USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 -60:sc= 0.905 USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= 0.703 F(o=0.8,f=1.6) USER MOD Set 2.1: A 7 THR OG1 : rot 122:sc= 0.235 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0693 USER MOD Single : A 1 MET CE :methyl -161:sc= -0.183 (180deg=-0.815) USER MOD Single : A 1 MET N :NH3+ -177:sc= 2.4 (180deg=2.35) USER MOD Single : A 2 GLN : amide:sc= 0.0232 K(o=0.023,f=-2.7!) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0786) USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= 0.991 (180deg=-0.83!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -57:sc= 0.751 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.05 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.134) USER MOD Single : A 31 GLN : amide:sc= -0.0293 K(o=-0.029,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= 0.0523 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.333 K(o=-0.33,f=-3.7!) USER MOD Single : A 41 GLN : amide:sc= -0.0482 K(o=-0.048,f=-4.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -44:sc= 1.31 USER MOD Single : A 57 SER OG : rot 58:sc= 0.452 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.587 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 62 GLN : amide:sc= -0.0282 X(o=-0.028,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -147:sc= 1.29 (180deg=0.386) USER MOD Single : A 65 SER OG : rot 67:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.284 K(o=-0.28,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.920 -7.365 -5.322 1.00 9.67 N ATOM 2 CA MET A 1 10.900 -7.793 -3.879 1.00 10.38 C ATOM 3 C MET A 1 9.543 -8.107 -3.310 1.00 9.62 C ATOM 4 O MET A 1 8.480 -7.766 -3.882 1.00 9.62 O ATOM 5 CB MET A 1 11.691 -6.812 -2.953 1.00 13.77 C ATOM 6 CG MET A 1 11.050 -5.442 -2.738 1.00 16.29 C ATOM 7 SD MET A 1 12.194 -4.253 -1.836 1.00 17.17 S ATOM 8 CE MET A 1 10.867 -2.977 -1.694 1.00 16.11 C ATOM 0 H1 MET A 1 11.904 -7.223 -5.628 1.00 9.67 H new ATOM 0 H2 MET A 1 10.478 -8.101 -5.909 1.00 9.67 H new ATOM 0 H3 MET A 1 10.392 -6.475 -5.427 1.00 9.67 H new ATOM 0 HA MET A 1 11.421 -8.750 -3.895 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.824 -7.287 -1.981 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.685 -6.665 -3.375 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.775 -5.016 -3.703 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.129 -5.560 -2.167 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.317 -2.004 -1.495 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.304 -2.933 -2.626 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.196 -3.240 -0.877 1.00 16.11 H new ATOM 20 N GLN A 2 9.425 -8.748 -2.152 1.00 9.27 N ATOM 21 CA GLN A 2 8.112 -8.986 -1.589 1.00 9.07 C ATOM 22 C GLN A 2 7.791 -7.874 -0.600 1.00 8.72 C ATOM 23 O GLN A 2 8.702 -7.388 0.094 1.00 8.22 O ATOM 24 CB GLN A 2 7.827 -10.349 -0.847 1.00 14.46 C ATOM 25 CG GLN A 2 8.021 -11.672 -1.672 1.00 17.01 C ATOM 26 CD GLN A 2 7.556 -11.493 -3.137 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.351 -11.303 -3.374 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.464 -11.578 -4.145 1.00 19.49 N ATOM 0 H GLN A 2 10.206 -9.103 -1.600 1.00 9.27 H new ATOM 0 HA GLN A 2 7.485 -9.024 -2.480 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.475 -10.399 0.028 1.00 14.46 H new ATOM 0 HB3 GLN A 2 6.800 -10.326 -0.482 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.071 -11.964 -1.654 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.458 -12.480 -1.205 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.449 -11.734 -3.932 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.160 -11.485 -5.114 1.00 19.49 H new ATOM 37 N ILE A 3 6.566 -7.365 -0.482 1.00 5.87 N ATOM 38 CA ILE A 3 6.170 -6.615 0.749 1.00 5.07 C ATOM 39 C ILE A 3 4.817 -7.172 1.129 1.00 4.01 C ATOM 40 O ILE A 3 4.160 -7.985 0.420 1.00 4.61 O ATOM 41 CB ILE A 3 6.177 -5.064 0.762 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.278 -4.482 -0.402 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.678 -4.629 0.758 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.166 -3.024 -0.293 1.00 10.83 C ATOM 0 H ILE A 3 5.837 -7.444 -1.191 1.00 5.87 H new ATOM 0 HA ILE A 3 6.970 -6.781 1.470 1.00 5.07 H new ATOM 0 HB ILE A 3 5.714 -4.642 1.654 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.709 -4.747 -1.368 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.286 -4.932 -0.361 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.741 -3.541 0.767 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.175 -5.029 1.642 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.166 -5.014 -0.138 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.543 -2.645 -1.104 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.713 -2.764 0.664 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.158 -2.577 -0.358 1.00 10.83 H new ATOM 56 N PHE A 4 4.384 -6.816 2.362 1.00 4.55 N ATOM 57 CA PHE A 4 3.361 -7.461 3.078 1.00 4.68 C ATOM 58 C PHE A 4 2.325 -6.381 3.519 1.00 5.30 C ATOM 59 O PHE A 4 2.620 -5.288 4.071 1.00 5.58 O ATOM 60 CB PHE A 4 3.749 -8.230 4.382 1.00 4.83 C ATOM 61 CG PHE A 4 4.586 -9.423 4.014 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.955 -10.563 3.419 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.968 -9.469 4.221 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.742 -11.683 3.023 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.705 -10.586 3.841 1.00 10.61 C ATOM 66 CZ PHE A 4 6.122 -11.644 3.123 1.00 8.90 C ATOM 0 H PHE A 4 4.785 -6.029 2.871 1.00 4.55 H new ATOM 0 HA PHE A 4 3.003 -8.218 2.380 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.302 -7.575 5.055 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.852 -8.548 4.913 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.885 -10.574 3.271 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.468 -8.629 4.680 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.258 -12.570 2.642 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.751 -10.641 4.104 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.734 -12.405 2.662 1.00 8.90 H new ATOM 76 N VAL A 5 0.992 -6.627 3.213 1.00 4.44 N ATOM 77 CA VAL A 5 -0.044 -5.678 3.553 1.00 3.87 C ATOM 78 C VAL A 5 -1.204 -6.355 4.216 1.00 4.93 C ATOM 79 O VAL A 5 -1.700 -7.322 3.685 1.00 6.84 O ATOM 80 CB VAL A 5 -0.626 -5.010 2.259 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.504 -3.833 2.617 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.469 -4.484 1.315 1.00 9.13 C ATOM 0 H VAL A 5 0.659 -7.468 2.742 1.00 4.44 H new ATOM 0 HA VAL A 5 0.416 -4.945 4.216 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.192 -5.793 1.754 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.898 -3.383 1.706 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.331 -4.172 3.241 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.917 -3.094 3.162 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.007 -4.033 0.437 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.069 -3.736 1.834 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.109 -5.310 1.004 1.00 9.13 H new ATOM 92 N LYS A 6 -1.513 -5.946 5.450 1.00 6.04 N ATOM 93 CA LYS A 6 -2.500 -6.451 6.280 1.00 6.12 C ATOM 94 C LYS A 6 -3.821 -5.731 6.077 1.00 6.57 C ATOM 95 O LYS A 6 -4.030 -4.559 6.247 1.00 5.76 O ATOM 96 CB LYS A 6 -2.050 -6.279 7.688 1.00 7.45 C ATOM 97 CG LYS A 6 -2.862 -7.093 8.763 1.00 11.12 C ATOM 98 CD LYS A 6 -2.666 -8.606 8.573 1.00 14.54 C ATOM 99 CE LYS A 6 -3.561 -9.394 9.532 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.197 -9.163 10.929 1.00 20.55 N ATOM 0 H LYS A 6 -1.005 -5.180 5.892 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.660 -7.503 6.045 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.001 -6.569 7.754 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.105 -5.220 7.942 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.539 -6.804 9.763 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.921 -6.848 8.686 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.897 -8.881 7.544 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.622 -8.867 8.746 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.601 -9.108 9.376 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.485 -10.458 9.308 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.732 -9.813 11.539 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.178 -9.330 11.054 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.421 -8.181 11.188 1.00 20.55 H new ATOM 114 N THR A 7 -4.925 -6.553 5.859 1.00 7.41 N ATOM 115 CA THR A 7 -6.196 -5.950 5.549 1.00 7.48 C ATOM 116 C THR A 7 -7.137 -6.091 6.767 1.00 8.75 C ATOM 117 O THR A 7 -6.854 -6.836 7.686 1.00 8.58 O ATOM 118 CB THR A 7 -6.890 -6.617 4.341 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.516 -7.853 4.644 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.831 -6.903 3.267 1.00 9.17 C ATOM 0 H THR A 7 -4.918 -7.572 5.899 1.00 7.41 H new ATOM 0 HA THR A 7 -6.001 -4.906 5.304 1.00 7.48 H new ATOM 0 HB THR A 7 -7.664 -5.923 4.013 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.471 -7.798 4.429 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.304 -7.375 2.406 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.365 -5.968 2.958 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.071 -7.570 3.674 1.00 9.17 H new ATOM 128 N LEU A 8 -8.230 -5.269 6.748 1.00 9.84 N ATOM 129 CA LEU A 8 -9.183 -5.248 7.845 1.00 14.15 C ATOM 130 C LEU A 8 -10.290 -6.327 7.788 1.00 17.37 C ATOM 131 O LEU A 8 -11.136 -6.353 8.620 1.00 17.01 O ATOM 132 CB LEU A 8 -9.903 -3.900 7.776 1.00 16.63 C ATOM 133 CG LEU A 8 -9.074 -2.670 8.043 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.771 -1.365 7.660 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.686 -2.566 9.524 1.00 18.59 C ATOM 0 H LEU A 8 -8.450 -4.629 5.985 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.608 -5.431 8.752 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.346 -3.802 6.785 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.725 -3.917 8.492 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.192 -2.794 7.414 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.114 -0.523 7.881 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.003 -1.375 6.595 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.694 -1.264 8.231 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.089 -1.668 9.681 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.588 -2.513 10.134 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.105 -3.443 9.810 1.00 18.59 H new ATOM 147 N THR A 9 -10.291 -7.193 6.789 1.00 18.33 N ATOM 148 CA THR A 9 -10.970 -8.501 6.699 1.00 19.24 C ATOM 149 C THR A 9 -10.097 -9.626 7.260 1.00 19.48 C ATOM 150 O THR A 9 -10.453 -10.747 7.480 1.00 23.14 O ATOM 151 CB THR A 9 -11.556 -8.816 5.363 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.530 -8.710 4.366 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.645 -7.792 5.110 1.00 19.70 C ATOM 0 H THR A 9 -9.772 -6.992 5.934 1.00 18.33 H new ATOM 0 HA THR A 9 -11.846 -8.418 7.342 1.00 19.24 H new ATOM 0 HB THR A 9 -11.965 -9.826 5.328 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.907 -8.917 3.485 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.105 -7.982 4.140 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.402 -7.865 5.891 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.212 -6.792 5.116 1.00 19.70 H new ATOM 161 N GLY A 10 -8.881 -9.220 7.602 1.00 19.43 N ATOM 162 CA GLY A 10 -7.983 -10.140 8.400 1.00 18.74 C ATOM 163 C GLY A 10 -7.088 -10.990 7.493 1.00 17.62 C ATOM 164 O GLY A 10 -6.684 -12.117 7.795 1.00 19.74 O ATOM 0 H GLY A 10 -8.480 -8.312 7.368 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.362 -9.548 9.072 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.594 -10.793 9.023 1.00 18.74 H new ATOM 168 N LYS A 11 -6.819 -10.478 6.264 1.00 13.56 N ATOM 169 CA LYS A 11 -5.985 -11.197 5.357 1.00 11.91 C ATOM 170 C LYS A 11 -4.614 -10.453 5.278 1.00 10.18 C ATOM 171 O LYS A 11 -4.561 -9.339 5.752 1.00 9.10 O ATOM 172 CB LYS A 11 -6.572 -11.257 3.934 1.00 13.43 C ATOM 173 CG LYS A 11 -8.073 -11.629 3.803 1.00 16.69 C ATOM 174 CD LYS A 11 -8.568 -11.625 2.357 1.00 17.92 C ATOM 175 CE LYS A 11 -7.862 -12.683 1.479 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.191 -12.556 0.077 1.00 21.93 N ATOM 0 H LYS A 11 -7.174 -9.588 5.914 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.890 -12.219 5.724 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.423 -10.284 3.465 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.993 -11.980 3.360 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -8.235 -12.617 4.233 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.668 -10.926 4.386 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.642 -11.808 2.345 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.408 -10.637 1.926 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.783 -12.591 1.604 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.140 -13.679 1.824 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.383 -12.867 -0.499 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.019 -13.147 -0.140 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.409 -11.562 -0.140 1.00 21.93 H new ATOM 190 N THR A 12 -3.577 -11.174 4.730 1.00 9.63 N ATOM 191 CA THR A 12 -2.288 -10.535 4.502 1.00 9.85 C ATOM 192 C THR A 12 -1.838 -10.734 3.033 1.00 11.66 C ATOM 193 O THR A 12 -1.769 -11.860 2.526 1.00 12.33 O ATOM 194 CB THR A 12 -1.196 -11.042 5.451 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.595 -11.058 6.807 1.00 10.91 O ATOM 196 CG2 THR A 12 0.080 -10.293 5.399 1.00 9.63 C ATOM 0 H THR A 12 -3.630 -12.155 4.457 1.00 9.63 H new ATOM 0 HA THR A 12 -2.427 -9.473 4.706 1.00 9.85 H new ATOM 0 HB THR A 12 -1.033 -12.053 5.077 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.859 -11.392 7.361 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.786 -10.728 6.106 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.494 -10.348 4.392 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.099 -9.250 5.661 1.00 9.63 H new ATOM 204 N ILE A 13 -1.531 -9.678 2.302 1.00 10.42 N ATOM 205 CA ILE A 13 -1.226 -9.674 0.865 1.00 11.84 C ATOM 206 C ILE A 13 0.268 -9.600 0.724 1.00 10.55 C ATOM 207 O ILE A 13 0.921 -8.845 1.448 1.00 11.92 O ATOM 208 CB ILE A 13 -1.830 -8.428 0.200 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.126 -7.879 0.781 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.015 -8.762 -1.234 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.654 -6.625 0.041 1.00 16.46 C ATOM 0 H ILE A 13 -1.483 -8.744 2.708 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.636 -10.568 0.395 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.128 -7.614 0.383 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.888 -8.658 0.748 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -2.968 -7.632 1.831 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.444 -7.906 -1.755 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.051 -9.010 -1.677 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.687 -9.616 -1.325 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.579 -6.289 0.509 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.910 -5.830 0.096 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.845 -6.872 -1.003 1.00 16.46 H new ATOM 223 N THR A 14 0.842 -10.402 -0.140 1.00 9.39 N ATOM 224 CA THR A 14 2.219 -10.563 -0.464 1.00 9.63 C ATOM 225 C THR A 14 2.388 -10.138 -1.885 1.00 11.20 C ATOM 226 O THR A 14 1.935 -10.748 -2.815 1.00 11.63 O ATOM 227 CB THR A 14 2.738 -12.038 -0.440 1.00 10.38 C ATOM 228 OG1 THR A 14 2.664 -12.573 0.861 1.00 16.30 O ATOM 229 CG2 THR A 14 4.221 -12.022 -0.840 1.00 11.66 C ATOM 0 H THR A 14 0.269 -11.034 -0.699 1.00 9.39 H new ATOM 0 HA THR A 14 2.768 -9.989 0.282 1.00 9.63 H new ATOM 0 HB THR A 14 2.130 -12.638 -1.117 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.175 -12.008 1.477 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.611 -13.040 -0.832 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.323 -11.602 -1.841 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.782 -11.413 -0.132 1.00 11.66 H new ATOM 237 N LEU A 15 3.079 -8.987 -2.114 1.00 8.29 N ATOM 238 CA LEU A 15 3.054 -8.272 -3.359 1.00 9.03 C ATOM 239 C LEU A 15 4.447 -8.191 -3.978 1.00 8.59 C ATOM 240 O LEU A 15 5.406 -7.839 -3.316 1.00 7.79 O ATOM 241 CB LEU A 15 2.694 -6.767 -3.049 1.00 11.08 C ATOM 242 CG LEU A 15 1.243 -6.492 -2.540 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.051 -5.049 -2.188 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.264 -6.865 -3.638 1.00 15.27 C ATOM 0 H LEU A 15 3.670 -8.548 -1.408 1.00 8.29 H new ATOM 0 HA LEU A 15 2.351 -8.782 -4.018 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.395 -6.395 -2.302 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.855 -6.183 -3.955 1.00 11.08 H new ATOM 0 HG LEU A 15 1.072 -7.088 -1.644 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.031 -4.893 -1.838 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.752 -4.770 -1.401 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.231 -4.433 -3.069 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.754 -6.678 -3.297 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.465 -6.264 -4.525 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.377 -7.921 -3.882 1.00 15.27 H new ATOM 256 N GLU A 16 4.445 -8.352 -5.325 1.00 11.04 N ATOM 257 CA GLU A 16 5.704 -8.178 -6.022 1.00 11.50 C ATOM 258 C GLU A 16 5.942 -6.698 -6.386 1.00 10.13 C ATOM 259 O GLU A 16 5.298 -6.113 -7.228 1.00 9.83 O ATOM 260 CB GLU A 16 5.885 -9.050 -7.354 1.00 17.22 C ATOM 261 CG GLU A 16 7.231 -8.856 -8.105 1.00 23.33 C ATOM 262 CD GLU A 16 8.469 -9.348 -7.436 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.488 -10.514 -6.956 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.482 -8.543 -7.307 1.00 28.86 O ATOM 0 H GLU A 16 3.636 -8.586 -5.901 1.00 11.04 H new ATOM 0 HA GLU A 16 6.440 -8.539 -5.304 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.783 -10.104 -7.094 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.070 -8.810 -8.037 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.151 -9.352 -9.072 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.356 -7.791 -8.302 1.00 23.33 H new ATOM 271 N VAL A 17 6.925 -6.032 -5.685 1.00 8.99 N ATOM 272 CA VAL A 17 7.167 -4.572 -5.777 1.00 8.85 C ATOM 273 C VAL A 17 8.636 -4.286 -6.015 1.00 8.04 C ATOM 274 O VAL A 17 9.445 -5.217 -5.927 1.00 8.99 O ATOM 275 CB VAL A 17 6.695 -3.795 -4.511 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.213 -3.973 -4.289 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.428 -4.258 -3.264 1.00 10.54 C ATOM 0 H VAL A 17 7.563 -6.506 -5.045 1.00 8.99 H new ATOM 0 HA VAL A 17 6.574 -4.222 -6.622 1.00 8.85 H new ATOM 0 HB VAL A 17 6.919 -2.743 -4.689 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.909 -3.421 -3.400 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.668 -3.596 -5.154 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.990 -5.031 -4.153 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.072 -3.694 -2.402 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.241 -5.320 -3.105 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.498 -4.093 -3.389 1.00 10.54 H new ATOM 287 N GLU A 18 9.079 -3.063 -6.243 1.00 7.29 N ATOM 288 CA GLU A 18 10.528 -2.731 -6.278 1.00 7.08 C ATOM 289 C GLU A 18 10.642 -1.369 -5.631 1.00 6.45 C ATOM 290 O GLU A 18 9.696 -0.586 -5.644 1.00 5.28 O ATOM 291 CB GLU A 18 11.074 -2.791 -7.700 1.00 10.28 C ATOM 292 CG GLU A 18 10.518 -1.637 -8.549 1.00 12.65 C ATOM 293 CD GLU A 18 11.069 -1.672 -9.852 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.804 -2.602 -10.666 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.794 -0.731 -10.290 1.00 14.33 O ATOM 0 H GLU A 18 8.467 -2.265 -6.410 1.00 7.29 H new ATOM 0 HA GLU A 18 11.139 -3.452 -5.734 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.163 -2.740 -7.678 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.808 -3.745 -8.156 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.432 -1.709 -8.605 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.750 -0.684 -8.075 1.00 12.65 H new ATOM 302 N PRO A 19 11.780 -1.036 -4.924 1.00 7.24 N ATOM 303 CA PRO A 19 12.064 0.287 -4.317 1.00 7.07 C ATOM 304 C PRO A 19 11.709 1.485 -5.154 1.00 6.65 C ATOM 305 O PRO A 19 11.224 2.498 -4.659 1.00 6.37 O ATOM 306 CB PRO A 19 13.540 0.287 -3.903 1.00 7.61 C ATOM 307 CG PRO A 19 13.844 -1.218 -3.713 1.00 8.16 C ATOM 308 CD PRO A 19 12.934 -1.908 -4.743 1.00 7.49 C ATOM 0 HA PRO A 19 11.403 0.405 -3.458 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.174 0.734 -4.668 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.702 0.851 -2.985 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.895 -1.440 -3.896 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.620 -1.546 -2.698 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.459 -2.058 -5.686 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.625 -2.892 -4.391 1.00 7.49 H new ATOM 316 N SER A 20 12.105 1.482 -6.453 1.00 6.80 N ATOM 317 CA SER A 20 11.976 2.653 -7.266 1.00 6.28 C ATOM 318 C SER A 20 10.639 2.770 -7.936 1.00 8.45 C ATOM 319 O SER A 20 10.496 3.644 -8.873 1.00 7.26 O ATOM 320 CB SER A 20 13.030 2.873 -8.305 1.00 8.57 C ATOM 321 OG SER A 20 14.304 2.950 -7.701 1.00 11.13 O ATOM 0 H SER A 20 12.509 0.675 -6.929 1.00 6.80 H new ATOM 0 HA SER A 20 12.103 3.432 -6.514 1.00 6.28 H new ATOM 0 HB2 SER A 20 13.012 2.059 -9.029 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.824 3.792 -8.853 1.00 8.57 H new ATOM 0 HG SER A 20 14.985 3.092 -8.391 1.00 11.13 H new ATOM 327 N ASP A 21 9.576 2.017 -7.529 1.00 7.50 N ATOM 328 CA ASP A 21 8.193 2.226 -7.981 1.00 7.70 C ATOM 329 C ASP A 21 7.285 2.996 -7.036 1.00 7.08 C ATOM 330 O ASP A 21 7.451 3.080 -5.807 1.00 8.11 O ATOM 331 CB ASP A 21 7.661 0.777 -8.246 1.00 11.00 C ATOM 332 CG ASP A 21 6.793 0.758 -9.461 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.219 1.754 -9.962 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.711 -0.408 -9.981 1.00 14.36 O ATOM 0 H ASP A 21 9.670 1.243 -6.871 1.00 7.50 H new ATOM 0 HA ASP A 21 8.189 2.873 -8.858 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.499 0.093 -8.379 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.097 0.426 -7.382 1.00 11.00 H new ATOM 339 N THR A 22 6.274 3.709 -7.539 1.00 5.37 N ATOM 340 CA THR A 22 5.396 4.605 -6.769 1.00 6.01 C ATOM 341 C THR A 22 4.363 3.835 -5.995 1.00 8.01 C ATOM 342 O THR A 22 3.962 2.664 -6.237 1.00 8.11 O ATOM 343 CB THR A 22 4.648 5.766 -7.462 1.00 8.92 C ATOM 344 OG1 THR A 22 3.513 5.309 -8.282 1.00 10.22 O ATOM 345 CG2 THR A 22 5.601 6.574 -8.377 1.00 9.65 C ATOM 0 H THR A 22 6.032 3.680 -8.530 1.00 5.37 H new ATOM 0 HA THR A 22 6.158 5.095 -6.163 1.00 6.01 H new ATOM 0 HB THR A 22 4.268 6.390 -6.654 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.837 4.699 -8.978 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.049 7.385 -8.852 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.413 6.989 -7.780 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.013 5.918 -9.144 1.00 9.65 H new ATOM 353 N ILE A 23 3.804 4.531 -4.979 1.00 8.32 N ATOM 354 CA ILE A 23 2.818 4.027 -4.049 1.00 9.92 C ATOM 355 C ILE A 23 1.495 3.748 -4.771 1.00 10.01 C ATOM 356 O ILE A 23 0.861 2.729 -4.509 1.00 8.71 O ATOM 357 CB ILE A 23 2.619 4.955 -2.869 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.909 5.289 -2.104 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.470 4.378 -1.954 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.594 4.166 -1.449 1.00 12.30 C ATOM 0 H ILE A 23 4.053 5.503 -4.793 1.00 8.32 H new ATOM 0 HA ILE A 23 3.195 3.087 -3.645 1.00 9.92 H new ATOM 0 HB ILE A 23 2.309 5.928 -3.250 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.607 5.755 -2.800 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.672 6.033 -1.344 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.318 5.039 -1.101 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.547 4.310 -2.529 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.751 3.386 -1.600 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.489 4.530 -0.944 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.926 3.708 -0.719 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.876 3.425 -2.197 1.00 12.30 H new ATOM 372 N GLU A 24 1.143 4.599 -5.693 1.00 9.54 N ATOM 373 CA GLU A 24 0.030 4.468 -6.546 1.00 11.81 C ATOM 374 C GLU A 24 0.054 3.187 -7.423 1.00 11.14 C ATOM 375 O GLU A 24 -0.870 2.513 -7.782 1.00 10.62 O ATOM 376 CB GLU A 24 0.028 5.743 -7.490 1.00 19.24 C ATOM 377 CG GLU A 24 -1.089 5.735 -8.509 1.00 27.76 C ATOM 378 CD GLU A 24 -1.048 7.039 -9.265 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.180 7.223 -10.133 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.885 7.943 -8.990 1.00 34.80 O ATOM 0 H GLU A 24 1.671 5.454 -5.868 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.865 4.388 -5.929 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.057 6.640 -6.876 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.984 5.802 -8.010 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.972 4.895 -9.194 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.053 5.612 -8.015 1.00 27.76 H new ATOM 387 N ASN A 25 1.296 2.831 -7.852 1.00 9.43 N ATOM 388 CA ASN A 25 1.565 1.598 -8.537 1.00 10.96 C ATOM 389 C ASN A 25 1.304 0.390 -7.635 1.00 9.68 C ATOM 390 O ASN A 25 0.654 -0.603 -8.031 1.00 9.33 O ATOM 391 CB ASN A 25 2.976 1.601 -9.106 1.00 16.78 C ATOM 392 CG ASN A 25 2.920 2.405 -10.424 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.521 3.610 -10.470 1.00 25.66 O flip ATOM 394 ND2 ASN A 25 2.301 1.993 -11.416 1.00 24.70 N flip ATOM 0 H ASN A 25 2.122 3.414 -7.717 1.00 9.43 H new ATOM 0 HA ASN A 25 0.875 1.512 -9.376 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.675 2.056 -8.404 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.323 0.584 -9.287 1.00 16.78 H new ATOM 0 HD21 ASN A 25 1.843 1.082 -11.389 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.249 2.565 -12.259 1.00 24.70 H new ATOM 401 N VAL A 26 1.715 0.461 -6.364 1.00 6.52 N ATOM 402 CA VAL A 26 1.458 -0.539 -5.351 1.00 5.53 C ATOM 403 C VAL A 26 -0.016 -0.759 -5.074 1.00 4.42 C ATOM 404 O VAL A 26 -0.456 -1.928 -5.133 1.00 3.40 O ATOM 405 CB VAL A 26 2.220 -0.273 -4.130 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.001 -1.352 -3.049 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.659 -0.233 -4.542 1.00 8.12 C ATOM 0 H VAL A 26 2.255 1.251 -6.011 1.00 6.52 H new ATOM 0 HA VAL A 26 1.814 -1.484 -5.762 1.00 5.53 H new ATOM 0 HB VAL A 26 1.892 0.665 -3.681 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.589 -1.106 -2.165 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.945 -1.391 -2.783 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.314 -2.322 -3.435 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.282 -0.037 -3.669 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.939 -1.191 -4.980 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.805 0.558 -5.277 1.00 8.12 H new ATOM 417 N LYS A 27 -0.777 0.351 -5.051 1.00 2.64 N ATOM 418 CA LYS A 27 -2.282 0.243 -4.973 1.00 4.14 C ATOM 419 C LYS A 27 -2.881 -0.495 -6.196 1.00 5.58 C ATOM 420 O LYS A 27 -3.755 -1.354 -6.039 1.00 4.11 O ATOM 421 CB LYS A 27 -2.993 1.631 -4.919 1.00 3.97 C ATOM 422 CG LYS A 27 -2.569 2.480 -3.729 1.00 7.45 C ATOM 423 CD LYS A 27 -3.156 3.870 -3.774 1.00 9.02 C ATOM 424 CE LYS A 27 -2.651 4.845 -2.669 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.458 6.058 -2.567 1.00 15.47 N ATOM 0 H LYS A 27 -0.414 1.304 -5.083 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.458 -0.311 -4.051 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.781 2.176 -5.839 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.071 1.478 -4.881 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.878 1.988 -2.807 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.481 2.549 -3.705 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.937 4.307 -4.748 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.240 3.791 -3.697 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.655 4.330 -1.708 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.617 5.119 -2.879 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.075 6.668 -1.816 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.434 6.568 -3.473 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.440 5.803 -2.339 1.00 15.47 H new ATOM 439 N ALA A 28 -2.368 -0.296 -7.429 1.00 6.61 N ATOM 440 CA ALA A 28 -2.853 -1.076 -8.571 1.00 7.74 C ATOM 441 C ALA A 28 -2.605 -2.569 -8.473 1.00 9.17 C ATOM 442 O ALA A 28 -3.467 -3.351 -8.796 1.00 11.45 O ATOM 443 CB ALA A 28 -2.298 -0.547 -9.889 1.00 7.68 C ATOM 0 H ALA A 28 -1.638 0.381 -7.649 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.935 -0.943 -8.545 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.680 -1.150 -10.713 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.608 0.489 -10.024 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.209 -0.601 -9.873 1.00 7.68 H new ATOM 449 N LYS A 29 -1.439 -2.931 -7.906 1.00 8.96 N ATOM 450 CA LYS A 29 -1.207 -4.283 -7.570 1.00 7.90 C ATOM 451 C LYS A 29 -2.032 -4.928 -6.509 1.00 6.92 C ATOM 452 O LYS A 29 -2.439 -6.079 -6.562 1.00 6.87 O ATOM 453 CB LYS A 29 0.276 -4.369 -7.126 1.00 10.28 C ATOM 454 CG LYS A 29 1.386 -3.963 -8.127 1.00 14.94 C ATOM 455 CD LYS A 29 2.790 -4.015 -7.541 1.00 19.69 C ATOM 456 CE LYS A 29 3.892 -3.515 -8.407 1.00 22.63 C ATOM 457 NZ LYS A 29 3.867 -4.232 -9.690 1.00 24.98 N ATOM 0 H LYS A 29 -0.675 -2.292 -7.687 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.489 -4.836 -8.466 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.390 -3.747 -6.239 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.469 -5.398 -6.821 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.339 -4.622 -8.994 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.188 -2.952 -8.484 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.795 -3.438 -6.616 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.009 -5.049 -7.273 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.781 -2.444 -8.574 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.853 -3.663 -7.914 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.737 -4.024 -10.221 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.805 -5.255 -9.515 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.042 -3.925 -10.243 1.00 24.98 H new ATOM 471 N ILE A 30 -2.414 -4.133 -5.484 1.00 4.57 N ATOM 472 CA ILE A 30 -3.437 -4.500 -4.504 1.00 5.58 C ATOM 473 C ILE A 30 -4.829 -4.621 -5.117 1.00 7.26 C ATOM 474 O ILE A 30 -5.521 -5.507 -4.715 1.00 9.46 O ATOM 475 CB ILE A 30 -3.515 -3.611 -3.308 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.169 -3.691 -2.590 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.696 -3.916 -2.359 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.167 -2.798 -1.281 1.00 2.00 C ATOM 0 H ILE A 30 -2.011 -3.211 -5.321 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.099 -5.477 -4.160 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.718 -2.595 -3.647 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.954 -4.727 -2.328 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.375 -3.361 -3.260 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.675 -3.223 -1.518 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.636 -3.803 -2.900 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.611 -4.938 -1.989 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.197 -2.874 -0.790 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.358 -1.759 -1.549 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.945 -3.146 -0.602 1.00 2.00 H new ATOM 490 N GLN A 31 -5.176 -3.800 -6.230 1.00 7.06 N ATOM 491 CA GLN A 31 -6.434 -4.057 -6.981 1.00 8.67 C ATOM 492 C GLN A 31 -6.582 -5.460 -7.623 1.00 10.90 C ATOM 493 O GLN A 31 -7.628 -6.111 -7.464 1.00 9.63 O ATOM 494 CB GLN A 31 -6.608 -2.977 -8.062 1.00 9.12 C ATOM 495 CG GLN A 31 -7.892 -3.094 -8.955 1.00 10.76 C ATOM 496 CD GLN A 31 -8.141 -2.059 -10.085 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.956 -1.153 -9.900 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.483 -2.228 -11.243 1.00 14.76 N ATOM 0 H GLN A 31 -4.617 -3.019 -6.574 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.219 -4.020 -6.226 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.617 -2.002 -7.574 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.734 -3.000 -8.713 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.879 -4.082 -9.416 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.755 -3.064 -8.290 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.818 -2.995 -11.345 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.648 -1.590 -12.021 1.00 14.76 H new ATOM 507 N ASP A 32 -5.541 -5.911 -8.313 1.00 10.93 N ATOM 508 CA ASP A 32 -5.512 -7.251 -8.905 1.00 14.01 C ATOM 509 C ASP A 32 -5.648 -8.350 -7.897 1.00 14.04 C ATOM 510 O ASP A 32 -6.392 -9.312 -8.011 1.00 13.39 O ATOM 511 CB ASP A 32 -4.270 -7.376 -9.881 1.00 18.01 C ATOM 512 CG ASP A 32 -4.184 -8.628 -10.665 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.081 -8.953 -11.478 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.172 -9.339 -10.546 1.00 25.17 O ATOM 0 H ASP A 32 -4.696 -5.365 -8.480 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.404 -7.386 -9.516 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.293 -6.537 -10.576 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.359 -7.277 -9.292 1.00 18.01 H new ATOM 519 N LYS A 33 -4.876 -8.149 -6.778 1.00 14.22 N ATOM 520 CA LYS A 33 -4.708 -9.129 -5.685 1.00 14.00 C ATOM 521 C LYS A 33 -5.953 -9.355 -4.822 1.00 12.37 C ATOM 522 O LYS A 33 -6.377 -10.446 -4.534 1.00 12.17 O ATOM 523 CB LYS A 33 -3.619 -8.593 -4.777 1.00 18.62 C ATOM 524 CG LYS A 33 -2.233 -9.153 -5.294 1.00 24.00 C ATOM 525 CD LYS A 33 -1.891 -10.525 -4.748 1.00 27.61 C ATOM 526 CE LYS A 33 -0.417 -11.007 -4.882 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.243 -12.355 -4.322 1.00 30.06 N ATOM 0 H LYS A 33 -4.353 -7.287 -6.623 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.479 -10.087 -6.151 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.617 -7.503 -4.786 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.795 -8.903 -3.747 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.253 -9.199 -6.383 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.443 -8.454 -5.019 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.155 -10.541 -3.691 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.530 -11.254 -5.247 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.126 -11.007 -5.932 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.244 -10.309 -4.368 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.525 -12.343 -3.621 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.126 -12.657 -3.864 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.004 -13.020 -5.085 1.00 30.06 H new ATOM 541 N GLU A 34 -6.571 -8.235 -4.421 1.00 10.11 N ATOM 542 CA GLU A 34 -7.730 -8.181 -3.517 1.00 10.07 C ATOM 543 C GLU A 34 -8.984 -7.499 -3.945 1.00 9.32 C ATOM 544 O GLU A 34 -9.924 -7.372 -3.223 1.00 11.61 O ATOM 545 CB GLU A 34 -7.304 -7.727 -2.154 1.00 14.77 C ATOM 546 CG GLU A 34 -6.223 -8.633 -1.505 1.00 18.75 C ATOM 547 CD GLU A 34 -6.825 -9.961 -1.106 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.087 -10.013 -0.966 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.072 -10.967 -1.010 1.00 25.19 O ATOM 0 H GLU A 34 -6.268 -7.310 -4.727 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.061 -9.219 -3.528 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.919 -6.710 -2.223 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.177 -7.694 -1.502 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.404 -8.793 -2.206 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.802 -8.139 -0.630 1.00 18.75 H new ATOM 556 N GLY A 35 -9.033 -7.072 -5.203 1.00 7.22 N ATOM 557 CA GLY A 35 -10.188 -6.542 -5.924 1.00 6.29 C ATOM 558 C GLY A 35 -10.468 -5.088 -5.647 1.00 6.93 C ATOM 559 O GLY A 35 -11.520 -4.548 -5.966 1.00 7.41 O ATOM 0 H GLY A 35 -8.201 -7.089 -5.792 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.027 -6.673 -6.994 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.068 -7.128 -5.660 1.00 6.29 H new ATOM 563 N ILE A 36 -9.557 -4.366 -4.890 1.00 5.86 N ATOM 564 CA ILE A 36 -9.888 -3.032 -4.325 1.00 6.07 C ATOM 565 C ILE A 36 -9.425 -1.970 -5.239 1.00 6.36 C ATOM 566 O ILE A 36 -8.218 -1.937 -5.442 1.00 6.18 O ATOM 567 CB ILE A 36 -9.289 -2.872 -2.936 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.905 -4.000 -2.046 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.504 -1.455 -2.362 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.160 -3.867 -0.682 1.00 9.49 C ATOM 0 H ILE A 36 -8.615 -4.692 -4.672 1.00 5.86 H new ATOM 0 HA ILE A 36 -10.970 -2.947 -4.224 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.205 -2.979 -2.969 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.980 -3.869 -1.926 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.751 -4.984 -2.489 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.058 -1.393 -1.369 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.034 -0.722 -3.017 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.572 -1.248 -2.293 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.530 -4.624 0.010 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.090 -4.008 -0.836 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.339 -2.876 -0.265 1.00 9.49 H new ATOM 582 N PRO A 37 -10.239 -1.084 -5.895 1.00 8.65 N ATOM 583 CA PRO A 37 -9.716 0.073 -6.665 1.00 9.18 C ATOM 584 C PRO A 37 -8.763 0.913 -5.945 1.00 9.85 C ATOM 585 O PRO A 37 -9.044 1.132 -4.737 1.00 8.51 O ATOM 586 CB PRO A 37 -10.928 0.948 -6.921 1.00 11.42 C ATOM 587 CG PRO A 37 -11.994 -0.067 -6.998 1.00 9.27 C ATOM 588 CD PRO A 37 -11.690 -1.078 -5.892 1.00 8.33 C ATOM 0 HA PRO A 37 -9.197 -0.315 -7.542 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.097 1.664 -6.117 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.836 1.521 -7.844 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.975 0.385 -6.855 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.005 -0.549 -7.976 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.097 -0.768 -4.930 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.105 -2.062 -6.111 1.00 8.33 H new ATOM 596 N PRO A 38 -7.691 1.547 -6.530 1.00 8.71 N ATOM 597 CA PRO A 38 -6.814 2.498 -5.842 1.00 9.08 C ATOM 598 C PRO A 38 -7.458 3.656 -5.152 1.00 9.28 C ATOM 599 O PRO A 38 -6.911 4.086 -4.141 1.00 6.50 O ATOM 600 CB PRO A 38 -5.885 2.961 -7.022 1.00 10.31 C ATOM 601 CG PRO A 38 -5.825 1.813 -7.965 1.00 10.81 C ATOM 602 CD PRO A 38 -7.217 1.259 -7.863 1.00 12.00 C ATOM 0 HA PRO A 38 -6.322 2.026 -4.991 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.287 3.848 -7.511 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.891 3.221 -6.658 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.584 2.130 -8.980 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.071 1.082 -7.672 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.868 1.713 -8.610 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.219 0.185 -8.049 1.00 12.00 H new ATOM 610 N ASP A 39 -8.647 4.122 -5.588 1.00 11.20 N ATOM 611 CA ASP A 39 -9.484 5.136 -5.041 1.00 14.96 C ATOM 612 C ASP A 39 -9.952 4.775 -3.677 1.00 13.99 C ATOM 613 O ASP A 39 -10.255 5.679 -2.852 1.00 13.75 O ATOM 614 CB ASP A 39 -10.776 5.238 -5.900 1.00 24.16 C ATOM 615 CG ASP A 39 -10.472 5.475 -7.357 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.893 6.523 -7.661 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.921 4.716 -8.192 1.00 34.22 O ATOM 0 H ASP A 39 -9.065 3.731 -6.432 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.905 6.059 -5.021 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.353 4.319 -5.796 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.398 6.050 -5.523 1.00 24.16 H new ATOM 622 N GLN A 40 -10.003 3.484 -3.253 1.00 11.60 N ATOM 623 CA GLN A 40 -10.462 3.157 -1.900 1.00 10.76 C ATOM 624 C GLN A 40 -9.275 2.863 -1.035 1.00 8.01 C ATOM 625 O GLN A 40 -9.376 2.393 0.082 1.00 8.96 O ATOM 626 CB GLN A 40 -11.370 1.845 -1.845 1.00 11.14 C ATOM 627 CG GLN A 40 -12.714 2.055 -2.519 1.00 14.85 C ATOM 628 CD GLN A 40 -13.603 0.878 -2.411 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.560 -0.096 -3.183 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.455 0.806 -1.373 1.00 18.16 N ATOM 0 H GLN A 40 -9.737 2.680 -3.821 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.042 4.016 -1.564 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.846 1.021 -2.330 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.527 1.556 -0.806 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.207 2.919 -2.073 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.554 2.288 -3.572 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.523 1.582 -0.714 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.033 -0.025 -1.244 1.00 18.16 H new ATOM 639 N GLN A 41 -8.026 3.167 -1.465 1.00 6.52 N ATOM 640 CA GLN A 41 -6.808 2.667 -0.784 1.00 3.87 C ATOM 641 C GLN A 41 -6.033 3.686 -0.030 1.00 4.79 C ATOM 642 O GLN A 41 -5.492 4.617 -0.574 1.00 6.34 O ATOM 643 CB GLN A 41 -5.892 1.877 -1.727 1.00 4.20 C ATOM 644 CG GLN A 41 -6.563 0.707 -2.378 1.00 3.20 C ATOM 645 CD GLN A 41 -5.536 -0.272 -2.985 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.479 -0.557 -2.537 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.945 -1.044 -4.006 1.00 7.13 N ATOM 0 H GLN A 41 -7.837 3.754 -2.277 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.204 1.989 -0.028 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.518 2.547 -2.501 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.027 1.523 -1.166 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.176 0.184 -1.644 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.235 1.061 -3.160 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.846 -0.867 -4.451 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.355 -1.807 -4.336 1.00 7.13 H new ATOM 656 N ARG A 42 -5.879 3.498 1.313 1.00 5.73 N ATOM 657 CA ARG A 42 -4.919 4.213 2.081 1.00 6.97 C ATOM 658 C ARG A 42 -4.069 3.137 2.649 1.00 7.15 C ATOM 659 O ARG A 42 -4.546 2.062 3.018 1.00 7.33 O ATOM 660 CB ARG A 42 -5.586 5.056 3.214 1.00 13.23 C ATOM 661 CG ARG A 42 -6.149 6.366 2.664 1.00 21.27 C ATOM 662 CD ARG A 42 -6.831 7.203 3.768 1.00 26.14 C ATOM 663 NE ARG A 42 -7.284 8.478 3.112 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.513 8.932 3.143 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.446 8.556 4.064 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.834 9.903 2.273 1.00 36.39 N ATOM 0 H ARG A 42 -6.436 2.838 1.856 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.363 4.936 1.484 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.386 4.479 3.678 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.853 5.269 3.992 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.345 6.946 2.212 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.869 6.150 1.874 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.676 6.665 4.197 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.138 7.410 4.583 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.587 9.027 2.609 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.204 7.880 4.788 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.386 8.951 4.028 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.133 10.258 1.623 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.779 10.286 2.262 1.00 36.39 H new ATOM 680 N LEU A 43 -2.714 3.346 2.543 1.00 4.65 N ATOM 681 CA LEU A 43 -1.676 2.453 2.970 1.00 3.51 C ATOM 682 C LEU A 43 -0.909 3.093 4.044 1.00 5.56 C ATOM 683 O LEU A 43 -0.386 4.235 3.852 1.00 4.19 O ATOM 684 CB LEU A 43 -0.744 1.971 1.834 1.00 3.74 C ATOM 685 CG LEU A 43 -1.525 1.251 0.718 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.543 1.115 -0.535 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.089 -0.133 1.213 1.00 6.41 C ATOM 0 H LEU A 43 -2.339 4.200 2.130 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.163 1.548 3.333 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.213 2.825 1.413 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.009 1.297 2.243 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.405 1.824 0.425 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.061 0.608 -1.350 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.233 2.107 -0.863 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.335 0.537 -0.248 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.635 -0.615 0.402 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.263 -0.772 1.524 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.761 0.028 2.056 1.00 6.41 H new ATOM 699 N ILE A 44 -0.918 2.531 5.327 1.00 4.58 N ATOM 700 CA ILE A 44 -0.270 3.149 6.489 1.00 5.55 C ATOM 701 C ILE A 44 0.957 2.395 6.777 1.00 5.46 C ATOM 702 O ILE A 44 0.975 1.169 6.827 1.00 6.04 O ATOM 703 CB ILE A 44 -1.150 3.022 7.748 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.620 3.571 7.593 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.464 3.691 8.975 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.737 5.121 7.366 1.00 13.90 C ATOM 0 H ILE A 44 -1.379 1.647 5.542 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.087 4.199 6.261 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.249 1.948 7.907 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.094 3.061 6.755 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.185 3.308 8.487 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.105 3.588 9.851 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.493 3.206 9.166 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.299 4.748 8.768 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.787 5.397 7.272 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.298 5.647 8.214 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.207 5.396 6.454 1.00 13.90 H new ATOM 718 N PHE A 45 2.089 3.081 6.981 1.00 6.75 N ATOM 719 CA PHE A 45 3.359 2.469 7.249 1.00 4.70 C ATOM 720 C PHE A 45 4.046 3.393 8.241 1.00 6.34 C ATOM 721 O PHE A 45 4.081 4.622 8.090 1.00 5.45 O ATOM 722 CB PHE A 45 4.296 2.318 6.035 1.00 5.51 C ATOM 723 CG PHE A 45 5.558 1.538 6.309 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.574 0.225 6.729 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.734 2.211 6.052 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.821 -0.379 6.965 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.980 1.652 6.267 1.00 6.64 C ATOM 728 CZ PHE A 45 8.025 0.313 6.803 1.00 6.84 C ATOM 0 H PHE A 45 2.128 4.100 6.960 1.00 6.75 H new ATOM 0 HA PHE A 45 3.169 1.454 7.598 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.749 1.828 5.229 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.569 3.311 5.677 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.655 -0.324 6.873 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.679 3.218 5.666 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.850 -1.411 7.282 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.885 2.197 6.042 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.966 -0.144 7.072 1.00 6.84 H new ATOM 738 N ALA A 46 4.570 2.760 9.345 1.00 6.53 N ATOM 739 CA ALA A 46 5.087 3.367 10.505 1.00 7.15 C ATOM 740 C ALA A 46 4.095 4.228 11.186 1.00 9.00 C ATOM 741 O ALA A 46 4.552 5.117 11.878 1.00 11.15 O ATOM 742 CB ALA A 46 6.426 4.068 10.183 1.00 8.99 C ATOM 0 H ALA A 46 4.620 1.742 9.395 1.00 6.53 H new ATOM 0 HA ALA A 46 5.307 2.592 11.239 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.819 4.535 11.086 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.142 3.333 9.814 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.263 4.831 9.422 1.00 8.99 H new ATOM 748 N GLY A 47 2.783 3.998 11.080 1.00 9.35 N ATOM 749 CA GLY A 47 1.735 4.910 11.567 1.00 11.68 C ATOM 750 C GLY A 47 1.415 6.104 10.640 1.00 11.14 C ATOM 751 O GLY A 47 0.528 6.943 10.868 1.00 13.93 O ATOM 0 H GLY A 47 2.408 3.155 10.644 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.821 4.337 11.722 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.037 5.298 12.540 1.00 11.68 H new ATOM 755 N LYS A 48 2.087 6.243 9.502 1.00 10.47 N ATOM 756 CA LYS A 48 1.926 7.431 8.729 1.00 8.82 C ATOM 757 C LYS A 48 1.517 7.003 7.316 1.00 7.68 C ATOM 758 O LYS A 48 1.957 5.981 6.761 1.00 6.47 O ATOM 759 CB LYS A 48 3.181 8.264 8.621 1.00 9.74 C ATOM 760 CG LYS A 48 3.018 9.495 7.728 1.00 14.14 C ATOM 761 CD LYS A 48 4.114 10.532 7.988 1.00 16.32 C ATOM 762 CE LYS A 48 5.501 10.170 7.521 1.00 20.04 C ATOM 763 NZ LYS A 48 6.395 11.332 7.582 1.00 23.92 N ATOM 0 H LYS A 48 2.731 5.554 9.115 1.00 10.47 H new ATOM 0 HA LYS A 48 1.179 8.049 9.227 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.482 8.585 9.618 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.987 7.644 8.229 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.045 9.192 6.681 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.041 9.946 7.904 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.823 11.465 7.505 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.154 10.726 9.060 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.899 9.367 8.141 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.458 9.793 6.499 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.344 11.058 7.256 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.024 12.088 6.972 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.452 11.675 8.562 1.00 23.92 H new ATOM 777 N GLN A 49 0.587 7.761 6.666 1.00 8.89 N ATOM 778 CA GLN A 49 0.093 7.394 5.348 1.00 7.18 C ATOM 779 C GLN A 49 1.143 7.370 4.215 1.00 8.23 C ATOM 780 O GLN A 49 2.089 8.154 4.228 1.00 9.70 O ATOM 781 CB GLN A 49 -1.106 8.333 4.852 1.00 11.67 C ATOM 782 CG GLN A 49 -1.876 7.960 3.578 1.00 15.82 C ATOM 783 CD GLN A 49 -3.038 8.854 3.191 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.070 9.302 2.045 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.917 9.304 4.066 1.00 20.67 N ATOM 0 H GLN A 49 0.182 8.616 7.046 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.243 6.371 5.518 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.829 8.397 5.665 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.700 9.334 4.708 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.170 7.943 2.748 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.254 6.944 3.695 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.912 8.949 5.022 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.601 10.007 3.786 1.00 20.67 H new ATOM 794 N LEU A 50 1.100 6.435 3.250 1.00 6.51 N ATOM 795 CA LEU A 50 1.995 6.540 2.097 1.00 7.41 C ATOM 796 C LEU A 50 1.274 7.381 1.012 1.00 8.27 C ATOM 797 O LEU A 50 0.313 6.946 0.385 1.00 8.34 O ATOM 798 CB LEU A 50 2.292 5.106 1.573 1.00 7.13 C ATOM 799 CG LEU A 50 2.934 4.152 2.602 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.886 2.707 2.064 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.441 4.457 2.745 1.00 9.11 C ATOM 0 H LEU A 50 0.477 5.627 3.247 1.00 6.51 H new ATOM 0 HA LEU A 50 2.937 7.020 2.362 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.359 4.663 1.223 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.953 5.181 0.709 1.00 7.13 H new ATOM 0 HG LEU A 50 2.396 4.275 3.542 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.339 2.033 2.791 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.849 2.415 1.896 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.435 2.650 1.124 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.882 3.777 3.474 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.932 4.324 1.781 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.574 5.485 3.081 1.00 9.11 H new ATOM 813 N GLU A 51 1.719 8.677 0.878 1.00 9.43 N ATOM 814 CA GLU A 51 1.250 9.561 -0.229 1.00 11.90 C ATOM 815 C GLU A 51 1.623 9.016 -1.659 1.00 11.49 C ATOM 816 O GLU A 51 2.714 8.540 -1.964 1.00 9.88 O ATOM 817 CB GLU A 51 1.877 11.015 -0.134 1.00 16.56 C ATOM 818 CG GLU A 51 1.499 12.055 -1.214 1.00 26.06 C ATOM 819 CD GLU A 51 2.227 13.416 -1.171 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.305 14.040 -0.042 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.741 13.886 -2.192 1.00 32.13 O ATOM 0 H GLU A 51 2.387 9.116 1.512 1.00 9.43 H new ATOM 0 HA GLU A 51 0.167 9.586 -0.108 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.604 11.431 0.836 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.962 10.909 -0.142 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.679 11.607 -2.191 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.428 12.243 -1.141 1.00 26.06 H new ATOM 828 N ASP A 52 0.631 8.921 -2.544 1.00 12.71 N ATOM 829 CA ASP A 52 0.543 8.165 -3.764 1.00 16.56 C ATOM 830 C ASP A 52 1.765 8.452 -4.715 1.00 15.83 C ATOM 831 O ASP A 52 2.247 7.545 -5.372 1.00 17.21 O ATOM 832 CB ASP A 52 -0.714 8.655 -4.550 1.00 21.05 C ATOM 833 CG ASP A 52 -2.004 8.494 -3.836 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.145 8.901 -2.657 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.926 7.846 -4.390 1.00 28.37 O ATOM 0 H ASP A 52 -0.231 9.444 -2.389 1.00 12.71 H new ATOM 0 HA ASP A 52 0.510 7.109 -3.496 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.582 9.709 -4.796 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.768 8.112 -5.493 1.00 21.05 H new ATOM 840 N GLY A 53 2.190 9.718 -4.740 1.00 15.00 N ATOM 841 CA GLY A 53 3.110 10.273 -5.662 1.00 11.77 C ATOM 842 C GLY A 53 4.570 10.162 -5.248 1.00 11.10 C ATOM 843 O GLY A 53 5.410 10.782 -5.838 1.00 11.25 O ATOM 0 H GLY A 53 1.863 10.405 -4.061 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.981 9.779 -6.625 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.867 11.325 -5.808 1.00 11.77 H new ATOM 847 N ARG A 54 4.883 9.418 -4.181 1.00 8.53 N ATOM 848 CA ARG A 54 6.195 9.201 -3.754 1.00 9.05 C ATOM 849 C ARG A 54 6.535 7.730 -4.148 1.00 8.96 C ATOM 850 O ARG A 54 5.690 6.968 -4.496 1.00 11.60 O ATOM 851 CB ARG A 54 6.406 9.384 -2.282 1.00 7.97 C ATOM 852 CG ARG A 54 5.686 10.568 -1.603 1.00 9.62 C ATOM 853 CD ARG A 54 6.031 11.896 -2.256 1.00 12.20 C ATOM 854 NE ARG A 54 5.338 12.927 -1.467 1.00 18.23 N ATOM 855 CZ ARG A 54 5.777 13.490 -0.332 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.001 13.259 0.160 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.975 14.214 0.404 1.00 23.38 N ATOM 0 H ARG A 54 4.183 8.955 -3.601 1.00 8.53 H new ATOM 0 HA ARG A 54 6.841 9.941 -4.226 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.094 8.468 -1.781 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.476 9.495 -2.106 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.608 10.411 -1.649 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.959 10.601 -0.548 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.108 12.063 -2.256 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.705 11.916 -3.296 1.00 12.20 H new ATOM 0 HE ARG A 54 4.435 13.245 -1.818 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.639 12.634 -0.333 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.295 13.708 1.027 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.007 14.354 0.116 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.318 14.638 1.266 1.00 23.38 H new ATOM 871 N THR A 55 7.791 7.309 -3.955 1.00 9.05 N ATOM 872 CA THR A 55 8.203 5.944 -4.086 1.00 9.03 C ATOM 873 C THR A 55 8.457 5.217 -2.736 1.00 8.15 C ATOM 874 O THR A 55 8.280 5.758 -1.680 1.00 5.91 O ATOM 875 CB THR A 55 9.493 5.731 -4.963 1.00 11.15 C ATOM 876 OG1 THR A 55 10.688 6.137 -4.278 1.00 11.95 O ATOM 877 CG2 THR A 55 9.413 6.554 -6.247 1.00 11.71 C ATOM 0 H THR A 55 8.552 7.938 -3.698 1.00 9.05 H new ATOM 0 HA THR A 55 7.339 5.508 -4.587 1.00 9.03 H new ATOM 0 HB THR A 55 9.537 4.663 -5.179 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.532 6.993 -3.827 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.314 6.393 -6.839 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.540 6.246 -6.823 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.328 7.611 -5.997 1.00 11.71 H new ATOM 885 N LEU A 56 8.810 3.941 -2.849 1.00 6.91 N ATOM 886 CA LEU A 56 9.157 3.099 -1.706 1.00 8.29 C ATOM 887 C LEU A 56 10.474 3.528 -1.126 1.00 8.05 C ATOM 888 O LEU A 56 10.692 3.486 0.113 1.00 10.17 O ATOM 889 CB LEU A 56 9.270 1.586 -2.132 1.00 6.60 C ATOM 890 CG LEU A 56 7.978 0.698 -2.058 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.990 1.042 -3.131 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.392 -0.729 -2.081 1.00 8.64 C ATOM 0 H LEU A 56 8.864 3.456 -3.745 1.00 6.91 H new ATOM 0 HA LEU A 56 8.365 3.208 -0.965 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.637 1.555 -3.158 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.031 1.120 -1.507 1.00 6.60 H new ATOM 0 HG LEU A 56 7.448 0.895 -1.126 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.114 0.401 -3.038 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.689 2.085 -3.028 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.448 0.891 -4.109 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.508 -1.365 -2.030 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.935 -0.935 -3.003 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.037 -0.935 -1.226 1.00 8.64 H new ATOM 904 N SER A 57 11.376 4.057 -1.949 1.00 8.92 N ATOM 905 CA SER A 57 12.712 4.624 -1.554 1.00 9.00 C ATOM 906 C SER A 57 12.595 5.832 -0.679 1.00 9.44 C ATOM 907 O SER A 57 13.508 6.103 0.096 1.00 10.91 O ATOM 908 CB SER A 57 13.547 5.018 -2.850 1.00 10.32 C ATOM 909 OG SER A 57 13.701 3.904 -3.748 1.00 13.59 O ATOM 0 H SER A 57 11.213 4.116 -2.954 1.00 8.92 H new ATOM 0 HA SER A 57 13.220 3.844 -0.988 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.048 5.836 -3.369 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.530 5.383 -2.552 1.00 10.32 H new ATOM 0 HG SER A 57 12.818 3.565 -4.003 1.00 13.59 H new ATOM 915 N ASP A 58 11.410 6.522 -0.771 1.00 9.11 N ATOM 916 CA ASP A 58 11.205 7.783 -0.095 1.00 7.91 C ATOM 917 C ASP A 58 10.591 7.523 1.299 1.00 9.12 C ATOM 918 O ASP A 58 10.315 8.469 2.049 1.00 8.61 O ATOM 919 CB ASP A 58 10.181 8.516 -0.967 1.00 8.41 C ATOM 920 CG ASP A 58 10.870 9.093 -2.189 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.869 9.797 -2.130 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.489 8.661 -3.326 1.00 11.70 O ATOM 0 H ASP A 58 10.607 6.201 -1.312 1.00 9.11 H new ATOM 0 HA ASP A 58 12.129 8.345 0.040 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.392 7.829 -1.273 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.706 9.313 -0.395 1.00 8.41 H new ATOM 927 N TYR A 59 10.317 6.230 1.638 1.00 7.97 N ATOM 928 CA TYR A 59 9.399 5.848 2.712 1.00 8.45 C ATOM 929 C TYR A 59 9.981 4.757 3.606 1.00 10.98 C ATOM 930 O TYR A 59 9.318 4.334 4.584 1.00 12.95 O ATOM 931 CB TYR A 59 8.013 5.396 2.084 1.00 7.94 C ATOM 932 CG TYR A 59 7.051 6.485 2.138 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.794 7.271 3.323 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.196 6.709 0.992 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.900 8.337 3.289 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.287 7.747 1.002 1.00 6.52 C ATOM 937 CZ TYR A 59 5.096 8.544 2.133 1.00 6.76 C ATOM 938 OH TYR A 59 4.147 9.578 2.228 1.00 7.63 O ATOM 0 H TYR A 59 10.737 5.432 1.161 1.00 7.97 H new ATOM 0 HA TYR A 59 9.240 6.717 3.351 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.160 5.084 1.050 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.625 4.533 2.626 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.301 7.029 4.245 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.269 6.064 0.129 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.817 9.003 4.135 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.708 7.948 0.113 1.00 6.52 H new ATOM 0 HH TYR A 59 4.326 10.250 1.538 1.00 7.63 H new ATOM 948 N ASN A 60 11.169 4.294 3.313 1.00 12.38 N ATOM 949 CA ASN A 60 11.934 3.235 4.004 1.00 13.94 C ATOM 950 C ASN A 60 11.285 1.874 3.820 1.00 14.16 C ATOM 951 O ASN A 60 11.423 0.973 4.630 1.00 14.26 O ATOM 952 CB ASN A 60 12.234 3.562 5.492 1.00 19.23 C ATOM 953 CG ASN A 60 13.020 4.840 5.692 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.500 5.663 6.527 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.181 5.073 5.043 1.00 24.09 N ATOM 0 H ASN A 60 11.689 4.667 2.519 1.00 12.38 H new ATOM 0 HA ASN A 60 12.911 3.194 3.523 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.292 3.638 6.034 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.789 2.733 5.931 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.692 5.941 5.207 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.547 4.381 4.389 1.00 24.09 H new ATOM 962 N ILE A 61 10.591 1.572 2.708 1.00 11.08 N ATOM 963 CA ILE A 61 10.078 0.205 2.531 1.00 11.78 C ATOM 964 C ILE A 61 11.146 -0.686 1.881 1.00 13.74 C ATOM 965 O ILE A 61 11.185 -0.722 0.644 1.00 14.60 O ATOM 966 CB ILE A 61 8.791 0.286 1.751 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.755 1.106 2.558 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.243 -1.199 1.570 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.709 1.672 1.620 1.00 11.42 C ATOM 0 H ILE A 61 10.380 2.223 1.951 1.00 11.08 H new ATOM 0 HA ILE A 61 9.856 -0.265 3.489 1.00 11.78 H new ATOM 0 HB ILE A 61 8.957 0.762 0.785 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.280 0.473 3.308 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.254 1.915 3.093 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.309 -1.176 1.008 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.978 -1.795 1.029 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.066 -1.643 2.549 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.982 2.248 2.192 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.190 2.320 0.887 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.202 0.856 1.106 1.00 11.42 H new ATOM 981 N GLN A 62 11.964 -1.443 2.627 1.00 13.97 N ATOM 982 CA GLN A 62 12.828 -2.502 2.211 1.00 15.52 C ATOM 983 C GLN A 62 11.967 -3.781 2.192 1.00 13.94 C ATOM 984 O GLN A 62 10.918 -3.829 2.840 1.00 12.15 O ATOM 985 CB GLN A 62 14.088 -2.615 3.213 1.00 19.53 C ATOM 986 CG GLN A 62 14.732 -1.214 3.452 1.00 26.38 C ATOM 987 CD GLN A 62 15.836 -1.391 4.534 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.016 -1.158 4.255 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.496 -1.839 5.783 1.00 32.71 N ATOM 0 H GLN A 62 12.025 -1.295 3.634 1.00 13.97 H new ATOM 0 HA GLN A 62 13.249 -2.328 1.221 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.766 -3.039 4.164 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.830 -3.295 2.796 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.159 -0.824 2.528 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.981 -0.497 3.783 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.520 -2.030 6.008 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.219 -1.982 6.488 1.00 32.71 H new ATOM 998 N LYS A 63 12.410 -4.886 1.505 1.00 11.73 N ATOM 999 CA LYS A 63 11.843 -6.238 1.446 1.00 11.97 C ATOM 1000 C LYS A 63 11.081 -6.600 2.761 1.00 10.41 C ATOM 1001 O LYS A 63 11.542 -6.384 3.864 1.00 9.59 O ATOM 1002 CB LYS A 63 12.830 -7.414 0.973 1.00 13.73 C ATOM 1003 CG LYS A 63 14.089 -7.655 1.821 1.00 16.98 C ATOM 1004 CD LYS A 63 15.132 -8.641 1.325 1.00 20.19 C ATOM 1005 CE LYS A 63 14.779 -10.123 1.473 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.861 -10.618 2.831 1.00 25.97 N ATOM 0 H LYS A 63 13.252 -4.824 0.933 1.00 11.73 H new ATOM 0 HA LYS A 63 11.127 -6.179 0.626 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.260 -8.342 0.943 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.146 -7.200 -0.048 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.584 -6.693 1.957 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.763 -7.988 2.806 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.324 -8.437 0.272 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.063 -8.455 1.860 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.768 -10.283 1.100 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.448 -10.709 0.843 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.164 -11.613 2.820 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.550 -10.052 3.366 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.928 -10.545 3.284 1.00 25.97 H new ATOM 1020 N GLU A 64 9.913 -7.282 2.709 1.00 10.04 N ATOM 1021 CA GLU A 64 9.329 -8.065 3.797 1.00 10.94 C ATOM 1022 C GLU A 64 8.713 -7.191 4.891 1.00 9.74 C ATOM 1023 O GLU A 64 8.453 -7.721 5.981 1.00 9.42 O ATOM 1024 CB GLU A 64 10.136 -9.178 4.459 1.00 18.31 C ATOM 1025 CG GLU A 64 10.710 -10.180 3.417 1.00 24.16 C ATOM 1026 CD GLU A 64 11.569 -11.172 4.112 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.766 -10.862 4.513 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.108 -12.318 4.375 1.00 32.61 O ATOM 0 H GLU A 64 9.336 -7.295 1.868 1.00 10.04 H new ATOM 0 HA GLU A 64 8.578 -8.604 3.219 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.955 -8.741 5.031 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.503 -9.713 5.166 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.897 -10.687 2.897 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.288 -9.647 2.662 1.00 24.16 H new ATOM 1035 N SER A 65 8.525 -5.877 4.558 1.00 6.85 N ATOM 1036 CA SER A 65 7.874 -4.950 5.483 1.00 6.90 C ATOM 1037 C SER A 65 6.359 -5.102 5.690 1.00 4.72 C ATOM 1038 O SER A 65 5.671 -5.439 4.716 1.00 3.91 O ATOM 1039 CB SER A 65 8.072 -3.515 4.978 1.00 7.28 C ATOM 1040 OG SER A 65 9.439 -3.114 4.967 1.00 10.56 O ATOM 0 H SER A 65 8.814 -5.462 3.672 1.00 6.85 H new ATOM 0 HA SER A 65 8.349 -5.184 6.436 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.666 -3.431 3.970 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.503 -2.832 5.609 1.00 7.28 H new ATOM 0 HG SER A 65 9.927 -3.635 4.296 1.00 10.56 H new ATOM 1046 N THR A 66 5.825 -4.847 6.886 1.00 4.48 N ATOM 1047 CA THR A 66 4.374 -4.873 7.169 1.00 3.80 C ATOM 1048 C THR A 66 3.766 -3.509 7.120 1.00 4.60 C ATOM 1049 O THR A 66 4.095 -2.559 7.885 1.00 5.33 O ATOM 1050 CB THR A 66 4.067 -5.495 8.521 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.525 -6.871 8.604 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.507 -5.627 8.643 1.00 3.40 C ATOM 0 H THR A 66 6.390 -4.612 7.702 1.00 4.48 H new ATOM 0 HA THR A 66 3.935 -5.488 6.384 1.00 3.80 H new ATOM 0 HB THR A 66 4.544 -4.872 9.277 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.311 -7.234 9.489 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.254 -6.072 9.605 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.051 -4.640 8.568 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.132 -6.262 7.840 1.00 3.40 H new ATOM 1060 N LEU A 67 2.798 -3.449 6.179 1.00 4.17 N ATOM 1061 CA LEU A 67 1.928 -2.286 5.888 1.00 3.85 C ATOM 1062 C LEU A 67 0.532 -2.658 6.367 1.00 3.80 C ATOM 1063 O LEU A 67 0.204 -3.841 6.432 1.00 5.54 O ATOM 1064 CB LEU A 67 1.747 -2.012 4.330 1.00 7.18 C ATOM 1065 CG LEU A 67 2.899 -1.235 3.637 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.345 -1.716 3.891 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.665 -1.090 2.141 1.00 11.66 C ATOM 0 H LEU A 67 2.592 -4.244 5.575 1.00 4.17 H new ATOM 0 HA LEU A 67 2.379 -1.415 6.363 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.626 -2.970 3.824 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.821 -1.456 4.184 1.00 7.18 H new ATOM 0 HG LEU A 67 2.845 -0.269 4.140 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.041 -1.080 3.344 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.565 -1.661 4.957 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.451 -2.746 3.551 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.494 -0.541 1.695 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.598 -2.078 1.686 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.736 -0.547 1.969 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.296 -1.669 6.663 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.667 -1.809 7.095 1.00 4.17 C ATOM 1081 C HIS A 68 -2.476 -1.158 6.008 1.00 5.32 C ATOM 1082 O HIS A 68 -2.230 -0.020 5.612 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.998 -1.239 8.448 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.997 -1.549 9.505 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.287 -1.007 9.448 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.012 -2.219 10.660 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.996 -1.452 10.466 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.252 -2.116 11.285 1.00 16.30 N ATOM 0 H HIS A 68 -0.007 -0.693 6.603 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.889 -2.866 7.238 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -2.093 -0.157 8.360 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.970 -1.620 8.762 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.860 -2.757 11.056 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.055 -1.284 10.597 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.520 -2.489 12.195 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.569 -1.776 5.588 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.417 -1.239 4.504 1.00 3.97 C ATOM 1098 C LEU A 69 -5.700 -0.751 5.219 1.00 5.07 C ATOM 1099 O LEU A 69 -6.418 -1.534 5.846 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.789 -2.343 3.434 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.042 -1.902 2.515 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.738 -0.746 1.484 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.577 -3.189 1.760 1.00 9.96 C ATOM 0 H LEU A 69 -3.902 -2.658 5.977 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.900 -0.452 3.956 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.925 -2.537 2.799 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.025 -3.277 3.944 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.794 -1.482 3.183 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.639 -0.521 0.914 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.416 0.146 2.022 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.948 -1.064 0.803 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.425 -2.916 1.132 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.783 -3.602 1.138 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.892 -3.935 2.490 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.940 0.576 5.088 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.111 1.224 5.721 1.00 6.26 C ATOM 1117 C VAL A 70 -8.139 1.340 4.658 1.00 9.22 C ATOM 1118 O VAL A 70 -7.861 1.944 3.628 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.752 2.573 6.288 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.959 3.333 6.805 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.798 2.463 7.516 1.00 8.54 C ATOM 0 H VAL A 70 -5.345 1.211 4.556 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.479 0.637 6.562 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.283 3.090 5.451 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.640 4.297 7.201 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.665 3.492 5.990 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.440 2.757 7.595 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.568 3.461 7.889 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.283 1.884 8.302 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.875 1.966 7.216 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.388 0.804 4.771 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.362 1.008 3.674 1.00 16.06 C ATOM 1133 C LEU A 71 -11.101 2.309 3.654 1.00 18.09 C ATOM 1134 O LEU A 71 -12.060 2.540 4.411 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.275 -0.206 3.559 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.880 -0.395 2.153 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.795 -0.693 1.156 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.966 -1.529 2.119 1.00 19.57 C ATOM 0 H LEU A 71 -9.725 0.259 5.564 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.758 1.098 2.771 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.711 -1.100 3.826 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.084 -0.111 4.283 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.375 0.539 1.887 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.235 -0.824 0.168 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.087 0.135 1.131 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.275 -1.606 1.446 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.362 -1.623 1.108 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.515 -2.474 2.422 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.776 -1.278 2.804 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.769 3.271 2.768 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.570 4.437 2.381 1.00 25.83 C ATOM 1152 C ARG A 72 -12.872 4.010 1.647 1.00 27.74 C ATOM 1153 O ARG A 72 -12.933 3.202 0.711 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.653 5.409 1.577 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.255 6.723 1.082 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.440 7.459 0.021 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.080 8.747 -0.360 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.394 9.806 -0.783 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.208 9.753 -1.408 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.039 10.996 -0.667 1.00 35.02 N ATOM 0 H ARG A 72 -9.876 3.247 2.276 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.929 4.977 3.257 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.794 5.651 2.203 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.274 4.869 0.710 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.246 6.519 0.677 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.390 7.386 1.937 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.435 7.648 0.399 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.335 6.828 -0.862 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.095 8.822 -0.294 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.767 8.851 -1.590 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.747 10.614 -1.701 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.981 11.030 -0.278 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.581 11.856 -0.969 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.965 4.745 1.999 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.283 4.506 1.357 1.00 30.76 C ATOM 1176 C LEU A 73 -15.594 5.758 0.555 1.00 32.18 C ATOM 1177 O LEU A 73 -15.132 6.858 0.936 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.395 4.293 2.436 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.236 3.064 3.326 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.451 3.047 4.311 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.984 1.683 2.611 1.00 29.11 C ATOM 0 H LEU A 73 -13.959 5.484 2.702 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.253 3.613 0.732 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.429 5.177 3.073 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.358 4.228 1.929 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.292 3.171 3.860 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.375 2.180 4.968 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.446 3.958 4.910 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.379 2.991 3.743 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.890 0.897 3.360 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.821 1.457 1.951 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.066 1.738 2.026 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.335 5.569 -0.586 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.760 6.579 -1.483 1.00 35.33 C ATOM 1195 C ARG A 74 -17.574 7.697 -0.817 1.00 36.22 C ATOM 1196 O ARG A 74 -17.438 8.848 -1.172 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.426 6.030 -2.758 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.929 7.060 -3.724 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.177 6.495 -5.084 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.802 6.071 -5.626 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.662 5.227 -6.630 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.591 4.335 -6.981 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.546 5.262 -7.327 1.00 41.93 N ATOM 0 H ARG A 74 -16.643 4.641 -0.876 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.837 7.054 -1.816 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.708 5.393 -3.275 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.262 5.395 -2.465 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.853 7.493 -3.340 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.203 7.870 -3.797 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.856 5.644 -5.035 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.641 7.236 -5.735 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.964 6.458 -5.192 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.467 4.280 -6.462 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.424 3.708 -7.768 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.815 5.931 -7.086 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.412 4.620 -8.108 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.443 7.333 0.175 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.377 8.310 0.725 1.00 36.07 C ATOM 1219 C GLY A 75 -18.810 9.098 1.880 1.00 36.16 C ATOM 1220 O GLY A 75 -19.496 9.833 2.601 1.00 36.26 O ATOM 0 H GLY A 75 -18.501 6.400 0.584 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.676 9.000 -0.064 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.279 7.794 1.055 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.545 8.940 2.218 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.926 9.486 3.444 1.00 36.19 C ATOM 1226 C GLY A 76 -15.470 9.858 3.213 1.00 36.20 C ATOM 1227 O GLY A 76 -14.588 9.329 3.932 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.128 10.714 2.357 1.00 0.00 O ATOM 0 H GLY A 76 -16.888 8.415 1.641 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.480 10.365 3.772 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.992 8.750 4.245 1.00 36.19 H new TER 1232 GLY A 76