 C ATOM 386 O VAL A 28 1.968 4.882 -1.809 1.00 0.00 O ATOM 387 CB VAL A 28 1.671 1.944 -0.161 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.662 3.025 0.925 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.405 1.105 -0.011 1.00 0.00 C ATOM 0 H VAL A 28 2.574 0.678 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 28 0.740 2.784 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 28 2.562 1.330 -0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.597 2.555 1.906 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.579 3.610 0.863 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.803 3.680 0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.355 0.699 0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.469 1.730 -0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.423 0.287 -0.731 1.00 0.00 H new ATOM 399 N LYS A 29 3.909 3.766 -1.554 1.00 0.00 N ATOM 400 CA LYS A 29 4.760 4.936 -1.802 1.00 0.00 C ATOM 401 C LYS A 29 4.373 5.612 -3.127 1.00 0.00 C ATOM 402 O LYS A 29 4.206 6.826 -3.201 1.00 0.00 O ATOM 403 CB LYS A 29 6.262 4.550 -1.825 1.00 0.00 C ATOM 404 CG LYS A 29 7.068 5.079 -0.622 1.00 0.00 C ATOM 405 CD LYS A 29 8.464 5.600 -0.992 1.00 0.00 C ATOM 406 CE LYS A 29 9.572 4.545 -0.900 1.00 0.00 C ATOM 407 NZ LYS A 29 9.868 4.166 0.497 1.00 0.00 N ATOM 0 H LYS A 29 4.423 2.921 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 29 4.602 5.637 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.346 3.464 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.709 4.930 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.506 5.882 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.171 4.281 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.435 5.993 -2.008 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.715 6.433 -0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.274 3.658 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.477 4.930 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.739 3.598 0.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.996 5.024 1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.078 3.608 0.880 1.00 0.00 H new ATOM 421 N GLY A 30 4.234 4.815 -4.185 1.00 0.00 N ATOM 422 CA GLY A 30 3.799 5.303 -5.486 1.00 0.00 C ATOM 423 C GLY A 30 2.449 6.023 -5.413 1.00 0.00 C ATOM 424 O GLY A 30 2.179 6.933 -6.197 1.00 0.00 O ATOM 0 H GLY A 30 4.421 3.813 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.550 5.984 -5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.725 4.466 -6.180 1.00 0.00 H new ATOM 428 N SER A 31 1.585 5.625 -4.480 1.00 0.00 N ATOM 429 CA SER A 31 0.247 6.165 -4.364 1.00 0.00 C ATOM 430 C SER A 31 0.307 7.461 -3.564 1.00 0.00 C ATOM 431 O SER A 31 0.092 8.514 -4.165 1.00 0.00 O ATOM 432 CB SER A 31 -0.696 5.124 -3.758 1.00 0.00 C ATOM 433 OG SER A 31 -0.612 3.967 -4.569 1.00 0.00 O ATOM 0 H SER A 31 1.803 4.913 -3.782 1.00 0.00 H new ATOM 0 HA SER A 31 -0.159 6.403 -5.347 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.410 4.897 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.718 5.501 -3.728 1.00 0.00 H new ATOM 0 HG SER A 31 0.240 3.512 -4.403 1.00 0.00 H new ATOM 439 N CYS A 32 0.640 7.406 -2.274 1.00 0.00 N ATOM 440 CA CYS A 32 0.879 8.596 -1.457 1.00 0.00 C ATOM 441 C CYS A 32 2.369 8.630 -1.148 1.00 0.00 C ATOM 442 O CYS A 32 2.904 7.591 -0.755 1.00 0.00 O ATOM 443 CB CYS A 32 0.167 8.555 -0.101 1.00 0.00 C ATOM 444 SG CYS A 32 -1.633 8.687 -0.017 1.00 0.00 S ATOM 0 H CYS A 32 0.752 6.530 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 32 0.510 9.457 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.446 7.619 0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.579 9.362 0.505 1.00 0.00 H new