USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ -118:sc= 0.0866 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -1.45 F(o=-2.8!,f=-1.4) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.759 F(o=-2.6,f=-0.76) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN :FLIP amide:sc= -1.93 F(o=-2.5,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.992 20.660 14.220 1.00 0.00 N ATOM 2 CA GLU A 1 24.180 21.210 12.851 1.00 0.00 C ATOM 3 C GLU A 1 22.967 20.927 11.971 1.00 0.00 C ATOM 4 O GLU A 1 22.049 20.212 12.374 1.00 0.00 O ATOM 5 CB GLU A 1 25.433 20.578 12.241 1.00 0.00 C ATOM 6 CG GLU A 1 26.728 21.211 12.723 1.00 0.00 C ATOM 7 CD GLU A 1 27.873 21.009 11.749 1.00 0.00 C ATOM 8 OE1 GLU A 1 28.025 19.879 11.238 1.00 0.00 O ATOM 9 OE2 GLU A 1 28.617 21.979 11.497 1.00 0.00 O ATOM 0 H1 GLU A 1 24.007 21.437 14.911 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.078 20.166 14.273 1.00 0.00 H new ATOM 0 H3 GLU A 1 24.760 19.992 14.434 1.00 0.00 H new ATOM 0 HA GLU A 1 24.295 22.292 12.913 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.447 19.515 12.480 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.380 20.660 11.155 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.571 22.279 12.877 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.998 20.786 13.689 1.00 0.00 H new ATOM 18 N ALA A 2 22.969 21.494 10.770 1.00 0.00 N ATOM 19 CA ALA A 2 21.866 21.302 9.832 1.00 0.00 C ATOM 20 C ALA A 2 22.210 20.301 8.753 1.00 0.00 C ATOM 21 O ALA A 2 21.384 19.929 7.921 1.00 0.00 O ATOM 22 CB ALA A 2 21.495 22.612 9.196 1.00 0.00 C ATOM 0 H ALA A 2 23.720 22.090 10.422 1.00 0.00 H new ATOM 0 HA ALA A 2 21.022 20.911 10.400 1.00 0.00 H new ATOM 0 HB1 ALA A 2 20.672 22.458 8.498 1.00 0.00 H new ATOM 0 HB2 ALA A 2 21.189 23.318 9.968 1.00 0.00 H new ATOM 0 HB3 ALA A 2 22.355 23.012 8.659 1.00 0.00 H new ATOM 28 N GLU A 3 23.434 19.878 8.785 1.00 0.00 N ATOM 29 CA GLU A 3 23.941 18.907 7.835 1.00 0.00 C ATOM 30 C GLU A 3 23.538 17.514 8.208 1.00 0.00 C ATOM 31 O GLU A 3 23.636 16.572 7.429 1.00 0.00 O ATOM 32 CB GLU A 3 25.431 18.962 7.801 1.00 0.00 C ATOM 33 CG GLU A 3 26.001 20.276 7.293 1.00 0.00 C ATOM 34 CD GLU A 3 27.009 20.082 6.177 1.00 0.00 C ATOM 35 OE1 GLU A 3 27.991 19.338 6.387 1.00 0.00 O ATOM 36 OE2 GLU A 3 26.818 20.674 5.094 1.00 0.00 O ATOM 0 H GLU A 3 24.122 20.191 9.470 1.00 0.00 H new ATOM 0 HA GLU A 3 23.521 19.154 6.860 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.812 18.779 8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 3 25.798 18.153 7.169 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.187 20.907 6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 3 26.476 20.805 8.119 1.00 0.00 H new ATOM 43 N ASP A 4 23.046 17.435 9.393 1.00 0.00 N ATOM 44 CA ASP A 4 22.543 16.206 9.955 1.00 0.00 C ATOM 45 C ASP A 4 21.064 16.280 9.841 1.00 0.00 C ATOM 46 O ASP A 4 20.310 15.397 10.252 1.00 0.00 O ATOM 47 CB ASP A 4 22.953 16.083 11.409 1.00 0.00 C ATOM 48 CG ASP A 4 24.392 15.640 11.578 1.00 0.00 C ATOM 49 OD1 ASP A 4 24.639 14.416 11.592 1.00 0.00 O ATOM 50 OD2 ASP A 4 25.275 16.517 11.695 1.00 0.00 O ATOM 0 H ASP A 4 22.975 18.234 10.023 1.00 0.00 H new ATOM 0 HA ASP A 4 22.942 15.336 9.433 1.00 0.00 H new ATOM 0 HB2 ASP A 4 22.813 17.044 11.904 1.00 0.00 H new ATOM 0 HB3 ASP A 4 22.297 15.369 11.908 1.00 0.00 H new ATOM 55 N LEU A 5 20.691 17.385 9.260 1.00 0.00 N ATOM 56 CA LEU A 5 19.311 17.699 9.032 1.00 0.00 C ATOM 57 C LEU A 5 18.838 17.088 7.731 1.00 0.00 C ATOM 58 O LEU A 5 17.658 16.789 7.550 1.00 0.00 O ATOM 59 CB LEU A 5 19.061 19.190 9.059 1.00 0.00 C ATOM 60 CG LEU A 5 17.974 19.620 10.047 1.00 0.00 C ATOM 61 CD1 LEU A 5 17.689 18.547 11.093 1.00 0.00 C ATOM 62 CD2 LEU A 5 18.397 20.885 10.736 1.00 0.00 C ATOM 0 H LEU A 5 21.341 18.098 8.929 1.00 0.00 H new ATOM 0 HA LEU A 5 18.732 17.265 9.847 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.991 19.700 9.313 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.780 19.519 8.059 1.00 0.00 H new ATOM 0 HG LEU A 5 17.058 19.781 9.479 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.911 18.898 11.771 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.354 17.636 10.597 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.597 18.340 11.659 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.623 21.192 11.440 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.329 20.712 11.274 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.546 21.671 9.995 1.00 0.00 H new ATOM 74 N GLN A 6 19.790 16.903 6.829 1.00 0.00 N ATOM 75 CA GLN A 6 19.528 16.323 5.532 1.00 0.00 C ATOM 76 C GLN A 6 20.848 16.174 4.780 1.00 0.00 C ATOM 77 O GLN A 6 21.217 16.983 3.932 1.00 0.00 O ATOM 78 CB GLN A 6 18.488 17.167 4.789 1.00 0.00 C ATOM 79 CG GLN A 6 18.791 17.433 3.331 1.00 0.00 C ATOM 80 CD GLN A 6 19.402 18.807 3.126 1.00 0.00 C ATOM 81 OE1 GLN A 6 20.143 19.276 4.130 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 19.213 19.436 2.085 1.00 0.00 N flip ATOM 0 H GLN A 6 20.767 17.153 6.982 1.00 0.00 H new ATOM 0 HA GLN A 6 19.100 15.325 5.625 1.00 0.00 H new ATOM 0 HB2 GLN A 6 17.523 16.666 4.856 1.00 0.00 H new ATOM 0 HB3 GLN A 6 18.387 18.123 5.302 1.00 0.00 H new ATOM 0 HG2 GLN A 6 19.475 16.671 2.957 1.00 0.00 H new ATOM 0 HG3 GLN A 6 17.874 17.352 2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 6 18.638 19.035 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 6 19.632 20.358 1.963 1.00 0.00 H new ATOM 91 N VAL A 7 21.574 15.136 5.153 1.00 0.00 N ATOM 92 CA VAL A 7 22.865 14.850 4.583 1.00 0.00 C ATOM 93 C VAL A 7 22.768 14.542 3.093 1.00 0.00 C ATOM 94 O VAL A 7 23.677 14.858 2.326 1.00 0.00 O ATOM 95 CB VAL A 7 23.534 13.660 5.299 1.00 0.00 C ATOM 96 CG1 VAL A 7 24.019 14.073 6.676 1.00 0.00 C ATOM 97 CG2 VAL A 7 22.570 12.489 5.409 1.00 0.00 C ATOM 0 H VAL A 7 21.277 14.468 5.864 1.00 0.00 H new ATOM 0 HA VAL A 7 23.472 15.745 4.718 1.00 0.00 H new ATOM 0 HB VAL A 7 24.393 13.345 4.707 1.00 0.00 H new ATOM 0 HG11 VAL A 7 24.489 13.221 7.167 1.00 0.00 H new ATOM 0 HG12 VAL A 7 24.744 14.881 6.579 1.00 0.00 H new ATOM 0 HG13 VAL A 7 23.173 14.415 7.272 1.00 0.00 H new ATOM 0 HG21 VAL A 7 23.062 11.660 5.917 1.00 0.00 H new ATOM 0 HG22 VAL A 7 21.691 12.793 5.977 1.00 0.00 H new ATOM 0 HG23 VAL A 7 22.265 12.174 4.411 1.00 0.00 H new ATOM 107 N GLY A 8 21.663 13.921 2.684 1.00 0.00 N ATOM 108 CA GLY A 8 21.483 13.585 1.284 1.00 0.00 C ATOM 109 C GLY A 8 21.306 12.094 1.069 1.00 0.00 C ATOM 110 O GLY A 8 21.044 11.645 -0.046 1.00 0.00 O ATOM 0 H GLY A 8 20.894 13.646 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 8 20.612 14.112 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 8 22.346 13.932 0.715 1.00 0.00 H new ATOM 114 N GLN A 9 21.444 11.330 2.146 1.00 0.00 N ATOM 115 CA GLN A 9 21.296 9.887 2.097 1.00 0.00 C ATOM 116 C GLN A 9 20.556 9.398 3.336 1.00 0.00 C ATOM 117 O GLN A 9 20.529 10.087 4.355 1.00 0.00 O ATOM 118 CB GLN A 9 22.660 9.199 1.983 1.00 0.00 C ATOM 119 CG GLN A 9 23.790 9.933 2.689 1.00 0.00 C ATOM 120 CD GLN A 9 24.494 9.064 3.710 1.00 0.00 C ATOM 121 OE1 GLN A 9 23.981 9.062 4.932 1.00 0.00 O flip ATOM 122 NE2 GLN A 9 25.486 8.403 3.405 1.00 0.00 N flip ATOM 0 H GLN A 9 21.661 11.695 3.073 1.00 0.00 H new ATOM 0 HA GLN A 9 20.715 9.630 1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 9 22.582 8.193 2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 9 22.914 9.093 0.928 1.00 0.00 H new ATOM 0 HG2 GLN A 9 24.513 10.278 1.950 1.00 0.00 H new ATOM 0 HG3 GLN A 9 23.391 10.819 3.183 1.00 0.00 H new ATOM 0 HE21 GLN A 9 25.847 8.435 2.451 1.00 0.00 H new ATOM 0 HE22 GLN A 9 25.948 7.823 4.106 1.00 0.00 H new ATOM 131 N VAL A 10 19.939 8.219 3.234 1.00 0.00 N ATOM 132 CA VAL A 10 19.174 7.613 4.338 1.00 0.00 C ATOM 133 C VAL A 10 17.990 8.482 4.750 1.00 0.00 C ATOM 134 O VAL A 10 17.089 8.025 5.454 1.00 0.00 O ATOM 135 CB VAL A 10 20.054 7.316 5.589 1.00 0.00 C ATOM 136 CG1 VAL A 10 21.459 7.853 5.418 1.00 0.00 C ATOM 137 CG2 VAL A 10 19.431 7.894 6.854 1.00 0.00 C ATOM 0 H VAL A 10 19.953 7.653 2.385 1.00 0.00 H new ATOM 0 HA VAL A 10 18.804 6.664 3.949 1.00 0.00 H new ATOM 0 HB VAL A 10 20.107 6.232 5.690 1.00 0.00 H new ATOM 0 HG11 VAL A 10 22.045 7.628 6.309 1.00 0.00 H new ATOM 0 HG12 VAL A 10 21.924 7.385 4.550 1.00 0.00 H new ATOM 0 HG13 VAL A 10 21.421 8.932 5.272 1.00 0.00 H new ATOM 0 HG21 VAL A 10 20.069 7.670 7.709 1.00 0.00 H new ATOM 0 HG22 VAL A 10 19.331 8.974 6.749 1.00 0.00 H new ATOM 0 HG23 VAL A 10 18.447 7.452 7.010 1.00 0.00 H new ATOM 147 N GLU A 11 18.003 9.730 4.325 1.00 0.00 N ATOM 148 CA GLU A 11 16.957 10.661 4.654 1.00 0.00 C ATOM 149 C GLU A 11 16.881 11.699 3.562 1.00 0.00 C ATOM 150 O GLU A 11 15.793 12.086 3.143 1.00 0.00 O ATOM 151 CB GLU A 11 17.253 11.320 5.978 1.00 0.00 C ATOM 152 CG GLU A 11 17.613 12.733 5.740 1.00 0.00 C ATOM 153 CD GLU A 11 17.836 13.537 7.005 1.00 0.00 C ATOM 154 OE1 GLU A 11 18.890 13.350 7.649 1.00 0.00 O ATOM 155 OE2 GLU A 11 16.958 14.353 7.353 1.00 0.00 O ATOM 0 H GLU A 11 18.742 10.121 3.742 1.00 0.00 H new ATOM 0 HA GLU A 11 16.004 10.139 4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.384 11.258 6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 11 18.069 10.803 6.482 1.00 0.00 H new ATOM 0 HG2 GLU A 11 18.519 12.769 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.822 13.205 5.157 1.00 0.00 H new ATOM 162 N LEU A 12 18.060 12.121 3.093 1.00 0.00 N ATOM 163 CA LEU A 12 18.187 13.087 2.034 1.00 0.00 C ATOM 164 C LEU A 12 17.067 14.117 2.044 1.00 0.00 C ATOM 165 O LEU A 12 17.269 15.282 2.386 1.00 0.00 O ATOM 166 CB LEU A 12 18.218 12.387 0.700 1.00 0.00 C ATOM 167 CG LEU A 12 18.287 10.876 0.670 1.00 0.00 C ATOM 168 CD1 LEU A 12 17.050 10.210 1.258 1.00 0.00 C ATOM 169 CD2 LEU A 12 18.423 10.505 -0.762 1.00 0.00 C ATOM 0 H LEU A 12 18.955 11.788 3.453 1.00 0.00 H new ATOM 0 HA LEU A 12 19.122 13.621 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.327 12.687 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.077 12.767 0.148 1.00 0.00 H new ATOM 0 HG LEU A 12 19.124 10.536 1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.161 9.127 1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.933 10.514 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.170 10.511 0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.478 9.420 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 12 17.559 10.872 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.331 10.950 -1.168 1.00 0.00 H new ATOM 181 N GLY A 13 15.886 13.663 1.658 1.00 0.00 N ATOM 182 CA GLY A 13 14.726 14.527 1.612 1.00 0.00 C ATOM 183 C GLY A 13 14.931 15.729 0.712 1.00 0.00 C ATOM 184 O GLY A 13 14.692 16.866 1.119 1.00 0.00 O ATOM 0 H GLY A 13 15.709 12.700 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.866 13.957 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.491 14.868 2.620 1.00 0.00 H new ATOM 188 N GLY A 14 15.379 15.478 -0.515 1.00 0.00 N ATOM 189 CA GLY A 14 15.614 16.559 -1.453 1.00 0.00 C ATOM 190 C GLY A 14 14.813 16.415 -2.735 1.00 0.00 C ATOM 191 O GLY A 14 14.472 17.411 -3.373 1.00 0.00 O ATOM 0 H GLY A 14 15.583 14.546 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.362 17.507 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 14 16.676 16.597 -1.697 1.00 0.00 H new ATOM 195 N GLY A 15 14.513 15.176 -3.117 1.00 0.00 N ATOM 196 CA GLY A 15 13.754 14.944 -4.332 1.00 0.00 C ATOM 197 C GLY A 15 13.258 13.514 -4.454 1.00 0.00 C ATOM 198 O GLY A 15 12.052 13.272 -4.421 1.00 0.00 O ATOM 0 H GLY A 15 14.781 14.333 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.901 15.623 -4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 15 14.376 15.182 -5.194 1.00 0.00 H new ATOM 202 N PRO A 16 14.169 12.537 -4.602 1.00 0.00 N ATOM 203 CA PRO A 16 13.798 11.126 -4.734 1.00 0.00 C ATOM 204 C PRO A 16 13.127 10.596 -3.501 1.00 0.00 C ATOM 205 O PRO A 16 12.017 10.063 -3.527 1.00 0.00 O ATOM 206 CB PRO A 16 15.131 10.404 -4.963 1.00 0.00 C ATOM 207 CG PRO A 16 16.114 11.471 -5.310 1.00 0.00 C ATOM 208 CD PRO A 16 15.626 12.731 -4.656 1.00 0.00 C ATOM 0 HA PRO A 16 13.082 10.979 -5.542 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.441 9.862 -4.070 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.047 9.673 -5.767 1.00 0.00 H new ATOM 0 HG2 PRO A 16 17.111 11.210 -4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 16 16.184 11.597 -6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 16 16.052 12.860 -3.661 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.894 13.615 -5.235 1.00 0.00 H new ATOM 216 N GLY A 17 13.827 10.782 -2.434 1.00 0.00 N ATOM 217 CA GLY A 17 13.357 10.366 -1.125 1.00 0.00 C ATOM 218 C GLY A 17 12.429 11.396 -0.511 1.00 0.00 C ATOM 219 O GLY A 17 12.028 11.279 0.647 1.00 0.00 O ATOM 0 H GLY A 17 14.745 11.226 -2.428 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.837 9.412 -1.211 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.210 10.205 -0.466 1.00 0.00 H new ATOM 223 N ALA A 18 12.104 12.416 -1.299 1.00 0.00 N ATOM 224 CA ALA A 18 11.243 13.495 -0.871 1.00 0.00 C ATOM 225 C ALA A 18 9.791 13.085 -0.781 1.00 0.00 C ATOM 226 O ALA A 18 8.931 13.824 -0.302 1.00 0.00 O ATOM 227 CB ALA A 18 11.402 14.649 -1.825 1.00 0.00 C ATOM 0 H ALA A 18 12.437 12.511 -2.258 1.00 0.00 H new ATOM 0 HA ALA A 18 11.543 13.786 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.757 15.470 -1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.440 14.982 -1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.124 14.331 -2.830 1.00 0.00 H new ATOM 233 N GLY A 19 9.556 11.908 -1.256 1.00 0.00 N ATOM 234 CA GLY A 19 8.222 11.336 -1.266 1.00 0.00 C ATOM 235 C GLY A 19 7.334 11.968 -2.319 1.00 0.00 C ATOM 236 O GLY A 19 6.464 12.779 -2.002 1.00 0.00 O ATOM 0 H GLY A 19 10.275 11.302 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.290 10.263 -1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.766 11.465 -0.284 1.00 0.00 H new ATOM 240 N SER A 20 7.561 11.604 -3.577 1.00 0.00 N ATOM 241 CA SER A 20 6.781 12.148 -4.683 1.00 0.00 C ATOM 242 C SER A 20 5.538 11.304 -4.952 1.00 0.00 C ATOM 243 O SER A 20 4.422 11.704 -4.619 1.00 0.00 O ATOM 244 CB SER A 20 7.641 12.230 -5.947 1.00 0.00 C ATOM 245 OG SER A 20 7.641 13.544 -6.479 1.00 0.00 O ATOM 0 H SER A 20 8.278 10.935 -3.856 1.00 0.00 H new ATOM 0 HA SER A 20 6.457 13.150 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.662 11.928 -5.716 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.263 11.532 -6.694 1.00 0.00 H new ATOM 0 HG SER A 20 8.198 13.571 -7.285 1.00 0.00 H new ATOM 251 N LEU A 21 5.736 10.139 -5.562 1.00 0.00 N ATOM 252 CA LEU A 21 4.626 9.247 -5.881 1.00 0.00 C ATOM 253 C LEU A 21 4.917 7.818 -5.446 1.00 0.00 C ATOM 254 O LEU A 21 5.071 6.936 -6.284 1.00 0.00 O ATOM 255 CB LEU A 21 4.330 9.289 -7.383 1.00 0.00 C ATOM 256 CG LEU A 21 3.309 10.344 -7.813 1.00 0.00 C ATOM 257 CD1 LEU A 21 4.003 11.659 -8.131 1.00 0.00 C ATOM 258 CD2 LEU A 21 2.512 9.855 -9.012 1.00 0.00 C ATOM 0 H LEU A 21 6.652 9.791 -5.845 1.00 0.00 H new ATOM 0 HA LEU A 21 3.751 9.594 -5.331 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.263 9.470 -7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.970 8.309 -7.694 1.00 0.00 H new ATOM 0 HG LEU A 21 2.618 10.513 -6.987 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.261 12.398 -8.435 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.529 12.016 -7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.717 11.507 -8.941 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.790 10.618 -9.305 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.189 9.658 -9.843 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.984 8.938 -8.749 1.00 0.00 H new ATOM 270 N GLN A 22 4.980 7.613 -4.126 1.00 0.00 N ATOM 271 CA GLN A 22 5.230 6.294 -3.524 1.00 0.00 C ATOM 272 C GLN A 22 6.573 5.632 -3.917 1.00 0.00 C ATOM 273 O GLN A 22 6.739 4.434 -3.686 1.00 0.00 O ATOM 274 CB GLN A 22 4.115 5.349 -3.931 1.00 0.00 C ATOM 275 CG GLN A 22 4.321 4.850 -5.336 1.00 0.00 C ATOM 276 CD GLN A 22 4.075 3.362 -5.485 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.966 2.546 -5.248 1.00 0.00 O ATOM 278 NE2 GLN A 22 2.859 2.999 -5.878 1.00 0.00 N ATOM 0 H GLN A 22 4.859 8.359 -3.440 1.00 0.00 H new ATOM 0 HA GLN A 22 5.273 6.472 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.079 4.505 -3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.155 5.860 -3.859 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.654 5.391 -6.008 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.340 5.076 -5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.150 3.708 -6.064 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.634 2.011 -5.994 1.00 0.00 H new ATOM 287 N PRO A 23 7.557 6.359 -4.477 1.00 0.00 N ATOM 288 CA PRO A 23 8.855 5.783 -4.837 1.00 0.00 C ATOM 289 C PRO A 23 9.398 5.000 -3.692 1.00 0.00 C ATOM 290 O PRO A 23 10.070 3.976 -3.813 1.00 0.00 O ATOM 291 CB PRO A 23 9.733 7.012 -5.075 1.00 0.00 C ATOM 292 CG PRO A 23 8.945 8.178 -4.607 1.00 0.00 C ATOM 293 CD PRO A 23 7.524 7.773 -4.758 1.00 0.00 C ATOM 0 HA PRO A 23 8.802 5.112 -5.695 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.672 6.932 -4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.986 7.111 -6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.178 8.420 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.166 9.066 -5.199 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.876 8.307 -4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.151 7.976 -5.762 1.00 0.00 H new ATOM 301 N LEU A 24 9.042 5.547 -2.594 1.00 0.00 N ATOM 302 CA LEU A 24 9.385 5.030 -1.281 1.00 0.00 C ATOM 303 C LEU A 24 8.215 4.246 -0.708 1.00 0.00 C ATOM 304 O LEU A 24 8.226 3.015 -0.688 1.00 0.00 O ATOM 305 CB LEU A 24 9.787 6.159 -0.321 1.00 0.00 C ATOM 306 CG LEU A 24 9.265 7.557 -0.673 1.00 0.00 C ATOM 307 CD1 LEU A 24 8.819 8.292 0.582 1.00 0.00 C ATOM 308 CD2 LEU A 24 10.337 8.353 -1.404 1.00 0.00 C ATOM 0 H LEU A 24 8.483 6.399 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 24 10.242 4.367 -1.394 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.435 5.902 0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.875 6.200 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 24 8.403 7.449 -1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.452 9.282 0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.022 7.730 1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.663 8.391 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.952 9.343 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 24 11.215 8.452 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.612 7.835 -2.323 1.00 0.00 H new ATOM 320 N ALA A 25 7.195 4.970 -0.255 1.00 0.00 N ATOM 321 CA ALA A 25 6.002 4.349 0.303 1.00 0.00 C ATOM 322 C ALA A 25 6.298 3.614 1.607 1.00 0.00 C ATOM 323 O ALA A 25 5.452 2.871 2.103 1.00 0.00 O ATOM 324 CB ALA A 25 5.399 3.387 -0.712 1.00 0.00 C ATOM 0 H ALA A 25 7.173 5.990 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 25 5.289 5.142 0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.507 2.925 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.131 3.933 -1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.127 2.613 -0.957 1.00 0.00 H new ATOM 330 N LEU A 26 7.501 3.805 2.157 1.00 0.00 N ATOM 331 CA LEU A 26 7.884 3.130 3.397 1.00 0.00 C ATOM 332 C LEU A 26 7.464 1.665 3.339 1.00 0.00 C ATOM 333 O LEU A 26 7.101 1.064 4.351 1.00 0.00 O ATOM 334 CB LEU A 26 7.236 3.815 4.602 1.00 0.00 C ATOM 335 CG LEU A 26 7.456 5.327 4.681 1.00 0.00 C ATOM 336 CD1 LEU A 26 6.408 6.063 3.862 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.426 5.792 6.130 1.00 0.00 C ATOM 0 H LEU A 26 8.219 4.415 1.767 1.00 0.00 H new ATOM 0 HA LEU A 26 8.967 3.188 3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.164 3.620 4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.624 3.358 5.513 1.00 0.00 H new ATOM 0 HG LEU A 26 8.437 5.555 4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.581 7.137 3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.475 5.750 2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.415 5.830 4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.584 6.870 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.458 5.551 6.570 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.214 5.289 6.690 1.00 0.00 H new ATOM 349 N GLU A 27 7.498 1.112 2.131 1.00 0.00 N ATOM 350 CA GLU A 27 7.103 -0.263 1.897 1.00 0.00 C ATOM 351 C GLU A 27 7.549 -0.718 0.509 1.00 0.00 C ATOM 352 O GLU A 27 8.683 -0.467 0.100 1.00 0.00 O ATOM 353 CB GLU A 27 5.593 -0.396 2.081 1.00 0.00 C ATOM 354 CG GLU A 27 5.140 -1.797 2.462 1.00 0.00 C ATOM 355 CD GLU A 27 4.752 -1.908 3.924 1.00 0.00 C ATOM 356 OE1 GLU A 27 4.081 -0.985 4.431 1.00 0.00 O ATOM 357 OE2 GLU A 27 5.119 -2.917 4.561 1.00 0.00 O ATOM 0 H GLU A 27 7.800 1.607 1.292 1.00 0.00 H new ATOM 0 HA GLU A 27 7.593 -0.914 2.621 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.268 0.303 2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.097 -0.103 1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.290 -2.081 1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.941 -2.505 2.248 1.00 0.00 H new ATOM 364 N GLY A 28 6.665 -1.394 -0.201 1.00 0.00 N ATOM 365 CA GLY A 28 6.994 -1.885 -1.524 1.00 0.00 C ATOM 366 C GLY A 28 7.980 -3.031 -1.459 1.00 0.00 C ATOM 367 O GLY A 28 8.818 -3.198 -2.345 1.00 0.00 O ATOM 0 H GLY A 28 5.720 -1.614 0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.085 -2.213 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.414 -1.075 -2.120 1.00 0.00 H new ATOM 371 N SER A 29 7.884 -3.814 -0.387 1.00 0.00 N ATOM 372 CA SER A 29 8.774 -4.949 -0.172 1.00 0.00 C ATOM 373 C SER A 29 10.157 -4.480 0.260 1.00 0.00 C ATOM 374 O SER A 29 11.123 -5.241 0.213 1.00 0.00 O ATOM 375 CB SER A 29 8.878 -5.810 -1.434 1.00 0.00 C ATOM 376 OG SER A 29 8.900 -7.190 -1.111 1.00 0.00 O ATOM 0 H SER A 29 7.193 -3.680 0.351 1.00 0.00 H new ATOM 0 HA SER A 29 8.349 -5.557 0.627 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.034 -5.601 -2.091 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.782 -5.548 -1.983 1.00 0.00 H new ATOM 0 HG SER A 29 8.965 -7.718 -1.934 1.00 0.00 H new ATOM 382 N LEU A 30 10.242 -3.205 0.641 1.00 0.00 N ATOM 383 CA LEU A 30 11.494 -2.574 1.049 1.00 0.00 C ATOM 384 C LEU A 30 12.189 -2.115 -0.196 1.00 0.00 C ATOM 385 O LEU A 30 13.396 -2.262 -0.385 1.00 0.00 O ATOM 386 CB LEU A 30 12.372 -3.508 1.884 1.00 0.00 C ATOM 387 CG LEU A 30 11.832 -3.762 3.287 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.678 -2.443 4.028 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.496 -4.483 3.214 1.00 0.00 C ATOM 0 H LEU A 30 9.438 -2.578 0.675 1.00 0.00 H new ATOM 0 HA LEU A 30 11.286 -1.725 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.471 -4.461 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.372 -3.081 1.961 1.00 0.00 H new ATOM 0 HG LEU A 30 12.537 -4.392 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.292 -2.631 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.648 -1.951 4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.984 -1.800 3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.122 -4.658 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.782 -3.871 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.625 -5.438 2.704 1.00 0.00 H new ATOM 401 N GLN A 31 11.350 -1.563 -1.046 1.00 0.00 N ATOM 402 CA GLN A 31 11.734 -1.047 -2.330 1.00 0.00 C ATOM 403 C GLN A 31 12.561 -2.061 -3.117 1.00 0.00 C ATOM 404 O GLN A 31 12.649 -3.225 -2.669 1.00 0.00 O ATOM 405 CB GLN A 31 12.495 0.272 -2.184 1.00 0.00 C ATOM 406 CG GLN A 31 11.657 1.495 -2.518 1.00 0.00 C ATOM 407 CD GLN A 31 11.060 1.428 -3.911 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.824 0.952 -4.001 1.00 0.00 O flip ATOM 409 NE2 GLN A 31 11.703 1.800 -4.893 1.00 0.00 N flip ATOM 410 OXT GLN A 31 13.112 -1.685 -4.172 1.00 0.00 O ATOM 0 H GLN A 31 10.354 -1.461 -0.851 1.00 0.00 H new ATOM 0 HA GLN A 31 10.820 -0.856 -2.892 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.861 0.360 -1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.369 0.252 -2.834 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.855 1.592 -1.787 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.275 2.389 -2.434 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.650 2.159 -4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.288 1.749 -5.823 1.00 0.00 H new TER 419 GLN A 31