USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 489 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 ARG N :NH3+ -174:sc= -0.225 (180deg=-0.269) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -150:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 25 THR OG1 : rot -19:sc= 0.892! USER MOD Single : A 27 SER OG : rot 180:sc= 0.258 USER MOD Single : A 32 ASN : amide:sc= -1.69 X(o=-1.7,f=-1.9) USER MOD Single : A 33 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.4) USER MOD Single : A 40 LYS NZ :NH3+ 141:sc= 0.454 (180deg=-3.13!) USER MOD Single : A 42 THR OG1 : rot -5:sc= 0.553 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 33:sc= 0.449 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 20.954 6.154 28.193 1.00 99.99 N ATOM 2 CA ARG A 1 21.467 4.802 28.103 1.00 0.00 C ATOM 3 C ARG A 1 22.165 4.593 26.763 1.00 0.00 C ATOM 4 O ARG A 1 23.296 4.110 26.710 1.00 0.00 O ATOM 5 CB ARG A 1 20.155 4.013 28.147 1.00 0.00 C ATOM 6 CG ARG A 1 19.999 3.161 29.396 1.00 0.00 C ATOM 7 CD ARG A 1 19.463 3.975 30.564 1.00 0.00 C ATOM 8 NE ARG A 1 20.235 3.756 31.785 1.00 0.00 N ATOM 9 CZ ARG A 1 19.969 4.351 32.945 1.00 0.00 C ATOM 10 NH1 ARG A 1 18.952 5.198 33.048 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.721 4.097 34.008 1.00 0.00 N ATOM 0 H1 ARG A 1 20.571 6.317 29.146 1.00 99.99 H new ATOM 0 H2 ARG A 1 21.722 6.830 28.008 1.00 99.99 H new ATOM 0 H3 ARG A 1 20.200 6.287 27.490 1.00 99.99 H new ATOM 0 HA ARG A 1 22.196 4.530 28.866 1.00 0.00 H new ATOM 0 HB2 ARG A 1 19.319 4.710 28.086 1.00 0.00 H new ATOM 0 HB3 ARG A 1 20.098 3.370 27.269 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.323 2.331 29.189 1.00 0.00 H new ATOM 0 HG3 ARG A 1 20.963 2.728 29.665 1.00 0.00 H new ATOM 0 HD2 ARG A 1 19.484 5.034 30.307 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.421 3.710 30.742 1.00 0.00 H new ATOM 0 HE ARG A 1 21.023 3.110 31.746 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.369 5.396 32.235 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.754 5.651 33.940 1.00 0.00 H new ATOM 0 HH21 ARG A 1 21.503 3.446 33.936 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.517 4.553 34.897 1.00 0.00 H new ATOM 27 N ARG A 2 21.485 4.961 25.683 1.00 0.00 N ATOM 28 CA ARG A 2 22.040 4.816 24.343 1.00 0.00 C ATOM 29 C ARG A 2 22.474 6.167 23.784 1.00 0.00 C ATOM 30 O ARG A 2 23.656 6.394 23.529 1.00 0.00 O ATOM 31 CB ARG A 2 21.014 4.166 23.411 1.00 0.00 C ATOM 32 CG ARG A 2 21.326 2.716 23.081 1.00 0.00 C ATOM 33 CD ARG A 2 20.400 2.176 22.002 1.00 0.00 C ATOM 34 NE ARG A 2 21.091 1.989 20.730 1.00 0.00 N ATOM 35 CZ ARG A 2 20.605 1.270 19.720 1.00 0.00 C ATOM 36 NH1 ARG A 2 19.426 0.670 19.831 1.00 0.00 N ATOM 37 NH2 ARG A 2 21.299 1.151 18.597 1.00 0.00 N ATOM 0 H ARG A 2 20.548 5.362 25.710 1.00 0.00 H new ATOM 0 HA ARG A 2 22.918 4.173 24.407 1.00 0.00 H new ATOM 0 HB2 ARG A 2 20.029 4.221 23.874 1.00 0.00 H new ATOM 0 HB3 ARG A 2 20.963 4.738 22.485 1.00 0.00 H new ATOM 0 HG2 ARG A 2 22.361 2.632 22.749 1.00 0.00 H new ATOM 0 HG3 ARG A 2 21.230 2.109 23.981 1.00 0.00 H new ATOM 0 HD2 ARG A 2 19.979 1.225 22.329 1.00 0.00 H new ATOM 0 HD3 ARG A 2 19.566 2.863 21.863 1.00 0.00 H new ATOM 0 HE ARG A 2 22.000 2.435 20.607 1.00 0.00 H new ATOM 0 HH11 ARG A 2 18.888 0.759 20.693 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.058 0.120 19.054 1.00 0.00 H new ATOM 0 HH21 ARG A 2 22.205 1.610 18.506 1.00 0.00 H new ATOM 0 HH22 ARG A 2 20.927 0.600 17.823 1.00 0.00 H new ATOM 51 N ARG A 3 21.509 7.061 23.595 1.00 0.00 N ATOM 52 CA ARG A 3 21.793 8.390 23.065 1.00 0.00 C ATOM 53 C ARG A 3 20.814 9.421 23.619 1.00 0.00 C ATOM 54 O ARG A 3 19.840 9.783 22.960 1.00 0.00 O ATOM 55 CB ARG A 3 21.727 8.375 21.537 1.00 0.00 C ATOM 56 CG ARG A 3 22.950 7.751 20.883 1.00 0.00 C ATOM 57 CD ARG A 3 22.720 7.483 19.404 1.00 0.00 C ATOM 58 NE ARG A 3 22.048 8.599 18.738 1.00 0.00 N ATOM 59 CZ ARG A 3 20.726 8.697 18.597 1.00 0.00 C ATOM 60 NH1 ARG A 3 19.923 7.754 19.076 1.00 0.00 N ATOM 61 NH2 ARG A 3 20.205 9.746 17.974 1.00 0.00 N ATOM 0 H ARG A 3 20.525 6.890 23.801 1.00 0.00 H new ATOM 0 HA ARG A 3 22.799 8.671 23.377 1.00 0.00 H new ATOM 0 HB2 ARG A 3 20.838 7.826 21.225 1.00 0.00 H new ATOM 0 HB3 ARG A 3 21.614 9.397 21.176 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.806 8.415 21.004 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.197 6.817 21.388 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.677 7.295 18.917 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.121 6.580 19.289 1.00 0.00 H new ATOM 0 HE ARG A 3 22.627 9.348 18.358 1.00 0.00 H new ATOM 0 HH11 ARG A 3 20.316 6.945 19.557 1.00 0.00 H new ATOM 0 HH12 ARG A 3 18.913 7.839 18.963 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.816 10.475 17.604 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.194 9.824 17.865 1.00 0.00 H new ATOM 75 N HIS A 4 21.082 9.892 24.834 1.00 0.00 N ATOM 76 CA HIS A 4 20.225 10.883 25.476 1.00 0.00 C ATOM 77 C HIS A 4 20.740 12.301 25.223 1.00 0.00 C ATOM 78 O HIS A 4 20.398 13.232 25.951 1.00 0.00 O ATOM 79 CB HIS A 4 20.143 10.617 26.980 1.00 0.00 C ATOM 80 CG HIS A 4 18.743 10.594 27.510 1.00 0.00 C ATOM 81 ND1 HIS A 4 18.100 9.433 27.887 1.00 0.00 N ATOM 82 CD2 HIS A 4 17.860 11.597 27.726 1.00 0.00 C ATOM 83 CE1 HIS A 4 16.884 9.724 28.312 1.00 0.00 C ATOM 84 NE2 HIS A 4 16.713 11.029 28.224 1.00 0.00 N ATOM 0 H HIS A 4 21.885 9.603 25.393 1.00 0.00 H new ATOM 0 HA HIS A 4 19.228 10.798 25.043 1.00 0.00 H new ATOM 0 HB2 HIS A 4 20.621 9.662 27.198 1.00 0.00 H new ATOM 0 HB3 HIS A 4 20.710 11.384 27.507 1.00 0.00 H new ATOM 0 HD2 HIS A 4 18.026 12.648 27.541 1.00 0.00 H new ATOM 0 HE1 HIS A 4 16.154 9.014 28.671 1.00 0.00 H new ATOM 0 HE2 HIS A 4 15.866 11.534 28.484 1.00 0.00 H new ATOM 93 N ILE A 5 21.562 12.458 24.188 1.00 0.00 N ATOM 94 CA ILE A 5 22.117 13.761 23.842 1.00 0.00 C ATOM 95 C ILE A 5 22.039 14.003 22.339 1.00 0.00 C ATOM 96 O ILE A 5 21.436 14.975 21.886 1.00 0.00 O ATOM 97 CB ILE A 5 23.585 13.888 24.297 1.00 0.00 C ATOM 98 CG1 ILE A 5 23.727 13.476 25.765 1.00 0.00 C ATOM 99 CG2 ILE A 5 24.083 15.311 24.088 1.00 0.00 C ATOM 100 CD1 ILE A 5 24.416 12.142 25.955 1.00 0.00 C ATOM 0 H ILE A 5 21.858 11.698 23.575 1.00 0.00 H new ATOM 0 HA ILE A 5 21.520 14.510 24.363 1.00 0.00 H new ATOM 0 HB ILE A 5 24.196 13.218 23.692 1.00 0.00 H new ATOM 0 HG12 ILE A 5 24.288 14.244 26.297 1.00 0.00 H new ATOM 0 HG13 ILE A 5 22.737 13.432 26.219 1.00 0.00 H new ATOM 0 HG21 ILE A 5 25.121 15.385 24.414 1.00 0.00 H new ATOM 0 HG22 ILE A 5 24.015 15.569 23.031 1.00 0.00 H new ATOM 0 HG23 ILE A 5 23.470 16.000 24.669 1.00 0.00 H new ATOM 0 HD11 ILE A 5 24.482 11.915 27.019 1.00 0.00 H new ATOM 0 HD12 ILE A 5 23.844 11.362 25.452 1.00 0.00 H new ATOM 0 HD13 ILE A 5 25.419 12.187 25.531 1.00 0.00 H new ATOM 112 N VAL A 6 22.647 13.104 21.569 1.00 0.00 N ATOM 113 CA VAL A 6 22.640 13.211 20.115 1.00 0.00 C ATOM 114 C VAL A 6 21.212 13.197 19.580 1.00 0.00 C ATOM 115 O VAL A 6 20.645 12.134 19.328 1.00 0.00 O ATOM 116 CB VAL A 6 23.435 12.061 19.466 1.00 0.00 C ATOM 117 CG1 VAL A 6 23.444 12.193 17.950 1.00 0.00 C ATOM 118 CG2 VAL A 6 24.855 12.017 20.015 1.00 0.00 C ATOM 0 H VAL A 6 23.151 12.293 21.929 1.00 0.00 H new ATOM 0 HA VAL A 6 23.115 14.158 19.857 1.00 0.00 H new ATOM 0 HB VAL A 6 22.942 11.122 19.717 1.00 0.00 H new ATOM 0 HG11 VAL A 6 24.011 11.369 17.516 1.00 0.00 H new ATOM 0 HG12 VAL A 6 22.420 12.165 17.576 1.00 0.00 H new ATOM 0 HG13 VAL A 6 23.907 13.139 17.670 1.00 0.00 H new ATOM 0 HG21 VAL A 6 25.401 11.199 19.546 1.00 0.00 H new ATOM 0 HG22 VAL A 6 25.358 12.960 19.800 1.00 0.00 H new ATOM 0 HG23 VAL A 6 24.824 11.861 21.093 1.00 0.00 H new ATOM 128 N ARG A 7 20.631 14.382 19.416 1.00 0.00 N ATOM 129 CA ARG A 7 19.265 14.494 18.918 1.00 0.00 C ATOM 130 C ARG A 7 19.185 15.421 17.708 1.00 0.00 C ATOM 131 O ARG A 7 19.005 14.967 16.581 1.00 0.00 O ATOM 132 CB ARG A 7 18.336 14.998 20.027 1.00 0.00 C ATOM 133 CG ARG A 7 17.013 14.253 20.096 1.00 0.00 C ATOM 134 CD ARG A 7 17.204 12.813 20.547 1.00 0.00 C ATOM 135 NE ARG A 7 16.679 11.859 19.571 1.00 0.00 N ATOM 136 CZ ARG A 7 15.384 11.597 19.414 1.00 0.00 C ATOM 137 NH1 ARG A 7 14.479 12.212 20.165 1.00 0.00 N ATOM 138 NH2 ARG A 7 14.993 10.716 18.503 1.00 0.00 N ATOM 0 H ARG A 7 21.083 15.274 19.620 1.00 0.00 H new ATOM 0 HA ARG A 7 18.944 13.501 18.603 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.846 14.907 20.986 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.139 16.059 19.871 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.342 14.765 20.786 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.535 14.268 19.117 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.265 12.621 20.707 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.705 12.664 21.504 1.00 0.00 H new ATOM 0 HE ARG A 7 17.344 11.366 18.976 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.775 12.890 20.867 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.488 12.007 20.040 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.685 10.240 17.924 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.001 10.514 18.382 1.00 0.00 H new ATOM 152 N LYS A 8 19.320 16.722 17.946 1.00 0.00 N ATOM 153 CA LYS A 8 19.255 17.705 16.868 1.00 0.00 C ATOM 154 C LYS A 8 20.208 17.349 15.730 1.00 0.00 C ATOM 155 O LYS A 8 19.893 17.555 14.558 1.00 0.00 O ATOM 156 CB LYS A 8 19.579 19.104 17.401 1.00 0.00 C ATOM 157 CG LYS A 8 20.787 19.146 18.324 1.00 0.00 C ATOM 158 CD LYS A 8 20.475 19.876 19.619 1.00 0.00 C ATOM 159 CE LYS A 8 21.449 19.494 20.723 1.00 0.00 C ATOM 160 NZ LYS A 8 20.813 19.551 22.068 1.00 0.00 N ATOM 0 H LYS A 8 19.475 17.120 18.872 1.00 0.00 H new ATOM 0 HA LYS A 8 18.238 17.697 16.475 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.755 19.772 16.558 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.711 19.488 17.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.111 18.129 18.547 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.616 19.640 17.817 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.518 20.952 19.451 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.458 19.643 19.933 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.826 18.488 20.542 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.307 20.165 20.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.509 19.284 22.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.475 20.517 22.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.009 18.892 22.100 1.00 0.00 H new ATOM 174 N ARG A 9 21.376 16.825 16.081 1.00 0.00 N ATOM 175 CA ARG A 9 22.377 16.453 15.088 1.00 0.00 C ATOM 176 C ARG A 9 21.971 15.199 14.318 1.00 0.00 C ATOM 177 O ARG A 9 22.403 14.991 13.185 1.00 0.00 O ATOM 178 CB ARG A 9 23.729 16.233 15.763 1.00 0.00 C ATOM 179 CG ARG A 9 23.722 15.126 16.803 1.00 0.00 C ATOM 180 CD ARG A 9 24.982 15.150 17.654 1.00 0.00 C ATOM 181 NE ARG A 9 24.921 16.172 18.697 1.00 0.00 N ATOM 182 CZ ARG A 9 25.388 17.412 18.557 1.00 0.00 C ATOM 183 NH1 ARG A 9 25.940 17.801 17.414 1.00 0.00 N ATOM 184 NH2 ARG A 9 25.297 18.270 19.564 1.00 0.00 N ATOM 0 H ARG A 9 21.654 16.648 17.046 1.00 0.00 H new ATOM 0 HA ARG A 9 22.454 17.273 14.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.471 15.998 15.000 1.00 0.00 H new ATOM 0 HB3 ARG A 9 24.043 17.163 16.238 1.00 0.00 H new ATOM 0 HG2 ARG A 9 22.847 15.234 17.444 1.00 0.00 H new ATOM 0 HG3 ARG A 9 23.636 14.160 16.306 1.00 0.00 H new ATOM 0 HD2 ARG A 9 25.128 14.172 18.113 1.00 0.00 H new ATOM 0 HD3 ARG A 9 25.846 15.335 17.016 1.00 0.00 H new ATOM 0 HE ARG A 9 24.494 15.920 19.588 1.00 0.00 H new ATOM 0 HH11 ARG A 9 26.009 17.148 16.633 1.00 0.00 H new ATOM 0 HH12 ARG A 9 26.295 18.752 17.317 1.00 0.00 H new ATOM 0 HH21 ARG A 9 24.870 17.980 20.444 1.00 0.00 H new ATOM 0 HH22 ARG A 9 25.654 19.220 19.459 1.00 0.00 H new ATOM 198 N THR A 10 21.140 14.364 14.935 1.00 0.00 N ATOM 199 CA THR A 10 20.685 13.137 14.295 1.00 0.00 C ATOM 200 C THR A 10 19.572 13.434 13.294 1.00 0.00 C ATOM 201 O THR A 10 19.579 12.932 12.172 1.00 0.00 O ATOM 202 CB THR A 10 20.211 12.133 15.350 1.00 0.00 C ATOM 203 OG1 THR A 10 20.668 10.828 15.044 1.00 0.00 O ATOM 204 CG2 THR A 10 18.705 12.069 15.499 1.00 0.00 C ATOM 0 H THR A 10 20.770 14.515 15.873 1.00 0.00 H new ATOM 0 HA THR A 10 21.521 12.698 13.751 1.00 0.00 H new ATOM 0 HB THR A 10 20.633 12.492 16.289 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.028 10.169 15.385 1.00 0.00 H new ATOM 0 HG21 THR A 10 18.446 11.337 16.264 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.326 13.048 15.791 1.00 0.00 H new ATOM 0 HG23 THR A 10 18.258 11.776 14.549 1.00 0.00 H new ATOM 212 N LEU A 11 18.622 14.269 13.707 1.00 0.00 N ATOM 213 CA LEU A 11 17.511 14.647 12.841 1.00 0.00 C ATOM 214 C LEU A 11 18.018 15.325 11.571 1.00 0.00 C ATOM 215 O LEU A 11 17.249 15.574 10.644 1.00 0.00 O ATOM 216 CB LEU A 11 16.557 15.591 13.577 1.00 0.00 C ATOM 217 CG LEU A 11 15.512 14.908 14.459 1.00 0.00 C ATOM 218 CD1 LEU A 11 16.189 14.100 15.552 1.00 0.00 C ATOM 219 CD2 LEU A 11 14.570 15.939 15.062 1.00 0.00 C ATOM 0 H LEU A 11 18.600 14.695 14.633 1.00 0.00 H new ATOM 0 HA LEU A 11 16.977 13.737 12.566 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.147 16.266 14.197 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.040 16.206 12.840 1.00 0.00 H new ATOM 0 HG LEU A 11 14.926 14.228 13.840 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.432 13.620 16.172 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.825 13.338 15.101 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.797 14.761 16.169 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.832 15.436 15.687 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.141 16.642 15.669 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.061 16.478 14.263 1.00 0.00 H new ATOM 231 N ARG A 12 19.314 15.627 11.539 1.00 0.00 N ATOM 232 CA ARG A 12 19.917 16.279 10.390 1.00 0.00 C ATOM 233 C ARG A 12 20.350 15.268 9.334 1.00 0.00 C ATOM 234 O ARG A 12 20.471 15.608 8.158 1.00 0.00 O ATOM 235 CB ARG A 12 21.111 17.123 10.839 1.00 0.00 C ATOM 236 CG ARG A 12 20.862 18.619 10.763 1.00 0.00 C ATOM 237 CD ARG A 12 22.024 19.410 11.343 1.00 0.00 C ATOM 238 NE ARG A 12 23.076 19.645 10.355 1.00 0.00 N ATOM 239 CZ ARG A 12 24.061 18.787 10.096 1.00 0.00 C ATOM 240 NH1 ARG A 12 24.146 17.637 10.756 1.00 0.00 N ATOM 241 NH2 ARG A 12 24.968 19.081 9.174 1.00 0.00 N ATOM 0 H ARG A 12 19.964 15.428 12.300 1.00 0.00 H new ATOM 0 HA ARG A 12 19.166 16.927 9.937 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.367 16.858 11.865 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.974 16.875 10.220 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.705 18.910 9.724 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.948 18.864 11.304 1.00 0.00 H new ATOM 0 HD2 ARG A 12 21.660 20.366 11.719 1.00 0.00 H new ATOM 0 HD3 ARG A 12 22.440 18.871 12.194 1.00 0.00 H new ATOM 0 HE ARG A 12 23.054 20.520 9.832 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.453 17.405 11.468 1.00 0.00 H new ATOM 0 HH12 ARG A 12 24.904 16.986 10.551 1.00 0.00 H new ATOM 0 HH21 ARG A 12 24.910 19.963 8.665 1.00 0.00 H new ATOM 0 HH22 ARG A 12 25.723 18.425 8.974 1.00 0.00 H new ATOM 255 N ARG A 13 20.566 14.023 9.746 1.00 0.00 N ATOM 256 CA ARG A 13 20.961 12.979 8.807 1.00 0.00 C ATOM 257 C ARG A 13 19.727 12.446 8.093 1.00 0.00 C ATOM 258 O ARG A 13 19.764 12.128 6.905 1.00 0.00 O ATOM 259 CB ARG A 13 21.714 11.849 9.526 1.00 0.00 C ATOM 260 CG ARG A 13 20.818 10.834 10.227 1.00 0.00 C ATOM 261 CD ARG A 13 21.577 9.559 10.558 1.00 0.00 C ATOM 262 NE ARG A 13 20.755 8.367 10.363 1.00 0.00 N ATOM 263 CZ ARG A 13 21.250 7.138 10.227 1.00 0.00 C ATOM 264 NH1 ARG A 13 22.561 6.935 10.265 1.00 0.00 N ATOM 265 NH2 ARG A 13 20.432 6.109 10.053 1.00 0.00 N ATOM 0 H ARG A 13 20.475 13.714 10.714 1.00 0.00 H new ATOM 0 HA ARG A 13 21.641 13.404 8.069 1.00 0.00 H new ATOM 0 HB2 ARG A 13 22.335 11.325 8.800 1.00 0.00 H new ATOM 0 HB3 ARG A 13 22.387 12.289 10.262 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.419 11.270 11.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.966 10.597 9.590 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.466 9.493 9.931 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.919 9.599 11.592 1.00 0.00 H new ATOM 0 HE ARG A 13 19.742 8.483 10.329 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.195 7.722 10.399 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.934 5.992 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.423 6.259 10.023 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.811 5.168 9.949 1.00 0.00 H new ATOM 279 N LEU A 14 18.630 12.369 8.836 1.00 0.00 N ATOM 280 CA LEU A 14 17.367 11.894 8.294 1.00 0.00 C ATOM 281 C LEU A 14 16.849 12.856 7.229 1.00 0.00 C ATOM 282 O LEU A 14 16.548 12.451 6.106 1.00 0.00 O ATOM 283 CB LEU A 14 16.331 11.741 9.410 1.00 0.00 C ATOM 284 CG LEU A 14 15.352 10.580 9.229 1.00 0.00 C ATOM 285 CD1 LEU A 14 14.411 10.486 10.421 1.00 0.00 C ATOM 286 CD2 LEU A 14 14.565 10.742 7.938 1.00 0.00 C ATOM 0 H LEU A 14 18.592 12.631 9.821 1.00 0.00 H new ATOM 0 HA LEU A 14 17.535 10.920 7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.855 11.610 10.356 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.762 12.668 9.486 1.00 0.00 H new ATOM 0 HG LEU A 14 15.923 9.654 9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.721 9.655 10.275 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.990 10.322 11.330 1.00 0.00 H new ATOM 0 HD13 LEU A 14 13.846 11.414 10.513 1.00 0.00 H new ATOM 0 HD21 LEU A 14 13.874 9.907 7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.004 11.676 7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.253 10.760 7.092 1.00 0.00 H new ATOM 298 N LEU A 15 16.744 14.133 7.592 1.00 0.00 N ATOM 299 CA LEU A 15 16.257 15.149 6.666 1.00 0.00 C ATOM 300 C LEU A 15 17.204 15.322 5.480 1.00 0.00 C ATOM 301 O LEU A 15 16.786 15.732 4.400 1.00 0.00 O ATOM 302 CB LEU A 15 16.059 16.489 7.381 1.00 0.00 C ATOM 303 CG LEU A 15 17.268 17.013 8.159 1.00 0.00 C ATOM 304 CD1 LEU A 15 18.216 17.767 7.237 1.00 0.00 C ATOM 305 CD2 LEU A 15 16.812 17.909 9.302 1.00 0.00 C ATOM 0 H LEU A 15 16.989 14.486 8.517 1.00 0.00 H new ATOM 0 HA LEU A 15 15.294 14.809 6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 15 15.776 17.236 6.640 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.221 16.391 8.071 1.00 0.00 H new ATOM 0 HG LEU A 15 17.805 16.161 8.576 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.069 18.131 7.810 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.566 17.099 6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.693 18.612 6.789 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.682 18.275 9.847 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.253 18.755 8.901 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.173 17.340 9.978 1.00 0.00 H new ATOM 317 N GLN A 16 18.481 15.023 5.687 1.00 0.00 N ATOM 318 CA GLN A 16 19.476 15.159 4.628 1.00 0.00 C ATOM 319 C GLN A 16 19.631 13.873 3.822 1.00 0.00 C ATOM 320 O GLN A 16 20.040 13.904 2.662 1.00 0.00 O ATOM 321 CB GLN A 16 20.825 15.535 5.221 1.00 0.00 C ATOM 322 CG GLN A 16 20.967 17.015 5.541 1.00 0.00 C ATOM 323 CD GLN A 16 22.235 17.617 4.965 1.00 0.00 C ATOM 324 OE1 GLN A 16 22.518 17.478 3.776 1.00 0.00 O ATOM 325 NE2 GLN A 16 23.007 18.291 5.811 1.00 0.00 N ATOM 0 H GLN A 16 18.852 14.686 6.575 1.00 0.00 H new ATOM 0 HA GLN A 16 19.126 15.945 3.958 1.00 0.00 H new ATOM 0 HB2 GLN A 16 20.983 14.959 6.133 1.00 0.00 H new ATOM 0 HB3 GLN A 16 21.611 15.247 4.522 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.103 17.552 5.149 1.00 0.00 H new ATOM 0 HG3 GLN A 16 20.963 17.151 6.622 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.734 18.381 6.789 1.00 0.00 H new ATOM 0 HE22 GLN A 16 23.873 18.718 5.482 1.00 0.00 H new ATOM 334 N GLU A 17 19.313 12.741 4.442 1.00 0.00 N ATOM 335 CA GLU A 17 19.430 11.450 3.774 1.00 0.00 C ATOM 336 C GLU A 17 18.359 11.288 2.703 1.00 0.00 C ATOM 337 O GLU A 17 18.478 10.442 1.817 1.00 0.00 O ATOM 338 CB GLU A 17 19.326 10.312 4.792 1.00 0.00 C ATOM 339 CG GLU A 17 20.672 9.856 5.333 1.00 0.00 C ATOM 340 CD GLU A 17 20.800 8.346 5.379 1.00 0.00 C ATOM 341 OE1 GLU A 17 20.081 7.713 6.181 1.00 0.00 O ATOM 342 OE2 GLU A 17 21.619 7.795 4.614 1.00 0.00 O ATOM 0 H GLU A 17 18.973 12.691 5.403 1.00 0.00 H new ATOM 0 HA GLU A 17 20.407 11.409 3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 17 18.700 10.635 5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.824 9.464 4.326 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.467 10.266 4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.812 10.260 6.336 1.00 0.00 H new ATOM 349 N ARG A 18 17.309 12.095 2.793 1.00 0.00 N ATOM 350 CA ARG A 18 16.213 12.033 1.841 1.00 0.00 C ATOM 351 C ARG A 18 16.675 12.408 0.435 1.00 0.00 C ATOM 352 O ARG A 18 16.316 11.751 -0.541 1.00 0.00 O ATOM 353 CB ARG A 18 15.078 12.951 2.299 1.00 0.00 C ATOM 354 CG ARG A 18 15.476 14.409 2.466 1.00 0.00 C ATOM 355 CD ARG A 18 14.835 15.299 1.414 1.00 0.00 C ATOM 356 NE ARG A 18 14.101 16.412 2.014 1.00 0.00 N ATOM 357 CZ ARG A 18 13.166 17.113 1.376 1.00 0.00 C ATOM 358 NH1 ARG A 18 12.850 16.825 0.120 1.00 0.00 N ATOM 359 NH2 ARG A 18 12.545 18.106 1.997 1.00 0.00 N ATOM 0 H ARG A 18 17.196 12.802 3.520 1.00 0.00 H new ATOM 0 HA ARG A 18 15.849 11.006 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.264 12.890 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 18 14.690 12.582 3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.184 14.753 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 18 16.561 14.498 2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.606 15.689 0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.157 14.706 0.801 1.00 0.00 H new ATOM 0 HE ARG A 18 14.318 16.666 2.978 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.324 16.062 -0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.133 17.366 -0.362 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.784 18.332 2.963 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.829 18.644 1.509 1.00 0.00 H new ATOM 373 N GLU A 19 17.477 13.462 0.339 1.00 0.00 N ATOM 374 CA GLU A 19 17.998 13.923 -0.945 1.00 0.00 C ATOM 375 C GLU A 19 16.901 14.050 -2.002 1.00 0.00 C ATOM 376 O GLU A 19 17.183 14.047 -3.200 1.00 0.00 O ATOM 377 CB GLU A 19 19.083 12.971 -1.442 1.00 0.00 C ATOM 378 CG GLU A 19 20.103 13.645 -2.340 1.00 0.00 C ATOM 379 CD GLU A 19 21.014 12.656 -3.037 1.00 0.00 C ATOM 380 OE1 GLU A 19 20.637 11.470 -3.139 1.00 0.00 O ATOM 381 OE2 GLU A 19 22.107 13.066 -3.483 1.00 0.00 O ATOM 0 H GLU A 19 17.783 14.017 1.139 1.00 0.00 H new ATOM 0 HA GLU A 19 18.420 14.915 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 19 19.595 12.535 -0.584 1.00 0.00 H new ATOM 0 HB3 GLU A 19 18.616 12.150 -1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 19 19.583 14.243 -3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 19 20.706 14.332 -1.746 1.00 0.00 H new ATOM 388 N LEU A 20 15.653 14.166 -1.560 1.00 0.00 N ATOM 389 CA LEU A 20 14.526 14.301 -2.478 1.00 0.00 C ATOM 390 C LEU A 20 14.404 13.086 -3.402 1.00 0.00 C ATOM 391 O LEU A 20 13.684 13.127 -4.398 1.00 0.00 O ATOM 392 CB LEU A 20 14.680 15.582 -3.306 1.00 0.00 C ATOM 393 CG LEU A 20 13.591 15.827 -4.354 1.00 0.00 C ATOM 394 CD1 LEU A 20 12.213 15.513 -3.790 1.00 0.00 C ATOM 395 CD2 LEU A 20 13.649 17.264 -4.851 1.00 0.00 C ATOM 0 H LEU A 20 15.396 14.169 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 20 13.613 14.359 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.702 16.433 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.645 15.553 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 20 13.772 15.159 -5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.457 15.695 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.175 14.468 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.019 16.151 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.869 17.423 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.496 17.945 -4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.624 17.455 -5.300 1.00 0.00 H new ATOM 407 N VAL A 21 15.108 12.004 -3.070 1.00 0.00 N ATOM 408 CA VAL A 21 15.063 10.793 -3.883 1.00 0.00 C ATOM 409 C VAL A 21 14.244 9.691 -3.211 1.00 0.00 C ATOM 410 O VAL A 21 13.616 8.877 -3.887 1.00 0.00 O ATOM 411 CB VAL A 21 16.479 10.261 -4.185 1.00 0.00 C ATOM 412 CG1 VAL A 21 17.182 9.830 -2.905 1.00 0.00 C ATOM 413 CG2 VAL A 21 16.416 9.112 -5.180 1.00 0.00 C ATOM 0 H VAL A 21 15.711 11.943 -2.250 1.00 0.00 H new ATOM 0 HA VAL A 21 14.580 11.069 -4.820 1.00 0.00 H new ATOM 0 HB VAL A 21 17.059 11.069 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 21 18.178 9.459 -3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 21 17.265 10.682 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 21 16.607 9.040 -2.422 1.00 0.00 H new ATOM 0 HG21 VAL A 21 17.424 8.749 -5.381 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.816 8.303 -4.764 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.963 9.459 -6.109 1.00 0.00 H new ATOM 423 N GLU A 22 14.257 9.666 -1.879 1.00 0.00 N ATOM 424 CA GLU A 22 13.518 8.660 -1.124 1.00 0.00 C ATOM 425 C GLU A 22 14.110 7.273 -1.356 1.00 0.00 C ATOM 426 O GLU A 22 13.488 6.419 -1.989 1.00 0.00 O ATOM 427 CB GLU A 22 12.037 8.673 -1.513 1.00 0.00 C ATOM 428 CG GLU A 22 11.386 10.041 -1.385 1.00 0.00 C ATOM 429 CD GLU A 22 11.499 10.862 -2.653 1.00 0.00 C ATOM 430 OE1 GLU A 22 11.537 10.262 -3.748 1.00 0.00 O ATOM 431 OE2 GLU A 22 11.549 12.106 -2.553 1.00 0.00 O ATOM 0 H GLU A 22 14.772 10.332 -1.302 1.00 0.00 H new ATOM 0 HA GLU A 22 13.601 8.902 -0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.937 8.327 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.499 7.963 -0.885 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.334 9.916 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.850 10.585 -0.562 1.00 0.00 H new ATOM 438 N PRO A 23 15.329 7.030 -0.845 1.00 0.00 N ATOM 439 CA PRO A 23 16.007 5.740 -1.000 1.00 0.00 C ATOM 440 C PRO A 23 15.218 4.593 -0.382 1.00 0.00 C ATOM 441 O PRO A 23 15.205 3.481 -0.909 1.00 0.00 O ATOM 442 CB PRO A 23 17.338 5.931 -0.263 1.00 0.00 C ATOM 443 CG PRO A 23 17.128 7.107 0.629 1.00 0.00 C ATOM 444 CD PRO A 23 16.140 7.990 -0.079 1.00 0.00 C ATOM 0 HA PRO A 23 16.126 5.474 -2.050 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.600 5.043 0.312 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.154 6.109 -0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.747 6.796 1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.065 7.634 0.807 1.00 0.00 H new ATOM 0 HD2 PRO A 23 15.533 8.561 0.624 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.636 8.710 -0.730 1.00 0.00 H new ATOM 452 N LEU A 24 14.557 4.873 0.736 1.00 0.00 N ATOM 453 CA LEU A 24 13.761 3.862 1.421 1.00 0.00 C ATOM 454 C LEU A 24 12.318 4.320 1.575 1.00 0.00 C ATOM 455 O LEU A 24 12.049 5.400 2.104 1.00 0.00 O ATOM 456 CB LEU A 24 14.358 3.537 2.793 1.00 0.00 C ATOM 457 CG LEU A 24 14.263 4.655 3.836 1.00 0.00 C ATOM 458 CD1 LEU A 24 14.604 4.119 5.218 1.00 0.00 C ATOM 459 CD2 LEU A 24 15.185 5.808 3.470 1.00 0.00 C ATOM 0 H LEU A 24 14.557 5.789 1.186 1.00 0.00 H new ATOM 0 HA LEU A 24 13.775 2.958 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 24 13.857 2.653 3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.408 3.276 2.660 1.00 0.00 H new ATOM 0 HG LEU A 24 13.239 5.027 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 24 14.532 4.925 5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 24 13.905 3.325 5.483 1.00 0.00 H new ATOM 0 HD13 LEU A 24 15.619 3.722 5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 24 15.103 6.592 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 24 16.214 5.451 3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.899 6.208 2.497 1.00 0.00 H new ATOM 471 N THR A 25 11.392 3.496 1.104 1.00 0.00 N ATOM 472 CA THR A 25 9.973 3.819 1.187 1.00 0.00 C ATOM 473 C THR A 25 9.125 2.548 1.234 1.00 0.00 C ATOM 474 O THR A 25 9.085 1.785 0.268 1.00 0.00 O ATOM 475 CB THR A 25 9.550 4.688 -0.005 1.00 0.00 C ATOM 476 OG1 THR A 25 9.086 3.885 -1.077 1.00 0.00 O ATOM 477 CG2 THR A 25 10.660 5.569 -0.543 1.00 0.00 C ATOM 0 H THR A 25 11.597 2.600 0.661 1.00 0.00 H new ATOM 0 HA THR A 25 9.809 4.378 2.108 1.00 0.00 H new ATOM 0 HB THR A 25 8.759 5.329 0.384 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.408 2.967 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.286 6.153 -1.384 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.003 6.242 0.243 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.490 4.946 -0.875 1.00 0.00 H new ATOM 485 N PRO A 26 8.431 2.299 2.361 1.00 0.00 N ATOM 486 CA PRO A 26 7.585 1.111 2.519 1.00 0.00 C ATOM 487 C PRO A 26 6.546 0.987 1.409 1.00 0.00 C ATOM 488 O PRO A 26 6.298 -0.104 0.897 1.00 0.00 O ATOM 489 CB PRO A 26 6.898 1.333 3.870 1.00 0.00 C ATOM 490 CG PRO A 26 7.799 2.261 4.608 1.00 0.00 C ATOM 491 CD PRO A 26 8.417 3.150 3.566 1.00 0.00 C ATOM 0 HA PRO A 26 8.167 0.191 2.470 1.00 0.00 H new ATOM 0 HB2 PRO A 26 5.905 1.764 3.743 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.771 0.394 4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.242 2.846 5.340 1.00 0.00 H new ATOM 0 HG3 PRO A 26 8.564 1.710 5.155 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.832 4.057 3.412 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.422 3.464 3.849 1.00 0.00 H new ATOM 499 N SER A 27 5.940 2.112 1.044 1.00 0.00 N ATOM 500 CA SER A 27 4.926 2.129 -0.004 1.00 0.00 C ATOM 501 C SER A 27 5.539 1.798 -1.363 1.00 0.00 C ATOM 502 O SER A 27 5.429 0.671 -1.846 1.00 0.00 O ATOM 503 CB SER A 27 4.240 3.495 -0.058 1.00 0.00 C ATOM 504 OG SER A 27 5.175 4.525 -0.327 1.00 0.00 O ATOM 0 H SER A 27 6.133 3.024 1.458 1.00 0.00 H new ATOM 0 HA SER A 27 4.183 1.367 0.233 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.470 3.488 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.740 3.692 0.890 1.00 0.00 H new ATOM 0 HG SER A 27 4.711 5.388 -0.358 1.00 0.00 H new ATOM 510 N GLY A 28 6.184 2.786 -1.975 1.00 0.00 N ATOM 511 CA GLY A 28 6.804 2.579 -3.270 1.00 0.00 C ATOM 512 C GLY A 28 7.273 3.878 -3.893 1.00 0.00 C ATOM 513 O GLY A 28 6.497 4.824 -4.026 1.00 0.00 O ATOM 0 H GLY A 28 6.288 3.727 -1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.652 1.903 -3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.093 2.093 -3.938 1.00 0.00 H new ATOM 517 N GLU A 29 8.547 3.928 -4.270 1.00 0.00 N ATOM 518 CA GLU A 29 9.124 5.126 -4.877 1.00 0.00 C ATOM 519 C GLU A 29 9.301 6.232 -3.838 1.00 0.00 C ATOM 520 O GLU A 29 10.413 6.704 -3.607 1.00 0.00 O ATOM 521 CB GLU A 29 8.250 5.622 -6.034 1.00 0.00 C ATOM 522 CG GLU A 29 8.941 5.555 -7.387 1.00 0.00 C ATOM 523 CD GLU A 29 9.010 4.144 -7.935 1.00 0.00 C ATOM 524 OE1 GLU A 29 7.961 3.467 -7.966 1.00 0.00 O ATOM 525 OE2 GLU A 29 10.113 3.715 -8.335 1.00 0.00 O ATOM 0 H GLU A 29 9.201 3.152 -4.166 1.00 0.00 H new ATOM 0 HA GLU A 29 10.106 4.862 -5.270 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.338 5.027 -6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.951 6.652 -5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.409 6.190 -8.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.951 5.956 -7.296 1.00 0.00 H new ATOM 532 N ALA A 30 8.199 6.640 -3.215 1.00 0.00 N ATOM 533 CA ALA A 30 8.238 7.689 -2.203 1.00 0.00 C ATOM 534 C ALA A 30 6.945 7.714 -1.394 1.00 0.00 C ATOM 535 O ALA A 30 5.936 7.139 -1.803 1.00 0.00 O ATOM 536 CB ALA A 30 8.485 9.040 -2.854 1.00 0.00 C ATOM 0 H ALA A 30 7.269 6.260 -3.393 1.00 0.00 H new ATOM 0 HA ALA A 30 9.060 7.474 -1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.512 9.814 -2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.438 9.020 -3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.683 9.256 -3.560 1.00 0.00 H new ATOM 542 N PRO A 31 6.955 8.382 -0.227 1.00 0.00 N ATOM 543 CA PRO A 31 5.777 8.475 0.635 1.00 0.00 C ATOM 544 C PRO A 31 4.760 9.489 0.120 1.00 0.00 C ATOM 545 O PRO A 31 3.570 9.191 0.023 1.00 0.00 O ATOM 546 CB PRO A 31 6.360 8.929 1.973 1.00 0.00 C ATOM 547 CG PRO A 31 7.589 9.694 1.617 1.00 0.00 C ATOM 548 CD PRO A 31 8.118 9.092 0.341 1.00 0.00 C ATOM 0 HA PRO A 31 5.231 7.533 0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.653 9.551 2.521 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.596 8.077 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.361 10.751 1.481 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.331 9.628 2.413 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.488 9.859 -0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.946 8.411 0.534 1.00 0.00 H new ATOM 556 N ASN A 32 5.238 10.689 -0.198 1.00 0.00 N ATOM 557 CA ASN A 32 4.376 11.762 -0.695 1.00 0.00 C ATOM 558 C ASN A 32 3.383 11.253 -1.739 1.00 0.00 C ATOM 559 O ASN A 32 2.181 11.481 -1.623 1.00 0.00 O ATOM 560 CB ASN A 32 5.224 12.887 -1.290 1.00 0.00 C ATOM 561 CG ASN A 32 4.400 14.112 -1.635 1.00 0.00 C ATOM 562 OD1 ASN A 32 4.381 14.558 -2.782 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.715 14.664 -0.640 1.00 0.00 N ATOM 0 H ASN A 32 6.222 10.945 -0.120 1.00 0.00 H new ATOM 0 HA ASN A 32 3.806 12.144 0.152 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.003 13.165 -0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.725 12.525 -2.188 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.144 15.491 -0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.760 14.260 0.296 1.00 0.00 H new ATOM 570 N GLN A 33 3.893 10.564 -2.758 1.00 0.00 N ATOM 571 CA GLN A 33 3.040 10.031 -3.817 1.00 0.00 C ATOM 572 C GLN A 33 1.938 9.147 -3.244 1.00 0.00 C ATOM 573 O GLN A 33 0.868 9.015 -3.837 1.00 0.00 O ATOM 574 CB GLN A 33 3.863 9.246 -4.833 1.00 0.00 C ATOM 575 CG GLN A 33 4.507 7.996 -4.260 1.00 0.00 C ATOM 576 CD GLN A 33 3.767 6.729 -4.645 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.386 6.545 -5.800 1.00 0.00 O ATOM 578 NE2 GLN A 33 3.561 5.846 -3.673 1.00 0.00 N ATOM 0 H GLN A 33 4.886 10.363 -2.872 1.00 0.00 H new ATOM 0 HA GLN A 33 2.575 10.878 -4.322 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.221 8.964 -5.667 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.642 9.894 -5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.538 7.930 -4.609 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.543 8.076 -3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.895 6.040 -2.729 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.069 4.975 -3.871 1.00 0.00 H new ATOM 587 N ALA A 34 2.194 8.566 -2.078 1.00 0.00 N ATOM 588 CA ALA A 34 1.207 7.727 -1.423 1.00 0.00 C ATOM 589 C ALA A 34 0.030 8.586 -1.005 1.00 0.00 C ATOM 590 O ALA A 34 -1.096 8.378 -1.453 1.00 0.00 O ATOM 591 CB ALA A 34 1.816 7.022 -0.221 1.00 0.00 C ATOM 0 H ALA A 34 3.074 8.662 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 34 0.864 6.959 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.060 6.398 0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.648 6.398 -0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.177 7.764 0.492 1.00 0.00 H new ATOM 597 N LEU A 35 0.316 9.582 -0.172 1.00 0.00 N ATOM 598 CA LEU A 35 -0.702 10.515 0.285 1.00 0.00 C ATOM 599 C LEU A 35 -1.245 11.304 -0.902 1.00 0.00 C ATOM 600 O LEU A 35 -2.407 11.713 -0.917 1.00 0.00 O ATOM 601 CB LEU A 35 -0.117 11.473 1.324 1.00 0.00 C ATOM 602 CG LEU A 35 0.765 10.813 2.388 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.083 11.562 2.533 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.038 10.753 3.723 1.00 0.00 C ATOM 0 H LEU A 35 1.249 9.762 0.200 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.514 9.954 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.470 12.232 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.937 11.989 1.823 1.00 0.00 H new ATOM 0 HG LEU A 35 0.982 9.794 2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.695 11.077 3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.613 11.553 1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.885 12.592 2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.680 10.281 4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.211 11.763 4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.877 10.172 3.613 1.00 0.00 H new ATOM 616 N LEU A 36 -0.380 11.518 -1.889 1.00 0.00 N ATOM 617 CA LEU A 36 -0.740 12.266 -3.085 1.00 0.00 C ATOM 618 C LEU A 36 -1.925 11.637 -3.816 1.00 0.00 C ATOM 619 O LEU A 36 -2.842 12.342 -4.231 1.00 0.00 O ATOM 620 CB LEU A 36 0.465 12.383 -4.024 1.00 0.00 C ATOM 621 CG LEU A 36 0.959 13.811 -4.259 1.00 0.00 C ATOM 622 CD1 LEU A 36 -0.079 14.617 -5.024 1.00 0.00 C ATOM 623 CD2 LEU A 36 1.290 14.485 -2.935 1.00 0.00 C ATOM 0 H LEU A 36 0.582 11.180 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.043 13.264 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.285 11.793 -3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.203 11.941 -4.985 1.00 0.00 H new ATOM 0 HG LEU A 36 1.868 13.766 -4.859 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.291 15.630 -5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.267 14.145 -5.989 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.006 14.654 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.640 15.500 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.397 14.518 -2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.070 13.920 -2.424 1.00 0.00 H new ATOM 635 N ARG A 37 -1.896 10.322 -4.021 1.00 0.00 N ATOM 636 CA ARG A 37 -2.974 9.656 -4.748 1.00 0.00 C ATOM 637 C ARG A 37 -3.910 8.855 -3.851 1.00 0.00 C ATOM 638 O ARG A 37 -4.989 8.473 -4.297 1.00 0.00 O ATOM 639 CB ARG A 37 -2.393 8.746 -5.832 1.00 0.00 C ATOM 640 CG ARG A 37 -1.276 7.843 -5.337 1.00 0.00 C ATOM 641 CD ARG A 37 -1.372 6.454 -5.946 1.00 0.00 C ATOM 642 NE ARG A 37 -0.340 5.557 -5.431 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.374 4.234 -5.564 1.00 0.00 C ATOM 644 NH1 ARG A 37 -1.386 3.649 -6.193 1.00 0.00 N ATOM 645 NH2 ARG A 37 0.606 3.491 -5.067 1.00 0.00 N ATOM 0 H ARG A 37 -1.150 9.705 -3.700 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.574 10.447 -5.198 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.192 8.129 -6.243 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.015 9.363 -6.648 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.312 8.285 -5.587 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.321 7.769 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.355 6.033 -5.736 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.281 6.526 -7.030 1.00 0.00 H new ATOM 0 HE ARG A 37 0.453 5.970 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.143 4.214 -6.577 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.407 2.634 -6.292 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.386 3.934 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.579 2.477 -5.169 1.00 0.00 H new ATOM 659 N ILE A 38 -3.537 8.598 -2.600 1.00 0.00 N ATOM 660 CA ILE A 38 -4.427 7.836 -1.723 1.00 0.00 C ATOM 661 C ILE A 38 -5.586 8.694 -1.229 1.00 0.00 C ATOM 662 O ILE A 38 -6.748 8.319 -1.365 1.00 0.00 O ATOM 663 CB ILE A 38 -3.700 7.229 -0.505 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.688 6.431 0.347 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.048 8.316 0.330 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.525 4.931 0.223 1.00 0.00 C ATOM 0 H ILE A 38 -2.656 8.893 -2.179 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.806 7.016 -2.334 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.918 6.561 -0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.566 6.716 1.392 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.704 6.702 0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.541 7.865 1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.323 8.856 -0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.811 9.008 0.686 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.259 4.432 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.677 4.633 -0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.521 4.647 0.539 1.00 0.00 H new ATOM 678 N LEU A 39 -5.269 9.854 -0.672 1.00 0.00 N ATOM 679 CA LEU A 39 -6.298 10.754 -0.180 1.00 0.00 C ATOM 680 C LEU A 39 -7.164 11.242 -1.332 1.00 0.00 C ATOM 681 O LEU A 39 -8.258 11.760 -1.124 1.00 0.00 O ATOM 682 CB LEU A 39 -5.664 11.948 0.540 1.00 0.00 C ATOM 683 CG LEU A 39 -5.436 11.757 2.041 1.00 0.00 C ATOM 684 CD1 LEU A 39 -6.720 11.322 2.728 1.00 0.00 C ATOM 685 CD2 LEU A 39 -4.329 10.743 2.283 1.00 0.00 C ATOM 0 H LEU A 39 -4.314 10.191 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.924 10.210 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.707 12.170 0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.301 12.820 0.394 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.129 12.712 2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.536 11.192 3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.486 12.083 2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.060 10.379 2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.178 10.618 3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.609 9.786 1.842 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.405 11.097 1.826 1.00 0.00 H new ATOM 697 N LYS A 40 -6.648 11.095 -2.550 1.00 0.00 N ATOM 698 CA LYS A 40 -7.352 11.541 -3.743 1.00 0.00 C ATOM 699 C LYS A 40 -8.084 10.391 -4.424 1.00 0.00 C ATOM 700 O LYS A 40 -9.199 10.560 -4.915 1.00 0.00 O ATOM 701 CB LYS A 40 -6.356 12.177 -4.712 1.00 0.00 C ATOM 702 CG LYS A 40 -5.984 13.617 -4.376 1.00 0.00 C ATOM 703 CD LYS A 40 -5.796 13.850 -2.878 1.00 0.00 C ATOM 704 CE LYS A 40 -4.333 13.778 -2.475 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.474 14.629 -3.344 1.00 0.00 N ATOM 0 H LYS A 40 -5.740 10.668 -2.734 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.099 12.277 -3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.448 11.574 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.776 12.148 -5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.064 13.880 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.762 14.284 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.200 14.826 -2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.364 13.105 -2.320 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.226 14.095 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.992 12.744 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.742 15.089 -2.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.021 14.038 -4.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.058 15.356 -3.805 1.00 0.00 H new ATOM 719 N GLU A 41 -7.458 9.221 -4.445 1.00 0.00 N ATOM 720 CA GLU A 41 -8.071 8.051 -5.066 1.00 0.00 C ATOM 721 C GLU A 41 -8.864 7.244 -4.043 1.00 0.00 C ATOM 722 O GLU A 41 -9.505 6.250 -4.384 1.00 0.00 O ATOM 723 CB GLU A 41 -7.003 7.180 -5.732 1.00 0.00 C ATOM 724 CG GLU A 41 -6.245 6.287 -4.762 1.00 0.00 C ATOM 725 CD GLU A 41 -6.672 4.835 -4.847 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.741 4.496 -4.295 1.00 0.00 O ATOM 727 OE2 GLU A 41 -5.940 4.035 -5.466 1.00 0.00 O ATOM 0 H GLU A 41 -6.535 9.056 -4.044 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.765 8.395 -5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.477 6.557 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.292 7.825 -6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.177 6.360 -4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.400 6.648 -3.745 1.00 0.00 H new ATOM 734 N THR A 42 -8.818 7.682 -2.792 1.00 0.00 N ATOM 735 CA THR A 42 -9.533 7.011 -1.721 1.00 0.00 C ATOM 736 C THR A 42 -10.259 8.024 -0.833 1.00 0.00 C ATOM 737 O THR A 42 -10.803 7.668 0.212 1.00 0.00 O ATOM 738 CB THR A 42 -8.556 6.172 -0.895 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.978 5.153 -1.691 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.194 5.507 0.304 1.00 0.00 C ATOM 0 H THR A 42 -8.290 8.503 -2.496 1.00 0.00 H new ATOM 0 HA THR A 42 -10.284 6.353 -2.158 1.00 0.00 H new ATOM 0 HB THR A 42 -7.804 6.876 -0.539 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.394 5.156 -2.578 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.443 4.929 0.842 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.608 6.268 0.965 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.992 4.843 -0.030 1.00 0.00 H new ATOM 748 N GLU A 43 -10.270 9.290 -1.260 1.00 0.00 N ATOM 749 CA GLU A 43 -10.935 10.356 -0.508 1.00 0.00 C ATOM 750 C GLU A 43 -12.302 9.906 -0.009 1.00 0.00 C ATOM 751 O GLU A 43 -12.548 9.848 1.196 1.00 0.00 O ATOM 752 CB GLU A 43 -11.106 11.610 -1.376 1.00 0.00 C ATOM 753 CG GLU A 43 -11.312 11.317 -2.856 1.00 0.00 C ATOM 754 CD GLU A 43 -12.515 12.040 -3.432 1.00 0.00 C ATOM 755 OE1 GLU A 43 -13.482 12.280 -2.678 1.00 0.00 O ATOM 756 OE2 GLU A 43 -12.490 12.365 -4.638 1.00 0.00 O ATOM 0 H GLU A 43 -9.825 9.601 -2.124 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.303 10.591 0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.958 12.181 -1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.225 12.242 -1.261 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.419 11.609 -3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.437 10.243 -2.996 1.00 0.00 H new ATOM 763 N PHE A 44 -13.189 9.600 -0.947 1.00 0.00 N ATOM 764 CA PHE A 44 -14.536 9.166 -0.613 1.00 0.00 C ATOM 765 C PHE A 44 -14.601 7.654 -0.427 1.00 0.00 C ATOM 766 O PHE A 44 -15.480 7.142 0.265 1.00 0.00 O ATOM 767 CB PHE A 44 -15.512 9.597 -1.711 1.00 0.00 C ATOM 768 CG PHE A 44 -16.957 9.447 -1.329 1.00 0.00 C ATOM 769 CD1 PHE A 44 -17.616 10.460 -0.652 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.657 8.296 -1.649 1.00 0.00 C ATOM 771 CE1 PHE A 44 -18.946 10.327 -0.300 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.987 8.156 -1.301 1.00 0.00 C ATOM 773 CZ PHE A 44 -19.633 9.174 -0.625 1.00 0.00 C ATOM 0 H PHE A 44 -12.997 9.645 -1.948 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.817 9.636 0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.320 10.639 -1.967 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -15.319 9.008 -2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.084 11.365 -0.396 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.157 7.498 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.447 11.124 0.229 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.521 7.253 -1.557 1.00 0.00 H new ATOM 0 HZ PHE A 44 -20.672 9.068 -0.352 1.00 0.00 H new ATOM 783 N LYS A 45 -13.675 6.939 -1.060 1.00 0.00 N ATOM 784 CA LYS A 45 -13.647 5.484 -0.968 1.00 0.00 C ATOM 785 C LYS A 45 -13.536 5.006 0.481 1.00 0.00 C ATOM 786 O LYS A 45 -14.312 4.159 0.923 1.00 0.00 O ATOM 787 CB LYS A 45 -12.481 4.924 -1.788 1.00 0.00 C ATOM 788 CG LYS A 45 -12.373 5.513 -3.186 1.00 0.00 C ATOM 789 CD LYS A 45 -13.688 5.415 -3.942 1.00 0.00 C ATOM 790 CE LYS A 45 -13.670 6.262 -5.205 1.00 0.00 C ATOM 791 NZ LYS A 45 -13.476 5.433 -6.427 1.00 0.00 N ATOM 0 H LYS A 45 -12.938 7.342 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.590 5.114 -1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.550 5.111 -1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.592 3.843 -1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.070 6.558 -3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.594 4.990 -3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.882 4.375 -4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.505 5.739 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.607 6.814 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.871 7.000 -5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.470 6.048 -7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -12.570 4.926 -6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.252 4.746 -6.507 1.00 0.00 H new ATOM 805 N LYS A 46 -12.553 5.531 1.207 1.00 0.00 N ATOM 806 CA LYS A 46 -12.326 5.131 2.594 1.00 0.00 C ATOM 807 C LYS A 46 -13.443 5.596 3.531 1.00 0.00 C ATOM 808 O LYS A 46 -13.831 4.868 4.444 1.00 0.00 O ATOM 809 CB LYS A 46 -10.981 5.668 3.088 1.00 0.00 C ATOM 810 CG LYS A 46 -10.812 7.168 2.900 1.00 0.00 C ATOM 811 CD LYS A 46 -10.617 7.882 4.228 1.00 0.00 C ATOM 812 CE LYS A 46 -9.179 7.777 4.709 1.00 0.00 C ATOM 813 NZ LYS A 46 -9.039 8.177 6.136 1.00 0.00 N ATOM 0 H LYS A 46 -11.901 6.234 0.859 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.319 4.041 2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.872 5.429 4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.179 5.152 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.955 7.360 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.689 7.573 2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.891 8.932 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -11.284 7.452 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.828 6.753 4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.542 8.410 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.044 8.091 6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.349 9.163 6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.626 7.557 6.730 1.00 0.00 H new ATOM 827 N ILE A 47 -13.942 6.810 3.323 1.00 0.00 N ATOM 828 CA ILE A 47 -14.992 7.343 4.186 1.00 0.00 C ATOM 829 C ILE A 47 -16.315 6.603 3.996 1.00 0.00 C ATOM 830 O ILE A 47 -16.911 6.139 4.966 1.00 0.00 O ATOM 831 CB ILE A 47 -15.198 8.862 3.984 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.839 9.158 2.626 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.869 9.591 4.120 1.00 0.00 C ATOM 834 CD1 ILE A 47 -15.910 10.636 2.297 1.00 0.00 C ATOM 0 H ILE A 47 -13.642 7.436 2.576 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.653 7.182 5.209 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.878 9.221 4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -15.272 8.648 1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -16.846 8.742 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.024 10.660 3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.457 9.415 5.114 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.172 9.221 3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.376 10.769 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.502 11.149 3.055 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -14.903 11.054 2.279 1.00 0.00 H new ATOM 846 N LYS A 48 -16.778 6.491 2.754 1.00 0.00 N ATOM 847 CA LYS A 48 -18.036 5.803 2.475 1.00 0.00 C ATOM 848 C LYS A 48 -18.026 4.399 3.074 1.00 0.00 C ATOM 849 O LYS A 48 -19.048 3.906 3.553 1.00 0.00 O ATOM 850 CB LYS A 48 -18.287 5.734 0.965 1.00 0.00 C ATOM 851 CG LYS A 48 -17.385 4.752 0.233 1.00 0.00 C ATOM 852 CD LYS A 48 -17.739 4.666 -1.243 1.00 0.00 C ATOM 853 CE LYS A 48 -17.034 3.502 -1.919 1.00 0.00 C ATOM 854 NZ LYS A 48 -16.880 3.720 -3.384 1.00 0.00 N ATOM 0 H LYS A 48 -16.306 6.864 1.930 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.844 6.370 2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.326 5.455 0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.148 6.727 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.345 5.060 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -17.474 3.765 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -18.817 4.553 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -17.464 5.597 -1.739 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -16.052 3.361 -1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -17.599 2.586 -1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.395 2.903 -3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.818 3.829 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.319 4.580 -3.550 1.00 0.00 H new ATOM 868 N VAL A 49 -16.861 3.763 3.040 1.00 0.00 N ATOM 869 CA VAL A 49 -16.700 2.416 3.574 1.00 0.00 C ATOM 870 C VAL A 49 -16.618 2.424 5.100 1.00 0.00 C ATOM 871 O VAL A 49 -17.088 1.497 5.759 1.00 0.00 O ATOM 872 CB VAL A 49 -15.433 1.743 3.010 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.289 0.326 3.545 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.461 1.743 1.490 1.00 0.00 C ATOM 0 H VAL A 49 -16.009 4.162 2.646 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.580 1.850 3.268 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.567 2.318 3.338 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.388 -0.129 3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.217 0.353 4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.158 -0.263 3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.559 1.264 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.337 1.195 1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.507 2.770 1.127 1.00 0.00 H new ATOM 884 N LEU A 50 -16.015 3.470 5.656 1.00 0.00 N ATOM 885 CA LEU A 50 -15.869 3.585 7.104 1.00 0.00 C ATOM 886 C LEU A 50 -17.148 4.116 7.745 1.00 0.00 C ATOM 887 O LEU A 50 -17.459 3.790 8.890 1.00 0.00 O ATOM 888 CB LEU A 50 -14.695 4.503 7.448 1.00 0.00 C ATOM 889 CG LEU A 50 -13.315 3.948 7.091 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.298 5.075 6.983 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.871 2.922 8.123 1.00 0.00 C ATOM 0 H LEU A 50 -15.620 4.248 5.128 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.674 2.589 7.501 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.833 5.453 6.932 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.720 4.715 8.517 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.382 3.453 6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.322 4.661 6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.610 5.773 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.232 5.599 7.937 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.887 2.537 7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.820 3.392 9.105 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.587 2.100 8.151 1.00 0.00 H new ATOM 903 N GLY A 51 -17.884 4.930 7.000 1.00 0.00 N ATOM 904 CA GLY A 51 -19.120 5.488 7.513 1.00 0.00 C ATOM 905 C GLY A 51 -20.338 4.739 7.014 1.00 0.00 C ATOM 906 O GLY A 51 -21.425 5.306 6.905 1.00 0.00 O ATOM 0 H GLY A 51 -17.647 5.214 6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.102 5.464 8.603 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.194 6.535 7.218 1.00 0.00 H new ATOM 910 N SER A 52 -20.153 3.459 6.710 1.00 0.00 N ATOM 911 CA SER A 52 -21.241 2.625 6.218 1.00 0.00 C ATOM 912 C SER A 52 -22.313 2.444 7.289 1.00 0.00 C ATOM 913 O SER A 52 -23.495 2.294 6.980 1.00 0.00 O ATOM 914 CB SER A 52 -20.707 1.260 5.779 1.00 0.00 C ATOM 915 OG SER A 52 -20.245 1.300 4.440 1.00 0.00 O ATOM 0 H SER A 52 -19.258 2.977 6.796 1.00 0.00 H new ATOM 0 HA SER A 52 -21.690 3.125 5.360 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.895 0.955 6.438 1.00 0.00 H new ATOM 0 HB3 SER A 52 -21.493 0.511 5.874 1.00 0.00 H new ATOM 0 HG SER A 52 -19.876 2.187 4.248 1.00 0.00 H new ATOM 921 N GLY A 53 -21.890 2.459 8.549 1.00 0.00 N ATOM 922 CA GLY A 53 -22.826 2.295 9.647 1.00 0.00 C ATOM 923 C GLY A 53 -22.766 0.909 10.258 1.00 0.00 C ATOM 924 O GLY A 53 -23.682 0.563 11.034 1.00 0.00 O ATOM 925 OXT GLY A 53 -21.803 0.171 9.962 1.00 0.00 O ATOM 0 H GLY A 53 -20.917 2.582 8.829 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -22.613 3.037 10.416 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -23.838 2.488 9.290 1.00 0.00 H new TER 929 GLY A 53