USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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+ 154:sc= 0.0068 (180deg=0) USER MOD Single : A 2 SER OG : rot -150:sc= -0.256 USER MOD Single : A 5 GLN : amide:sc= -0.0966 X(o=-0.097,f=0) USER MOD Single : A 8 THR OG1 : rot 73:sc= -0.103 USER MOD Single : A 11 LYS NZ :NH3+ 143:sc= -1.18 (180deg=-3.8!) USER MOD Single : A 13 MET CE :methyl 171:sc= 0 (180deg=-0.183) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= -0.336 (180deg=-1.55!) USER MOD Single : A 22 SER OG : rot 30:sc= 1.06 USER MOD Single : A 23 SER OG : rot -41:sc= 0.4 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 17.139 -1.088 4.479 1.00 0.00 N ATOM 2 CA GLU A 1 15.817 -1.045 3.802 1.00 0.00 C ATOM 3 C GLU A 1 15.872 -0.201 2.533 1.00 0.00 C ATOM 4 O GLU A 1 16.914 0.360 2.193 1.00 0.00 O ATOM 5 CB GLU A 1 14.790 -0.470 4.778 1.00 0.00 C ATOM 6 CG GLU A 1 13.822 -1.511 5.315 1.00 0.00 C ATOM 7 CD GLU A 1 13.139 -2.298 4.213 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.227 -1.743 3.565 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.517 -3.469 3.997 1.00 0.00 O ATOM 0 H1 GLU A 1 17.003 -1.262 5.495 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.714 -1.852 4.070 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.627 -0.179 4.346 1.00 0.00 H new ATOM 0 HA GLU A 1 15.532 -2.055 3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 1 15.314 -0.006 5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 1 14.226 0.317 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.360 -2.199 5.968 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.066 -1.018 5.926 1.00 0.00 H new ATOM 18 N SER A 2 14.743 -0.114 1.836 1.00 0.00 N ATOM 19 CA SER A 2 14.662 0.663 0.604 1.00 0.00 C ATOM 20 C SER A 2 13.563 1.720 0.699 1.00 0.00 C ATOM 21 O SER A 2 12.521 1.489 1.312 1.00 0.00 O ATOM 22 CB SER A 2 14.401 -0.259 -0.591 1.00 0.00 C ATOM 23 OG SER A 2 13.969 -1.540 -0.165 1.00 0.00 O ATOM 0 H SER A 2 13.872 -0.572 2.103 1.00 0.00 H new ATOM 0 HA SER A 2 15.616 1.169 0.459 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.645 0.186 -1.239 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.311 -0.357 -1.183 1.00 0.00 H new ATOM 0 HG SER A 2 14.255 -2.215 -0.816 1.00 0.00 H new ATOM 29 N PRO A 3 13.782 2.900 0.092 1.00 0.00 N ATOM 30 CA PRO A 3 12.805 3.991 0.114 1.00 0.00 C ATOM 31 C PRO A 3 11.613 3.723 -0.799 1.00 0.00 C ATOM 32 O PRO A 3 10.463 3.934 -0.414 1.00 0.00 O ATOM 33 CB PRO A 3 13.606 5.190 -0.393 1.00 0.00 C ATOM 34 CG PRO A 3 14.659 4.599 -1.265 1.00 0.00 C ATOM 35 CD PRO A 3 15.000 3.262 -0.661 1.00 0.00 C ATOM 0 HA PRO A 3 12.375 4.134 1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.974 5.882 -0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.044 5.751 0.432 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.299 4.484 -2.287 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.537 5.243 -1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.232 2.523 -1.428 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.870 3.327 -0.008 1.00 0.00 H new ATOM 43 N GLU A 4 11.896 3.256 -2.011 1.00 0.00 N ATOM 44 CA GLU A 4 10.847 2.960 -2.980 1.00 0.00 C ATOM 45 C GLU A 4 9.932 1.851 -2.471 1.00 0.00 C ATOM 46 O GLU A 4 8.710 1.932 -2.603 1.00 0.00 O ATOM 47 CB GLU A 4 11.463 2.555 -4.320 1.00 0.00 C ATOM 48 CG GLU A 4 11.677 3.723 -5.269 1.00 0.00 C ATOM 49 CD GLU A 4 10.684 3.733 -6.416 1.00 0.00 C ATOM 50 OE1 GLU A 4 9.465 3.719 -6.145 1.00 0.00 O ATOM 51 OE2 GLU A 4 11.126 3.755 -7.584 1.00 0.00 O ATOM 0 H GLU A 4 12.842 3.075 -2.345 1.00 0.00 H new ATOM 0 HA GLU A 4 10.250 3.862 -3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.420 2.066 -4.138 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.816 1.821 -4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.594 4.657 -4.714 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.689 3.679 -5.670 1.00 0.00 H new ATOM 58 N GLN A 5 10.530 0.817 -1.887 1.00 0.00 N ATOM 59 CA GLN A 5 9.769 -0.310 -1.358 1.00 0.00 C ATOM 60 C GLN A 5 8.713 0.162 -0.363 1.00 0.00 C ATOM 61 O GLN A 5 7.618 -0.397 -0.293 1.00 0.00 O ATOM 62 CB GLN A 5 10.707 -1.314 -0.685 1.00 0.00 C ATOM 63 CG GLN A 5 11.205 -2.403 -1.622 1.00 0.00 C ATOM 64 CD GLN A 5 10.289 -3.611 -1.651 1.00 0.00 C ATOM 65 OE1 GLN A 5 9.416 -3.721 -2.512 1.00 0.00 O ATOM 66 NE2 GLN A 5 10.483 -4.525 -0.708 1.00 0.00 N ATOM 0 H GLN A 5 11.540 0.736 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 5 9.263 -0.796 -2.192 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.564 -0.780 -0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.188 -1.777 0.154 1.00 0.00 H new ATOM 0 HG2 GLN A 5 11.296 -1.997 -2.629 1.00 0.00 H new ATOM 0 HG3 GLN A 5 12.202 -2.715 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.219 -4.393 -0.014 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.896 -5.359 -0.678 1.00 0.00 H new ATOM 75 N ARG A 6 9.049 1.194 0.404 1.00 0.00 N ATOM 76 CA ARG A 6 8.129 1.741 1.394 1.00 0.00 C ATOM 77 C ARG A 6 6.843 2.228 0.734 1.00 0.00 C ATOM 78 O ARG A 6 5.744 1.847 1.136 1.00 0.00 O ATOM 79 CB ARG A 6 8.794 2.887 2.157 1.00 0.00 C ATOM 80 CG ARG A 6 8.926 2.628 3.649 1.00 0.00 C ATOM 81 CD ARG A 6 9.718 3.728 4.336 1.00 0.00 C ATOM 82 NE ARG A 6 11.152 3.612 4.080 1.00 0.00 N ATOM 83 CZ ARG A 6 12.072 4.385 4.651 1.00 0.00 C ATOM 84 NH1 ARG A 6 11.714 5.331 5.511 1.00 0.00 N ATOM 85 NH2 ARG A 6 13.355 4.212 4.362 1.00 0.00 N ATOM 0 H ARG A 6 9.951 1.668 0.359 1.00 0.00 H new ATOM 0 HA ARG A 6 7.874 0.947 2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.785 3.065 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.215 3.798 2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.935 2.558 4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.417 1.669 3.811 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.365 4.699 3.989 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.537 3.688 5.410 1.00 0.00 H new ATOM 0 HE ARG A 6 11.466 2.896 3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.729 5.468 5.737 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.424 5.920 5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.636 3.487 3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.061 4.804 4.800 1.00 0.00 H new ATOM 99 N ALA A 7 6.989 3.074 -0.282 1.00 0.00 N ATOM 100 CA ALA A 7 5.841 3.615 -0.998 1.00 0.00 C ATOM 101 C ALA A 7 5.050 2.508 -1.688 1.00 0.00 C ATOM 102 O ALA A 7 3.821 2.556 -1.747 1.00 0.00 O ATOM 103 CB ALA A 7 6.295 4.653 -2.012 1.00 0.00 C ATOM 0 H ALA A 7 7.892 3.399 -0.627 1.00 0.00 H new ATOM 0 HA ALA A 7 5.184 4.094 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.428 5.049 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.808 5.465 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.975 4.190 -2.727 1.00 0.00 H new ATOM 109 N THR A 8 5.760 1.513 -2.209 1.00 0.00 N ATOM 110 CA THR A 8 5.128 0.398 -2.891 1.00 0.00 C ATOM 111 C THR A 8 4.172 -0.342 -1.962 1.00 0.00 C ATOM 112 O THR A 8 2.962 -0.360 -2.187 1.00 0.00 O ATOM 113 CB THR A 8 6.194 -0.553 -3.413 1.00 0.00 C ATOM 114 OG1 THR A 8 7.397 0.140 -3.701 1.00 0.00 O ATOM 115 CG2 THR A 8 5.777 -1.293 -4.662 1.00 0.00 C ATOM 0 H THR A 8 6.778 1.459 -2.170 1.00 0.00 H new ATOM 0 HA THR A 8 4.549 0.788 -3.728 1.00 0.00 H new ATOM 0 HB THR A 8 6.344 -1.279 -2.614 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.836 0.396 -2.863 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.584 -1.954 -4.980 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.885 -1.884 -4.454 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.561 -0.576 -5.455 1.00 0.00 H new ATOM 123 N ARG A 9 4.722 -0.949 -0.915 1.00 0.00 N ATOM 124 CA ARG A 9 3.915 -1.687 0.050 1.00 0.00 C ATOM 125 C ARG A 9 2.887 -0.772 0.707 1.00 0.00 C ATOM 126 O ARG A 9 1.796 -1.208 1.073 1.00 0.00 O ATOM 127 CB ARG A 9 4.811 -2.319 1.117 1.00 0.00 C ATOM 128 CG ARG A 9 4.107 -3.375 1.954 1.00 0.00 C ATOM 129 CD ARG A 9 5.041 -4.521 2.313 1.00 0.00 C ATOM 130 NE ARG A 9 6.350 -4.046 2.761 1.00 0.00 N ATOM 131 CZ ARG A 9 7.428 -3.978 1.980 1.00 0.00 C ATOM 132 NH1 ARG A 9 7.366 -4.341 0.705 1.00 0.00 N ATOM 133 NH2 ARG A 9 8.576 -3.539 2.479 1.00 0.00 N ATOM 0 H ARG A 9 5.722 -0.944 -0.713 1.00 0.00 H new ATOM 0 HA ARG A 9 3.385 -2.477 -0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.677 -2.769 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.186 -1.536 1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.722 -2.920 2.866 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.249 -3.763 1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.587 -5.125 3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.169 -5.169 1.446 1.00 0.00 H new ATOM 0 HE ARG A 9 6.444 -3.748 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.486 -4.677 0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.198 -4.284 0.118 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.632 -3.255 3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.403 -3.485 1.885 1.00 0.00 H new ATOM 147 N LEU A 10 3.244 0.501 0.849 1.00 0.00 N ATOM 148 CA LEU A 10 2.354 1.482 1.457 1.00 0.00 C ATOM 149 C LEU A 10 1.171 1.779 0.543 1.00 0.00 C ATOM 150 O LEU A 10 0.018 1.759 0.976 1.00 0.00 O ATOM 151 CB LEU A 10 3.119 2.772 1.758 1.00 0.00 C ATOM 152 CG LEU A 10 3.905 2.768 3.070 1.00 0.00 C ATOM 153 CD1 LEU A 10 4.945 3.878 3.072 1.00 0.00 C ATOM 154 CD2 LEU A 10 2.963 2.914 4.255 1.00 0.00 C ATOM 0 H LEU A 10 4.144 0.877 0.551 1.00 0.00 H new ATOM 0 HA LEU A 10 1.973 1.067 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.811 2.966 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.410 3.600 1.779 1.00 0.00 H new ATOM 0 HG LEU A 10 4.423 1.813 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.495 3.860 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.638 3.729 2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.449 4.842 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.539 2.909 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.417 3.854 4.172 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.257 2.084 4.263 1.00 0.00 H new ATOM 166 N LYS A 11 1.465 2.054 -0.723 1.00 0.00 N ATOM 167 CA LYS A 11 0.428 2.355 -1.701 1.00 0.00 C ATOM 168 C LYS A 11 -0.468 1.143 -1.935 1.00 0.00 C ATOM 169 O LYS A 11 -1.693 1.250 -1.907 1.00 0.00 O ATOM 170 CB LYS A 11 1.058 2.800 -3.022 1.00 0.00 C ATOM 171 CG LYS A 11 0.182 3.746 -3.826 1.00 0.00 C ATOM 172 CD LYS A 11 -0.892 2.993 -4.595 1.00 0.00 C ATOM 173 CE LYS A 11 -1.867 3.945 -5.269 1.00 0.00 C ATOM 174 NZ LYS A 11 -3.123 4.102 -4.485 1.00 0.00 N ATOM 0 H LYS A 11 2.414 2.074 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.184 3.166 -1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.010 3.288 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.276 1.919 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.287 4.467 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.800 4.312 -4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.424 2.357 -5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.435 2.336 -3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.394 4.919 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.105 3.574 -6.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.452 5.087 -4.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.853 3.468 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.943 3.862 -3.489 1.00 0.00 H new ATOM 188 N ARG A 12 0.154 -0.009 -2.166 1.00 0.00 N ATOM 189 CA ARG A 12 -0.584 -1.245 -2.407 1.00 0.00 C ATOM 190 C ARG A 12 -1.516 -1.564 -1.241 1.00 0.00 C ATOM 191 O ARG A 12 -2.688 -1.884 -1.439 1.00 0.00 O ATOM 192 CB ARG A 12 0.388 -2.406 -2.628 1.00 0.00 C ATOM 193 CG ARG A 12 -0.097 -3.420 -3.651 1.00 0.00 C ATOM 194 CD ARG A 12 0.136 -4.847 -3.178 1.00 0.00 C ATOM 195 NE ARG A 12 0.187 -5.792 -4.291 1.00 0.00 N ATOM 196 CZ ARG A 12 1.255 -5.968 -5.066 1.00 0.00 C ATOM 197 NH1 ARG A 12 2.361 -5.266 -4.853 1.00 0.00 N ATOM 198 NH2 ARG A 12 1.217 -6.848 -6.057 1.00 0.00 N ATOM 0 H ARG A 12 1.168 -0.113 -2.191 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.189 -1.107 -3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.349 -2.007 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.557 -2.913 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.160 -3.268 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.421 -3.260 -4.597 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.070 -4.895 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.661 -5.136 -2.493 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.645 -6.350 -4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.396 -4.587 -4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.176 -5.405 -5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.370 -7.390 -6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.035 -6.983 -6.651 1.00 0.00 H new ATOM 212 N MET A 13 -0.985 -1.476 -0.026 1.00 0.00 N ATOM 213 CA MET A 13 -1.768 -1.757 1.171 1.00 0.00 C ATOM 214 C MET A 13 -2.887 -0.736 1.346 1.00 0.00 C ATOM 215 O MET A 13 -4.010 -1.088 1.706 1.00 0.00 O ATOM 216 CB MET A 13 -0.865 -1.758 2.406 1.00 0.00 C ATOM 217 CG MET A 13 -1.509 -2.390 3.629 1.00 0.00 C ATOM 218 SD MET A 13 -0.299 -3.113 4.754 1.00 0.00 S ATOM 219 CE MET A 13 0.761 -1.703 5.064 1.00 0.00 C ATOM 0 H MET A 13 -0.016 -1.213 0.155 1.00 0.00 H new ATOM 0 HA MET A 13 -2.218 -2.743 1.056 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.055 -2.293 2.173 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.585 -0.731 2.642 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.089 -1.635 4.161 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.209 -3.162 3.309 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.462 -1.944 5.863 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.314 -1.457 4.158 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.153 -0.849 5.360 1.00 0.00 H new ATOM 229 N SER A 14 -2.573 0.531 1.093 1.00 0.00 N ATOM 230 CA SER A 14 -3.552 1.602 1.227 1.00 0.00 C ATOM 231 C SER A 14 -4.626 1.502 0.152 1.00 0.00 C ATOM 232 O SER A 14 -5.820 1.479 0.453 1.00 0.00 O ATOM 233 CB SER A 14 -2.863 2.965 1.153 1.00 0.00 C ATOM 234 OG SER A 14 -2.437 3.393 2.436 1.00 0.00 O ATOM 0 H SER A 14 -1.648 0.840 0.794 1.00 0.00 H new ATOM 0 HA SER A 14 -4.032 1.498 2.200 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.005 2.906 0.483 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.548 3.700 0.730 1.00 0.00 H new ATOM 0 HG SER A 14 -1.998 4.266 2.361 1.00 0.00 H new ATOM 240 N GLU A 15 -4.198 1.441 -1.104 1.00 0.00 N ATOM 241 CA GLU A 15 -5.125 1.340 -2.223 1.00 0.00 C ATOM 242 C GLU A 15 -6.080 0.168 -2.023 1.00 0.00 C ATOM 243 O GLU A 15 -7.272 0.265 -2.316 1.00 0.00 O ATOM 244 CB GLU A 15 -4.353 1.183 -3.535 1.00 0.00 C ATOM 245 CG GLU A 15 -3.682 -0.172 -3.696 1.00 0.00 C ATOM 246 CD GLU A 15 -3.046 -0.349 -5.060 1.00 0.00 C ATOM 247 OE1 GLU A 15 -2.771 0.673 -5.724 1.00 0.00 O ATOM 248 OE2 GLU A 15 -2.823 -1.509 -5.466 1.00 0.00 O ATOM 0 H GLU A 15 -3.214 1.460 -1.372 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.713 2.256 -2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.037 1.340 -4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.594 1.963 -3.594 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.920 -0.290 -2.926 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.419 -0.959 -3.538 1.00 0.00 H new ATOM 255 N TYR A 16 -5.546 -0.936 -1.509 1.00 0.00 N ATOM 256 CA TYR A 16 -6.347 -2.123 -1.255 1.00 0.00 C ATOM 257 C TYR A 16 -7.351 -1.856 -0.141 1.00 0.00 C ATOM 258 O TYR A 16 -8.553 -2.047 -0.315 1.00 0.00 O ATOM 259 CB TYR A 16 -5.446 -3.299 -0.872 1.00 0.00 C ATOM 260 CG TYR A 16 -6.106 -4.649 -1.043 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.713 -4.999 -2.243 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.122 -5.572 -0.005 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.317 -6.232 -2.403 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.723 -6.806 -0.158 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.320 -7.131 -1.358 1.00 0.00 C ATOM 266 OH TYR A 16 -7.920 -8.359 -1.513 1.00 0.00 O ATOM 0 H TYR A 16 -4.561 -1.031 -1.261 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.890 -2.375 -2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.542 -3.266 -1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.136 -3.185 0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.713 -4.297 -3.063 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.657 -5.321 0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.784 -6.490 -3.342 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.725 -7.513 0.658 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.833 -8.873 -0.683 1.00 0.00 H new ATOM 276 N ALA A 17 -6.844 -1.404 1.003 1.00 0.00 N ATOM 277 CA ALA A 17 -7.690 -1.100 2.151 1.00 0.00 C ATOM 278 C ALA A 17 -8.788 -0.112 1.777 1.00 0.00 C ATOM 279 O ALA A 17 -9.967 -0.355 2.031 1.00 0.00 O ATOM 280 CB ALA A 17 -6.846 -0.547 3.291 1.00 0.00 C ATOM 0 H ALA A 17 -5.849 -1.240 1.159 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.166 -2.024 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.488 -0.323 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.100 -1.286 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.346 0.365 2.964 1.00 0.00 H new ATOM 286 N ALA A 18 -8.393 1.000 1.167 1.00 0.00 N ATOM 287 CA ALA A 18 -9.344 2.025 0.752 1.00 0.00 C ATOM 288 C ALA A 18 -10.431 1.434 -0.137 1.00 0.00 C ATOM 289 O ALA A 18 -11.607 1.417 0.227 1.00 0.00 O ATOM 290 CB ALA A 18 -8.621 3.144 0.019 1.00 0.00 C ATOM 0 H ALA A 18 -7.420 1.215 0.949 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.818 2.431 1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.341 3.904 -0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.879 3.592 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.124 2.740 -0.863 1.00 0.00 H new ATOM 296 N LYS A 19 -10.026 0.953 -1.307 1.00 0.00 N ATOM 297 CA LYS A 19 -10.958 0.358 -2.262 1.00 0.00 C ATOM 298 C LYS A 19 -11.892 -0.640 -1.580 1.00 0.00 C ATOM 299 O LYS A 19 -13.112 -0.561 -1.727 1.00 0.00 O ATOM 300 CB LYS A 19 -10.190 -0.335 -3.389 1.00 0.00 C ATOM 301 CG LYS A 19 -10.924 -0.325 -4.721 1.00 0.00 C ATOM 302 CD LYS A 19 -11.080 -1.729 -5.285 1.00 0.00 C ATOM 303 CE LYS A 19 -12.412 -2.344 -4.889 1.00 0.00 C ATOM 304 NZ LYS A 19 -13.556 -1.445 -5.209 1.00 0.00 N ATOM 0 H LYS A 19 -9.055 0.963 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.565 1.161 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.223 0.153 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.991 -1.367 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.907 0.127 -4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.379 0.295 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.002 -1.696 -6.372 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.266 -2.359 -4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.541 -3.294 -5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.408 -2.561 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.395 -2.017 -5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.759 -0.837 -4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.313 -0.853 -6.029 1.00 0.00 H new ATOM 318 N ARG A 20 -11.313 -1.579 -0.838 1.00 0.00 N ATOM 319 CA ARG A 20 -12.100 -2.590 -0.139 1.00 0.00 C ATOM 320 C ARG A 20 -13.015 -1.949 0.897 1.00 0.00 C ATOM 321 O ARG A 20 -14.227 -2.165 0.889 1.00 0.00 O ATOM 322 CB ARG A 20 -11.183 -3.614 0.528 1.00 0.00 C ATOM 323 CG ARG A 20 -11.152 -4.957 -0.184 1.00 0.00 C ATOM 324 CD ARG A 20 -11.596 -6.088 0.731 1.00 0.00 C ATOM 325 NE ARG A 20 -12.355 -7.108 0.011 1.00 0.00 N ATOM 326 CZ ARG A 20 -12.537 -8.350 0.455 1.00 0.00 C ATOM 327 NH1 ARG A 20 -12.018 -8.730 1.616 1.00 0.00 N ATOM 328 NH2 ARG A 20 -13.240 -9.214 -0.265 1.00 0.00 N ATOM 0 H ARG A 20 -10.305 -1.661 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.721 -3.101 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.171 -3.211 0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.509 -3.765 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.801 -4.920 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.142 -5.155 -0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.721 -6.546 1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.207 -5.683 1.538 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.770 -6.853 -0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.476 -8.069 2.173 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.161 -9.683 1.951 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.641 -8.927 -1.158 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.380 -10.166 0.074 1.00 0.00 H new ATOM 342 N LEU A 21 -12.427 -1.160 1.788 1.00 0.00 N ATOM 343 CA LEU A 21 -13.187 -0.484 2.833 1.00 0.00 C ATOM 344 C LEU A 21 -14.321 0.344 2.236 1.00 0.00 C ATOM 345 O LEU A 21 -15.481 -0.070 2.252 1.00 0.00 O ATOM 346 CB LEU A 21 -12.265 0.412 3.662 1.00 0.00 C ATOM 347 CG LEU A 21 -11.519 -0.295 4.794 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.276 0.488 5.184 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.433 -0.484 5.995 1.00 0.00 C ATOM 0 H LEU A 21 -11.425 -0.972 1.808 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.623 -1.245 3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.533 0.869 2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.858 1.221 4.088 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.207 -1.278 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.758 -0.030 5.991 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.614 0.572 4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.564 1.485 5.519 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.887 -0.989 6.792 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.775 0.489 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.293 -1.088 5.706 1.00 0.00 H new ATOM 361 N SER A 22 -13.977 1.513 1.709 1.00 0.00 N ATOM 362 CA SER A 22 -14.964 2.399 1.105 1.00 0.00 C ATOM 363 C SER A 22 -15.596 1.752 -0.123 1.00 0.00 C ATOM 364 O SER A 22 -14.977 0.922 -0.787 1.00 0.00 O ATOM 365 CB SER A 22 -14.315 3.730 0.717 1.00 0.00 C ATOM 366 OG SER A 22 -12.948 3.554 0.389 1.00 0.00 O ATOM 0 H SER A 22 -13.022 1.869 1.688 1.00 0.00 H new ATOM 0 HA SER A 22 -15.747 2.585 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.843 4.162 -0.133 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.406 4.437 1.542 1.00 0.00 H new ATOM 0 HG SER A 22 -12.812 2.654 0.026 1.00 0.00 H new ATOM 372 N SER A 23 -16.834 2.137 -0.418 1.00 0.00 N ATOM 373 CA SER A 23 -17.549 1.593 -1.566 1.00 0.00 C ATOM 374 C SER A 23 -16.814 1.910 -2.865 1.00 0.00 C ATOM 375 O SER A 23 -15.701 2.470 -2.792 1.00 0.00 O ATOM 376 CB SER A 23 -18.971 2.156 -1.621 1.00 0.00 C ATOM 377 OG SER A 23 -19.781 1.409 -2.511 1.00 0.00 O ATOM 378 OXT SER A 23 -17.358 1.593 -3.944 1.00 0.00 O ATOM 0 H SER A 23 -17.362 2.823 0.122 1.00 0.00 H new ATOM 0 HA SER A 23 -17.598 0.510 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 23 -19.411 2.140 -0.624 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.941 3.198 -1.939 1.00 0.00 H new ATOM 0 HG SER A 23 -19.264 1.183 -3.312 1.00 0.00 H new TER 384 SER A 23