USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 608 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 37 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.219) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.688 K(o=-0.69,f=-3.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 16 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.75 F(o=-1.8,f=-0.75) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -4.51! USER MOD Single : A 38 THR OG1 : rot -90:sc= 0.718 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 139:sc= -0.26 (180deg=-1.24) USER MOD Single : A 47 MET CE :methyl 149:sc= -0.151 (180deg=-0.379) USER MOD Single : A 50 GLN : amide:sc= -0.805 X(o=-0.81,f=-1.3) USER MOD Single : A 51 ASN : amide:sc= -0.948 X(o=-0.95,f=-1.1) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.49 USER MOD Single : A 58 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.081) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 5:sc= 0.78! USER MOD Single : A 80 MET CE :methyl -109:sc= -1.16 (180deg=-6.5!) USER MOD Single : A 81 MET CE :methyl -132:sc= -2.63! (180deg=-7.41!) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -179:sc= 0 (180deg=-0.000777) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.467 0.642 4.872 1.00 0.90 N ATOM 45 CA ILE A 4 82.636 -0.450 5.457 1.00 0.89 C ATOM 46 C ILE A 4 81.292 -0.538 4.729 1.00 0.82 C ATOM 47 O ILE A 4 80.652 -1.571 4.710 1.00 0.85 O ATOM 48 CB ILE A 4 82.433 -0.056 6.922 1.00 0.85 C ATOM 49 CG1 ILE A 4 81.403 1.074 7.011 1.00 1.02 C ATOM 50 CG2 ILE A 4 83.761 0.420 7.514 1.00 0.75 C ATOM 51 CD1 ILE A 4 80.044 0.494 7.408 1.00 1.74 C ATOM 0 HA ILE A 4 83.111 -1.427 5.363 1.00 0.89 H new ATOM 0 HB ILE A 4 82.075 -0.920 7.481 1.00 0.85 H new ATOM 0 HG12 ILE A 4 81.722 1.815 7.744 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.326 1.587 6.052 1.00 1.02 H new ATOM 0 HG21 ILE A 4 83.615 0.700 8.557 1.00 0.75 H new ATOM 0 HG22 ILE A 4 84.495 -0.383 7.454 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.121 1.283 6.954 1.00 0.75 H new ATOM 0 HD11 ILE A 4 79.310 1.297 7.472 1.00 1.74 H new ATOM 0 HD12 ILE A 4 79.725 -0.231 6.659 1.00 1.74 H new ATOM 0 HD13 ILE A 4 80.128 0.001 8.377 1.00 1.74 H new ATOM 63 N TYR A 5 80.858 0.538 4.131 1.00 0.78 N ATOM 64 CA TYR A 5 79.555 0.514 3.407 1.00 0.78 C ATOM 65 C TYR A 5 79.722 -0.176 2.050 1.00 0.92 C ATOM 66 O TYR A 5 79.105 -1.186 1.777 1.00 0.99 O ATOM 67 CB TYR A 5 79.176 1.983 3.219 1.00 0.78 C ATOM 68 CG TYR A 5 79.349 2.723 4.523 1.00 0.92 C ATOM 69 CD1 TYR A 5 78.343 2.676 5.496 1.00 1.77 C ATOM 70 CD2 TYR A 5 80.518 3.458 4.762 1.00 1.31 C ATOM 71 CE1 TYR A 5 78.504 3.362 6.705 1.00 2.00 C ATOM 72 CE2 TYR A 5 80.680 4.144 5.971 1.00 1.36 C ATOM 73 CZ TYR A 5 79.673 4.097 6.943 1.00 1.35 C ATOM 74 OH TYR A 5 79.832 4.773 8.135 1.00 1.60 O ATOM 0 H TYR A 5 81.349 1.432 4.112 1.00 0.78 H new ATOM 0 HA TYR A 5 78.788 -0.035 3.953 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.801 2.434 2.448 1.00 0.78 H new ATOM 0 HB3 TYR A 5 78.143 2.062 2.879 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.442 2.110 5.313 1.00 1.77 H new ATOM 0 HD2 TYR A 5 81.295 3.495 4.012 1.00 1.31 H new ATOM 0 HE1 TYR A 5 77.727 3.325 7.455 1.00 2.00 H new ATOM 0 HE2 TYR A 5 81.582 4.710 6.154 1.00 1.36 H new ATOM 0 HH TYR A 5 80.699 5.231 8.139 1.00 1.60 H new ATOM 84 N LYS A 6 80.554 0.360 1.199 1.00 1.02 N ATOM 85 CA LYS A 6 80.760 -0.270 -0.137 1.00 1.19 C ATOM 86 C LYS A 6 80.917 -1.785 0.015 1.00 1.15 C ATOM 87 O LYS A 6 80.493 -2.552 -0.827 1.00 1.19 O ATOM 88 CB LYS A 6 82.051 0.353 -0.674 1.00 1.38 C ATOM 89 CG LYS A 6 81.996 0.411 -2.202 1.00 1.86 C ATOM 90 CD LYS A 6 83.181 1.226 -2.725 1.00 1.94 C ATOM 91 CE LYS A 6 84.392 0.308 -2.907 1.00 2.16 C ATOM 92 NZ LYS A 6 84.977 0.698 -4.221 1.00 2.91 N ATOM 0 H LYS A 6 81.099 1.205 1.370 1.00 1.02 H new ATOM 0 HA LYS A 6 79.918 -0.103 -0.809 1.00 1.19 H new ATOM 0 HB2 LYS A 6 82.180 1.356 -0.266 1.00 1.38 H new ATOM 0 HB3 LYS A 6 82.911 -0.235 -0.353 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.023 -0.597 -2.616 1.00 1.86 H new ATOM 0 HG3 LYS A 6 81.059 0.863 -2.526 1.00 1.86 H new ATOM 0 HD2 LYS A 6 82.922 1.696 -3.674 1.00 1.94 H new ATOM 0 HD3 LYS A 6 83.421 2.028 -2.027 1.00 1.94 H new ATOM 0 HE2 LYS A 6 85.112 0.440 -2.100 1.00 2.16 H new ATOM 0 HE3 LYS A 6 84.096 -0.741 -2.902 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 85.813 0.111 -4.416 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 84.271 0.555 -4.971 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 85.255 1.700 -4.193 1.00 2.91 H new ATOM 106 N ALA A 7 81.524 -2.221 1.085 1.00 1.13 N ATOM 107 CA ALA A 7 81.708 -3.687 1.292 1.00 1.14 C ATOM 108 C ALA A 7 80.357 -4.357 1.555 1.00 1.06 C ATOM 109 O ALA A 7 80.186 -5.539 1.332 1.00 1.10 O ATOM 110 CB ALA A 7 82.612 -3.804 2.519 1.00 1.20 C ATOM 0 H ALA A 7 81.900 -1.627 1.824 1.00 1.13 H new ATOM 0 HA ALA A 7 82.141 -4.176 0.419 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.795 -4.856 2.737 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.560 -3.304 2.321 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.126 -3.335 3.375 1.00 1.20 H new ATOM 116 N ALA A 8 79.395 -3.612 2.028 1.00 0.99 N ATOM 117 CA ALA A 8 78.057 -4.208 2.304 1.00 0.95 C ATOM 118 C ALA A 8 77.502 -4.863 1.036 1.00 0.95 C ATOM 119 O ALA A 8 77.179 -6.034 1.021 1.00 1.02 O ATOM 120 CB ALA A 8 77.177 -3.032 2.729 1.00 0.91 C ATOM 0 H ALA A 8 79.478 -2.617 2.235 1.00 0.99 H new ATOM 0 HA ALA A 8 78.099 -4.981 3.071 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.172 -3.391 2.950 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.599 -2.564 3.619 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.132 -2.301 1.922 1.00 0.91 H new ATOM 126 N VAL A 9 77.389 -4.115 -0.027 1.00 0.97 N ATOM 127 CA VAL A 9 76.855 -4.696 -1.293 1.00 1.07 C ATOM 128 C VAL A 9 77.724 -5.875 -1.739 1.00 1.16 C ATOM 129 O VAL A 9 77.230 -6.947 -2.030 1.00 1.18 O ATOM 130 CB VAL A 9 76.928 -3.559 -2.312 1.00 1.21 C ATOM 131 CG1 VAL A 9 76.516 -4.080 -3.690 1.00 1.89 C ATOM 132 CG2 VAL A 9 75.981 -2.434 -1.890 1.00 1.49 C ATOM 0 H VAL A 9 77.643 -3.128 -0.075 1.00 0.97 H new ATOM 0 HA VAL A 9 75.839 -5.075 -1.179 1.00 1.07 H new ATOM 0 HB VAL A 9 77.948 -3.178 -2.357 1.00 1.21 H new ATOM 0 HG11 VAL A 9 76.568 -3.269 -4.416 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.190 -4.882 -3.992 1.00 1.89 H new ATOM 0 HG13 VAL A 9 75.496 -4.461 -3.645 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.033 -1.623 -2.616 1.00 1.49 H new ATOM 0 HG22 VAL A 9 74.961 -2.815 -1.844 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.274 -2.061 -0.908 1.00 1.49 H new ATOM 142 N GLU A 10 79.013 -5.686 -1.797 1.00 1.28 N ATOM 143 CA GLU A 10 79.913 -6.796 -2.224 1.00 1.44 C ATOM 144 C GLU A 10 79.760 -7.994 -1.281 1.00 1.41 C ATOM 145 O GLU A 10 79.808 -9.134 -1.697 1.00 1.54 O ATOM 146 CB GLU A 10 81.326 -6.220 -2.132 1.00 1.68 C ATOM 147 CG GLU A 10 81.771 -5.737 -3.514 1.00 2.16 C ATOM 148 CD GLU A 10 82.716 -6.767 -4.135 1.00 2.64 C ATOM 149 OE1 GLU A 10 83.543 -7.296 -3.410 1.00 3.13 O ATOM 150 OE2 GLU A 10 82.599 -7.007 -5.326 1.00 3.13 O ATOM 0 H GLU A 10 79.483 -4.811 -1.567 1.00 1.28 H new ATOM 0 HA GLU A 10 79.682 -7.150 -3.229 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.348 -5.393 -1.422 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.016 -6.978 -1.760 1.00 1.68 H new ATOM 0 HG2 GLU A 10 80.903 -5.590 -4.157 1.00 2.16 H new ATOM 0 HG3 GLU A 10 82.272 -4.773 -3.430 1.00 2.16 H new ATOM 157 N GLN A 11 79.577 -7.743 -0.013 1.00 1.37 N ATOM 158 CA GLN A 11 79.423 -8.868 0.955 1.00 1.43 C ATOM 159 C GLN A 11 78.231 -9.744 0.560 1.00 1.24 C ATOM 160 O GLN A 11 78.196 -10.924 0.846 1.00 1.31 O ATOM 161 CB GLN A 11 79.170 -8.198 2.305 1.00 1.58 C ATOM 162 CG GLN A 11 80.507 -7.828 2.951 1.00 1.88 C ATOM 163 CD GLN A 11 80.256 -6.917 4.154 1.00 2.09 C ATOM 164 OE1 GLN A 11 79.135 -6.527 4.411 1.00 2.64 O ATOM 165 NE2 GLN A 11 81.260 -6.559 4.908 1.00 2.48 N ATOM 0 H GLN A 11 79.527 -6.809 0.395 1.00 1.37 H new ATOM 0 HA GLN A 11 80.300 -9.515 0.979 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.560 -7.305 2.171 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.613 -8.870 2.957 1.00 1.58 H new ATOM 0 HG2 GLN A 11 81.032 -8.729 3.267 1.00 1.88 H new ATOM 0 HG3 GLN A 11 81.146 -7.324 2.226 1.00 1.88 H new ATOM 0 HE21 GLN A 11 82.202 -6.886 4.693 1.00 2.48 H new ATOM 0 HE22 GLN A 11 81.103 -5.952 5.713 1.00 2.48 H new ATOM 174 N LEU A 12 77.255 -9.176 -0.092 1.00 1.24 N ATOM 175 CA LEU A 12 76.066 -9.978 -0.502 1.00 1.13 C ATOM 176 C LEU A 12 76.439 -10.943 -1.631 1.00 1.02 C ATOM 177 O LEU A 12 77.512 -10.869 -2.196 1.00 1.28 O ATOM 178 CB LEU A 12 75.046 -8.948 -0.993 1.00 1.12 C ATOM 179 CG LEU A 12 74.729 -7.966 0.135 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.901 -6.805 -0.418 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.932 -8.684 1.227 1.00 1.49 C ATOM 0 H LEU A 12 77.228 -8.192 -0.359 1.00 1.24 H new ATOM 0 HA LEU A 12 75.675 -10.584 0.316 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.441 -8.412 -1.856 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.135 -9.450 -1.319 1.00 1.12 H new ATOM 0 HG LEU A 12 75.659 -7.583 0.555 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.675 -6.104 0.386 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.466 -6.293 -1.197 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.971 -7.189 -0.838 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.706 -7.985 2.032 1.00 1.49 H new ATOM 0 HD22 LEU A 12 73.002 -9.067 0.807 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.520 -9.513 1.621 1.00 1.49 H new ATOM 193 N THR A 13 75.559 -11.848 -1.963 1.00 0.93 N ATOM 194 CA THR A 13 75.862 -12.817 -3.055 1.00 0.93 C ATOM 195 C THR A 13 74.933 -12.571 -4.248 1.00 0.88 C ATOM 196 O THR A 13 74.013 -11.781 -4.178 1.00 0.86 O ATOM 197 CB THR A 13 75.597 -14.195 -2.447 1.00 1.03 C ATOM 198 OG1 THR A 13 74.518 -14.105 -1.528 1.00 1.13 O ATOM 199 CG2 THR A 13 76.850 -14.685 -1.720 1.00 1.20 C ATOM 0 H THR A 13 74.644 -11.958 -1.526 1.00 0.93 H new ATOM 0 HA THR A 13 76.885 -12.723 -3.420 1.00 0.93 H new ATOM 0 HB THR A 13 75.342 -14.899 -3.239 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.346 -14.988 -1.139 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.659 -15.667 -1.287 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.677 -14.754 -2.427 1.00 1.20 H new ATOM 0 HG23 THR A 13 77.108 -13.983 -0.927 1.00 1.20 H new ATOM 207 N GLU A 14 75.168 -13.242 -5.343 1.00 0.88 N ATOM 208 CA GLU A 14 74.296 -13.046 -6.536 1.00 0.87 C ATOM 209 C GLU A 14 72.839 -13.355 -6.184 1.00 0.82 C ATOM 210 O GLU A 14 71.941 -12.596 -6.490 1.00 0.79 O ATOM 211 CB GLU A 14 74.819 -14.038 -7.576 1.00 0.99 C ATOM 212 CG GLU A 14 73.875 -14.059 -8.780 1.00 1.98 C ATOM 213 CD GLU A 14 74.335 -15.129 -9.771 1.00 2.36 C ATOM 214 OE1 GLU A 14 75.461 -15.580 -9.645 1.00 2.36 O ATOM 215 OE2 GLU A 14 73.552 -15.480 -10.638 1.00 3.17 O ATOM 0 H GLU A 14 75.924 -13.916 -5.463 1.00 0.88 H new ATOM 0 HA GLU A 14 74.322 -12.020 -6.902 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.823 -13.754 -7.892 1.00 0.99 H new ATOM 0 HB3 GLU A 14 74.892 -15.034 -7.140 1.00 0.99 H new ATOM 0 HG2 GLU A 14 72.856 -14.265 -8.453 1.00 1.98 H new ATOM 0 HG3 GLU A 14 73.863 -13.082 -9.263 1.00 1.98 H new ATOM 222 N GLU A 15 72.597 -14.466 -5.542 1.00 0.85 N ATOM 223 CA GLU A 15 71.199 -14.825 -5.169 1.00 0.84 C ATOM 224 C GLU A 15 70.581 -13.724 -4.303 1.00 0.76 C ATOM 225 O GLU A 15 69.380 -13.548 -4.267 1.00 0.70 O ATOM 226 CB GLU A 15 71.321 -16.127 -4.378 1.00 0.92 C ATOM 227 CG GLU A 15 69.985 -16.871 -4.408 1.00 1.49 C ATOM 228 CD GLU A 15 70.016 -18.019 -3.397 1.00 1.88 C ATOM 229 OE1 GLU A 15 70.182 -17.742 -2.221 1.00 2.62 O ATOM 230 OE2 GLU A 15 69.874 -19.156 -3.817 1.00 2.07 O ATOM 0 H GLU A 15 73.308 -15.141 -5.260 1.00 0.85 H new ATOM 0 HA GLU A 15 70.556 -14.938 -6.042 1.00 0.84 H new ATOM 0 HB2 GLU A 15 72.106 -16.751 -4.804 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.607 -15.914 -3.348 1.00 0.92 H new ATOM 0 HG2 GLU A 15 69.170 -16.186 -4.172 1.00 1.49 H new ATOM 0 HG3 GLU A 15 69.795 -17.259 -5.409 1.00 1.49 H new ATOM 237 N GLN A 16 71.394 -12.981 -3.601 1.00 0.79 N ATOM 238 CA GLN A 16 70.852 -11.893 -2.738 1.00 0.74 C ATOM 239 C GLN A 16 70.426 -10.698 -3.596 1.00 0.68 C ATOM 240 O GLN A 16 69.281 -10.294 -3.591 1.00 0.67 O ATOM 241 CB GLN A 16 72.008 -11.504 -1.815 1.00 0.79 C ATOM 242 CG GLN A 16 71.771 -12.092 -0.422 1.00 0.88 C ATOM 243 CD GLN A 16 70.561 -11.411 0.220 1.00 1.70 C ATOM 244 OE1 GLN A 16 70.333 -10.236 0.016 1.00 2.53 O ATOM 245 NE2 GLN A 16 69.772 -12.105 0.994 1.00 2.20 N ATOM 0 H GLN A 16 72.409 -13.081 -3.588 1.00 0.79 H new ATOM 0 HA GLN A 16 69.973 -12.212 -2.178 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.950 -11.872 -2.221 1.00 0.79 H new ATOM 0 HB3 GLN A 16 72.089 -10.419 -1.754 1.00 0.79 H new ATOM 0 HG2 GLN A 16 71.602 -13.166 -0.493 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.655 -11.949 0.200 1.00 0.88 H new ATOM 0 HE21 GLN A 16 69.964 -13.092 1.165 1.00 2.20 H new ATOM 0 HE22 GLN A 16 68.963 -11.660 1.428 1.00 2.20 H new ATOM 254 N LYS A 17 71.341 -10.131 -4.333 1.00 0.69 N ATOM 255 CA LYS A 17 70.988 -8.963 -5.191 1.00 0.68 C ATOM 256 C LYS A 17 69.679 -9.232 -5.938 1.00 0.62 C ATOM 257 O LYS A 17 68.808 -8.388 -6.010 1.00 0.57 O ATOM 258 CB LYS A 17 72.150 -8.827 -6.175 1.00 0.79 C ATOM 259 CG LYS A 17 72.492 -7.349 -6.363 1.00 1.01 C ATOM 260 CD LYS A 17 73.883 -7.221 -6.988 1.00 1.53 C ATOM 261 CE LYS A 17 74.930 -7.780 -6.021 1.00 1.70 C ATOM 262 NZ LYS A 17 76.222 -7.192 -6.471 1.00 2.33 N ATOM 0 H LYS A 17 72.317 -10.425 -4.379 1.00 0.69 H new ATOM 0 HA LYS A 17 70.840 -8.053 -4.609 1.00 0.68 H new ATOM 0 HB2 LYS A 17 73.020 -9.368 -5.803 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.883 -9.274 -7.133 1.00 0.79 H new ATOM 0 HG2 LYS A 17 71.749 -6.872 -7.002 1.00 1.01 H new ATOM 0 HG3 LYS A 17 72.465 -6.834 -5.403 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.920 -7.762 -7.933 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.099 -6.176 -7.210 1.00 1.53 H new ATOM 0 HE2 LYS A 17 74.706 -7.500 -4.992 1.00 1.70 H new ATOM 0 HE3 LYS A 17 74.958 -8.869 -6.056 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.990 -7.529 -5.856 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 76.412 -7.481 -7.452 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 76.168 -6.155 -6.420 1.00 2.33 H new ATOM 276 N ASN A 18 69.534 -10.404 -6.496 1.00 0.65 N ATOM 277 CA ASN A 18 68.281 -10.726 -7.239 1.00 0.64 C ATOM 278 C ASN A 18 67.086 -10.743 -6.282 1.00 0.58 C ATOM 279 O ASN A 18 65.952 -10.581 -6.687 1.00 0.56 O ATOM 280 CB ASN A 18 68.518 -12.117 -7.828 1.00 0.73 C ATOM 281 CG ASN A 18 69.743 -12.082 -8.743 1.00 0.91 C ATOM 282 OD1 ASN A 18 70.627 -13.039 -8.670 1.00 1.55 O flip ATOM 283 ND2 ASN A 18 69.900 -11.172 -9.533 1.00 1.35 N flip ATOM 0 H ASN A 18 70.228 -11.151 -6.470 1.00 0.65 H new ATOM 0 HA ASN A 18 68.057 -9.989 -8.010 1.00 0.64 H new ATOM 0 HB2 ASN A 18 68.669 -12.841 -7.028 1.00 0.73 H new ATOM 0 HB3 ASN A 18 67.641 -12.440 -8.389 1.00 0.73 H new ATOM 0 HD21 ASN A 18 69.210 -10.423 -9.592 1.00 1.35 H new ATOM 0 HD22 ASN A 18 70.722 -11.157 -10.137 1.00 1.35 H new ATOM 290 N GLU A 19 67.331 -10.938 -5.014 1.00 0.62 N ATOM 291 CA GLU A 19 66.206 -10.962 -4.035 1.00 0.64 C ATOM 292 C GLU A 19 65.681 -9.543 -3.800 1.00 0.58 C ATOM 293 O GLU A 19 64.491 -9.318 -3.706 1.00 0.61 O ATOM 294 CB GLU A 19 66.809 -11.530 -2.750 1.00 0.75 C ATOM 295 CG GLU A 19 65.768 -12.393 -2.035 1.00 1.47 C ATOM 296 CD GLU A 19 66.474 -13.390 -1.114 1.00 2.01 C ATOM 297 OE1 GLU A 19 67.592 -13.108 -0.716 1.00 2.50 O ATOM 298 OE2 GLU A 19 65.884 -14.417 -0.823 1.00 2.64 O ATOM 0 H GLU A 19 68.259 -11.081 -4.615 1.00 0.62 H new ATOM 0 HA GLU A 19 65.365 -11.559 -4.388 1.00 0.64 H new ATOM 0 HB2 GLU A 19 67.692 -12.125 -2.982 1.00 0.75 H new ATOM 0 HB3 GLU A 19 67.134 -10.719 -2.099 1.00 0.75 H new ATOM 0 HG2 GLU A 19 65.093 -11.762 -1.456 1.00 1.47 H new ATOM 0 HG3 GLU A 19 65.159 -12.925 -2.765 1.00 1.47 H new ATOM 305 N PHE A 20 66.561 -8.584 -3.708 1.00 0.58 N ATOM 306 CA PHE A 20 66.113 -7.181 -3.483 1.00 0.59 C ATOM 307 C PHE A 20 65.574 -6.587 -4.786 1.00 0.53 C ATOM 308 O PHE A 20 64.651 -5.795 -4.785 1.00 0.54 O ATOM 309 CB PHE A 20 67.368 -6.432 -3.033 1.00 0.67 C ATOM 310 CG PHE A 20 67.270 -6.124 -1.558 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.192 -5.376 -1.069 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.257 -6.586 -0.681 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.103 -5.090 0.299 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.168 -6.299 0.687 1.00 2.57 C ATOM 315 CZ PHE A 20 67.090 -5.552 1.177 1.00 2.67 C ATOM 0 H PHE A 20 67.571 -8.711 -3.779 1.00 0.58 H new ATOM 0 HA PHE A 20 65.313 -7.115 -2.746 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.254 -7.034 -3.231 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.477 -5.508 -3.602 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.430 -5.020 -1.746 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.088 -7.164 -1.059 1.00 1.87 H new ATOM 0 HE1 PHE A 20 65.272 -4.513 0.677 1.00 2.52 H new ATOM 0 HE2 PHE A 20 68.931 -6.654 1.364 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.020 -5.332 2.232 1.00 2.67 H new ATOM 325 N LYS A 21 66.142 -6.964 -5.897 1.00 0.53 N ATOM 326 CA LYS A 21 65.665 -6.423 -7.203 1.00 0.53 C ATOM 327 C LYS A 21 64.196 -6.788 -7.422 1.00 0.50 C ATOM 328 O LYS A 21 63.393 -5.963 -7.811 1.00 0.63 O ATOM 329 CB LYS A 21 66.547 -7.098 -8.254 1.00 0.61 C ATOM 330 CG LYS A 21 66.314 -6.441 -9.615 1.00 0.68 C ATOM 331 CD LYS A 21 67.456 -6.812 -10.563 1.00 1.26 C ATOM 332 CE LYS A 21 68.476 -5.673 -10.601 1.00 1.85 C ATOM 333 NZ LYS A 21 69.234 -5.879 -11.866 1.00 1.94 N ATOM 0 H LYS A 21 66.917 -7.624 -5.959 1.00 0.53 H new ATOM 0 HA LYS A 21 65.732 -5.336 -7.250 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.596 -7.013 -7.972 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.317 -8.162 -8.308 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.361 -6.769 -10.031 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.257 -5.358 -9.503 1.00 0.68 H new ATOM 0 HD2 LYS A 21 67.935 -7.733 -10.230 1.00 1.26 H new ATOM 0 HD3 LYS A 21 67.066 -6.999 -11.564 1.00 1.26 H new ATOM 0 HE2 LYS A 21 67.983 -4.701 -10.590 1.00 1.85 H new ATOM 0 HE3 LYS A 21 69.137 -5.705 -9.735 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 69.954 -5.135 -11.964 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 69.698 -6.810 -11.845 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 68.580 -5.836 -12.673 1.00 1.94 H new ATOM 347 N ALA A 22 63.837 -8.018 -7.177 1.00 0.51 N ATOM 348 CA ALA A 22 62.419 -8.433 -7.374 1.00 0.60 C ATOM 349 C ALA A 22 61.486 -7.550 -6.541 1.00 0.51 C ATOM 350 O ALA A 22 60.297 -7.486 -6.785 1.00 0.50 O ATOM 351 CB ALA A 22 62.361 -9.883 -6.891 1.00 0.76 C ATOM 0 H ALA A 22 64.463 -8.753 -6.849 1.00 0.51 H new ATOM 0 HA ALA A 22 62.101 -8.336 -8.412 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.346 -10.264 -7.003 1.00 0.76 H new ATOM 0 HB2 ALA A 22 63.044 -10.491 -7.483 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.651 -9.929 -5.841 1.00 0.76 H new ATOM 357 N ALA A 23 62.012 -6.869 -5.558 1.00 0.51 N ATOM 358 CA ALA A 23 61.147 -5.993 -4.712 1.00 0.47 C ATOM 359 C ALA A 23 61.423 -4.517 -5.011 1.00 0.43 C ATOM 360 O ALA A 23 60.513 -3.725 -5.161 1.00 0.46 O ATOM 361 CB ALA A 23 61.536 -6.325 -3.272 1.00 0.58 C ATOM 0 H ALA A 23 63.000 -6.880 -5.304 1.00 0.51 H new ATOM 0 HA ALA A 23 60.087 -6.161 -4.901 1.00 0.47 H new ATOM 0 HB1 ALA A 23 60.943 -5.720 -2.586 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.349 -7.381 -3.079 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.594 -6.110 -3.122 1.00 0.58 H new ATOM 367 N PHE A 24 62.669 -4.139 -5.090 1.00 0.54 N ATOM 368 CA PHE A 24 63.000 -2.713 -5.371 1.00 0.56 C ATOM 369 C PHE A 24 62.419 -2.285 -6.722 1.00 0.56 C ATOM 370 O PHE A 24 61.880 -1.206 -6.863 1.00 0.60 O ATOM 371 CB PHE A 24 64.526 -2.665 -5.402 1.00 0.66 C ATOM 372 CG PHE A 24 64.979 -1.320 -5.916 1.00 0.60 C ATOM 373 CD1 PHE A 24 64.859 -0.185 -5.107 1.00 1.45 C ATOM 374 CD2 PHE A 24 65.521 -1.210 -7.202 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.281 1.062 -5.584 1.00 1.61 C ATOM 376 CE2 PHE A 24 65.943 0.036 -7.678 1.00 1.24 C ATOM 377 CZ PHE A 24 65.823 1.173 -6.870 1.00 0.94 C ATOM 0 H PHE A 24 63.473 -4.756 -4.972 1.00 0.54 H new ATOM 0 HA PHE A 24 62.584 -2.037 -4.624 1.00 0.56 H new ATOM 0 HB2 PHE A 24 64.926 -2.837 -4.403 1.00 0.66 H new ATOM 0 HB3 PHE A 24 64.912 -3.459 -6.041 1.00 0.66 H new ATOM 0 HD1 PHE A 24 64.441 -0.271 -4.115 1.00 1.45 H new ATOM 0 HD2 PHE A 24 65.613 -2.086 -7.826 1.00 1.24 H new ATOM 0 HE1 PHE A 24 65.188 1.938 -4.960 1.00 1.61 H new ATOM 0 HE2 PHE A 24 66.362 0.121 -8.670 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.148 2.135 -7.238 1.00 0.94 H new ATOM 387 N ASP A 25 62.529 -3.122 -7.716 1.00 0.58 N ATOM 388 CA ASP A 25 61.988 -2.762 -9.058 1.00 0.64 C ATOM 389 C ASP A 25 60.463 -2.619 -8.998 1.00 0.66 C ATOM 390 O ASP A 25 59.840 -2.144 -9.927 1.00 0.76 O ATOM 391 CB ASP A 25 62.381 -3.926 -9.967 1.00 0.68 C ATOM 392 CG ASP A 25 63.642 -3.561 -10.750 1.00 1.05 C ATOM 393 OD1 ASP A 25 63.577 -2.632 -11.539 1.00 1.78 O ATOM 394 OD2 ASP A 25 64.651 -4.215 -10.549 1.00 1.58 O ATOM 0 H ASP A 25 62.970 -4.040 -7.658 1.00 0.58 H new ATOM 0 HA ASP A 25 62.380 -1.811 -9.418 1.00 0.64 H new ATOM 0 HB2 ASP A 25 62.557 -4.822 -9.372 1.00 0.68 H new ATOM 0 HB3 ASP A 25 61.567 -4.155 -10.655 1.00 0.68 H new ATOM 399 N ILE A 26 59.858 -3.029 -7.918 1.00 0.61 N ATOM 400 CA ILE A 26 58.374 -2.916 -7.808 1.00 0.67 C ATOM 401 C ILE A 26 57.972 -1.499 -7.389 1.00 0.73 C ATOM 402 O ILE A 26 56.823 -1.231 -7.101 1.00 0.99 O ATOM 403 CB ILE A 26 57.978 -3.920 -6.731 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.449 -5.317 -7.146 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.455 -3.914 -6.572 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.764 -6.369 -6.275 1.00 0.84 C ATOM 0 H ILE A 26 60.324 -3.437 -7.108 1.00 0.61 H new ATOM 0 HA ILE A 26 57.879 -3.116 -8.758 1.00 0.67 H new ATOM 0 HB ILE A 26 58.442 -3.649 -5.783 1.00 0.70 H new ATOM 0 HG12 ILE A 26 58.217 -5.493 -8.196 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.531 -5.393 -7.042 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.167 -4.630 -5.803 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.123 -2.917 -6.282 1.00 0.83 H new ATOM 0 HG23 ILE A 26 55.989 -4.190 -7.518 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.100 -7.362 -6.572 1.00 0.84 H new ATOM 0 HD12 ILE A 26 58.018 -6.197 -5.229 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.684 -6.299 -6.402 1.00 0.84 H new ATOM 418 N PHE A 27 58.905 -0.588 -7.351 1.00 0.57 N ATOM 419 CA PHE A 27 58.564 0.807 -6.948 1.00 0.63 C ATOM 420 C PHE A 27 59.432 1.810 -7.710 1.00 0.59 C ATOM 421 O PHE A 27 59.660 2.916 -7.261 1.00 0.67 O ATOM 422 CB PHE A 27 58.860 0.871 -5.450 1.00 0.70 C ATOM 423 CG PHE A 27 57.918 -0.051 -4.711 1.00 0.67 C ATOM 424 CD1 PHE A 27 58.258 -1.395 -4.525 1.00 1.44 C ATOM 425 CD2 PHE A 27 56.705 0.441 -4.214 1.00 1.17 C ATOM 426 CE1 PHE A 27 57.385 -2.249 -3.841 1.00 1.65 C ATOM 427 CE2 PHE A 27 55.832 -0.413 -3.530 1.00 1.20 C ATOM 428 CZ PHE A 27 56.172 -1.759 -3.344 1.00 1.09 C ATOM 0 H PHE A 27 59.886 -0.748 -7.581 1.00 0.57 H new ATOM 0 HA PHE A 27 57.526 1.056 -7.170 1.00 0.63 H new ATOM 0 HB2 PHE A 27 59.893 0.581 -5.260 1.00 0.70 H new ATOM 0 HB3 PHE A 27 58.744 1.893 -5.089 1.00 0.70 H new ATOM 0 HD1 PHE A 27 59.194 -1.774 -4.909 1.00 1.44 H new ATOM 0 HD2 PHE A 27 56.443 1.479 -4.358 1.00 1.17 H new ATOM 0 HE1 PHE A 27 57.648 -3.287 -3.697 1.00 1.65 H new ATOM 0 HE2 PHE A 27 54.896 -0.034 -3.146 1.00 1.20 H new ATOM 0 HZ PHE A 27 55.498 -2.418 -2.817 1.00 1.09 H new ATOM 438 N VAL A 28 59.917 1.436 -8.863 1.00 0.58 N ATOM 439 CA VAL A 28 60.765 2.373 -9.653 1.00 0.59 C ATOM 440 C VAL A 28 59.926 3.057 -10.733 1.00 0.64 C ATOM 441 O VAL A 28 60.426 3.443 -11.771 1.00 0.73 O ATOM 442 CB VAL A 28 61.839 1.496 -10.290 1.00 0.60 C ATOM 443 CG1 VAL A 28 62.754 2.365 -11.155 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.665 0.822 -9.192 1.00 1.37 C ATOM 0 H VAL A 28 59.763 0.523 -9.291 1.00 0.58 H new ATOM 0 HA VAL A 28 61.196 3.160 -9.035 1.00 0.59 H new ATOM 0 HB VAL A 28 61.367 0.733 -10.909 1.00 0.60 H new ATOM 0 HG11 VAL A 28 63.523 1.742 -11.612 1.00 1.41 H new ATOM 0 HG12 VAL A 28 62.166 2.847 -11.936 1.00 1.41 H new ATOM 0 HG13 VAL A 28 63.226 3.127 -10.534 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.432 0.195 -9.647 1.00 1.37 H new ATOM 0 HG22 VAL A 28 63.139 1.584 -8.573 1.00 1.37 H new ATOM 0 HG23 VAL A 28 62.013 0.206 -8.573 1.00 1.37 H new ATOM 454 N LEU A 29 58.653 3.204 -10.498 1.00 0.75 N ATOM 455 CA LEU A 29 57.775 3.858 -11.508 1.00 0.91 C ATOM 456 C LEU A 29 58.482 5.070 -12.121 1.00 1.10 C ATOM 457 O LEU A 29 58.693 6.080 -11.482 1.00 1.54 O ATOM 458 CB LEU A 29 56.507 4.266 -10.743 1.00 1.17 C ATOM 459 CG LEU A 29 56.765 5.507 -9.877 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.546 5.767 -8.991 1.00 2.09 C ATOM 461 CD2 LEU A 29 57.991 5.275 -8.988 1.00 1.73 C ATOM 0 H LEU A 29 58.181 2.899 -9.647 1.00 0.75 H new ATOM 0 HA LEU A 29 57.533 3.196 -12.339 1.00 0.91 H new ATOM 0 HB2 LEU A 29 55.702 4.471 -11.449 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.176 3.440 -10.113 1.00 1.17 H new ATOM 0 HG LEU A 29 56.944 6.365 -10.524 1.00 1.49 H new ATOM 0 HD11 LEU A 29 55.726 6.648 -8.374 1.00 2.09 H new ATOM 0 HD12 LEU A 29 54.670 5.935 -9.618 1.00 2.09 H new ATOM 0 HD13 LEU A 29 55.372 4.904 -8.349 1.00 2.09 H new ATOM 0 HD21 LEU A 29 58.169 6.159 -8.376 1.00 1.73 H new ATOM 0 HD22 LEU A 29 57.814 4.415 -8.341 1.00 1.73 H new ATOM 0 HD23 LEU A 29 58.863 5.085 -9.613 1.00 1.73 H new ATOM 473 N GLY A 30 58.861 4.963 -13.359 1.00 1.47 N ATOM 474 CA GLY A 30 59.565 6.093 -14.027 1.00 1.89 C ATOM 475 C GLY A 30 60.903 6.338 -13.329 1.00 1.94 C ATOM 476 O GLY A 30 61.776 5.493 -13.324 1.00 2.46 O ATOM 0 H GLY A 30 58.714 4.139 -13.942 1.00 1.47 H new ATOM 0 HA2 GLY A 30 59.728 5.864 -15.080 1.00 1.89 H new ATOM 0 HA3 GLY A 30 58.951 6.993 -13.988 1.00 1.89 H new ATOM 480 N ALA A 31 61.074 7.489 -12.738 1.00 1.89 N ATOM 481 CA ALA A 31 62.357 7.782 -12.040 1.00 2.14 C ATOM 482 C ALA A 31 63.507 7.836 -13.049 1.00 2.28 C ATOM 483 O ALA A 31 63.441 7.249 -14.111 1.00 2.46 O ATOM 484 CB ALA A 31 62.552 6.622 -11.064 1.00 1.97 C ATOM 0 H ALA A 31 60.382 8.238 -12.708 1.00 1.89 H new ATOM 0 HA ALA A 31 62.339 8.744 -11.529 1.00 2.14 H new ATOM 0 HB1 ALA A 31 63.480 6.765 -10.510 1.00 1.97 H new ATOM 0 HB2 ALA A 31 61.714 6.588 -10.367 1.00 1.97 H new ATOM 0 HB3 ALA A 31 62.601 5.685 -11.618 1.00 1.97 H new ATOM 490 N GLU A 32 64.556 8.539 -12.726 1.00 2.73 N ATOM 491 CA GLU A 32 65.711 8.636 -13.664 1.00 2.98 C ATOM 492 C GLU A 32 66.007 7.270 -14.291 1.00 2.33 C ATOM 493 O GLU A 32 65.795 7.058 -15.468 1.00 2.34 O ATOM 494 CB GLU A 32 66.887 9.092 -12.800 1.00 3.71 C ATOM 495 CG GLU A 32 66.636 10.517 -12.304 1.00 4.48 C ATOM 496 CD GLU A 32 66.714 10.546 -10.777 1.00 5.14 C ATOM 497 OE1 GLU A 32 67.818 10.609 -10.261 1.00 5.38 O ATOM 498 OE2 GLU A 32 65.668 10.507 -10.150 1.00 5.71 O ATOM 0 H GLU A 32 64.664 9.052 -11.851 1.00 2.73 H new ATOM 0 HA GLU A 32 65.514 9.325 -14.485 1.00 2.98 H new ATOM 0 HB2 GLU A 32 67.012 8.418 -11.953 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.811 9.054 -13.376 1.00 3.71 H new ATOM 0 HG2 GLU A 32 67.374 11.197 -12.730 1.00 4.48 H new ATOM 0 HG3 GLU A 32 65.657 10.862 -12.635 1.00 4.48 H new ATOM 505 N ASP A 33 66.499 6.344 -13.514 1.00 2.13 N ATOM 506 CA ASP A 33 66.811 4.995 -14.068 1.00 2.25 C ATOM 507 C ASP A 33 67.010 3.987 -12.934 1.00 1.67 C ATOM 508 O ASP A 33 68.061 3.918 -12.329 1.00 2.00 O ATOM 509 CB ASP A 33 68.111 5.183 -14.851 1.00 3.20 C ATOM 510 CG ASP A 33 68.387 3.937 -15.693 1.00 3.87 C ATOM 511 OD1 ASP A 33 67.459 3.450 -16.318 1.00 4.16 O ATOM 512 OD2 ASP A 33 69.523 3.489 -15.698 1.00 4.49 O ATOM 0 H ASP A 33 66.698 6.463 -12.521 1.00 2.13 H new ATOM 0 HA ASP A 33 66.006 4.610 -14.695 1.00 2.25 H new ATOM 0 HB2 ASP A 33 68.036 6.060 -15.494 1.00 3.20 H new ATOM 0 HB3 ASP A 33 68.939 5.361 -14.164 1.00 3.20 H new ATOM 517 N GLY A 34 66.008 3.203 -12.640 1.00 1.10 N ATOM 518 CA GLY A 34 66.145 2.200 -11.545 1.00 1.18 C ATOM 519 C GLY A 34 66.230 2.922 -10.199 1.00 0.92 C ATOM 520 O GLY A 34 67.091 2.641 -9.388 1.00 1.03 O ATOM 0 H GLY A 34 65.103 3.213 -13.109 1.00 1.10 H new ATOM 0 HA2 GLY A 34 65.293 1.520 -11.552 1.00 1.18 H new ATOM 0 HA3 GLY A 34 67.038 1.594 -11.702 1.00 1.18 H new ATOM 524 N CYS A 35 65.346 3.849 -9.954 1.00 0.78 N ATOM 525 CA CYS A 35 65.378 4.588 -8.659 1.00 0.68 C ATOM 526 C CYS A 35 63.976 4.640 -8.047 1.00 0.69 C ATOM 527 O CYS A 35 62.982 4.551 -8.740 1.00 0.89 O ATOM 528 CB CYS A 35 65.858 5.995 -9.018 1.00 0.78 C ATOM 529 SG CYS A 35 67.340 5.882 -10.050 1.00 1.27 S ATOM 0 H CYS A 35 64.602 4.127 -10.594 1.00 0.78 H new ATOM 0 HA CYS A 35 66.028 4.110 -7.926 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.073 6.534 -9.548 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.076 6.559 -8.111 1.00 0.78 H new ATOM 0 HG CYS A 35 67.748 7.078 -10.357 1.00 1.27 H new ATOM 535 N ILE A 36 63.887 4.786 -6.753 1.00 0.57 N ATOM 536 CA ILE A 36 62.545 4.845 -6.104 1.00 0.57 C ATOM 537 C ILE A 36 62.396 6.148 -5.313 1.00 0.50 C ATOM 538 O ILE A 36 63.355 6.857 -5.080 1.00 0.60 O ATOM 539 CB ILE A 36 62.502 3.636 -5.168 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.552 3.803 -4.067 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.801 2.363 -5.962 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.294 2.782 -2.957 1.00 0.75 C ATOM 0 H ILE A 36 64.682 4.867 -6.119 1.00 0.57 H new ATOM 0 HA ILE A 36 61.733 4.823 -6.831 1.00 0.57 H new ATOM 0 HB ILE A 36 61.511 3.563 -4.720 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.552 3.664 -4.479 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.512 4.814 -3.662 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.770 1.502 -5.294 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.055 2.240 -6.747 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.791 2.438 -6.411 1.00 0.72 H new ATOM 0 HD11 ILE A 36 64.042 2.901 -2.173 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.300 2.943 -2.539 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.356 1.774 -3.368 1.00 0.75 H new ATOM 554 N SER A 37 61.199 6.470 -4.904 1.00 0.54 N ATOM 555 CA SER A 37 60.985 7.728 -4.132 1.00 0.50 C ATOM 556 C SER A 37 61.408 7.538 -2.673 1.00 0.48 C ATOM 557 O SER A 37 61.043 6.576 -2.030 1.00 0.60 O ATOM 558 CB SER A 37 59.482 7.993 -4.223 1.00 0.55 C ATOM 559 OG SER A 37 59.227 9.357 -3.915 1.00 1.02 O ATOM 0 H SER A 37 60.359 5.916 -5.071 1.00 0.54 H new ATOM 0 HA SER A 37 61.573 8.557 -4.525 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.120 7.760 -5.224 1.00 0.55 H new ATOM 0 HB3 SER A 37 58.944 7.345 -3.531 1.00 0.55 H new ATOM 0 HG SER A 37 58.537 9.705 -4.517 1.00 1.02 H new ATOM 565 N THR A 38 62.176 8.451 -2.144 1.00 0.48 N ATOM 566 CA THR A 38 62.621 8.321 -0.728 1.00 0.53 C ATOM 567 C THR A 38 61.426 8.022 0.182 1.00 0.53 C ATOM 568 O THR A 38 61.555 7.368 1.197 1.00 0.59 O ATOM 569 CB THR A 38 63.230 9.680 -0.378 1.00 0.64 C ATOM 570 OG1 THR A 38 62.437 10.713 -0.949 1.00 0.62 O ATOM 571 CG2 THR A 38 64.653 9.760 -0.932 1.00 0.85 C ATOM 0 H THR A 38 62.514 9.281 -2.631 1.00 0.48 H new ATOM 0 HA THR A 38 63.332 7.506 -0.595 1.00 0.53 H new ATOM 0 HB THR A 38 63.257 9.800 0.705 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.766 10.918 -1.849 1.00 0.62 H new ATOM 0 HG21 THR A 38 65.087 10.728 -0.683 1.00 0.85 H new ATOM 0 HG22 THR A 38 65.259 8.967 -0.494 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.629 9.642 -2.015 1.00 0.85 H new ATOM 579 N LYS A 39 60.265 8.503 -0.169 1.00 0.60 N ATOM 580 CA LYS A 39 59.065 8.252 0.681 1.00 0.73 C ATOM 581 C LYS A 39 58.437 6.892 0.352 1.00 0.66 C ATOM 582 O LYS A 39 57.377 6.559 0.842 1.00 0.87 O ATOM 583 CB LYS A 39 58.097 9.387 0.343 1.00 0.90 C ATOM 584 CG LYS A 39 57.529 9.178 -1.062 1.00 1.78 C ATOM 585 CD LYS A 39 56.003 9.105 -0.988 1.00 2.12 C ATOM 586 CE LYS A 39 55.397 9.963 -2.101 1.00 2.70 C ATOM 587 NZ LYS A 39 55.759 9.262 -3.365 1.00 2.96 N ATOM 0 H LYS A 39 60.095 9.059 -1.007 1.00 0.60 H new ATOM 0 HA LYS A 39 59.316 8.227 1.741 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.288 9.417 1.072 1.00 0.90 H new ATOM 0 HB3 LYS A 39 58.612 10.346 0.399 1.00 0.90 H new ATOM 0 HG2 LYS A 39 57.834 9.996 -1.715 1.00 1.78 H new ATOM 0 HG3 LYS A 39 57.927 8.260 -1.494 1.00 1.78 H new ATOM 0 HD2 LYS A 39 55.672 8.071 -1.090 1.00 2.12 H new ATOM 0 HD3 LYS A 39 55.658 9.456 -0.015 1.00 2.12 H new ATOM 0 HE2 LYS A 39 54.316 10.047 -1.991 1.00 2.70 H new ATOM 0 HE3 LYS A 39 55.799 10.976 -2.082 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 55.156 9.608 -4.139 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 56.756 9.450 -3.593 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 55.618 8.238 -3.247 1.00 2.96 H new ATOM 601 N GLU A 40 59.076 6.102 -0.470 1.00 0.52 N ATOM 602 CA GLU A 40 58.495 4.772 -0.812 1.00 0.56 C ATOM 603 C GLU A 40 59.384 3.642 -0.276 1.00 0.52 C ATOM 604 O GLU A 40 58.902 2.603 0.129 1.00 0.59 O ATOM 605 CB GLU A 40 58.414 4.748 -2.347 1.00 0.71 C ATOM 606 CG GLU A 40 59.720 4.218 -2.949 1.00 1.06 C ATOM 607 CD GLU A 40 59.712 2.689 -2.926 1.00 1.41 C ATOM 608 OE1 GLU A 40 58.736 2.128 -2.455 1.00 2.23 O ATOM 609 OE2 GLU A 40 60.680 2.105 -3.382 1.00 1.60 O ATOM 0 H GLU A 40 59.968 6.318 -0.916 1.00 0.52 H new ATOM 0 HA GLU A 40 57.513 4.622 -0.362 1.00 0.56 H new ATOM 0 HB2 GLU A 40 57.581 4.120 -2.663 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.216 5.752 -2.722 1.00 0.71 H new ATOM 0 HG2 GLU A 40 59.832 4.576 -3.973 1.00 1.06 H new ATOM 0 HG3 GLU A 40 60.572 4.596 -2.384 1.00 1.06 H new ATOM 616 N LEU A 41 60.675 3.836 -0.265 1.00 0.51 N ATOM 617 CA LEU A 41 61.578 2.766 0.252 1.00 0.54 C ATOM 618 C LEU A 41 61.101 2.302 1.630 1.00 0.56 C ATOM 619 O LEU A 41 61.416 1.216 2.072 1.00 0.70 O ATOM 620 CB LEU A 41 62.966 3.407 0.345 1.00 0.62 C ATOM 621 CG LEU A 41 62.883 4.736 1.099 1.00 0.64 C ATOM 622 CD1 LEU A 41 63.102 4.496 2.592 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.968 5.680 0.579 1.00 1.40 C ATOM 0 H LEU A 41 61.142 4.683 -0.589 1.00 0.51 H new ATOM 0 HA LEU A 41 61.589 1.889 -0.396 1.00 0.54 H new ATOM 0 HB2 LEU A 41 63.653 2.732 0.856 1.00 0.62 H new ATOM 0 HB3 LEU A 41 63.366 3.572 -0.655 1.00 0.62 H new ATOM 0 HG LEU A 41 61.899 5.179 0.942 1.00 0.64 H new ATOM 0 HD11 LEU A 41 63.042 5.445 3.126 1.00 1.18 H new ATOM 0 HD12 LEU A 41 62.335 3.819 2.968 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.085 4.053 2.749 1.00 1.18 H new ATOM 0 HD21 LEU A 41 63.912 6.628 1.114 1.00 1.40 H new ATOM 0 HD22 LEU A 41 64.948 5.231 0.738 1.00 1.40 H new ATOM 0 HD23 LEU A 41 63.818 5.855 -0.486 1.00 1.40 H new ATOM 635 N GLY A 42 60.337 3.114 2.309 1.00 0.57 N ATOM 636 CA GLY A 42 59.834 2.712 3.652 1.00 0.60 C ATOM 637 C GLY A 42 58.978 1.454 3.508 1.00 0.55 C ATOM 638 O GLY A 42 59.219 0.449 4.148 1.00 0.57 O ATOM 0 H GLY A 42 60.040 4.037 1.992 1.00 0.57 H new ATOM 0 HA2 GLY A 42 60.670 2.523 4.326 1.00 0.60 H new ATOM 0 HA3 GLY A 42 59.247 3.519 4.091 1.00 0.60 H new ATOM 642 N LYS A 43 57.984 1.498 2.664 1.00 0.57 N ATOM 643 CA LYS A 43 57.116 0.301 2.470 1.00 0.58 C ATOM 644 C LYS A 43 57.944 -0.852 1.895 1.00 0.56 C ATOM 645 O LYS A 43 57.730 -2.005 2.216 1.00 0.60 O ATOM 646 CB LYS A 43 56.048 0.744 1.470 1.00 0.65 C ATOM 647 CG LYS A 43 55.150 1.801 2.114 1.00 0.99 C ATOM 648 CD LYS A 43 54.957 2.968 1.143 1.00 1.28 C ATOM 649 CE LYS A 43 53.616 3.652 1.425 1.00 1.53 C ATOM 650 NZ LYS A 43 53.092 4.034 0.085 1.00 1.86 N ATOM 0 H LYS A 43 57.735 2.311 2.100 1.00 0.57 H new ATOM 0 HA LYS A 43 56.676 -0.051 3.403 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.519 1.149 0.575 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.451 -0.113 1.156 1.00 0.65 H new ATOM 0 HG2 LYS A 43 54.185 1.365 2.372 1.00 0.99 H new ATOM 0 HG3 LYS A 43 55.597 2.157 3.042 1.00 0.99 H new ATOM 0 HD2 LYS A 43 55.772 3.684 1.251 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.984 2.607 0.115 1.00 1.28 H new ATOM 0 HE2 LYS A 43 52.930 2.980 1.940 1.00 1.53 H new ATOM 0 HE3 LYS A 43 53.745 4.526 2.063 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 52.173 4.509 0.194 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 53.763 4.679 -0.379 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 52.973 3.181 -0.498 1.00 1.86 H new ATOM 664 N VAL A 44 58.887 -0.546 1.048 1.00 0.54 N ATOM 665 CA VAL A 44 59.734 -1.617 0.450 1.00 0.56 C ATOM 666 C VAL A 44 60.672 -2.201 1.511 1.00 0.59 C ATOM 667 O VAL A 44 61.090 -3.339 1.426 1.00 0.57 O ATOM 668 CB VAL A 44 60.527 -0.912 -0.653 1.00 0.59 C ATOM 669 CG1 VAL A 44 61.757 -1.743 -1.021 1.00 1.36 C ATOM 670 CG2 VAL A 44 59.641 -0.747 -1.890 1.00 1.36 C ATOM 0 H VAL A 44 59.109 0.402 0.743 1.00 0.54 H new ATOM 0 HA VAL A 44 59.148 -2.449 0.061 1.00 0.56 H new ATOM 0 HB VAL A 44 60.847 0.067 -0.295 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.317 -1.236 -1.807 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.391 -1.863 -0.143 1.00 1.36 H new ATOM 0 HG13 VAL A 44 61.441 -2.724 -1.376 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.204 -0.245 -2.677 1.00 1.36 H new ATOM 0 HG22 VAL A 44 59.321 -1.728 -2.242 1.00 1.36 H new ATOM 0 HG23 VAL A 44 58.765 -0.151 -1.634 1.00 1.36 H new ATOM 680 N MET A 45 61.005 -1.429 2.510 1.00 0.74 N ATOM 681 CA MET A 45 61.915 -1.940 3.575 1.00 0.84 C ATOM 682 C MET A 45 61.170 -2.930 4.476 1.00 0.86 C ATOM 683 O MET A 45 61.643 -4.016 4.743 1.00 0.89 O ATOM 684 CB MET A 45 62.329 -0.701 4.369 1.00 0.96 C ATOM 685 CG MET A 45 63.663 -0.175 3.835 1.00 1.12 C ATOM 686 SD MET A 45 65.002 -0.708 4.929 1.00 1.48 S ATOM 687 CE MET A 45 65.296 0.891 5.725 1.00 0.73 C ATOM 0 H MET A 45 60.687 -0.468 2.635 1.00 0.74 H new ATOM 0 HA MET A 45 62.776 -2.468 3.165 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.563 0.070 4.286 1.00 0.96 H new ATOM 0 HB3 MET A 45 62.420 -0.948 5.427 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.835 -0.547 2.825 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.639 0.913 3.775 1.00 1.12 H new ATOM 0 HE1 MET A 45 65.467 0.741 6.791 1.00 0.73 H new ATOM 0 HE2 MET A 45 66.172 1.363 5.280 1.00 0.73 H new ATOM 0 HE3 MET A 45 64.427 1.533 5.584 1.00 0.73 H new ATOM 697 N ARG A 46 60.011 -2.562 4.946 1.00 0.94 N ATOM 698 CA ARG A 46 59.238 -3.482 5.829 1.00 1.04 C ATOM 699 C ARG A 46 58.652 -4.632 5.006 1.00 1.00 C ATOM 700 O ARG A 46 58.295 -5.667 5.535 1.00 1.04 O ATOM 701 CB ARG A 46 58.121 -2.620 6.420 1.00 1.21 C ATOM 702 CG ARG A 46 57.079 -2.321 5.340 1.00 1.04 C ATOM 703 CD ARG A 46 56.006 -1.390 5.909 1.00 1.77 C ATOM 704 NE ARG A 46 55.271 -2.215 6.908 1.00 2.29 N ATOM 705 CZ ARG A 46 55.084 -1.762 8.118 1.00 2.76 C ATOM 706 NH1 ARG A 46 56.026 -1.881 9.013 1.00 3.45 N ATOM 707 NH2 ARG A 46 53.954 -1.189 8.431 1.00 3.10 N ATOM 0 H ARG A 46 59.565 -1.664 4.757 1.00 0.94 H new ATOM 0 HA ARG A 46 59.859 -3.930 6.605 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.653 -3.137 7.258 1.00 1.21 H new ATOM 0 HB3 ARG A 46 58.533 -1.689 6.810 1.00 1.21 H new ATOM 0 HG2 ARG A 46 57.557 -1.858 4.477 1.00 1.04 H new ATOM 0 HG3 ARG A 46 56.624 -3.248 4.992 1.00 1.04 H new ATOM 0 HD2 ARG A 46 56.452 -0.511 6.374 1.00 1.77 H new ATOM 0 HD3 ARG A 46 55.339 -1.031 5.125 1.00 1.77 H new ATOM 0 HE ARG A 46 54.914 -3.134 6.647 1.00 2.29 H new ATOM 0 HH11 ARG A 46 56.909 -2.328 8.767 1.00 3.45 H new ATOM 0 HH12 ARG A 46 55.879 -1.527 9.958 1.00 3.45 H new ATOM 0 HH21 ARG A 46 53.218 -1.096 7.731 1.00 3.10 H new ATOM 0 HH22 ARG A 46 53.806 -0.835 9.376 1.00 3.10 H new ATOM 721 N MET A 47 58.552 -4.461 3.717 1.00 0.98 N ATOM 722 CA MET A 47 57.992 -5.545 2.861 1.00 1.04 C ATOM 723 C MET A 47 58.886 -6.787 2.934 1.00 0.99 C ATOM 724 O MET A 47 58.455 -7.890 2.663 1.00 1.07 O ATOM 725 CB MET A 47 57.985 -4.970 1.445 1.00 1.19 C ATOM 726 CG MET A 47 56.641 -4.291 1.175 1.00 1.37 C ATOM 727 SD MET A 47 55.571 -5.420 0.248 1.00 1.89 S ATOM 728 CE MET A 47 55.687 -4.579 -1.351 1.00 1.30 C ATOM 0 H MET A 47 58.834 -3.617 3.219 1.00 0.98 H new ATOM 0 HA MET A 47 56.995 -5.851 3.179 1.00 1.04 H new ATOM 0 HB2 MET A 47 58.797 -4.252 1.329 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.156 -5.764 0.718 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.166 -4.013 2.116 1.00 1.37 H new ATOM 0 HG3 MET A 47 56.793 -3.371 0.611 1.00 1.37 H new ATOM 0 HE1 MET A 47 55.599 -5.311 -2.154 1.00 1.30 H new ATOM 0 HE2 MET A 47 54.883 -3.848 -1.437 1.00 1.30 H new ATOM 0 HE3 MET A 47 56.649 -4.071 -1.426 1.00 1.30 H new ATOM 738 N LEU A 48 60.127 -6.614 3.300 1.00 0.93 N ATOM 739 CA LEU A 48 61.047 -7.784 3.392 1.00 0.98 C ATOM 740 C LEU A 48 61.031 -8.359 4.811 1.00 1.32 C ATOM 741 O LEU A 48 61.222 -9.541 5.015 1.00 1.80 O ATOM 742 CB LEU A 48 62.431 -7.227 3.055 1.00 1.21 C ATOM 743 CG LEU A 48 62.816 -7.639 1.633 1.00 1.28 C ATOM 744 CD1 LEU A 48 62.341 -6.571 0.645 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.337 -7.777 1.539 1.00 1.86 C ATOM 0 H LEU A 48 60.543 -5.714 3.539 1.00 0.93 H new ATOM 0 HA LEU A 48 60.757 -8.591 2.719 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.428 -6.140 3.142 1.00 1.21 H new ATOM 0 HB3 LEU A 48 63.168 -7.602 3.765 1.00 1.21 H new ATOM 0 HG LEU A 48 62.346 -8.592 1.391 1.00 1.28 H new ATOM 0 HD11 LEU A 48 62.615 -6.865 -0.368 1.00 2.11 H new ATOM 0 HD12 LEU A 48 61.258 -6.469 0.712 1.00 2.11 H new ATOM 0 HD13 LEU A 48 62.811 -5.618 0.886 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.614 -8.071 0.526 1.00 1.86 H new ATOM 0 HD22 LEU A 48 64.805 -6.823 1.781 1.00 1.86 H new ATOM 0 HD23 LEU A 48 64.678 -8.536 2.243 1.00 1.86 H new ATOM 757 N GLY A 49 60.805 -7.530 5.794 1.00 1.36 N ATOM 758 CA GLY A 49 60.777 -8.028 7.198 1.00 1.95 C ATOM 759 C GLY A 49 61.476 -7.019 8.111 1.00 1.43 C ATOM 760 O GLY A 49 62.265 -7.381 8.962 1.00 1.92 O ATOM 0 H GLY A 49 60.639 -6.530 5.685 1.00 1.36 H new ATOM 0 HA2 GLY A 49 59.747 -8.175 7.522 1.00 1.95 H new ATOM 0 HA3 GLY A 49 61.273 -8.997 7.262 1.00 1.95 H new ATOM 764 N GLN A 50 61.194 -5.757 7.942 1.00 1.21 N ATOM 765 CA GLN A 50 61.843 -4.726 8.802 1.00 1.01 C ATOM 766 C GLN A 50 60.788 -3.772 9.371 1.00 1.02 C ATOM 767 O GLN A 50 59.871 -3.364 8.686 1.00 1.23 O ATOM 768 CB GLN A 50 62.796 -3.977 7.870 1.00 1.43 C ATOM 769 CG GLN A 50 64.084 -4.786 7.700 1.00 1.58 C ATOM 770 CD GLN A 50 64.055 -5.516 6.356 1.00 2.45 C ATOM 771 OE1 GLN A 50 63.957 -6.726 6.311 1.00 3.08 O ATOM 772 NE2 GLN A 50 64.138 -4.827 5.251 1.00 3.14 N ATOM 0 H GLN A 50 60.543 -5.394 7.246 1.00 1.21 H new ATOM 0 HA GLN A 50 62.365 -5.165 9.652 1.00 1.01 H new ATOM 0 HB2 GLN A 50 62.323 -3.818 6.901 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.023 -2.993 8.279 1.00 1.43 H new ATOM 0 HG2 GLN A 50 64.950 -4.126 7.748 1.00 1.58 H new ATOM 0 HG3 GLN A 50 64.185 -5.504 8.514 1.00 1.58 H new ATOM 0 HE21 GLN A 50 64.220 -3.811 5.288 1.00 3.14 H new ATOM 0 HE22 GLN A 50 64.121 -5.304 4.350 1.00 3.14 H new ATOM 781 N ASN A 51 60.909 -3.414 10.620 1.00 0.98 N ATOM 782 CA ASN A 51 59.912 -2.489 11.232 1.00 1.08 C ATOM 783 C ASN A 51 60.614 -1.476 12.140 1.00 0.93 C ATOM 784 O ASN A 51 60.273 -1.339 13.298 1.00 1.15 O ATOM 785 CB ASN A 51 58.986 -3.390 12.050 1.00 1.52 C ATOM 786 CG ASN A 51 58.182 -4.285 11.106 1.00 1.82 C ATOM 787 OD1 ASN A 51 57.088 -3.938 10.706 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.680 -5.433 10.732 1.00 2.47 N ATOM 0 H ASN A 51 61.655 -3.722 11.244 1.00 0.98 H new ATOM 0 HA ASN A 51 59.367 -1.916 10.482 1.00 1.08 H new ATOM 0 HB2 ASN A 51 59.570 -4.001 12.738 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.312 -2.784 12.655 1.00 1.52 H new ATOM 0 HD21 ASN A 51 58.151 -6.038 10.104 1.00 2.47 H new ATOM 0 HD22 ASN A 51 59.598 -5.724 11.068 1.00 2.47 H new ATOM 795 N PRO A 52 61.578 -0.798 11.579 1.00 0.72 N ATOM 796 CA PRO A 52 62.342 0.216 12.344 1.00 0.80 C ATOM 797 C PRO A 52 61.488 1.466 12.576 1.00 0.80 C ATOM 798 O PRO A 52 60.786 1.574 13.562 1.00 0.80 O ATOM 799 CB PRO A 52 63.531 0.526 11.439 1.00 0.85 C ATOM 800 CG PRO A 52 63.069 0.185 10.058 1.00 0.79 C ATOM 801 CD PRO A 52 62.042 -0.912 10.192 1.00 0.71 C ATOM 0 HA PRO A 52 62.645 -0.130 13.332 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.818 1.575 11.511 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.404 -0.063 11.719 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.638 1.059 9.569 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.906 -0.144 9.442 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.223 -0.780 9.485 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.477 -1.892 9.996 1.00 0.71 H new ATOM 809 N THR A 53 61.539 2.409 11.675 1.00 0.87 N ATOM 810 CA THR A 53 60.727 3.648 11.849 1.00 0.92 C ATOM 811 C THR A 53 60.945 4.597 10.668 1.00 0.82 C ATOM 812 O THR A 53 61.987 4.583 10.044 1.00 0.76 O ATOM 813 CB THR A 53 61.238 4.277 13.146 1.00 1.08 C ATOM 814 OG1 THR A 53 60.630 5.548 13.325 1.00 1.26 O ATOM 815 CG2 THR A 53 62.757 4.441 13.073 1.00 1.54 C ATOM 0 H THR A 53 62.106 2.376 10.828 1.00 0.87 H new ATOM 0 HA THR A 53 59.658 3.438 11.891 1.00 0.92 H new ATOM 0 HB THR A 53 60.986 3.631 13.987 1.00 1.08 H new ATOM 0 HG1 THR A 53 60.955 5.952 14.157 1.00 1.26 H new ATOM 0 HG21 THR A 53 63.119 4.889 13.998 1.00 1.54 H new ATOM 0 HG22 THR A 53 63.222 3.465 12.936 1.00 1.54 H new ATOM 0 HG23 THR A 53 63.013 5.086 12.232 1.00 1.54 H new ATOM 823 N PRO A 54 59.944 5.393 10.404 1.00 0.82 N ATOM 824 CA PRO A 54 60.016 6.365 9.288 1.00 0.75 C ATOM 825 C PRO A 54 60.930 7.537 9.655 1.00 0.73 C ATOM 826 O PRO A 54 61.399 8.263 8.801 1.00 0.69 O ATOM 827 CB PRO A 54 58.572 6.832 9.128 1.00 0.83 C ATOM 828 CG PRO A 54 57.939 6.609 10.466 1.00 0.94 C ATOM 829 CD PRO A 54 58.663 5.458 11.116 1.00 0.93 C ATOM 0 HA PRO A 54 60.426 5.937 8.373 1.00 0.75 H new ATOM 0 HB2 PRO A 54 58.527 7.883 8.841 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.059 6.267 8.350 1.00 0.83 H new ATOM 0 HG2 PRO A 54 58.013 7.506 11.081 1.00 0.94 H new ATOM 0 HG3 PRO A 54 56.878 6.384 10.357 1.00 0.94 H new ATOM 0 HD2 PRO A 54 58.808 5.630 12.183 1.00 0.93 H new ATOM 0 HD3 PRO A 54 58.104 4.528 11.016 1.00 0.93 H new ATOM 837 N GLU A 55 61.185 7.729 10.920 1.00 0.85 N ATOM 838 CA GLU A 55 62.068 8.856 11.342 1.00 0.87 C ATOM 839 C GLU A 55 63.530 8.533 11.024 1.00 0.84 C ATOM 840 O GLU A 55 64.365 9.413 10.932 1.00 0.82 O ATOM 841 CB GLU A 55 61.861 8.976 12.852 1.00 1.02 C ATOM 842 CG GLU A 55 62.711 10.127 13.395 1.00 1.48 C ATOM 843 CD GLU A 55 63.561 9.626 14.564 1.00 2.02 C ATOM 844 OE1 GLU A 55 63.045 9.579 15.668 1.00 2.53 O ATOM 845 OE2 GLU A 55 64.714 9.301 14.335 1.00 2.57 O ATOM 0 H GLU A 55 60.821 7.155 11.680 1.00 0.85 H new ATOM 0 HA GLU A 55 61.829 9.784 10.822 1.00 0.87 H new ATOM 0 HB2 GLU A 55 60.808 9.152 13.072 1.00 1.02 H new ATOM 0 HB3 GLU A 55 62.138 8.043 13.343 1.00 1.02 H new ATOM 0 HG2 GLU A 55 63.353 10.522 12.608 1.00 1.48 H new ATOM 0 HG3 GLU A 55 62.069 10.944 13.723 1.00 1.48 H new ATOM 852 N GLU A 56 63.849 7.280 10.857 1.00 0.88 N ATOM 853 CA GLU A 56 65.259 6.903 10.546 1.00 0.91 C ATOM 854 C GLU A 56 65.508 6.982 9.038 1.00 0.80 C ATOM 855 O GLU A 56 66.433 7.626 8.585 1.00 0.81 O ATOM 856 CB GLU A 56 65.403 5.463 11.039 1.00 1.00 C ATOM 857 CG GLU A 56 66.425 5.411 12.175 1.00 1.44 C ATOM 858 CD GLU A 56 66.149 4.192 13.056 1.00 1.39 C ATOM 859 OE1 GLU A 56 66.073 3.101 12.515 1.00 2.00 O ATOM 860 OE2 GLU A 56 66.019 4.369 14.256 1.00 1.79 O ATOM 0 H GLU A 56 63.195 6.500 10.922 1.00 0.88 H new ATOM 0 HA GLU A 56 65.978 7.570 11.021 1.00 0.91 H new ATOM 0 HB2 GLU A 56 64.440 5.088 11.385 1.00 1.00 H new ATOM 0 HB3 GLU A 56 65.721 4.817 10.220 1.00 1.00 H new ATOM 0 HG2 GLU A 56 67.435 5.357 11.768 1.00 1.44 H new ATOM 0 HG3 GLU A 56 66.370 6.323 12.770 1.00 1.44 H new ATOM 867 N LEU A 57 64.690 6.329 8.258 1.00 0.75 N ATOM 868 CA LEU A 57 64.881 6.365 6.780 1.00 0.70 C ATOM 869 C LEU A 57 65.163 7.797 6.317 1.00 0.67 C ATOM 870 O LEU A 57 66.128 8.057 5.625 1.00 0.71 O ATOM 871 CB LEU A 57 63.559 5.864 6.199 1.00 0.69 C ATOM 872 CG LEU A 57 63.579 4.338 6.127 1.00 1.00 C ATOM 873 CD1 LEU A 57 63.951 3.767 7.496 1.00 1.51 C ATOM 874 CD2 LEU A 57 62.194 3.829 5.722 1.00 1.41 C ATOM 0 H LEU A 57 63.898 5.772 8.580 1.00 0.75 H new ATOM 0 HA LEU A 57 65.725 5.756 6.457 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.727 6.198 6.819 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.404 6.283 5.205 1.00 0.69 H new ATOM 0 HG LEU A 57 64.315 4.019 5.389 1.00 1.00 H new ATOM 0 HD11 LEU A 57 63.965 2.678 7.444 1.00 1.51 H new ATOM 0 HD12 LEU A 57 64.937 4.129 7.786 1.00 1.51 H new ATOM 0 HD13 LEU A 57 63.216 4.086 8.235 1.00 1.51 H new ATOM 0 HD21 LEU A 57 62.207 2.740 5.670 1.00 1.41 H new ATOM 0 HD22 LEU A 57 61.459 4.148 6.461 1.00 1.41 H new ATOM 0 HD23 LEU A 57 61.928 4.235 4.746 1.00 1.41 H new ATOM 886 N GLN A 58 64.330 8.728 6.693 1.00 0.68 N ATOM 887 CA GLN A 58 64.552 10.141 6.273 1.00 0.72 C ATOM 888 C GLN A 58 65.861 10.669 6.865 1.00 0.71 C ATOM 889 O GLN A 58 66.585 11.412 6.233 1.00 0.79 O ATOM 890 CB GLN A 58 63.358 10.914 6.834 1.00 0.79 C ATOM 891 CG GLN A 58 62.220 10.911 5.811 1.00 1.09 C ATOM 892 CD GLN A 58 62.550 11.886 4.679 1.00 1.67 C ATOM 893 OE1 GLN A 58 62.476 13.086 4.853 1.00 2.37 O ATOM 894 NE2 GLN A 58 62.913 11.418 3.515 1.00 2.20 N ATOM 0 H GLN A 58 63.505 8.572 7.273 1.00 0.68 H new ATOM 0 HA GLN A 58 64.630 10.243 5.191 1.00 0.72 H new ATOM 0 HB2 GLN A 58 63.024 10.460 7.767 1.00 0.79 H new ATOM 0 HB3 GLN A 58 63.651 11.938 7.065 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.079 9.907 5.411 1.00 1.09 H new ATOM 0 HG3 GLN A 58 61.284 11.197 6.291 1.00 1.09 H new ATOM 0 HE21 GLN A 58 62.976 10.411 3.367 1.00 2.20 H new ATOM 0 HE22 GLN A 58 63.134 12.060 2.754 1.00 2.20 H new ATOM 903 N GLU A 59 66.170 10.292 8.075 1.00 0.70 N ATOM 904 CA GLU A 59 67.432 10.774 8.707 1.00 0.72 C ATOM 905 C GLU A 59 68.644 10.319 7.888 1.00 0.73 C ATOM 906 O GLU A 59 69.683 10.947 7.898 1.00 0.75 O ATOM 907 CB GLU A 59 67.452 10.131 10.095 1.00 0.75 C ATOM 908 CG GLU A 59 68.606 10.717 10.912 1.00 1.37 C ATOM 909 CD GLU A 59 68.138 10.978 12.345 1.00 1.66 C ATOM 910 OE1 GLU A 59 67.581 10.070 12.940 1.00 2.42 O ATOM 911 OE2 GLU A 59 68.346 12.080 12.824 1.00 2.02 O ATOM 0 H GLU A 59 65.604 9.671 8.654 1.00 0.70 H new ATOM 0 HA GLU A 59 67.476 11.862 8.760 1.00 0.72 H new ATOM 0 HB2 GLU A 59 66.505 10.309 10.604 1.00 0.75 H new ATOM 0 HB3 GLU A 59 67.567 9.051 10.006 1.00 0.75 H new ATOM 0 HG2 GLU A 59 69.450 10.028 10.914 1.00 1.37 H new ATOM 0 HG3 GLU A 59 68.953 11.645 10.457 1.00 1.37 H new ATOM 918 N MET A 60 68.518 9.230 7.178 1.00 0.79 N ATOM 919 CA MET A 60 69.665 8.740 6.359 1.00 0.84 C ATOM 920 C MET A 60 69.618 9.359 4.960 1.00 0.82 C ATOM 921 O MET A 60 70.545 10.015 4.530 1.00 0.96 O ATOM 922 CB MET A 60 69.478 7.224 6.280 1.00 0.93 C ATOM 923 CG MET A 60 69.236 6.664 7.683 1.00 1.27 C ATOM 924 SD MET A 60 70.576 5.528 8.118 1.00 1.65 S ATOM 925 CE MET A 60 69.603 4.002 8.079 1.00 0.97 C ATOM 0 H MET A 60 67.674 8.660 7.129 1.00 0.79 H new ATOM 0 HA MET A 60 70.627 9.010 6.794 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.635 6.985 5.631 1.00 0.93 H new ATOM 0 HB3 MET A 60 70.361 6.761 5.840 1.00 0.93 H new ATOM 0 HG2 MET A 60 69.185 7.477 8.407 1.00 1.27 H new ATOM 0 HG3 MET A 60 68.278 6.145 7.719 1.00 1.27 H new ATOM 0 HE1 MET A 60 70.244 3.155 8.323 1.00 0.97 H new ATOM 0 HE2 MET A 60 68.795 4.067 8.808 1.00 0.97 H new ATOM 0 HE3 MET A 60 69.183 3.864 7.083 1.00 0.97 H new ATOM 935 N ILE A 61 68.545 9.153 4.246 1.00 0.76 N ATOM 936 CA ILE A 61 68.441 9.730 2.875 1.00 0.78 C ATOM 937 C ILE A 61 68.945 11.176 2.871 1.00 0.77 C ATOM 938 O ILE A 61 69.585 11.619 1.938 1.00 0.82 O ATOM 939 CB ILE A 61 66.952 9.678 2.535 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.541 8.227 2.279 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.682 10.513 1.282 1.00 0.89 C ATOM 942 CD1 ILE A 61 65.019 8.103 2.376 1.00 0.98 C ATOM 0 H ILE A 61 67.737 8.611 4.552 1.00 0.76 H new ATOM 0 HA ILE A 61 69.043 9.183 2.149 1.00 0.78 H new ATOM 0 HB ILE A 61 66.375 10.080 3.368 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.880 7.910 1.293 1.00 0.90 H new ATOM 0 HG13 ILE A 61 67.017 7.569 3.006 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.620 10.475 1.041 1.00 0.89 H new ATOM 0 HG22 ILE A 61 66.976 11.547 1.463 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.258 10.113 0.447 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.726 7.069 2.194 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.692 8.403 3.372 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.553 8.749 1.632 1.00 0.98 H new ATOM 954 N ASP A 62 68.660 11.916 3.908 1.00 0.82 N ATOM 955 CA ASP A 62 69.123 13.333 3.963 1.00 0.90 C ATOM 956 C ASP A 62 70.621 13.411 3.658 1.00 0.85 C ATOM 957 O ASP A 62 71.068 14.256 2.907 1.00 0.91 O ATOM 958 CB ASP A 62 68.843 13.786 5.396 1.00 1.03 C ATOM 959 CG ASP A 62 67.874 14.969 5.379 1.00 1.58 C ATOM 960 OD1 ASP A 62 66.729 14.766 5.011 1.00 2.24 O ATOM 961 OD2 ASP A 62 68.294 16.057 5.736 1.00 2.06 O ATOM 0 H ASP A 62 68.127 11.601 4.719 1.00 0.82 H new ATOM 0 HA ASP A 62 68.617 13.962 3.231 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.419 12.964 5.972 1.00 1.03 H new ATOM 0 HB3 ASP A 62 69.774 14.072 5.886 1.00 1.03 H new ATOM 966 N GLU A 63 71.402 12.538 4.234 1.00 0.84 N ATOM 967 CA GLU A 63 72.870 12.565 3.978 1.00 0.91 C ATOM 968 C GLU A 63 73.242 11.531 2.911 1.00 1.01 C ATOM 969 O GLU A 63 74.312 11.574 2.337 1.00 1.32 O ATOM 970 CB GLU A 63 73.514 12.209 5.317 1.00 0.99 C ATOM 971 CG GLU A 63 73.098 13.235 6.372 1.00 1.35 C ATOM 972 CD GLU A 63 72.444 12.517 7.555 1.00 1.55 C ATOM 973 OE1 GLU A 63 72.929 11.460 7.922 1.00 2.00 O ATOM 974 OE2 GLU A 63 71.470 13.038 8.073 1.00 2.14 O ATOM 0 H GLU A 63 71.086 11.807 4.871 1.00 0.84 H new ATOM 0 HA GLU A 63 73.206 13.535 3.610 1.00 0.91 H new ATOM 0 HB2 GLU A 63 73.208 11.210 5.626 1.00 0.99 H new ATOM 0 HB3 GLU A 63 74.599 12.193 5.218 1.00 0.99 H new ATOM 0 HG2 GLU A 63 73.968 13.797 6.711 1.00 1.35 H new ATOM 0 HG3 GLU A 63 72.402 13.954 5.940 1.00 1.35 H new ATOM 981 N VAL A 64 72.365 10.603 2.638 1.00 0.92 N ATOM 982 CA VAL A 64 72.670 9.570 1.606 1.00 1.07 C ATOM 983 C VAL A 64 72.285 10.084 0.216 1.00 1.13 C ATOM 984 O VAL A 64 72.984 9.862 -0.753 1.00 1.54 O ATOM 985 CB VAL A 64 71.815 8.362 1.989 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.724 7.401 0.803 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.456 7.641 3.178 1.00 1.42 C ATOM 0 H VAL A 64 71.452 10.515 3.084 1.00 0.92 H new ATOM 0 HA VAL A 64 73.731 9.321 1.570 1.00 1.07 H new ATOM 0 HB VAL A 64 70.815 8.699 2.261 1.00 1.23 H new ATOM 0 HG11 VAL A 64 71.114 6.540 1.078 1.00 2.24 H new ATOM 0 HG12 VAL A 64 71.269 7.912 -0.045 1.00 2.24 H new ATOM 0 HG13 VAL A 64 72.724 7.064 0.530 1.00 2.24 H new ATOM 0 HG21 VAL A 64 71.847 6.779 3.452 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.456 7.306 2.904 1.00 1.42 H new ATOM 0 HG23 VAL A 64 72.521 8.324 4.025 1.00 1.42 H new ATOM 997 N ASP A 65 71.180 10.770 0.112 1.00 1.00 N ATOM 998 CA ASP A 65 70.752 11.298 -1.215 1.00 1.14 C ATOM 999 C ASP A 65 71.674 12.440 -1.651 1.00 1.45 C ATOM 1000 O ASP A 65 71.333 13.602 -1.538 1.00 1.74 O ATOM 1001 CB ASP A 65 69.327 11.808 -1.000 1.00 1.21 C ATOM 1002 CG ASP A 65 68.902 12.658 -2.199 1.00 2.09 C ATOM 1003 OD1 ASP A 65 68.741 12.096 -3.271 1.00 2.83 O ATOM 1004 OD2 ASP A 65 68.745 13.855 -2.026 1.00 2.63 O ATOM 0 H ASP A 65 70.555 10.988 0.888 1.00 1.00 H new ATOM 0 HA ASP A 65 70.797 10.539 -1.996 1.00 1.14 H new ATOM 0 HB2 ASP A 65 68.644 10.968 -0.876 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.275 12.399 -0.085 1.00 1.21 H new ATOM 1043 N SER A 69 68.068 13.708 -5.284 1.00 1.42 N ATOM 1044 CA SER A 69 66.958 14.702 -5.228 1.00 1.79 C ATOM 1045 C SER A 69 65.702 14.060 -4.633 1.00 1.42 C ATOM 1046 O SER A 69 64.605 14.253 -5.116 1.00 1.97 O ATOM 1047 CB SER A 69 66.715 15.108 -6.682 1.00 2.79 C ATOM 1048 OG SER A 69 66.708 16.527 -6.779 1.00 3.72 O ATOM 0 HA SER A 69 67.203 15.559 -4.601 1.00 1.79 H new ATOM 0 HB2 SER A 69 67.493 14.692 -7.323 1.00 2.79 H new ATOM 0 HB3 SER A 69 65.765 14.703 -7.031 1.00 2.79 H new ATOM 0 HG SER A 69 66.554 16.790 -7.710 1.00 3.72 H new ATOM 1054 N GLY A 70 65.856 13.294 -3.587 1.00 1.01 N ATOM 1055 CA GLY A 70 64.671 12.640 -2.963 1.00 1.07 C ATOM 1056 C GLY A 70 64.424 11.288 -3.635 1.00 0.84 C ATOM 1057 O GLY A 70 63.329 10.761 -3.607 1.00 0.87 O ATOM 0 H GLY A 70 66.750 13.093 -3.138 1.00 1.01 H new ATOM 0 HA2 GLY A 70 64.838 12.502 -1.895 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.793 13.277 -3.069 1.00 1.07 H new ATOM 1061 N THR A 71 65.433 10.722 -4.239 1.00 0.70 N ATOM 1062 CA THR A 71 65.255 9.405 -4.914 1.00 0.55 C ATOM 1063 C THR A 71 66.520 8.557 -4.761 1.00 0.54 C ATOM 1064 O THR A 71 67.618 9.009 -5.019 1.00 0.72 O ATOM 1065 CB THR A 71 65.011 9.744 -6.386 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.236 10.137 -6.988 1.00 0.83 O ATOM 1067 CG2 THR A 71 64.000 10.887 -6.487 1.00 0.81 C ATOM 0 H THR A 71 66.373 11.115 -4.294 1.00 0.70 H new ATOM 0 HA THR A 71 64.434 8.830 -4.487 1.00 0.55 H new ATOM 0 HB THR A 71 64.617 8.868 -6.901 1.00 0.60 H new ATOM 0 HG1 THR A 71 66.968 10.021 -6.346 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.827 11.128 -7.536 1.00 0.81 H new ATOM 0 HG22 THR A 71 63.061 10.584 -6.024 1.00 0.81 H new ATOM 0 HG23 THR A 71 64.391 11.765 -5.973 1.00 0.81 H new ATOM 1075 N VAL A 72 66.376 7.330 -4.339 1.00 0.52 N ATOM 1076 CA VAL A 72 67.574 6.454 -4.168 1.00 0.65 C ATOM 1077 C VAL A 72 67.613 5.368 -5.242 1.00 0.56 C ATOM 1078 O VAL A 72 66.606 5.001 -5.813 1.00 0.57 O ATOM 1079 CB VAL A 72 67.432 5.808 -2.787 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.909 6.784 -1.717 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.970 5.435 -2.524 1.00 1.23 C ATOM 0 H VAL A 72 65.483 6.896 -4.105 1.00 0.52 H new ATOM 0 HA VAL A 72 68.494 7.032 -4.257 1.00 0.65 H new ATOM 0 HB VAL A 72 68.039 4.903 -2.756 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.808 6.324 -0.734 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.955 7.036 -1.894 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.306 7.691 -1.757 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.883 4.977 -1.539 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.353 6.333 -2.562 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.632 4.730 -3.283 1.00 1.23 H new ATOM 1091 N ASP A 73 68.775 4.840 -5.501 1.00 0.64 N ATOM 1092 CA ASP A 73 68.903 3.759 -6.516 1.00 0.70 C ATOM 1093 C ASP A 73 69.342 2.471 -5.819 1.00 0.70 C ATOM 1094 O ASP A 73 69.410 2.407 -4.607 1.00 0.71 O ATOM 1095 CB ASP A 73 69.981 4.244 -7.485 1.00 0.85 C ATOM 1096 CG ASP A 73 69.576 5.599 -8.067 1.00 1.25 C ATOM 1097 OD1 ASP A 73 68.642 6.188 -7.549 1.00 1.72 O ATOM 1098 OD2 ASP A 73 70.205 6.024 -9.021 1.00 1.91 O ATOM 0 H ASP A 73 69.648 5.113 -5.050 1.00 0.64 H new ATOM 0 HA ASP A 73 67.968 3.551 -7.036 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.937 4.330 -6.968 1.00 0.85 H new ATOM 0 HB3 ASP A 73 70.116 3.518 -8.287 1.00 0.85 H new ATOM 1103 N PHE A 74 69.646 1.444 -6.560 1.00 0.81 N ATOM 1104 CA PHE A 74 70.081 0.176 -5.911 1.00 0.87 C ATOM 1105 C PHE A 74 71.447 0.370 -5.249 1.00 0.76 C ATOM 1106 O PHE A 74 71.914 -0.471 -4.507 1.00 0.74 O ATOM 1107 CB PHE A 74 70.167 -0.846 -7.045 1.00 1.04 C ATOM 1108 CG PHE A 74 69.457 -2.115 -6.637 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.415 -2.491 -5.289 1.00 2.16 C ATOM 1110 CD2 PHE A 74 68.841 -2.914 -7.607 1.00 2.11 C ATOM 1111 CE1 PHE A 74 68.756 -3.668 -4.911 1.00 3.14 C ATOM 1112 CE2 PHE A 74 68.182 -4.090 -7.229 1.00 3.02 C ATOM 1113 CZ PHE A 74 68.140 -4.467 -5.882 1.00 3.42 C ATOM 0 H PHE A 74 69.613 1.426 -7.579 1.00 0.81 H new ATOM 0 HA PHE A 74 69.393 -0.149 -5.131 1.00 0.87 H new ATOM 0 HB2 PHE A 74 69.715 -0.439 -7.950 1.00 1.04 H new ATOM 0 HB3 PHE A 74 71.210 -1.059 -7.278 1.00 1.04 H new ATOM 0 HD1 PHE A 74 69.890 -1.874 -4.541 1.00 2.16 H new ATOM 0 HD2 PHE A 74 68.874 -2.624 -8.647 1.00 2.11 H new ATOM 0 HE1 PHE A 74 68.723 -3.959 -3.871 1.00 3.14 H new ATOM 0 HE2 PHE A 74 67.706 -4.706 -7.977 1.00 3.02 H new ATOM 0 HZ PHE A 74 67.632 -5.375 -5.591 1.00 3.42 H new ATOM 1123 N ASP A 75 72.088 1.476 -5.509 1.00 0.79 N ATOM 1124 CA ASP A 75 73.420 1.728 -4.892 1.00 0.78 C ATOM 1125 C ASP A 75 73.247 2.389 -3.521 1.00 0.71 C ATOM 1126 O ASP A 75 73.967 2.099 -2.586 1.00 0.67 O ATOM 1127 CB ASP A 75 74.135 2.674 -5.859 1.00 0.96 C ATOM 1128 CG ASP A 75 75.620 2.316 -5.922 1.00 1.50 C ATOM 1129 OD1 ASP A 75 76.211 2.136 -4.869 1.00 1.99 O ATOM 1130 OD2 ASP A 75 76.142 2.226 -7.021 1.00 2.18 O ATOM 0 H ASP A 75 71.747 2.216 -6.122 1.00 0.79 H new ATOM 0 HA ASP A 75 73.984 0.809 -4.734 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.690 2.600 -6.851 1.00 0.96 H new ATOM 0 HB3 ASP A 75 74.013 3.706 -5.531 1.00 0.96 H new ATOM 1135 N GLU A 76 72.298 3.276 -3.395 1.00 0.74 N ATOM 1136 CA GLU A 76 72.080 3.955 -2.085 1.00 0.72 C ATOM 1137 C GLU A 76 71.170 3.108 -1.191 1.00 0.61 C ATOM 1138 O GLU A 76 71.507 2.800 -0.065 1.00 0.60 O ATOM 1139 CB GLU A 76 71.403 5.281 -2.434 1.00 0.82 C ATOM 1140 CG GLU A 76 72.264 6.045 -3.442 1.00 0.96 C ATOM 1141 CD GLU A 76 73.242 6.954 -2.695 1.00 1.36 C ATOM 1142 OE1 GLU A 76 74.273 6.460 -2.269 1.00 2.01 O ATOM 1143 OE2 GLU A 76 72.944 8.129 -2.563 1.00 2.14 O ATOM 0 H GLU A 76 71.664 3.560 -4.142 1.00 0.74 H new ATOM 0 HA GLU A 76 73.011 4.103 -1.538 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.413 5.097 -2.851 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.263 5.878 -1.533 1.00 0.82 H new ATOM 0 HG2 GLU A 76 72.812 5.345 -4.073 1.00 0.96 H new ATOM 0 HG3 GLU A 76 71.630 6.639 -4.101 1.00 0.96 H new ATOM 1150 N PHE A 77 70.018 2.735 -1.679 1.00 0.60 N ATOM 1151 CA PHE A 77 69.089 1.914 -0.848 1.00 0.54 C ATOM 1152 C PHE A 77 69.808 0.675 -0.305 1.00 0.48 C ATOM 1153 O PHE A 77 69.371 0.061 0.648 1.00 0.55 O ATOM 1154 CB PHE A 77 67.962 1.506 -1.795 1.00 0.61 C ATOM 1155 CG PHE A 77 66.935 0.700 -1.036 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.476 1.148 0.208 1.00 1.52 C ATOM 1157 CD2 PHE A 77 66.441 -0.494 -1.576 1.00 1.30 C ATOM 1158 CE1 PHE A 77 65.524 0.403 0.914 1.00 1.78 C ATOM 1159 CE2 PHE A 77 65.489 -1.240 -0.870 1.00 1.38 C ATOM 1160 CZ PHE A 77 65.030 -0.791 0.374 1.00 1.25 C ATOM 0 H PHE A 77 69.680 2.962 -2.614 1.00 0.60 H new ATOM 0 HA PHE A 77 68.717 2.466 0.015 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.497 2.392 -2.228 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.362 0.919 -2.622 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.857 2.069 0.624 1.00 1.52 H new ATOM 0 HD2 PHE A 77 66.794 -0.839 -2.536 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.171 0.749 1.874 1.00 1.78 H new ATOM 0 HE2 PHE A 77 65.109 -2.162 -1.285 1.00 1.38 H new ATOM 0 HZ PHE A 77 64.295 -1.366 0.918 1.00 1.25 H new ATOM 1170 N LEU A 78 70.905 0.302 -0.903 1.00 0.46 N ATOM 1171 CA LEU A 78 71.645 -0.899 -0.416 1.00 0.49 C ATOM 1172 C LEU A 78 72.385 -0.577 0.886 1.00 0.48 C ATOM 1173 O LEU A 78 72.322 -1.321 1.845 1.00 0.54 O ATOM 1174 CB LEU A 78 72.640 -1.231 -1.529 1.00 0.56 C ATOM 1175 CG LEU A 78 72.136 -2.438 -2.323 1.00 0.78 C ATOM 1176 CD1 LEU A 78 73.119 -2.754 -3.449 1.00 1.70 C ATOM 1177 CD2 LEU A 78 72.022 -3.648 -1.391 1.00 0.70 C ATOM 0 H LEU A 78 71.321 0.774 -1.706 1.00 0.46 H new ATOM 0 HA LEU A 78 70.978 -1.734 -0.202 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.762 -0.373 -2.190 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.620 -1.446 -1.103 1.00 0.56 H new ATOM 0 HG LEU A 78 71.158 -2.212 -2.748 1.00 0.78 H new ATOM 0 HD11 LEU A 78 72.760 -3.614 -4.015 1.00 1.70 H new ATOM 0 HD12 LEU A 78 73.202 -1.893 -4.112 1.00 1.70 H new ATOM 0 HD13 LEU A 78 74.097 -2.981 -3.025 1.00 1.70 H new ATOM 0 HD21 LEU A 78 71.663 -4.509 -1.955 1.00 0.70 H new ATOM 0 HD22 LEU A 78 73.000 -3.874 -0.967 1.00 0.70 H new ATOM 0 HD23 LEU A 78 71.321 -3.423 -0.587 1.00 0.70 H new ATOM 1189 N VAL A 79 73.086 0.522 0.927 1.00 0.46 N ATOM 1190 CA VAL A 79 73.831 0.886 2.166 1.00 0.51 C ATOM 1191 C VAL A 79 72.857 1.088 3.331 1.00 0.53 C ATOM 1192 O VAL A 79 73.143 0.738 4.460 1.00 0.64 O ATOM 1193 CB VAL A 79 74.545 2.195 1.831 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.389 2.639 3.027 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.453 1.983 0.618 1.00 0.62 C ATOM 0 H VAL A 79 73.176 1.184 0.156 1.00 0.46 H new ATOM 0 HA VAL A 79 74.531 0.107 2.469 1.00 0.51 H new ATOM 0 HB VAL A 79 73.806 2.963 1.604 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.898 3.573 2.787 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.743 2.790 3.892 1.00 0.67 H new ATOM 0 HG13 VAL A 79 76.128 1.871 3.256 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.963 2.916 0.378 1.00 0.62 H new ATOM 0 HG22 VAL A 79 76.191 1.214 0.846 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.853 1.668 -0.235 1.00 0.62 H new ATOM 1205 N MET A 80 71.711 1.653 3.069 1.00 0.52 N ATOM 1206 CA MET A 80 70.723 1.879 4.162 1.00 0.60 C ATOM 1207 C MET A 80 70.266 0.542 4.754 1.00 0.62 C ATOM 1208 O MET A 80 70.065 0.417 5.945 1.00 0.71 O ATOM 1209 CB MET A 80 69.551 2.602 3.496 1.00 0.66 C ATOM 1210 CG MET A 80 69.710 4.112 3.682 1.00 1.11 C ATOM 1211 SD MET A 80 68.211 4.951 3.112 1.00 1.23 S ATOM 1212 CE MET A 80 68.582 4.903 1.342 1.00 0.86 C ATOM 0 H MET A 80 71.416 1.968 2.145 1.00 0.52 H new ATOM 0 HA MET A 80 71.145 2.458 4.983 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.515 2.358 2.434 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.609 2.268 3.932 1.00 0.66 H new ATOM 0 HG2 MET A 80 69.892 4.343 4.732 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.575 4.469 3.123 1.00 1.11 H new ATOM 0 HE1 MET A 80 68.821 5.908 0.993 1.00 0.86 H new ATOM 0 HE2 MET A 80 69.434 4.246 1.166 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.715 4.527 0.799 1.00 0.86 H new ATOM 1222 N MET A 81 70.100 -0.458 3.931 1.00 0.61 N ATOM 1223 CA MET A 81 69.654 -1.783 4.451 1.00 0.72 C ATOM 1224 C MET A 81 70.782 -2.446 5.247 1.00 0.79 C ATOM 1225 O MET A 81 70.628 -2.767 6.409 1.00 0.91 O ATOM 1226 CB MET A 81 69.321 -2.607 3.206 1.00 0.75 C ATOM 1227 CG MET A 81 67.813 -2.853 3.145 1.00 1.01 C ATOM 1228 SD MET A 81 67.313 -3.894 4.539 1.00 1.71 S ATOM 1229 CE MET A 81 68.402 -5.294 4.179 1.00 1.66 C ATOM 0 H MET A 81 70.253 -0.415 2.924 1.00 0.61 H new ATOM 0 HA MET A 81 68.800 -1.696 5.122 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.651 -2.081 2.310 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.854 -3.557 3.232 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.278 -1.904 3.176 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.551 -3.337 2.204 1.00 1.01 H new ATOM 0 HE1 MET A 81 67.831 -6.221 4.227 1.00 1.66 H new ATOM 0 HE2 MET A 81 68.824 -5.179 3.181 1.00 1.66 H new ATOM 0 HE3 MET A 81 69.208 -5.326 4.912 1.00 1.66 H new ATOM 1239 N VAL A 82 71.914 -2.655 4.631 1.00 0.78 N ATOM 1240 CA VAL A 82 73.049 -3.300 5.354 1.00 0.90 C ATOM 1241 C VAL A 82 73.340 -2.553 6.660 1.00 0.94 C ATOM 1242 O VAL A 82 73.933 -3.091 7.573 1.00 1.13 O ATOM 1243 CB VAL A 82 74.239 -3.193 4.400 1.00 0.98 C ATOM 1244 CG1 VAL A 82 73.874 -3.824 3.056 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.594 -1.719 4.191 1.00 1.38 C ATOM 0 H VAL A 82 72.102 -2.408 3.660 1.00 0.78 H new ATOM 0 HA VAL A 82 72.832 -4.334 5.622 1.00 0.90 H new ATOM 0 HB VAL A 82 75.095 -3.717 4.827 1.00 0.98 H new ATOM 0 HG11 VAL A 82 74.722 -3.748 2.376 1.00 1.83 H new ATOM 0 HG12 VAL A 82 73.621 -4.874 3.204 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.018 -3.301 2.629 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.442 -1.642 3.511 1.00 1.38 H new ATOM 0 HG22 VAL A 82 73.738 -1.196 3.764 1.00 1.38 H new ATOM 0 HG23 VAL A 82 74.855 -1.268 5.149 1.00 1.38 H new ATOM 1255 N ARG A 83 72.931 -1.318 6.753 1.00 0.84 N ATOM 1256 CA ARG A 83 73.187 -0.539 7.999 1.00 0.93 C ATOM 1257 C ARG A 83 72.487 -1.197 9.191 1.00 0.93 C ATOM 1258 O ARG A 83 73.117 -1.800 10.038 1.00 1.23 O ATOM 1259 CB ARG A 83 72.598 0.846 7.727 1.00 0.95 C ATOM 1260 CG ARG A 83 73.732 1.856 7.543 1.00 1.53 C ATOM 1261 CD ARG A 83 73.512 3.047 8.478 1.00 1.50 C ATOM 1262 NE ARG A 83 74.574 2.923 9.514 1.00 1.75 N ATOM 1263 CZ ARG A 83 74.646 3.795 10.483 1.00 2.02 C ATOM 1264 NH1 ARG A 83 73.553 4.265 11.019 1.00 2.44 N ATOM 1265 NH2 ARG A 83 75.810 4.197 10.916 1.00 2.58 N ATOM 0 H ARG A 83 72.431 -0.814 6.021 1.00 0.84 H new ATOM 0 HA ARG A 83 74.248 -0.490 8.244 1.00 0.93 H new ATOM 0 HB2 ARG A 83 71.973 0.818 6.834 1.00 0.95 H new ATOM 0 HB3 ARG A 83 71.957 1.149 8.555 1.00 0.95 H new ATOM 0 HG2 ARG A 83 74.691 1.385 7.757 1.00 1.53 H new ATOM 0 HG3 ARG A 83 73.767 2.195 6.508 1.00 1.53 H new ATOM 0 HD2 ARG A 83 73.593 3.992 7.940 1.00 1.50 H new ATOM 0 HD3 ARG A 83 72.519 3.020 8.926 1.00 1.50 H new ATOM 0 HE ARG A 83 75.245 2.157 9.467 1.00 1.75 H new ATOM 0 HH11 ARG A 83 72.643 3.951 10.681 1.00 2.44 H new ATOM 0 HH12 ARG A 83 73.608 4.946 11.776 1.00 2.44 H new ATOM 0 HH21 ARG A 83 76.665 3.830 10.497 1.00 2.58 H new ATOM 0 HH22 ARG A 83 75.865 4.878 11.673 1.00 2.58 H new ATOM 1279 N CYS A 84 71.190 -1.083 9.266 1.00 0.81 N ATOM 1280 CA CYS A 84 70.452 -1.701 10.406 1.00 0.94 C ATOM 1281 C CYS A 84 70.886 -3.157 10.593 1.00 1.01 C ATOM 1282 O CYS A 84 71.519 -3.507 11.569 1.00 1.67 O ATOM 1283 CB CYS A 84 68.977 -1.626 10.010 1.00 1.20 C ATOM 1284 SG CYS A 84 68.209 -0.196 10.810 1.00 1.56 S ATOM 0 H CYS A 84 70.609 -0.589 8.589 1.00 0.81 H new ATOM 0 HA CYS A 84 70.647 -1.190 11.349 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.884 -1.544 8.927 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.463 -2.541 10.305 1.00 1.20 H new ATOM 0 HG CYS A 84 66.956 -0.131 10.472 1.00 1.56 H new ATOM 1290 N MET A 85 70.550 -4.010 9.663 1.00 1.25 N ATOM 1291 CA MET A 85 70.944 -5.444 9.789 1.00 1.43 C ATOM 1292 C MET A 85 70.641 -5.955 11.200 1.00 1.78 C ATOM 1293 O MET A 85 71.445 -6.631 11.810 1.00 2.66 O ATOM 1294 CB MET A 85 72.450 -5.465 9.524 1.00 1.49 C ATOM 1295 CG MET A 85 72.707 -5.876 8.074 1.00 1.71 C ATOM 1296 SD MET A 85 74.178 -6.927 7.997 1.00 1.93 S ATOM 1297 CE MET A 85 74.282 -7.036 6.193 1.00 1.59 C ATOM 0 H MET A 85 70.021 -3.777 8.823 1.00 1.25 H new ATOM 0 HA MET A 85 70.398 -6.084 9.096 1.00 1.43 H new ATOM 0 HB2 MET A 85 72.877 -4.481 9.715 1.00 1.49 H new ATOM 0 HB3 MET A 85 72.940 -6.163 10.203 1.00 1.49 H new ATOM 0 HG2 MET A 85 71.844 -6.411 7.678 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.846 -4.991 7.453 1.00 1.71 H new ATOM 0 HE1 MET A 85 75.127 -7.666 5.915 1.00 1.59 H new ATOM 0 HE2 MET A 85 73.362 -7.469 5.801 1.00 1.59 H new ATOM 0 HE3 MET A 85 74.420 -6.039 5.776 1.00 1.59 H new