USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ -167:sc=-0.00322 (180deg=-0.149) USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= -2.66! (180deg=-4.78!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -38:sc= -1.83 USER MOD Single : A 15 GLN : amide:sc= -0.0378 K(o=-0.038,f=-2!) USER MOD Single : A 17 SER OG : rot -93:sc= 1.05 USER MOD Single : A 19 THR OG1 : rot -71:sc= 0.987 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 97:sc= 0.801 USER MOD Single : A 40 LYS NZ :NH3+ -155:sc= -0.809 (180deg=-1.87!) USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= -0.298 (180deg=-0.461) USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= -1.09 (180deg=-1.81!) USER MOD Single : A 46 THR OG1 : rot -59:sc= 0.995 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.616 -8.939 29.478 1.00 0.00 N ATOM 2 CA ALA A 1 17.392 -10.190 29.723 1.00 0.00 C ATOM 3 C ALA A 1 17.594 -10.949 28.417 1.00 0.00 C ATOM 4 O ALA A 1 18.654 -11.531 28.183 1.00 0.00 O ATOM 5 CB ALA A 1 16.670 -11.092 30.729 1.00 0.00 C ATOM 0 H1 ALA A 1 16.672 -8.326 30.316 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.013 -8.439 28.657 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.622 -9.179 29.290 1.00 0.00 H new ATOM 0 HA ALA A 1 18.362 -9.909 30.134 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.255 -11.997 30.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.552 -10.562 31.674 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.688 -11.360 30.339 1.00 0.00 H new ATOM 13 N GLU A 2 16.571 -10.939 27.567 1.00 0.00 N ATOM 14 CA GLU A 2 16.633 -11.626 26.283 1.00 0.00 C ATOM 15 C GLU A 2 15.281 -11.555 25.579 1.00 0.00 C ATOM 16 O GLU A 2 14.779 -12.558 25.068 1.00 0.00 O ATOM 17 CB GLU A 2 17.050 -13.080 26.492 1.00 0.00 C ATOM 18 CG GLU A 2 18.427 -13.350 25.894 1.00 0.00 C ATOM 19 CD GLU A 2 18.961 -14.690 26.384 1.00 0.00 C ATOM 20 OE1 GLU A 2 18.414 -15.223 27.373 1.00 0.00 O ATOM 21 OE2 GLU A 2 19.925 -15.205 25.779 1.00 0.00 O ATOM 0 H GLU A 2 15.688 -10.461 27.746 1.00 0.00 H new ATOM 0 HA GLU A 2 17.375 -11.135 25.653 1.00 0.00 H new ATOM 0 HB2 GLU A 2 17.062 -13.308 27.558 1.00 0.00 H new ATOM 0 HB3 GLU A 2 16.315 -13.741 26.033 1.00 0.00 H new ATOM 0 HG2 GLU A 2 18.365 -13.351 24.806 1.00 0.00 H new ATOM 0 HG3 GLU A 2 19.115 -12.552 26.173 1.00 0.00 H new ATOM 28 N GLY A 3 14.698 -10.362 25.553 1.00 0.00 N ATOM 29 CA GLY A 3 13.407 -10.152 24.910 1.00 0.00 C ATOM 30 C GLY A 3 12.923 -8.724 25.131 1.00 0.00 C ATOM 31 O GLY A 3 12.652 -8.318 26.260 1.00 0.00 O ATOM 0 H GLY A 3 15.101 -9.523 25.971 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.490 -10.352 23.842 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.677 -10.855 25.310 1.00 0.00 H new ATOM 35 N ASP A 4 12.821 -7.964 24.044 1.00 0.00 N ATOM 36 CA ASP A 4 12.374 -6.575 24.121 1.00 0.00 C ATOM 37 C ASP A 4 11.273 -6.311 23.105 1.00 0.00 C ATOM 38 O ASP A 4 10.120 -6.076 23.469 1.00 0.00 O ATOM 39 CB ASP A 4 13.550 -5.637 23.867 1.00 0.00 C ATOM 40 CG ASP A 4 13.425 -4.388 24.730 1.00 0.00 C ATOM 41 OD1 ASP A 4 12.383 -3.706 24.641 1.00 0.00 O ATOM 42 OD2 ASP A 4 14.369 -4.096 25.493 1.00 0.00 O ATOM 0 H ASP A 4 13.041 -8.285 23.101 1.00 0.00 H new ATOM 0 HA ASP A 4 11.977 -6.392 25.119 1.00 0.00 H new ATOM 0 HB2 ASP A 4 14.487 -6.148 24.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 13.581 -5.358 22.814 1.00 0.00 H new ATOM 47 N ASP A 5 11.637 -6.348 21.832 1.00 0.00 N ATOM 48 CA ASP A 5 10.689 -6.111 20.752 1.00 0.00 C ATOM 49 C ASP A 5 11.320 -6.463 19.407 1.00 0.00 C ATOM 50 O ASP A 5 12.294 -5.837 18.992 1.00 0.00 O ATOM 51 CB ASP A 5 10.256 -4.647 20.756 1.00 0.00 C ATOM 52 CG ASP A 5 8.892 -4.498 20.094 1.00 0.00 C ATOM 53 OD1 ASP A 5 8.316 -5.524 19.674 1.00 0.00 O ATOM 54 OD2 ASP A 5 8.401 -3.353 19.998 1.00 0.00 O ATOM 0 H ASP A 5 12.589 -6.541 21.520 1.00 0.00 H new ATOM 0 HA ASP A 5 9.815 -6.744 20.905 1.00 0.00 H new ATOM 0 HB2 ASP A 5 10.213 -4.276 21.780 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.992 -4.041 20.228 1.00 0.00 H new ATOM 59 N PRO A 6 10.774 -7.473 18.704 1.00 0.00 N ATOM 60 CA PRO A 6 11.291 -7.903 17.403 1.00 0.00 C ATOM 61 C PRO A 6 10.695 -7.100 16.248 1.00 0.00 C ATOM 62 O PRO A 6 10.841 -7.472 15.083 1.00 0.00 O ATOM 63 CB PRO A 6 10.868 -9.363 17.320 1.00 0.00 C ATOM 64 CG PRO A 6 9.670 -9.498 18.212 1.00 0.00 C ATOM 65 CD PRO A 6 9.617 -8.281 19.111 1.00 0.00 C ATOM 0 HA PRO A 6 12.368 -7.755 17.321 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.624 -9.641 16.295 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.673 -10.022 17.646 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.759 -9.573 17.618 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.739 -10.409 18.807 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.684 -7.732 18.982 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.679 -8.561 20.163 1.00 0.00 H new ATOM 73 N ALA A 7 10.022 -6.000 16.576 1.00 0.00 N ATOM 74 CA ALA A 7 9.402 -5.149 15.565 1.00 0.00 C ATOM 75 C ALA A 7 10.378 -4.076 15.090 1.00 0.00 C ATOM 76 O ALA A 7 10.217 -3.517 14.005 1.00 0.00 O ATOM 77 CB ALA A 7 8.152 -4.489 16.139 1.00 0.00 C ATOM 0 H ALA A 7 9.892 -5.677 17.535 1.00 0.00 H new ATOM 0 HA ALA A 7 9.127 -5.770 14.713 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.694 -3.855 15.380 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.443 -5.258 16.446 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.425 -3.882 17.002 1.00 0.00 H new ATOM 83 N LYS A 8 11.389 -3.792 15.906 1.00 0.00 N ATOM 84 CA LYS A 8 12.387 -2.787 15.573 1.00 0.00 C ATOM 85 C LYS A 8 13.295 -3.292 14.460 1.00 0.00 C ATOM 86 O LYS A 8 13.807 -2.510 13.658 1.00 0.00 O ATOM 87 CB LYS A 8 13.222 -2.461 16.809 1.00 0.00 C ATOM 88 CG LYS A 8 12.368 -2.273 18.070 1.00 0.00 C ATOM 89 CD LYS A 8 12.089 -0.787 18.349 1.00 0.00 C ATOM 90 CE LYS A 8 11.644 -0.020 17.096 1.00 0.00 C ATOM 91 NZ LYS A 8 10.453 -0.659 16.464 1.00 0.00 N ATOM 0 H LYS A 8 11.537 -4.248 16.806 1.00 0.00 H new ATOM 0 HA LYS A 8 11.878 -1.886 15.231 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.941 -3.263 16.978 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.796 -1.553 16.625 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.424 -2.805 17.953 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.879 -2.715 18.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.316 -0.704 19.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.989 -0.323 18.753 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.408 1.010 17.362 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.464 0.016 16.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.586 -0.698 15.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.339 -1.624 16.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.603 -0.101 16.682 1.00 0.00 H new ATOM 105 N ALA A 9 13.493 -4.604 14.418 1.00 0.00 N ATOM 106 CA ALA A 9 14.345 -5.230 13.406 1.00 0.00 C ATOM 107 C ALA A 9 14.049 -4.667 12.018 1.00 0.00 C ATOM 108 O ALA A 9 14.921 -4.649 11.150 1.00 0.00 O ATOM 109 CB ALA A 9 14.128 -6.740 13.411 1.00 0.00 C ATOM 0 H ALA A 9 13.074 -5.261 15.076 1.00 0.00 H new ATOM 0 HA ALA A 9 15.385 -5.011 13.649 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.764 -7.202 12.656 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.381 -7.141 14.393 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.084 -6.958 13.188 1.00 0.00 H new ATOM 115 N ALA A 10 12.817 -4.209 11.815 1.00 0.00 N ATOM 116 CA ALA A 10 12.409 -3.645 10.531 1.00 0.00 C ATOM 117 C ALA A 10 12.668 -2.144 10.505 1.00 0.00 C ATOM 118 O ALA A 10 13.274 -1.627 9.566 1.00 0.00 O ATOM 119 CB ALA A 10 10.927 -3.921 10.287 1.00 0.00 C ATOM 0 H ALA A 10 12.083 -4.217 12.523 1.00 0.00 H new ATOM 0 HA ALA A 10 12.995 -4.115 9.741 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.631 -3.497 9.327 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.754 -4.997 10.277 1.00 0.00 H new ATOM 0 HB3 ALA A 10 10.336 -3.466 11.082 1.00 0.00 H new ATOM 125 N PHE A 11 12.206 -1.446 11.537 1.00 0.00 N ATOM 126 CA PHE A 11 12.391 -0.002 11.624 1.00 0.00 C ATOM 127 C PHE A 11 13.862 0.355 11.461 1.00 0.00 C ATOM 128 O PHE A 11 14.200 1.388 10.884 1.00 0.00 O ATOM 129 CB PHE A 11 11.874 0.514 12.963 1.00 0.00 C ATOM 130 CG PHE A 11 11.515 1.987 12.919 1.00 0.00 C ATOM 131 CD1 PHE A 11 12.489 2.957 13.146 1.00 0.00 C ATOM 132 CD2 PHE A 11 10.209 2.379 12.644 1.00 0.00 C ATOM 133 CE1 PHE A 11 12.155 4.300 13.100 1.00 0.00 C ATOM 134 CE2 PHE A 11 9.882 3.724 12.600 1.00 0.00 C ATOM 135 CZ PHE A 11 10.854 4.682 12.827 1.00 0.00 C ATOM 0 H PHE A 11 11.702 -1.856 12.323 1.00 0.00 H new ATOM 0 HA PHE A 11 11.826 0.470 10.820 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.996 -0.062 13.256 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.632 0.351 13.729 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.506 2.661 13.358 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.449 1.633 12.465 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.911 5.050 13.278 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.867 4.025 12.388 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.596 5.730 12.791 1.00 0.00 H new ATOM 145 N ASN A 12 14.734 -0.507 11.972 1.00 0.00 N ATOM 146 CA ASN A 12 16.172 -0.282 11.881 1.00 0.00 C ATOM 147 C ASN A 12 16.655 -0.516 10.456 1.00 0.00 C ATOM 148 O ASN A 12 17.594 0.132 9.993 1.00 0.00 O ATOM 149 CB ASN A 12 16.906 -1.218 12.837 1.00 0.00 C ATOM 150 CG ASN A 12 18.394 -0.890 12.854 1.00 0.00 C ATOM 151 OD1 ASN A 12 18.805 0.147 13.375 1.00 0.00 O ATOM 152 ND2 ASN A 12 19.202 -1.775 12.282 1.00 0.00 N ATOM 0 H ASN A 12 14.471 -1.367 12.453 1.00 0.00 H new ATOM 0 HA ASN A 12 16.383 0.751 12.158 1.00 0.00 H new ATOM 0 HB2 ASN A 12 16.493 -1.121 13.841 1.00 0.00 H new ATOM 0 HB3 ASN A 12 16.758 -2.253 12.530 1.00 0.00 H new ATOM 0 HD21 ASN A 12 20.208 -1.609 12.262 1.00 0.00 H new ATOM 0 HD22 ASN A 12 18.816 -2.621 11.862 1.00 0.00 H new ATOM 159 N SER A 13 16.009 -1.449 9.768 1.00 0.00 N ATOM 160 CA SER A 13 16.363 -1.785 8.395 1.00 0.00 C ATOM 161 C SER A 13 16.285 -0.565 7.490 1.00 0.00 C ATOM 162 O SER A 13 16.894 -0.539 6.421 1.00 0.00 O ATOM 163 CB SER A 13 15.411 -2.850 7.873 1.00 0.00 C ATOM 164 OG SER A 13 14.960 -3.680 8.931 1.00 0.00 O ATOM 0 H SER A 13 15.230 -1.991 10.143 1.00 0.00 H new ATOM 0 HA SER A 13 17.388 -2.155 8.391 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.558 -2.376 7.387 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.913 -3.455 7.118 1.00 0.00 H new ATOM 0 HG SER A 13 15.696 -3.838 9.559 1.00 0.00 H new ATOM 170 N LEU A 14 15.522 0.439 7.906 1.00 0.00 N ATOM 171 CA LEU A 14 15.363 1.645 7.102 1.00 0.00 C ATOM 172 C LEU A 14 16.483 2.636 7.384 1.00 0.00 C ATOM 173 O LEU A 14 17.038 3.240 6.466 1.00 0.00 O ATOM 174 CB LEU A 14 14.021 2.327 7.380 1.00 0.00 C ATOM 175 CG LEU A 14 12.924 1.326 7.768 1.00 0.00 C ATOM 176 CD1 LEU A 14 11.599 2.049 8.035 1.00 0.00 C ATOM 177 CD2 LEU A 14 12.741 0.264 6.679 1.00 0.00 C ATOM 0 H LEU A 14 15.008 0.443 8.787 1.00 0.00 H new ATOM 0 HA LEU A 14 15.399 1.338 6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 14.146 3.054 8.182 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.707 2.880 6.495 1.00 0.00 H new ATOM 0 HG LEU A 14 13.237 0.826 8.685 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.836 1.321 8.308 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.730 2.760 8.851 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.287 2.581 7.136 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.958 -0.433 6.978 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.459 0.747 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.676 -0.279 6.539 1.00 0.00 H new ATOM 189 N GLN A 15 16.797 2.813 8.662 1.00 0.00 N ATOM 190 CA GLN A 15 17.835 3.748 9.077 1.00 0.00 C ATOM 191 C GLN A 15 19.206 3.266 8.624 1.00 0.00 C ATOM 192 O GLN A 15 20.063 4.068 8.250 1.00 0.00 O ATOM 193 CB GLN A 15 17.800 3.902 10.592 1.00 0.00 C ATOM 194 CG GLN A 15 18.889 4.849 11.080 1.00 0.00 C ATOM 195 CD GLN A 15 18.485 6.295 10.826 1.00 0.00 C ATOM 196 OE1 GLN A 15 17.354 6.573 10.428 1.00 0.00 O ATOM 197 NE2 GLN A 15 19.411 7.218 11.057 1.00 0.00 N ATOM 0 H GLN A 15 16.345 2.319 9.431 1.00 0.00 H new ATOM 0 HA GLN A 15 17.648 4.716 8.612 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.824 4.279 10.898 1.00 0.00 H new ATOM 0 HB3 GLN A 15 17.927 2.926 11.061 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.064 4.695 12.145 1.00 0.00 H new ATOM 0 HG3 GLN A 15 19.826 4.631 10.568 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.336 6.941 11.387 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.198 8.204 10.905 1.00 0.00 H new ATOM 206 N ALA A 16 19.408 1.954 8.654 1.00 0.00 N ATOM 207 CA ALA A 16 20.680 1.368 8.238 1.00 0.00 C ATOM 208 C ALA A 16 21.031 1.800 6.819 1.00 0.00 C ATOM 209 O ALA A 16 22.196 1.770 6.420 1.00 0.00 O ATOM 210 CB ALA A 16 20.610 -0.155 8.316 1.00 0.00 C ATOM 0 H ALA A 16 18.710 1.276 8.961 1.00 0.00 H new ATOM 0 HA ALA A 16 21.459 1.723 8.913 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.564 -0.580 8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 16 20.397 -0.457 9.341 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.819 -0.517 7.659 1.00 0.00 H new ATOM 216 N SER A 17 20.019 2.203 6.064 1.00 0.00 N ATOM 217 CA SER A 17 20.210 2.648 4.686 1.00 0.00 C ATOM 218 C SER A 17 21.049 3.922 4.635 1.00 0.00 C ATOM 219 O SER A 17 21.547 4.303 3.576 1.00 0.00 O ATOM 220 CB SER A 17 18.854 2.897 4.032 1.00 0.00 C ATOM 221 OG SER A 17 18.400 4.211 4.324 1.00 0.00 O ATOM 0 H SER A 17 19.051 2.232 6.383 1.00 0.00 H new ATOM 0 HA SER A 17 20.740 1.866 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 18.933 2.764 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 17 18.130 2.166 4.391 1.00 0.00 H new ATOM 0 HG SER A 17 17.829 4.190 5.120 1.00 0.00 H new ATOM 227 N ALA A 18 21.202 4.585 5.781 1.00 0.00 N ATOM 228 CA ALA A 18 21.979 5.818 5.856 1.00 0.00 C ATOM 229 C ALA A 18 23.450 5.564 5.533 1.00 0.00 C ATOM 230 O ALA A 18 24.209 6.504 5.296 1.00 0.00 O ATOM 231 CB ALA A 18 21.852 6.424 7.250 1.00 0.00 C ATOM 0 H ALA A 18 20.798 4.288 6.669 1.00 0.00 H new ATOM 0 HA ALA A 18 21.584 6.515 5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 18 22.434 7.344 7.301 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.805 6.645 7.457 1.00 0.00 H new ATOM 0 HB3 ALA A 18 22.227 5.717 7.990 1.00 0.00 H new ATOM 237 N THR A 19 23.855 4.296 5.522 1.00 0.00 N ATOM 238 CA THR A 19 25.240 3.940 5.225 1.00 0.00 C ATOM 239 C THR A 19 25.398 3.604 3.748 1.00 0.00 C ATOM 240 O THR A 19 26.149 2.700 3.383 1.00 0.00 O ATOM 241 CB THR A 19 25.674 2.746 6.078 1.00 0.00 C ATOM 242 OG1 THR A 19 24.928 1.596 5.709 1.00 0.00 O ATOM 243 CG2 THR A 19 25.485 3.032 7.571 1.00 0.00 C ATOM 0 H THR A 19 23.246 3.501 5.715 1.00 0.00 H new ATOM 0 HA THR A 19 25.873 4.795 5.461 1.00 0.00 H new ATOM 0 HB THR A 19 26.734 2.568 5.899 1.00 0.00 H new ATOM 0 HG1 THR A 19 24.000 1.698 6.009 1.00 0.00 H new ATOM 0 HG21 THR A 19 25.802 2.165 8.151 1.00 0.00 H new ATOM 0 HG22 THR A 19 26.085 3.897 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 19 24.434 3.238 7.772 1.00 0.00 H new ATOM 251 N GLU A 20 24.690 4.342 2.899 1.00 0.00 N ATOM 252 CA GLU A 20 24.755 4.130 1.457 1.00 0.00 C ATOM 253 C GLU A 20 25.955 4.862 0.860 1.00 0.00 C ATOM 254 O GLU A 20 26.217 4.763 -0.340 1.00 0.00 O ATOM 255 CB GLU A 20 23.463 4.641 0.808 1.00 0.00 C ATOM 256 CG GLU A 20 22.715 3.557 0.025 1.00 0.00 C ATOM 257 CD GLU A 20 21.444 4.136 -0.581 1.00 0.00 C ATOM 258 OE1 GLU A 20 21.550 5.043 -1.433 1.00 0.00 O ATOM 259 OE2 GLU A 20 20.343 3.683 -0.202 1.00 0.00 O ATOM 0 H GLU A 20 24.063 5.094 3.185 1.00 0.00 H new ATOM 0 HA GLU A 20 24.868 3.063 1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 20 22.807 5.039 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 20 23.702 5.466 0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.355 3.159 -0.763 1.00 0.00 H new ATOM 0 HG3 GLU A 20 22.467 2.726 0.685 1.00 0.00 H new ATOM 266 N TYR A 21 26.674 5.605 1.694 1.00 0.00 N ATOM 267 CA TYR A 21 27.837 6.363 1.243 1.00 0.00 C ATOM 268 C TYR A 21 29.137 5.735 1.735 1.00 0.00 C ATOM 269 O TYR A 21 30.210 6.029 1.209 1.00 0.00 O ATOM 270 CB TYR A 21 27.736 7.793 1.753 1.00 0.00 C ATOM 271 CG TYR A 21 26.716 8.606 0.988 1.00 0.00 C ATOM 272 CD1 TYR A 21 25.385 8.566 1.369 1.00 0.00 C ATOM 273 CD2 TYR A 21 27.099 9.384 -0.097 1.00 0.00 C ATOM 274 CE1 TYR A 21 24.441 9.299 0.671 1.00 0.00 C ATOM 275 CE2 TYR A 21 26.150 10.117 -0.792 1.00 0.00 C ATOM 276 CZ TYR A 21 24.827 10.070 -0.404 1.00 0.00 C ATOM 277 OH TYR A 21 23.886 10.797 -1.097 1.00 0.00 O ATOM 0 H TYR A 21 26.472 5.699 2.689 1.00 0.00 H new ATOM 0 HA TYR A 21 27.849 6.353 0.153 1.00 0.00 H new ATOM 0 HB2 TYR A 21 27.469 7.781 2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.711 8.273 1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.083 7.962 2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 21 28.135 9.418 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 21 23.403 9.267 0.968 1.00 0.00 H new ATOM 0 HE2 TYR A 21 26.446 10.724 -1.635 1.00 0.00 H new ATOM 0 HH TYR A 21 24.322 11.287 -1.825 1.00 0.00 H new ATOM 287 N ILE A 22 29.045 4.883 2.750 1.00 0.00 N ATOM 288 CA ILE A 22 30.231 4.238 3.309 1.00 0.00 C ATOM 289 C ILE A 22 30.548 2.926 2.578 1.00 0.00 C ATOM 290 O ILE A 22 31.583 2.310 2.834 1.00 0.00 O ATOM 291 CB ILE A 22 30.016 3.978 4.811 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.887 5.312 5.595 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.138 3.102 5.393 1.00 0.00 C ATOM 294 CD1 ILE A 22 31.245 5.949 5.922 1.00 0.00 C ATOM 0 H ILE A 22 28.168 4.623 3.201 1.00 0.00 H new ATOM 0 HA ILE A 22 31.083 4.904 3.175 1.00 0.00 H new ATOM 0 HB ILE A 22 29.079 3.432 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.294 6.015 5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.344 5.131 6.523 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.957 2.937 6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.157 2.143 4.875 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.097 3.604 5.262 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.089 6.878 6.470 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.832 5.262 6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.780 6.160 4.996 1.00 0.00 H new ATOM 306 N GLY A 23 29.669 2.501 1.673 1.00 0.00 N ATOM 307 CA GLY A 23 29.882 1.264 0.924 1.00 0.00 C ATOM 308 C GLY A 23 30.952 1.453 -0.145 1.00 0.00 C ATOM 309 O GLY A 23 31.797 0.580 -0.350 1.00 0.00 O ATOM 0 H GLY A 23 28.806 2.992 1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.180 0.468 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.948 0.951 0.458 1.00 0.00 H new ATOM 313 N TYR A 24 30.913 2.593 -0.826 1.00 0.00 N ATOM 314 CA TYR A 24 31.881 2.892 -1.876 1.00 0.00 C ATOM 315 C TYR A 24 33.253 3.160 -1.274 1.00 0.00 C ATOM 316 O TYR A 24 34.279 2.876 -1.893 1.00 0.00 O ATOM 317 CB TYR A 24 31.420 4.102 -2.680 1.00 0.00 C ATOM 318 CG TYR A 24 30.015 3.938 -3.226 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.788 3.097 -4.305 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.948 4.620 -2.651 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.507 2.939 -4.806 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.670 4.457 -3.158 1.00 0.00 C ATOM 323 CZ TYR A 24 27.456 3.620 -4.232 1.00 0.00 C ATOM 324 OH TYR A 24 26.184 3.460 -4.732 1.00 0.00 O ATOM 0 H TYR A 24 30.221 3.326 -0.670 1.00 0.00 H new ATOM 0 HA TYR A 24 31.954 2.030 -2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.459 4.990 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.110 4.269 -3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.612 2.564 -4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.116 5.276 -1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 24 28.332 2.283 -5.646 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.841 4.986 -2.712 1.00 0.00 H new ATOM 0 HH TYR A 24 25.558 4.008 -4.215 1.00 0.00 H new ATOM 334 N ALA A 25 33.267 3.707 -0.063 1.00 0.00 N ATOM 335 CA ALA A 25 34.517 4.013 0.625 1.00 0.00 C ATOM 336 C ALA A 25 35.330 2.742 0.841 1.00 0.00 C ATOM 337 O ALA A 25 36.551 2.793 0.985 1.00 0.00 O ATOM 338 CB ALA A 25 34.225 4.676 1.968 1.00 0.00 C ATOM 0 H ALA A 25 32.427 3.948 0.463 1.00 0.00 H new ATOM 0 HA ALA A 25 35.096 4.698 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.164 4.901 2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.670 5.600 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.632 4.001 2.586 1.00 0.00 H new ATOM 344 N TRP A 26 34.646 1.603 0.862 1.00 0.00 N ATOM 345 CA TRP A 26 35.309 0.318 1.063 1.00 0.00 C ATOM 346 C TRP A 26 36.303 0.055 -0.060 1.00 0.00 C ATOM 347 O TRP A 26 37.378 -0.500 0.168 1.00 0.00 O ATOM 348 CB TRP A 26 34.277 -0.808 1.122 1.00 0.00 C ATOM 349 CG TRP A 26 34.235 -1.471 2.462 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.244 -1.357 3.395 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.228 -2.354 3.027 1.00 0.00 C ATOM 352 NE1 TRP A 26 33.578 -2.107 4.486 1.00 0.00 N ATOM 353 CE2 TRP A 26 34.775 -2.729 4.298 1.00 0.00 C ATOM 354 CE3 TRP A 26 36.451 -2.859 2.581 1.00 0.00 C ATOM 355 CZ2 TRP A 26 35.500 -3.579 5.116 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.182 -3.713 3.396 1.00 0.00 C ATOM 357 CH2 TRP A 26 36.711 -4.069 4.654 1.00 0.00 C ATOM 0 H TRP A 26 33.635 1.543 0.743 1.00 0.00 H new ATOM 0 HA TRP A 26 35.848 0.351 2.010 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.291 -0.407 0.887 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.509 -1.551 0.359 1.00 0.00 H new ATOM 0 HD1 TRP A 26 32.344 -0.770 3.287 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.008 -2.190 5.328 1.00 0.00 H new ATOM 0 HE3 TRP A 26 36.827 -2.586 1.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.130 -3.854 6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.127 -4.105 3.049 1.00 0.00 H new ATOM 0 HH2 TRP A 26 37.293 -4.733 5.276 1.00 0.00 H new ATOM 368 N ALA A 27 35.940 0.458 -1.272 1.00 0.00 N ATOM 369 CA ALA A 27 36.804 0.268 -2.431 1.00 0.00 C ATOM 370 C ALA A 27 38.040 1.151 -2.318 1.00 0.00 C ATOM 371 O ALA A 27 39.168 0.684 -2.472 1.00 0.00 O ATOM 372 CB ALA A 27 36.043 0.602 -3.709 1.00 0.00 C ATOM 0 H ALA A 27 35.053 0.918 -1.478 1.00 0.00 H new ATOM 0 HA ALA A 27 37.119 -0.775 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.696 0.457 -4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 27 35.176 -0.052 -3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.712 1.640 -3.675 1.00 0.00 H new ATOM 378 N MET A 28 37.817 2.433 -2.044 1.00 0.00 N ATOM 379 CA MET A 28 38.911 3.388 -1.908 1.00 0.00 C ATOM 380 C MET A 28 39.865 2.936 -0.810 1.00 0.00 C ATOM 381 O MET A 28 41.085 2.999 -0.966 1.00 0.00 O ATOM 382 CB MET A 28 38.357 4.783 -1.576 1.00 0.00 C ATOM 383 CG MET A 28 38.436 5.758 -2.767 1.00 0.00 C ATOM 384 SD MET A 28 37.989 4.997 -4.340 1.00 0.00 S ATOM 385 CE MET A 28 38.037 6.426 -5.431 1.00 0.00 C ATOM 0 H MET A 28 36.889 2.834 -1.912 1.00 0.00 H new ATOM 0 HA MET A 28 39.453 3.437 -2.852 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.319 4.690 -1.257 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.912 5.198 -0.735 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.775 6.604 -2.580 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.449 6.154 -2.837 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.782 6.118 -6.445 1.00 0.00 H new ATOM 0 HE2 MET A 28 37.319 7.171 -5.087 1.00 0.00 H new ATOM 0 HE3 MET A 28 39.038 6.856 -5.423 1.00 0.00 H new ATOM 395 N VAL A 29 39.300 2.478 0.302 1.00 0.00 N ATOM 396 CA VAL A 29 40.087 2.010 1.431 1.00 0.00 C ATOM 397 C VAL A 29 41.106 0.971 0.971 1.00 0.00 C ATOM 398 O VAL A 29 42.177 0.836 1.564 1.00 0.00 O ATOM 399 CB VAL A 29 39.145 1.427 2.484 1.00 0.00 C ATOM 400 CG1 VAL A 29 39.920 0.703 3.580 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.281 2.531 3.088 1.00 0.00 C ATOM 0 H VAL A 29 38.291 2.422 0.443 1.00 0.00 H new ATOM 0 HA VAL A 29 40.638 2.842 1.869 1.00 0.00 H new ATOM 0 HB VAL A 29 38.500 0.699 1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.222 0.300 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.496 -0.112 3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 29 40.597 1.403 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.614 2.103 3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.921 3.278 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.690 3.001 2.302 1.00 0.00 H new ATOM 411 N VAL A 30 40.770 0.243 -0.088 1.00 0.00 N ATOM 412 CA VAL A 30 41.648 -0.776 -0.630 1.00 0.00 C ATOM 413 C VAL A 30 42.744 -0.134 -1.473 1.00 0.00 C ATOM 414 O VAL A 30 43.884 -0.600 -1.487 1.00 0.00 O ATOM 415 CB VAL A 30 40.826 -1.746 -1.472 1.00 0.00 C ATOM 416 CG1 VAL A 30 41.727 -2.762 -2.154 1.00 0.00 C ATOM 417 CG2 VAL A 30 39.784 -2.452 -0.608 1.00 0.00 C ATOM 0 H VAL A 30 39.887 0.345 -0.589 1.00 0.00 H new ATOM 0 HA VAL A 30 42.123 -1.320 0.186 1.00 0.00 H new ATOM 0 HB VAL A 30 40.308 -1.176 -2.243 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.120 -3.444 -2.749 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.433 -2.244 -2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.274 -3.327 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.206 -3.141 -1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.285 -3.008 0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.116 -1.712 -0.166 1.00 0.00 H new ATOM 427 N VAL A 31 42.392 0.939 -2.177 1.00 0.00 N ATOM 428 CA VAL A 31 43.339 1.648 -3.022 1.00 0.00 C ATOM 429 C VAL A 31 44.356 2.395 -2.168 1.00 0.00 C ATOM 430 O VAL A 31 45.475 2.660 -2.605 1.00 0.00 O ATOM 431 CB VAL A 31 42.579 2.616 -3.927 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.540 3.492 -4.715 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.664 1.847 -4.879 1.00 0.00 C ATOM 0 H VAL A 31 41.452 1.335 -2.176 1.00 0.00 H new ATOM 0 HA VAL A 31 43.881 0.932 -3.640 1.00 0.00 H new ATOM 0 HB VAL A 31 41.968 3.261 -3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.974 4.172 -5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.156 4.069 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.180 2.864 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.129 2.550 -5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.262 1.178 -5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.947 1.263 -4.302 1.00 0.00 H new ATOM 443 N ILE A 32 43.959 2.726 -0.949 1.00 0.00 N ATOM 444 CA ILE A 32 44.832 3.437 -0.021 1.00 0.00 C ATOM 445 C ILE A 32 45.823 2.469 0.620 1.00 0.00 C ATOM 446 O ILE A 32 46.882 2.877 1.095 1.00 0.00 O ATOM 447 CB ILE A 32 43.998 4.122 1.059 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.042 5.134 0.431 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.895 4.808 2.085 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.229 5.863 1.498 1.00 0.00 C ATOM 0 H ILE A 32 43.034 2.513 -0.576 1.00 0.00 H new ATOM 0 HA ILE A 32 45.389 4.194 -0.573 1.00 0.00 H new ATOM 0 HB ILE A 32 43.413 3.359 1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.608 5.857 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.368 4.623 -0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.278 5.289 2.844 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.540 4.067 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.509 5.559 1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.558 6.576 1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.644 5.140 2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.903 6.394 2.170 1.00 0.00 H new ATOM 462 N VAL A 33 45.473 1.186 0.629 1.00 0.00 N ATOM 463 CA VAL A 33 46.321 0.161 1.204 1.00 0.00 C ATOM 464 C VAL A 33 47.350 -0.300 0.170 1.00 0.00 C ATOM 465 O VAL A 33 48.489 -0.618 0.514 1.00 0.00 O ATOM 466 CB VAL A 33 45.433 -0.999 1.672 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.216 -2.298 1.799 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.765 -0.652 2.999 1.00 0.00 C ATOM 0 H VAL A 33 44.598 0.835 0.239 1.00 0.00 H new ATOM 0 HA VAL A 33 46.870 0.552 2.061 1.00 0.00 H new ATOM 0 HB VAL A 33 44.666 -1.151 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.550 -3.093 2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.641 -2.563 0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.019 -2.169 2.525 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.138 -1.484 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.529 -0.463 3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.150 0.239 2.875 1.00 0.00 H new ATOM 478 N GLY A 34 46.941 -0.335 -1.094 1.00 0.00 N ATOM 479 CA GLY A 34 47.827 -0.761 -2.173 1.00 0.00 C ATOM 480 C GLY A 34 48.948 0.246 -2.384 1.00 0.00 C ATOM 481 O GLY A 34 50.126 -0.103 -2.318 1.00 0.00 O ATOM 0 H GLY A 34 46.003 -0.074 -1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.250 -1.738 -1.938 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.256 -0.874 -3.095 1.00 0.00 H new ATOM 485 N ALA A 35 48.581 1.503 -2.629 1.00 0.00 N ATOM 486 CA ALA A 35 49.569 2.561 -2.838 1.00 0.00 C ATOM 487 C ALA A 35 50.618 2.517 -1.731 1.00 0.00 C ATOM 488 O ALA A 35 51.772 2.889 -1.935 1.00 0.00 O ATOM 489 CB ALA A 35 48.882 3.923 -2.851 1.00 0.00 C ATOM 0 H ALA A 35 47.611 1.813 -2.688 1.00 0.00 H new ATOM 0 HA ALA A 35 50.059 2.404 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.626 4.704 -3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.149 3.953 -3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.379 4.086 -1.898 1.00 0.00 H new ATOM 495 N THR A 36 50.199 2.048 -0.561 1.00 0.00 N ATOM 496 CA THR A 36 51.080 1.933 0.593 1.00 0.00 C ATOM 497 C THR A 36 52.050 0.768 0.399 1.00 0.00 C ATOM 498 O THR A 36 53.257 0.917 0.586 1.00 0.00 O ATOM 499 CB THR A 36 50.228 1.730 1.852 1.00 0.00 C ATOM 500 OG1 THR A 36 49.559 2.939 2.177 1.00 0.00 O ATOM 501 CG2 THR A 36 51.069 1.270 3.038 1.00 0.00 C ATOM 0 H THR A 36 49.243 1.738 -0.387 1.00 0.00 H new ATOM 0 HA THR A 36 51.668 2.844 0.703 1.00 0.00 H new ATOM 0 HB THR A 36 49.499 0.948 1.639 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.646 2.913 1.822 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.428 1.138 3.909 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.552 0.323 2.796 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.829 2.020 3.257 1.00 0.00 H new ATOM 509 N ILE A 37 51.513 -0.389 0.025 1.00 0.00 N ATOM 510 CA ILE A 37 52.331 -1.578 -0.192 1.00 0.00 C ATOM 511 C ILE A 37 53.284 -1.361 -1.362 1.00 0.00 C ATOM 512 O ILE A 37 54.354 -1.966 -1.424 1.00 0.00 O ATOM 513 CB ILE A 37 51.432 -2.784 -0.461 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.535 -3.050 0.739 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.261 -4.022 -0.785 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.551 -4.182 0.455 1.00 0.00 C ATOM 0 H ILE A 37 50.515 -0.529 -0.134 1.00 0.00 H new ATOM 0 HA ILE A 37 52.922 -1.767 0.704 1.00 0.00 H new ATOM 0 HB ILE A 37 50.808 -2.557 -1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.147 -3.306 1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.986 -2.143 0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.597 -4.866 -0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.866 -3.833 -1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.913 -4.254 0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.924 -4.348 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.923 -3.914 -0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.102 -5.094 0.225 1.00 0.00 H new ATOM 528 N GLY A 38 52.889 -0.493 -2.288 1.00 0.00 N ATOM 529 CA GLY A 38 53.707 -0.192 -3.458 1.00 0.00 C ATOM 530 C GLY A 38 54.994 0.497 -3.049 1.00 0.00 C ATOM 531 O GLY A 38 56.090 0.055 -3.395 1.00 0.00 O ATOM 0 H GLY A 38 52.006 0.015 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.936 -1.113 -3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.149 0.446 -4.144 1.00 0.00 H new ATOM 535 N ILE A 39 54.848 1.589 -2.319 1.00 0.00 N ATOM 536 CA ILE A 39 55.987 2.364 -1.861 1.00 0.00 C ATOM 537 C ILE A 39 56.783 1.587 -0.819 1.00 0.00 C ATOM 538 O ILE A 39 58.010 1.515 -0.892 1.00 0.00 O ATOM 539 CB ILE A 39 55.497 3.684 -1.281 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.724 4.483 -2.328 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.668 4.497 -0.769 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.402 4.998 -1.768 1.00 0.00 C ATOM 0 H ILE A 39 53.944 1.961 -2.029 1.00 0.00 H new ATOM 0 HA ILE A 39 56.646 2.563 -2.706 1.00 0.00 H new ATOM 0 HB ILE A 39 54.826 3.464 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.330 5.323 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.533 3.856 -3.199 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.305 5.438 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.188 3.937 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.355 4.702 -1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.876 5.563 -2.538 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.787 4.155 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.597 5.645 -0.913 1.00 0.00 H new ATOM 554 N LYS A 40 56.085 1.006 0.150 1.00 0.00 N ATOM 555 CA LYS A 40 56.732 0.238 1.199 1.00 0.00 C ATOM 556 C LYS A 40 57.647 -0.821 0.595 1.00 0.00 C ATOM 557 O LYS A 40 58.768 -1.026 1.061 1.00 0.00 O ATOM 558 CB LYS A 40 55.669 -0.424 2.066 1.00 0.00 C ATOM 559 CG LYS A 40 56.175 -0.644 3.481 1.00 0.00 C ATOM 560 CD LYS A 40 55.475 0.303 4.452 1.00 0.00 C ATOM 561 CE LYS A 40 56.190 1.656 4.551 1.00 0.00 C ATOM 562 NZ LYS A 40 57.672 1.496 4.544 1.00 0.00 N ATOM 0 H LYS A 40 55.069 1.054 0.228 1.00 0.00 H new ATOM 0 HA LYS A 40 57.337 0.907 1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.775 0.199 2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.381 -1.379 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.998 -1.677 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.252 -0.481 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.446 0.460 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.431 -0.157 5.439 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.888 2.289 3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.883 2.164 5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.111 2.310 5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.929 0.622 5.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.011 1.444 3.562 1.00 0.00 H new ATOM 576 N LEU A 41 57.157 -1.494 -0.440 1.00 0.00 N ATOM 577 CA LEU A 41 57.921 -2.541 -1.114 1.00 0.00 C ATOM 578 C LEU A 41 59.212 -1.980 -1.704 1.00 0.00 C ATOM 579 O LEU A 41 60.211 -2.691 -1.819 1.00 0.00 O ATOM 580 CB LEU A 41 57.073 -3.163 -2.223 1.00 0.00 C ATOM 581 CG LEU A 41 56.215 -4.317 -1.696 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.379 -4.915 -2.825 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.077 -5.401 -1.041 1.00 0.00 C ATOM 0 H LEU A 41 56.230 -1.333 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 41 58.182 -3.304 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.429 -2.400 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.723 -3.526 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 41 55.547 -3.915 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.774 -5.734 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.726 -4.147 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.039 -5.291 -3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.437 -6.205 -0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.779 -5.799 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.629 -4.971 -0.205 1.00 0.00 H new ATOM 595 N PHE A 42 59.186 -0.707 -2.088 1.00 0.00 N ATOM 596 CA PHE A 42 60.354 -0.058 -2.681 1.00 0.00 C ATOM 597 C PHE A 42 61.443 0.175 -1.639 1.00 0.00 C ATOM 598 O PHE A 42 62.592 -0.220 -1.833 1.00 0.00 O ATOM 599 CB PHE A 42 59.944 1.271 -3.308 1.00 0.00 C ATOM 600 CG PHE A 42 60.898 1.733 -4.383 1.00 0.00 C ATOM 601 CD1 PHE A 42 60.796 1.221 -5.667 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.873 2.670 -4.088 1.00 0.00 C ATOM 603 CE1 PHE A 42 61.670 1.646 -6.653 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.747 3.096 -5.076 1.00 0.00 C ATOM 605 CZ PHE A 42 62.645 2.583 -6.358 1.00 0.00 C ATOM 0 H PHE A 42 58.369 -0.103 -2.000 1.00 0.00 H new ATOM 0 HA PHE A 42 60.756 -0.717 -3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.945 1.173 -3.733 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.886 2.032 -2.529 1.00 0.00 H new ATOM 0 HD1 PHE A 42 60.035 0.491 -5.898 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.953 3.069 -3.088 1.00 0.00 H new ATOM 0 HE1 PHE A 42 61.591 1.246 -7.653 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.507 3.828 -4.846 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.326 2.914 -7.128 1.00 0.00 H new ATOM 615 N LYS A 43 61.079 0.830 -0.540 1.00 0.00 N ATOM 616 CA LYS A 43 62.022 1.137 0.529 1.00 0.00 C ATOM 617 C LYS A 43 62.704 -0.117 1.067 1.00 0.00 C ATOM 618 O LYS A 43 63.743 -0.030 1.722 1.00 0.00 O ATOM 619 CB LYS A 43 61.280 1.851 1.639 1.00 0.00 C ATOM 620 CG LYS A 43 60.879 3.243 1.167 1.00 0.00 C ATOM 621 CD LYS A 43 61.707 4.346 1.856 1.00 0.00 C ATOM 622 CE LYS A 43 61.423 5.743 1.286 1.00 0.00 C ATOM 623 NZ LYS A 43 60.776 5.679 -0.058 1.00 0.00 N ATOM 0 H LYS A 43 60.130 1.160 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 43 62.808 1.776 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.395 1.283 1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.911 1.923 2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 43 61.011 3.312 0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.820 3.404 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.491 4.343 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.768 4.121 1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 43 60.778 6.290 1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.356 6.301 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.741 6.632 -0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.327 5.052 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.809 5.308 0.039 1.00 0.00 H new ATOM 637 N LYS A 44 62.116 -1.280 0.804 1.00 0.00 N ATOM 638 CA LYS A 44 62.676 -2.543 1.281 1.00 0.00 C ATOM 639 C LYS A 44 63.636 -3.137 0.254 1.00 0.00 C ATOM 640 O LYS A 44 64.797 -3.406 0.561 1.00 0.00 O ATOM 641 CB LYS A 44 61.544 -3.529 1.570 1.00 0.00 C ATOM 642 CG LYS A 44 61.665 -4.178 2.953 1.00 0.00 C ATOM 643 CD LYS A 44 62.997 -4.972 3.087 1.00 0.00 C ATOM 644 CE LYS A 44 64.165 -4.089 3.572 1.00 0.00 C ATOM 645 NZ LYS A 44 63.705 -3.082 4.574 1.00 0.00 N ATOM 0 H LYS A 44 61.255 -1.376 0.265 1.00 0.00 H new ATOM 0 HA LYS A 44 63.235 -2.351 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.588 -3.010 1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.542 -4.307 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.618 -3.409 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.821 -4.848 3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 44 62.856 -5.797 3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.253 -5.410 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 44 64.939 -4.717 4.013 1.00 0.00 H new ATOM 0 HE3 LYS A 44 64.615 -3.578 2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 64.522 -2.730 5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 63.246 -2.289 4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 63.026 -3.525 5.226 1.00 0.00 H new ATOM 659 N PHE A 45 63.146 -3.350 -0.964 1.00 0.00 N ATOM 660 CA PHE A 45 63.956 -3.921 -2.028 1.00 0.00 C ATOM 661 C PHE A 45 65.129 -3.012 -2.370 1.00 0.00 C ATOM 662 O PHE A 45 66.223 -3.485 -2.681 1.00 0.00 O ATOM 663 CB PHE A 45 63.092 -4.124 -3.265 1.00 0.00 C ATOM 664 CG PHE A 45 62.409 -5.481 -3.292 1.00 0.00 C ATOM 665 CD1 PHE A 45 63.114 -6.612 -3.698 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.075 -5.607 -2.910 1.00 0.00 C ATOM 667 CE1 PHE A 45 62.490 -7.848 -3.721 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.459 -6.847 -2.937 1.00 0.00 C ATOM 669 CZ PHE A 45 61.165 -7.964 -3.343 1.00 0.00 C ATOM 0 H PHE A 45 62.187 -3.134 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 45 64.352 -4.878 -1.687 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.335 -3.341 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 45 63.711 -4.016 -4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.149 -6.525 -3.995 1.00 0.00 H new ATOM 0 HD2 PHE A 45 60.521 -4.736 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 45 63.039 -8.723 -4.035 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.425 -6.942 -2.640 1.00 0.00 H new ATOM 0 HZ PHE A 45 60.681 -8.929 -3.365 1.00 0.00 H new ATOM 679 N THR A 46 64.896 -1.707 -2.323 1.00 0.00 N ATOM 680 CA THR A 46 65.926 -0.735 -2.640 1.00 0.00 C ATOM 681 C THR A 46 66.769 -0.398 -1.411 1.00 0.00 C ATOM 682 O THR A 46 67.554 0.549 -1.434 1.00 0.00 O ATOM 683 CB THR A 46 65.267 0.523 -3.187 1.00 0.00 C ATOM 684 OG1 THR A 46 64.540 1.178 -2.159 1.00 0.00 O ATOM 685 CG2 THR A 46 64.340 0.185 -4.353 1.00 0.00 C ATOM 0 H THR A 46 63.997 -1.299 -2.067 1.00 0.00 H new ATOM 0 HA THR A 46 66.593 -1.161 -3.389 1.00 0.00 H new ATOM 0 HB THR A 46 66.048 1.190 -3.552 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.854 0.573 -1.807 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.880 1.099 -4.729 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.915 -0.286 -5.150 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.563 -0.500 -4.013 1.00 0.00 H new ATOM 693 N SER A 47 66.609 -1.172 -0.338 1.00 0.00 N ATOM 694 CA SER A 47 67.366 -0.937 0.888 1.00 0.00 C ATOM 695 C SER A 47 67.404 -2.195 1.752 1.00 0.00 C ATOM 696 O SER A 47 67.295 -2.122 2.976 1.00 0.00 O ATOM 697 CB SER A 47 66.743 0.214 1.670 1.00 0.00 C ATOM 698 OG SER A 47 67.602 1.345 1.654 1.00 0.00 O ATOM 0 H SER A 47 65.966 -1.962 -0.294 1.00 0.00 H new ATOM 0 HA SER A 47 68.389 -0.676 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.778 0.476 1.237 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.557 -0.095 2.699 1.00 0.00 H new ATOM 0 HG SER A 47 67.189 2.077 2.158 1.00 0.00 H new ATOM 704 N LYS A 48 67.563 -3.352 1.112 1.00 0.00 N ATOM 705 CA LYS A 48 67.619 -4.620 1.827 1.00 0.00 C ATOM 706 C LYS A 48 68.635 -4.543 2.960 1.00 0.00 C ATOM 707 O LYS A 48 68.314 -4.822 4.116 1.00 0.00 O ATOM 708 CB LYS A 48 68.005 -5.751 0.867 1.00 0.00 C ATOM 709 CG LYS A 48 66.784 -6.481 0.296 1.00 0.00 C ATOM 710 CD LYS A 48 67.216 -7.526 -0.729 1.00 0.00 C ATOM 711 CE LYS A 48 66.018 -8.168 -1.438 1.00 0.00 C ATOM 712 NZ LYS A 48 66.346 -9.547 -1.901 1.00 0.00 N ATOM 0 H LYS A 48 67.655 -3.435 0.100 1.00 0.00 H new ATOM 0 HA LYS A 48 66.634 -4.825 2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.595 -5.341 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 48 68.640 -6.466 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.230 -6.962 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.109 -5.763 -0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 48 67.867 -7.060 -1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 48 67.800 -8.300 -0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 48 65.165 -8.202 -0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 48 65.724 -7.555 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 65.519 -9.959 -2.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 67.145 -9.509 -2.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 66.603 -10.136 -1.083 1.00 0.00 H new ATOM 726 N ALA A 49 69.860 -4.162 2.620 1.00 0.00 N ATOM 727 CA ALA A 49 70.930 -4.045 3.605 1.00 0.00 C ATOM 728 C ALA A 49 71.072 -5.344 4.386 1.00 0.00 C ATOM 729 O ALA A 49 70.466 -5.513 5.444 1.00 0.00 O ATOM 730 CB ALA A 49 70.637 -2.892 4.558 1.00 0.00 C ATOM 0 H ALA A 49 70.139 -3.928 1.667 1.00 0.00 H new ATOM 0 HA ALA A 49 71.866 -3.846 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.441 -2.812 5.290 1.00 0.00 H new ATOM 0 HB2 ALA A 49 70.566 -1.962 3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 49 69.694 -3.076 5.073 1.00 0.00 H new ATOM 736 N SER A 50 71.878 -6.260 3.859 1.00 0.00 N ATOM 737 CA SER A 50 72.103 -7.547 4.505 1.00 0.00 C ATOM 738 C SER A 50 73.080 -8.386 3.691 1.00 0.00 C ATOM 739 O SER A 50 72.737 -8.759 2.549 1.00 0.00 O ATOM 740 CB SER A 50 70.782 -8.292 4.658 1.00 0.00 C ATOM 741 OG SER A 50 70.745 -8.980 5.901 1.00 0.00 O ATOM 742 OXT SER A 50 74.186 -8.668 4.195 1.00 0.00 O ATOM 0 H SER A 50 72.387 -6.134 2.984 1.00 0.00 H new ATOM 0 HA SER A 50 72.530 -7.371 5.492 1.00 0.00 H new ATOM 0 HB2 SER A 50 69.951 -7.589 4.599 1.00 0.00 H new ATOM 0 HB3 SER A 50 70.659 -9.000 3.839 1.00 0.00 H new ATOM 0 HG SER A 50 69.891 -9.453 5.988 1.00 0.00 H new TER 748 SER A 50