USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 Set 1.1: A 28 LYS NZ :NH3+ 173:sc= -4.37! (180deg=-4.74!) USER MOD Set 1.2: A 46 TYR OH : rot 165:sc=-0.00171 USER MOD Set 2.1: A 38 THR OG1 : rot 180:sc= -0.12 USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -130:sc= 0.00669 USER MOD Single : A 4 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.2!) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.053 F(o=-0.68,f=-0.053) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -73:sc= 1.13 USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= 0.825 (180deg=0.101) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.359 USER MOD Single : A 27 GLN : amide:sc= -0.466 K(o=-0.47,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.54 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -166:sc= -1.99 (180deg=-2.68!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -96:sc= 1.1 USER MOD Single : A 56 MET CE :methyl 156:sc= -5.19! (180deg=-7.4!) USER MOD Single : A 57 THR OG1 : rot 73:sc= 0.91 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.817 14.528 3.273 1.00 0.00 N ATOM 2 CA MET A 1 2.370 14.203 3.380 1.00 0.00 C ATOM 3 C MET A 1 2.009 13.003 2.510 1.00 0.00 C ATOM 4 O MET A 1 1.399 13.150 1.451 1.00 0.00 O ATOM 5 CB MET A 1 1.563 15.431 2.952 1.00 0.00 C ATOM 6 CG MET A 1 0.396 15.742 3.877 1.00 0.00 C ATOM 7 SD MET A 1 0.885 16.734 5.301 1.00 0.00 S ATOM 8 CE MET A 1 -0.490 16.436 6.409 1.00 0.00 C ATOM 0 H1 MET A 1 4.034 15.348 3.875 1.00 0.00 H new ATOM 0 H2 MET A 1 4.380 13.711 3.584 1.00 0.00 H new ATOM 0 H3 MET A 1 4.050 14.753 2.285 1.00 0.00 H new ATOM 0 HA MET A 1 2.136 13.941 4.412 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.225 16.296 2.912 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.184 15.273 1.942 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.375 16.272 3.318 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.047 14.808 4.224 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.334 16.984 7.338 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.415 16.773 5.940 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.560 15.370 6.624 1.00 0.00 H new ATOM 20 N THR A 2 2.391 11.815 2.968 1.00 0.00 N ATOM 21 CA THR A 2 2.107 10.583 2.240 1.00 0.00 C ATOM 22 C THR A 2 2.283 9.371 3.148 1.00 0.00 C ATOM 23 O THR A 2 3.372 9.127 3.667 1.00 0.00 O ATOM 24 CB THR A 2 3.028 10.462 1.023 1.00 0.00 C ATOM 25 OG1 THR A 2 2.908 9.180 0.430 1.00 0.00 O ATOM 26 CG2 THR A 2 4.487 10.684 1.352 1.00 0.00 C ATOM 0 H THR A 2 2.899 11.679 3.842 1.00 0.00 H new ATOM 0 HA THR A 2 1.072 10.617 1.900 1.00 0.00 H new ATOM 0 HB THR A 2 2.706 11.245 0.337 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.800 8.796 0.298 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.084 10.584 0.445 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.619 11.684 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.812 9.944 2.084 1.00 0.00 H new ATOM 31 N ARG A 3 1.203 8.622 3.346 1.00 0.00 N ATOM 32 CA ARG A 3 1.242 7.449 4.213 1.00 0.00 C ATOM 33 C ARG A 3 0.752 6.201 3.486 1.00 0.00 C ATOM 34 O ARG A 3 -0.010 5.410 4.041 1.00 0.00 O ATOM 35 CB ARG A 3 0.394 7.689 5.462 1.00 0.00 C ATOM 36 CG ARG A 3 0.971 7.060 6.719 1.00 0.00 C ATOM 37 CD ARG A 3 2.165 7.845 7.237 1.00 0.00 C ATOM 38 NE ARG A 3 1.950 8.338 8.594 1.00 0.00 N ATOM 39 CZ ARG A 3 2.726 9.244 9.179 1.00 0.00 C ATOM 40 NH1 ARG A 3 3.763 9.753 8.526 1.00 0.00 N ATOM 41 NH2 ARG A 3 2.468 9.644 10.417 1.00 0.00 N ATOM 0 H ARG A 3 0.294 8.805 2.920 1.00 0.00 H new ATOM 0 HA ARG A 3 2.279 7.285 4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.288 8.763 5.619 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.607 7.292 5.293 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.202 7.014 7.490 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.272 6.034 6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.051 7.211 7.218 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.361 8.687 6.573 1.00 0.00 H new ATOM 0 HE ARG A 3 1.160 7.966 9.122 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.965 9.449 7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.358 10.448 8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.672 9.256 10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.066 10.340 10.863 1.00 0.00 H new ATOM 55 N GLN A 4 1.201 6.019 2.248 1.00 0.00 N ATOM 56 CA GLN A 4 0.821 4.845 1.470 1.00 0.00 C ATOM 57 C GLN A 4 1.983 3.857 1.377 1.00 0.00 C ATOM 58 O GLN A 4 1.793 2.666 1.151 1.00 0.00 O ATOM 59 CB GLN A 4 0.354 5.247 0.065 1.00 0.00 C ATOM 60 CG GLN A 4 -1.148 5.122 -0.126 1.00 0.00 C ATOM 61 CD GLN A 4 -1.885 6.421 0.133 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.273 7.444 0.441 1.00 0.00 O ATOM 63 NE2 GLN A 4 -3.207 6.387 0.012 1.00 0.00 N ATOM 0 H GLN A 4 1.825 6.665 1.764 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.008 4.358 1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.654 6.277 -0.130 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.860 4.623 -0.671 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.353 4.790 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.532 4.352 0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.673 5.517 -0.245 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.756 7.231 0.176 1.00 0.00 H new ATOM 70 N GLU A 5 3.190 4.345 1.583 1.00 0.00 N ATOM 71 CA GLU A 5 4.362 3.497 1.477 1.00 0.00 C ATOM 72 C GLU A 5 4.449 2.476 2.613 1.00 0.00 C ATOM 73 O GLU A 5 4.961 1.373 2.418 1.00 0.00 O ATOM 74 CB GLU A 5 5.620 4.337 1.396 1.00 0.00 C ATOM 75 CG GLU A 5 6.884 3.517 1.224 1.00 0.00 C ATOM 76 CD GLU A 5 7.368 2.906 2.523 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.543 3.659 3.505 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.573 1.675 2.562 1.00 0.00 O ATOM 0 H GLU A 5 3.385 5.317 1.823 1.00 0.00 H new ATOM 0 HA GLU A 5 4.266 2.926 0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.530 5.032 0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.706 4.937 2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.701 2.723 0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.669 4.150 0.811 1.00 0.00 H new ATOM 85 N GLU A 6 3.966 2.838 3.799 1.00 0.00 N ATOM 86 CA GLU A 6 4.015 1.925 4.939 1.00 0.00 C ATOM 87 C GLU A 6 3.217 0.652 4.660 1.00 0.00 C ATOM 88 O GLU A 6 3.755 -0.460 4.703 1.00 0.00 O ATOM 89 CB GLU A 6 3.473 2.614 6.193 1.00 0.00 C ATOM 90 CG GLU A 6 4.290 3.819 6.627 1.00 0.00 C ATOM 91 CD GLU A 6 5.105 3.552 7.877 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.500 3.386 8.957 1.00 0.00 O ATOM 93 OE2 GLU A 6 6.349 3.510 7.775 1.00 0.00 O ATOM 0 H GLU A 6 3.541 3.744 3.995 1.00 0.00 H new ATOM 0 HA GLU A 6 5.056 1.648 5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.446 2.929 6.009 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.443 1.893 7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.959 4.110 5.817 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.621 4.661 6.807 1.00 0.00 H new ATOM 100 N LEU A 7 1.948 0.814 4.311 1.00 0.00 N ATOM 101 CA LEU A 7 1.119 -0.334 3.983 1.00 0.00 C ATOM 102 C LEU A 7 1.560 -0.920 2.656 1.00 0.00 C ATOM 103 O LEU A 7 1.419 -2.117 2.417 1.00 0.00 O ATOM 104 CB LEU A 7 -0.366 0.012 3.986 1.00 0.00 C ATOM 105 CG LEU A 7 -0.869 0.808 2.797 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.361 0.566 2.604 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.589 2.283 3.009 1.00 0.00 C ATOM 0 H LEU A 7 1.477 1.716 4.249 1.00 0.00 H new ATOM 0 HA LEU A 7 1.254 -1.088 4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.934 -0.916 4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.585 0.575 4.893 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.347 0.482 1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.715 1.141 1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.538 -0.495 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.899 0.879 3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.953 2.849 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.097 2.624 3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.485 2.438 3.117 1.00 0.00 H new ATOM 113 N ALA A 8 2.109 -0.079 1.787 1.00 0.00 N ATOM 114 CA ALA A 8 2.681 -0.570 0.547 1.00 0.00 C ATOM 115 C ALA A 8 3.751 -1.604 0.874 1.00 0.00 C ATOM 116 O ALA A 8 3.982 -2.542 0.125 1.00 0.00 O ATOM 117 CB ALA A 8 3.254 0.554 -0.279 1.00 0.00 C ATOM 0 H ALA A 8 2.168 0.931 1.918 1.00 0.00 H new ATOM 0 HA ALA A 8 1.894 -1.033 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.674 0.151 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.465 1.266 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.037 1.058 0.287 1.00 0.00 H new ATOM 123 N ALA A 9 4.393 -1.434 2.022 1.00 0.00 N ATOM 124 CA ALA A 9 5.313 -2.434 2.509 1.00 0.00 C ATOM 125 C ALA A 9 4.505 -3.682 2.792 1.00 0.00 C ATOM 126 O ALA A 9 4.878 -4.787 2.401 1.00 0.00 O ATOM 127 CB ALA A 9 6.036 -1.946 3.749 1.00 0.00 C ATOM 0 H ALA A 9 4.290 -0.617 2.624 1.00 0.00 H new ATOM 0 HA ALA A 9 6.084 -2.645 1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.723 -2.717 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.596 -1.041 3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.309 -1.728 4.532 1.00 0.00 H new ATOM 133 N ALA A 10 3.321 -3.466 3.359 1.00 0.00 N ATOM 134 CA ALA A 10 2.372 -4.548 3.559 1.00 0.00 C ATOM 135 C ALA A 10 2.082 -5.204 2.211 1.00 0.00 C ATOM 136 O ALA A 10 2.049 -6.427 2.105 1.00 0.00 O ATOM 137 CB ALA A 10 1.098 -4.037 4.210 1.00 0.00 C ATOM 0 H ALA A 10 3.000 -2.554 3.686 1.00 0.00 H new ATOM 0 HA ALA A 10 2.800 -5.290 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.403 -4.865 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.336 -3.596 5.178 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.640 -3.283 3.570 1.00 0.00 H new ATOM 143 N ARG A 11 1.994 -4.381 1.153 1.00 0.00 N ATOM 144 CA ARG A 11 1.830 -4.889 -0.208 1.00 0.00 C ATOM 145 C ARG A 11 2.885 -5.938 -0.484 1.00 0.00 C ATOM 146 O ARG A 11 2.597 -7.028 -0.972 1.00 0.00 O ATOM 147 CB ARG A 11 2.027 -3.741 -1.199 1.00 0.00 C ATOM 148 CG ARG A 11 1.315 -3.895 -2.524 1.00 0.00 C ATOM 149 CD ARG A 11 1.371 -5.327 -3.048 1.00 0.00 C ATOM 150 NE ARG A 11 2.699 -5.679 -3.552 1.00 0.00 N ATOM 151 CZ ARG A 11 3.101 -5.469 -4.803 1.00 0.00 C ATOM 152 NH1 ARG A 11 2.289 -4.905 -5.689 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.325 -5.824 -5.173 1.00 0.00 N ATOM 0 H ARG A 11 2.034 -3.364 1.220 1.00 0.00 H new ATOM 0 HA ARG A 11 0.834 -5.319 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.689 -2.817 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.094 -3.629 -1.391 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.274 -3.592 -2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.765 -3.225 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.093 -6.015 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.637 -5.450 -3.845 1.00 0.00 H new ATOM 0 HE ARG A 11 3.357 -6.112 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.347 -4.628 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.607 -4.749 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.956 -6.257 -4.499 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.635 -5.664 -6.132 1.00 0.00 H new ATOM 167 N ALA A 12 4.111 -5.597 -0.118 1.00 0.00 N ATOM 168 CA ALA A 12 5.237 -6.499 -0.264 1.00 0.00 C ATOM 169 C ALA A 12 4.912 -7.833 0.391 1.00 0.00 C ATOM 170 O ALA A 12 5.191 -8.900 -0.157 1.00 0.00 O ATOM 171 CB ALA A 12 6.469 -5.870 0.366 1.00 0.00 C ATOM 0 H ALA A 12 4.350 -4.692 0.286 1.00 0.00 H new ATOM 0 HA ALA A 12 5.438 -6.677 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.318 -6.545 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.691 -4.926 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.283 -5.687 1.424 1.00 0.00 H new ATOM 177 N ALA A 13 4.274 -7.754 1.552 1.00 0.00 N ATOM 178 CA ALA A 13 3.839 -8.941 2.266 1.00 0.00 C ATOM 179 C ALA A 13 2.655 -9.571 1.564 1.00 0.00 C ATOM 180 O ALA A 13 2.653 -10.766 1.298 1.00 0.00 O ATOM 181 CB ALA A 13 3.475 -8.609 3.701 1.00 0.00 C ATOM 0 H ALA A 13 4.047 -6.876 2.018 1.00 0.00 H new ATOM 0 HA ALA A 13 4.666 -9.651 2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.153 -9.515 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.345 -8.194 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.666 -7.879 3.711 1.00 0.00 H new ATOM 187 N LEU A 14 1.648 -8.758 1.254 1.00 0.00 N ATOM 188 CA LEU A 14 0.463 -9.251 0.581 1.00 0.00 C ATOM 189 C LEU A 14 0.839 -9.967 -0.699 1.00 0.00 C ATOM 190 O LEU A 14 0.457 -11.121 -0.919 1.00 0.00 O ATOM 191 CB LEU A 14 -0.487 -8.107 0.278 1.00 0.00 C ATOM 192 CG LEU A 14 -1.641 -7.954 1.259 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.284 -9.300 1.571 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.166 -7.275 2.533 1.00 0.00 C ATOM 0 H LEU A 14 1.635 -7.759 1.460 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.038 -9.958 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.081 -7.177 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.896 -8.249 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.400 -7.326 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.105 -9.157 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.667 -9.742 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.541 -9.965 2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.002 -7.173 3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.384 -7.877 2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.771 -6.288 2.294 1.00 0.00 H new ATOM 200 N HIS A 15 1.672 -9.315 -1.504 1.00 0.00 N ATOM 201 CA HIS A 15 2.193 -9.941 -2.705 1.00 0.00 C ATOM 202 C HIS A 15 2.844 -11.251 -2.298 1.00 0.00 C ATOM 203 O HIS A 15 2.744 -12.262 -2.993 1.00 0.00 O ATOM 204 CB HIS A 15 3.212 -9.018 -3.380 1.00 0.00 C ATOM 205 CG HIS A 15 4.016 -9.683 -4.454 1.00 0.00 C ATOM 206 ND1 HIS A 15 3.716 -10.721 -5.272 1.00 0.00 N flip ATOM 207 CD2 HIS A 15 5.297 -9.294 -4.787 1.00 0.00 C flip ATOM 208 CE1 HIS A 15 4.810 -10.933 -6.074 1.00 0.00 C flip ATOM 209 NE2 HIS A 15 5.749 -10.060 -5.763 1.00 0.00 N flip ATOM 0 H HIS A 15 1.996 -8.361 -1.345 1.00 0.00 H new ATOM 0 HA HIS A 15 1.391 -10.128 -3.419 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.686 -8.165 -3.809 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.890 -8.626 -2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.845 -8.488 -4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.889 -11.693 -6.837 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.667 -9.989 -6.202 1.00 0.00 H new ATOM 218 N ASP A 16 3.415 -11.234 -1.099 1.00 0.00 N ATOM 219 CA ASP A 16 3.995 -12.417 -0.509 1.00 0.00 C ATOM 220 C ASP A 16 2.904 -13.391 -0.046 1.00 0.00 C ATOM 221 O ASP A 16 3.097 -14.598 -0.120 1.00 0.00 O ATOM 222 CB ASP A 16 4.919 -12.033 0.652 1.00 0.00 C ATOM 223 CG ASP A 16 6.322 -12.580 0.479 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.472 -13.630 -0.181 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.269 -11.957 1.002 1.00 0.00 O ATOM 0 H ASP A 16 3.485 -10.399 -0.517 1.00 0.00 H new ATOM 0 HA ASP A 16 4.590 -12.925 -1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.963 -10.947 0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.499 -12.406 1.586 1.00 0.00 H new ATOM 230 N LEU A 17 1.747 -12.888 0.419 1.00 0.00 N ATOM 231 CA LEU A 17 0.678 -13.779 0.888 1.00 0.00 C ATOM 232 C LEU A 17 0.419 -14.835 -0.169 1.00 0.00 C ATOM 233 O LEU A 17 0.195 -16.008 0.126 1.00 0.00 O ATOM 234 CB LEU A 17 -0.625 -13.026 1.167 1.00 0.00 C ATOM 235 CG LEU A 17 -1.319 -13.491 2.437 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.323 -12.468 2.952 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.983 -14.829 2.181 1.00 0.00 C ATOM 0 H LEU A 17 1.533 -11.892 0.479 1.00 0.00 H new ATOM 0 HA LEU A 17 1.008 -14.230 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.413 -11.960 1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.301 -13.155 0.322 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.567 -13.602 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.793 -12.845 3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.809 -11.532 3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.087 -12.294 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.482 -15.167 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.716 -14.724 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.229 -15.559 1.888 1.00 0.00 H new ATOM 243 N MET A 18 0.518 -14.391 -1.410 1.00 0.00 N ATOM 244 CA MET A 18 0.333 -15.259 -2.564 1.00 0.00 C ATOM 245 C MET A 18 1.441 -16.310 -2.650 1.00 0.00 C ATOM 246 O MET A 18 1.220 -17.418 -3.139 1.00 0.00 O ATOM 247 CB MET A 18 0.315 -14.423 -3.846 1.00 0.00 C ATOM 248 CG MET A 18 -0.988 -14.528 -4.621 1.00 0.00 C ATOM 249 SD MET A 18 -1.226 -16.156 -5.359 1.00 0.00 S ATOM 250 CE MET A 18 -2.983 -16.391 -5.099 1.00 0.00 C ATOM 0 H MET A 18 0.728 -13.422 -1.648 1.00 0.00 H new ATOM 0 HA MET A 18 -0.620 -15.776 -2.449 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.494 -13.378 -3.591 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.137 -14.740 -4.488 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.822 -14.310 -3.954 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.002 -13.772 -5.406 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.285 -17.357 -5.503 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.200 -16.360 -4.031 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.535 -15.598 -5.604 1.00 0.00 H new ATOM 260 N THR A 19 2.637 -15.952 -2.184 1.00 0.00 N ATOM 261 CA THR A 19 3.783 -16.857 -2.241 1.00 0.00 C ATOM 262 C THR A 19 4.784 -16.572 -1.121 1.00 0.00 C ATOM 263 O THR A 19 5.945 -16.251 -1.379 1.00 0.00 O ATOM 264 CB THR A 19 4.476 -16.719 -3.597 1.00 0.00 C ATOM 265 OG1 THR A 19 5.773 -17.289 -3.562 1.00 0.00 O ATOM 266 CG2 THR A 19 4.614 -15.280 -4.043 1.00 0.00 C ATOM 0 H THR A 19 2.837 -15.044 -1.764 1.00 0.00 H new ATOM 0 HA THR A 19 3.415 -17.875 -2.110 1.00 0.00 H new ATOM 0 HB THR A 19 3.839 -17.247 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.373 -16.706 -3.051 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.113 -15.245 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.625 -14.829 -4.128 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.203 -14.727 -3.311 1.00 0.00 H new ATOM 271 N GLY A 20 4.339 -16.725 0.121 1.00 0.00 N ATOM 272 CA GLY A 20 5.204 -16.467 1.264 1.00 0.00 C ATOM 273 C GLY A 20 4.409 -16.119 2.508 1.00 0.00 C ATOM 274 O GLY A 20 4.277 -16.941 3.415 1.00 0.00 O ATOM 0 H GLY A 20 3.393 -17.024 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.818 -17.346 1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.884 -15.649 1.027 1.00 0.00 H new ATOM 278 N LYS A 21 3.866 -14.904 2.530 1.00 0.00 N ATOM 279 CA LYS A 21 3.034 -14.438 3.632 1.00 0.00 C ATOM 280 C LYS A 21 1.887 -15.420 3.888 1.00 0.00 C ATOM 281 O LYS A 21 1.932 -16.580 3.481 1.00 0.00 O ATOM 282 CB LYS A 21 2.467 -13.038 3.325 1.00 0.00 C ATOM 283 CG LYS A 21 2.815 -11.979 4.359 1.00 0.00 C ATOM 284 CD LYS A 21 1.580 -11.462 5.070 1.00 0.00 C ATOM 285 CE LYS A 21 1.928 -10.838 6.412 1.00 0.00 C ATOM 286 NZ LYS A 21 2.161 -11.868 7.461 1.00 0.00 N ATOM 0 H LYS A 21 3.991 -14.218 1.786 1.00 0.00 H new ATOM 0 HA LYS A 21 3.654 -14.378 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.838 -12.714 2.352 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.382 -13.108 3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.507 -12.398 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.328 -11.150 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.081 -10.723 4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.876 -12.281 5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.820 -10.221 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.120 -10.177 6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.847 -11.508 8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.264 -12.084 7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.535 -12.733 7.021 1.00 0.00 H new ATOM 300 N ARG A 22 0.844 -14.928 4.528 1.00 0.00 N ATOM 301 CA ARG A 22 -0.301 -15.737 4.890 1.00 0.00 C ATOM 302 C ARG A 22 -1.450 -14.864 5.295 1.00 0.00 C ATOM 303 O ARG A 22 -2.596 -15.089 4.916 1.00 0.00 O ATOM 304 CB ARG A 22 0.074 -16.621 6.056 1.00 0.00 C ATOM 305 CG ARG A 22 -1.072 -17.473 6.552 1.00 0.00 C ATOM 306 CD ARG A 22 -1.473 -17.061 7.948 1.00 0.00 C ATOM 307 NE ARG A 22 -2.775 -17.597 8.334 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.465 -17.172 9.388 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.980 -16.203 10.153 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.642 -17.713 9.676 1.00 0.00 N ATOM 0 H ARG A 22 0.768 -13.951 4.812 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.596 -16.340 4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.899 -17.270 5.761 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.435 -15.998 6.874 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.924 -17.375 5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.781 -18.523 6.546 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.718 -17.403 8.656 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.498 -15.973 8.010 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.178 -18.340 7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.077 -15.783 9.933 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.510 -15.878 10.961 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.019 -18.456 9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.170 -17.385 10.485 1.00 0.00 H new ATOM 324 N VAL A 23 -1.125 -13.887 6.100 1.00 0.00 N ATOM 325 CA VAL A 23 -2.109 -12.945 6.588 1.00 0.00 C ATOM 326 C VAL A 23 -1.454 -11.614 6.937 1.00 0.00 C ATOM 327 O VAL A 23 -0.517 -11.556 7.734 1.00 0.00 O ATOM 328 CB VAL A 23 -2.875 -13.522 7.802 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.653 -12.448 8.555 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.806 -14.619 7.338 1.00 0.00 C ATOM 0 H VAL A 23 -0.177 -13.718 6.437 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.832 -12.768 5.792 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.142 -13.931 8.497 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.174 -12.900 9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.963 -11.688 8.921 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.379 -11.987 7.885 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.345 -15.025 8.194 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.518 -14.212 6.620 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.227 -15.412 6.865 1.00 0.00 H new ATOM 334 N ALA A 24 -1.954 -10.552 6.324 1.00 0.00 N ATOM 335 CA ALA A 24 -1.424 -9.220 6.547 1.00 0.00 C ATOM 336 C ALA A 24 -2.463 -8.321 7.199 1.00 0.00 C ATOM 337 O ALA A 24 -3.656 -8.415 6.907 1.00 0.00 O ATOM 338 CB ALA A 24 -0.955 -8.624 5.233 1.00 0.00 C ATOM 0 H ALA A 24 -2.731 -10.590 5.664 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.575 -9.296 7.226 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.558 -7.624 5.408 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.175 -9.254 4.806 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.794 -8.565 4.540 1.00 0.00 H new ATOM 344 N THR A 25 -2.002 -7.451 8.087 1.00 0.00 N ATOM 345 CA THR A 25 -2.886 -6.527 8.784 1.00 0.00 C ATOM 346 C THR A 25 -2.143 -5.242 9.120 1.00 0.00 C ATOM 347 O THR A 25 -1.185 -5.255 9.893 1.00 0.00 O ATOM 348 CB THR A 25 -3.433 -7.169 10.063 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.762 -6.179 11.023 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.466 -8.134 10.708 1.00 0.00 C ATOM 0 H THR A 25 -1.018 -7.366 8.342 1.00 0.00 H new ATOM 0 HA THR A 25 -3.724 -6.290 8.129 1.00 0.00 H new ATOM 0 HB THR A 25 -4.319 -7.723 9.751 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.111 -6.610 11.831 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.916 -8.553 11.608 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.235 -8.939 10.010 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.548 -7.608 10.972 1.00 0.00 H new ATOM 355 N VAL A 26 -2.576 -4.134 8.530 1.00 0.00 N ATOM 356 CA VAL A 26 -1.915 -2.855 8.765 1.00 0.00 C ATOM 357 C VAL A 26 -2.913 -1.763 9.128 1.00 0.00 C ATOM 358 O VAL A 26 -4.122 -1.924 8.962 1.00 0.00 O ATOM 359 CB VAL A 26 -1.095 -2.397 7.542 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.334 -2.911 7.636 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.748 -2.855 6.246 1.00 0.00 C ATOM 0 H VAL A 26 -3.372 -4.094 7.893 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.239 -3.016 9.605 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.070 -1.307 7.538 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.898 -2.578 6.765 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.801 -2.523 8.541 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.327 -4.000 7.670 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.150 -2.519 5.399 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.813 -3.943 6.236 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.750 -2.431 6.174 1.00 0.00 H new ATOM 365 N GLN A 27 -2.387 -0.649 9.625 1.00 0.00 N ATOM 366 CA GLN A 27 -3.212 0.485 10.017 1.00 0.00 C ATOM 367 C GLN A 27 -2.774 1.747 9.283 1.00 0.00 C ATOM 368 O GLN A 27 -1.630 2.183 9.404 1.00 0.00 O ATOM 369 CB GLN A 27 -3.119 0.702 11.527 1.00 0.00 C ATOM 370 CG GLN A 27 -4.046 -0.196 12.329 1.00 0.00 C ATOM 371 CD GLN A 27 -3.295 -1.246 13.125 1.00 0.00 C ATOM 372 OE1 GLN A 27 -2.073 -1.185 13.255 1.00 0.00 O ATOM 373 NE2 GLN A 27 -4.025 -2.217 13.659 1.00 0.00 N ATOM 0 H GLN A 27 -1.387 -0.508 9.766 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.246 0.269 9.749 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.092 0.529 11.848 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.352 1.743 11.751 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.639 0.415 13.009 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.744 -0.689 11.652 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.036 -2.227 13.525 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.575 -2.953 14.203 1.00 0.00 H new ATOM 380 N LYS A 28 -3.690 2.324 8.515 1.00 0.00 N ATOM 381 CA LYS A 28 -3.393 3.524 7.743 1.00 0.00 C ATOM 382 C LYS A 28 -4.117 4.740 8.310 1.00 0.00 C ATOM 383 O LYS A 28 -4.809 4.648 9.324 1.00 0.00 O ATOM 384 CB LYS A 28 -3.793 3.314 6.284 1.00 0.00 C ATOM 385 CG LYS A 28 -2.856 2.394 5.521 1.00 0.00 C ATOM 386 CD LYS A 28 -2.976 0.957 6.002 1.00 0.00 C ATOM 387 CE LYS A 28 -4.414 0.475 5.974 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.134 0.901 4.736 1.00 0.00 N ATOM 0 H LYS A 28 -4.645 1.980 8.410 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.321 3.710 7.804 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.801 2.902 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.826 4.281 5.783 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.083 2.443 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.828 2.736 5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.363 0.310 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.586 0.879 7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.431 -0.613 6.045 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.940 0.860 6.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.071 0.451 4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.247 1.935 4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.586 0.614 3.900 1.00 0.00 H new ATOM 402 N ASP A 29 -3.955 5.881 7.645 1.00 0.00 N ATOM 403 CA ASP A 29 -4.592 7.118 8.078 1.00 0.00 C ATOM 404 C ASP A 29 -5.890 7.359 7.314 1.00 0.00 C ATOM 405 O ASP A 29 -6.134 8.456 6.813 1.00 0.00 O ATOM 406 CB ASP A 29 -3.644 8.301 7.875 1.00 0.00 C ATOM 407 CG ASP A 29 -4.195 9.591 8.451 1.00 0.00 C ATOM 408 OD1 ASP A 29 -4.349 9.672 9.687 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.474 10.521 7.664 1.00 0.00 O ATOM 0 H ASP A 29 -3.387 5.973 6.803 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.827 7.024 9.138 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.685 8.078 8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.456 8.433 6.810 1.00 0.00 H new ATOM 414 N GLY A 30 -6.718 6.322 7.227 1.00 0.00 N ATOM 415 CA GLY A 30 -7.980 6.439 6.522 1.00 0.00 C ATOM 416 C GLY A 30 -8.651 5.095 6.316 1.00 0.00 C ATOM 417 O GLY A 30 -9.819 4.917 6.662 1.00 0.00 O ATOM 0 H GLY A 30 -6.537 5.404 7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.647 7.094 7.083 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.810 6.910 5.554 1.00 0.00 H new ATOM 421 N ARG A 31 -7.907 4.146 5.757 1.00 0.00 N ATOM 422 CA ARG A 31 -8.432 2.807 5.515 1.00 0.00 C ATOM 423 C ARG A 31 -7.673 1.772 6.333 1.00 0.00 C ATOM 424 O ARG A 31 -6.672 2.082 6.969 1.00 0.00 O ATOM 425 CB ARG A 31 -8.356 2.445 4.028 1.00 0.00 C ATOM 426 CG ARG A 31 -9.294 1.312 3.620 1.00 0.00 C ATOM 427 CD ARG A 31 -10.686 1.492 4.208 1.00 0.00 C ATOM 428 NE ARG A 31 -11.214 2.831 3.967 1.00 0.00 N ATOM 429 CZ ARG A 31 -11.600 3.265 2.772 1.00 0.00 C ATOM 430 NH1 ARG A 31 -11.517 2.467 1.716 1.00 0.00 N ATOM 431 NH2 ARG A 31 -12.071 4.497 2.632 1.00 0.00 N ATOM 0 H ARG A 31 -6.939 4.279 5.463 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.478 2.805 5.822 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.591 3.330 3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.332 2.162 3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.361 1.269 2.533 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.880 0.360 3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.360 0.753 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.653 1.303 5.281 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.291 3.469 4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.156 1.519 1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.814 2.802 0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.137 5.113 3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.367 4.829 1.714 1.00 0.00 H new ATOM 445 N ARG A 32 -8.192 0.552 6.332 1.00 0.00 N ATOM 446 CA ARG A 32 -7.604 -0.551 7.073 1.00 0.00 C ATOM 447 C ARG A 32 -7.345 -1.741 6.154 1.00 0.00 C ATOM 448 O ARG A 32 -8.228 -2.142 5.395 1.00 0.00 O ATOM 449 CB ARG A 32 -8.573 -0.971 8.166 1.00 0.00 C ATOM 450 CG ARG A 32 -9.906 -1.434 7.605 1.00 0.00 C ATOM 451 CD ARG A 32 -11.074 -0.826 8.365 1.00 0.00 C ATOM 452 NE ARG A 32 -12.072 -1.826 8.730 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.165 -1.551 9.433 1.00 0.00 C ATOM 454 NH1 ARG A 32 -13.398 -0.311 9.844 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.027 -2.516 9.727 1.00 0.00 N ATOM 0 H ARG A 32 -9.035 0.301 5.815 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.655 -0.228 7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.129 -1.775 8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.737 -0.134 8.845 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.974 -1.159 6.552 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.965 -2.521 7.655 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.704 -0.338 9.267 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.542 -0.054 7.753 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.922 -2.789 8.429 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.737 0.433 9.620 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.238 -0.102 10.384 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.851 -3.470 9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.866 -2.303 10.267 1.00 0.00 H new ATOM 469 N VAL A 33 -6.144 -2.314 6.216 1.00 0.00 N ATOM 470 CA VAL A 33 -5.839 -3.486 5.401 1.00 0.00 C ATOM 471 C VAL A 33 -5.538 -4.701 6.262 1.00 0.00 C ATOM 472 O VAL A 33 -4.427 -4.859 6.753 1.00 0.00 O ATOM 473 CB VAL A 33 -4.652 -3.260 4.442 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.721 -4.238 3.276 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.619 -1.825 3.943 1.00 0.00 C ATOM 0 H VAL A 33 -5.380 -1.993 6.811 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.735 -3.663 4.806 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.728 -3.441 4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.877 -4.067 2.607 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.683 -5.259 3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.653 -4.088 2.730 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.773 -1.694 3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.544 -1.603 3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.517 -1.147 4.791 1.00 0.00 H new ATOM 479 N GLU A 34 -6.525 -5.581 6.377 1.00 0.00 N ATOM 480 CA GLU A 34 -6.366 -6.842 7.089 1.00 0.00 C ATOM 481 C GLU A 34 -6.823 -7.965 6.178 1.00 0.00 C ATOM 482 O GLU A 34 -8.007 -8.065 5.854 1.00 0.00 O ATOM 483 CB GLU A 34 -7.178 -6.842 8.385 1.00 0.00 C ATOM 484 CG GLU A 34 -6.604 -5.936 9.461 1.00 0.00 C ATOM 485 CD GLU A 34 -7.644 -5.513 10.481 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.833 -5.421 10.113 1.00 0.00 O ATOM 487 OE2 GLU A 34 -7.267 -5.276 11.648 1.00 0.00 O ATOM 0 H GLU A 34 -7.455 -5.441 5.981 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.319 -6.981 7.358 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.199 -6.529 8.165 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.233 -7.860 8.770 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.790 -6.452 9.970 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.176 -5.049 8.994 1.00 0.00 H new ATOM 494 N PHE A 35 -5.879 -8.757 5.689 1.00 0.00 N ATOM 495 CA PHE A 35 -6.209 -9.775 4.706 1.00 0.00 C ATOM 496 C PHE A 35 -5.446 -11.069 4.901 1.00 0.00 C ATOM 497 O PHE A 35 -4.409 -11.112 5.562 1.00 0.00 O ATOM 498 CB PHE A 35 -5.946 -9.225 3.311 1.00 0.00 C ATOM 499 CG PHE A 35 -7.109 -8.433 2.784 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.415 -7.185 3.315 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.943 -8.966 1.819 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.506 -6.471 2.856 1.00 0.00 C ATOM 503 CE2 PHE A 35 -9.030 -8.251 1.349 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.311 -7.002 1.869 1.00 0.00 C ATOM 0 H PHE A 35 -4.894 -8.715 5.952 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.264 -10.017 4.836 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.058 -8.593 3.333 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.733 -10.050 2.631 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.794 -6.769 4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.744 -9.952 1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.728 -5.498 3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.658 -8.669 0.576 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.159 -6.442 1.504 1.00 0.00 H new ATOM 514 N THR A 36 -5.972 -12.122 4.287 1.00 0.00 N ATOM 515 CA THR A 36 -5.348 -13.427 4.334 1.00 0.00 C ATOM 516 C THR A 36 -5.128 -13.956 2.925 1.00 0.00 C ATOM 517 O THR A 36 -5.053 -13.180 1.974 1.00 0.00 O ATOM 518 CB THR A 36 -6.193 -14.397 5.156 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.256 -14.925 4.385 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.784 -13.758 6.391 1.00 0.00 C ATOM 0 H THR A 36 -6.837 -12.090 3.748 1.00 0.00 H new ATOM 0 HA THR A 36 -4.377 -13.333 4.820 1.00 0.00 H new ATOM 0 HB THR A 36 -5.512 -15.190 5.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.781 -15.545 4.933 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.374 -14.495 6.935 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.981 -13.392 7.031 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.424 -12.925 6.099 1.00 0.00 H new ATOM 525 N ALA A 37 -5.018 -15.268 2.787 1.00 0.00 N ATOM 526 CA ALA A 37 -4.726 -15.854 1.490 1.00 0.00 C ATOM 527 C ALA A 37 -5.992 -16.267 0.755 1.00 0.00 C ATOM 528 O ALA A 37 -5.982 -17.210 -0.037 1.00 0.00 O ATOM 529 CB ALA A 37 -3.797 -17.047 1.653 1.00 0.00 C ATOM 0 H ALA A 37 -5.125 -15.939 3.547 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.233 -15.092 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.584 -17.479 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.865 -16.722 2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.274 -17.796 2.285 1.00 0.00 H new ATOM 535 N THR A 38 -7.081 -15.556 1.012 1.00 0.00 N ATOM 536 CA THR A 38 -8.347 -15.843 0.359 1.00 0.00 C ATOM 537 C THR A 38 -8.812 -14.645 -0.454 1.00 0.00 C ATOM 538 O THR A 38 -9.277 -14.787 -1.586 1.00 0.00 O ATOM 539 CB THR A 38 -9.405 -16.218 1.395 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.923 -15.059 2.026 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.878 -17.136 2.473 1.00 0.00 C ATOM 0 H THR A 38 -7.112 -14.776 1.669 1.00 0.00 H new ATOM 0 HA THR A 38 -8.202 -16.686 -0.317 1.00 0.00 H new ATOM 0 HB THR A 38 -10.184 -16.743 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.600 -15.320 2.685 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.677 -17.366 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.517 -18.059 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.059 -16.646 3.000 1.00 0.00 H new ATOM 546 N SER A 39 -8.663 -13.462 0.127 1.00 0.00 N ATOM 547 CA SER A 39 -9.058 -12.230 -0.533 1.00 0.00 C ATOM 548 C SER A 39 -7.845 -11.386 -0.914 1.00 0.00 C ATOM 549 O SER A 39 -7.986 -10.367 -1.590 1.00 0.00 O ATOM 550 CB SER A 39 -9.972 -11.422 0.385 1.00 0.00 C ATOM 551 OG SER A 39 -10.451 -12.214 1.458 1.00 0.00 O ATOM 0 H SER A 39 -8.269 -13.332 1.059 1.00 0.00 H new ATOM 0 HA SER A 39 -9.589 -12.495 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.429 -10.563 0.778 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.814 -11.033 -0.187 1.00 0.00 H new ATOM 0 HG SER A 39 -11.032 -11.672 2.031 1.00 0.00 H new ATOM 557 N VAL A 40 -6.652 -11.796 -0.480 1.00 0.00 N ATOM 558 CA VAL A 40 -5.449 -11.029 -0.776 1.00 0.00 C ATOM 559 C VAL A 40 -5.350 -10.719 -2.268 1.00 0.00 C ATOM 560 O VAL A 40 -4.690 -9.763 -2.652 1.00 0.00 O ATOM 561 CB VAL A 40 -4.147 -11.707 -0.270 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.109 -13.184 -0.586 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.911 -11.024 -0.840 1.00 0.00 C ATOM 0 H VAL A 40 -6.497 -12.642 0.069 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.545 -10.094 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.145 -11.597 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.179 -13.612 -0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.955 -13.680 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.166 -13.327 -1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.016 -11.522 -0.467 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.932 -11.083 -1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.899 -9.978 -0.533 1.00 0.00 H new ATOM 567 N SER A 41 -5.965 -11.543 -3.108 1.00 0.00 N ATOM 568 CA SER A 41 -5.946 -11.290 -4.545 1.00 0.00 C ATOM 569 C SER A 41 -6.671 -9.981 -4.845 1.00 0.00 C ATOM 570 O SER A 41 -6.103 -9.052 -5.430 1.00 0.00 O ATOM 571 CB SER A 41 -6.607 -12.444 -5.304 1.00 0.00 C ATOM 572 OG SER A 41 -6.739 -12.140 -6.681 1.00 0.00 O ATOM 0 H SER A 41 -6.476 -12.380 -2.826 1.00 0.00 H new ATOM 0 HA SER A 41 -4.910 -11.212 -4.875 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.013 -13.350 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.589 -12.648 -4.878 1.00 0.00 H new ATOM 0 HG SER A 41 -7.162 -12.893 -7.143 1.00 0.00 H new ATOM 578 N ASP A 42 -7.904 -9.883 -4.361 1.00 0.00 N ATOM 579 CA ASP A 42 -8.686 -8.665 -4.508 1.00 0.00 C ATOM 580 C ASP A 42 -7.957 -7.517 -3.837 1.00 0.00 C ATOM 581 O ASP A 42 -7.849 -6.409 -4.377 1.00 0.00 O ATOM 582 CB ASP A 42 -10.067 -8.848 -3.882 1.00 0.00 C ATOM 583 CG ASP A 42 -11.186 -8.405 -4.803 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.538 -7.207 -4.779 1.00 0.00 O ATOM 585 OD2 ASP A 42 -11.711 -9.258 -5.550 1.00 0.00 O ATOM 0 H ASP A 42 -8.382 -10.634 -3.863 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.813 -8.443 -5.568 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.208 -9.897 -3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.119 -8.280 -2.953 1.00 0.00 H new ATOM 590 N LEU A 43 -7.420 -7.808 -2.662 1.00 0.00 N ATOM 591 CA LEU A 43 -6.665 -6.833 -1.914 1.00 0.00 C ATOM 592 C LEU A 43 -5.430 -6.412 -2.691 1.00 0.00 C ATOM 593 O LEU A 43 -5.084 -5.234 -2.738 1.00 0.00 O ATOM 594 CB LEU A 43 -6.245 -7.415 -0.565 1.00 0.00 C ATOM 595 CG LEU A 43 -5.951 -6.402 0.551 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.867 -6.945 1.463 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.539 -5.048 -0.012 1.00 0.00 C ATOM 0 H LEU A 43 -7.498 -8.719 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.297 -5.960 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.034 -8.084 -0.221 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.354 -8.024 -0.718 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.867 -6.253 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.661 -6.223 2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.201 -7.883 1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.959 -7.119 0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.339 -4.358 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.639 -5.164 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.343 -4.652 -0.632 1.00 0.00 H new ATOM 603 N LYS A 44 -4.778 -7.385 -3.322 1.00 0.00 N ATOM 604 CA LYS A 44 -3.574 -7.113 -4.088 1.00 0.00 C ATOM 605 C LYS A 44 -3.819 -5.988 -5.065 1.00 0.00 C ATOM 606 O LYS A 44 -2.969 -5.131 -5.244 1.00 0.00 O ATOM 607 CB LYS A 44 -3.084 -8.359 -4.826 1.00 0.00 C ATOM 608 CG LYS A 44 -1.591 -8.595 -4.667 1.00 0.00 C ATOM 609 CD LYS A 44 -1.266 -9.264 -3.344 1.00 0.00 C ATOM 610 CE LYS A 44 -1.112 -10.768 -3.511 1.00 0.00 C ATOM 611 NZ LYS A 44 -2.281 -11.373 -4.206 1.00 0.00 N ATOM 0 H LYS A 44 -5.065 -8.364 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.794 -6.814 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.625 -9.230 -4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.320 -8.263 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.232 -9.217 -5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.063 -7.644 -4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.346 -8.844 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.057 -9.055 -2.624 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.204 -10.979 -4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.992 -11.231 -2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.256 -12.406 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.160 -11.001 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.245 -11.135 -5.218 1.00 0.00 H new ATOM 625 N LYS A 45 -5.004 -5.954 -5.654 1.00 0.00 N ATOM 626 CA LYS A 45 -5.347 -4.857 -6.540 1.00 0.00 C ATOM 627 C LYS A 45 -5.368 -3.556 -5.743 1.00 0.00 C ATOM 628 O LYS A 45 -4.730 -2.572 -6.117 1.00 0.00 O ATOM 629 CB LYS A 45 -6.700 -5.091 -7.214 1.00 0.00 C ATOM 630 CG LYS A 45 -7.266 -3.859 -7.913 1.00 0.00 C ATOM 631 CD LYS A 45 -6.220 -3.155 -8.769 1.00 0.00 C ATOM 632 CE LYS A 45 -6.850 -2.073 -9.629 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.073 -1.829 -10.875 1.00 0.00 N ATOM 0 H LYS A 45 -5.731 -6.660 -5.537 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.595 -4.793 -7.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.597 -5.895 -7.943 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.414 -5.431 -6.464 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.108 -4.153 -8.539 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.651 -3.164 -7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.458 -2.714 -8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.718 -3.883 -9.406 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.869 -2.362 -9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.917 -1.148 -9.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.537 -1.084 -11.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.108 -1.528 -10.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.030 -2.705 -11.435 1.00 0.00 H new ATOM 647 N TYR A 46 -6.066 -3.575 -4.612 1.00 0.00 N ATOM 648 CA TYR A 46 -6.145 -2.395 -3.756 1.00 0.00 C ATOM 649 C TYR A 46 -4.752 -1.992 -3.265 1.00 0.00 C ATOM 650 O TYR A 46 -4.356 -0.833 -3.380 1.00 0.00 O ATOM 651 CB TYR A 46 -7.086 -2.665 -2.567 1.00 0.00 C ATOM 652 CG TYR A 46 -6.887 -1.747 -1.372 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.477 -0.428 -1.537 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.098 -2.209 -0.080 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.284 0.401 -0.450 1.00 0.00 C ATOM 656 CE2 TYR A 46 -6.912 -1.383 1.012 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.506 -0.081 0.823 1.00 0.00 C ATOM 658 OH TYR A 46 -6.319 0.744 1.908 1.00 0.00 O ATOM 0 H TYR A 46 -6.581 -4.386 -4.269 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.551 -1.567 -4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.117 -2.573 -2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -6.949 -3.696 -2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.307 -0.046 -2.533 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.413 -3.231 0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.961 1.421 -0.596 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.084 -1.757 2.010 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.738 0.344 2.699 1.00 0.00 H new ATOM 668 N ILE A 47 -4.020 -2.953 -2.714 1.00 0.00 N ATOM 669 CA ILE A 47 -2.686 -2.689 -2.191 1.00 0.00 C ATOM 670 C ILE A 47 -1.704 -2.393 -3.329 1.00 0.00 C ATOM 671 O ILE A 47 -0.768 -1.612 -3.162 1.00 0.00 O ATOM 672 CB ILE A 47 -2.192 -3.830 -1.273 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.190 -3.283 -0.257 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.603 -4.998 -2.046 1.00 0.00 C ATOM 675 CD1 ILE A 47 -1.850 -2.733 0.991 1.00 0.00 C ATOM 0 H ILE A 47 -4.328 -3.921 -2.618 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.741 -1.797 -1.567 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.062 -4.224 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.498 -4.076 0.025 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.599 -2.496 -0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.274 -5.767 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.360 -5.412 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.752 -4.653 -2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.086 -2.360 1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.522 -1.919 0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.418 -3.524 1.481 1.00 0.00 H new ATOM 679 N ALA A 48 -1.938 -2.998 -4.494 1.00 0.00 N ATOM 680 CA ALA A 48 -1.107 -2.735 -5.666 1.00 0.00 C ATOM 681 C ALA A 48 -1.270 -1.280 -6.088 1.00 0.00 C ATOM 682 O ALA A 48 -0.306 -0.604 -6.460 1.00 0.00 O ATOM 683 CB ALA A 48 -1.461 -3.664 -6.813 1.00 0.00 C ATOM 0 H ALA A 48 -2.691 -3.669 -4.650 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.066 -2.921 -5.402 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.825 -3.443 -7.670 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.307 -4.698 -6.504 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.505 -3.519 -7.089 1.00 0.00 H new ATOM 689 N GLU A 49 -2.503 -0.794 -6.027 1.00 0.00 N ATOM 690 CA GLU A 49 -2.759 0.607 -6.293 1.00 0.00 C ATOM 691 C GLU A 49 -2.001 1.426 -5.257 1.00 0.00 C ATOM 692 O GLU A 49 -1.447 2.484 -5.536 1.00 0.00 O ATOM 693 CB GLU A 49 -4.257 0.910 -6.222 1.00 0.00 C ATOM 694 CG GLU A 49 -4.605 2.329 -6.632 1.00 0.00 C ATOM 695 CD GLU A 49 -4.256 2.622 -8.078 1.00 0.00 C ATOM 696 OE1 GLU A 49 -3.755 1.707 -8.765 1.00 0.00 O ATOM 697 OE2 GLU A 49 -4.483 3.768 -8.523 1.00 0.00 O ATOM 0 H GLU A 49 -3.330 -1.345 -5.798 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.423 0.862 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.792 0.212 -6.866 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.607 0.738 -5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.671 2.496 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.076 3.030 -5.986 1.00 0.00 H new ATOM 704 N LEU A 50 -1.922 0.861 -4.067 1.00 0.00 N ATOM 705 CA LEU A 50 -1.208 1.466 -2.964 1.00 0.00 C ATOM 706 C LEU A 50 0.283 1.567 -3.246 1.00 0.00 C ATOM 707 O LEU A 50 0.847 2.659 -3.249 1.00 0.00 O ATOM 708 CB LEU A 50 -1.440 0.631 -1.718 1.00 0.00 C ATOM 709 CG LEU A 50 -1.513 1.429 -0.440 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.314 2.348 -0.345 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.807 2.212 -0.393 1.00 0.00 C ATOM 0 H LEU A 50 -2.354 -0.035 -3.840 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.583 2.479 -2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.368 0.072 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.637 -0.100 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.496 0.753 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.369 2.923 0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.600 1.755 -0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.309 3.029 -1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.852 2.785 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.852 2.892 -1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.651 1.523 -0.434 1.00 0.00 H new ATOM 717 N GLU A 51 0.926 0.427 -3.468 1.00 0.00 N ATOM 718 CA GLU A 51 2.363 0.410 -3.725 1.00 0.00 C ATOM 719 C GLU A 51 2.734 1.431 -4.803 1.00 0.00 C ATOM 720 O GLU A 51 3.843 1.961 -4.811 1.00 0.00 O ATOM 721 CB GLU A 51 2.837 -0.984 -4.131 1.00 0.00 C ATOM 722 CG GLU A 51 1.970 -1.636 -5.183 1.00 0.00 C ATOM 723 CD GLU A 51 2.312 -1.190 -6.589 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.273 -0.408 -6.748 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.618 -1.621 -7.535 1.00 0.00 O ATOM 0 H GLU A 51 0.481 -0.491 -3.476 1.00 0.00 H new ATOM 0 HA GLU A 51 2.867 0.683 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.859 -0.916 -4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.863 -1.622 -3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.077 -2.719 -5.115 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.924 -1.406 -4.979 1.00 0.00 H new ATOM 732 N VAL A 52 1.789 1.731 -5.690 1.00 0.00 N ATOM 733 CA VAL A 52 2.040 2.715 -6.738 1.00 0.00 C ATOM 734 C VAL A 52 1.810 4.137 -6.243 1.00 0.00 C ATOM 735 O VAL A 52 2.355 5.094 -6.791 1.00 0.00 O ATOM 736 CB VAL A 52 1.216 2.444 -8.018 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.250 2.813 -7.843 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.818 3.184 -9.203 1.00 0.00 C ATOM 0 H VAL A 52 0.858 1.315 -5.705 1.00 0.00 H new ATOM 0 HA VAL A 52 3.092 2.612 -7.003 1.00 0.00 H new ATOM 0 HB VAL A 52 1.257 1.372 -8.212 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.790 2.606 -8.767 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.679 2.224 -7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.332 3.873 -7.604 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.226 2.983 -10.096 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.818 4.255 -9.001 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.842 2.845 -9.362 1.00 0.00 H new ATOM 742 N GLN A 53 1.047 4.258 -5.173 1.00 0.00 N ATOM 743 CA GLN A 53 0.765 5.563 -4.577 1.00 0.00 C ATOM 744 C GLN A 53 1.863 5.990 -3.599 1.00 0.00 C ATOM 745 O GLN A 53 1.969 7.168 -3.255 1.00 0.00 O ATOM 746 CB GLN A 53 -0.581 5.548 -3.848 1.00 0.00 C ATOM 747 CG GLN A 53 -1.719 4.981 -4.672 1.00 0.00 C ATOM 748 CD GLN A 53 -2.823 5.991 -4.922 1.00 0.00 C ATOM 749 OE1 GLN A 53 -3.017 6.451 -6.047 1.00 0.00 O ATOM 750 NE2 GLN A 53 -3.552 6.342 -3.868 1.00 0.00 N ATOM 0 H GLN A 53 0.608 3.472 -4.694 1.00 0.00 H new ATOM 0 HA GLN A 53 0.730 6.283 -5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.481 4.963 -2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.833 6.566 -3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.330 4.631 -5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.135 4.114 -4.160 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.356 5.935 -2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.308 7.019 -3.973 1.00 0.00 H new ATOM 757 N THR A 54 2.659 5.026 -3.140 1.00 0.00 N ATOM 758 CA THR A 54 3.734 5.286 -2.176 1.00 0.00 C ATOM 759 C THR A 54 4.443 6.613 -2.431 1.00 0.00 C ATOM 760 O THR A 54 4.408 7.145 -3.540 1.00 0.00 O ATOM 761 CB THR A 54 4.741 4.150 -2.224 1.00 0.00 C ATOM 762 OG1 THR A 54 5.273 4.000 -3.530 1.00 0.00 O ATOM 763 CG2 THR A 54 4.136 2.835 -1.816 1.00 0.00 C ATOM 0 H THR A 54 2.581 4.049 -3.421 1.00 0.00 H new ATOM 0 HA THR A 54 3.278 5.350 -1.188 1.00 0.00 H new ATOM 0 HB THR A 54 5.529 4.415 -1.519 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.779 3.300 -4.006 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.895 2.054 -1.866 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.759 2.909 -0.796 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.315 2.588 -2.489 1.00 0.00 H new ATOM 768 N GLY A 55 5.083 7.143 -1.388 1.00 0.00 N ATOM 769 CA GLY A 55 5.803 8.402 -1.511 1.00 0.00 C ATOM 770 C GLY A 55 5.041 9.444 -2.312 1.00 0.00 C ATOM 771 O GLY A 55 5.642 10.246 -3.029 1.00 0.00 O ATOM 0 H GLY A 55 5.115 6.722 -0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.009 8.796 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.766 8.219 -1.987 1.00 0.00 H new ATOM 775 N MET A 56 3.718 9.427 -2.195 1.00 0.00 N ATOM 776 CA MET A 56 2.875 10.372 -2.919 1.00 0.00 C ATOM 777 C MET A 56 3.368 11.803 -2.736 1.00 0.00 C ATOM 778 O MET A 56 3.473 12.296 -1.612 1.00 0.00 O ATOM 779 CB MET A 56 1.424 10.257 -2.447 1.00 0.00 C ATOM 780 CG MET A 56 0.447 11.065 -3.286 1.00 0.00 C ATOM 781 SD MET A 56 0.523 10.649 -5.038 1.00 0.00 S ATOM 782 CE MET A 56 0.814 8.882 -4.956 1.00 0.00 C ATOM 0 H MET A 56 3.206 8.770 -1.606 1.00 0.00 H new ATOM 0 HA MET A 56 2.929 10.125 -3.979 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.126 9.209 -2.466 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.360 10.588 -1.410 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.566 10.896 -2.920 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.658 12.127 -3.160 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.472 8.414 -5.879 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.880 8.694 -4.828 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.268 8.462 -4.112 1.00 0.00 H new ATOM 792 N THR A 57 3.668 12.467 -3.848 1.00 0.00 N ATOM 793 CA THR A 57 4.145 13.845 -3.813 1.00 0.00 C ATOM 794 C THR A 57 3.715 14.600 -5.066 1.00 0.00 C ATOM 795 O THR A 57 4.303 14.433 -6.135 1.00 0.00 O ATOM 796 CB THR A 57 5.668 13.879 -3.678 1.00 0.00 C ATOM 797 OG1 THR A 57 6.104 12.961 -2.689 1.00 0.00 O ATOM 798 CG2 THR A 57 6.207 15.244 -3.310 1.00 0.00 C ATOM 0 H THR A 57 3.589 12.072 -4.785 1.00 0.00 H new ATOM 0 HA THR A 57 3.702 14.334 -2.946 1.00 0.00 H new ATOM 0 HB THR A 57 6.052 13.610 -4.662 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.009 12.046 -3.027 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.293 15.197 -3.231 1.00 0.00 H new ATOM 0 HG22 THR A 57 5.930 15.964 -4.080 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.786 15.556 -2.354 1.00 0.00 H new ATOM 803 N GLN A 58 2.688 15.431 -4.927 1.00 0.00 N ATOM 804 CA GLN A 58 2.176 16.208 -6.050 1.00 0.00 C ATOM 805 C GLN A 58 2.031 17.679 -5.674 1.00 0.00 C ATOM 806 O GLN A 58 2.501 18.555 -6.397 1.00 99.99 O ATOM 807 CB GLN A 58 0.824 15.654 -6.510 1.00 0.00 C ATOM 808 CG GLN A 58 0.686 14.149 -6.336 1.00 0.00 C ATOM 809 CD GLN A 58 0.188 13.461 -7.592 1.00 0.00 C ATOM 810 OE1 GLN A 58 0.869 13.443 -8.617 1.00 0.00 O ATOM 811 NE2 GLN A 58 -1.008 12.889 -7.518 1.00 0.00 N ATOM 0 H GLN A 58 2.194 15.584 -4.048 1.00 0.00 H new ATOM 0 HA GLN A 58 2.892 16.128 -6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 58 0.030 16.149 -5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 58 0.678 15.904 -7.561 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.652 13.729 -6.055 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.002 13.943 -5.516 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -1.539 12.928 -6.648 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -1.396 12.411 -8.331 1.00 0.00 H new TER 818 GLN A 58