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 7 THR OG1 : rot 124:sc= 0.585 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.634 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 170:sc= 0.646 (180deg=-0.242) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.517 USER MOD Single : A 1 MET CE :methyl -145:sc= -0.0113 (180deg=-1.49!) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.3 (180deg=1.07) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 11 LYS NZ :NH3+ -135:sc= 1.19 (180deg=-1.02!) USER MOD Single : A 14 THR OG1 : rot -86:sc= 0.176 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00211 X(o=-0.0021,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= 1.33 (180deg=1.19) USER MOD Single : A 29 LYS NZ :NH3+ 145:sc= 1.22 (180deg=0.363) USER MOD Single : A 31 GLN : amide:sc= -1.01 K(o=-1,f=-2.1) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 1.2 (180deg=1.08) USER MOD Single : A 40 GLN : amide:sc= -0.336 K(o=-0.34,f=-2.8!) USER MOD Single : A 41 GLN : amide:sc= 0.879 K(o=0.88,f=-1.9!) 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 -58:sc= 0.452 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.733 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=-0.0078) USER MOD Single : A 63 LYS NZ :NH3+ -143:sc= 1.15 (180deg=-0.967) USER MOD Single : A 65 SER OG : rot 84:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.535 -4.222 -3.833 1.00 0.78 N ATOM 2 CA MET A 1 13.268 -4.834 -2.511 1.00 0.70 C ATOM 3 C MET A 1 11.849 -5.276 -2.412 1.00 0.62 C ATOM 4 O MET A 1 10.989 -5.038 -3.259 1.00 0.68 O ATOM 5 CB MET A 1 13.641 -3.788 -1.446 1.00 0.75 C ATOM 6 CG MET A 1 12.628 -2.642 -1.412 1.00 0.79 C ATOM 7 SD MET A 1 13.165 -1.461 -0.139 1.00 1.10 S ATOM 8 CE MET A 1 11.553 -0.675 0.148 1.00 0.84 C ATOM 0 H1 MET A 1 14.292 -3.515 -3.742 1.00 0.78 H new ATOM 0 H2 MET A 1 13.830 -4.960 -4.504 1.00 0.78 H new ATOM 0 H3 MET A 1 12.671 -3.761 -4.183 1.00 0.78 H new ATOM 0 HA MET A 1 13.866 -5.733 -2.360 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.687 -4.264 -0.467 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.635 -3.392 -1.655 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.570 -2.154 -2.385 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.631 -3.020 -1.186 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.698 0.384 0.364 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.932 -0.783 -0.741 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.060 -1.154 0.994 1.00 0.84 H new ATOM 20 N GLN A 2 11.494 -6.019 -1.348 1.00 0.59 N ATOM 21 CA GLN A 2 10.235 -6.670 -1.164 1.00 0.56 C ATOM 22 C GLN A 2 9.379 -6.118 -0.077 1.00 0.50 C ATOM 23 O GLN A 2 9.859 -5.997 1.050 1.00 0.60 O ATOM 24 CB GLN A 2 10.568 -8.120 -0.773 1.00 0.71 C ATOM 25 CG GLN A 2 9.413 -9.046 -0.385 1.00 1.15 C ATOM 26 CD GLN A 2 9.888 -10.481 -0.208 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.058 -10.946 0.918 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.125 -11.202 -1.337 1.00 1.72 N ATOM 0 H GLN A 2 12.130 -6.174 -0.565 1.00 0.59 H new ATOM 0 HA GLN A 2 9.670 -6.544 -2.088 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.096 -8.578 -1.610 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.265 -8.088 0.064 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.958 -8.695 0.541 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.641 -9.009 -1.153 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.972 -10.780 -2.253 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.456 -12.164 -1.267 1.00 1.72 H new ATOM 37 N ILE A 3 8.080 -5.878 -0.332 1.00 0.44 N ATOM 38 CA ILE A 3 7.204 -5.426 0.702 1.00 0.42 C ATOM 39 C ILE A 3 5.957 -6.227 0.549 1.00 0.40 C ATOM 40 O ILE A 3 5.718 -6.941 -0.424 1.00 0.50 O ATOM 41 CB ILE A 3 6.805 -3.984 0.584 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.354 -3.553 -0.822 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.995 -3.090 0.973 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.536 -2.272 -0.980 1.00 0.72 C ATOM 0 H ILE A 3 7.640 -5.996 -1.245 1.00 0.44 H new ATOM 0 HA ILE A 3 7.720 -5.539 1.656 1.00 0.42 H new ATOM 0 HB ILE A 3 5.951 -3.870 1.251 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.248 -3.450 -1.437 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.770 -4.370 -1.245 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.706 -2.042 0.888 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.289 -3.303 2.001 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.834 -3.291 0.307 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.303 -2.117 -2.033 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.610 -2.359 -0.412 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.111 -1.425 -0.607 1.00 0.72 H new ATOM 56 N PHE A 4 5.160 -6.238 1.632 1.00 0.37 N ATOM 57 CA PHE A 4 3.924 -6.951 1.720 1.00 0.38 C ATOM 58 C PHE A 4 2.806 -5.997 1.965 1.00 0.39 C ATOM 59 O PHE A 4 2.946 -4.916 2.534 1.00 0.60 O ATOM 60 CB PHE A 4 3.857 -8.038 2.806 1.00 0.45 C ATOM 61 CG PHE A 4 5.157 -8.755 2.935 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.497 -9.614 1.917 1.00 1.30 C ATOM 63 CD2 PHE A 4 5.904 -8.813 4.088 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.555 -10.483 2.044 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.025 -9.601 4.211 1.00 1.23 C ATOM 66 CZ PHE A 4 7.346 -10.437 3.167 1.00 0.85 C ATOM 0 H PHE A 4 5.388 -5.727 2.485 1.00 0.37 H new ATOM 0 HA PHE A 4 3.840 -7.463 0.761 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.593 -7.585 3.761 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.069 -8.750 2.562 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.923 -9.606 1.002 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.598 -8.214 4.933 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.764 -11.200 1.264 1.00 1.40 H new ATOM 0 HE2 PHE A 4 7.635 -9.564 5.101 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.225 -11.061 3.230 1.00 0.85 H new ATOM 76 N VAL A 5 1.642 -6.341 1.387 1.00 0.35 N ATOM 77 CA VAL A 5 0.447 -5.581 1.585 1.00 0.35 C ATOM 78 C VAL A 5 -0.639 -6.382 2.216 1.00 0.35 C ATOM 79 O VAL A 5 -0.963 -7.440 1.682 1.00 0.46 O ATOM 80 CB VAL A 5 -0.011 -4.816 0.378 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.261 -4.041 0.825 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.129 -3.928 -0.149 1.00 0.56 C ATOM 0 H VAL A 5 1.528 -7.151 0.778 1.00 0.35 H new ATOM 0 HA VAL A 5 0.721 -4.808 2.303 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.272 -5.456 -0.465 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.647 -3.459 -0.012 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.024 -4.743 1.161 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.000 -3.370 1.643 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.786 -3.377 -1.025 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.431 -3.224 0.627 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.979 -4.552 -0.423 1.00 0.56 H new ATOM 92 N LYS A 6 -1.180 -5.932 3.363 1.00 0.36 N ATOM 93 CA LYS A 6 -2.256 -6.659 3.963 1.00 0.39 C ATOM 94 C LYS A 6 -3.571 -6.112 3.522 1.00 0.46 C ATOM 95 O LYS A 6 -3.971 -5.020 3.920 1.00 0.53 O ATOM 96 CB LYS A 6 -2.202 -6.770 5.495 1.00 0.54 C ATOM 97 CG LYS A 6 -1.656 -8.109 5.997 1.00 1.22 C ATOM 98 CD LYS A 6 -1.683 -8.092 7.526 1.00 1.37 C ATOM 99 CE LYS A 6 -1.894 -9.513 8.054 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.028 -10.528 7.412 1.00 2.09 N ATOM 0 H LYS A 6 -0.885 -5.093 3.862 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.135 -7.681 3.605 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.581 -5.965 5.887 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.205 -6.623 5.896 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.259 -8.933 5.615 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.639 -8.264 5.636 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.748 -7.686 7.911 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.483 -7.440 7.878 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.711 -9.521 9.129 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.937 -9.794 7.906 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.103 -11.426 7.931 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.331 -10.671 6.428 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.041 -10.201 7.426 1.00 2.09 H new ATOM 114 N THR A 7 -4.361 -6.860 2.731 1.00 0.58 N ATOM 115 CA THR A 7 -5.666 -6.474 2.295 1.00 0.78 C ATOM 116 C THR A 7 -6.708 -6.445 3.359 1.00 0.94 C ATOM 117 O THR A 7 -6.585 -7.005 4.448 1.00 0.99 O ATOM 118 CB THR A 7 -6.042 -7.342 1.131 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.330 -8.660 1.577 1.00 0.90 O ATOM 120 CG2 THR A 7 -4.918 -7.519 0.096 1.00 0.92 C ATOM 0 H THR A 7 -4.077 -7.775 2.380 1.00 0.58 H new ATOM 0 HA THR A 7 -5.619 -5.429 1.988 1.00 0.78 H new ATOM 0 HB THR A 7 -6.893 -6.835 0.675 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.233 -8.912 1.291 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.267 -8.159 -0.714 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.637 -6.546 -0.306 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.052 -7.978 0.574 1.00 0.92 H new ATOM 128 N LEU A 8 -7.892 -5.883 3.055 1.00 1.17 N ATOM 129 CA LEU A 8 -9.037 -5.774 3.906 1.00 1.39 C ATOM 130 C LEU A 8 -9.726 -7.079 4.114 1.00 1.44 C ATOM 131 O LEU A 8 -10.331 -7.381 5.141 1.00 1.60 O ATOM 132 CB LEU A 8 -10.001 -4.704 3.365 1.00 1.66 C ATOM 133 CG LEU A 8 -11.293 -4.622 4.194 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.986 -4.326 5.672 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.158 -3.517 3.564 1.00 2.43 C ATOM 0 H LEU A 8 -8.061 -5.471 2.137 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.685 -5.462 4.889 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.505 -3.733 3.369 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.249 -4.930 2.328 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.823 -5.574 4.181 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.919 -4.274 6.234 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.361 -5.120 6.080 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.461 -3.374 5.751 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.090 -3.422 4.121 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.618 -2.570 3.595 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.380 -3.774 2.528 1.00 2.43 H new ATOM 147 N THR A 9 -9.543 -7.961 3.114 1.00 1.41 N ATOM 148 CA THR A 9 -10.018 -9.306 3.029 1.00 1.51 C ATOM 149 C THR A 9 -9.294 -10.289 3.883 1.00 1.37 C ATOM 150 O THR A 9 -9.858 -11.357 4.121 1.00 1.62 O ATOM 151 CB THR A 9 -10.127 -9.919 1.664 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.918 -9.792 0.929 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.204 -9.212 0.825 1.00 2.08 C ATOM 0 H THR A 9 -9.009 -7.703 2.284 1.00 1.41 H new ATOM 0 HA THR A 9 -11.027 -9.134 3.404 1.00 1.51 H new ATOM 0 HB THR A 9 -10.371 -10.968 1.832 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.027 -10.204 0.047 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.262 -9.677 -0.159 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.169 -9.299 1.324 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.946 -8.159 0.715 1.00 2.08 H new ATOM 161 N GLY A 10 -8.051 -9.928 4.246 1.00 1.18 N ATOM 162 CA GLY A 10 -7.113 -10.577 5.109 1.00 1.22 C ATOM 163 C GLY A 10 -6.223 -11.505 4.357 1.00 0.99 C ATOM 164 O GLY A 10 -6.026 -12.670 4.704 1.00 1.31 O ATOM 0 H GLY A 10 -7.654 -9.062 3.882 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.509 -9.827 5.619 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.650 -11.131 5.879 1.00 1.22 H new ATOM 168 N LYS A 11 -5.597 -10.968 3.295 1.00 0.73 N ATOM 169 CA LYS A 11 -4.724 -11.685 2.418 1.00 0.60 C ATOM 170 C LYS A 11 -3.420 -10.991 2.625 1.00 0.51 C ATOM 171 O LYS A 11 -3.450 -9.761 2.632 1.00 0.63 O ATOM 172 CB LYS A 11 -5.223 -11.517 0.973 1.00 0.75 C ATOM 173 CG LYS A 11 -4.460 -12.369 -0.043 1.00 0.87 C ATOM 174 CD LYS A 11 -5.117 -12.465 -1.421 1.00 1.04 C ATOM 175 CE LYS A 11 -4.423 -13.261 -2.528 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.108 -12.971 -3.807 1.00 1.40 N ATOM 0 H LYS A 11 -5.705 -9.987 3.035 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.664 -12.757 2.605 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.281 -11.777 0.931 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.141 -10.468 0.689 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.458 -11.957 -0.162 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.346 -13.375 0.360 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.109 -12.894 -1.282 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.258 -11.448 -1.788 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.370 -12.986 -2.590 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.462 -14.328 -2.310 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.264 -13.858 -4.326 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.024 -12.517 -3.615 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.519 -12.333 -4.380 1.00 1.40 H new ATOM 190 N THR A 12 -2.234 -11.621 2.680 1.00 0.49 N ATOM 191 CA THR A 12 -1.017 -10.873 2.616 1.00 0.48 C ATOM 192 C THR A 12 -0.533 -11.206 1.247 1.00 0.52 C ATOM 193 O THR A 12 -0.255 -12.348 0.881 1.00 0.72 O ATOM 194 CB THR A 12 0.002 -11.379 3.593 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.564 -11.541 4.886 1.00 0.77 O ATOM 196 CG2 THR A 12 1.125 -10.339 3.734 1.00 0.78 C ATOM 0 H THR A 12 -2.117 -12.630 2.767 1.00 0.49 H new ATOM 0 HA THR A 12 -1.167 -9.815 2.833 1.00 0.48 H new ATOM 0 HB THR A 12 0.371 -12.335 3.221 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.121 -11.873 5.503 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.869 -10.701 4.443 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.596 -10.178 2.764 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.707 -9.399 4.095 1.00 0.78 H new ATOM 204 N ILE A 13 -0.409 -10.207 0.356 1.00 0.48 N ATOM 205 CA ILE A 13 0.157 -10.341 -0.950 1.00 0.55 C ATOM 206 C ILE A 13 1.580 -9.920 -0.806 1.00 0.51 C ATOM 207 O ILE A 13 1.904 -9.342 0.230 1.00 0.56 O ATOM 208 CB ILE A 13 -0.568 -9.565 -2.009 1.00 0.69 C ATOM 209 CG1 ILE A 13 -0.800 -8.093 -1.629 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.905 -10.292 -2.224 1.00 1.13 C ATOM 211 CD1 ILE A 13 -1.310 -7.161 -2.727 1.00 1.55 C ATOM 0 H ILE A 13 -0.720 -9.257 0.557 1.00 0.48 H new ATOM 0 HA ILE A 13 0.071 -11.370 -1.300 1.00 0.55 H new ATOM 0 HB ILE A 13 0.032 -9.528 -2.918 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -1.512 -8.065 -0.804 1.00 1.15 H new ATOM 0 HG13 ILE A 13 0.140 -7.689 -1.252 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -2.483 -9.772 -2.988 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -1.715 -11.316 -2.546 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.467 -10.304 -1.290 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -1.430 -6.155 -2.324 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -0.594 -7.140 -3.548 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.271 -7.522 -3.093 1.00 1.55 H new ATOM 223 N THR A 14 2.411 -10.207 -1.824 1.00 0.55 N ATOM 224 CA THR A 14 3.775 -9.781 -1.873 1.00 0.54 C ATOM 225 C THR A 14 3.961 -8.980 -3.116 1.00 0.55 C ATOM 226 O THR A 14 3.391 -9.387 -4.126 1.00 0.72 O ATOM 227 CB THR A 14 4.713 -10.949 -1.798 1.00 0.67 C ATOM 228 OG1 THR A 14 4.412 -11.690 -0.625 1.00 1.08 O ATOM 229 CG2 THR A 14 6.202 -10.565 -1.794 1.00 1.03 C ATOM 0 H THR A 14 2.125 -10.752 -2.638 1.00 0.55 H new ATOM 0 HA THR A 14 4.010 -9.160 -1.009 1.00 0.54 H new ATOM 0 HB THR A 14 4.561 -11.537 -2.703 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.898 -11.309 0.136 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.810 -11.468 -1.738 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.440 -10.023 -2.709 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.412 -9.932 -0.932 1.00 1.03 H new ATOM 237 N LEU A 15 4.741 -7.884 -3.123 1.00 0.50 N ATOM 238 CA LEU A 15 5.122 -7.085 -4.247 1.00 0.55 C ATOM 239 C LEU A 15 6.597 -6.879 -4.258 1.00 0.52 C ATOM 240 O LEU A 15 7.262 -7.071 -3.241 1.00 0.58 O ATOM 241 CB LEU A 15 4.568 -5.650 -4.256 1.00 0.69 C ATOM 242 CG LEU A 15 3.068 -5.656 -3.916 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.559 -4.255 -3.533 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.139 -6.232 -4.998 1.00 1.55 C ATOM 0 H LEU A 15 5.142 -7.525 -2.257 1.00 0.50 H new ATOM 0 HA LEU A 15 4.724 -7.646 -5.092 1.00 0.55 H new ATOM 0 HB2 LEU A 15 5.109 -5.039 -3.534 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.724 -5.199 -5.236 1.00 0.69 H new ATOM 0 HG LEU A 15 3.017 -6.336 -3.065 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.495 -4.305 -3.301 1.00 1.38 H new ATOM 0 HD12 LEU A 15 3.104 -3.896 -2.660 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.716 -3.570 -4.366 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.106 -6.187 -4.652 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.241 -5.649 -5.913 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.410 -7.269 -5.196 1.00 1.55 H new ATOM 256 N GLU A 16 7.183 -6.552 -5.424 1.00 0.59 N ATOM 257 CA GLU A 16 8.535 -6.089 -5.418 1.00 0.63 C ATOM 258 C GLU A 16 8.491 -4.652 -5.814 1.00 0.65 C ATOM 259 O GLU A 16 7.641 -4.269 -6.617 1.00 0.81 O ATOM 260 CB GLU A 16 9.434 -6.891 -6.373 1.00 0.76 C ATOM 261 CG GLU A 16 10.945 -6.648 -6.365 1.00 1.41 C ATOM 262 CD GLU A 16 11.666 -7.682 -7.217 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.160 -8.109 -8.289 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.795 -8.030 -6.776 1.00 1.95 O ATOM 0 H GLU A 16 6.739 -6.605 -6.341 1.00 0.59 H new ATOM 0 HA GLU A 16 8.970 -6.220 -4.427 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.272 -7.948 -6.164 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.079 -6.708 -7.387 1.00 0.76 H new ATOM 0 HG2 GLU A 16 11.158 -5.648 -6.742 1.00 1.41 H new ATOM 0 HG3 GLU A 16 11.319 -6.690 -5.342 1.00 1.41 H new ATOM 271 N VAL A 17 9.261 -3.802 -5.112 1.00 0.61 N ATOM 272 CA VAL A 17 9.390 -2.400 -5.359 1.00 0.63 C ATOM 273 C VAL A 17 10.792 -1.901 -5.297 1.00 0.65 C ATOM 274 O VAL A 17 11.695 -2.558 -4.782 1.00 0.76 O ATOM 275 CB VAL A 17 8.532 -1.606 -4.420 1.00 0.70 C ATOM 276 CG1 VAL A 17 7.061 -2.054 -4.489 1.00 0.96 C ATOM 277 CG2 VAL A 17 9.176 -1.749 -3.031 1.00 0.92 C ATOM 0 H VAL A 17 9.828 -4.114 -4.324 1.00 0.61 H new ATOM 0 HA VAL A 17 9.050 -2.258 -6.385 1.00 0.63 H new ATOM 0 HB VAL A 17 8.491 -0.550 -4.688 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.466 -1.458 -3.796 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.685 -1.914 -5.503 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.988 -3.107 -4.217 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.593 -1.189 -2.300 1.00 0.92 H new ATOM 0 HG22 VAL A 17 9.199 -2.801 -2.747 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.193 -1.358 -3.060 1.00 0.92 H new ATOM 287 N GLU A 18 11.039 -0.675 -5.791 1.00 0.68 N ATOM 288 CA GLU A 18 12.150 0.117 -5.362 1.00 0.74 C ATOM 289 C GLU A 18 11.677 1.204 -4.460 1.00 0.71 C ATOM 290 O GLU A 18 10.522 1.621 -4.545 1.00 0.74 O ATOM 291 CB GLU A 18 12.859 0.779 -6.556 1.00 0.88 C ATOM 292 CG GLU A 18 13.749 -0.165 -7.368 1.00 1.16 C ATOM 293 CD GLU A 18 14.927 -0.857 -6.695 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.678 -0.176 -5.949 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.092 -2.086 -6.912 1.00 2.35 O ATOM 0 H GLU A 18 10.459 -0.226 -6.499 1.00 0.68 H new ATOM 0 HA GLU A 18 12.844 -0.547 -4.847 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.106 1.207 -7.218 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.467 1.605 -6.189 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.107 -0.943 -7.781 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.143 0.403 -8.210 1.00 1.16 H new ATOM 302 N PRO A 19 12.409 1.813 -3.575 1.00 0.74 N ATOM 303 CA PRO A 19 11.825 2.724 -2.634 1.00 0.74 C ATOM 304 C PRO A 19 11.608 4.050 -3.279 1.00 0.70 C ATOM 305 O PRO A 19 11.073 4.936 -2.615 1.00 0.74 O ATOM 306 CB PRO A 19 12.909 2.811 -1.563 1.00 0.86 C ATOM 307 CG PRO A 19 14.207 2.681 -2.377 1.00 0.95 C ATOM 308 CD PRO A 19 13.820 1.549 -3.342 1.00 0.82 C ATOM 0 HA PRO A 19 10.855 2.413 -2.247 1.00 0.74 H new ATOM 0 HB2 PRO A 19 12.866 3.755 -1.020 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.813 2.014 -0.825 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.462 3.603 -2.900 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.063 2.420 -1.754 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.399 1.585 -4.265 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.983 0.565 -2.902 1.00 0.82 H new ATOM 316 N SER A 20 12.072 4.223 -4.530 1.00 0.70 N ATOM 317 CA SER A 20 11.794 5.358 -5.355 1.00 0.74 C ATOM 318 C SER A 20 10.418 5.255 -5.918 1.00 0.71 C ATOM 319 O SER A 20 9.943 6.273 -6.419 1.00 0.80 O ATOM 320 CB SER A 20 12.715 5.235 -6.582 1.00 0.89 C ATOM 321 OG SER A 20 14.078 5.273 -6.186 1.00 1.45 O ATOM 0 H SER A 20 12.671 3.537 -4.989 1.00 0.70 H new ATOM 0 HA SER A 20 11.921 6.272 -4.775 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.509 4.302 -7.107 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.510 6.046 -7.281 1.00 0.89 H new ATOM 0 HG SER A 20 14.651 5.192 -6.977 1.00 1.45 H new ATOM 327 N ASP A 21 9.769 4.077 -5.933 1.00 0.70 N ATOM 328 CA ASP A 21 8.402 3.977 -6.339 1.00 0.73 C ATOM 329 C ASP A 21 7.483 4.772 -5.477 1.00 0.64 C ATOM 330 O ASP A 21 7.688 4.846 -4.266 1.00 0.66 O ATOM 331 CB ASP A 21 7.856 2.539 -6.385 1.00 0.87 C ATOM 332 CG ASP A 21 8.522 1.767 -7.514 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.475 2.307 -8.651 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.061 0.637 -7.372 1.00 1.69 O ATOM 0 H ASP A 21 10.194 3.190 -5.663 1.00 0.70 H new ATOM 0 HA ASP A 21 8.421 4.379 -7.352 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.041 2.040 -5.434 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.776 2.555 -6.532 1.00 0.87 H new ATOM 339 N THR A 22 6.547 5.530 -6.076 1.00 0.63 N ATOM 340 CA THR A 22 5.555 6.292 -5.384 1.00 0.58 C ATOM 341 C THR A 22 4.546 5.374 -4.787 1.00 0.53 C ATOM 342 O THR A 22 4.351 4.229 -5.193 1.00 0.58 O ATOM 343 CB THR A 22 4.909 7.386 -6.180 1.00 0.63 C ATOM 344 OG1 THR A 22 4.184 6.918 -7.307 1.00 0.70 O ATOM 345 CG2 THR A 22 5.846 8.540 -6.577 1.00 0.75 C ATOM 0 H THR A 22 6.479 5.615 -7.090 1.00 0.63 H new ATOM 0 HA THR A 22 6.086 6.829 -4.598 1.00 0.58 H new ATOM 0 HB THR A 22 4.192 7.805 -5.474 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.788 7.679 -7.780 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.288 9.281 -7.149 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.251 9.005 -5.678 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.663 8.152 -7.185 1.00 0.75 H new ATOM 353 N ILE A 23 3.806 5.866 -3.777 1.00 0.51 N ATOM 354 CA ILE A 23 2.856 5.056 -3.080 1.00 0.48 C ATOM 355 C ILE A 23 1.686 4.731 -3.943 1.00 0.48 C ATOM 356 O ILE A 23 1.137 3.630 -3.992 1.00 0.51 O ATOM 357 CB ILE A 23 2.412 5.664 -1.783 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.570 5.750 -0.774 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.216 4.960 -1.120 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.859 4.432 -0.057 1.00 0.73 C ATOM 0 H ILE A 23 3.866 6.828 -3.442 1.00 0.51 H new ATOM 0 HA ILE A 23 3.370 4.127 -2.831 1.00 0.48 H new ATOM 0 HB ILE A 23 2.076 6.664 -2.058 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.471 6.075 -1.295 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.338 6.514 -0.032 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.965 5.468 -0.189 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.358 4.990 -1.792 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.476 3.923 -0.909 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.687 4.570 0.638 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.973 4.115 0.493 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.123 3.670 -0.790 1.00 0.73 H new ATOM 372 N GLU A 24 1.255 5.716 -4.751 1.00 0.50 N ATOM 373 CA GLU A 24 0.410 5.626 -5.902 1.00 0.53 C ATOM 374 C GLU A 24 0.782 4.571 -6.887 1.00 0.50 C ATOM 375 O GLU A 24 -0.071 3.832 -7.375 1.00 0.55 O ATOM 376 CB GLU A 24 0.463 6.945 -6.690 1.00 0.64 C ATOM 377 CG GLU A 24 -0.463 6.845 -7.904 1.00 0.95 C ATOM 378 CD GLU A 24 -0.730 8.237 -8.456 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.217 8.983 -8.824 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.943 8.485 -8.691 1.00 1.56 O ATOM 0 H GLU A 24 1.531 6.682 -4.575 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.570 5.387 -5.489 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.158 7.775 -6.053 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.484 7.149 -7.013 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.007 6.219 -8.671 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.402 6.369 -7.620 1.00 0.95 H new ATOM 387 N ASN A 25 2.080 4.404 -7.198 1.00 0.51 N ATOM 388 CA ASN A 25 2.572 3.410 -8.101 1.00 0.52 C ATOM 389 C ASN A 25 2.359 2.060 -7.507 1.00 0.47 C ATOM 390 O ASN A 25 2.036 1.083 -8.180 1.00 0.53 O ATOM 391 CB ASN A 25 4.021 3.738 -8.499 1.00 0.64 C ATOM 392 CG ASN A 25 4.967 2.696 -9.080 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.308 1.685 -8.468 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.416 2.940 -10.341 1.00 1.57 N ATOM 0 H ASN A 25 2.818 4.987 -6.803 1.00 0.51 H new ATOM 0 HA ASN A 25 2.018 3.407 -9.040 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.969 4.550 -9.224 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.506 4.137 -7.608 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.046 2.279 -10.795 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.122 3.784 -10.833 1.00 1.57 H new ATOM 401 N VAL A 26 2.430 1.921 -6.171 1.00 0.45 N ATOM 402 CA VAL A 26 2.120 0.684 -5.526 1.00 0.44 C ATOM 403 C VAL A 26 0.668 0.350 -5.542 1.00 0.40 C ATOM 404 O VAL A 26 0.297 -0.823 -5.507 1.00 0.44 O ATOM 405 CB VAL A 26 2.732 0.660 -4.156 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.744 -0.774 -3.601 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.163 1.219 -4.203 1.00 0.62 C ATOM 0 H VAL A 26 2.704 2.670 -5.535 1.00 0.45 H new ATOM 0 HA VAL A 26 2.570 -0.121 -6.106 1.00 0.44 H new ATOM 0 HB VAL A 26 2.131 1.286 -3.496 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.191 -0.776 -2.607 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.722 -1.149 -3.540 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.327 -1.415 -4.262 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.596 1.196 -3.203 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.769 0.611 -4.875 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.140 2.247 -4.565 1.00 0.62 H new ATOM 417 N LYS A 27 -0.218 1.361 -5.563 1.00 0.40 N ATOM 418 CA LYS A 27 -1.634 1.177 -5.646 1.00 0.41 C ATOM 419 C LYS A 27 -1.987 0.797 -7.041 1.00 0.38 C ATOM 420 O LYS A 27 -2.886 -0.011 -7.272 1.00 0.42 O ATOM 421 CB LYS A 27 -2.375 2.479 -5.296 1.00 0.51 C ATOM 422 CG LYS A 27 -2.191 3.081 -3.901 1.00 0.76 C ATOM 423 CD LYS A 27 -3.021 4.356 -3.747 1.00 0.82 C ATOM 424 CE LYS A 27 -3.073 4.804 -2.284 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.030 5.922 -2.140 1.00 1.11 N ATOM 0 H LYS A 27 0.061 2.341 -5.521 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.927 0.399 -4.941 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.076 3.234 -6.023 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.441 2.301 -5.441 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.488 2.355 -3.144 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.138 3.305 -3.732 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.592 5.149 -4.359 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.033 4.182 -4.114 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.374 3.971 -1.649 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.082 5.116 -1.953 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.766 6.501 -1.317 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.009 6.509 -2.998 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.989 5.543 -2.003 1.00 1.11 H new ATOM 439 N ALA A 28 -1.277 1.360 -8.036 1.00 0.39 N ATOM 440 CA ALA A 28 -1.319 1.007 -9.421 1.00 0.39 C ATOM 441 C ALA A 28 -1.043 -0.442 -9.631 1.00 0.36 C ATOM 442 O ALA A 28 -1.734 -1.175 -10.339 1.00 0.42 O ATOM 443 CB ALA A 28 -0.415 1.893 -10.293 1.00 0.51 C ATOM 0 H ALA A 28 -0.623 2.122 -7.856 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.340 1.197 -9.752 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.490 1.576 -11.333 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.732 2.932 -10.206 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.618 1.799 -9.959 1.00 0.51 H new ATOM 449 N LYS A 29 -0.007 -0.889 -8.900 1.00 0.39 N ATOM 450 CA LYS A 29 0.399 -2.256 -8.797 1.00 0.43 C ATOM 451 C LYS A 29 -0.613 -3.221 -8.286 1.00 0.44 C ATOM 452 O LYS A 29 -0.763 -4.298 -8.862 1.00 0.54 O ATOM 453 CB LYS A 29 1.734 -2.410 -8.048 1.00 0.54 C ATOM 454 CG LYS A 29 2.339 -3.811 -8.168 1.00 0.65 C ATOM 455 CD LYS A 29 3.823 -3.892 -7.806 1.00 1.08 C ATOM 456 CE LYS A 29 4.741 -3.477 -8.957 1.00 1.24 C ATOM 457 NZ LYS A 29 6.173 -3.240 -8.661 1.00 1.44 N ATOM 0 H LYS A 29 0.580 -0.261 -8.350 1.00 0.39 H new ATOM 0 HA LYS A 29 0.531 -2.542 -9.840 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.446 -1.680 -8.435 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.580 -2.178 -6.994 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.782 -4.490 -7.522 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.207 -4.164 -9.191 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.017 -3.253 -6.945 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.063 -4.912 -7.506 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.683 -4.249 -9.724 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.336 -2.564 -9.393 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.750 -3.547 -9.470 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.329 -2.226 -8.489 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.447 -3.780 -7.816 1.00 1.44 H new ATOM 471 N ILE A 30 -1.269 -2.900 -7.156 1.00 0.41 N ATOM 472 CA ILE A 30 -2.397 -3.568 -6.583 1.00 0.44 C ATOM 473 C ILE A 30 -3.635 -3.697 -7.402 1.00 0.45 C ATOM 474 O ILE A 30 -4.337 -4.706 -7.363 1.00 0.56 O ATOM 475 CB ILE A 30 -2.746 -3.271 -5.155 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.495 -3.354 -4.264 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.839 -4.118 -4.481 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.457 -2.150 -3.325 1.00 1.32 C ATOM 0 H ILE A 30 -0.982 -2.099 -6.593 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.929 -4.552 -6.586 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.165 -2.268 -5.237 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.507 -4.278 -3.687 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.597 -3.376 -4.881 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.977 -3.783 -3.453 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.775 -4.005 -5.028 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.541 -5.166 -4.484 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.570 -2.209 -2.694 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.424 -1.232 -3.912 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.349 -2.149 -2.699 1.00 1.32 H new ATOM 490 N GLN A 31 -3.921 -2.634 -8.175 1.00 0.41 N ATOM 491 CA GLN A 31 -5.005 -2.732 -9.102 1.00 0.48 C ATOM 492 C GLN A 31 -4.792 -3.756 -10.164 1.00 0.52 C ATOM 493 O GLN A 31 -5.748 -4.403 -10.585 1.00 0.66 O ATOM 494 CB GLN A 31 -5.242 -1.396 -9.826 1.00 0.52 C ATOM 495 CG GLN A 31 -6.468 -1.397 -10.741 1.00 0.70 C ATOM 496 CD GLN A 31 -6.820 -0.028 -11.306 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.974 0.863 -11.374 1.00 1.70 O ATOM 498 NE2 GLN A 31 -8.117 0.170 -11.663 1.00 1.43 N ATOM 0 H GLN A 31 -3.426 -1.742 -8.163 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.860 -3.018 -8.490 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.356 -0.606 -9.083 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.359 -1.153 -10.417 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.291 -2.085 -11.568 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.324 -1.780 -10.185 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.788 -0.595 -11.592 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -8.419 1.083 -12.002 1.00 1.43 H new ATOM 507 N ASP A 32 -3.553 -3.855 -10.680 1.00 0.50 N ATOM 508 CA ASP A 32 -3.096 -4.871 -11.576 1.00 0.60 C ATOM 509 C ASP A 32 -3.230 -6.218 -10.952 1.00 0.65 C ATOM 510 O ASP A 32 -3.988 -7.012 -11.506 1.00 0.81 O ATOM 511 CB ASP A 32 -1.663 -4.625 -12.076 1.00 0.67 C ATOM 512 CG ASP A 32 -1.203 -5.674 -13.079 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.917 -5.997 -14.066 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.022 -6.094 -12.952 1.00 1.51 O ATOM 0 H ASP A 32 -2.823 -3.179 -10.455 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.736 -4.831 -12.458 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.608 -3.639 -12.537 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.982 -4.618 -11.225 1.00 0.67 H new ATOM 519 N LYS A 33 -2.596 -6.491 -9.798 1.00 0.62 N ATOM 520 CA LYS A 33 -2.625 -7.738 -9.100 1.00 0.73 C ATOM 521 C LYS A 33 -3.982 -8.222 -8.717 1.00 0.69 C ATOM 522 O LYS A 33 -4.373 -9.324 -9.099 1.00 0.83 O ATOM 523 CB LYS A 33 -1.665 -7.737 -7.898 1.00 0.85 C ATOM 524 CG LYS A 33 -1.065 -9.093 -7.521 1.00 1.31 C ATOM 525 CD LYS A 33 0.381 -8.912 -7.057 1.00 1.71 C ATOM 526 CE LYS A 33 1.006 -10.294 -6.852 1.00 2.26 C ATOM 527 NZ LYS A 33 2.468 -10.302 -6.622 1.00 2.62 N ATOM 0 H LYS A 33 -2.025 -5.793 -9.322 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.272 -8.466 -9.830 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.849 -7.047 -8.110 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.198 -7.344 -7.032 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.655 -9.554 -6.729 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.100 -9.766 -8.377 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.948 -8.347 -7.797 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.412 -8.342 -6.129 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.519 -10.772 -6.002 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.790 -10.905 -7.728 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.829 -11.273 -6.714 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 2.933 -9.692 -7.324 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 2.671 -9.947 -5.666 1.00 2.62 H new ATOM 541 N GLU A 34 -4.710 -7.532 -7.820 1.00 0.63 N ATOM 542 CA GLU A 34 -5.898 -7.924 -7.129 1.00 0.67 C ATOM 543 C GLU A 34 -7.105 -7.226 -7.655 1.00 0.69 C ATOM 544 O GLU A 34 -8.236 -7.539 -7.286 1.00 0.95 O ATOM 545 CB GLU A 34 -5.878 -7.673 -5.612 1.00 0.73 C ATOM 546 CG GLU A 34 -4.844 -8.483 -4.827 1.00 0.83 C ATOM 547 CD GLU A 34 -5.180 -9.968 -4.811 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.299 -10.308 -4.345 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.290 -10.780 -5.181 1.00 1.37 O ATOM 0 H GLU A 34 -4.429 -6.589 -7.551 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.939 -8.999 -7.307 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.692 -6.613 -5.439 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.867 -7.893 -5.211 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.858 -8.339 -5.269 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.792 -8.111 -3.804 1.00 0.83 H new ATOM 556 N GLY A 35 -7.073 -6.289 -8.620 1.00 0.63 N ATOM 557 CA GLY A 35 -8.196 -5.676 -9.260 1.00 0.68 C ATOM 558 C GLY A 35 -9.029 -4.704 -8.497 1.00 0.76 C ATOM 559 O GLY A 35 -10.243 -4.897 -8.535 1.00 1.12 O ATOM 0 H GLY A 35 -6.188 -5.932 -8.981 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.827 -5.164 -10.149 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.855 -6.475 -9.602 1.00 0.68 H new ATOM 563 N ILE A 36 -8.485 -3.633 -7.891 1.00 0.70 N ATOM 564 CA ILE A 36 -9.164 -2.700 -7.046 1.00 0.76 C ATOM 565 C ILE A 36 -8.713 -1.391 -7.600 1.00 0.71 C ATOM 566 O ILE A 36 -7.497 -1.245 -7.709 1.00 0.73 O ATOM 567 CB ILE A 36 -8.828 -2.869 -5.594 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.223 -4.236 -5.011 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.481 -1.818 -4.682 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.577 -4.542 -3.661 1.00 1.16 C ATOM 0 H ILE A 36 -7.497 -3.404 -8.001 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.247 -2.822 -7.052 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.744 -2.758 -5.599 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.307 -4.274 -4.901 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.947 -5.016 -5.720 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.192 -2.004 -3.648 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.149 -0.823 -4.978 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.565 -1.881 -4.773 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.904 -5.523 -3.315 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.492 -4.538 -3.767 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.873 -3.784 -2.936 1.00 1.16 H new ATOM 582 N PRO A 37 -9.423 -0.332 -7.856 1.00 0.75 N ATOM 583 CA PRO A 37 -8.933 0.921 -8.352 1.00 0.79 C ATOM 584 C PRO A 37 -8.175 1.601 -7.264 1.00 0.75 C ATOM 585 O PRO A 37 -8.474 1.349 -6.097 1.00 0.75 O ATOM 586 CB PRO A 37 -10.162 1.702 -8.810 1.00 0.95 C ATOM 587 CG PRO A 37 -11.287 1.045 -7.994 1.00 1.02 C ATOM 588 CD PRO A 37 -10.872 -0.434 -7.927 1.00 0.85 C ATOM 0 HA PRO A 37 -8.244 0.819 -9.190 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.071 2.767 -8.595 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.328 1.607 -9.883 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.369 1.483 -6.999 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.256 1.168 -8.477 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.290 -0.937 -7.055 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.200 -0.991 -8.804 1.00 0.85 H new ATOM 596 N PRO A 38 -7.215 2.429 -7.548 1.00 0.81 N ATOM 597 CA PRO A 38 -6.430 3.074 -6.536 1.00 0.85 C ATOM 598 C PRO A 38 -7.250 4.025 -5.734 1.00 0.89 C ATOM 599 O PRO A 38 -6.823 4.378 -4.635 1.00 0.99 O ATOM 600 CB PRO A 38 -5.337 3.743 -7.367 1.00 1.01 C ATOM 601 CG PRO A 38 -5.934 4.072 -8.745 1.00 1.25 C ATOM 602 CD PRO A 38 -6.803 2.813 -8.890 1.00 0.98 C ATOM 0 HA PRO A 38 -6.022 2.406 -5.777 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.985 4.650 -6.876 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.477 3.082 -7.471 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.514 4.995 -8.751 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.180 4.164 -9.527 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.671 3.013 -9.518 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.242 2.009 -9.367 1.00 0.98 H new ATOM 610 N ASP A 39 -8.390 4.466 -6.296 1.00 0.96 N ATOM 611 CA ASP A 39 -9.426 5.315 -5.796 1.00 1.11 C ATOM 612 C ASP A 39 -9.973 4.808 -4.506 1.00 1.00 C ATOM 613 O ASP A 39 -10.160 5.499 -3.506 1.00 1.14 O ATOM 614 CB ASP A 39 -10.560 5.645 -6.780 1.00 1.39 C ATOM 615 CG ASP A 39 -9.942 6.202 -8.055 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.395 5.492 -8.939 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.117 7.447 -8.135 1.00 2.25 O ATOM 0 H ASP A 39 -8.612 4.178 -7.249 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.923 6.268 -5.632 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.143 4.751 -7.000 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.244 6.372 -6.341 1.00 1.39 H new ATOM 622 N GLN A 40 -10.316 3.507 -4.523 1.00 0.87 N ATOM 623 CA GLN A 40 -10.810 2.872 -3.341 1.00 0.84 C ATOM 624 C GLN A 40 -9.735 2.627 -2.340 1.00 0.67 C ATOM 625 O GLN A 40 -10.046 2.503 -1.156 1.00 0.80 O ATOM 626 CB GLN A 40 -11.564 1.589 -3.731 1.00 0.95 C ATOM 627 CG GLN A 40 -12.844 1.998 -4.461 1.00 1.32 C ATOM 628 CD GLN A 40 -13.532 0.676 -4.776 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.770 -0.125 -5.316 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.847 0.473 -4.499 1.00 2.02 N ATOM 0 H GLN A 40 -10.253 2.903 -5.342 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.510 3.545 -2.846 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.944 0.962 -4.371 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.802 1.002 -2.844 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.472 2.635 -3.838 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.623 2.558 -5.369 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -15.392 1.207 -4.046 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.289 -0.413 -4.744 1.00 2.02 H new ATOM 639 N GLN A 41 -8.498 2.311 -2.760 1.00 0.56 N ATOM 640 CA GLN A 41 -7.453 1.913 -1.868 1.00 0.51 C ATOM 641 C GLN A 41 -6.870 2.971 -0.997 1.00 0.49 C ATOM 642 O GLN A 41 -6.309 3.920 -1.542 1.00 0.65 O ATOM 643 CB GLN A 41 -6.277 1.424 -2.731 1.00 0.67 C ATOM 644 CG GLN A 41 -6.488 0.194 -3.616 1.00 0.69 C ATOM 645 CD GLN A 41 -5.282 -0.226 -4.444 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.180 -0.254 -3.898 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.353 -0.486 -5.777 1.00 0.61 N ATOM 0 H GLN A 41 -8.217 2.332 -3.740 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.919 1.178 -1.211 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.972 2.249 -3.375 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.440 1.214 -2.065 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.782 -0.643 -2.983 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.321 0.391 -4.291 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.255 -0.469 -6.253 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.504 -0.698 -6.301 1.00 0.61 H new ATOM 656 N ARG A 42 -6.834 2.872 0.345 1.00 0.47 N ATOM 657 CA ARG A 42 -6.057 3.722 1.193 1.00 0.55 C ATOM 658 C ARG A 42 -4.983 2.923 1.848 1.00 0.46 C ATOM 659 O ARG A 42 -5.232 1.920 2.516 1.00 0.52 O ATOM 660 CB ARG A 42 -7.030 4.320 2.222 1.00 0.73 C ATOM 661 CG ARG A 42 -6.262 5.096 3.293 1.00 1.04 C ATOM 662 CD ARG A 42 -7.184 5.708 4.349 1.00 1.28 C ATOM 663 NE ARG A 42 -7.842 6.865 3.679 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.917 7.475 4.257 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.558 7.091 5.400 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.449 8.605 3.708 1.00 2.78 N ATOM 0 H ARG A 42 -7.368 2.171 0.859 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.566 4.521 0.637 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.737 4.981 1.722 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.612 3.524 2.687 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.550 4.429 3.780 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.683 5.888 2.818 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.921 4.983 4.694 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.619 6.030 5.224 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.487 7.203 2.784 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.238 6.269 5.912 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.356 7.626 5.741 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.043 9.000 2.860 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.253 9.055 4.146 1.00 2.78 H new ATOM 680 N LEU A 43 -3.719 3.363 1.714 1.00 0.46 N ATOM 681 CA LEU A 43 -2.618 2.685 2.326 1.00 0.42 C ATOM 682 C LEU A 43 -2.205 3.303 3.618 1.00 0.43 C ATOM 683 O LEU A 43 -2.013 4.512 3.734 1.00 0.55 O ATOM 684 CB LEU A 43 -1.460 2.507 1.331 1.00 0.55 C ATOM 685 CG LEU A 43 -1.646 1.568 0.127 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.563 1.654 -0.963 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.865 0.103 0.541 1.00 1.12 C ATOM 0 H LEU A 43 -3.459 4.192 1.180 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.956 1.684 2.596 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.206 3.493 0.942 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.595 2.154 1.893 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.558 1.950 -0.332 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.794 0.950 -1.762 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.534 2.666 -1.368 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.407 1.407 -0.532 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.990 -0.512 -0.350 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.002 -0.248 1.106 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.759 0.030 1.161 1.00 1.12 H new ATOM 699 N ILE A 44 -1.983 2.582 4.731 1.00 0.42 N ATOM 700 CA ILE A 44 -1.588 2.884 6.072 1.00 0.46 C ATOM 701 C ILE A 44 -0.309 2.144 6.268 1.00 0.42 C ATOM 702 O ILE A 44 -0.087 1.064 5.723 1.00 0.53 O ATOM 703 CB ILE A 44 -2.735 2.453 6.937 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.702 3.641 7.072 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.234 1.984 8.315 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.974 3.218 7.804 1.00 1.27 C ATOM 0 H ILE A 44 -2.112 1.573 4.661 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.396 3.929 6.313 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.251 1.608 6.482 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.216 4.452 7.614 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.955 4.025 6.084 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.083 1.676 8.925 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.554 1.141 8.188 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.709 2.802 8.809 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.646 4.072 7.890 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.468 2.423 7.246 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.718 2.857 8.800 1.00 1.27 H new ATOM 718 N PHE A 45 0.581 2.754 7.071 1.00 0.42 N ATOM 719 CA PHE A 45 1.805 2.146 7.492 1.00 0.46 C ATOM 720 C PHE A 45 2.052 2.791 8.812 1.00 0.68 C ATOM 721 O PHE A 45 1.904 4.010 8.863 1.00 1.50 O ATOM 722 CB PHE A 45 2.947 2.080 6.463 1.00 0.56 C ATOM 723 CG PHE A 45 4.098 1.373 7.093 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.098 0.046 7.452 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.110 2.179 7.559 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.201 -0.521 8.043 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.217 1.649 8.181 1.00 1.33 C ATOM 728 CZ PHE A 45 6.223 0.302 8.455 1.00 1.02 C ATOM 0 H PHE A 45 0.446 3.696 7.438 1.00 0.42 H new ATOM 0 HA PHE A 45 1.736 1.063 7.594 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.621 1.553 5.566 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.240 3.084 6.154 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.221 -0.557 7.267 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.034 3.249 7.434 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.264 -1.590 8.181 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.057 2.274 8.446 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.050 -0.120 9.007 1.00 1.02 H new ATOM 738 N ALA A 46 2.299 1.943 9.826 1.00 0.81 N ATOM 739 CA ALA A 46 2.521 2.411 11.160 1.00 0.96 C ATOM 740 C ALA A 46 1.564 3.338 11.829 1.00 0.97 C ATOM 741 O ALA A 46 2.092 4.255 12.454 1.00 1.21 O ATOM 742 CB ALA A 46 4.021 2.748 11.183 1.00 1.20 C ATOM 0 H ALA A 46 2.345 0.929 9.722 1.00 0.81 H new ATOM 0 HA ALA A 46 2.250 1.631 11.871 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.296 3.119 12.171 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.599 1.851 10.958 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.234 3.513 10.436 1.00 1.20 H new ATOM 748 N GLY A 47 0.238 3.147 11.719 1.00 0.99 N ATOM 749 CA GLY A 47 -0.697 4.018 12.362 1.00 1.10 C ATOM 750 C GLY A 47 -1.140 5.206 11.579 1.00 1.03 C ATOM 751 O GLY A 47 -2.247 5.715 11.747 1.00 1.30 O ATOM 0 H GLY A 47 -0.188 2.389 11.185 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.579 3.436 12.629 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.253 4.369 13.294 1.00 1.10 H new ATOM 755 N LYS A 48 -0.273 5.740 10.700 1.00 0.98 N ATOM 756 CA LYS A 48 -0.437 6.842 9.802 1.00 1.05 C ATOM 757 C LYS A 48 -0.855 6.397 8.442 1.00 0.84 C ATOM 758 O LYS A 48 -0.328 5.414 7.922 1.00 0.81 O ATOM 759 CB LYS A 48 0.664 7.913 9.743 1.00 1.42 C ATOM 760 CG LYS A 48 1.956 7.219 9.311 1.00 1.61 C ATOM 761 CD LYS A 48 2.989 8.261 8.878 1.00 1.87 C ATOM 762 CE LYS A 48 4.278 7.648 8.327 1.00 2.22 C ATOM 763 NZ LYS A 48 5.171 7.384 9.477 1.00 2.55 N ATOM 0 H LYS A 48 0.663 5.344 10.611 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.249 7.391 10.279 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.397 8.700 9.037 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.790 8.387 10.716 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.351 6.623 10.134 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.753 6.533 8.489 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.548 8.905 8.117 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.233 8.896 9.730 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.064 6.725 7.788 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.754 8.327 7.620 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.060 6.965 9.137 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.375 8.277 9.970 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.706 6.724 10.133 1.00 2.55 H new ATOM 777 N GLN A 49 -1.639 7.239 7.747 1.00 0.84 N ATOM 778 CA GLN A 49 -1.921 7.033 6.360 1.00 0.80 C ATOM 779 C GLN A 49 -0.902 7.650 5.466 1.00 0.72 C ATOM 780 O GLN A 49 -0.154 8.592 5.725 1.00 0.83 O ATOM 781 CB GLN A 49 -3.313 7.602 6.037 1.00 1.03 C ATOM 782 CG GLN A 49 -3.650 9.073 6.296 1.00 1.67 C ATOM 783 CD GLN A 49 -5.027 9.393 5.734 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.180 10.065 4.715 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.154 8.953 6.357 1.00 2.48 N ATOM 0 H GLN A 49 -2.080 8.067 8.148 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.894 5.959 6.175 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.495 7.416 4.979 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.037 7.007 6.594 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.627 9.278 7.366 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -2.900 9.714 5.833 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.082 8.392 7.206 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.071 9.184 5.975 1.00 2.48 H new ATOM 794 N LEU A 50 -0.747 6.966 4.318 1.00 0.69 N ATOM 795 CA LEU A 50 0.250 7.332 3.359 1.00 0.66 C ATOM 796 C LEU A 50 -0.501 7.917 2.214 1.00 0.72 C ATOM 797 O LEU A 50 -1.579 7.443 1.857 1.00 0.90 O ATOM 798 CB LEU A 50 1.093 6.104 2.972 1.00 0.65 C ATOM 799 CG LEU A 50 1.808 5.297 4.069 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.378 4.033 3.403 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.788 6.058 4.976 1.00 0.74 C ATOM 0 H LEU A 50 -1.312 6.159 4.053 1.00 0.69 H new ATOM 0 HA LEU A 50 0.967 8.057 3.743 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.440 5.416 2.435 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.853 6.439 2.266 1.00 0.65 H new ATOM 0 HG LEU A 50 1.070 5.028 4.824 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.895 3.430 4.149 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.564 3.452 2.968 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.079 4.319 2.619 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.220 5.370 5.703 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.583 6.492 4.370 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.257 6.853 5.500 1.00 0.74 H new ATOM 813 N GLU A 51 0.040 9.057 1.750 1.00 0.70 N ATOM 814 CA GLU A 51 -0.429 9.825 0.640 1.00 0.76 C ATOM 815 C GLU A 51 0.150 9.404 -0.668 1.00 0.77 C ATOM 816 O GLU A 51 1.302 8.984 -0.753 1.00 1.23 O ATOM 817 CB GLU A 51 -0.284 11.343 0.834 1.00 0.88 C ATOM 818 CG GLU A 51 -0.700 11.792 2.236 1.00 1.35 C ATOM 819 CD GLU A 51 -0.809 13.301 2.403 1.00 1.46 C ATOM 820 OE1 GLU A 51 -1.765 13.959 1.913 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.026 13.861 3.216 1.00 1.89 O ATOM 0 H GLU A 51 0.865 9.471 2.183 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.496 9.604 0.606 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.751 11.633 0.655 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.893 11.861 0.093 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.662 11.341 2.479 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.023 11.410 2.957 1.00 1.35 H new ATOM 828 N ASP A 52 -0.606 9.668 -1.749 1.00 0.66 N ATOM 829 CA ASP A 52 -0.279 9.125 -3.032 1.00 0.65 C ATOM 830 C ASP A 52 1.014 9.546 -3.641 1.00 0.60 C ATOM 831 O ASP A 52 1.817 8.710 -4.055 1.00 0.62 O ATOM 832 CB ASP A 52 -1.373 9.517 -4.040 1.00 0.81 C ATOM 833 CG ASP A 52 -2.741 8.985 -3.637 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.998 7.754 -3.716 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.629 9.787 -3.241 1.00 1.56 O ATOM 0 H ASP A 52 -1.440 10.255 -1.736 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.195 8.056 -2.837 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.417 10.603 -4.122 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.111 9.133 -5.026 1.00 0.81 H new ATOM 840 N GLY A 53 1.230 10.865 -3.786 1.00 0.68 N ATOM 841 CA GLY A 53 2.462 11.442 -4.226 1.00 0.73 C ATOM 842 C GLY A 53 3.574 11.645 -3.255 1.00 0.72 C ATOM 843 O GLY A 53 4.077 12.726 -2.952 1.00 0.97 O ATOM 0 H GLY A 53 0.512 11.562 -3.587 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.845 10.816 -5.032 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.229 12.414 -4.661 1.00 0.73 H new ATOM 847 N ARG A 54 4.064 10.528 -2.690 1.00 0.64 N ATOM 848 CA ARG A 54 5.235 10.493 -1.871 1.00 0.63 C ATOM 849 C ARG A 54 5.828 9.215 -2.356 1.00 0.59 C ATOM 850 O ARG A 54 5.209 8.483 -3.127 1.00 0.62 O ATOM 851 CB ARG A 54 4.867 10.255 -0.397 1.00 0.69 C ATOM 852 CG ARG A 54 4.349 11.551 0.230 1.00 0.82 C ATOM 853 CD ARG A 54 5.322 12.729 0.312 1.00 1.18 C ATOM 854 NE ARG A 54 4.403 13.824 0.735 1.00 1.50 N ATOM 855 CZ ARG A 54 3.813 14.865 0.078 1.00 2.00 C ATOM 856 NH1 ARG A 54 3.842 14.846 -1.286 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.107 15.848 0.711 1.00 2.49 N ATOM 0 H ARG A 54 3.628 9.614 -2.808 1.00 0.64 H new ATOM 0 HA ARG A 54 5.840 11.398 -1.926 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.107 9.477 -0.325 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.740 9.900 0.151 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.475 11.874 -0.336 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.008 11.324 1.240 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.119 12.557 1.035 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.800 12.937 -0.645 1.00 1.18 H new ATOM 0 HE ARG A 54 4.164 13.788 1.726 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.293 14.073 -1.776 1.00 2.48 H new ATOM 0 HH12 ARG A 54 3.413 15.605 -1.816 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.000 15.827 1.725 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.687 16.603 0.170 1.00 2.49 H new ATOM 871 N THR A 55 7.066 8.870 -1.957 1.00 0.63 N ATOM 872 CA THR A 55 7.648 7.573 -2.109 1.00 0.61 C ATOM 873 C THR A 55 7.866 6.816 -0.844 1.00 0.59 C ATOM 874 O THR A 55 7.860 7.376 0.250 1.00 0.64 O ATOM 875 CB THR A 55 8.958 7.651 -2.836 1.00 0.68 C ATOM 876 OG1 THR A 55 10.034 8.271 -2.148 1.00 0.75 O ATOM 877 CG2 THR A 55 8.806 8.328 -4.208 1.00 0.76 C ATOM 0 H THR A 55 7.694 9.533 -1.504 1.00 0.63 H new ATOM 0 HA THR A 55 6.902 7.023 -2.682 1.00 0.61 H new ATOM 0 HB THR A 55 9.231 6.600 -2.934 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.783 9.187 -1.906 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.776 8.366 -4.704 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.107 7.757 -4.820 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.427 9.341 -4.074 1.00 0.76 H new ATOM 885 N LEU A 56 8.191 5.511 -0.849 1.00 0.58 N ATOM 886 CA LEU A 56 8.529 4.680 0.265 1.00 0.59 C ATOM 887 C LEU A 56 9.792 5.216 0.846 1.00 0.64 C ATOM 888 O LEU A 56 9.842 5.225 2.075 1.00 0.70 O ATOM 889 CB LEU A 56 8.748 3.272 -0.312 1.00 0.60 C ATOM 890 CG LEU A 56 7.588 2.464 -0.918 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.126 1.598 -2.070 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.864 1.598 0.126 1.00 1.03 C ATOM 0 H LEU A 56 8.219 4.987 -1.724 1.00 0.58 H new ATOM 0 HA LEU A 56 7.764 4.655 1.041 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.510 3.362 -1.086 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.174 2.665 0.487 1.00 0.60 H new ATOM 0 HG LEU A 56 6.847 3.167 -1.297 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.309 1.022 -2.505 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.564 2.240 -2.834 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.887 0.917 -1.689 1.00 1.05 H new ATOM 0 HD21 LEU A 56 6.054 1.049 -0.355 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.569 0.893 0.566 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.454 2.237 0.908 1.00 1.03 H new ATOM 904 N SER A 57 10.824 5.730 0.154 1.00 0.68 N ATOM 905 CA SER A 57 12.030 6.279 0.692 1.00 0.75 C ATOM 906 C SER A 57 11.899 7.529 1.494 1.00 0.76 C ATOM 907 O SER A 57 12.361 7.642 2.628 1.00 0.84 O ATOM 908 CB SER A 57 12.931 6.674 -0.490 1.00 0.84 C ATOM 909 OG SER A 57 14.211 7.080 -0.027 1.00 1.19 O ATOM 0 H SER A 57 10.812 5.764 -0.865 1.00 0.68 H new ATOM 0 HA SER A 57 12.408 5.501 1.356 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.036 5.831 -1.173 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.468 7.484 -1.053 1.00 0.84 H new ATOM 0 HG SER A 57 14.772 7.326 -0.792 1.00 1.19 H new ATOM 915 N ASP A 58 10.949 8.387 1.081 1.00 0.75 N ATOM 916 CA ASP A 58 10.501 9.500 1.860 1.00 0.78 C ATOM 917 C ASP A 58 9.961 9.211 3.218 1.00 0.77 C ATOM 918 O ASP A 58 10.390 9.814 4.201 1.00 0.86 O ATOM 919 CB ASP A 58 9.376 10.271 1.149 1.00 0.83 C ATOM 920 CG ASP A 58 9.762 10.837 -0.210 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.825 11.507 -0.304 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.984 10.677 -1.188 1.00 1.90 O ATOM 0 H ASP A 58 10.479 8.304 0.180 1.00 0.75 H new ATOM 0 HA ASP A 58 11.429 10.060 1.973 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.521 9.607 1.023 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.052 11.090 1.791 1.00 0.83 H new ATOM 927 N TYR A 59 9.093 8.189 3.320 1.00 0.72 N ATOM 928 CA TYR A 59 8.570 7.711 4.562 1.00 0.73 C ATOM 929 C TYR A 59 9.380 6.681 5.271 1.00 0.76 C ATOM 930 O TYR A 59 8.926 6.249 6.329 1.00 0.89 O ATOM 931 CB TYR A 59 7.161 7.135 4.339 1.00 0.73 C ATOM 932 CG TYR A 59 5.986 7.937 3.899 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.581 9.027 4.633 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.233 7.538 2.819 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.425 9.686 4.291 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.120 8.254 2.448 1.00 0.70 C ATOM 937 CZ TYR A 59 3.688 9.332 3.185 1.00 0.74 C ATOM 938 OH TYR A 59 2.535 10.062 2.830 1.00 0.86 O ATOM 0 H TYR A 59 8.743 7.678 2.510 1.00 0.72 H new ATOM 0 HA TYR A 59 8.578 8.589 5.208 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.273 6.335 3.607 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.873 6.667 5.280 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.169 9.363 5.474 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.518 6.659 2.260 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.085 10.505 4.908 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.575 7.965 1.562 1.00 0.70 H new ATOM 0 HH TYR A 59 2.637 10.994 3.115 1.00 0.86 H new ATOM 948 N ASN A 60 10.514 6.221 4.716 1.00 0.74 N ATOM 949 CA ASN A 60 11.468 5.248 5.151 1.00 0.79 C ATOM 950 C ASN A 60 10.801 3.950 5.453 1.00 0.75 C ATOM 951 O ASN A 60 10.661 3.508 6.593 1.00 0.86 O ATOM 952 CB ASN A 60 12.153 5.714 6.447 1.00 0.95 C ATOM 953 CG ASN A 60 12.913 7.017 6.244 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.010 7.114 5.696 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.338 8.105 6.822 1.00 1.83 N ATOM 0 H ASN A 60 10.803 6.599 3.813 1.00 0.74 H new ATOM 0 HA ASN A 60 12.194 5.126 4.347 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.404 5.847 7.227 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.840 4.942 6.794 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.816 9.006 6.802 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.428 8.021 7.275 1.00 1.83 H new ATOM 962 N ILE A 61 10.441 3.265 4.354 1.00 0.67 N ATOM 963 CA ILE A 61 9.751 2.022 4.510 1.00 0.65 C ATOM 964 C ILE A 61 10.695 1.037 3.911 1.00 0.66 C ATOM 965 O ILE A 61 10.923 1.055 2.703 1.00 0.75 O ATOM 966 CB ILE A 61 8.434 2.051 3.792 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.429 2.984 4.490 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.774 0.687 3.526 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.099 3.222 3.774 1.00 0.82 C ATOM 0 H ILE A 61 10.618 3.556 3.392 1.00 0.67 H new ATOM 0 HA ILE A 61 9.502 1.784 5.544 1.00 0.65 H new ATOM 0 HB ILE A 61 8.699 2.439 2.808 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.215 2.575 5.478 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.911 3.950 4.642 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.830 0.836 3.002 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.436 0.076 2.913 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.588 0.182 4.474 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.481 3.896 4.368 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.286 3.668 2.797 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.580 2.272 3.646 1.00 0.82 H new ATOM 981 N GLN A 62 11.238 0.152 4.765 1.00 0.67 N ATOM 982 CA GLN A 62 12.247 -0.800 4.418 1.00 0.70 C ATOM 983 C GLN A 62 11.567 -2.016 3.888 1.00 0.62 C ATOM 984 O GLN A 62 10.363 -2.260 3.818 1.00 0.64 O ATOM 985 CB GLN A 62 13.314 -1.079 5.489 1.00 0.85 C ATOM 986 CG GLN A 62 13.749 0.225 6.163 1.00 1.27 C ATOM 987 CD GLN A 62 14.693 -0.034 7.328 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.358 -0.763 8.259 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.977 0.412 7.287 1.00 2.16 N ATOM 0 H GLN A 62 10.960 0.098 5.745 1.00 0.67 H new ATOM 0 HA GLN A 62 12.870 -0.358 3.640 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.917 -1.767 6.236 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.177 -1.566 5.034 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.240 0.867 5.432 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.870 0.762 6.519 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.282 1.018 6.526 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.635 0.140 8.018 1.00 2.16 H new ATOM 998 N LYS A 63 12.466 -2.930 3.482 1.00 0.64 N ATOM 999 CA LYS A 63 12.068 -4.242 3.077 1.00 0.62 C ATOM 1000 C LYS A 63 11.427 -5.095 4.119 1.00 0.59 C ATOM 1001 O LYS A 63 11.742 -5.068 5.307 1.00 0.66 O ATOM 1002 CB LYS A 63 13.267 -4.906 2.379 1.00 0.74 C ATOM 1003 CG LYS A 63 14.141 -5.736 3.320 1.00 0.89 C ATOM 1004 CD LYS A 63 15.375 -6.349 2.653 1.00 1.11 C ATOM 1005 CE LYS A 63 15.584 -7.814 3.044 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.639 -8.058 4.502 1.00 2.12 N ATOM 0 H LYS A 63 13.471 -2.760 3.434 1.00 0.64 H new ATOM 0 HA LYS A 63 11.238 -4.129 2.379 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.901 -5.547 1.577 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.880 -4.133 1.915 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.465 -5.105 4.148 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.537 -6.537 3.747 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.273 -6.276 1.570 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.258 -5.773 2.930 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.776 -8.409 2.619 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.511 -8.168 2.594 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.341 -8.799 4.704 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.911 -7.181 4.991 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.704 -8.366 4.838 1.00 2.12 H new ATOM 1020 N GLU A 64 10.445 -5.936 3.748 1.00 0.57 N ATOM 1021 CA GLU A 64 9.797 -6.912 4.568 1.00 0.58 C ATOM 1022 C GLU A 64 8.853 -6.309 5.550 1.00 0.56 C ATOM 1023 O GLU A 64 8.379 -6.853 6.547 1.00 0.70 O ATOM 1024 CB GLU A 64 10.694 -8.000 5.182 1.00 0.72 C ATOM 1025 CG GLU A 64 11.208 -8.870 4.033 1.00 0.96 C ATOM 1026 CD GLU A 64 12.281 -9.784 4.609 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.427 -9.292 4.790 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.094 -10.993 4.907 1.00 1.69 O ATOM 0 H GLU A 64 10.076 -5.932 2.797 1.00 0.57 H new ATOM 0 HA GLU A 64 9.201 -7.475 3.850 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.525 -7.551 5.725 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.133 -8.601 5.898 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.396 -9.454 3.599 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.617 -8.251 3.234 1.00 0.96 H new ATOM 1035 N SER A 65 8.345 -5.119 5.186 1.00 0.51 N ATOM 1036 CA SER A 65 7.466 -4.322 5.985 1.00 0.51 C ATOM 1037 C SER A 65 6.092 -4.651 5.512 1.00 0.43 C ATOM 1038 O SER A 65 5.935 -5.014 4.347 1.00 0.50 O ATOM 1039 CB SER A 65 7.505 -2.803 5.741 1.00 0.65 C ATOM 1040 OG SER A 65 8.795 -2.294 6.046 1.00 1.04 O ATOM 0 H SER A 65 8.559 -4.690 4.286 1.00 0.51 H new ATOM 0 HA SER A 65 7.748 -4.531 7.017 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.256 -2.587 4.702 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.755 -2.308 6.358 1.00 0.65 H new ATOM 0 HG SER A 65 9.383 -2.408 5.271 1.00 1.04 H new ATOM 1046 N THR A 66 5.035 -4.557 6.338 1.00 0.45 N ATOM 1047 CA THR A 66 3.672 -4.785 5.971 1.00 0.45 C ATOM 1048 C THR A 66 2.897 -3.513 5.957 1.00 0.43 C ATOM 1049 O THR A 66 2.726 -2.837 6.971 1.00 0.58 O ATOM 1050 CB THR A 66 2.907 -5.706 6.875 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.516 -6.987 6.927 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.544 -5.994 6.224 1.00 0.78 C ATOM 0 H THR A 66 5.139 -4.307 7.321 1.00 0.45 H new ATOM 0 HA THR A 66 3.761 -5.247 4.988 1.00 0.45 H new ATOM 0 HB THR A 66 2.855 -5.234 7.856 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.001 -7.570 7.523 1.00 0.79 H new ATOM 0 HG21 THR A 66 0.969 -6.663 6.864 1.00 0.78 H new ATOM 0 HG22 THR A 66 0.999 -5.059 6.093 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.697 -6.464 5.253 1.00 0.78 H new ATOM 1060 N LEU A 67 2.334 -3.160 4.787 1.00 0.38 N ATOM 1061 CA LEU A 67 1.495 -2.022 4.578 1.00 0.38 C ATOM 1062 C LEU A 67 0.062 -2.421 4.676 1.00 0.37 C ATOM 1063 O LEU A 67 -0.356 -3.452 4.152 1.00 0.50 O ATOM 1064 CB LEU A 67 1.700 -1.382 3.195 1.00 0.46 C ATOM 1065 CG LEU A 67 3.176 -1.334 2.763 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.159 -0.540 1.447 1.00 1.40 C ATOM 1067 CD2 LEU A 67 4.267 -0.810 3.711 1.00 1.31 C ATOM 0 H LEU A 67 2.474 -3.704 3.935 1.00 0.38 H new ATOM 0 HA LEU A 67 1.764 -1.298 5.347 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.129 -1.942 2.454 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.298 -0.369 3.207 1.00 0.46 H new ATOM 0 HG LEU A 67 3.504 -2.372 2.711 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.175 -0.454 1.061 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.536 -1.058 0.718 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.754 0.456 1.628 1.00 1.40 H new ATOM 0 HD21 LEU A 67 5.236 -0.861 3.214 1.00 1.31 H new ATOM 0 HD22 LEU A 67 4.050 0.224 3.979 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.289 -1.421 4.613 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.769 -1.626 5.374 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.134 -1.988 5.599 1.00 0.37 C ATOM 1081 C HIS A 68 -3.071 -1.326 4.649 1.00 0.35 C ATOM 1082 O HIS A 68 -3.166 -0.101 4.703 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.440 -1.702 7.079 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.746 -2.607 8.053 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.540 -2.236 8.612 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.181 -3.712 8.718 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.276 -3.159 9.573 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.243 -4.052 9.672 1.00 1.51 N ATOM 0 H HIS A 68 -0.495 -0.732 5.783 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.286 -3.049 5.398 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.161 -0.672 7.300 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.516 -1.781 7.235 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.107 -4.236 8.530 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.616 -3.162 10.182 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.288 -4.836 10.323 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.838 -2.034 3.801 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.788 -1.523 2.862 1.00 0.38 C ATOM 1098 C LEU A 69 -6.184 -1.614 3.377 1.00 0.41 C ATOM 1099 O LEU A 69 -6.724 -2.687 3.641 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.547 -2.274 1.541 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.637 -2.160 0.462 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.956 -0.701 0.095 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.174 -2.894 -0.807 1.00 1.14 C ATOM 0 H LEU A 69 -3.788 -3.052 3.771 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.652 -0.455 2.693 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.610 -1.916 1.114 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.409 -3.330 1.772 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.543 -2.608 0.871 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.732 -0.680 -0.671 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.306 -0.171 0.981 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -5.057 -0.217 -0.286 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.944 -2.815 -1.574 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.251 -2.443 -1.172 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -4.998 -3.945 -0.576 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.844 -0.452 3.536 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.234 -0.443 3.873 1.00 0.56 C ATOM 1117 C VAL A 70 -8.902 0.345 2.799 1.00 0.55 C ATOM 1118 O VAL A 70 -8.227 0.960 1.974 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.460 0.071 5.264 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.822 -0.855 6.313 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.876 1.485 5.416 1.00 0.97 C ATOM 0 H VAL A 70 -6.421 0.471 3.433 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.665 -1.444 3.907 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.537 0.100 5.431 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.004 -0.455 7.310 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.261 -1.850 6.236 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.748 -0.918 6.137 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -8.049 1.843 6.431 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.805 1.459 5.218 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.360 2.157 4.707 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.241 0.231 2.735 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.989 0.872 1.698 1.00 0.84 C ATOM 1133 C LEU A 71 -11.588 2.179 2.088 1.00 0.85 C ATOM 1134 O LEU A 71 -11.851 2.458 3.256 1.00 1.03 O ATOM 1135 CB LEU A 71 -12.006 -0.098 1.074 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.468 -1.396 0.450 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.530 -2.290 -0.212 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.449 -1.062 -0.651 1.00 2.78 C ATOM 0 H LEU A 71 -10.804 -0.302 3.398 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.269 1.140 0.924 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.726 -0.371 1.846 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.555 0.442 0.303 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.040 -1.941 1.291 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.052 -3.180 -0.622 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.271 -2.586 0.531 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.020 -1.739 -1.014 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.071 -1.986 -1.089 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.932 -0.464 -1.424 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.620 -0.499 -0.221 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.800 3.068 1.100 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.440 4.321 1.355 1.00 1.10 C ATOM 1152 C ARG A 72 -13.860 4.362 0.901 1.00 1.35 C ATOM 1153 O ARG A 72 -14.056 4.246 -0.308 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.747 5.460 0.589 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.279 5.666 0.971 1.00 1.65 C ATOM 1156 CD ARG A 72 -9.676 6.653 -0.029 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.356 7.979 -0.077 1.00 2.54 N ATOM 1158 CZ ARG A 72 -9.991 8.923 -0.993 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.118 8.651 -2.007 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.441 10.191 -0.769 1.00 3.75 N ATOM 0 H ARG A 72 -11.529 2.919 0.128 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.381 4.440 2.437 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.808 5.255 -0.480 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.291 6.387 0.767 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -10.198 6.053 1.987 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -9.740 4.719 0.947 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -8.626 6.806 0.220 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.706 6.207 -1.023 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.105 8.184 0.584 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.716 7.718 -2.098 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -8.868 9.381 -2.674 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.017 10.391 0.048 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.201 10.940 -1.419 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.879 4.496 1.767 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.208 4.676 1.271 1.00 1.93 C ATOM 1176 C LEU A 73 -16.620 6.080 0.994 1.00 2.13 C ATOM 1177 O LEU A 73 -17.559 6.649 1.547 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.251 4.126 2.259 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.105 2.598 2.349 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.638 2.032 3.676 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.854 1.989 1.151 1.00 3.14 C ATOM 0 H LEU A 73 -14.790 4.481 2.783 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.178 4.135 0.325 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.111 4.575 3.242 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.256 4.389 1.929 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.047 2.336 2.320 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.511 0.950 3.687 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.086 2.471 4.507 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.696 2.274 3.776 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.771 0.903 1.184 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.905 2.274 1.196 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.418 2.359 0.223 1.00 3.14 H new ATOM 1193 N ARG A 74 -15.894 6.694 0.041 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.130 7.969 -0.563 1.00 2.55 C ATOM 1195 C ARG A 74 -17.287 7.914 -1.499 1.00 2.58 C ATOM 1196 O ARG A 74 -17.419 6.951 -2.253 1.00 3.08 O ATOM 1197 CB ARG A 74 -14.912 8.587 -1.272 1.00 3.29 C ATOM 1198 CG ARG A 74 -14.999 10.067 -1.650 1.00 4.01 C ATOM 1199 CD ARG A 74 -13.805 10.586 -2.452 1.00 4.67 C ATOM 1200 NE ARG A 74 -14.249 11.861 -3.083 1.00 5.36 N ATOM 1201 CZ ARG A 74 -13.575 12.429 -4.125 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -12.379 12.012 -4.636 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -14.262 13.394 -4.804 1.00 6.80 N ATOM 0 H ARG A 74 -15.059 6.251 -0.342 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.355 8.630 0.274 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -14.043 8.453 -0.628 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -14.725 8.016 -2.182 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -15.908 10.229 -2.229 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -15.093 10.657 -0.738 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -12.944 10.752 -1.805 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -13.501 9.863 -3.209 1.00 4.67 H new ATOM 0 HE ARG A 74 -15.084 12.324 -2.724 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -11.906 11.203 -4.233 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -11.958 12.510 -5.421 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.210 13.642 -4.519 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -13.828 13.867 -5.596 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.166 8.931 -1.506 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.352 8.840 -2.300 1.00 3.22 C ATOM 1219 C GLY A 75 -19.600 10.239 -2.750 1.00 3.16 C ATOM 1220 O GLY A 75 -20.659 10.804 -2.479 1.00 3.57 O ATOM 0 H GLY A 75 -18.062 9.796 -0.976 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -19.213 8.168 -3.147 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.190 8.454 -1.720 1.00 3.22 H new ATOM 1224 N GLY A 76 -18.647 10.832 -3.492 1.00 3.14 N ATOM 1225 CA GLY A 76 -18.842 12.158 -3.988 1.00 3.37 C ATOM 1226 C GLY A 76 -17.483 12.844 -4.006 1.00 3.48 C ATOM 1227 O GLY A 76 -16.739 12.784 -2.991 1.00 3.87 O ATOM 1228 OXT GLY A 76 -16.958 13.357 -5.030 1.00 3.70 O ATOM 0 H GLY A 76 -17.757 10.402 -3.745 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -19.272 12.133 -4.989 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -19.540 12.706 -3.354 1.00 3.37 H new TER 1232 GLY A 76