USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 138:sc= 2.38 (180deg=0.58) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 1.09 USER MOD Single : A 1 MET CE :methyl 173:sc=-0.000536 (180deg=-0.0181) USER MOD Single : A 1 MET N :NH3+ -154:sc= 2.35 (180deg=1.96) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.23 (180deg=1.16) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00115 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0346 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 142:sc= 1.27 (180deg=1.2) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.21 (180deg=0.933) USER MOD Single : A 31 GLN : amide:sc= -0.315 K(o=-0.31,f=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.473 X(o=0.47,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.774 K(o=0.77,f=-1.4) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.5) USER MOD Single : A 49 GLN : amide:sc= -0.0688 X(o=-0.069,f=-0.13) USER MOD Single : A 55 THR OG1 : rot -53:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.519 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 71:sc= 1.28 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0137 X(o=-0.014,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.700 -7.020 -5.065 1.00 9.67 N ATOM 2 CA MET A 1 11.526 -6.801 -3.629 1.00 10.38 C ATOM 3 C MET A 1 10.177 -7.288 -3.105 1.00 9.62 C ATOM 4 O MET A 1 9.130 -6.896 -3.552 1.00 9.62 O ATOM 5 CB MET A 1 11.839 -5.305 -3.232 1.00 13.77 C ATOM 6 CG MET A 1 11.976 -5.042 -1.696 1.00 16.29 C ATOM 7 SD MET A 1 12.322 -3.249 -1.235 1.00 17.17 S ATOM 8 CE MET A 1 10.569 -2.698 -1.326 1.00 16.11 C ATOM 0 H1 MET A 1 12.714 -7.096 -5.284 1.00 9.67 H new ATOM 0 H2 MET A 1 11.219 -7.899 -5.343 1.00 9.67 H new ATOM 0 H3 MET A 1 11.291 -6.221 -5.590 1.00 9.67 H new ATOM 0 HA MET A 1 12.264 -7.425 -3.125 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.765 -5.001 -3.721 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.047 -4.668 -3.625 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.057 -5.359 -1.203 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.780 -5.666 -1.304 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.491 -1.672 -0.967 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.225 -2.748 -2.359 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.951 -3.347 -0.706 1.00 16.11 H new ATOM 20 N GLN A 2 10.145 -8.196 -2.116 1.00 9.27 N ATOM 21 CA GLN A 2 8.953 -8.769 -1.528 1.00 9.07 C ATOM 22 C GLN A 2 8.476 -8.001 -0.254 1.00 8.72 C ATOM 23 O GLN A 2 9.262 -7.640 0.629 1.00 8.22 O ATOM 24 CB GLN A 2 9.235 -10.275 -1.235 1.00 14.46 C ATOM 25 CG GLN A 2 7.958 -10.907 -0.610 1.00 17.01 C ATOM 26 CD GLN A 2 8.230 -12.364 -0.304 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.574 -12.777 0.809 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.010 -13.119 -1.412 1.00 19.49 N ATOM 0 H GLN A 2 10.999 -8.559 -1.694 1.00 9.27 H new ATOM 0 HA GLN A 2 8.127 -8.677 -2.233 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.503 -10.795 -2.154 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.080 -10.376 -0.553 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.682 -10.376 0.301 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.118 -10.817 -1.298 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.727 -12.673 -2.285 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.127 -14.131 -1.371 1.00 19.49 H new ATOM 37 N ILE A 3 7.170 -7.655 -0.223 1.00 5.87 N ATOM 38 CA ILE A 3 6.536 -6.908 0.883 1.00 5.07 C ATOM 39 C ILE A 3 5.162 -7.441 1.135 1.00 4.01 C ATOM 40 O ILE A 3 4.407 -7.980 0.292 1.00 4.61 O ATOM 41 CB ILE A 3 6.463 -5.401 0.735 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.733 -4.980 -0.522 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.898 -4.787 0.657 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.246 -3.543 -0.621 1.00 10.83 C ATOM 0 H ILE A 3 6.521 -7.890 -0.974 1.00 5.87 H new ATOM 0 HA ILE A 3 7.206 -7.072 1.727 1.00 5.07 H new ATOM 0 HB ILE A 3 5.922 -5.040 1.610 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.393 -5.167 -1.369 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.869 -5.634 -0.640 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.825 -3.705 0.551 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.446 -5.026 1.568 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.425 -5.201 -0.203 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.743 -3.394 -1.577 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.549 -3.338 0.191 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.096 -2.865 -0.549 1.00 10.83 H new ATOM 56 N PHE A 4 4.747 -7.428 2.423 1.00 4.55 N ATOM 57 CA PHE A 4 3.399 -7.909 2.862 1.00 4.68 C ATOM 58 C PHE A 4 2.543 -6.745 3.185 1.00 5.30 C ATOM 59 O PHE A 4 3.059 -5.722 3.525 1.00 5.58 O ATOM 60 CB PHE A 4 3.511 -8.819 4.107 1.00 4.83 C ATOM 61 CG PHE A 4 4.665 -9.789 3.995 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.724 -10.750 2.977 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.680 -9.704 4.954 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.823 -11.575 2.901 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.748 -10.605 4.924 1.00 10.61 C ATOM 66 CZ PHE A 4 6.875 -11.524 3.878 1.00 8.90 C ATOM 0 H PHE A 4 5.327 -7.087 3.190 1.00 4.55 H new ATOM 0 HA PHE A 4 2.959 -8.487 2.049 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.640 -8.203 4.997 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.582 -9.374 4.236 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.919 -10.842 2.263 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.638 -8.942 5.718 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.896 -12.279 2.085 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.482 -10.591 5.716 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.735 -12.174 3.807 1.00 8.90 H new ATOM 76 N VAL A 5 1.270 -6.832 2.910 1.00 4.44 N ATOM 77 CA VAL A 5 0.248 -5.898 3.339 1.00 3.87 C ATOM 78 C VAL A 5 -0.778 -6.643 4.164 1.00 4.93 C ATOM 79 O VAL A 5 -1.165 -7.755 3.826 1.00 6.84 O ATOM 80 CB VAL A 5 -0.384 -5.193 2.117 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.360 -4.071 2.610 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.619 -4.631 1.160 1.00 9.13 C ATOM 0 H VAL A 5 0.891 -7.596 2.350 1.00 4.44 H new ATOM 0 HA VAL A 5 0.686 -5.117 3.960 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.930 -5.954 1.560 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.806 -3.573 1.749 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.146 -4.515 3.220 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.807 -3.343 3.204 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.101 -4.152 0.329 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.239 -3.896 1.673 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.249 -5.435 0.780 1.00 9.13 H new ATOM 92 N LYS A 6 -1.184 -6.031 5.311 1.00 6.04 N ATOM 93 CA LYS A 6 -2.266 -6.610 6.056 1.00 6.12 C ATOM 94 C LYS A 6 -3.510 -5.685 6.044 1.00 6.57 C ATOM 95 O LYS A 6 -3.510 -4.494 6.349 1.00 5.76 O ATOM 96 CB LYS A 6 -1.836 -6.815 7.530 1.00 7.45 C ATOM 97 CG LYS A 6 -2.820 -7.547 8.358 1.00 11.12 C ATOM 98 CD LYS A 6 -2.790 -9.050 8.004 1.00 14.54 C ATOM 99 CE LYS A 6 -3.462 -9.890 9.074 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.741 -11.235 8.585 1.00 20.55 N ATOM 0 H LYS A 6 -0.782 -5.179 5.701 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.517 -7.563 5.590 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.890 -7.356 7.548 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.654 -5.840 7.981 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.593 -7.409 9.415 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.819 -7.145 8.191 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.290 -9.209 7.049 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.757 -9.375 7.881 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.821 -9.945 9.954 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -4.391 -9.413 9.386 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.512 -11.928 9.326 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -4.748 -11.313 8.338 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.162 -11.425 7.742 1.00 20.55 H new ATOM 114 N THR A 7 -4.695 -6.201 5.627 1.00 7.41 N ATOM 115 CA THR A 7 -5.871 -5.490 5.328 1.00 7.48 C ATOM 116 C THR A 7 -6.808 -5.319 6.460 1.00 8.75 C ATOM 117 O THR A 7 -6.651 -5.905 7.527 1.00 8.58 O ATOM 118 CB THR A 7 -6.602 -5.998 4.025 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.526 -7.034 4.260 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.619 -6.464 2.934 1.00 9.17 C ATOM 0 H THR A 7 -4.816 -7.205 5.495 1.00 7.41 H new ATOM 0 HA THR A 7 -5.504 -4.486 5.114 1.00 7.48 H new ATOM 0 HB THR A 7 -7.147 -5.121 3.677 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.943 -7.299 3.413 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.178 -6.802 2.061 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.970 -5.635 2.651 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.012 -7.285 3.317 1.00 9.17 H new ATOM 128 N LEU A 8 -7.778 -4.394 6.265 1.00 9.84 N ATOM 129 CA LEU A 8 -8.807 -4.075 7.305 1.00 14.15 C ATOM 130 C LEU A 8 -9.611 -5.256 7.718 1.00 17.37 C ATOM 131 O LEU A 8 -9.930 -5.476 8.877 1.00 17.01 O ATOM 132 CB LEU A 8 -9.748 -3.003 6.711 1.00 16.63 C ATOM 133 CG LEU A 8 -10.717 -2.362 7.697 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.012 -1.388 8.700 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.806 -1.520 6.952 1.00 18.59 C ATOM 0 H LEU A 8 -7.876 -3.854 5.405 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.291 -3.725 8.199 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.139 -2.217 6.264 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.324 -3.457 5.905 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.158 -3.197 8.242 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.754 -0.963 9.376 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.267 -1.936 9.277 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.524 -0.586 8.146 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.483 -1.075 7.681 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.324 -0.731 6.375 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.370 -2.167 6.281 1.00 18.59 H new ATOM 147 N THR A 9 -9.995 -6.157 6.804 1.00 18.33 N ATOM 148 CA THR A 9 -10.826 -7.299 7.052 1.00 19.24 C ATOM 149 C THR A 9 -9.979 -8.567 7.341 1.00 19.48 C ATOM 150 O THR A 9 -10.529 -9.672 7.257 1.00 23.14 O ATOM 151 CB THR A 9 -11.819 -7.610 5.883 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.253 -7.435 4.588 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.997 -6.652 5.967 1.00 19.70 C ATOM 0 H THR A 9 -9.709 -6.088 5.827 1.00 18.33 H new ATOM 0 HA THR A 9 -11.414 -7.036 7.931 1.00 19.24 H new ATOM 0 HB THR A 9 -12.102 -8.656 6.001 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.924 -7.647 3.906 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.695 -6.861 5.156 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.503 -6.781 6.924 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.639 -5.626 5.882 1.00 19.70 H new ATOM 161 N GLY A 10 -8.678 -8.438 7.622 1.00 19.43 N ATOM 162 CA GLY A 10 -7.787 -9.460 8.136 1.00 18.74 C ATOM 163 C GLY A 10 -7.020 -10.222 7.143 1.00 17.62 C ATOM 164 O GLY A 10 -6.335 -11.188 7.499 1.00 19.74 O ATOM 0 H GLY A 10 -8.195 -7.550 7.483 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.083 -8.986 8.820 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.378 -10.163 8.723 1.00 18.74 H new ATOM 168 N LYS A 11 -7.136 -9.883 5.846 1.00 13.56 N ATOM 169 CA LYS A 11 -6.366 -10.596 4.835 1.00 11.91 C ATOM 170 C LYS A 11 -4.911 -10.289 4.878 1.00 10.18 C ATOM 171 O LYS A 11 -4.547 -9.112 4.879 1.00 9.10 O ATOM 172 CB LYS A 11 -6.919 -10.182 3.413 1.00 13.43 C ATOM 173 CG LYS A 11 -6.679 -11.175 2.252 1.00 16.69 C ATOM 174 CD LYS A 11 -7.354 -12.544 2.471 1.00 17.92 C ATOM 175 CE LYS A 11 -7.571 -13.225 1.075 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.701 -12.734 0.272 1.00 21.93 N ATOM 0 H LYS A 11 -7.739 -9.141 5.490 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.477 -11.662 5.032 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.993 -10.017 3.502 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.471 -9.226 3.140 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.052 -10.738 1.326 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.607 -11.323 2.125 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.733 -13.175 3.107 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.308 -12.418 2.983 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.659 -13.103 0.491 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.706 -14.295 1.235 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.774 -13.292 -0.603 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.581 -12.829 0.817 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.548 -11.734 0.033 1.00 21.93 H new ATOM 190 N THR A 12 -4.002 -11.273 4.840 1.00 9.63 N ATOM 191 CA THR A 12 -2.553 -11.094 4.588 1.00 9.85 C ATOM 192 C THR A 12 -2.225 -11.198 3.108 1.00 11.66 C ATOM 193 O THR A 12 -2.496 -12.213 2.504 1.00 12.33 O ATOM 194 CB THR A 12 -1.751 -12.149 5.306 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.039 -12.074 6.720 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.232 -11.793 5.242 1.00 9.63 C ATOM 0 H THR A 12 -4.256 -12.250 4.988 1.00 9.63 H new ATOM 0 HA THR A 12 -2.296 -10.100 4.954 1.00 9.85 H new ATOM 0 HB THR A 12 -1.988 -13.112 4.853 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.523 -12.758 7.196 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.343 -12.559 5.762 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.087 -11.745 4.201 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.064 -10.827 5.718 1.00 9.63 H new ATOM 204 N ILE A 13 -1.633 -10.146 2.515 1.00 10.42 N ATOM 205 CA ILE A 13 -1.311 -10.080 1.086 1.00 11.84 C ATOM 206 C ILE A 13 0.249 -10.095 0.856 1.00 10.55 C ATOM 207 O ILE A 13 0.999 -9.375 1.574 1.00 11.92 O ATOM 208 CB ILE A 13 -1.791 -8.759 0.532 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.222 -8.471 0.857 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.649 -8.697 -1.027 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.196 -9.577 0.361 1.00 16.46 C ATOM 0 H ILE A 13 -1.362 -9.306 3.027 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.783 -10.936 0.604 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.154 -8.014 1.009 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.328 -8.360 1.936 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.505 -7.519 0.409 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.005 -7.731 -1.387 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.602 -8.823 -1.302 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.241 -9.493 -1.478 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.218 -9.308 0.628 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.117 -9.673 -0.722 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.937 -10.527 0.829 1.00 16.46 H new ATOM 223 N THR A 14 0.792 -10.867 -0.115 1.00 9.39 N ATOM 224 CA THR A 14 2.233 -10.831 -0.443 1.00 9.63 C ATOM 225 C THR A 14 2.346 -10.163 -1.855 1.00 11.20 C ATOM 226 O THR A 14 1.759 -10.657 -2.829 1.00 11.63 O ATOM 227 CB THR A 14 2.898 -12.182 -0.583 1.00 10.38 C ATOM 228 OG1 THR A 14 2.780 -12.821 0.660 1.00 16.30 O ATOM 229 CG2 THR A 14 4.388 -12.111 -0.972 1.00 11.66 C ATOM 0 H THR A 14 0.253 -11.521 -0.683 1.00 9.39 H new ATOM 0 HA THR A 14 2.725 -10.309 0.378 1.00 9.63 H new ATOM 0 HB THR A 14 2.405 -12.721 -1.392 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.199 -13.706 0.614 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.792 -13.120 -1.052 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.490 -11.602 -1.930 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.938 -11.560 -0.209 1.00 11.66 H new ATOM 237 N LEU A 15 3.127 -9.078 -1.922 1.00 8.29 N ATOM 238 CA LEU A 15 3.405 -8.349 -3.161 1.00 9.03 C ATOM 239 C LEU A 15 4.889 -8.535 -3.526 1.00 8.59 C ATOM 240 O LEU A 15 5.737 -8.901 -2.713 1.00 7.79 O ATOM 241 CB LEU A 15 3.111 -6.803 -3.075 1.00 11.08 C ATOM 242 CG LEU A 15 1.680 -6.338 -2.682 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.783 -4.841 -2.504 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.609 -6.752 -3.668 1.00 15.27 C ATOM 0 H LEU A 15 3.589 -8.678 -1.105 1.00 8.29 H new ATOM 0 HA LEU A 15 2.736 -8.761 -3.916 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.808 -6.373 -2.356 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.346 -6.367 -4.046 1.00 11.08 H new ATOM 0 HG LEU A 15 1.352 -6.826 -1.764 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.809 -4.440 -2.225 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.506 -4.617 -1.720 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.109 -4.385 -3.439 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.361 -6.391 -3.325 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.830 -6.324 -4.646 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.585 -7.839 -3.744 1.00 15.27 H new ATOM 256 N GLU A 16 5.162 -8.354 -4.848 1.00 11.04 N ATOM 257 CA GLU A 16 6.510 -8.221 -5.399 1.00 11.50 C ATOM 258 C GLU A 16 6.588 -6.859 -6.158 1.00 10.13 C ATOM 259 O GLU A 16 5.670 -6.504 -6.963 1.00 9.83 O ATOM 260 CB GLU A 16 6.730 -9.309 -6.439 1.00 17.22 C ATOM 261 CG GLU A 16 8.166 -9.389 -6.985 1.00 23.33 C ATOM 262 CD GLU A 16 9.208 -9.668 -5.932 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.010 -10.672 -5.197 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.309 -9.038 -6.005 1.00 28.90 O ATOM 0 H GLU A 16 4.431 -8.298 -5.557 1.00 11.04 H new ATOM 0 HA GLU A 16 7.245 -8.288 -4.597 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.468 -10.272 -6.000 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.047 -9.141 -7.272 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.212 -10.171 -7.743 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.408 -8.449 -7.481 1.00 23.33 H new ATOM 271 N VAL A 17 7.601 -6.069 -5.825 1.00 8.99 N ATOM 272 CA VAL A 17 7.706 -4.730 -6.158 1.00 8.85 C ATOM 273 C VAL A 17 9.218 -4.286 -6.330 1.00 8.04 C ATOM 274 O VAL A 17 10.140 -5.079 -6.058 1.00 8.99 O ATOM 275 CB VAL A 17 7.026 -3.777 -5.145 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.471 -3.921 -5.066 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.601 -3.984 -3.759 1.00 10.54 C ATOM 0 H VAL A 17 8.397 -6.405 -5.283 1.00 8.99 H new ATOM 0 HA VAL A 17 7.177 -4.643 -7.107 1.00 8.85 H new ATOM 0 HB VAL A 17 7.235 -2.773 -5.515 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.077 -3.217 -4.333 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.036 -3.709 -6.043 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.214 -4.937 -4.767 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.113 -3.307 -3.058 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.433 -5.014 -3.445 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.672 -3.780 -3.775 1.00 10.54 H new ATOM 287 N GLU A 18 9.427 -3.097 -6.722 1.00 7.29 N ATOM 288 CA GLU A 18 10.688 -2.406 -6.586 1.00 7.08 C ATOM 289 C GLU A 18 10.462 -1.314 -5.545 1.00 6.45 C ATOM 290 O GLU A 18 9.342 -0.839 -5.315 1.00 5.28 O ATOM 291 CB GLU A 18 11.091 -1.692 -7.945 1.00 10.28 C ATOM 292 CG GLU A 18 11.461 -2.724 -9.087 1.00 12.65 C ATOM 293 CD GLU A 18 12.751 -3.512 -8.869 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.684 -2.986 -8.215 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.728 -4.658 -9.370 1.00 18.17 O ATOM 0 H GLU A 18 8.706 -2.532 -7.170 1.00 7.29 H new ATOM 0 HA GLU A 18 11.474 -3.110 -6.312 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.265 -1.065 -8.281 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.940 -1.032 -7.767 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.638 -3.431 -9.195 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.541 -2.183 -10.030 1.00 12.65 H new ATOM 302 N PRO A 19 11.420 -0.834 -4.763 1.00 7.24 N ATOM 303 CA PRO A 19 11.255 0.229 -3.811 1.00 7.07 C ATOM 304 C PRO A 19 11.137 1.607 -4.444 1.00 6.65 C ATOM 305 O PRO A 19 10.859 2.611 -3.787 1.00 6.37 O ATOM 306 CB PRO A 19 12.537 0.155 -2.989 1.00 7.61 C ATOM 307 CG PRO A 19 13.542 -0.329 -3.952 1.00 8.16 C ATOM 308 CD PRO A 19 12.751 -1.414 -4.736 1.00 7.49 C ATOM 0 HA PRO A 19 10.332 0.106 -3.244 1.00 7.07 H new ATOM 0 HB2 PRO A 19 12.809 1.129 -2.582 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.432 -0.525 -2.144 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.896 0.468 -4.606 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.417 -0.745 -3.453 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.151 -1.571 -5.738 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.768 -2.380 -4.231 1.00 7.49 H new ATOM 316 N SER A 20 11.294 1.608 -5.736 1.00 6.80 N ATOM 317 CA SER A 20 11.228 2.774 -6.558 1.00 6.28 C ATOM 318 C SER A 20 9.896 2.890 -7.245 1.00 8.45 C ATOM 319 O SER A 20 9.635 3.843 -7.950 1.00 7.26 O ATOM 320 CB SER A 20 12.302 2.724 -7.572 1.00 8.57 C ATOM 321 OG SER A 20 12.230 1.545 -8.371 1.00 11.13 O ATOM 0 H SER A 20 11.480 0.756 -6.266 1.00 6.80 H new ATOM 0 HA SER A 20 11.356 3.647 -5.917 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.235 3.602 -8.215 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.271 2.766 -7.075 1.00 8.57 H new ATOM 0 HG SER A 20 12.956 1.551 -9.030 1.00 11.13 H new ATOM 327 N ASP A 21 8.986 1.892 -7.063 1.00 7.50 N ATOM 328 CA ASP A 21 7.593 1.986 -7.540 1.00 7.70 C ATOM 329 C ASP A 21 6.908 3.097 -6.627 1.00 7.08 C ATOM 330 O ASP A 21 7.295 3.215 -5.505 1.00 8.11 O ATOM 331 CB ASP A 21 6.949 0.581 -7.338 1.00 11.00 C ATOM 332 CG ASP A 21 7.502 -0.433 -8.324 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.017 0.053 -9.388 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.355 -1.697 -8.161 1.00 14.36 O ATOM 0 H ASP A 21 9.202 1.016 -6.588 1.00 7.50 H new ATOM 0 HA ASP A 21 7.490 2.260 -8.590 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.134 0.238 -6.320 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.868 0.655 -7.458 1.00 11.00 H new ATOM 339 N THR A 22 5.933 3.793 -7.172 1.00 5.37 N ATOM 340 CA THR A 22 5.177 4.712 -6.405 1.00 6.01 C ATOM 341 C THR A 22 4.139 4.032 -5.599 1.00 8.01 C ATOM 342 O THR A 22 3.748 2.882 -5.853 1.00 8.11 O ATOM 343 CB THR A 22 4.430 5.880 -7.139 1.00 8.92 C ATOM 344 OG1 THR A 22 3.571 5.301 -8.125 1.00 10.22 O ATOM 345 CG2 THR A 22 5.409 6.911 -7.765 1.00 9.65 C ATOM 0 H THR A 22 5.657 3.726 -8.152 1.00 5.37 H new ATOM 0 HA THR A 22 5.980 5.166 -5.825 1.00 6.01 H new ATOM 0 HB THR A 22 3.843 6.444 -6.414 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.090 6.012 -8.598 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.841 7.698 -8.261 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.027 7.348 -6.981 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.047 6.411 -8.493 1.00 9.65 H new ATOM 353 N ILE A 23 3.610 4.688 -4.539 1.00 8.32 N ATOM 354 CA ILE A 23 2.622 4.164 -3.620 1.00 9.92 C ATOM 355 C ILE A 23 1.333 3.921 -4.349 1.00 10.01 C ATOM 356 O ILE A 23 0.598 2.969 -4.102 1.00 8.71 O ATOM 357 CB ILE A 23 2.316 5.117 -2.477 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.569 5.456 -1.670 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.270 4.515 -1.511 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.602 4.395 -1.300 1.00 12.30 C ATOM 0 H ILE A 23 3.887 5.642 -4.307 1.00 8.32 H new ATOM 0 HA ILE A 23 3.042 3.245 -3.211 1.00 9.92 H new ATOM 0 HB ILE A 23 1.923 6.025 -2.934 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.099 6.232 -2.223 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.230 5.905 -0.736 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.072 5.220 -0.704 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.346 4.316 -2.054 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.654 3.584 -1.094 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.407 4.855 -0.728 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.128 3.619 -0.699 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.010 3.952 -2.208 1.00 12.30 H new ATOM 372 N GLU A 24 1.013 4.760 -5.377 1.00 9.54 N ATOM 373 CA GLU A 24 -0.188 4.640 -6.221 1.00 11.81 C ATOM 374 C GLU A 24 -0.108 3.482 -7.101 1.00 11.14 C ATOM 375 O GLU A 24 -1.005 2.594 -7.067 1.00 10.62 O ATOM 376 CB GLU A 24 -0.279 5.953 -7.002 1.00 19.24 C ATOM 377 CG GLU A 24 -1.393 6.018 -8.123 1.00 27.76 C ATOM 378 CD GLU A 24 -1.074 7.274 -8.972 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.026 7.378 -9.540 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.994 8.091 -9.252 1.00 34.80 O ATOM 0 H GLU A 24 1.602 5.551 -5.638 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.085 4.480 -5.622 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.457 6.762 -6.294 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.688 6.144 -7.467 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.380 5.118 -8.738 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.387 6.088 -7.681 1.00 27.76 H new ATOM 387 N ASN A 25 1.029 3.207 -7.758 1.00 9.43 N ATOM 388 CA ASN A 25 1.372 1.949 -8.452 1.00 10.96 C ATOM 389 C ASN A 25 1.191 0.664 -7.620 1.00 9.68 C ATOM 390 O ASN A 25 0.615 -0.333 -8.096 1.00 9.33 O ATOM 391 CB ASN A 25 2.788 2.165 -9.111 1.00 16.78 C ATOM 392 CG ASN A 25 3.134 0.989 -9.998 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.733 -0.012 -9.555 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.656 0.993 -11.262 1.00 24.70 N ATOM 0 H ASN A 25 1.780 3.894 -7.825 1.00 9.43 H new ATOM 0 HA ASN A 25 0.644 1.743 -9.237 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.789 3.084 -9.696 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.545 2.280 -8.335 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.784 0.175 -11.858 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.167 1.814 -11.620 1.00 24.70 H new ATOM 401 N VAL A 26 1.630 0.692 -6.347 1.00 6.52 N ATOM 402 CA VAL A 26 1.480 -0.401 -5.446 1.00 5.53 C ATOM 403 C VAL A 26 0.021 -0.705 -5.043 1.00 4.42 C ATOM 404 O VAL A 26 -0.481 -1.828 -4.899 1.00 3.40 O ATOM 405 CB VAL A 26 2.331 -0.160 -4.196 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.011 -1.119 -3.049 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.822 -0.187 -4.613 1.00 8.12 C ATOM 0 H VAL A 26 2.101 1.498 -5.937 1.00 6.52 H new ATOM 0 HA VAL A 26 1.824 -1.283 -5.985 1.00 5.53 H new ATOM 0 HB VAL A 26 2.089 0.821 -3.786 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.650 -0.892 -2.196 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.966 -1.005 -2.760 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.188 -2.145 -3.372 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.448 -0.017 -3.737 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.061 -1.158 -5.047 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.008 0.595 -5.349 1.00 8.12 H new ATOM 417 N LYS A 27 -0.816 0.353 -4.885 1.00 2.64 N ATOM 418 CA LYS A 27 -2.238 0.153 -4.642 1.00 4.14 C ATOM 419 C LYS A 27 -2.979 -0.569 -5.752 1.00 5.58 C ATOM 420 O LYS A 27 -3.839 -1.406 -5.610 1.00 4.11 O ATOM 421 CB LYS A 27 -3.043 1.382 -4.173 1.00 3.97 C ATOM 422 CG LYS A 27 -2.524 1.837 -2.828 1.00 7.45 C ATOM 423 CD LYS A 27 -3.055 3.190 -2.331 1.00 9.02 C ATOM 424 CE LYS A 27 -2.623 4.461 -3.062 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.309 5.626 -2.468 1.00 15.47 N ATOM 0 H LYS A 27 -0.522 1.329 -4.923 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.189 -0.512 -3.780 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.955 2.188 -4.901 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.101 1.132 -4.101 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.772 1.076 -2.088 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.436 1.891 -2.878 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.144 3.148 -2.357 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.765 3.295 -1.286 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.543 4.586 -2.990 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.865 4.384 -4.122 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.657 6.436 -2.440 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.140 5.871 -3.044 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.614 5.393 -1.501 1.00 15.47 H new ATOM 439 N ALA A 28 -2.609 -0.289 -7.080 1.00 6.61 N ATOM 440 CA ALA A 28 -3.301 -0.963 -8.207 1.00 7.74 C ATOM 441 C ALA A 28 -2.895 -2.431 -8.208 1.00 9.17 C ATOM 442 O ALA A 28 -3.666 -3.364 -8.543 1.00 11.45 O ATOM 443 CB ALA A 28 -2.856 -0.276 -9.478 1.00 7.68 C ATOM 0 H ALA A 28 -1.875 0.365 -7.352 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.386 -0.905 -8.120 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.343 -0.743 -10.334 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.128 0.779 -9.436 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.775 -0.368 -9.582 1.00 7.68 H new ATOM 449 N LYS A 29 -1.641 -2.704 -7.812 1.00 8.96 N ATOM 450 CA LYS A 29 -1.181 -4.047 -7.630 1.00 7.90 C ATOM 451 C LYS A 29 -1.994 -4.807 -6.573 1.00 6.92 C ATOM 452 O LYS A 29 -2.369 -5.941 -6.793 1.00 6.87 O ATOM 453 CB LYS A 29 0.331 -4.006 -7.365 1.00 10.28 C ATOM 454 CG LYS A 29 0.987 -5.421 -7.499 1.00 14.94 C ATOM 455 CD LYS A 29 2.489 -5.419 -7.570 1.00 19.69 C ATOM 456 CE LYS A 29 3.026 -5.331 -8.993 1.00 22.63 C ATOM 457 NZ LYS A 29 4.423 -5.021 -9.016 1.00 24.98 N ATOM 0 H LYS A 29 -0.939 -1.990 -7.616 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.346 -4.628 -8.537 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.804 -3.319 -8.067 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.513 -3.615 -6.364 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.679 -6.030 -6.649 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.596 -5.903 -8.395 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.872 -4.578 -6.992 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.869 -6.327 -7.101 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.855 -6.278 -9.505 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.475 -4.568 -9.543 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.810 -5.233 -9.958 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.558 -4.012 -8.805 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.917 -5.593 -8.302 1.00 24.98 H new ATOM 471 N ILE A 30 -2.377 -4.182 -5.440 1.00 4.57 N ATOM 472 CA ILE A 30 -3.375 -4.694 -4.516 1.00 5.58 C ATOM 473 C ILE A 30 -4.754 -4.836 -5.067 1.00 7.26 C ATOM 474 O ILE A 30 -5.512 -5.737 -4.611 1.00 9.46 O ATOM 475 CB ILE A 30 -3.495 -3.990 -3.139 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.080 -3.868 -2.531 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.417 -4.650 -2.137 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.025 -2.806 -1.460 1.00 2.00 C ATOM 0 H ILE A 30 -1.984 -3.287 -5.148 1.00 4.57 H new ATOM 0 HA ILE A 30 -2.938 -5.679 -4.353 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.953 -3.022 -3.340 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.781 -4.827 -2.109 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.365 -3.629 -3.318 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.423 -4.073 -1.213 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.427 -4.692 -2.545 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.066 -5.661 -1.931 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.014 -2.749 -1.056 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.299 -1.842 -1.889 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.722 -3.059 -0.661 1.00 2.00 H new ATOM 490 N GLN A 31 -5.142 -3.940 -5.989 1.00 7.06 N ATOM 491 CA GLN A 31 -6.462 -3.995 -6.632 1.00 8.67 C ATOM 492 C GLN A 31 -6.635 -5.307 -7.376 1.00 10.90 C ATOM 493 O GLN A 31 -7.621 -6.003 -7.314 1.00 9.63 O ATOM 494 CB GLN A 31 -6.692 -2.791 -7.567 1.00 9.12 C ATOM 495 CG GLN A 31 -8.111 -2.707 -8.119 1.00 10.76 C ATOM 496 CD GLN A 31 -8.109 -1.733 -9.290 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.054 -1.357 -9.798 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.335 -1.243 -9.674 1.00 14.76 N ATOM 0 H GLN A 31 -4.557 -3.167 -6.306 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.218 -3.941 -5.848 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.468 -1.873 -7.024 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.991 -2.849 -8.399 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.452 -3.690 -8.443 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.801 -2.370 -7.345 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.184 -1.585 -9.224 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.395 -0.538 -10.409 1.00 14.76 H new ATOM 507 N ASP A 32 -5.592 -5.739 -8.092 1.00 10.93 N ATOM 508 CA ASP A 32 -5.601 -6.989 -8.813 1.00 14.01 C ATOM 509 C ASP A 32 -5.668 -8.234 -7.892 1.00 14.04 C ATOM 510 O ASP A 32 -6.165 -9.310 -8.184 1.00 13.39 O ATOM 511 CB ASP A 32 -4.244 -6.976 -9.555 1.00 18.01 C ATOM 512 CG ASP A 32 -4.222 -8.076 -10.572 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.136 -8.076 -11.403 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.322 -8.976 -10.567 1.00 25.17 O ATOM 0 H ASP A 32 -4.719 -5.219 -8.180 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.479 -7.064 -9.455 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.093 -6.013 -10.042 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.427 -7.106 -8.845 1.00 18.01 H new ATOM 519 N LYS A 33 -5.128 -8.093 -6.675 1.00 14.22 N ATOM 520 CA LYS A 33 -5.202 -9.128 -5.612 1.00 14.00 C ATOM 521 C LYS A 33 -6.605 -9.357 -4.912 1.00 12.37 C ATOM 522 O LYS A 33 -6.999 -10.464 -4.565 1.00 12.17 O ATOM 523 CB LYS A 33 -4.231 -8.775 -4.403 1.00 18.62 C ATOM 524 CG LYS A 33 -2.757 -8.777 -4.720 1.00 24.00 C ATOM 525 CD LYS A 33 -2.306 -10.222 -5.054 1.00 27.61 C ATOM 526 CE LYS A 33 -0.785 -10.250 -5.027 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.260 -11.547 -5.381 1.00 30.06 N ATOM 0 H LYS A 33 -4.622 -7.255 -6.389 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.941 -10.024 -6.175 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.500 -7.790 -4.022 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.411 -9.488 -3.598 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.554 -8.117 -5.563 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.190 -8.394 -3.871 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.714 -10.927 -4.330 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.677 -10.521 -6.034 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.397 -9.501 -5.717 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.435 -9.977 -4.031 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.779 -11.521 -5.350 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.609 -12.258 -4.707 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.571 -11.797 -6.341 1.00 30.06 H new ATOM 541 N GLU A 34 -7.262 -8.207 -4.674 1.00 10.11 N ATOM 542 CA GLU A 34 -8.364 -8.119 -3.777 1.00 10.07 C ATOM 543 C GLU A 34 -9.610 -7.418 -4.294 1.00 9.32 C ATOM 544 O GLU A 34 -10.610 -7.291 -3.612 1.00 11.61 O ATOM 545 CB GLU A 34 -7.899 -7.324 -2.556 1.00 14.77 C ATOM 546 CG GLU A 34 -7.229 -8.197 -1.454 1.00 18.75 C ATOM 547 CD GLU A 34 -8.152 -9.134 -0.760 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.158 -8.688 -0.109 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.006 -10.368 -0.891 1.00 25.19 O ATOM 0 H GLU A 34 -7.019 -7.321 -5.117 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.654 -9.152 -3.584 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.193 -6.559 -2.880 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.755 -6.805 -2.125 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.421 -8.772 -1.906 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.776 -7.539 -0.713 1.00 18.75 H new ATOM 556 N GLY A 35 -9.544 -6.790 -5.471 1.00 7.22 N ATOM 557 CA GLY A 35 -10.712 -6.058 -5.927 1.00 6.29 C ATOM 558 C GLY A 35 -11.038 -4.764 -5.161 1.00 6.93 C ATOM 559 O GLY A 35 -12.214 -4.398 -5.060 1.00 7.41 O ATOM 0 H GLY A 35 -8.736 -6.775 -6.093 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.572 -5.809 -6.979 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.577 -6.719 -5.868 1.00 6.29 H new ATOM 563 N ILE A 36 -10.034 -4.011 -4.601 1.00 5.86 N ATOM 564 CA ILE A 36 -10.353 -2.691 -3.975 1.00 6.07 C ATOM 565 C ILE A 36 -9.808 -1.568 -4.811 1.00 6.36 C ATOM 566 O ILE A 36 -8.584 -1.538 -4.908 1.00 6.18 O ATOM 567 CB ILE A 36 -9.811 -2.544 -2.584 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.099 -3.820 -1.759 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.370 -1.240 -1.976 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.491 -3.816 -0.384 1.00 9.49 C ATOM 0 H ILE A 36 -9.051 -4.280 -4.572 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.441 -2.648 -3.920 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.725 -2.451 -2.584 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.178 -3.943 -1.666 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.725 -4.685 -2.307 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.986 -1.117 -0.963 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.061 -0.392 -2.587 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.459 -1.289 -1.948 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.741 -4.746 0.127 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.408 -3.726 -0.465 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.883 -2.973 0.185 1.00 9.49 H new ATOM 582 N PRO A 37 -10.475 -0.594 -5.442 1.00 8.65 N ATOM 583 CA PRO A 37 -9.935 0.559 -6.148 1.00 9.18 C ATOM 584 C PRO A 37 -8.761 1.316 -5.470 1.00 9.85 C ATOM 585 O PRO A 37 -9.015 1.600 -4.290 1.00 8.51 O ATOM 586 CB PRO A 37 -11.250 1.413 -6.368 1.00 11.42 C ATOM 587 CG PRO A 37 -12.449 0.441 -6.326 1.00 9.27 C ATOM 588 CD PRO A 37 -11.945 -0.655 -5.474 1.00 8.33 C ATOM 0 HA PRO A 37 -9.413 0.284 -7.065 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.347 2.174 -5.594 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.213 1.934 -7.325 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.336 0.910 -5.901 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.721 0.089 -7.321 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.348 -0.565 -4.465 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.274 -1.618 -5.864 1.00 8.33 H new ATOM 596 N PRO A 38 -7.644 1.698 -6.087 1.00 8.71 N ATOM 597 CA PRO A 38 -6.622 2.477 -5.365 1.00 9.08 C ATOM 598 C PRO A 38 -7.099 3.798 -4.804 1.00 9.28 C ATOM 599 O PRO A 38 -6.571 4.239 -3.805 1.00 6.50 O ATOM 600 CB PRO A 38 -5.618 2.707 -6.494 1.00 10.31 C ATOM 601 CG PRO A 38 -5.687 1.468 -7.386 1.00 10.81 C ATOM 602 CD PRO A 38 -7.163 1.062 -7.343 1.00 12.00 C ATOM 0 HA PRO A 38 -6.257 1.963 -4.476 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.866 3.607 -7.058 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.612 2.846 -6.098 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.364 1.690 -8.403 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.043 0.672 -7.013 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.708 1.425 -8.214 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.284 -0.021 -7.320 1.00 12.00 H new ATOM 610 N ASP A 39 -8.165 4.399 -5.348 1.00 11.20 N ATOM 611 CA ASP A 39 -8.780 5.615 -4.933 1.00 14.96 C ATOM 612 C ASP A 39 -9.593 5.448 -3.618 1.00 13.99 C ATOM 613 O ASP A 39 -9.795 6.417 -2.860 1.00 13.75 O ATOM 614 CB ASP A 39 -9.761 6.044 -6.054 1.00 24.16 C ATOM 615 CG ASP A 39 -10.155 7.450 -5.867 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.260 8.352 -5.973 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.357 7.649 -5.530 1.00 34.22 O ATOM 0 H ASP A 39 -8.640 3.994 -6.155 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.999 6.353 -4.751 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.291 5.916 -7.029 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.644 5.405 -6.040 1.00 24.16 H new ATOM 622 N GLN A 40 -9.993 4.201 -3.288 1.00 11.60 N ATOM 623 CA GLN A 40 -10.691 3.907 -2.050 1.00 10.76 C ATOM 624 C GLN A 40 -9.729 3.101 -1.092 1.00 8.01 C ATOM 625 O GLN A 40 -10.224 2.493 -0.131 1.00 8.96 O ATOM 626 CB GLN A 40 -11.931 3.066 -2.263 1.00 11.14 C ATOM 627 CG GLN A 40 -13.133 3.837 -2.902 1.00 14.85 C ATOM 628 CD GLN A 40 -14.440 3.141 -2.665 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.016 2.396 -3.482 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.973 3.394 -1.442 1.00 18.16 N ATOM 0 H GLN A 40 -9.835 3.385 -3.879 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.991 4.863 -1.621 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.676 2.221 -2.902 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.247 2.656 -1.303 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.179 4.844 -2.487 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.967 3.941 -3.974 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.484 4.007 -0.789 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.862 2.971 -1.176 1.00 18.16 H new ATOM 639 N GLN A 41 -8.380 3.100 -1.296 1.00 6.52 N ATOM 640 CA GLN A 41 -7.405 2.463 -0.475 1.00 3.87 C ATOM 641 C GLN A 41 -6.492 3.478 0.227 1.00 4.79 C ATOM 642 O GLN A 41 -6.043 4.400 -0.413 1.00 6.34 O ATOM 643 CB GLN A 41 -6.388 1.667 -1.332 1.00 4.20 C ATOM 644 CG GLN A 41 -7.052 0.346 -1.863 1.00 3.20 C ATOM 645 CD GLN A 41 -5.897 -0.470 -2.471 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.878 -0.743 -1.854 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.205 -0.914 -3.718 1.00 7.13 N ATOM 0 H GLN A 41 -7.960 3.581 -2.092 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.987 1.852 0.215 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.050 2.277 -2.170 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.507 1.427 -0.737 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.539 -0.202 -1.056 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.817 0.562 -2.609 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.082 -0.634 -4.157 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.559 -1.528 -4.215 1.00 7.13 H new ATOM 656 N ARG A 42 -6.244 3.389 1.501 1.00 5.73 N ATOM 657 CA ARG A 42 -5.202 4.130 2.194 1.00 6.97 C ATOM 658 C ARG A 42 -4.163 3.158 2.801 1.00 7.15 C ATOM 659 O ARG A 42 -4.429 2.321 3.675 1.00 7.33 O ATOM 660 CB ARG A 42 -5.819 4.987 3.253 1.00 13.23 C ATOM 661 CG ARG A 42 -6.711 6.175 2.814 1.00 21.27 C ATOM 662 CD ARG A 42 -7.087 7.095 4.014 1.00 26.14 C ATOM 663 NE ARG A 42 -7.666 8.303 3.476 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.755 8.894 3.899 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.574 8.348 4.802 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.123 10.043 3.330 1.00 36.39 N ATOM 0 H ARG A 42 -6.776 2.778 2.120 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.682 4.773 1.484 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.419 4.341 3.895 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.013 5.387 3.868 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.189 6.761 2.057 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.621 5.794 2.350 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.794 6.593 4.674 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.204 7.326 4.610 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.180 8.738 2.691 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.362 7.430 5.194 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.411 8.849 5.100 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.559 10.444 2.581 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.968 10.520 3.644 1.00 36.39 H new ATOM 680 N LEU A 43 -2.926 3.326 2.329 1.00 4.65 N ATOM 681 CA LEU A 43 -1.766 2.635 2.834 1.00 3.51 C ATOM 682 C LEU A 43 -1.182 3.440 3.942 1.00 5.56 C ATOM 683 O LEU A 43 -1.049 4.619 3.819 1.00 4.19 O ATOM 684 CB LEU A 43 -0.714 2.349 1.775 1.00 3.74 C ATOM 685 CG LEU A 43 -1.330 1.303 0.793 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.232 0.989 -0.237 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.898 0.008 1.451 1.00 6.41 C ATOM 0 H LEU A 43 -2.711 3.966 1.565 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.094 1.658 3.190 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.441 3.262 1.245 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.197 1.961 2.231 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.219 1.739 0.338 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.605 0.259 -0.955 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.048 1.903 -0.761 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.641 0.582 0.274 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.300 -0.647 0.678 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.101 -0.508 1.985 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.691 0.273 2.150 1.00 6.41 H new ATOM 699 N ILE A 44 -1.015 2.802 5.156 1.00 4.58 N ATOM 700 CA ILE A 44 -0.428 3.369 6.338 1.00 5.55 C ATOM 701 C ILE A 44 0.870 2.620 6.540 1.00 5.46 C ATOM 702 O ILE A 44 0.891 1.413 6.293 1.00 6.04 O ATOM 703 CB ILE A 44 -1.316 3.222 7.590 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.808 3.488 7.326 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.656 4.130 8.689 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.179 5.022 6.931 1.00 13.90 C ATOM 0 H ILE A 44 -1.313 1.837 5.298 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.291 4.442 6.204 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.348 2.189 7.937 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.141 2.832 6.522 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.373 3.212 8.216 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.239 4.071 9.608 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.360 3.787 8.882 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.631 5.163 8.341 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.253 5.105 6.765 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.884 5.688 7.742 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.649 5.302 6.021 1.00 13.90 H new ATOM 718 N PHE A 45 2.001 3.244 6.961 1.00 6.75 N ATOM 719 CA PHE A 45 3.190 2.556 7.400 1.00 4.70 C ATOM 720 C PHE A 45 3.883 3.399 8.448 1.00 6.34 C ATOM 721 O PHE A 45 4.338 4.485 8.118 1.00 5.45 O ATOM 722 CB PHE A 45 4.187 2.304 6.265 1.00 5.51 C ATOM 723 CG PHE A 45 5.392 1.463 6.655 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.348 0.068 6.886 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.735 2.033 6.555 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.531 -0.676 7.159 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.864 1.319 6.938 1.00 6.64 C ATOM 728 CZ PHE A 45 7.736 -0.028 7.274 1.00 6.84 C ATOM 0 H PHE A 45 2.088 4.260 6.996 1.00 6.75 H new ATOM 0 HA PHE A 45 2.874 1.589 7.792 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.666 1.810 5.445 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.538 3.264 5.887 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.397 -0.443 6.855 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.853 3.036 6.173 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.480 -1.749 7.275 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.829 1.802 6.975 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.599 -0.571 7.631 1.00 6.84 H new ATOM 738 N ALA A 46 4.194 2.870 9.712 1.00 6.53 N ATOM 739 CA ALA A 46 4.962 3.569 10.692 1.00 7.15 C ATOM 740 C ALA A 46 4.494 4.950 10.974 1.00 9.00 C ATOM 741 O ALA A 46 5.285 5.868 10.961 1.00 11.15 O ATOM 742 CB ALA A 46 6.505 3.505 10.484 1.00 8.99 C ATOM 0 H ALA A 46 3.890 1.945 10.017 1.00 6.53 H new ATOM 0 HA ALA A 46 4.765 2.995 11.597 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.002 4.064 11.276 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.833 2.466 10.512 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.760 3.940 9.518 1.00 8.99 H new ATOM 748 N GLY A 47 3.216 5.091 11.251 1.00 9.35 N ATOM 749 CA GLY A 47 2.513 6.340 11.583 1.00 11.68 C ATOM 750 C GLY A 47 2.163 7.215 10.418 1.00 11.14 C ATOM 751 O GLY A 47 1.538 8.259 10.718 1.00 13.93 O ATOM 0 H GLY A 47 2.586 4.289 11.254 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.595 6.089 12.115 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.134 6.913 12.272 1.00 11.68 H new ATOM 755 N LYS A 48 2.624 6.893 9.213 1.00 10.47 N ATOM 756 CA LYS A 48 2.365 7.765 8.063 1.00 8.82 C ATOM 757 C LYS A 48 1.318 7.204 7.059 1.00 7.68 C ATOM 758 O LYS A 48 1.376 6.026 6.627 1.00 6.47 O ATOM 759 CB LYS A 48 3.705 7.915 7.244 1.00 9.74 C ATOM 760 CG LYS A 48 4.928 8.469 8.015 1.00 14.14 C ATOM 761 CD LYS A 48 4.636 9.840 8.664 1.00 16.32 C ATOM 762 CE LYS A 48 5.848 10.652 9.155 1.00 20.04 C ATOM 763 NZ LYS A 48 6.461 9.708 10.089 1.00 23.92 N ATOM 0 H LYS A 48 3.167 6.055 9.005 1.00 10.47 H new ATOM 0 HA LYS A 48 1.982 8.698 8.476 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.970 6.937 6.841 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.513 8.569 6.393 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.221 7.758 8.788 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.773 8.564 7.333 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.091 10.448 7.942 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.970 9.679 9.512 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.521 10.921 8.341 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.551 11.580 9.643 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.084 10.222 10.744 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.717 9.222 10.629 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.018 9.008 9.559 1.00 23.92 H new ATOM 777 N GLN A 49 0.376 8.031 6.631 1.00 8.89 N ATOM 778 CA GLN A 49 -0.419 7.762 5.465 1.00 7.18 C ATOM 779 C GLN A 49 0.363 8.014 4.163 1.00 8.23 C ATOM 780 O GLN A 49 0.969 9.052 3.926 1.00 9.70 O ATOM 781 CB GLN A 49 -1.704 8.636 5.635 1.00 11.67 C ATOM 782 CG GLN A 49 -2.856 8.190 4.689 1.00 15.82 C ATOM 783 CD GLN A 49 -4.070 9.099 4.891 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.775 9.110 5.927 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.354 9.929 3.935 1.00 20.67 N ATOM 0 H GLN A 49 0.148 8.911 7.093 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.695 6.711 5.379 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.044 8.579 6.669 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.459 9.679 5.437 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.525 8.234 3.651 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.127 7.154 4.893 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.793 9.937 3.083 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.138 10.574 4.035 1.00 20.67 H new ATOM 794 N LEU A 50 0.369 6.995 3.280 1.00 6.51 N ATOM 795 CA LEU A 50 1.269 6.923 2.115 1.00 7.41 C ATOM 796 C LEU A 50 0.682 7.633 0.985 1.00 8.27 C ATOM 797 O LEU A 50 -0.419 7.315 0.565 1.00 8.34 O ATOM 798 CB LEU A 50 1.742 5.502 1.741 1.00 7.13 C ATOM 799 CG LEU A 50 2.429 4.706 2.857 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.982 3.394 2.297 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.387 5.437 3.808 1.00 9.11 C ATOM 0 H LEU A 50 -0.257 6.193 3.358 1.00 6.51 H new ATOM 0 HA LEU A 50 2.190 7.425 2.411 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.879 4.933 1.394 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.431 5.580 0.900 1.00 7.13 H new ATOM 0 HG LEU A 50 1.626 4.500 3.565 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.469 2.834 3.096 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.165 2.802 1.884 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.707 3.610 1.512 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.786 4.731 4.536 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.207 5.870 3.236 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.849 6.230 4.328 1.00 9.11 H new ATOM 813 N GLU A 51 1.484 8.581 0.483 1.00 9.43 N ATOM 814 CA GLU A 51 1.119 9.528 -0.551 1.00 11.90 C ATOM 815 C GLU A 51 1.466 9.010 -1.910 1.00 11.49 C ATOM 816 O GLU A 51 2.500 8.419 -2.163 1.00 9.88 O ATOM 817 CB GLU A 51 1.744 10.926 -0.354 1.00 16.56 C ATOM 818 CG GLU A 51 1.297 11.639 0.979 1.00 26.06 C ATOM 819 CD GLU A 51 1.641 13.085 1.149 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.146 13.967 0.429 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.405 13.377 2.094 1.00 33.44 O ATOM 0 H GLU A 51 2.443 8.705 0.807 1.00 9.43 H new ATOM 0 HA GLU A 51 0.038 9.643 -0.469 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.830 10.832 -0.359 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.475 11.557 -1.201 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.215 11.541 1.064 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.734 11.091 1.814 1.00 26.06 H new ATOM 828 N ASP A 52 0.475 9.214 -2.843 1.00 12.71 N ATOM 829 CA ASP A 52 0.414 8.614 -4.193 1.00 16.56 C ATOM 830 C ASP A 52 1.553 9.053 -5.052 1.00 15.83 C ATOM 831 O ASP A 52 1.944 8.240 -5.876 1.00 17.21 O ATOM 832 CB ASP A 52 -0.871 9.133 -4.837 1.00 21.05 C ATOM 833 CG ASP A 52 -2.113 8.413 -4.344 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.042 7.852 -3.209 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.155 8.324 -5.002 1.00 25.82 O ATOM 0 H ASP A 52 -0.321 9.823 -2.654 1.00 12.71 H new ATOM 0 HA ASP A 52 0.452 7.528 -4.105 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.970 10.199 -4.631 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.799 9.023 -5.919 1.00 21.05 H new ATOM 840 N GLY A 53 2.078 10.320 -4.845 1.00 15.00 N ATOM 841 CA GLY A 53 3.211 10.836 -5.725 1.00 11.77 C ATOM 842 C GLY A 53 4.617 10.377 -5.268 1.00 11.10 C ATOM 843 O GLY A 53 5.590 10.645 -5.888 1.00 11.25 O ATOM 0 H GLY A 53 1.761 10.969 -4.124 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.045 10.501 -6.749 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.181 11.926 -5.738 1.00 11.77 H new ATOM 847 N ARG A 54 4.656 9.686 -4.098 1.00 8.53 N ATOM 848 CA ARG A 54 5.869 9.244 -3.452 1.00 9.05 C ATOM 849 C ARG A 54 6.186 7.790 -3.707 1.00 8.96 C ATOM 850 O ARG A 54 5.352 6.992 -4.085 1.00 11.60 O ATOM 851 CB ARG A 54 5.932 9.554 -1.938 1.00 7.97 C ATOM 852 CG ARG A 54 5.456 11.030 -1.634 1.00 9.62 C ATOM 853 CD ARG A 54 6.482 12.090 -2.110 1.00 12.20 C ATOM 854 NE ARG A 54 6.210 13.390 -1.443 1.00 18.23 N ATOM 855 CZ ARG A 54 6.664 14.607 -1.759 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.482 14.837 -2.805 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.113 15.599 -1.052 1.00 23.38 N ATOM 0 H ARG A 54 3.813 9.427 -3.586 1.00 8.53 H new ATOM 0 HA ARG A 54 6.644 9.844 -3.929 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.305 8.848 -1.394 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.952 9.417 -1.579 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.499 11.209 -2.124 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.291 11.143 -0.562 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.495 11.758 -1.880 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.422 12.207 -3.192 1.00 12.20 H new ATOM 0 HE ARG A 54 5.592 13.348 -0.633 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.782 14.063 -3.397 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.801 15.785 -3.004 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.410 15.391 -0.343 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.396 16.564 -1.222 1.00 23.38 H new ATOM 871 N THR A 55 7.455 7.430 -3.563 1.00 9.05 N ATOM 872 CA THR A 55 7.957 6.045 -3.730 1.00 9.03 C ATOM 873 C THR A 55 8.008 5.390 -2.425 1.00 8.15 C ATOM 874 O THR A 55 7.993 6.066 -1.417 1.00 5.91 O ATOM 875 CB THR A 55 9.245 5.873 -4.492 1.00 11.15 C ATOM 876 OG1 THR A 55 10.326 6.512 -3.881 1.00 11.95 O ATOM 877 CG2 THR A 55 9.195 6.494 -5.859 1.00 11.71 C ATOM 0 H THR A 55 8.190 8.095 -3.322 1.00 9.05 H new ATOM 0 HA THR A 55 7.235 5.558 -4.385 1.00 9.03 H new ATOM 0 HB THR A 55 9.370 4.791 -4.529 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.099 7.450 -3.713 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.149 6.340 -6.364 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.398 6.030 -6.440 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.002 7.563 -5.766 1.00 11.71 H new ATOM 885 N LEU A 56 8.034 4.005 -2.410 1.00 6.91 N ATOM 886 CA LEU A 56 8.270 3.214 -1.200 1.00 8.29 C ATOM 887 C LEU A 56 9.589 3.522 -0.450 1.00 8.05 C ATOM 888 O LEU A 56 9.660 3.619 0.798 1.00 10.17 O ATOM 889 CB LEU A 56 8.310 1.753 -1.680 1.00 6.60 C ATOM 890 CG LEU A 56 6.996 1.292 -2.358 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.328 0.631 -3.690 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.363 0.290 -1.442 1.00 8.64 C ATOM 0 H LEU A 56 7.890 3.438 -3.245 1.00 6.91 H new ATOM 0 HA LEU A 56 7.483 3.445 -0.482 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.135 1.632 -2.382 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.518 1.104 -0.829 1.00 6.60 H new ATOM 0 HG LEU A 56 6.325 2.131 -2.540 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.407 0.304 -4.173 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.841 1.346 -4.333 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.973 -0.230 -3.518 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.430 -0.065 -1.880 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.040 -0.552 -1.300 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.157 0.757 -0.479 1.00 8.64 H new ATOM 904 N SER A 57 10.657 3.759 -1.248 1.00 8.92 N ATOM 905 CA SER A 57 11.999 4.119 -0.768 1.00 9.00 C ATOM 906 C SER A 57 11.997 5.420 -0.015 1.00 9.44 C ATOM 907 O SER A 57 12.692 5.547 0.948 1.00 10.91 O ATOM 908 CB SER A 57 13.003 4.229 -2.004 1.00 10.32 C ATOM 909 OG SER A 57 14.318 3.924 -1.586 1.00 13.59 O ATOM 0 H SER A 57 10.601 3.702 -2.265 1.00 8.92 H new ATOM 0 HA SER A 57 12.324 3.334 -0.085 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.696 3.545 -2.795 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.969 5.235 -2.422 1.00 10.32 H new ATOM 0 HG SER A 57 14.928 3.992 -2.350 1.00 13.59 H new ATOM 915 N ASP A 58 11.192 6.423 -0.324 1.00 9.11 N ATOM 916 CA ASP A 58 10.993 7.612 0.498 1.00 7.91 C ATOM 917 C ASP A 58 10.452 7.329 1.950 1.00 9.12 C ATOM 918 O ASP A 58 10.769 8.066 2.904 1.00 8.61 O ATOM 919 CB ASP A 58 10.009 8.547 -0.213 1.00 8.41 C ATOM 920 CG ASP A 58 10.504 8.912 -1.636 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.580 9.512 -1.760 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.743 8.752 -2.631 1.00 11.70 O ATOM 0 H ASP A 58 10.640 6.435 -1.181 1.00 9.11 H new ATOM 0 HA ASP A 58 11.980 8.059 0.621 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.032 8.068 -0.278 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.880 9.457 0.374 1.00 8.41 H new ATOM 927 N TYR A 59 9.647 6.230 2.138 1.00 7.97 N ATOM 928 CA TYR A 59 9.145 5.865 3.451 1.00 8.45 C ATOM 929 C TYR A 59 9.918 4.797 4.181 1.00 10.98 C ATOM 930 O TYR A 59 9.547 4.391 5.289 1.00 12.95 O ATOM 931 CB TYR A 59 7.754 5.229 3.166 1.00 7.94 C ATOM 932 CG TYR A 59 6.809 6.313 2.730 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.511 7.378 3.578 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.172 6.290 1.461 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.542 8.344 3.250 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.260 7.319 1.082 1.00 6.52 C ATOM 937 CZ TYR A 59 4.996 8.338 1.974 1.00 6.76 C ATOM 938 OH TYR A 59 4.102 9.361 1.680 1.00 7.63 O ATOM 0 H TYR A 59 9.351 5.607 1.387 1.00 7.97 H new ATOM 0 HA TYR A 59 9.182 6.759 4.073 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.838 4.467 2.391 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.375 4.734 4.060 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.040 7.465 4.516 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.381 5.483 0.774 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.229 9.077 3.978 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.784 7.301 0.113 1.00 6.52 H new ATOM 0 HH TYR A 59 4.356 9.784 0.833 1.00 7.63 H new ATOM 948 N ASN A 60 11.078 4.414 3.563 1.00 12.38 N ATOM 949 CA ASN A 60 12.035 3.479 4.206 1.00 13.94 C ATOM 950 C ASN A 60 11.475 2.087 4.367 1.00 14.16 C ATOM 951 O ASN A 60 11.899 1.314 5.225 1.00 14.26 O ATOM 952 CB ASN A 60 12.646 3.993 5.502 1.00 19.23 C ATOM 953 CG ASN A 60 13.374 5.317 5.347 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.019 6.315 5.981 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.418 5.472 4.487 1.00 24.09 N ATOM 0 H ASN A 60 11.362 4.736 2.638 1.00 12.38 H new ATOM 0 HA ASN A 60 12.862 3.418 3.499 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.857 4.106 6.246 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.342 3.248 5.886 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.868 6.382 4.390 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.750 4.678 3.939 1.00 24.09 H new ATOM 962 N ILE A 61 10.585 1.691 3.436 1.00 11.08 N ATOM 963 CA ILE A 61 9.997 0.372 3.194 1.00 11.78 C ATOM 964 C ILE A 61 11.144 -0.537 2.698 1.00 13.74 C ATOM 965 O ILE A 61 11.990 -0.135 1.880 1.00 14.60 O ATOM 966 CB ILE A 61 8.833 0.463 2.303 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.757 1.277 3.076 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.334 -0.981 1.983 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.647 1.748 2.127 1.00 11.42 C ATOM 0 H ILE A 61 10.225 2.369 2.764 1.00 11.08 H new ATOM 0 HA ILE A 61 9.580 -0.072 4.098 1.00 11.78 H new ATOM 0 HB ILE A 61 9.064 0.951 1.356 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.329 0.663 3.868 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.221 2.138 3.556 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.469 -0.929 1.322 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.131 -1.542 1.495 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.053 -1.482 2.909 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.905 2.315 2.688 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.076 2.381 1.351 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.170 0.883 1.667 1.00 11.42 H new ATOM 981 N GLN A 62 11.170 -1.759 3.272 1.00 13.97 N ATOM 982 CA GLN A 62 12.196 -2.688 2.895 1.00 15.52 C ATOM 983 C GLN A 62 11.606 -4.048 2.723 1.00 13.94 C ATOM 984 O GLN A 62 10.393 -4.219 3.008 1.00 12.15 O ATOM 985 CB GLN A 62 13.331 -2.702 3.881 1.00 19.53 C ATOM 986 CG GLN A 62 12.945 -2.962 5.356 1.00 26.38 C ATOM 987 CD GLN A 62 14.200 -3.045 6.160 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.709 -1.992 6.567 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.740 -4.226 6.473 1.00 32.71 N ATOM 0 H GLN A 62 10.507 -2.095 3.971 1.00 13.97 H new ATOM 0 HA GLN A 62 12.617 -2.365 1.943 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.044 -3.466 3.573 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.847 -1.743 3.825 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.307 -2.160 5.729 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.376 -3.888 5.442 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.314 -5.088 6.133 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.579 -4.266 7.052 1.00 32.71 H new ATOM 998 N LYS A 63 12.400 -4.976 2.157 1.00 11.73 N ATOM 999 CA LYS A 63 12.118 -6.391 2.050 1.00 11.97 C ATOM 1000 C LYS A 63 11.772 -7.019 3.373 1.00 10.41 C ATOM 1001 O LYS A 63 12.414 -6.814 4.377 1.00 9.59 O ATOM 1002 CB LYS A 63 13.319 -7.090 1.401 1.00 13.73 C ATOM 1003 CG LYS A 63 14.697 -6.962 2.143 1.00 16.98 C ATOM 1004 CD LYS A 63 15.875 -7.524 1.303 1.00 20.19 C ATOM 1005 CE LYS A 63 15.812 -9.037 1.081 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.069 -9.533 0.488 1.00 25.97 N ATOM 0 H LYS A 63 13.300 -4.730 1.745 1.00 11.73 H new ATOM 0 HA LYS A 63 11.234 -6.515 1.424 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.083 -8.150 1.302 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.438 -6.695 0.392 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.886 -5.914 2.374 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.646 -7.493 3.093 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.888 -7.025 0.334 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.813 -7.278 1.801 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.629 -9.541 2.030 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.975 -9.278 0.425 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.004 -10.561 0.346 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.229 -9.067 -0.428 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.862 -9.321 1.127 1.00 25.97 H new ATOM 1020 N GLU A 64 10.687 -7.762 3.355 1.00 10.04 N ATOM 1021 CA GLU A 64 9.955 -8.255 4.534 1.00 10.94 C ATOM 1022 C GLU A 64 9.449 -7.199 5.497 1.00 9.74 C ATOM 1023 O GLU A 64 9.439 -7.419 6.708 1.00 9.42 O ATOM 1024 CB GLU A 64 10.691 -9.449 5.307 1.00 18.31 C ATOM 1025 CG GLU A 64 10.626 -10.781 4.517 1.00 24.16 C ATOM 1026 CD GLU A 64 11.130 -12.018 5.268 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.345 -12.058 5.618 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.322 -12.995 5.457 1.00 32.61 O ATOM 0 H GLU A 64 10.258 -8.062 2.480 1.00 10.04 H new ATOM 0 HA GLU A 64 9.056 -8.667 4.076 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.733 -9.181 5.480 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.231 -9.585 6.286 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.593 -10.955 4.217 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.209 -10.670 3.603 1.00 24.16 H new ATOM 1035 N SER A 65 8.931 -6.094 5.024 1.00 6.85 N ATOM 1036 CA SER A 65 8.101 -5.217 5.848 1.00 6.90 C ATOM 1037 C SER A 65 6.676 -5.658 5.769 1.00 4.72 C ATOM 1038 O SER A 65 6.358 -6.323 4.780 1.00 3.91 O ATOM 1039 CB SER A 65 8.101 -3.768 5.426 1.00 7.28 C ATOM 1040 OG SER A 65 9.442 -3.309 5.393 1.00 10.56 O ATOM 0 H SER A 65 9.064 -5.769 4.067 1.00 6.85 H new ATOM 0 HA SER A 65 8.531 -5.289 6.847 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.639 -3.659 4.445 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.513 -3.171 6.123 1.00 7.28 H new ATOM 0 HG SER A 65 9.908 -3.715 4.632 1.00 10.56 H new ATOM 1046 N THR A 66 5.787 -5.286 6.728 1.00 4.48 N ATOM 1047 CA THR A 66 4.328 -5.587 6.710 1.00 3.80 C ATOM 1048 C THR A 66 3.691 -4.221 6.747 1.00 4.60 C ATOM 1049 O THR A 66 3.901 -3.477 7.738 1.00 5.33 O ATOM 1050 CB THR A 66 3.774 -6.507 7.776 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.456 -7.786 7.771 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.254 -6.828 7.666 1.00 3.40 C ATOM 0 H THR A 66 6.070 -4.757 7.553 1.00 4.48 H new ATOM 0 HA THR A 66 4.101 -6.183 5.826 1.00 3.80 H new ATOM 0 HB THR A 66 3.938 -5.941 8.693 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.079 -8.360 8.470 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.963 -7.494 8.478 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.681 -5.903 7.733 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.052 -7.312 6.710 1.00 3.40 H new ATOM 1060 N LEU A 67 2.953 -3.889 5.700 1.00 4.17 N ATOM 1061 CA LEU A 67 2.249 -2.610 5.478 1.00 3.85 C ATOM 1062 C LEU A 67 0.855 -2.865 5.995 1.00 3.80 C ATOM 1063 O LEU A 67 0.472 -3.989 6.294 1.00 5.54 O ATOM 1064 CB LEU A 67 2.238 -2.258 3.934 1.00 7.18 C ATOM 1065 CG LEU A 67 3.556 -1.640 3.423 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.825 -2.531 3.477 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.467 -1.083 1.984 1.00 11.66 C ATOM 0 H LEU A 67 2.813 -4.538 4.926 1.00 4.17 H new ATOM 0 HA LEU A 67 2.721 -1.765 5.979 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.030 -3.165 3.366 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.422 -1.563 3.736 1.00 7.18 H new ATOM 0 HG LEU A 67 3.678 -0.843 4.156 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.678 -1.974 3.089 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.021 -2.822 4.509 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.669 -3.424 2.872 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.431 -0.665 1.695 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.200 -1.887 1.298 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.707 -0.303 1.942 1.00 11.66 H new ATOM 1079 N HIS A 68 0.112 -1.768 6.207 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.261 -1.792 6.635 1.00 4.17 C ATOM 1081 C HIS A 68 -2.142 -1.148 5.631 1.00 5.32 C ATOM 1082 O HIS A 68 -1.831 -0.105 5.105 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.301 -0.946 7.923 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.410 -1.462 9.023 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.004 -1.327 9.098 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.753 -2.109 10.211 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.438 -1.770 10.273 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.420 -2.184 11.042 1.00 16.30 N ATOM 0 H HIS A 68 0.476 -0.824 6.077 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.604 -2.817 6.778 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.010 0.077 7.683 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.327 -0.908 8.289 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.732 -2.489 10.464 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.476 -1.794 10.570 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.467 -2.489 12.014 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.271 -1.695 5.258 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.194 -1.047 4.402 1.00 3.97 C ATOM 1098 C LEU A 69 -5.518 -0.849 5.019 1.00 5.07 C ATOM 1099 O LEU A 69 -5.995 -1.735 5.749 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.323 -1.985 3.117 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.507 -1.658 2.154 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.518 -0.226 1.555 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.561 -2.760 1.081 1.00 9.96 C ATOM 0 H LEU A 69 -3.568 -2.624 5.555 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.835 -0.046 4.162 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.393 -1.925 2.552 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.427 -3.017 3.453 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.421 -1.654 2.748 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.383 -0.111 0.902 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.572 0.505 2.361 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.606 -0.065 0.980 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.381 -2.557 0.392 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.621 -2.778 0.530 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.720 -3.726 1.560 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.201 0.286 4.806 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.517 0.620 5.292 1.00 6.26 C ATOM 1117 C VAL A 70 -8.351 1.247 4.179 1.00 9.22 C ATOM 1118 O VAL A 70 -7.791 1.626 3.168 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.569 1.512 6.544 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.882 0.800 7.650 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.918 2.813 6.094 1.00 8.54 C ATOM 0 H VAL A 70 -5.804 1.040 4.246 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.935 -0.335 5.610 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.562 1.733 6.935 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.907 1.415 8.550 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.388 -0.146 7.843 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.846 0.607 7.371 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.907 3.520 6.923 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.896 2.616 5.772 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.485 3.235 5.264 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.661 1.317 4.262 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.582 1.783 3.276 1.00 16.06 C ATOM 1133 C LEU A 71 -10.803 3.269 3.370 1.00 18.09 C ATOM 1134 O LEU A 71 -10.571 3.897 4.380 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.902 0.981 3.256 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.759 -0.519 3.170 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.085 -1.140 3.312 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.059 -1.009 1.854 1.00 19.57 C ATOM 0 H LEU A 71 -10.144 1.017 5.109 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.116 1.598 2.308 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.465 1.222 4.158 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.498 1.319 2.408 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.105 -0.828 3.985 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.988 -2.224 3.251 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.513 -0.868 4.277 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.739 -0.789 2.514 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.991 -2.097 1.862 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.642 -0.688 0.991 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.057 -0.583 1.794 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.334 3.870 2.303 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.716 5.284 2.308 1.00 25.83 C ATOM 1152 C ARG A 72 -13.032 5.485 1.610 1.00 27.74 C ATOM 1153 O ARG A 72 -13.362 4.853 0.617 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.655 6.117 1.599 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.037 7.549 1.118 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.967 8.214 0.265 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.492 9.567 -0.090 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.062 10.245 -1.116 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.332 9.698 -2.120 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.307 11.539 -1.230 1.00 35.02 N ATOM 0 H ARG A 72 -11.510 3.395 1.418 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.807 5.601 3.347 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.801 6.209 2.271 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.317 5.554 0.729 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.963 7.495 0.546 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.235 8.174 1.989 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.028 8.293 0.812 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.765 7.628 -0.632 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.219 9.978 0.496 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.093 8.707 -2.095 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.022 10.278 -2.900 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.841 12.023 -0.508 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.962 12.054 -2.040 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.848 6.425 2.121 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.054 6.926 1.564 1.00 30.76 C ATOM 1176 C LEU A 73 -14.849 8.445 1.288 1.00 32.18 C ATOM 1177 O LEU A 73 -13.834 8.958 1.617 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.297 6.627 2.384 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.774 5.138 2.595 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.928 5.167 3.649 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.206 4.411 1.242 1.00 29.11 C ATOM 0 H LEU A 73 -13.634 6.873 3.012 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.255 6.400 0.631 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.143 7.059 3.373 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.124 7.169 1.925 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.939 4.539 2.958 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.287 4.153 3.824 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.556 5.586 4.584 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.747 5.782 3.275 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.522 3.391 1.462 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.031 4.956 0.784 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.360 4.388 0.555 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.766 9.214 0.714 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.436 10.625 0.427 1.00 35.33 C ATOM 1195 C ARG A 74 -15.459 11.509 1.658 1.00 36.22 C ATOM 1196 O ARG A 74 -14.726 12.495 1.772 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.425 11.203 -0.634 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.323 10.705 -2.074 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.106 11.099 -2.867 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.019 10.130 -2.496 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.020 9.757 -3.335 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.614 10.596 -4.251 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.499 8.568 -3.225 1.00 41.93 N ATOM 0 H ARG A 74 -16.703 8.915 0.445 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.415 10.627 0.044 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.438 11.004 -0.286 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.300 12.286 -0.648 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.374 9.616 -2.057 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.203 11.056 -2.613 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.311 11.060 -3.937 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.808 12.122 -2.637 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.033 9.729 -1.558 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.047 11.516 -4.328 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.864 10.331 -4.889 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.842 7.925 -2.512 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.748 8.280 -3.852 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.326 11.114 2.650 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.545 11.997 3.734 1.00 36.07 C ATOM 1219 C GLY A 75 -15.439 12.002 4.782 1.00 36.16 C ATOM 1220 O GLY A 75 -15.567 12.749 5.763 1.00 36.26 O ATOM 0 H GLY A 75 -16.835 10.231 2.680 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.662 13.008 3.344 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.485 11.731 4.218 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.363 11.258 4.615 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.365 11.160 5.630 1.00 36.19 C ATOM 1226 C GLY A 76 -12.089 10.628 4.976 1.00 36.20 C ATOM 1227 O GLY A 76 -11.049 11.327 4.991 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.076 9.542 4.446 1.00 0.00 O ATOM 0 H GLY A 76 -14.168 10.714 3.775 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.185 12.134 6.084 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.694 10.493 6.427 1.00 36.19 H new TER 1232 GLY A 76