USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot -156:sc= 0.977 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.19 K(o=2.2,f=0.61) USER MOD Set 2.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : 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+ 145:sc= 1.28 (180deg=0.902) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.426 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= 0.631 (180deg=-0.268) USER MOD Single : A 14 THR OG1 : rot -86:sc= 0.37 USER MOD Single : A 20 SER OG : rot 180:sc= 0.037 USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= 1.4 (180deg=1.36) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.032 X(o=-0.032,f=-0.014) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.673 K(o=0.67,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.0892 K(o=0.089,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.387 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 63 LYS NZ :NH3+ -166:sc=-0.00668 (180deg=-0.319) USER MOD Single : A 65 SER OG : rot -130:sc= 0.317 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.372 K(o=0.37,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.812 -6.904 -4.635 1.00 9.67 N ATOM 2 CA MET A 1 11.612 -7.267 -3.203 1.00 10.38 C ATOM 3 C MET A 1 10.146 -7.601 -2.926 1.00 9.62 C ATOM 4 O MET A 1 9.269 -6.981 -3.561 1.00 9.62 O ATOM 5 CB MET A 1 12.061 -6.213 -2.178 1.00 13.77 C ATOM 6 CG MET A 1 11.315 -4.848 -2.168 1.00 16.29 C ATOM 7 SD MET A 1 12.260 -3.501 -1.462 1.00 17.17 S ATOM 8 CE MET A 1 10.824 -2.384 -1.324 1.00 16.11 C ATOM 0 H1 MET A 1 12.542 -6.167 -4.708 1.00 9.67 H new ATOM 0 H2 MET A 1 12.115 -7.745 -5.167 1.00 9.67 H new ATOM 0 H3 MET A 1 10.919 -6.547 -5.031 1.00 9.67 H new ATOM 0 HA MET A 1 12.261 -8.132 -3.066 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.970 -6.652 -1.184 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.120 -6.015 -2.343 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.042 -4.588 -3.191 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.386 -4.958 -1.608 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.142 -1.433 -0.896 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.400 -2.213 -2.313 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.071 -2.838 -0.680 1.00 16.11 H new ATOM 20 N GLN A 2 9.781 -8.542 -2.031 1.00 9.27 N ATOM 21 CA GLN A 2 8.419 -8.767 -1.548 1.00 9.07 C ATOM 22 C GLN A 2 8.148 -7.780 -0.393 1.00 8.72 C ATOM 23 O GLN A 2 9.030 -7.370 0.358 1.00 8.22 O ATOM 24 CB GLN A 2 8.138 -10.172 -1.023 1.00 14.46 C ATOM 25 CG GLN A 2 8.174 -11.313 -2.075 1.00 17.01 C ATOM 26 CD GLN A 2 7.750 -12.651 -1.391 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.585 -12.854 -0.160 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.582 -13.667 -2.337 1.00 19.49 N ATOM 0 H GLN A 2 10.456 -9.184 -1.615 1.00 9.27 H new ATOM 0 HA GLN A 2 7.771 -8.623 -2.412 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.866 -10.400 -0.245 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.156 -10.172 -0.550 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.502 -11.084 -2.902 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.176 -11.406 -2.495 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.723 -13.470 -3.328 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.318 -14.605 -2.036 1.00 19.49 H new ATOM 37 N ILE A 3 6.865 -7.463 -0.163 1.00 5.87 N ATOM 38 CA ILE A 3 6.369 -6.711 0.953 1.00 5.07 C ATOM 39 C ILE A 3 5.093 -7.468 1.363 1.00 4.01 C ATOM 40 O ILE A 3 4.559 -8.310 0.607 1.00 4.61 O ATOM 41 CB ILE A 3 5.968 -5.257 0.699 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.036 -5.050 -0.548 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.264 -4.448 0.532 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.445 -3.609 -0.689 1.00 10.83 C ATOM 0 H ILE A 3 6.120 -7.750 -0.798 1.00 5.87 H new ATOM 0 HA ILE A 3 7.174 -6.640 1.685 1.00 5.07 H new ATOM 0 HB ILE A 3 5.377 -4.919 1.550 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.601 -5.286 -1.450 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.213 -5.762 -0.492 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.019 -3.402 0.348 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.862 -4.527 1.440 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.832 -4.841 -0.311 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.815 -3.559 -1.577 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.849 -3.372 0.192 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.259 -2.889 -0.781 1.00 10.83 H new ATOM 56 N PHE A 4 4.507 -7.241 2.540 1.00 4.55 N ATOM 57 CA PHE A 4 3.267 -7.755 3.140 1.00 4.68 C ATOM 58 C PHE A 4 2.317 -6.586 3.454 1.00 5.30 C ATOM 59 O PHE A 4 2.716 -5.710 4.203 1.00 5.58 O ATOM 60 CB PHE A 4 3.388 -8.533 4.491 1.00 4.83 C ATOM 61 CG PHE A 4 4.325 -9.721 4.261 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.870 -10.933 3.654 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.692 -9.625 4.628 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.697 -12.046 3.588 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.477 -10.784 4.583 1.00 10.61 C ATOM 66 CZ PHE A 4 5.986 -11.963 4.089 1.00 8.90 C ATOM 0 H PHE A 4 4.957 -6.598 3.191 1.00 4.55 H new ATOM 0 HA PHE A 4 2.919 -8.457 2.382 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.780 -7.883 5.273 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.409 -8.877 4.823 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.873 -10.983 3.243 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.117 -8.681 4.935 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.339 -12.967 3.151 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.493 -10.747 4.946 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.613 -12.842 4.090 1.00 8.90 H new ATOM 76 N VAL A 5 1.101 -6.613 2.878 1.00 4.44 N ATOM 77 CA VAL A 5 -0.008 -5.727 3.301 1.00 3.87 C ATOM 78 C VAL A 5 -1.035 -6.424 4.225 1.00 4.93 C ATOM 79 O VAL A 5 -1.477 -7.520 3.902 1.00 6.84 O ATOM 80 CB VAL A 5 -0.665 -5.088 2.070 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.860 -4.195 2.416 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.407 -4.199 1.249 1.00 9.13 C ATOM 0 H VAL A 5 0.857 -7.242 2.113 1.00 4.44 H new ATOM 0 HA VAL A 5 0.421 -4.935 3.915 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.026 -5.920 1.466 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.277 -3.775 1.501 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.621 -4.787 2.924 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.533 -3.387 3.070 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.078 -3.755 0.380 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.793 -3.409 1.893 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.230 -4.834 0.920 1.00 9.13 H new ATOM 92 N LYS A 6 -1.388 -5.755 5.352 1.00 6.04 N ATOM 93 CA LYS A 6 -2.350 -6.319 6.313 1.00 6.12 C ATOM 94 C LYS A 6 -3.653 -5.492 6.259 1.00 6.57 C ATOM 95 O LYS A 6 -3.637 -4.270 6.391 1.00 5.76 O ATOM 96 CB LYS A 6 -1.857 -6.412 7.798 1.00 7.45 C ATOM 97 CG LYS A 6 -0.658 -7.245 7.938 1.00 11.12 C ATOM 98 CD LYS A 6 -0.178 -7.316 9.352 1.00 14.54 C ATOM 99 CE LYS A 6 -1.076 -8.019 10.405 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.204 -9.453 10.226 1.00 20.55 N ATOM 0 H LYS A 6 -1.023 -4.838 5.609 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.499 -7.353 6.001 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.645 -5.410 8.171 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.655 -6.821 8.418 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.874 -8.251 7.579 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.136 -6.845 7.307 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.788 -7.822 9.349 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.003 -6.296 9.694 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.670 -7.824 11.398 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.069 -7.572 10.373 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.819 -9.842 10.969 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.620 -9.651 9.294 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.265 -9.896 10.286 1.00 20.55 H new ATOM 114 N THR A 7 -4.758 -6.112 5.951 1.00 7.41 N ATOM 115 CA THR A 7 -5.992 -5.483 5.561 1.00 7.48 C ATOM 116 C THR A 7 -6.790 -4.988 6.758 1.00 8.75 C ATOM 117 O THR A 7 -6.502 -5.213 7.934 1.00 8.58 O ATOM 118 CB THR A 7 -6.828 -6.378 4.669 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.411 -7.486 5.368 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.012 -6.986 3.514 1.00 9.17 C ATOM 0 H THR A 7 -4.827 -7.130 5.966 1.00 7.41 H new ATOM 0 HA THR A 7 -5.719 -4.605 4.975 1.00 7.48 H new ATOM 0 HB THR A 7 -7.606 -5.713 4.294 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.063 -7.932 4.788 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.658 -7.619 2.906 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.602 -6.186 2.897 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.197 -7.585 3.920 1.00 9.17 H new ATOM 128 N LEU A 8 -7.900 -4.230 6.522 1.00 9.84 N ATOM 129 CA LEU A 8 -8.723 -3.740 7.622 1.00 14.15 C ATOM 130 C LEU A 8 -9.405 -4.840 8.392 1.00 17.37 C ATOM 131 O LEU A 8 -9.465 -4.768 9.569 1.00 17.01 O ATOM 132 CB LEU A 8 -9.746 -2.767 7.049 1.00 16.63 C ATOM 133 CG LEU A 8 -10.415 -1.790 8.034 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.397 -0.843 8.714 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.430 -0.898 7.229 1.00 18.59 C ATOM 0 H LEU A 8 -8.224 -3.960 5.593 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.072 -3.243 8.341 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.256 -2.181 6.271 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.530 -3.348 6.564 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.901 -2.383 8.809 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.921 -0.176 9.398 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.667 -1.432 9.270 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.884 -0.254 7.954 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.916 -0.197 7.908 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.895 -0.344 6.458 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.183 -1.534 6.763 1.00 18.59 H new ATOM 147 N THR A 9 -9.912 -5.916 7.759 1.00 18.33 N ATOM 148 CA THR A 9 -10.534 -7.032 8.488 1.00 19.24 C ATOM 149 C THR A 9 -9.567 -8.122 8.889 1.00 19.48 C ATOM 150 O THR A 9 -9.900 -9.099 9.579 1.00 23.14 O ATOM 151 CB THR A 9 -11.691 -7.667 7.689 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.258 -8.125 6.434 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.767 -6.672 7.374 1.00 19.70 C ATOM 0 H THR A 9 -9.902 -6.033 6.746 1.00 18.33 H new ATOM 0 HA THR A 9 -10.916 -6.575 9.401 1.00 19.24 H new ATOM 0 HB THR A 9 -12.058 -8.475 8.321 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.013 -8.523 5.953 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.562 -7.161 6.811 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.174 -6.270 8.302 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.349 -5.860 6.780 1.00 19.70 H new ATOM 161 N GLY A 10 -8.268 -8.013 8.435 1.00 19.43 N ATOM 162 CA GLY A 10 -7.167 -8.605 9.181 1.00 18.74 C ATOM 163 C GLY A 10 -6.516 -9.706 8.420 1.00 17.62 C ATOM 164 O GLY A 10 -5.917 -10.592 9.047 1.00 19.74 O ATOM 0 H GLY A 10 -7.995 -7.530 7.579 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.429 -7.837 9.412 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.536 -8.989 10.132 1.00 18.74 H new ATOM 168 N LYS A 11 -6.472 -9.837 7.057 1.00 13.56 N ATOM 169 CA LYS A 11 -5.807 -10.924 6.300 1.00 11.91 C ATOM 170 C LYS A 11 -4.488 -10.288 5.880 1.00 10.18 C ATOM 171 O LYS A 11 -4.420 -9.069 5.875 1.00 9.10 O ATOM 172 CB LYS A 11 -6.638 -11.560 5.131 1.00 13.43 C ATOM 173 CG LYS A 11 -6.581 -10.731 3.850 1.00 16.69 C ATOM 174 CD LYS A 11 -7.634 -11.177 2.814 1.00 17.92 C ATOM 175 CE LYS A 11 -7.162 -12.076 1.620 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.984 -11.918 0.402 1.00 21.93 N ATOM 0 H LYS A 11 -6.919 -9.157 6.442 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.672 -11.817 6.911 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.262 -12.563 4.927 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.677 -11.666 5.445 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.737 -9.680 4.093 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.586 -10.813 3.412 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.418 -11.715 3.346 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.091 -10.280 2.396 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.125 -11.836 1.383 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.185 -13.120 1.931 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.410 -12.142 -0.436 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.798 -12.564 0.446 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.323 -10.937 0.337 1.00 21.93 H new ATOM 190 N THR A 12 -3.505 -11.090 5.414 1.00 9.63 N ATOM 191 CA THR A 12 -2.245 -10.572 4.896 1.00 9.85 C ATOM 192 C THR A 12 -2.085 -10.992 3.430 1.00 11.66 C ATOM 193 O THR A 12 -2.507 -12.107 3.047 1.00 12.33 O ATOM 194 CB THR A 12 -1.131 -11.134 5.747 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.183 -10.914 7.147 1.00 10.91 O ATOM 196 CG2 THR A 12 0.203 -10.522 5.354 1.00 9.63 C ATOM 0 H THR A 12 -3.574 -12.107 5.392 1.00 9.63 H new ATOM 0 HA THR A 12 -2.220 -9.483 4.936 1.00 9.85 H new ATOM 0 HB THR A 12 -1.250 -12.201 5.558 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.405 -11.331 7.573 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.993 -10.940 5.978 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.411 -10.745 4.308 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.163 -9.442 5.494 1.00 9.63 H new ATOM 204 N ILE A 13 -1.612 -10.053 2.592 1.00 10.42 N ATOM 205 CA ILE A 13 -1.487 -10.122 1.106 1.00 11.84 C ATOM 206 C ILE A 13 -0.006 -9.799 0.782 1.00 10.55 C ATOM 207 O ILE A 13 0.521 -8.801 1.244 1.00 11.92 O ATOM 208 CB ILE A 13 -2.574 -9.407 0.332 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.579 -7.869 0.607 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.933 -10.071 0.583 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.607 -7.091 -0.212 1.00 16.46 C ATOM 0 H ILE A 13 -1.280 -9.157 2.950 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.698 -11.122 0.727 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.359 -9.506 -0.732 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.772 -7.701 1.666 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.586 -7.470 0.397 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.704 -9.546 0.020 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.894 -11.112 0.262 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.168 -10.028 1.647 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.545 -6.032 0.038 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.403 -7.225 -1.274 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.607 -7.460 0.015 1.00 16.46 H new ATOM 223 N THR A 14 0.678 -10.738 0.114 1.00 9.39 N ATOM 224 CA THR A 14 2.081 -10.623 -0.206 1.00 9.63 C ATOM 225 C THR A 14 2.205 -10.059 -1.552 1.00 11.20 C ATOM 226 O THR A 14 1.734 -10.704 -2.533 1.00 11.63 O ATOM 227 CB THR A 14 2.882 -11.937 -0.173 1.00 10.38 C ATOM 228 OG1 THR A 14 2.468 -12.667 1.014 1.00 16.30 O ATOM 229 CG2 THR A 14 4.403 -11.715 -0.027 1.00 11.66 C ATOM 0 H THR A 14 0.254 -11.605 -0.217 1.00 9.39 H new ATOM 0 HA THR A 14 2.504 -9.990 0.574 1.00 9.63 H new ATOM 0 HB THR A 14 2.692 -12.459 -1.111 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.000 -12.372 1.782 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.911 -12.679 -0.010 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.767 -11.127 -0.870 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.605 -11.182 0.902 1.00 11.66 H new ATOM 237 N LEU A 15 2.827 -8.862 -1.666 1.00 8.29 N ATOM 238 CA LEU A 15 2.946 -8.206 -2.963 1.00 9.03 C ATOM 239 C LEU A 15 4.411 -8.126 -3.233 1.00 8.59 C ATOM 240 O LEU A 15 5.181 -7.496 -2.540 1.00 7.79 O ATOM 241 CB LEU A 15 2.308 -6.827 -3.067 1.00 11.08 C ATOM 242 CG LEU A 15 1.039 -6.718 -2.231 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.743 -5.189 -2.002 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.192 -7.272 -2.856 1.00 15.27 C ATOM 0 H LEU A 15 3.242 -8.351 -0.887 1.00 8.29 H new ATOM 0 HA LEU A 15 2.393 -8.791 -3.698 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.023 -6.072 -2.740 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.074 -6.614 -4.110 1.00 11.08 H new ATOM 0 HG LEU A 15 1.239 -7.296 -1.329 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.162 -5.079 -1.405 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.581 -4.731 -1.478 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.605 -4.697 -2.965 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.035 -7.143 -2.177 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.394 -6.747 -3.789 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.050 -8.333 -3.060 1.00 15.27 H new ATOM 256 N GLU A 16 4.899 -8.824 -4.313 1.00 11.04 N ATOM 257 CA GLU A 16 6.194 -8.455 -4.919 1.00 11.50 C ATOM 258 C GLU A 16 6.106 -7.001 -5.482 1.00 10.13 C ATOM 259 O GLU A 16 5.143 -6.614 -6.092 1.00 9.83 O ATOM 260 CB GLU A 16 6.487 -9.596 -5.912 1.00 17.22 C ATOM 261 CG GLU A 16 5.849 -9.329 -7.302 1.00 23.33 C ATOM 262 CD GLU A 16 5.797 -10.614 -8.099 1.00 26.99 C ATOM 263 OE1 GLU A 16 4.978 -11.535 -7.761 1.00 28.86 O ATOM 264 OE2 GLU A 16 6.615 -10.805 -9.082 1.00 28.90 O ATOM 0 H GLU A 16 4.425 -9.612 -4.755 1.00 11.04 H new ATOM 0 HA GLU A 16 7.043 -8.387 -4.239 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.565 -9.713 -6.023 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.104 -10.534 -5.511 1.00 17.22 H new ATOM 0 HG2 GLU A 16 4.844 -8.926 -7.179 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.429 -8.580 -7.841 1.00 23.33 H new ATOM 271 N VAL A 17 7.220 -6.239 -5.321 1.00 8.99 N ATOM 272 CA VAL A 17 7.369 -4.850 -5.749 1.00 8.85 C ATOM 273 C VAL A 17 8.854 -4.641 -6.067 1.00 8.04 C ATOM 274 O VAL A 17 9.641 -5.547 -5.711 1.00 8.99 O ATOM 275 CB VAL A 17 6.978 -3.822 -4.757 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.470 -3.803 -4.395 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.707 -4.042 -3.450 1.00 10.54 C ATOM 0 H VAL A 17 8.061 -6.602 -4.872 1.00 8.99 H new ATOM 0 HA VAL A 17 6.694 -4.715 -6.594 1.00 8.85 H new ATOM 0 HB VAL A 17 7.235 -2.881 -5.243 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.281 -3.018 -3.663 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.883 -3.610 -5.293 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.185 -4.767 -3.975 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.407 -3.278 -2.733 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.458 -5.027 -3.056 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.782 -3.980 -3.618 1.00 10.54 H new ATOM 287 N GLU A 18 9.197 -3.525 -6.671 1.00 7.29 N ATOM 288 CA GLU A 18 10.529 -3.017 -6.703 1.00 7.08 C ATOM 289 C GLU A 18 10.570 -1.758 -5.858 1.00 6.45 C ATOM 290 O GLU A 18 9.517 -1.108 -5.719 1.00 5.28 O ATOM 291 CB GLU A 18 11.069 -2.711 -8.139 1.00 10.28 C ATOM 292 CG GLU A 18 11.193 -4.020 -8.970 1.00 12.65 C ATOM 293 CD GLU A 18 12.181 -4.883 -8.348 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.213 -4.452 -7.735 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.949 -6.109 -8.510 1.00 18.17 O ATOM 0 H GLU A 18 8.527 -2.936 -7.166 1.00 7.29 H new ATOM 0 HA GLU A 18 11.183 -3.796 -6.309 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.399 -2.016 -8.644 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.042 -2.224 -8.071 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.229 -4.527 -9.021 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.486 -3.789 -9.994 1.00 12.65 H new ATOM 302 N PRO A 19 11.694 -1.330 -5.252 1.00 7.24 N ATOM 303 CA PRO A 19 11.652 -0.153 -4.374 1.00 7.07 C ATOM 304 C PRO A 19 11.298 1.138 -5.086 1.00 6.65 C ATOM 305 O PRO A 19 11.077 2.150 -4.434 1.00 6.37 O ATOM 306 CB PRO A 19 13.077 -0.108 -3.701 1.00 7.61 C ATOM 307 CG PRO A 19 13.933 -0.993 -4.595 1.00 8.16 C ATOM 308 CD PRO A 19 12.976 -2.006 -5.174 1.00 7.49 C ATOM 0 HA PRO A 19 10.851 -0.243 -3.640 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.466 0.909 -3.656 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.048 -0.483 -2.678 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.415 -0.411 -5.381 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.726 -1.479 -4.026 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.305 -2.338 -6.159 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.914 -2.893 -4.543 1.00 7.49 H new ATOM 316 N SER A 20 11.527 1.155 -6.397 1.00 6.80 N ATOM 317 CA SER A 20 11.263 2.334 -7.228 1.00 6.28 C ATOM 318 C SER A 20 9.851 2.368 -7.784 1.00 8.45 C ATOM 319 O SER A 20 9.519 3.296 -8.506 1.00 7.26 O ATOM 320 CB SER A 20 12.263 2.329 -8.408 1.00 8.57 C ATOM 321 OG SER A 20 12.285 1.058 -9.025 1.00 11.13 O ATOM 0 H SER A 20 11.899 0.358 -6.914 1.00 6.80 H new ATOM 0 HA SER A 20 11.379 3.215 -6.597 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.981 3.090 -9.136 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.260 2.585 -8.050 1.00 8.57 H new ATOM 0 HG SER A 20 12.920 1.068 -9.771 1.00 11.13 H new ATOM 327 N ASP A 21 9.038 1.367 -7.416 1.00 7.50 N ATOM 328 CA ASP A 21 7.565 1.357 -7.620 1.00 7.70 C ATOM 329 C ASP A 21 6.918 2.371 -6.649 1.00 7.08 C ATOM 330 O ASP A 21 7.430 2.644 -5.546 1.00 8.11 O ATOM 331 CB ASP A 21 6.835 -0.007 -7.439 1.00 11.00 C ATOM 332 CG ASP A 21 7.144 -0.947 -8.544 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.392 -0.527 -9.698 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.160 -2.141 -8.276 1.00 18.03 O ATOM 0 H ASP A 21 9.383 0.523 -6.959 1.00 7.50 H new ATOM 0 HA ASP A 21 7.442 1.611 -8.673 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.129 -0.453 -6.489 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.759 0.160 -7.394 1.00 11.00 H new ATOM 339 N THR A 22 5.946 3.126 -7.218 1.00 5.37 N ATOM 340 CA THR A 22 5.280 4.204 -6.415 1.00 6.01 C ATOM 341 C THR A 22 4.064 3.631 -5.664 1.00 8.01 C ATOM 342 O THR A 22 3.489 2.588 -5.977 1.00 8.11 O ATOM 343 CB THR A 22 4.825 5.429 -7.297 1.00 8.92 C ATOM 344 OG1 THR A 22 3.898 4.994 -8.270 1.00 10.22 O ATOM 345 CG2 THR A 22 6.092 5.913 -8.050 1.00 9.65 C ATOM 0 H THR A 22 5.613 3.026 -8.177 1.00 5.37 H new ATOM 0 HA THR A 22 6.022 4.571 -5.705 1.00 6.01 H new ATOM 0 HB THR A 22 4.374 6.206 -6.679 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.903 5.615 -9.028 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.837 6.765 -8.681 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.853 6.210 -7.328 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.477 5.104 -8.671 1.00 9.65 H new ATOM 353 N ILE A 23 3.558 4.362 -4.653 1.00 8.32 N ATOM 354 CA ILE A 23 2.418 3.974 -3.889 1.00 9.92 C ATOM 355 C ILE A 23 1.185 3.879 -4.757 1.00 10.01 C ATOM 356 O ILE A 23 0.429 2.948 -4.696 1.00 8.71 O ATOM 357 CB ILE A 23 2.171 4.907 -2.779 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.365 5.070 -1.847 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.957 4.548 -2.000 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.772 3.726 -1.154 1.00 12.30 C ATOM 0 H ILE A 23 3.958 5.253 -4.360 1.00 8.32 H new ATOM 0 HA ILE A 23 2.634 2.989 -3.474 1.00 9.92 H new ATOM 0 HB ILE A 23 2.002 5.872 -3.257 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.214 5.455 -2.413 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.128 5.811 -1.084 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.818 5.266 -1.192 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.086 4.565 -2.655 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.076 3.549 -1.581 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.628 3.898 -0.501 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.935 3.353 -0.564 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.037 2.991 -1.914 1.00 12.30 H new ATOM 372 N GLU A 24 1.012 4.799 -5.732 1.00 9.54 N ATOM 373 CA GLU A 24 0.043 4.713 -6.828 1.00 11.81 C ATOM 374 C GLU A 24 0.098 3.325 -7.527 1.00 11.14 C ATOM 375 O GLU A 24 -0.923 2.691 -7.779 1.00 10.62 O ATOM 376 CB GLU A 24 0.362 5.803 -7.846 1.00 19.24 C ATOM 377 CG GLU A 24 -0.430 5.717 -9.225 1.00 27.76 C ATOM 378 CD GLU A 24 -0.222 6.879 -10.155 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.907 7.978 -10.067 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.669 6.758 -11.000 1.00 34.80 O ATOM 0 H GLU A 24 1.569 5.652 -5.771 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.959 4.845 -6.420 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.156 6.771 -7.390 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.430 5.773 -8.060 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.134 4.803 -9.739 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.495 5.631 -9.009 1.00 27.76 H new ATOM 387 N ASN A 25 1.303 2.795 -7.758 1.00 9.43 N ATOM 388 CA ASN A 25 1.431 1.494 -8.475 1.00 10.96 C ATOM 389 C ASN A 25 1.190 0.322 -7.543 1.00 9.68 C ATOM 390 O ASN A 25 0.718 -0.714 -7.965 1.00 9.33 O ATOM 391 CB ASN A 25 2.824 1.328 -9.252 1.00 16.78 C ATOM 392 CG ASN A 25 2.797 2.256 -10.430 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.222 1.832 -11.467 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.307 3.499 -10.459 1.00 24.70 N ATOM 0 H ASN A 25 2.186 3.220 -7.475 1.00 9.43 H new ATOM 0 HA ASN A 25 0.652 1.499 -9.238 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.660 1.567 -8.595 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.960 0.297 -9.579 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.221 4.066 -11.303 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.780 3.876 -9.637 1.00 24.70 H new ATOM 401 N VAL A 26 1.550 0.456 -6.247 1.00 6.52 N ATOM 402 CA VAL A 26 1.352 -0.541 -5.253 1.00 5.53 C ATOM 403 C VAL A 26 -0.186 -0.733 -5.085 1.00 4.42 C ATOM 404 O VAL A 26 -0.702 -1.794 -5.091 1.00 3.40 O ATOM 405 CB VAL A 26 2.012 -0.142 -3.930 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.440 -0.988 -2.744 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.505 -0.356 -4.054 1.00 8.12 C ATOM 0 H VAL A 26 1.997 1.298 -5.886 1.00 6.52 H new ATOM 0 HA VAL A 26 1.817 -1.478 -5.558 1.00 5.53 H new ATOM 0 HB VAL A 26 1.801 0.907 -3.721 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.924 -0.686 -1.815 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.366 -0.822 -2.664 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.631 -2.046 -2.926 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.991 -0.076 -3.120 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.706 -1.406 -4.268 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.895 0.260 -4.864 1.00 8.12 H new ATOM 417 N LYS A 27 -0.948 0.401 -5.089 1.00 2.64 N ATOM 418 CA LYS A 27 -2.371 0.368 -5.146 1.00 4.14 C ATOM 419 C LYS A 27 -2.911 -0.314 -6.427 1.00 5.58 C ATOM 420 O LYS A 27 -3.891 -1.082 -6.397 1.00 4.11 O ATOM 421 CB LYS A 27 -2.915 1.841 -5.026 1.00 3.97 C ATOM 422 CG LYS A 27 -2.667 2.480 -3.625 1.00 7.45 C ATOM 423 CD LYS A 27 -3.139 3.957 -3.541 1.00 9.02 C ATOM 424 CE LYS A 27 -3.242 4.358 -2.056 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.954 5.633 -2.229 1.00 15.47 N ATOM 0 H LYS A 27 -0.556 1.342 -5.052 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.728 -0.239 -4.314 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.441 2.459 -5.788 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.985 1.844 -5.234 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.187 1.894 -2.867 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.603 2.430 -3.392 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.437 4.609 -4.061 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.105 4.074 -4.032 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.802 3.637 -1.460 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.268 4.477 -1.580 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.000 6.132 -1.317 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.448 6.222 -2.921 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.919 5.448 -2.571 1.00 15.47 H new ATOM 439 N ALA A 28 -2.262 -0.204 -7.607 1.00 6.61 N ATOM 440 CA ALA A 28 -2.608 -1.058 -8.755 1.00 7.74 C ATOM 441 C ALA A 28 -2.357 -2.551 -8.592 1.00 9.17 C ATOM 442 O ALA A 28 -3.172 -3.439 -8.974 1.00 11.45 O ATOM 443 CB ALA A 28 -1.707 -0.649 -9.948 1.00 7.68 C ATOM 0 H ALA A 28 -1.507 0.459 -7.784 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.680 -0.909 -8.883 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.945 -1.269 -10.813 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.882 0.399 -10.193 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.660 -0.789 -9.678 1.00 7.68 H new ATOM 449 N LYS A 29 -1.274 -2.908 -7.868 1.00 8.96 N ATOM 450 CA LYS A 29 -0.939 -4.317 -7.624 1.00 7.90 C ATOM 451 C LYS A 29 -1.984 -4.952 -6.613 1.00 6.92 C ATOM 452 O LYS A 29 -2.463 -6.112 -6.706 1.00 6.87 O ATOM 453 CB LYS A 29 0.499 -4.520 -7.020 1.00 10.28 C ATOM 454 CG LYS A 29 1.043 -5.947 -7.081 1.00 14.94 C ATOM 455 CD LYS A 29 1.396 -6.574 -8.459 1.00 19.69 C ATOM 456 CE LYS A 29 2.126 -7.968 -8.285 1.00 22.63 C ATOM 457 NZ LYS A 29 1.894 -8.690 -9.588 1.00 24.98 N ATOM 0 H LYS A 29 -0.625 -2.242 -7.448 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.970 -4.807 -8.597 1.00 7.90 H new ATOM 0 HB2 LYS A 29 1.191 -3.863 -7.547 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.485 -4.199 -5.978 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.943 -5.980 -6.467 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.309 -6.597 -6.605 1.00 14.94 H new ATOM 0 HD2 LYS A 29 0.486 -6.708 -9.044 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.037 -5.892 -9.018 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.190 -7.836 -8.090 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.715 -8.527 -7.444 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 2.348 -9.625 -9.552 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 0.872 -8.807 -9.743 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.301 -8.137 -10.369 1.00 24.98 H new ATOM 471 N ILE A 30 -2.391 -4.119 -5.561 1.00 4.57 N ATOM 472 CA ILE A 30 -3.512 -4.380 -4.625 1.00 5.58 C ATOM 473 C ILE A 30 -4.881 -4.533 -5.290 1.00 7.26 C ATOM 474 O ILE A 30 -5.689 -5.434 -5.044 1.00 9.46 O ATOM 475 CB ILE A 30 -3.546 -3.480 -3.367 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.220 -3.535 -2.689 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.733 -4.010 -2.468 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.074 -2.503 -1.580 1.00 2.00 C ATOM 0 H ILE A 30 -1.919 -3.237 -5.363 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.269 -5.372 -4.244 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.723 -2.430 -3.599 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.073 -4.531 -2.272 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.434 -3.379 -3.428 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.801 -3.407 -1.563 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.669 -3.940 -3.022 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.549 -5.050 -2.198 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.087 -2.594 -1.126 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.191 -1.502 -1.996 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.839 -2.672 -0.823 1.00 2.00 H new ATOM 490 N GLN A 31 -5.173 -3.696 -6.299 1.00 7.06 N ATOM 491 CA GLN A 31 -6.297 -3.830 -7.181 1.00 8.67 C ATOM 492 C GLN A 31 -6.383 -5.262 -7.842 1.00 10.90 C ATOM 493 O GLN A 31 -7.441 -5.921 -7.859 1.00 9.63 O ATOM 494 CB GLN A 31 -6.245 -2.768 -8.254 1.00 9.12 C ATOM 495 CG GLN A 31 -7.526 -2.642 -9.029 1.00 10.76 C ATOM 496 CD GLN A 31 -7.523 -1.651 -10.140 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.459 -0.809 -10.163 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.576 -1.770 -11.044 1.00 14.76 N ATOM 0 H GLN A 31 -4.597 -2.882 -6.514 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.195 -3.700 -6.576 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.011 -1.808 -7.794 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.433 -2.998 -8.943 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.775 -3.620 -9.442 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.323 -2.377 -8.334 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.857 -2.486 -10.938 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.560 -1.146 -11.851 1.00 14.76 H new ATOM 507 N ASP A 32 -5.210 -5.750 -8.309 1.00 10.93 N ATOM 508 CA ASP A 32 -5.114 -7.060 -8.940 1.00 14.01 C ATOM 509 C ASP A 32 -5.418 -8.166 -7.971 1.00 14.04 C ATOM 510 O ASP A 32 -6.213 -9.046 -8.245 1.00 13.39 O ATOM 511 CB ASP A 32 -3.810 -7.242 -9.728 1.00 18.01 C ATOM 512 CG ASP A 32 -3.921 -8.190 -10.878 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.457 -7.883 -11.978 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.280 -9.277 -10.733 1.00 25.17 O ATOM 0 H ASP A 32 -4.325 -5.246 -8.254 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.895 -7.119 -9.698 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.485 -6.271 -10.101 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.035 -7.599 -9.050 1.00 18.01 H new ATOM 519 N LYS A 33 -5.011 -7.938 -6.764 1.00 14.22 N ATOM 520 CA LYS A 33 -5.150 -8.891 -5.660 1.00 14.00 C ATOM 521 C LYS A 33 -6.622 -8.879 -5.034 1.00 12.37 C ATOM 522 O LYS A 33 -7.329 -9.856 -5.110 1.00 12.17 O ATOM 523 CB LYS A 33 -4.031 -8.609 -4.634 1.00 18.62 C ATOM 524 CG LYS A 33 -4.035 -9.553 -3.410 1.00 24.00 C ATOM 525 CD LYS A 33 -3.501 -10.982 -3.619 1.00 27.61 C ATOM 526 CE LYS A 33 -1.995 -11.078 -4.004 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.580 -12.434 -4.399 1.00 30.06 N ATOM 0 H LYS A 33 -4.558 -7.066 -6.490 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.028 -9.910 -6.026 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.066 -8.688 -5.136 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.125 -7.581 -4.285 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.446 -9.085 -2.621 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -5.059 -9.626 -3.043 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.662 -11.550 -2.703 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -4.090 -11.462 -4.400 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.792 -10.390 -4.825 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.389 -10.752 -3.158 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.569 -12.430 -4.643 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.744 -13.091 -3.609 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.134 -12.740 -5.224 1.00 30.06 H new ATOM 541 N GLU A 34 -7.132 -7.722 -4.645 1.00 10.11 N ATOM 542 CA GLU A 34 -8.392 -7.637 -3.858 1.00 10.07 C ATOM 543 C GLU A 34 -9.501 -6.933 -4.461 1.00 9.32 C ATOM 544 O GLU A 34 -10.498 -6.623 -3.838 1.00 11.61 O ATOM 545 CB GLU A 34 -8.145 -6.904 -2.442 1.00 14.77 C ATOM 546 CG GLU A 34 -7.122 -7.612 -1.504 1.00 18.75 C ATOM 547 CD GLU A 34 -7.590 -9.029 -1.189 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.621 -9.173 -0.421 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.927 -10.013 -1.605 1.00 25.19 O ATOM 0 H GLU A 34 -6.707 -6.818 -4.852 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.668 -8.688 -3.777 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.799 -5.888 -2.631 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.099 -6.824 -1.920 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.142 -7.642 -1.980 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.011 -7.044 -0.580 1.00 18.75 H new ATOM 556 N GLY A 35 -9.418 -6.550 -5.786 1.00 7.22 N ATOM 557 CA GLY A 35 -10.418 -5.725 -6.458 1.00 6.29 C ATOM 558 C GLY A 35 -10.804 -4.355 -5.928 1.00 6.93 C ATOM 559 O GLY A 35 -11.918 -3.903 -6.155 1.00 7.41 O ATOM 0 H GLY A 35 -8.643 -6.821 -6.392 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.074 -5.583 -7.483 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.333 -6.315 -6.508 1.00 6.29 H new ATOM 563 N ILE A 36 -9.961 -3.688 -5.167 1.00 5.86 N ATOM 564 CA ILE A 36 -10.237 -2.366 -4.644 1.00 6.07 C ATOM 565 C ILE A 36 -9.566 -1.301 -5.512 1.00 6.36 C ATOM 566 O ILE A 36 -8.398 -1.320 -5.961 1.00 6.18 O ATOM 567 CB ILE A 36 -9.692 -2.264 -3.181 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.365 -3.280 -2.194 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.925 -0.838 -2.678 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.486 -3.711 -1.046 1.00 9.49 C ATOM 0 H ILE A 36 -9.050 -4.055 -4.890 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.314 -2.200 -4.651 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.631 -2.514 -3.207 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.272 -2.830 -1.791 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.669 -4.164 -2.754 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.551 -0.746 -1.658 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.398 -0.134 -3.322 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.992 -0.616 -2.695 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.031 -4.413 -0.414 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.590 -4.194 -1.435 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.202 -2.838 -0.458 1.00 9.49 H new ATOM 582 N PRO A 37 -10.320 -0.226 -5.905 1.00 8.65 N ATOM 583 CA PRO A 37 -9.788 1.029 -6.504 1.00 9.18 C ATOM 584 C PRO A 37 -8.671 1.769 -5.709 1.00 9.85 C ATOM 585 O PRO A 37 -8.807 1.847 -4.474 1.00 8.51 O ATOM 586 CB PRO A 37 -11.064 1.931 -6.672 1.00 11.42 C ATOM 587 CG PRO A 37 -12.110 0.814 -7.111 1.00 9.27 C ATOM 588 CD PRO A 37 -11.706 -0.406 -6.314 1.00 8.33 C ATOM 0 HA PRO A 37 -9.267 0.792 -7.432 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.349 2.433 -5.747 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.934 2.706 -7.428 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.133 1.116 -6.886 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.062 0.623 -8.183 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.350 -0.525 -5.443 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -11.814 -1.309 -6.915 1.00 8.33 H new ATOM 596 N PRO A 38 -7.613 2.286 -6.292 1.00 8.71 N ATOM 597 CA PRO A 38 -6.578 3.170 -5.655 1.00 9.08 C ATOM 598 C PRO A 38 -7.194 4.320 -4.862 1.00 9.28 C ATOM 599 O PRO A 38 -6.591 4.737 -3.844 1.00 6.50 O ATOM 600 CB PRO A 38 -5.720 3.587 -6.859 1.00 10.31 C ATOM 601 CG PRO A 38 -5.804 2.446 -7.823 1.00 10.81 C ATOM 602 CD PRO A 38 -7.260 1.975 -7.704 1.00 12.00 C ATOM 0 HA PRO A 38 -5.981 2.682 -4.885 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.093 4.508 -7.307 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.688 3.773 -6.560 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.567 2.762 -8.839 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.104 1.651 -7.565 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.910 2.499 -8.405 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.356 0.910 -7.916 1.00 12.00 H new ATOM 610 N ASP A 39 -8.302 4.945 -5.318 1.00 11.20 N ATOM 611 CA ASP A 39 -8.863 6.056 -4.621 1.00 14.96 C ATOM 612 C ASP A 39 -9.661 5.635 -3.375 1.00 13.99 C ATOM 613 O ASP A 39 -10.070 6.520 -2.650 1.00 13.75 O ATOM 614 CB ASP A 39 -9.814 6.785 -5.605 1.00 24.16 C ATOM 615 CG ASP A 39 -9.132 7.563 -6.671 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.557 8.619 -6.337 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.296 7.149 -7.840 1.00 35.55 O ATOM 0 H ASP A 39 -8.803 4.678 -6.166 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.051 6.696 -4.277 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.464 6.046 -6.074 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.455 7.459 -5.036 1.00 24.16 H new ATOM 622 N GLN A 40 -9.920 4.320 -3.182 1.00 11.60 N ATOM 623 CA GLN A 40 -10.575 3.813 -1.983 1.00 10.76 C ATOM 624 C GLN A 40 -9.537 3.101 -1.091 1.00 8.01 C ATOM 625 O GLN A 40 -9.920 2.440 -0.085 1.00 8.96 O ATOM 626 CB GLN A 40 -11.663 2.726 -2.360 1.00 11.14 C ATOM 627 CG GLN A 40 -13.000 3.197 -2.989 1.00 14.85 C ATOM 628 CD GLN A 40 -13.994 2.090 -2.928 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.329 1.398 -3.925 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.510 1.806 -1.723 1.00 18.16 N ATOM 0 H GLN A 40 -9.677 3.595 -3.857 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.035 4.659 -1.473 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.201 2.023 -3.053 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.902 2.170 -1.454 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.378 4.069 -2.456 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.841 3.500 -4.024 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.244 2.362 -0.910 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.169 1.034 -1.619 1.00 18.16 H new ATOM 639 N GLN A 41 -8.202 3.228 -1.346 1.00 6.52 N ATOM 640 CA GLN A 41 -7.206 2.558 -0.478 1.00 3.87 C ATOM 641 C GLN A 41 -6.495 3.679 0.301 1.00 4.79 C ATOM 642 O GLN A 41 -5.981 4.677 -0.205 1.00 6.34 O ATOM 643 CB GLN A 41 -6.144 1.808 -1.326 1.00 4.20 C ATOM 644 CG GLN A 41 -6.666 0.543 -2.113 1.00 3.20 C ATOM 645 CD GLN A 41 -5.487 0.017 -2.955 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.372 -0.141 -2.507 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.765 -0.275 -4.225 1.00 7.13 N ATOM 0 H GLN A 41 -7.808 3.768 -2.117 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.698 1.834 0.172 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.717 2.509 -2.043 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.335 1.495 -0.667 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.018 -0.223 -1.422 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.509 0.807 -2.752 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.709 -0.136 -4.585 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.034 -0.638 -4.837 1.00 7.13 H new ATOM 656 N ARG A 42 -6.417 3.453 1.591 1.00 5.73 N ATOM 657 CA ARG A 42 -5.642 4.226 2.522 1.00 6.97 C ATOM 658 C ARG A 42 -4.638 3.287 3.120 1.00 7.15 C ATOM 659 O ARG A 42 -4.923 2.146 3.479 1.00 7.33 O ATOM 660 CB ARG A 42 -6.514 4.802 3.668 1.00 13.23 C ATOM 661 CG ARG A 42 -5.747 5.495 4.724 1.00 21.27 C ATOM 662 CD ARG A 42 -6.656 6.400 5.608 1.00 26.14 C ATOM 663 NE ARG A 42 -6.769 7.717 4.856 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.898 8.457 4.856 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.040 8.098 5.442 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.966 9.599 4.313 1.00 36.39 N ATOM 0 H ARG A 42 -6.919 2.686 2.038 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.184 5.067 2.002 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.237 5.498 3.244 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.082 3.989 4.121 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.249 4.757 5.353 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.967 6.103 4.266 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.636 5.947 5.756 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.221 6.548 6.596 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.961 8.054 4.332 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.102 7.207 5.935 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.852 8.714 5.398 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.146 9.994 3.852 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.840 10.124 4.337 1.00 36.39 H new ATOM 680 N LEU A 43 -3.374 3.685 3.066 1.00 4.65 N ATOM 681 CA LEU A 43 -2.301 2.757 3.268 1.00 3.51 C ATOM 682 C LEU A 43 -1.376 3.282 4.377 1.00 5.56 C ATOM 683 O LEU A 43 -0.837 4.434 4.367 1.00 4.19 O ATOM 684 CB LEU A 43 -1.405 2.521 1.969 1.00 3.74 C ATOM 685 CG LEU A 43 -2.201 1.993 0.758 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.343 1.706 -0.439 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.955 0.734 1.201 1.00 6.41 C ATOM 0 H LEU A 43 -3.080 4.645 2.884 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.769 1.808 3.531 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.923 3.459 1.695 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.612 1.813 2.209 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.893 2.771 0.437 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.967 1.338 -1.254 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.838 2.620 -0.752 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.600 0.951 -0.182 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.528 0.339 0.362 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.241 -0.017 1.539 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.633 0.984 2.017 1.00 6.41 H new ATOM 699 N ILE A 44 -1.077 2.426 5.363 1.00 4.58 N ATOM 700 CA ILE A 44 -0.312 2.967 6.520 1.00 5.55 C ATOM 701 C ILE A 44 0.865 2.117 6.787 1.00 5.46 C ATOM 702 O ILE A 44 0.893 0.883 6.734 1.00 6.04 O ATOM 703 CB ILE A 44 -1.151 2.991 7.832 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.364 3.859 7.613 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.319 3.480 9.022 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.293 3.955 8.818 1.00 13.90 C ATOM 0 H ILE A 44 -1.322 1.437 5.400 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.031 3.985 6.249 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.470 1.978 8.075 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.034 4.862 7.342 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.927 3.469 6.765 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.936 3.484 9.920 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.532 2.815 9.169 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.040 4.490 8.824 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.139 4.598 8.575 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.656 2.961 9.078 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.749 4.375 9.664 1.00 13.90 H new ATOM 718 N PHE A 45 2.074 2.792 7.013 1.00 6.75 N ATOM 719 CA PHE A 45 3.399 2.177 7.253 1.00 4.70 C ATOM 720 C PHE A 45 4.134 3.083 8.240 1.00 6.34 C ATOM 721 O PHE A 45 4.289 4.271 7.913 1.00 5.45 O ATOM 722 CB PHE A 45 4.290 1.947 5.980 1.00 5.51 C ATOM 723 CG PHE A 45 5.684 1.449 6.233 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.963 0.097 6.447 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.746 2.302 6.114 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.287 -0.337 6.598 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.096 1.858 6.228 1.00 6.64 C ATOM 728 CZ PHE A 45 8.386 0.543 6.544 1.00 6.84 C ATOM 0 H PHE A 45 2.118 3.811 7.027 1.00 6.75 H new ATOM 0 HA PHE A 45 3.220 1.172 7.634 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.783 1.234 5.330 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.355 2.887 5.432 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.154 -0.617 6.496 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.556 3.349 5.927 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.472 -1.388 6.762 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.903 2.557 6.066 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.395 0.210 6.738 1.00 6.84 H new ATOM 738 N ALA A 46 4.798 2.584 9.363 1.00 6.53 N ATOM 739 CA ALA A 46 5.677 3.256 10.262 1.00 7.15 C ATOM 740 C ALA A 46 5.071 4.528 10.873 1.00 9.00 C ATOM 741 O ALA A 46 5.668 5.566 11.079 1.00 11.15 O ATOM 742 CB ALA A 46 7.070 3.472 9.600 1.00 8.99 C ATOM 0 H ALA A 46 4.680 1.608 9.634 1.00 6.53 H new ATOM 0 HA ALA A 46 5.830 2.607 11.124 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.729 3.986 10.299 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.502 2.506 9.337 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.955 4.075 8.699 1.00 8.99 H new ATOM 748 N GLY A 47 3.740 4.434 11.261 1.00 9.35 N ATOM 749 CA GLY A 47 2.957 5.593 11.688 1.00 11.68 C ATOM 750 C GLY A 47 2.493 6.594 10.586 1.00 11.14 C ATOM 751 O GLY A 47 1.667 7.463 10.836 1.00 13.93 O ATOM 0 H GLY A 47 3.220 3.557 11.275 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.070 5.228 12.205 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.547 6.147 12.419 1.00 11.68 H new ATOM 755 N LYS A 48 2.912 6.411 9.315 1.00 10.47 N ATOM 756 CA LYS A 48 2.750 7.331 8.250 1.00 8.82 C ATOM 757 C LYS A 48 1.700 6.799 7.326 1.00 7.68 C ATOM 758 O LYS A 48 1.778 5.667 6.855 1.00 6.47 O ATOM 759 CB LYS A 48 4.041 7.541 7.547 1.00 9.74 C ATOM 760 CG LYS A 48 5.070 8.080 8.529 1.00 14.14 C ATOM 761 CD LYS A 48 6.414 8.255 7.776 1.00 16.32 C ATOM 762 CE LYS A 48 7.496 8.785 8.697 1.00 20.04 C ATOM 763 NZ LYS A 48 8.801 8.512 8.106 1.00 23.92 N ATOM 0 H LYS A 48 3.394 5.560 9.025 1.00 10.47 H new ATOM 0 HA LYS A 48 2.433 8.302 8.631 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.390 6.602 7.116 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.909 8.241 6.722 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.739 9.033 8.942 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.191 7.394 9.368 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.726 7.298 7.357 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.278 8.940 6.939 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.369 9.857 8.849 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.421 8.313 9.677 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.548 8.873 8.733 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.918 7.486 7.982 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.868 8.982 7.181 1.00 23.92 H new ATOM 777 N GLN A 49 0.737 7.654 7.037 1.00 8.89 N ATOM 778 CA GLN A 49 -0.150 7.487 5.937 1.00 7.18 C ATOM 779 C GLN A 49 0.621 7.827 4.611 1.00 8.23 C ATOM 780 O GLN A 49 1.181 8.857 4.385 1.00 9.70 O ATOM 781 CB GLN A 49 -1.486 8.314 6.116 1.00 11.67 C ATOM 782 CG GLN A 49 -2.306 7.824 7.419 1.00 15.82 C ATOM 783 CD GLN A 49 -3.577 8.528 7.480 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.901 9.482 6.817 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.504 8.027 8.376 1.00 20.67 N ATOM 0 H GLN A 49 0.559 8.498 7.582 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.476 6.448 5.886 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.251 9.374 6.208 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.108 8.202 5.228 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.475 6.748 7.373 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.726 8.017 8.322 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.269 7.221 8.956 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.422 8.463 8.457 1.00 20.67 H new ATOM 794 N LEU A 50 0.586 6.870 3.604 1.00 6.51 N ATOM 795 CA LEU A 50 1.278 6.901 2.333 1.00 7.41 C ATOM 796 C LEU A 50 0.563 7.754 1.273 1.00 8.27 C ATOM 797 O LEU A 50 -0.658 7.746 1.101 1.00 8.34 O ATOM 798 CB LEU A 50 1.500 5.455 1.805 1.00 7.13 C ATOM 799 CG LEU A 50 2.249 4.560 2.853 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.326 3.110 2.450 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.645 4.974 3.140 1.00 9.11 C ATOM 0 H LEU A 50 0.028 6.022 3.707 1.00 6.51 H new ATOM 0 HA LEU A 50 2.241 7.378 2.515 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.537 5.004 1.564 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.076 5.490 0.880 1.00 7.13 H new ATOM 0 HG LEU A 50 1.633 4.695 3.742 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.856 2.547 3.218 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.318 2.710 2.337 1.00 8.14 H new ATOM 0 HD13 LEU A 50 2.859 3.023 1.503 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.081 4.297 3.875 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.231 4.939 2.222 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.649 5.990 3.535 1.00 9.11 H new ATOM 813 N GLU A 51 1.378 8.521 0.557 1.00 9.43 N ATOM 814 CA GLU A 51 1.076 9.480 -0.519 1.00 11.90 C ATOM 815 C GLU A 51 1.587 9.022 -1.892 1.00 11.49 C ATOM 816 O GLU A 51 2.767 8.650 -2.121 1.00 9.88 O ATOM 817 CB GLU A 51 1.669 10.887 -0.244 1.00 16.56 C ATOM 818 CG GLU A 51 1.439 12.010 -1.228 1.00 26.06 C ATOM 819 CD GLU A 51 2.288 13.213 -0.873 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.959 13.978 0.030 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.457 13.386 -1.480 1.00 32.13 O ATOM 0 H GLU A 51 2.383 8.487 0.731 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.013 9.531 -0.535 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.284 11.218 0.721 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.747 10.768 -0.134 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.680 11.673 -2.236 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.385 12.289 -1.229 1.00 26.06 H new ATOM 828 N ASP A 52 0.655 9.058 -2.897 1.00 12.71 N ATOM 829 CA ASP A 52 0.548 8.191 -4.061 1.00 16.56 C ATOM 830 C ASP A 52 1.784 8.359 -5.010 1.00 15.83 C ATOM 831 O ASP A 52 2.302 7.334 -5.403 1.00 17.21 O ATOM 832 CB ASP A 52 -0.826 8.378 -4.795 1.00 21.05 C ATOM 833 CG ASP A 52 -1.958 8.175 -3.784 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.087 8.888 -2.761 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.851 7.349 -4.073 1.00 28.37 O ATOM 0 H ASP A 52 -0.087 9.758 -2.889 1.00 12.71 H new ATOM 0 HA ASP A 52 0.565 7.157 -3.717 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.887 9.374 -5.234 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.917 7.663 -5.612 1.00 21.05 H new ATOM 840 N GLY A 53 2.236 9.553 -5.208 1.00 15.00 N ATOM 841 CA GLY A 53 3.275 9.884 -6.151 1.00 11.77 C ATOM 842 C GLY A 53 4.738 9.608 -5.572 1.00 11.10 C ATOM 843 O GLY A 53 5.667 9.903 -6.295 1.00 11.25 O ATOM 0 H GLY A 53 1.883 10.364 -4.701 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.133 9.303 -7.062 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.189 10.935 -6.427 1.00 11.77 H new ATOM 847 N ARG A 54 4.875 9.162 -4.286 1.00 8.53 N ATOM 848 CA ARG A 54 6.169 8.737 -3.764 1.00 9.05 C ATOM 849 C ARG A 54 6.543 7.219 -4.051 1.00 8.96 C ATOM 850 O ARG A 54 5.682 6.357 -4.111 1.00 11.60 O ATOM 851 CB ARG A 54 6.221 9.025 -2.233 1.00 7.97 C ATOM 852 CG ARG A 54 5.706 10.413 -1.820 1.00 9.62 C ATOM 853 CD ARG A 54 6.190 10.806 -0.467 1.00 12.20 C ATOM 854 NE ARG A 54 5.532 12.097 -0.158 1.00 18.23 N ATOM 855 CZ ARG A 54 5.480 12.679 1.085 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.248 12.317 2.079 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.577 13.582 1.293 1.00 23.38 N ATOM 0 H ARG A 54 4.106 9.096 -3.619 1.00 8.53 H new ATOM 0 HA ARG A 54 6.919 9.317 -4.302 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.634 8.266 -1.715 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.251 8.919 -1.892 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.032 11.153 -2.551 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.616 10.413 -1.830 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.933 10.050 0.274 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.275 10.908 -0.455 1.00 12.20 H new ATOM 0 HE ARG A 54 5.083 12.592 -0.928 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.928 11.568 1.951 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.167 12.784 2.982 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.933 13.841 0.546 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.509 14.035 2.204 1.00 23.38 H new ATOM 871 N THR A 55 7.838 6.909 -4.208 1.00 9.05 N ATOM 872 CA THR A 55 8.402 5.548 -4.217 1.00 9.03 C ATOM 873 C THR A 55 8.439 4.921 -2.810 1.00 8.15 C ATOM 874 O THR A 55 8.326 5.638 -1.805 1.00 5.91 O ATOM 875 CB THR A 55 9.724 5.399 -4.959 1.00 11.15 C ATOM 876 OG1 THR A 55 10.813 5.970 -4.213 1.00 11.95 O ATOM 877 CG2 THR A 55 9.750 6.056 -6.394 1.00 11.71 C ATOM 0 H THR A 55 8.551 7.627 -4.337 1.00 9.05 H new ATOM 0 HA THR A 55 7.698 4.969 -4.815 1.00 9.03 H new ATOM 0 HB THR A 55 9.835 4.321 -5.073 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.648 5.857 -4.714 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.729 5.901 -6.847 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.984 5.596 -7.019 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.555 7.125 -6.308 1.00 11.71 H new ATOM 885 N LEU A 56 8.588 3.646 -2.804 1.00 6.91 N ATOM 886 CA LEU A 56 8.844 2.813 -1.675 1.00 8.29 C ATOM 887 C LEU A 56 10.133 3.125 -0.973 1.00 8.05 C ATOM 888 O LEU A 56 10.148 3.343 0.255 1.00 10.17 O ATOM 889 CB LEU A 56 8.778 1.240 -2.095 1.00 6.60 C ATOM 890 CG LEU A 56 7.329 0.798 -2.470 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.391 -0.464 -3.312 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.458 0.604 -1.192 1.00 8.64 C ATOM 0 H LEU A 56 8.529 3.105 -3.667 1.00 6.91 H new ATOM 0 HA LEU A 56 8.054 3.027 -0.956 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.442 1.062 -2.941 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.142 0.628 -1.270 1.00 6.60 H new ATOM 0 HG LEU A 56 6.851 1.581 -3.059 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.380 -0.775 -3.576 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.959 -0.267 -4.221 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.878 -1.257 -2.744 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.453 0.296 -1.480 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.905 -0.163 -0.560 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.406 1.543 -0.641 1.00 8.64 H new ATOM 904 N SER A 57 11.209 3.288 -1.761 1.00 8.92 N ATOM 905 CA SER A 57 12.489 3.736 -1.256 1.00 9.00 C ATOM 906 C SER A 57 12.423 5.088 -0.502 1.00 9.44 C ATOM 907 O SER A 57 13.070 5.271 0.540 1.00 10.91 O ATOM 908 CB SER A 57 13.606 3.864 -2.359 1.00 10.32 C ATOM 909 OG SER A 57 14.943 3.821 -1.831 1.00 13.59 O ATOM 0 H SER A 57 11.201 3.109 -2.765 1.00 8.92 H new ATOM 0 HA SER A 57 12.758 2.940 -0.561 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.484 3.058 -3.083 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.467 4.801 -2.898 1.00 10.32 H new ATOM 0 HG SER A 57 15.587 3.904 -2.565 1.00 13.59 H new ATOM 915 N ASP A 58 11.582 5.978 -0.989 1.00 9.11 N ATOM 916 CA ASP A 58 11.476 7.349 -0.507 1.00 7.91 C ATOM 917 C ASP A 58 11.021 7.379 0.919 1.00 9.12 C ATOM 918 O ASP A 58 11.551 8.123 1.764 1.00 8.61 O ATOM 919 CB ASP A 58 10.375 8.143 -1.350 1.00 8.41 C ATOM 920 CG ASP A 58 10.475 9.628 -1.119 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.556 10.092 0.044 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.586 10.239 -2.204 1.00 10.05 O ATOM 0 H ASP A 58 10.936 5.767 -1.749 1.00 9.11 H new ATOM 0 HA ASP A 58 12.462 7.803 -0.608 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.502 7.929 -2.411 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.380 7.796 -1.071 1.00 8.41 H new ATOM 927 N TYR A 59 10.065 6.464 1.243 1.00 7.97 N ATOM 928 CA TYR A 59 9.478 6.295 2.562 1.00 8.45 C ATOM 929 C TYR A 59 10.265 5.374 3.455 1.00 10.98 C ATOM 930 O TYR A 59 9.864 5.089 4.565 1.00 12.95 O ATOM 931 CB TYR A 59 8.004 5.741 2.319 1.00 7.94 C ATOM 932 CG TYR A 59 6.918 6.756 2.117 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.680 7.677 3.154 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.041 6.664 1.004 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.617 8.538 3.041 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.018 7.586 0.975 1.00 6.52 C ATOM 937 CZ TYR A 59 4.769 8.497 2.006 1.00 6.76 C ATOM 938 OH TYR A 59 3.692 9.419 1.997 1.00 7.63 O ATOM 0 H TYR A 59 9.684 5.813 0.557 1.00 7.97 H new ATOM 0 HA TYR A 59 9.476 7.249 3.090 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.027 5.091 1.444 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.731 5.119 3.171 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.322 7.706 4.022 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.168 5.920 0.231 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.459 9.275 3.815 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.373 7.606 0.109 1.00 6.52 H new ATOM 0 HH TYR A 59 4.012 10.292 1.688 1.00 7.63 H new ATOM 948 N ASN A 60 11.463 4.929 2.977 1.00 12.38 N ATOM 949 CA ASN A 60 12.344 4.068 3.643 1.00 13.94 C ATOM 950 C ASN A 60 11.742 2.684 3.843 1.00 14.16 C ATOM 951 O ASN A 60 11.950 2.100 4.912 1.00 14.26 O ATOM 952 CB ASN A 60 13.003 4.690 4.907 1.00 19.23 C ATOM 953 CG ASN A 60 13.616 6.074 4.596 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.636 6.217 3.939 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.930 7.136 5.094 1.00 24.09 N ATOM 0 H ASN A 60 11.812 5.208 2.060 1.00 12.38 H new ATOM 0 HA ASN A 60 13.195 3.918 2.979 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.258 4.789 5.697 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.779 4.022 5.282 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.264 8.084 4.923 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.081 6.985 5.639 1.00 24.09 H new ATOM 962 N ILE A 61 11.019 2.050 2.895 1.00 11.08 N ATOM 963 CA ILE A 61 10.513 0.747 2.896 1.00 11.78 C ATOM 964 C ILE A 61 11.431 -0.328 2.250 1.00 13.74 C ATOM 965 O ILE A 61 12.208 -0.015 1.341 1.00 14.60 O ATOM 966 CB ILE A 61 9.152 0.771 2.168 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.163 1.641 2.966 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.679 -0.706 1.938 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.899 1.985 2.153 1.00 11.42 C ATOM 0 H ILE A 61 10.773 2.534 2.031 1.00 11.08 H new ATOM 0 HA ILE A 61 10.430 0.446 3.940 1.00 11.78 H new ATOM 0 HB ILE A 61 9.225 1.230 1.182 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.875 1.117 3.877 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.658 2.563 3.271 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.718 -0.704 1.424 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.414 -1.233 1.330 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.575 -1.209 2.900 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.233 2.599 2.759 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.182 2.534 1.255 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.387 1.065 1.870 1.00 11.42 H new ATOM 981 N GLN A 62 11.479 -1.525 2.866 1.00 13.97 N ATOM 982 CA GLN A 62 12.529 -2.549 2.648 1.00 15.52 C ATOM 983 C GLN A 62 11.855 -3.837 2.382 1.00 13.94 C ATOM 984 O GLN A 62 10.645 -3.995 2.458 1.00 12.15 O ATOM 985 CB GLN A 62 13.298 -2.643 3.983 1.00 19.53 C ATOM 986 CG GLN A 62 14.268 -1.465 4.233 1.00 26.38 C ATOM 987 CD GLN A 62 14.915 -1.548 5.534 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.276 -1.884 6.544 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.175 -1.033 5.659 1.00 32.71 N ATOM 0 H GLN A 62 10.775 -1.817 3.544 1.00 13.97 H new ATOM 0 HA GLN A 62 13.193 -2.308 1.818 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.580 -2.689 4.802 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.862 -3.575 4.001 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.028 -1.451 3.452 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.721 -0.525 4.161 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.698 -0.758 4.828 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.592 -0.924 6.583 1.00 32.71 H new ATOM 998 N LYS A 63 12.682 -4.788 1.978 1.00 11.73 N ATOM 999 CA LYS A 63 12.272 -6.188 1.751 1.00 11.97 C ATOM 1000 C LYS A 63 11.547 -6.910 2.872 1.00 10.41 C ATOM 1001 O LYS A 63 11.978 -6.832 4.019 1.00 9.59 O ATOM 1002 CB LYS A 63 13.583 -6.963 1.354 1.00 13.73 C ATOM 1003 CG LYS A 63 14.630 -6.903 2.461 1.00 16.98 C ATOM 1004 CD LYS A 63 15.904 -7.693 2.037 1.00 20.19 C ATOM 1005 CE LYS A 63 17.008 -7.728 3.075 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.418 -6.336 3.315 1.00 25.97 N ATOM 0 H LYS A 63 13.671 -4.620 1.793 1.00 11.73 H new ATOM 0 HA LYS A 63 11.506 -6.164 0.976 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.340 -8.004 1.139 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.995 -6.536 0.440 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.889 -5.865 2.671 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.222 -7.322 3.381 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.616 -8.717 1.799 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.299 -7.252 1.122 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.656 -8.191 3.997 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.851 -8.323 2.722 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.320 -6.324 3.833 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.535 -5.847 2.405 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.690 -5.852 3.877 1.00 25.97 H new ATOM 1020 N GLU A 64 10.341 -7.462 2.596 1.00 10.04 N ATOM 1021 CA GLU A 64 9.473 -8.127 3.540 1.00 10.94 C ATOM 1022 C GLU A 64 8.918 -7.139 4.576 1.00 9.74 C ATOM 1023 O GLU A 64 8.439 -7.628 5.620 1.00 9.42 O ATOM 1024 CB GLU A 64 10.064 -9.430 4.079 1.00 18.31 C ATOM 1025 CG GLU A 64 10.116 -10.431 2.908 1.00 24.16 C ATOM 1026 CD GLU A 64 10.639 -11.784 3.441 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.527 -11.774 4.323 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.159 -12.872 3.006 1.00 31.72 O ATOM 0 H GLU A 64 9.947 -7.443 1.655 1.00 10.04 H new ATOM 0 HA GLU A 64 8.588 -8.483 3.012 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.062 -9.260 4.484 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.453 -9.822 4.892 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.125 -10.554 2.471 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.769 -10.057 2.119 1.00 24.16 H new ATOM 1035 N SER A 65 8.869 -5.809 4.322 1.00 6.85 N ATOM 1036 CA SER A 65 8.056 -4.821 5.049 1.00 6.90 C ATOM 1037 C SER A 65 6.576 -5.098 5.140 1.00 4.72 C ATOM 1038 O SER A 65 5.924 -5.622 4.255 1.00 3.91 O ATOM 1039 CB SER A 65 8.124 -3.406 4.374 1.00 7.28 C ATOM 1040 OG SER A 65 9.373 -2.841 4.596 1.00 10.56 O ATOM 0 H SER A 65 9.419 -5.385 3.575 1.00 6.85 H new ATOM 0 HA SER A 65 8.500 -4.875 6.043 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.939 -3.494 3.303 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.345 -2.761 4.780 1.00 7.28 H new ATOM 0 HG SER A 65 9.263 -1.929 4.938 1.00 10.56 H new ATOM 1046 N THR A 66 6.053 -4.806 6.350 1.00 4.48 N ATOM 1047 CA THR A 66 4.665 -4.923 6.674 1.00 3.80 C ATOM 1048 C THR A 66 3.973 -3.574 6.525 1.00 4.60 C ATOM 1049 O THR A 66 4.039 -2.752 7.431 1.00 5.33 O ATOM 1050 CB THR A 66 4.483 -5.649 8.062 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.823 -7.022 8.031 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.966 -5.667 8.376 1.00 3.40 C ATOM 0 H THR A 66 6.621 -4.476 7.130 1.00 4.48 H new ATOM 0 HA THR A 66 4.152 -5.571 5.963 1.00 3.80 H new ATOM 0 HB THR A 66 5.117 -5.119 8.773 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.690 -7.412 8.920 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.798 -6.163 9.332 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.593 -4.644 8.427 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.438 -6.207 7.590 1.00 3.40 H new ATOM 1060 N LEU A 67 3.308 -3.382 5.388 1.00 4.17 N ATOM 1061 CA LEU A 67 2.558 -2.202 5.249 1.00 3.85 C ATOM 1062 C LEU A 67 1.197 -2.554 5.625 1.00 3.80 C ATOM 1063 O LEU A 67 0.864 -3.758 5.765 1.00 5.54 O ATOM 1064 CB LEU A 67 2.486 -1.626 3.745 1.00 7.18 C ATOM 1065 CG LEU A 67 3.760 -1.772 2.845 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.486 -1.004 1.491 1.00 8.12 C ATOM 1067 CD2 LEU A 67 5.044 -1.169 3.492 1.00 11.66 C ATOM 0 H LEU A 67 3.290 -4.021 4.593 1.00 4.17 H new ATOM 0 HA LEU A 67 3.031 -1.433 5.860 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.658 -2.120 3.236 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.237 -0.566 3.804 1.00 7.18 H new ATOM 0 HG LEU A 67 3.940 -2.837 2.699 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.358 -1.088 0.842 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.620 -1.441 0.994 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.291 0.047 1.702 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.889 -1.304 2.817 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.893 -0.105 3.677 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.249 -1.676 4.435 1.00 11.66 H new ATOM 1079 N HIS A 68 0.264 -1.597 5.770 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.131 -1.900 6.103 1.00 4.17 C ATOM 1081 C HIS A 68 -2.021 -1.307 5.059 1.00 5.32 C ATOM 1082 O HIS A 68 -1.598 -0.388 4.331 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.531 -1.293 7.492 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.543 -1.716 8.586 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.729 -1.125 8.838 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.595 -2.808 9.411 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.328 -1.946 9.725 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.531 -2.926 10.115 1.00 16.30 N ATOM 0 H HIS A 68 0.457 -0.602 5.660 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.241 -2.984 6.146 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.558 -0.206 7.423 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.536 -1.620 7.759 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.105 -0.267 8.435 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.435 -3.483 9.482 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.341 -1.818 10.076 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.241 -1.815 4.952 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.331 -1.418 4.063 1.00 3.97 C ATOM 1098 C LEU A 69 -5.498 -1.138 4.966 1.00 5.07 C ATOM 1099 O LEU A 69 -6.020 -2.028 5.665 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.722 -2.428 2.936 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.034 -2.194 2.241 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.158 -0.899 1.464 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.532 -3.348 1.332 1.00 9.96 C ATOM 0 H LEU A 69 -3.523 -2.595 5.545 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.999 -0.555 3.486 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.933 -2.420 2.184 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.740 -3.429 3.368 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.681 -2.132 3.116 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.146 -0.842 1.007 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.021 -0.055 2.140 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.396 -0.867 0.685 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.486 -3.071 0.882 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.800 -3.534 0.546 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.661 -4.251 1.928 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.925 0.132 4.946 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.190 0.529 5.560 1.00 6.26 C ATOM 1117 C VAL A 70 -8.162 0.658 4.448 1.00 9.22 C ATOM 1118 O VAL A 70 -7.765 1.228 3.456 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.036 1.798 6.326 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.353 2.281 6.846 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.074 1.584 7.557 1.00 8.54 C ATOM 0 H VAL A 70 -5.411 0.898 4.511 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.536 -0.208 6.285 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.620 2.538 5.642 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.207 3.208 7.400 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.030 2.460 6.011 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.782 1.527 7.506 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.972 2.520 8.106 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.489 0.821 8.215 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.095 1.263 7.202 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.305 0.023 4.409 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.285 0.216 3.339 1.00 16.06 C ATOM 1133 C LEU A 71 -11.005 1.603 3.575 1.00 18.09 C ATOM 1134 O LEU A 71 -11.067 2.151 4.670 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.294 -0.968 3.347 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.466 -0.869 2.319 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.865 -0.788 0.939 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.441 -2.079 2.304 1.00 19.57 C ATOM 0 H LEU A 71 -9.596 -0.650 5.118 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.805 0.233 2.361 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.745 -1.890 3.156 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.719 -1.052 4.347 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.045 0.006 2.615 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.662 -0.718 0.199 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.228 0.094 0.871 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.270 -1.681 0.748 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.217 -1.912 1.557 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.890 -2.987 2.058 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.900 -2.188 3.286 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.318 2.237 2.501 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.954 3.546 2.558 1.00 25.83 C ATOM 1152 C ARG A 72 -13.174 3.622 1.649 1.00 27.74 C ATOM 1153 O ARG A 72 -13.243 2.938 0.648 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.978 4.652 2.033 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.339 6.122 2.186 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.203 7.059 1.718 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.772 8.388 1.984 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.213 9.487 1.544 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.076 9.440 0.866 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.844 10.633 1.716 1.00 35.02 N ATOM 0 H ARG A 72 -11.151 1.885 1.558 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.232 3.699 3.601 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.020 4.500 2.530 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.819 4.466 0.971 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.241 6.334 1.611 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.571 6.330 3.231 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.281 6.891 2.275 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.968 6.920 0.663 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.631 8.456 2.530 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.628 8.542 0.683 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.648 10.302 0.527 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.750 10.651 2.184 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.426 11.501 1.381 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.180 4.420 2.029 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.367 4.697 1.178 1.00 30.76 C ATOM 1176 C LEU A 73 -15.346 6.011 0.513 1.00 32.18 C ATOM 1177 O LEU A 73 -14.794 7.001 0.913 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.652 4.478 1.983 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.797 3.165 2.809 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.038 3.253 3.665 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.603 1.876 2.031 1.00 29.11 C ATOM 0 H LEU A 73 -14.204 4.896 2.931 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.334 3.982 0.356 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.759 5.316 2.671 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.491 4.527 1.289 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.944 3.091 3.484 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.145 2.337 4.246 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.954 4.104 4.341 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.912 3.382 3.027 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.725 1.025 2.701 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.342 1.818 1.232 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.602 1.858 1.601 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.116 6.133 -0.592 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.130 7.325 -1.403 1.00 35.33 C ATOM 1195 C ARG A 74 -16.591 8.651 -0.693 1.00 36.22 C ATOM 1196 O ARG A 74 -16.079 9.753 -0.878 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.153 7.119 -2.561 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.615 6.143 -3.621 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.362 6.593 -4.385 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.071 5.656 -5.508 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.122 5.896 -6.435 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.516 7.045 -6.436 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.833 4.959 -7.337 1.00 41.93 N ATOM 0 H ARG A 74 -16.737 5.397 -0.928 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.090 7.453 -1.703 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.090 6.738 -2.156 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.374 8.079 -3.028 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.395 5.194 -3.132 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.407 5.953 -4.345 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.508 7.601 -4.773 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.510 6.633 -3.707 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.614 4.795 -5.578 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.760 7.751 -5.742 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.796 7.241 -7.131 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.329 4.068 -7.323 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.116 5.133 -8.042 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.564 8.521 0.216 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.091 9.577 1.097 1.00 36.07 C ATOM 1219 C GLY A 75 -17.248 9.923 2.268 1.00 36.16 C ATOM 1220 O GLY A 75 -17.542 10.843 3.035 1.00 36.26 O ATOM 0 H GLY A 75 -18.033 7.628 0.367 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.241 10.478 0.503 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.071 9.267 1.458 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.146 9.233 2.542 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.223 9.437 3.660 1.00 36.19 C ATOM 1226 C GLY A 76 -13.765 9.395 3.203 1.00 36.20 C ATOM 1227 O GLY A 76 -12.919 8.728 3.819 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.390 10.099 2.214 1.00 0.00 O ATOM 0 H GLY A 76 -15.850 8.459 1.947 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.429 10.398 4.132 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.390 8.669 4.415 1.00 36.19 H new TER 1232 GLY A 76