USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 55 THR OG1 : rot -69:sc= 2.16 USER MOD Set 1.2: A 57 SER OG : rot -41:sc= 0.992 USER MOD Set 2.1: A 7 THR OG1 : rot 160:sc= 2.04 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.06 USER MOD Single : A 1 MET CE :methyl -170:sc= -0.0115 (180deg=-0.116) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.37 (180deg=2.34) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.23 (180deg=0.161) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -65:sc= 0.0393 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 1.25 (180deg=0.995) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 1.27 (180deg=1.14) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.49 K(o=0.49,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= 0.414 K(o=0.41,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.0648 K(o=0.065,f=-1.5) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0307 USER MOD Single : A 60 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.0098) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 63 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.0263) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.268 -7.586 -4.958 1.00 9.67 N ATOM 2 CA MET A 1 11.152 -8.145 -3.624 1.00 10.38 C ATOM 3 C MET A 1 9.724 -8.215 -3.088 1.00 9.62 C ATOM 4 O MET A 1 8.805 -7.705 -3.694 1.00 9.62 O ATOM 5 CB MET A 1 12.077 -7.254 -2.763 1.00 13.77 C ATOM 6 CG MET A 1 11.578 -5.767 -2.532 1.00 16.29 C ATOM 7 SD MET A 1 12.591 -4.911 -1.335 1.00 17.17 S ATOM 8 CE MET A 1 11.366 -3.585 -1.344 1.00 16.11 C ATOM 0 H1 MET A 1 12.269 -7.560 -5.237 1.00 9.67 H new ATOM 0 H2 MET A 1 10.737 -8.177 -5.629 1.00 9.67 H new ATOM 0 H3 MET A 1 10.881 -6.621 -4.965 1.00 9.67 H new ATOM 0 HA MET A 1 11.447 -9.194 -3.611 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.207 -7.729 -1.791 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.059 -7.219 -3.234 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.596 -5.226 -3.478 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.543 -5.779 -2.191 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.757 -2.725 -0.800 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.150 -3.296 -2.373 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.451 -3.932 -0.865 1.00 16.11 H new ATOM 20 N GLN A 2 9.538 -8.949 -1.959 1.00 9.27 N ATOM 21 CA GLN A 2 8.277 -9.178 -1.304 1.00 9.07 C ATOM 22 C GLN A 2 8.059 -8.180 -0.220 1.00 8.72 C ATOM 23 O GLN A 2 8.870 -8.024 0.679 1.00 8.22 O ATOM 24 CB GLN A 2 7.998 -10.637 -0.732 1.00 14.46 C ATOM 25 CG GLN A 2 8.014 -11.716 -1.820 1.00 17.01 C ATOM 26 CD GLN A 2 7.690 -13.137 -1.281 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.672 -13.448 -0.104 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.494 -14.107 -2.220 1.00 19.49 N ATOM 0 H GLN A 2 10.314 -9.406 -1.481 1.00 9.27 H new ATOM 0 HA GLN A 2 7.562 -9.065 -2.119 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.749 -10.876 0.021 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.030 -10.647 -0.232 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.291 -11.454 -2.592 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.995 -11.730 -2.294 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.505 -13.867 -3.211 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.336 -15.072 -1.931 1.00 19.49 H new ATOM 37 N ILE A 3 6.901 -7.520 -0.231 1.00 5.87 N ATOM 38 CA ILE A 3 6.416 -6.817 0.981 1.00 5.07 C ATOM 39 C ILE A 3 5.109 -7.541 1.415 1.00 4.01 C ATOM 40 O ILE A 3 4.553 -8.307 0.664 1.00 4.61 O ATOM 41 CB ILE A 3 6.193 -5.231 0.810 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.226 -4.918 -0.328 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.600 -4.603 0.414 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.918 -3.404 -0.439 1.00 10.83 C ATOM 0 H ILE A 3 6.285 -7.451 -1.041 1.00 5.87 H new ATOM 0 HA ILE A 3 7.190 -6.871 1.747 1.00 5.07 H new ATOM 0 HB ILE A 3 5.787 -4.829 1.738 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.649 -5.270 -1.269 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.296 -5.465 -0.172 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.495 -3.525 0.288 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.324 -4.807 1.203 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.946 -5.046 -0.520 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.226 -3.233 -1.263 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.469 -3.055 0.491 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.843 -2.857 -0.623 1.00 10.83 H new ATOM 56 N PHE A 4 4.690 -7.420 2.652 1.00 4.55 N ATOM 57 CA PHE A 4 3.379 -7.859 3.148 1.00 4.68 C ATOM 58 C PHE A 4 2.539 -6.691 3.468 1.00 5.30 C ATOM 59 O PHE A 4 2.992 -5.623 3.884 1.00 5.58 O ATOM 60 CB PHE A 4 3.570 -8.682 4.391 1.00 4.83 C ATOM 61 CG PHE A 4 4.650 -9.734 4.235 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.553 -10.636 3.118 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.641 -9.869 5.174 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.488 -11.654 3.045 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.604 -10.885 5.027 1.00 10.61 C ATOM 66 CZ PHE A 4 6.559 -11.751 3.947 1.00 8.90 C ATOM 0 H PHE A 4 5.266 -6.998 3.381 1.00 4.55 H new ATOM 0 HA PHE A 4 2.888 -8.453 2.377 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.826 -8.024 5.222 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.629 -9.168 4.648 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.783 -10.523 2.369 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.682 -9.200 6.021 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.390 -12.398 2.268 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.386 -10.990 5.764 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.335 -12.488 3.801 1.00 8.90 H new ATOM 76 N VAL A 5 1.245 -6.835 3.191 1.00 4.44 N ATOM 77 CA VAL A 5 0.263 -5.795 3.525 1.00 3.87 C ATOM 78 C VAL A 5 -0.844 -6.405 4.317 1.00 4.93 C ATOM 79 O VAL A 5 -1.464 -7.459 3.980 1.00 6.84 O ATOM 80 CB VAL A 5 -0.345 -5.011 2.335 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.167 -3.875 2.886 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.786 -4.444 1.451 1.00 9.13 C ATOM 0 H VAL A 5 0.848 -7.658 2.737 1.00 4.44 H new ATOM 0 HA VAL A 5 0.829 -5.053 4.089 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.968 -5.672 1.732 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.604 -3.310 2.063 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.962 -4.273 3.516 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.530 -3.219 3.479 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.354 -3.894 0.616 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.409 -3.774 2.043 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.395 -5.263 1.069 1.00 9.13 H new ATOM 92 N LYS A 6 -1.005 -5.912 5.566 1.00 6.04 N ATOM 93 CA LYS A 6 -1.958 -6.398 6.546 1.00 6.12 C ATOM 94 C LYS A 6 -3.228 -5.505 6.735 1.00 6.57 C ATOM 95 O LYS A 6 -3.251 -4.302 6.798 1.00 5.76 O ATOM 96 CB LYS A 6 -1.306 -6.563 7.912 1.00 7.45 C ATOM 97 CG LYS A 6 -0.305 -7.790 7.780 1.00 11.12 C ATOM 98 CD LYS A 6 0.343 -8.242 9.187 1.00 14.54 C ATOM 99 CE LYS A 6 -0.655 -8.962 10.116 1.00 18.84 C ATOM 100 NZ LYS A 6 0.159 -9.388 11.224 1.00 20.55 N ATOM 0 H LYS A 6 -0.445 -5.135 5.916 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.285 -7.353 6.136 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.775 -5.657 8.202 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.055 -6.753 8.681 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.835 -8.637 7.344 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.495 -7.524 7.089 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.189 -8.901 8.994 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.734 -7.362 9.698 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.454 -8.295 10.439 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.128 -9.808 9.617 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.432 -9.891 11.916 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.907 -10.023 10.881 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.591 -8.557 11.677 1.00 20.55 H new ATOM 114 N THR A 7 -4.344 -6.204 6.904 1.00 7.41 N ATOM 115 CA THR A 7 -5.680 -5.603 6.988 1.00 7.48 C ATOM 116 C THR A 7 -6.323 -5.902 8.352 1.00 8.75 C ATOM 117 O THR A 7 -5.784 -6.429 9.356 1.00 8.58 O ATOM 118 CB THR A 7 -6.649 -6.061 5.898 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.335 -7.331 6.075 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.788 -6.225 4.595 1.00 9.17 C ATOM 0 H THR A 7 -4.352 -7.220 6.988 1.00 7.41 H new ATOM 0 HA THR A 7 -5.513 -4.535 6.850 1.00 7.48 H new ATOM 0 HB THR A 7 -7.437 -5.308 5.892 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.135 -7.352 5.510 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.427 -6.553 3.775 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.330 -5.270 4.339 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.008 -6.967 4.765 1.00 9.17 H new ATOM 128 N LEU A 8 -7.605 -5.515 8.510 1.00 9.84 N ATOM 129 CA LEU A 8 -8.491 -5.675 9.609 1.00 14.15 C ATOM 130 C LEU A 8 -9.686 -6.503 9.080 1.00 17.37 C ATOM 131 O LEU A 8 -10.780 -6.544 9.640 1.00 17.01 O ATOM 132 CB LEU A 8 -8.950 -4.295 10.077 1.00 16.63 C ATOM 133 CG LEU A 8 -7.817 -3.307 10.497 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.550 -1.944 10.636 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.166 -3.697 11.869 1.00 18.59 C ATOM 0 H LEU A 8 -8.074 -5.021 7.751 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.021 -6.177 10.455 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.529 -3.835 9.276 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.624 -4.425 10.923 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.002 -3.302 9.773 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.836 -1.175 10.931 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.000 -1.674 9.681 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.329 -2.025 11.394 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.384 -2.980 12.117 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.928 -3.688 12.649 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.733 -4.695 11.796 1.00 18.59 H new ATOM 147 N THR A 9 -9.558 -7.141 7.898 1.00 18.33 N ATOM 148 CA THR A 9 -10.673 -7.867 7.209 1.00 19.24 C ATOM 149 C THR A 9 -10.459 -9.373 7.199 1.00 19.48 C ATOM 150 O THR A 9 -11.054 -10.142 6.417 1.00 23.14 O ATOM 151 CB THR A 9 -10.963 -7.339 5.810 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.763 -7.241 5.020 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.535 -5.899 5.903 1.00 19.70 C ATOM 0 H THR A 9 -8.678 -7.174 7.383 1.00 18.33 H new ATOM 0 HA THR A 9 -11.563 -7.663 7.805 1.00 19.24 H new ATOM 0 HB THR A 9 -11.665 -8.034 5.350 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.985 -6.900 4.128 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.741 -5.524 4.901 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.458 -5.911 6.483 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.808 -5.250 6.391 1.00 19.70 H new ATOM 161 N GLY A 10 -9.535 -9.893 8.044 1.00 19.43 N ATOM 162 CA GLY A 10 -9.214 -11.280 8.105 1.00 18.74 C ATOM 163 C GLY A 10 -8.372 -11.775 6.877 1.00 17.62 C ATOM 164 O GLY A 10 -8.627 -12.903 6.420 1.00 19.74 O ATOM 0 H GLY A 10 -9.001 -9.323 8.700 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -8.658 -11.478 9.022 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -10.137 -11.858 8.161 1.00 18.74 H new ATOM 168 N LYS A 11 -7.418 -10.869 6.430 1.00 13.56 N ATOM 169 CA LYS A 11 -6.651 -11.022 5.217 1.00 11.91 C ATOM 170 C LYS A 11 -5.236 -10.389 5.375 1.00 10.18 C ATOM 171 O LYS A 11 -4.919 -9.402 6.038 1.00 9.10 O ATOM 172 CB LYS A 11 -7.398 -10.394 4.052 1.00 13.43 C ATOM 173 CG LYS A 11 -6.886 -10.706 2.638 1.00 16.69 C ATOM 174 CD LYS A 11 -6.949 -12.109 2.240 1.00 17.92 C ATOM 175 CE LYS A 11 -6.752 -12.386 0.720 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.034 -12.216 0.083 1.00 21.93 N ATOM 0 H LYS A 11 -7.191 -10.016 6.941 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.519 -12.085 5.016 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.440 -10.708 4.111 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.383 -9.312 4.185 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.463 -10.118 1.924 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.851 -10.372 2.564 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.188 -12.660 2.793 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.916 -12.511 2.542 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.019 -11.700 0.296 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.374 -13.396 0.559 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.039 -12.719 -0.827 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.780 -12.602 0.696 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.209 -11.204 -0.080 1.00 21.93 H new ATOM 190 N THR A 12 -4.228 -11.001 4.766 1.00 9.63 N ATOM 191 CA THR A 12 -2.829 -10.526 4.691 1.00 9.85 C ATOM 192 C THR A 12 -2.539 -10.847 3.247 1.00 11.66 C ATOM 193 O THR A 12 -3.012 -11.858 2.738 1.00 12.33 O ATOM 194 CB THR A 12 -1.777 -11.211 5.576 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.073 -10.972 6.920 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.394 -10.673 5.283 1.00 9.63 C ATOM 0 H THR A 12 -4.359 -11.889 4.282 1.00 9.63 H new ATOM 0 HA THR A 12 -2.757 -9.496 5.039 1.00 9.85 H new ATOM 0 HB THR A 12 -1.796 -12.280 5.365 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.403 -11.410 7.485 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.334 -11.173 5.922 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.146 -10.857 4.238 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.372 -9.601 5.478 1.00 9.63 H new ATOM 204 N ILE A 13 -1.836 -9.903 2.617 1.00 10.42 N ATOM 205 CA ILE A 13 -1.473 -10.046 1.208 1.00 11.84 C ATOM 206 C ILE A 13 -0.050 -9.864 0.978 1.00 10.55 C ATOM 207 O ILE A 13 0.605 -8.992 1.533 1.00 11.92 O ATOM 208 CB ILE A 13 -2.300 -9.233 0.290 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.486 -7.835 0.806 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.714 -9.936 0.240 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.375 -6.944 -0.069 1.00 16.46 C ATOM 0 H ILE A 13 -1.511 -9.041 3.055 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.704 -11.082 0.960 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.819 -9.166 -0.686 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.917 -7.885 1.806 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.507 -7.365 0.904 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.374 -9.379 -0.426 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.601 -10.955 -0.130 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.144 -9.959 1.241 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.453 -5.954 0.381 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.937 -6.857 -1.063 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.368 -7.386 -0.147 1.00 16.46 H new ATOM 223 N THR A 14 0.582 -10.812 0.283 1.00 9.39 N ATOM 224 CA THR A 14 2.016 -10.631 -0.124 1.00 9.63 C ATOM 225 C THR A 14 2.134 -10.014 -1.505 1.00 11.20 C ATOM 226 O THR A 14 1.362 -10.421 -2.373 1.00 11.63 O ATOM 227 CB THR A 14 2.779 -11.982 -0.291 1.00 10.38 C ATOM 228 OG1 THR A 14 2.696 -12.747 0.855 1.00 16.30 O ATOM 229 CG2 THR A 14 4.282 -11.781 -0.595 1.00 11.66 C ATOM 0 H THR A 14 0.159 -11.692 -0.012 1.00 9.39 H new ATOM 0 HA THR A 14 2.430 -10.013 0.672 1.00 9.63 H new ATOM 0 HB THR A 14 2.299 -12.483 -1.132 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.169 -12.295 1.585 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.765 -12.752 -0.702 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.394 -11.217 -1.521 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.748 -11.232 0.223 1.00 11.66 H new ATOM 237 N LEU A 15 2.946 -8.965 -1.712 1.00 8.29 N ATOM 238 CA LEU A 15 2.955 -8.252 -2.977 1.00 9.03 C ATOM 239 C LEU A 15 4.443 -8.301 -3.402 1.00 8.59 C ATOM 240 O LEU A 15 5.326 -8.012 -2.608 1.00 7.79 O ATOM 241 CB LEU A 15 2.574 -6.745 -2.863 1.00 11.08 C ATOM 242 CG LEU A 15 1.121 -6.460 -2.339 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.915 -4.980 -2.008 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.065 -6.963 -3.415 1.00 15.27 C ATOM 0 H LEU A 15 3.598 -8.601 -1.017 1.00 8.29 H new ATOM 0 HA LEU A 15 2.233 -8.703 -3.658 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.285 -6.256 -2.197 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.686 -6.283 -3.844 1.00 11.08 H new ATOM 0 HG LEU A 15 0.973 -7.009 -1.409 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.103 -4.826 -1.649 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.622 -4.678 -1.235 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.079 -4.381 -2.904 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.944 -6.766 -3.054 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.223 -6.434 -4.355 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.191 -8.034 -3.575 1.00 15.27 H new ATOM 256 N GLU A 16 4.717 -8.581 -4.705 1.00 11.04 N ATOM 257 CA GLU A 16 6.034 -8.610 -5.248 1.00 11.50 C ATOM 258 C GLU A 16 6.090 -7.216 -5.882 1.00 10.13 C ATOM 259 O GLU A 16 5.309 -6.846 -6.733 1.00 9.83 O ATOM 260 CB GLU A 16 6.283 -9.722 -6.316 1.00 17.22 C ATOM 261 CG GLU A 16 7.656 -9.796 -7.091 1.00 23.33 C ATOM 262 CD GLU A 16 8.835 -10.184 -6.232 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.966 -11.297 -5.671 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.769 -9.312 -6.263 1.00 28.90 O ATOM 0 H GLU A 16 3.991 -8.792 -5.390 1.00 11.04 H new ATOM 0 HA GLU A 16 6.794 -8.837 -4.500 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.142 -10.682 -5.820 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.496 -9.631 -7.064 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.562 -10.515 -7.905 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.856 -8.825 -7.545 1.00 23.33 H new ATOM 271 N VAL A 17 7.212 -6.565 -5.573 1.00 8.99 N ATOM 272 CA VAL A 17 7.416 -5.169 -5.834 1.00 8.85 C ATOM 273 C VAL A 17 8.914 -4.800 -5.860 1.00 8.04 C ATOM 274 O VAL A 17 9.744 -5.475 -5.275 1.00 8.99 O ATOM 275 CB VAL A 17 6.888 -4.169 -4.755 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.325 -4.301 -4.674 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.418 -4.377 -3.315 1.00 10.54 C ATOM 0 H VAL A 17 8.010 -7.016 -5.126 1.00 8.99 H new ATOM 0 HA VAL A 17 6.876 -5.066 -6.775 1.00 8.85 H new ATOM 0 HB VAL A 17 7.246 -3.194 -5.086 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.940 -3.609 -3.925 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.889 -4.064 -5.645 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.060 -5.321 -4.396 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.983 -3.626 -2.655 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.141 -5.371 -2.965 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.504 -4.280 -3.309 1.00 10.54 H new ATOM 287 N GLU A 18 9.331 -3.753 -6.543 1.00 7.29 N ATOM 288 CA GLU A 18 10.688 -3.179 -6.445 1.00 7.08 C ATOM 289 C GLU A 18 10.698 -2.017 -5.544 1.00 6.45 C ATOM 290 O GLU A 18 9.736 -1.304 -5.444 1.00 5.28 O ATOM 291 CB GLU A 18 11.226 -2.621 -7.782 1.00 10.28 C ATOM 292 CG GLU A 18 11.442 -3.620 -8.829 1.00 12.65 C ATOM 293 CD GLU A 18 12.509 -4.706 -8.495 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.712 -4.338 -8.665 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.176 -5.851 -8.050 1.00 14.33 O ATOM 0 H GLU A 18 8.733 -3.255 -7.202 1.00 7.29 H new ATOM 0 HA GLU A 18 11.302 -4.010 -6.098 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.526 -1.873 -8.154 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.169 -2.108 -7.591 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.494 -4.116 -9.038 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.742 -3.107 -9.743 1.00 12.65 H new ATOM 302 N PRO A 19 11.737 -1.705 -4.778 1.00 7.24 N ATOM 303 CA PRO A 19 11.806 -0.559 -3.842 1.00 7.07 C ATOM 304 C PRO A 19 11.660 0.743 -4.593 1.00 6.65 C ATOM 305 O PRO A 19 11.345 1.808 -3.974 1.00 6.37 O ATOM 306 CB PRO A 19 13.119 -0.746 -3.132 1.00 7.61 C ATOM 307 CG PRO A 19 14.005 -1.511 -4.162 1.00 8.16 C ATOM 308 CD PRO A 19 13.032 -2.372 -4.868 1.00 7.49 C ATOM 0 HA PRO A 19 10.997 -0.519 -3.113 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.563 0.211 -2.858 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.996 -1.316 -2.211 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.509 -0.828 -4.846 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.780 -2.098 -3.669 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.323 -2.512 -5.909 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.990 -3.362 -4.413 1.00 7.49 H new ATOM 316 N SER A 20 11.763 0.775 -5.940 1.00 6.80 N ATOM 317 CA SER A 20 11.710 1.922 -6.865 1.00 6.28 C ATOM 318 C SER A 20 10.266 2.129 -7.344 1.00 8.45 C ATOM 319 O SER A 20 10.039 3.101 -8.105 1.00 7.26 O ATOM 320 CB SER A 20 12.522 1.725 -8.138 1.00 8.57 C ATOM 321 OG SER A 20 11.994 0.702 -9.054 1.00 11.13 O ATOM 0 H SER A 20 11.899 -0.094 -6.457 1.00 6.80 H new ATOM 0 HA SER A 20 12.114 2.762 -6.299 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.575 2.675 -8.669 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.542 1.455 -7.864 1.00 8.57 H new ATOM 0 HG SER A 20 12.571 0.641 -9.844 1.00 11.13 H new ATOM 327 N ASP A 21 9.318 1.188 -7.152 1.00 7.50 N ATOM 328 CA ASP A 21 7.982 1.397 -7.502 1.00 7.70 C ATOM 329 C ASP A 21 7.306 2.467 -6.654 1.00 7.08 C ATOM 330 O ASP A 21 7.562 2.655 -5.458 1.00 8.11 O ATOM 331 CB ASP A 21 7.281 0.078 -7.250 1.00 11.00 C ATOM 332 CG ASP A 21 7.638 -0.886 -8.389 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.677 -0.472 -9.614 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.812 -2.075 -8.080 1.00 18.03 O ATOM 0 H ASP A 21 9.505 0.272 -6.745 1.00 7.50 H new ATOM 0 HA ASP A 21 7.929 1.735 -8.537 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.589 -0.338 -6.291 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.202 0.225 -7.202 1.00 11.00 H new ATOM 339 N THR A 22 6.386 3.210 -7.271 1.00 5.37 N ATOM 340 CA THR A 22 5.559 4.111 -6.487 1.00 6.01 C ATOM 341 C THR A 22 4.586 3.435 -5.655 1.00 8.01 C ATOM 342 O THR A 22 4.141 2.284 -5.980 1.00 8.11 O ATOM 343 CB THR A 22 4.968 5.279 -7.260 1.00 8.92 C ATOM 344 OG1 THR A 22 4.155 4.728 -8.273 1.00 10.22 O ATOM 345 CG2 THR A 22 6.111 6.114 -7.879 1.00 9.65 C ATOM 0 H THR A 22 6.202 3.205 -8.274 1.00 5.37 H new ATOM 0 HA THR A 22 6.270 4.572 -5.802 1.00 6.01 H new ATOM 0 HB THR A 22 4.383 5.934 -6.614 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.751 5.451 -8.797 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.690 6.952 -8.434 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.757 6.491 -7.086 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.694 5.488 -8.554 1.00 9.65 H new ATOM 353 N ILE A 23 4.014 4.155 -4.684 1.00 8.32 N ATOM 354 CA ILE A 23 2.819 3.819 -3.927 1.00 9.92 C ATOM 355 C ILE A 23 1.601 3.691 -4.806 1.00 10.01 C ATOM 356 O ILE A 23 0.770 2.754 -4.718 1.00 8.71 O ATOM 357 CB ILE A 23 2.541 4.854 -2.780 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.754 5.347 -1.971 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.521 4.175 -1.821 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.634 4.241 -1.380 1.00 12.30 C ATOM 0 H ILE A 23 4.407 5.050 -4.391 1.00 8.32 H new ATOM 0 HA ILE A 23 3.016 2.846 -3.476 1.00 9.92 H new ATOM 0 HB ILE A 23 2.178 5.762 -3.262 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.370 5.975 -2.615 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.396 5.979 -1.158 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.289 4.852 -0.999 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.608 3.941 -2.368 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.951 3.256 -1.424 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.461 4.689 -0.829 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.040 3.625 -0.705 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.028 3.621 -2.185 1.00 12.30 H new ATOM 372 N GLU A 24 1.459 4.629 -5.752 1.00 9.54 N ATOM 373 CA GLU A 24 0.448 4.490 -6.770 1.00 11.81 C ATOM 374 C GLU A 24 0.513 3.121 -7.557 1.00 11.14 C ATOM 375 O GLU A 24 -0.456 2.443 -7.736 1.00 10.62 O ATOM 376 CB GLU A 24 0.527 5.662 -7.784 1.00 19.24 C ATOM 377 CG GLU A 24 -0.502 5.544 -8.928 1.00 27.76 C ATOM 378 CD GLU A 24 -0.247 6.536 -10.135 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.924 6.852 -10.382 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.221 7.016 -10.716 1.00 34.80 O ATOM 0 H GLU A 24 2.028 5.473 -5.821 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.502 4.507 -6.237 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.368 6.602 -7.256 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.530 5.700 -8.208 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.494 4.521 -9.305 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.498 5.727 -8.526 1.00 27.76 H new ATOM 387 N ASN A 25 1.734 2.611 -7.906 1.00 9.43 N ATOM 388 CA ASN A 25 1.961 1.319 -8.503 1.00 10.96 C ATOM 389 C ASN A 25 1.585 0.192 -7.581 1.00 9.68 C ATOM 390 O ASN A 25 1.038 -0.790 -8.014 1.00 9.33 O ATOM 391 CB ASN A 25 3.441 1.270 -8.933 1.00 16.78 C ATOM 392 CG ASN A 25 3.735 0.257 -10.047 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.100 -0.879 -9.718 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.738 0.646 -11.361 1.00 24.70 N ATOM 0 H ASN A 25 2.598 3.133 -7.761 1.00 9.43 H new ATOM 0 HA ASN A 25 1.319 1.185 -9.373 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.744 2.262 -9.269 1.00 16.78 H new ATOM 0 HB3 ASN A 25 4.053 1.027 -8.064 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.044 -0.004 -12.085 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.434 1.586 -11.615 1.00 24.70 H new ATOM 401 N VAL A 26 1.872 0.350 -6.286 1.00 6.52 N ATOM 402 CA VAL A 26 1.368 -0.519 -5.274 1.00 5.53 C ATOM 403 C VAL A 26 -0.155 -0.578 -5.252 1.00 4.42 C ATOM 404 O VAL A 26 -0.666 -1.677 -5.261 1.00 3.40 O ATOM 405 CB VAL A 26 1.963 -0.245 -3.934 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.330 -1.176 -2.837 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.473 -0.438 -4.027 1.00 8.12 C ATOM 0 H VAL A 26 2.468 1.098 -5.930 1.00 6.52 H new ATOM 0 HA VAL A 26 1.696 -1.523 -5.544 1.00 5.53 H new ATOM 0 HB VAL A 26 1.749 0.781 -3.637 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.781 -0.956 -1.869 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.256 -0.999 -2.785 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.514 -2.219 -3.095 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.925 -0.242 -3.055 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.691 -1.463 -4.328 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.883 0.252 -4.764 1.00 8.12 H new ATOM 417 N LYS A 27 -0.920 0.539 -5.354 1.00 2.64 N ATOM 418 CA LYS A 27 -2.403 0.534 -5.310 1.00 4.14 C ATOM 419 C LYS A 27 -3.066 -0.186 -6.522 1.00 5.58 C ATOM 420 O LYS A 27 -4.051 -0.937 -6.443 1.00 4.11 O ATOM 421 CB LYS A 27 -3.055 1.929 -4.983 1.00 3.97 C ATOM 422 CG LYS A 27 -2.621 2.525 -3.651 1.00 7.45 C ATOM 423 CD LYS A 27 -3.465 3.786 -3.406 1.00 9.02 C ATOM 424 CE LYS A 27 -2.787 5.075 -3.707 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.693 6.195 -3.474 1.00 15.47 N ATOM 0 H LYS A 27 -0.523 1.471 -5.469 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.634 -0.084 -4.442 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.806 2.630 -5.780 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.139 1.819 -4.983 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.765 1.806 -2.845 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.560 2.773 -3.671 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.369 3.721 -4.011 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.779 3.795 -2.362 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.900 5.181 -3.082 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.450 5.082 -4.743 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.140 7.056 -3.288 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.288 6.341 -4.314 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.298 5.988 -2.654 1.00 15.47 H new ATOM 439 N ALA A 28 -2.386 -0.126 -7.696 1.00 6.61 N ATOM 440 CA ALA A 28 -2.766 -0.806 -8.868 1.00 7.74 C ATOM 441 C ALA A 28 -2.702 -2.319 -8.669 1.00 9.17 C ATOM 442 O ALA A 28 -3.596 -3.067 -9.119 1.00 11.45 O ATOM 443 CB ALA A 28 -1.990 -0.322 -10.102 1.00 7.68 C ATOM 0 H ALA A 28 -1.537 0.427 -7.811 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.808 -0.561 -9.072 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.320 -0.877 -10.980 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.175 0.741 -10.254 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.923 -0.486 -9.948 1.00 7.68 H new ATOM 449 N LYS A 29 -1.651 -2.715 -7.948 1.00 8.96 N ATOM 450 CA LYS A 29 -1.240 -4.087 -7.798 1.00 7.90 C ATOM 451 C LYS A 29 -2.116 -4.713 -6.701 1.00 6.92 C ATOM 452 O LYS A 29 -2.262 -5.921 -6.697 1.00 6.87 O ATOM 453 CB LYS A 29 0.249 -4.067 -7.339 1.00 10.28 C ATOM 454 CG LYS A 29 0.984 -5.415 -7.546 1.00 14.94 C ATOM 455 CD LYS A 29 2.537 -5.215 -7.607 1.00 19.69 C ATOM 456 CE LYS A 29 2.950 -5.714 -8.985 1.00 22.63 C ATOM 457 NZ LYS A 29 4.399 -5.724 -9.047 1.00 24.98 N ATOM 0 H LYS A 29 -1.054 -2.060 -7.443 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.342 -4.657 -8.721 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.778 -3.287 -7.887 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.291 -3.799 -6.283 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.735 -6.096 -6.732 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.639 -5.881 -8.469 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.805 -4.167 -7.471 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.038 -5.777 -6.818 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.555 -6.714 -9.161 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.541 -5.068 -9.762 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.706 -6.217 -9.910 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.753 -4.746 -9.063 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.779 -6.216 -8.213 1.00 24.98 H new ATOM 471 N ILE A 30 -2.654 -3.977 -5.719 1.00 4.57 N ATOM 472 CA ILE A 30 -3.637 -4.426 -4.750 1.00 5.58 C ATOM 473 C ILE A 30 -4.996 -4.588 -5.477 1.00 7.26 C ATOM 474 O ILE A 30 -5.654 -5.622 -5.348 1.00 9.46 O ATOM 475 CB ILE A 30 -3.688 -3.506 -3.524 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.402 -3.615 -2.757 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.877 -3.927 -2.556 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.324 -2.862 -1.378 1.00 2.00 C ATOM 0 H ILE A 30 -2.394 -3.000 -5.580 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.356 -5.397 -4.343 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.843 -2.485 -3.873 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.204 -4.672 -2.577 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.597 -3.243 -3.391 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.896 -3.262 -1.692 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.824 -3.855 -3.090 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.727 -4.953 -2.221 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.343 -3.023 -0.930 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.479 -1.795 -1.537 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.095 -3.245 -0.710 1.00 2.00 H new ATOM 490 N GLN A 31 -5.383 -3.603 -6.314 1.00 7.06 N ATOM 491 CA GLN A 31 -6.610 -3.617 -7.133 1.00 8.67 C ATOM 492 C GLN A 31 -6.617 -4.854 -8.030 1.00 10.90 C ATOM 493 O GLN A 31 -7.663 -5.552 -8.174 1.00 9.63 O ATOM 494 CB GLN A 31 -6.727 -2.353 -8.024 1.00 9.12 C ATOM 495 CG GLN A 31 -8.033 -2.177 -8.869 1.00 10.76 C ATOM 496 CD GLN A 31 -7.917 -0.984 -9.828 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.841 -0.537 -10.249 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.062 -0.361 -9.990 1.00 14.76 N ATOM 0 H GLN A 31 -4.834 -2.753 -6.441 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.458 -3.634 -6.449 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.623 -1.479 -7.381 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.880 -2.347 -8.710 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.227 -3.087 -9.438 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.883 -2.030 -8.203 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.922 -0.771 -9.625 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.091 0.532 -10.481 1.00 14.76 H new ATOM 507 N ASP A 32 -5.487 -5.198 -8.610 1.00 10.93 N ATOM 508 CA ASP A 32 -5.249 -6.398 -9.396 1.00 14.01 C ATOM 509 C ASP A 32 -5.394 -7.651 -8.605 1.00 14.04 C ATOM 510 O ASP A 32 -5.952 -8.646 -9.086 1.00 13.39 O ATOM 511 CB ASP A 32 -3.886 -6.145 -10.106 1.00 18.01 C ATOM 512 CG ASP A 32 -3.512 -7.284 -11.039 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.981 -7.362 -12.225 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.694 -8.073 -10.530 1.00 25.17 O ATOM 0 H ASP A 32 -4.655 -4.612 -8.543 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.008 -6.579 -10.157 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.939 -5.215 -10.672 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.105 -6.018 -9.357 1.00 18.01 H new ATOM 519 N LYS A 33 -4.872 -7.755 -7.336 1.00 14.22 N ATOM 520 CA LYS A 33 -5.034 -8.947 -6.464 1.00 14.00 C ATOM 521 C LYS A 33 -6.510 -9.156 -6.001 1.00 12.37 C ATOM 522 O LYS A 33 -7.035 -10.268 -6.173 1.00 12.17 O ATOM 523 CB LYS A 33 -4.053 -8.845 -5.291 1.00 18.62 C ATOM 524 CG LYS A 33 -3.609 -10.209 -4.715 1.00 24.00 C ATOM 525 CD LYS A 33 -2.503 -9.923 -3.670 1.00 27.61 C ATOM 526 CE LYS A 33 -1.789 -11.142 -3.096 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.063 -11.919 -4.106 1.00 30.06 N ATOM 0 H LYS A 33 -4.330 -7.009 -6.901 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.795 -9.840 -7.041 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.170 -8.296 -5.618 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.515 -8.261 -4.495 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.451 -10.725 -4.253 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.233 -10.857 -5.506 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.757 -9.274 -4.129 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.947 -9.366 -2.845 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.089 -10.816 -2.327 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.520 -11.787 -2.609 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.601 -12.732 -3.652 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.730 -12.259 -4.828 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.343 -11.318 -4.555 1.00 30.06 H new ATOM 541 N GLU A 34 -7.087 -8.088 -5.423 1.00 10.11 N ATOM 542 CA GLU A 34 -8.147 -8.148 -4.398 1.00 10.07 C ATOM 543 C GLU A 34 -9.402 -7.447 -4.860 1.00 9.32 C ATOM 544 O GLU A 34 -10.470 -7.625 -4.282 1.00 11.61 O ATOM 545 CB GLU A 34 -7.610 -7.517 -3.038 1.00 14.77 C ATOM 546 CG GLU A 34 -6.535 -8.389 -2.371 1.00 18.75 C ATOM 547 CD GLU A 34 -6.909 -9.722 -1.819 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.744 -9.728 -0.895 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.442 -10.756 -2.266 1.00 25.19 O ATOM 0 H GLU A 34 -6.822 -7.132 -5.662 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.407 -9.193 -4.228 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.199 -6.527 -3.237 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.444 -7.383 -2.349 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.744 -8.549 -3.103 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.102 -7.808 -1.556 1.00 18.75 H new ATOM 556 N GLY A 35 -9.361 -6.701 -6.008 1.00 7.22 N ATOM 557 CA GLY A 35 -10.427 -5.854 -6.609 1.00 6.29 C ATOM 558 C GLY A 35 -10.824 -4.686 -5.804 1.00 6.93 C ATOM 559 O GLY A 35 -11.998 -4.275 -5.808 1.00 7.41 O ATOM 0 H GLY A 35 -8.514 -6.679 -6.576 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.086 -5.505 -7.584 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.307 -6.473 -6.782 1.00 6.29 H new ATOM 563 N ILE A 36 -9.874 -4.057 -5.083 1.00 5.86 N ATOM 564 CA ILE A 36 -10.158 -2.941 -4.130 1.00 6.07 C ATOM 565 C ILE A 36 -9.627 -1.789 -4.891 1.00 6.36 C ATOM 566 O ILE A 36 -8.477 -1.767 -5.281 1.00 6.18 O ATOM 567 CB ILE A 36 -9.460 -3.023 -2.754 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.802 -4.350 -2.018 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.895 -1.815 -1.886 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.971 -4.452 -0.677 1.00 9.49 C ATOM 0 H ILE A 36 -8.885 -4.301 -5.138 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.212 -2.919 -3.855 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.382 -3.000 -2.915 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.869 -4.390 -1.799 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.577 -5.201 -2.661 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.404 -1.870 -0.914 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.611 -0.888 -2.384 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.976 -1.836 -1.748 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.216 -5.384 -0.167 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.906 -4.433 -0.907 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.218 -3.609 -0.031 1.00 9.49 H new ATOM 582 N PRO A 37 -10.444 -0.730 -5.208 1.00 8.65 N ATOM 583 CA PRO A 37 -9.934 0.381 -6.002 1.00 9.18 C ATOM 584 C PRO A 37 -8.931 1.239 -5.283 1.00 9.85 C ATOM 585 O PRO A 37 -9.081 1.348 -4.060 1.00 8.51 O ATOM 586 CB PRO A 37 -11.189 1.224 -6.333 1.00 11.42 C ATOM 587 CG PRO A 37 -12.273 0.172 -6.507 1.00 9.27 C ATOM 588 CD PRO A 37 -11.929 -0.900 -5.398 1.00 8.33 C ATOM 0 HA PRO A 37 -9.402 0.000 -6.874 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.429 1.922 -5.531 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.051 1.815 -7.239 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.268 0.593 -6.363 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.253 -0.263 -7.506 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.477 -0.715 -4.474 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.181 -1.910 -5.721 1.00 8.33 H new ATOM 596 N PRO A 38 -7.993 1.948 -5.886 1.00 8.71 N ATOM 597 CA PRO A 38 -7.035 2.831 -5.236 1.00 9.08 C ATOM 598 C PRO A 38 -7.564 3.938 -4.356 1.00 9.28 C ATOM 599 O PRO A 38 -6.987 4.257 -3.301 1.00 6.50 O ATOM 600 CB PRO A 38 -6.274 3.475 -6.376 1.00 10.31 C ATOM 601 CG PRO A 38 -6.144 2.338 -7.413 1.00 10.81 C ATOM 602 CD PRO A 38 -7.500 1.654 -7.225 1.00 12.00 C ATOM 0 HA PRO A 38 -6.466 2.211 -4.543 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.812 4.331 -6.784 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.298 3.837 -6.053 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.003 2.712 -8.427 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.308 1.672 -7.199 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.208 2.008 -7.974 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.402 0.577 -7.363 1.00 12.00 H new ATOM 610 N ASP A 39 -8.695 4.673 -4.670 1.00 11.20 N ATOM 611 CA ASP A 39 -9.176 5.766 -3.829 1.00 14.96 C ATOM 612 C ASP A 39 -9.930 5.130 -2.634 1.00 13.99 C ATOM 613 O ASP A 39 -10.236 5.863 -1.695 1.00 13.75 O ATOM 614 CB ASP A 39 -10.290 6.529 -4.580 1.00 24.16 C ATOM 615 CG ASP A 39 -9.670 7.347 -5.722 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.843 8.282 -5.380 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.904 7.026 -6.907 1.00 34.22 O ATOM 0 H ASP A 39 -9.264 4.505 -5.500 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.336 6.402 -3.551 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.022 5.826 -4.978 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.821 7.188 -3.893 1.00 24.16 H new ATOM 622 N GLN A 40 -10.197 3.769 -2.612 1.00 11.60 N ATOM 623 CA GLN A 40 -10.874 3.206 -1.464 1.00 10.76 C ATOM 624 C GLN A 40 -9.787 2.659 -0.509 1.00 8.01 C ATOM 625 O GLN A 40 -10.114 2.258 0.581 1.00 8.96 O ATOM 626 CB GLN A 40 -11.872 2.073 -1.738 1.00 11.14 C ATOM 627 CG GLN A 40 -13.058 2.371 -2.691 1.00 14.85 C ATOM 628 CD GLN A 40 -13.858 1.157 -2.859 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.735 0.113 -2.181 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.755 1.145 -3.835 1.00 18.16 N ATOM 0 H GLN A 40 -9.954 3.108 -3.350 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.475 4.018 -1.054 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.317 1.229 -2.147 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.283 1.750 -0.782 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.674 3.173 -2.284 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.687 2.713 -3.657 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.890 1.974 -4.414 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.310 0.307 -4.007 1.00 18.16 H new ATOM 639 N GLN A 41 -8.524 2.504 -0.964 1.00 6.52 N ATOM 640 CA GLN A 41 -7.449 1.956 -0.185 1.00 3.87 C ATOM 641 C GLN A 41 -6.872 3.163 0.564 1.00 4.79 C ATOM 642 O GLN A 41 -6.621 4.223 -0.034 1.00 6.34 O ATOM 643 CB GLN A 41 -6.298 1.351 -1.108 1.00 4.20 C ATOM 644 CG GLN A 41 -6.768 0.143 -1.877 1.00 3.20 C ATOM 645 CD GLN A 41 -5.631 -0.259 -2.787 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.488 -0.243 -2.320 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.898 -0.567 -4.026 1.00 7.13 N ATOM 0 H GLN A 41 -8.242 2.770 -1.908 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.805 1.152 0.459 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.954 2.114 -1.806 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.443 1.077 -0.489 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.028 -0.670 -1.200 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.663 0.375 -2.454 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.863 -0.563 -4.356 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.142 -0.812 -4.665 1.00 7.13 H new ATOM 656 N ARG A 42 -6.470 3.056 1.782 1.00 5.73 N ATOM 657 CA ARG A 42 -5.539 3.898 2.423 1.00 6.97 C ATOM 658 C ARG A 42 -4.388 2.998 2.850 1.00 7.15 C ATOM 659 O ARG A 42 -4.581 1.937 3.452 1.00 7.33 O ATOM 660 CB ARG A 42 -6.229 4.691 3.542 1.00 13.23 C ATOM 661 CG ARG A 42 -5.376 5.669 4.331 1.00 21.27 C ATOM 662 CD ARG A 42 -6.043 6.233 5.559 1.00 26.14 C ATOM 663 NE ARG A 42 -6.944 7.366 5.184 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.230 7.437 5.533 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.717 6.503 6.375 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.982 8.346 4.937 1.00 36.39 N ATOM 0 H ARG A 42 -6.814 2.319 2.397 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.129 4.677 1.780 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.057 5.246 3.101 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.661 3.978 4.244 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.455 5.168 4.631 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.092 6.493 3.677 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.617 5.453 6.060 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.288 6.578 6.266 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.553 8.128 4.630 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.106 5.767 6.728 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.696 6.533 6.659 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.575 8.964 4.235 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.969 8.429 5.179 1.00 36.39 H new ATOM 680 N LEU A 43 -3.159 3.412 2.521 1.00 4.65 N ATOM 681 CA LEU A 43 -2.014 2.649 3.016 1.00 3.51 C ATOM 682 C LEU A 43 -1.277 3.393 4.107 1.00 5.56 C ATOM 683 O LEU A 43 -0.891 4.548 3.938 1.00 4.19 O ATOM 684 CB LEU A 43 -1.023 2.442 1.833 1.00 3.74 C ATOM 685 CG LEU A 43 -1.407 1.288 0.868 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.386 1.177 -0.238 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.572 -0.069 1.615 1.00 6.41 C ATOM 0 H LEU A 43 -2.939 4.226 1.946 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.379 1.705 3.420 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.958 3.369 1.263 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.030 2.246 2.237 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.377 1.527 0.431 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.664 0.365 -0.910 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.350 2.113 -0.796 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.595 0.973 0.191 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.841 -0.847 0.901 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.633 -0.332 2.103 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.358 0.022 2.365 1.00 6.41 H new ATOM 699 N ILE A 44 -1.074 2.723 5.279 1.00 4.58 N ATOM 700 CA ILE A 44 -0.421 3.204 6.480 1.00 5.55 C ATOM 701 C ILE A 44 0.894 2.425 6.669 1.00 5.46 C ATOM 702 O ILE A 44 1.071 1.205 6.561 1.00 6.04 O ATOM 703 CB ILE A 44 -1.349 3.063 7.662 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.724 3.725 7.393 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.782 3.720 8.913 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.639 5.169 6.891 1.00 13.90 C ATOM 0 H ILE A 44 -1.397 1.762 5.391 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.180 4.263 6.392 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.462 1.990 7.814 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.264 3.128 6.658 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.310 3.706 8.312 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.482 3.595 9.739 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.169 3.254 9.170 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.627 4.783 8.727 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.644 5.557 6.728 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.129 5.783 7.633 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.083 5.196 5.954 1.00 13.90 H new ATOM 718 N PHE A 45 1.952 3.192 6.967 1.00 6.75 N ATOM 719 CA PHE A 45 3.202 2.655 7.431 1.00 4.70 C ATOM 720 C PHE A 45 3.863 3.728 8.264 1.00 6.34 C ATOM 721 O PHE A 45 3.893 4.887 7.853 1.00 5.45 O ATOM 722 CB PHE A 45 4.103 2.155 6.244 1.00 5.51 C ATOM 723 CG PHE A 45 5.456 1.543 6.644 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.550 0.163 7.008 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.602 2.329 6.470 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.822 -0.366 7.345 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.814 1.781 6.801 1.00 6.64 C ATOM 728 CZ PHE A 45 7.945 0.455 7.186 1.00 6.84 C ATOM 0 H PHE A 45 1.946 4.209 6.886 1.00 6.75 H new ATOM 0 HA PHE A 45 3.038 1.767 8.042 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.543 1.412 5.675 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.289 2.995 5.575 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.670 -0.463 7.026 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.533 3.336 6.087 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.922 -1.376 7.715 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.696 2.402 6.761 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.929 0.049 7.366 1.00 6.84 H new ATOM 738 N ALA A 46 4.349 3.318 9.436 1.00 6.53 N ATOM 739 CA ALA A 46 5.048 4.104 10.391 1.00 7.15 C ATOM 740 C ALA A 46 4.141 5.117 11.058 1.00 9.00 C ATOM 741 O ALA A 46 4.543 6.131 11.616 1.00 11.15 O ATOM 742 CB ALA A 46 6.353 4.787 9.855 1.00 8.99 C ATOM 0 H ALA A 46 4.244 2.351 9.743 1.00 6.53 H new ATOM 0 HA ALA A 46 5.385 3.386 11.139 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.816 5.364 10.655 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.049 4.022 9.510 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.103 5.450 9.027 1.00 8.99 H new ATOM 748 N GLY A 47 2.827 4.834 11.080 1.00 9.35 N ATOM 749 CA GLY A 47 1.775 5.785 11.518 1.00 11.68 C ATOM 750 C GLY A 47 1.362 6.829 10.503 1.00 11.14 C ATOM 751 O GLY A 47 0.557 7.693 10.728 1.00 13.93 O ATOM 0 H GLY A 47 2.455 3.929 10.792 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.892 5.213 11.802 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.126 6.297 12.414 1.00 11.68 H new ATOM 755 N LYS A 48 1.957 6.796 9.304 1.00 10.47 N ATOM 756 CA LYS A 48 1.900 7.691 8.171 1.00 8.82 C ATOM 757 C LYS A 48 1.144 7.129 7.010 1.00 7.68 C ATOM 758 O LYS A 48 1.397 5.967 6.676 1.00 6.47 O ATOM 759 CB LYS A 48 3.301 8.063 7.631 1.00 9.74 C ATOM 760 CG LYS A 48 4.380 8.533 8.608 1.00 14.14 C ATOM 761 CD LYS A 48 4.345 10.028 8.931 1.00 16.32 C ATOM 762 CE LYS A 48 5.343 10.402 10.002 1.00 20.04 C ATOM 763 NZ LYS A 48 5.403 11.896 10.125 1.00 23.92 N ATOM 0 H LYS A 48 2.580 6.017 9.090 1.00 10.47 H new ATOM 0 HA LYS A 48 1.389 8.568 8.568 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.692 7.191 7.106 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.167 8.849 6.888 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.278 7.972 9.537 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.358 8.288 8.193 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.554 10.599 8.026 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.343 10.304 9.258 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.054 9.959 10.955 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.327 10.007 9.752 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.089 12.156 10.862 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.697 12.308 9.216 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.464 12.261 10.382 1.00 23.92 H new ATOM 777 N GLN A 49 0.266 7.915 6.449 1.00 8.89 N ATOM 778 CA GLN A 49 -0.304 7.640 5.140 1.00 7.18 C ATOM 779 C GLN A 49 0.813 7.796 4.061 1.00 8.23 C ATOM 780 O GLN A 49 1.531 8.776 3.995 1.00 9.70 O ATOM 781 CB GLN A 49 -1.430 8.677 4.912 1.00 11.67 C ATOM 782 CG GLN A 49 -2.650 8.416 5.852 1.00 15.82 C ATOM 783 CD GLN A 49 -3.649 9.518 5.671 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.706 9.345 5.072 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.296 10.746 6.154 1.00 20.67 N ATOM 0 H GLN A 49 -0.082 8.771 6.882 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.705 6.628 5.075 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.042 9.681 5.088 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.756 8.639 3.873 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.105 7.453 5.620 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.322 8.371 6.891 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.412 10.865 6.649 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.917 11.544 6.020 1.00 20.67 H new ATOM 794 N LEU A 50 0.842 6.795 3.121 1.00 6.51 N ATOM 795 CA LEU A 50 1.864 6.799 2.075 1.00 7.41 C ATOM 796 C LEU A 50 1.391 7.564 0.854 1.00 8.27 C ATOM 797 O LEU A 50 0.339 7.404 0.276 1.00 8.34 O ATOM 798 CB LEU A 50 2.345 5.377 1.811 1.00 7.13 C ATOM 799 CG LEU A 50 2.963 4.583 3.056 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.339 3.184 2.548 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.140 5.213 3.742 1.00 9.11 C ATOM 0 H LEU A 50 0.187 6.014 3.084 1.00 6.51 H new ATOM 0 HA LEU A 50 2.746 7.346 2.409 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.505 4.801 1.423 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.098 5.413 1.023 1.00 7.13 H new ATOM 0 HG LEU A 50 2.197 4.578 3.832 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.766 2.603 3.365 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.448 2.681 2.173 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.070 3.273 1.745 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.463 4.578 4.567 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.957 5.328 3.030 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.855 6.192 4.128 1.00 9.11 H new ATOM 813 N GLU A 51 2.194 8.514 0.366 1.00 9.43 N ATOM 814 CA GLU A 51 1.812 9.440 -0.703 1.00 11.90 C ATOM 815 C GLU A 51 2.160 8.917 -2.079 1.00 11.49 C ATOM 816 O GLU A 51 3.137 8.260 -2.268 1.00 9.88 O ATOM 817 CB GLU A 51 2.347 10.856 -0.469 1.00 16.56 C ATOM 818 CG GLU A 51 1.969 11.409 0.924 1.00 26.06 C ATOM 819 CD GLU A 51 2.425 12.882 1.106 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.635 13.195 1.333 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.555 13.791 1.092 1.00 32.13 O ATOM 0 H GLU A 51 3.143 8.663 0.709 1.00 9.43 H new ATOM 0 HA GLU A 51 0.725 9.509 -0.668 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.432 10.853 -0.573 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.955 11.521 -1.239 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.889 11.344 1.060 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.425 10.790 1.696 1.00 26.06 H new ATOM 828 N ASP A 52 1.254 9.241 -3.071 1.00 12.71 N ATOM 829 CA ASP A 52 1.025 8.428 -4.253 1.00 16.56 C ATOM 830 C ASP A 52 2.269 8.275 -5.214 1.00 15.83 C ATOM 831 O ASP A 52 2.568 7.129 -5.621 1.00 17.21 O ATOM 832 CB ASP A 52 -0.240 8.979 -4.935 1.00 21.05 C ATOM 833 CG ASP A 52 -1.516 9.016 -4.026 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.738 8.072 -3.182 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.286 9.996 -4.094 1.00 28.37 O ATOM 0 H ASP A 52 0.678 10.082 -3.041 1.00 12.71 H new ATOM 0 HA ASP A 52 0.869 7.392 -3.953 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.034 9.989 -5.288 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.455 8.372 -5.814 1.00 21.05 H new ATOM 840 N GLY A 53 2.947 9.418 -5.417 1.00 15.00 N ATOM 841 CA GLY A 53 3.994 9.546 -6.400 1.00 11.77 C ATOM 842 C GLY A 53 5.399 9.575 -5.801 1.00 11.10 C ATOM 843 O GLY A 53 6.371 9.989 -6.415 1.00 11.25 O ATOM 0 H GLY A 53 2.770 10.274 -4.892 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.925 8.715 -7.102 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.834 10.460 -6.972 1.00 11.77 H new ATOM 847 N ARG A 54 5.525 9.045 -4.546 1.00 8.53 N ATOM 848 CA ARG A 54 6.711 8.779 -3.836 1.00 9.05 C ATOM 849 C ARG A 54 6.975 7.275 -3.888 1.00 8.96 C ATOM 850 O ARG A 54 6.023 6.489 -4.103 1.00 11.60 O ATOM 851 CB ARG A 54 6.641 9.143 -2.340 1.00 7.97 C ATOM 852 CG ARG A 54 6.089 10.619 -2.208 1.00 9.62 C ATOM 853 CD ARG A 54 6.436 11.162 -0.801 1.00 12.20 C ATOM 854 NE ARG A 54 5.669 12.400 -0.543 1.00 18.23 N ATOM 855 CZ ARG A 54 5.924 13.592 -1.042 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.905 13.785 -1.939 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.033 14.548 -0.863 1.00 23.38 N ATOM 0 H ARG A 54 4.700 8.789 -4.003 1.00 8.53 H new ATOM 0 HA ARG A 54 7.486 9.385 -4.305 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.991 8.447 -1.811 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.628 9.066 -1.885 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.528 11.255 -2.976 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.010 10.633 -2.361 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.203 10.413 -0.044 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.505 11.363 -0.732 1.00 12.20 H new ATOM 0 HE ARG A 54 4.866 12.323 0.081 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.474 12.998 -2.250 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.081 14.719 -2.309 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.173 14.354 -0.349 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.204 15.481 -1.238 1.00 23.38 H new ATOM 871 N THR A 55 8.244 6.804 -3.794 1.00 9.05 N ATOM 872 CA THR A 55 8.553 5.378 -3.911 1.00 9.03 C ATOM 873 C THR A 55 8.481 4.665 -2.604 1.00 8.15 C ATOM 874 O THR A 55 8.411 5.242 -1.511 1.00 5.91 O ATOM 875 CB THR A 55 9.886 5.083 -4.603 1.00 11.15 C ATOM 876 OG1 THR A 55 11.038 5.453 -3.892 1.00 11.95 O ATOM 877 CG2 THR A 55 9.874 5.736 -6.046 1.00 11.71 C ATOM 0 H THR A 55 9.059 7.398 -3.638 1.00 9.05 H new ATOM 0 HA THR A 55 7.768 4.989 -4.559 1.00 9.03 H new ATOM 0 HB THR A 55 9.958 3.997 -4.663 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.098 6.430 -3.852 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.820 5.531 -6.546 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.056 5.314 -6.630 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.737 6.814 -5.957 1.00 11.71 H new ATOM 885 N LEU A 56 8.574 3.336 -2.561 1.00 6.91 N ATOM 886 CA LEU A 56 8.739 2.464 -1.424 1.00 8.29 C ATOM 887 C LEU A 56 10.078 2.636 -0.630 1.00 8.05 C ATOM 888 O LEU A 56 10.048 2.662 0.622 1.00 10.17 O ATOM 889 CB LEU A 56 8.548 1.026 -1.794 1.00 6.60 C ATOM 890 CG LEU A 56 7.121 0.719 -2.431 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.140 -0.651 -3.165 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.168 0.528 -1.273 1.00 8.64 C ATOM 0 H LEU A 56 8.529 2.796 -3.425 1.00 6.91 H new ATOM 0 HA LEU A 56 7.949 2.781 -0.743 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.324 0.735 -2.502 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.681 0.409 -0.905 1.00 6.60 H new ATOM 0 HG LEU A 56 6.847 1.522 -3.115 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.158 -0.847 -3.595 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.886 -0.628 -3.959 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.390 -1.440 -2.456 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.170 0.314 -1.655 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.507 -0.304 -0.656 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.139 1.437 -0.672 1.00 8.64 H new ATOM 904 N SER A 57 11.106 3.010 -1.370 1.00 8.92 N ATOM 905 CA SER A 57 12.461 3.375 -0.868 1.00 9.00 C ATOM 906 C SER A 57 12.463 4.718 -0.148 1.00 9.44 C ATOM 907 O SER A 57 13.154 4.838 0.870 1.00 10.91 O ATOM 908 CB SER A 57 13.606 3.470 -1.949 1.00 10.32 C ATOM 909 OG SER A 57 13.506 4.620 -2.873 1.00 13.59 O ATOM 0 H SER A 57 11.038 3.078 -2.386 1.00 8.92 H new ATOM 0 HA SER A 57 12.680 2.537 -0.207 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.566 3.520 -1.435 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.606 2.552 -2.536 1.00 10.32 H new ATOM 0 HG SER A 57 12.570 4.749 -3.134 1.00 13.59 H new ATOM 915 N ASP A 58 11.741 5.760 -0.587 1.00 9.11 N ATOM 916 CA ASP A 58 11.595 7.075 0.086 1.00 7.91 C ATOM 917 C ASP A 58 11.009 6.931 1.532 1.00 9.12 C ATOM 918 O ASP A 58 11.280 7.785 2.333 1.00 8.61 O ATOM 919 CB ASP A 58 10.716 8.045 -0.772 1.00 8.41 C ATOM 920 CG ASP A 58 11.440 8.301 -2.045 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.590 8.797 -1.965 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.939 7.904 -3.123 1.00 10.05 O ATOM 0 H ASP A 58 11.216 5.714 -1.460 1.00 9.11 H new ATOM 0 HA ASP A 58 12.593 7.502 0.180 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.739 7.603 -0.969 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.541 8.978 -0.237 1.00 8.41 H new ATOM 927 N TYR A 59 10.246 5.845 1.788 1.00 7.97 N ATOM 928 CA TYR A 59 9.636 5.527 3.024 1.00 8.45 C ATOM 929 C TYR A 59 10.323 4.438 3.776 1.00 10.98 C ATOM 930 O TYR A 59 9.762 3.967 4.770 1.00 12.95 O ATOM 931 CB TYR A 59 8.146 5.153 2.791 1.00 7.94 C ATOM 932 CG TYR A 59 7.312 6.412 2.500 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.160 7.323 3.559 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.631 6.627 1.305 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.254 8.420 3.442 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.704 7.638 1.212 1.00 6.52 C ATOM 937 CZ TYR A 59 5.510 8.505 2.291 1.00 6.76 C ATOM 938 OH TYR A 59 4.625 9.597 2.199 1.00 7.63 O ATOM 0 H TYR A 59 10.050 5.148 1.070 1.00 7.97 H new ATOM 0 HA TYR A 59 9.716 6.419 3.645 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.066 4.456 1.956 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.751 4.644 3.670 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.732 7.193 4.466 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.831 5.999 0.450 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.158 9.154 4.228 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.127 7.762 0.307 1.00 6.52 H new ATOM 0 HH TYR A 59 4.987 10.355 2.704 1.00 7.63 H new ATOM 948 N ASN A 60 11.497 3.995 3.313 1.00 12.38 N ATOM 949 CA ASN A 60 12.392 3.009 3.856 1.00 13.94 C ATOM 950 C ASN A 60 11.738 1.641 4.012 1.00 14.16 C ATOM 951 O ASN A 60 11.975 0.869 4.978 1.00 14.26 O ATOM 952 CB ASN A 60 12.997 3.277 5.175 1.00 19.23 C ATOM 953 CG ASN A 60 13.764 4.621 5.100 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.517 5.516 5.864 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.742 4.699 4.193 1.00 24.09 N ATOM 0 H ASN A 60 11.872 4.375 2.444 1.00 12.38 H new ATOM 0 HA ASN A 60 13.176 3.046 3.100 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.225 3.324 5.943 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.674 2.469 5.452 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.313 5.542 4.130 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.918 3.916 3.564 1.00 24.09 H new ATOM 962 N ILE A 61 10.961 1.252 3.039 1.00 11.08 N ATOM 963 CA ILE A 61 10.333 -0.023 2.956 1.00 11.78 C ATOM 964 C ILE A 61 11.298 -1.039 2.273 1.00 13.74 C ATOM 965 O ILE A 61 11.855 -0.921 1.160 1.00 14.60 O ATOM 966 CB ILE A 61 8.998 0.033 2.255 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.962 0.777 3.116 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.495 -1.415 1.889 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.854 1.470 2.313 1.00 11.42 C ATOM 0 H ILE A 61 10.742 1.853 2.245 1.00 11.08 H new ATOM 0 HA ILE A 61 10.122 -0.361 3.971 1.00 11.78 H new ATOM 0 HB ILE A 61 9.124 0.588 1.325 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.505 0.068 3.807 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.478 1.523 3.720 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.531 -1.349 1.385 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.218 -1.895 1.229 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.388 -2.004 2.800 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.168 1.970 2.996 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.297 2.205 1.641 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.309 0.728 1.730 1.00 11.42 H new ATOM 981 N GLN A 62 11.542 -2.131 2.991 1.00 13.97 N ATOM 982 CA GLN A 62 12.534 -3.184 2.819 1.00 15.52 C ATOM 983 C GLN A 62 11.846 -4.496 2.542 1.00 13.94 C ATOM 984 O GLN A 62 10.637 -4.633 2.594 1.00 12.15 O ATOM 985 CB GLN A 62 13.434 -3.280 4.142 1.00 19.53 C ATOM 986 CG GLN A 62 14.290 -2.032 4.563 1.00 26.38 C ATOM 987 CD GLN A 62 15.120 -2.366 5.814 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.143 -3.449 6.368 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.957 -1.385 6.175 1.00 32.71 N ATOM 0 H GLN A 62 10.972 -2.321 3.815 1.00 13.97 H new ATOM 0 HA GLN A 62 13.177 -2.952 1.970 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.774 -3.524 4.974 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.115 -4.122 4.018 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.949 -1.740 3.746 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.637 -1.183 4.765 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.922 -0.484 5.698 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.629 -1.539 6.927 1.00 32.71 H new ATOM 998 N LYS A 63 12.678 -5.517 2.286 1.00 11.73 N ATOM 999 CA LYS A 63 12.293 -6.890 1.950 1.00 11.97 C ATOM 1000 C LYS A 63 11.727 -7.636 3.129 1.00 10.41 C ATOM 1001 O LYS A 63 12.290 -7.629 4.206 1.00 9.59 O ATOM 1002 CB LYS A 63 13.536 -7.609 1.366 1.00 13.73 C ATOM 1003 CG LYS A 63 13.301 -9.114 1.032 1.00 16.98 C ATOM 1004 CD LYS A 63 14.697 -9.586 0.508 1.00 20.19 C ATOM 1005 CE LYS A 63 14.658 -11.075 0.234 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.041 -11.248 -1.017 1.00 25.97 N ATOM 0 H LYS A 63 13.691 -5.397 2.310 1.00 11.73 H new ATOM 0 HA LYS A 63 11.492 -6.864 1.211 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.850 -7.091 0.460 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.357 -7.530 2.079 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.989 -9.678 1.911 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.524 -9.243 0.279 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.957 -9.045 -0.402 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.468 -9.361 1.244 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.665 -11.492 0.228 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.102 -11.596 1.013 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 13.321 -11.995 -0.949 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 13.589 -10.357 -1.307 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.756 -11.519 -1.722 1.00 25.97 H new ATOM 1020 N GLU A 64 10.470 -8.096 2.928 1.00 10.04 N ATOM 1021 CA GLU A 64 9.628 -8.780 3.894 1.00 10.94 C ATOM 1022 C GLU A 64 9.010 -7.809 4.989 1.00 9.74 C ATOM 1023 O GLU A 64 8.372 -8.273 5.941 1.00 9.42 O ATOM 1024 CB GLU A 64 10.290 -9.959 4.692 1.00 18.31 C ATOM 1025 CG GLU A 64 10.794 -11.147 3.808 1.00 24.16 C ATOM 1026 CD GLU A 64 11.514 -12.212 4.596 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.583 -11.856 5.143 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.064 -13.374 4.622 1.00 31.72 O ATOM 0 H GLU A 64 10.004 -7.985 2.028 1.00 10.04 H new ATOM 0 HA GLU A 64 8.867 -9.192 3.232 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.132 -9.566 5.262 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.568 -10.342 5.413 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.943 -11.596 3.296 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.462 -10.760 3.038 1.00 24.16 H new ATOM 1035 N SER A 65 9.061 -6.518 4.749 1.00 6.85 N ATOM 1036 CA SER A 65 8.341 -5.463 5.391 1.00 6.90 C ATOM 1037 C SER A 65 6.805 -5.465 5.264 1.00 4.72 C ATOM 1038 O SER A 65 6.216 -6.013 4.317 1.00 3.91 O ATOM 1039 CB SER A 65 8.851 -4.117 4.953 1.00 7.28 C ATOM 1040 OG SER A 65 8.612 -3.141 5.938 1.00 10.56 O ATOM 0 H SER A 65 9.675 -6.153 4.021 1.00 6.85 H new ATOM 0 HA SER A 65 8.538 -5.662 6.444 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.920 -4.178 4.749 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.365 -3.826 4.022 1.00 7.28 H new ATOM 0 HG SER A 65 8.954 -2.275 5.631 1.00 10.56 H new ATOM 1046 N THR A 66 6.156 -4.857 6.261 1.00 4.48 N ATOM 1047 CA THR A 66 4.729 -5.029 6.542 1.00 3.80 C ATOM 1048 C THR A 66 4.085 -3.680 6.511 1.00 4.60 C ATOM 1049 O THR A 66 4.358 -2.874 7.377 1.00 5.33 O ATOM 1050 CB THR A 66 4.490 -5.668 7.898 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.104 -6.945 7.943 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.017 -5.953 7.974 1.00 3.40 C ATOM 0 H THR A 66 6.618 -4.218 6.908 1.00 4.48 H new ATOM 0 HA THR A 66 4.302 -5.691 5.789 1.00 3.80 H new ATOM 0 HB THR A 66 4.869 -5.017 8.686 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.948 -7.352 8.821 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.785 -6.416 8.933 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.461 -5.021 7.877 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.735 -6.630 7.167 1.00 3.40 H new ATOM 1060 N LEU A 67 3.154 -3.465 5.570 1.00 4.17 N ATOM 1061 CA LEU A 67 2.415 -2.234 5.424 1.00 3.85 C ATOM 1062 C LEU A 67 1.058 -2.505 6.021 1.00 3.80 C ATOM 1063 O LEU A 67 0.596 -3.628 6.152 1.00 5.54 O ATOM 1064 CB LEU A 67 2.194 -1.579 4.029 1.00 7.18 C ATOM 1065 CG LEU A 67 3.456 -1.538 3.128 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.117 -0.799 1.841 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.579 -0.812 3.809 1.00 11.66 C ATOM 0 H LEU A 67 2.899 -4.170 4.879 1.00 4.17 H new ATOM 0 HA LEU A 67 3.055 -1.495 5.905 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.408 -2.124 3.506 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.833 -0.561 4.173 1.00 7.18 H new ATOM 0 HG LEU A 67 3.769 -2.562 2.923 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.997 -0.764 1.199 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.311 -1.320 1.324 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.799 0.217 2.077 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.452 -0.798 3.156 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.272 0.211 4.027 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.830 -1.321 4.739 1.00 11.66 H new ATOM 1079 N HIS A 68 0.324 -1.437 6.340 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.031 -1.532 6.913 1.00 4.17 C ATOM 1081 C HIS A 68 -2.000 -0.967 5.897 1.00 5.32 C ATOM 1082 O HIS A 68 -1.688 0.108 5.324 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.124 -0.908 8.262 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.124 -1.472 9.134 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.080 -0.902 9.488 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.129 -2.682 9.780 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.700 -1.769 10.324 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.977 -2.866 10.559 1.00 16.30 N ATOM 0 H HIS A 68 0.648 -0.478 6.210 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.294 -2.573 7.100 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.984 0.170 8.184 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.117 -1.071 8.680 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.921 -3.410 9.683 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.675 -1.592 10.754 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.197 -3.651 11.172 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.119 -1.663 5.644 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.129 -1.288 4.681 1.00 3.97 C ATOM 1098 C LEU A 69 -5.401 -1.038 5.403 1.00 5.07 C ATOM 1099 O LEU A 69 -5.954 -1.808 6.194 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.420 -2.416 3.686 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.609 -2.297 2.615 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.581 -1.059 1.677 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.576 -3.497 1.682 1.00 9.96 C ATOM 0 H LEU A 69 -3.340 -2.532 6.130 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.760 -0.412 4.148 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.502 -2.589 3.124 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.609 -3.316 4.272 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.498 -2.221 3.241 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.436 -1.095 1.001 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.629 -0.149 2.275 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.659 -1.064 1.096 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.384 -3.415 0.955 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.620 -3.526 1.160 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.701 -4.412 2.261 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.899 0.164 5.286 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.143 0.616 5.893 1.00 6.26 C ATOM 1117 C VAL A 70 -8.103 0.944 4.707 1.00 9.22 C ATOM 1118 O VAL A 70 -7.720 1.639 3.799 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.969 1.782 6.856 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.295 2.300 7.398 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.909 1.418 7.894 1.00 8.54 C ATOM 0 H VAL A 70 -5.436 0.893 4.744 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.557 -0.165 6.531 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.587 2.655 6.327 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.110 3.131 8.079 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.918 2.641 6.571 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.807 1.500 7.932 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.779 2.249 8.588 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.227 0.532 8.444 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.964 1.213 7.392 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.331 0.494 4.691 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.326 0.824 3.654 1.00 16.06 C ATOM 1133 C LEU A 71 -11.173 2.003 4.042 1.00 18.09 C ATOM 1134 O LEU A 71 -11.775 2.101 5.134 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.255 -0.431 3.481 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.448 -1.697 3.035 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.478 -2.865 2.968 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.721 -1.543 1.717 1.00 19.57 C ATOM 0 H LEU A 71 -9.695 -0.131 5.410 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.806 1.082 2.732 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.765 -0.638 4.422 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.026 -0.213 2.742 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.651 -1.881 3.756 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.971 -3.780 2.661 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.927 -3.011 3.951 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.257 -2.622 2.246 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.189 -2.466 1.485 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.441 -1.331 0.927 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.008 -0.721 1.788 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.127 3.062 3.204 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.813 4.312 3.375 1.00 25.83 C ATOM 1152 C ARG A 72 -13.277 4.277 3.239 1.00 27.74 C ATOM 1153 O ARG A 72 -14.039 4.797 4.013 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.213 5.379 2.435 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.696 6.839 2.631 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.964 7.979 1.972 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.626 9.211 2.372 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.036 10.414 2.280 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.855 10.516 1.632 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.637 11.462 2.767 1.00 35.02 N ATOM 0 H ARG A 72 -10.572 3.042 2.349 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.649 4.571 4.421 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.129 5.362 2.551 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.429 5.086 1.408 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.732 6.884 2.294 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.700 7.036 3.703 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.917 7.990 2.276 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.980 7.869 0.888 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.577 9.159 2.737 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.425 9.687 1.222 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.393 11.422 1.553 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.549 11.365 3.214 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.196 12.379 2.701 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.760 3.532 2.226 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.213 3.347 1.995 1.00 30.76 C ATOM 1176 C LEU A 73 -15.819 2.227 2.879 1.00 32.18 C ATOM 1177 O LEU A 73 -15.160 1.246 3.099 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.468 2.938 0.517 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.966 2.777 0.096 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.656 4.176 0.067 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.046 2.133 -1.237 1.00 29.11 C ATOM 0 H LEU A 73 -13.168 3.047 1.552 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.683 4.299 2.243 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.008 3.685 -0.130 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.955 1.995 0.329 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.481 2.146 0.820 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.699 4.061 -0.227 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.605 4.627 1.058 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.146 4.818 -0.651 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.091 2.023 -1.526 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.530 2.751 -1.971 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.576 1.150 -1.195 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.034 2.325 3.495 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.619 1.224 4.311 1.00 35.33 C ATOM 1195 C ARG A 74 -17.979 -0.004 3.515 1.00 36.22 C ATOM 1196 O ARG A 74 -17.566 -1.085 3.885 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.784 1.801 5.110 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.157 1.172 6.495 1.00 38.62 C ATOM 1199 CD ARG A 74 -19.451 -0.361 6.492 1.00 39.75 C ATOM 1200 NE ARG A 74 -20.596 -0.555 5.513 1.00 41.13 N ATOM 1201 CZ ARG A 74 -20.777 -1.695 4.821 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -20.007 -2.766 4.884 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -21.656 -1.676 3.838 1.00 41.93 N ATOM 0 H ARG A 74 -17.624 3.155 3.440 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.861 0.848 4.998 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.574 2.857 5.277 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.671 1.749 4.478 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.340 1.364 7.191 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.034 1.690 6.883 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.572 -0.928 6.185 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.723 -0.710 7.488 1.00 39.75 H new ATOM 0 HE ARG A 74 -21.255 0.211 5.374 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.193 -2.773 5.498 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -20.227 -3.586 4.318 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -22.168 -0.819 3.628 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -21.824 -2.518 3.288 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.591 0.161 2.309 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.777 -0.930 1.353 1.00 36.07 C ATOM 1219 C GLY A 75 -17.577 -1.179 0.553 1.00 36.16 C ATOM 1220 O GLY A 75 -16.406 -0.763 0.812 1.00 36.26 O ATOM 0 H GLY A 75 -18.962 1.055 1.988 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.047 -1.839 1.891 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.609 -0.692 0.691 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.776 -1.748 -0.663 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.777 -1.915 -1.671 1.00 36.19 C ATOM 1226 C GLY A 76 -17.308 -1.819 -3.046 1.00 36.20 C ATOM 1227 O GLY A 76 -18.237 -2.575 -3.395 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.879 -0.940 -3.855 1.00 0.00 O ATOM 0 H GLY A 76 -18.686 -2.108 -0.949 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.004 -1.159 -1.535 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.299 -2.886 -1.541 1.00 36.19 H new TER 1232 GLY A 76