USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot 166:sc=-0.00422 USER MOD Set 2.1: A 42 SER OG : rot -179:sc= 1.38 USER MOD Set 2.2: A 44 ASN : amide:sc= 1.02 K(o=2.4,f=-1.2) USER MOD Set 3.1: A 34 CYS SG : rot -166:sc= 2.18 USER MOD Set 3.2: A 36 THR OG1 : rot 64:sc= 1.52 USER MOD Single : A 6 SER OG : rot 180:sc= 0.15 USER MOD Single : A 7 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.22) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 2.51 K(o=2.5,f=-8.3!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.712 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.315 USER MOD Single : A 27 GLN : amide:sc=-0.00134 X(o=-0.0013,f=-0.39) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 150:sc= 0.399 USER MOD Single : A 47 CYS SG : rot -123:sc= -1.94 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 3.514 1.648 9.652 1.00 2.81 N ATOM 88 CA SER A 6 2.065 1.812 9.858 1.00 2.73 C ATOM 89 C SER A 6 1.346 2.613 8.760 1.00 2.16 C ATOM 90 O SER A 6 1.956 3.369 7.999 1.00 1.98 O ATOM 91 CB SER A 6 1.797 2.456 11.225 1.00 3.19 C ATOM 92 OG SER A 6 2.070 3.849 11.209 1.00 3.03 O ATOM 0 HA SER A 6 1.650 0.805 9.813 1.00 2.73 H new ATOM 0 HB2 SER A 6 0.757 2.292 11.508 1.00 3.19 H new ATOM 0 HB3 SER A 6 2.414 1.973 11.983 1.00 3.19 H new ATOM 0 HG SER A 6 1.888 4.228 12.094 1.00 3.03 H new ATOM 98 N HIS A 7 0.009 2.524 8.758 1.00 2.09 N ATOM 99 CA HIS A 7 -0.938 3.263 7.901 1.00 1.88 C ATOM 100 C HIS A 7 -0.769 4.789 7.911 1.00 2.05 C ATOM 101 O HIS A 7 -1.263 5.479 7.014 1.00 2.19 O ATOM 102 CB HIS A 7 -2.377 2.905 8.329 1.00 2.41 C ATOM 103 CG HIS A 7 -2.854 3.627 9.573 1.00 2.91 C ATOM 104 ND1 HIS A 7 -3.736 4.713 9.579 1.00 2.71 N ATOM 105 CD2 HIS A 7 -2.431 3.398 10.851 1.00 4.52 C ATOM 106 CE1 HIS A 7 -3.831 5.103 10.862 1.00 3.33 C ATOM 107 NE2 HIS A 7 -3.048 4.340 11.645 1.00 4.57 N ATOM 0 H HIS A 7 -0.475 1.893 9.396 1.00 2.09 H new ATOM 0 HA HIS A 7 -0.724 2.954 6.878 1.00 1.88 H new ATOM 0 HB2 HIS A 7 -3.056 3.134 7.507 1.00 2.41 H new ATOM 0 HB3 HIS A 7 -2.436 1.830 8.501 1.00 2.41 H new ATOM 0 HD2 HIS A 7 -1.746 2.629 11.176 1.00 4.52 H new ATOM 0 HE1 HIS A 7 -4.449 5.915 11.214 1.00 3.33 H new ATOM 0 HE2 HIS A 7 -2.931 4.441 12.653 1.00 4.57 H new ATOM 115 N LYS A 8 -0.106 5.310 8.946 1.00 2.62 N ATOM 116 CA LYS A 8 0.008 6.738 9.263 1.00 3.02 C ATOM 117 C LYS A 8 1.421 7.263 9.055 1.00 2.86 C ATOM 118 O LYS A 8 1.579 8.335 8.474 1.00 2.84 O ATOM 119 CB LYS A 8 -0.490 6.970 10.698 1.00 3.90 C ATOM 120 CG LYS A 8 -0.904 8.418 10.992 1.00 3.89 C ATOM 121 CD LYS A 8 -2.113 8.885 10.162 1.00 3.65 C ATOM 122 CE LYS A 8 -2.698 10.132 10.841 1.00 4.24 C ATOM 123 NZ LYS A 8 -3.939 10.624 10.199 1.00 4.84 N ATOM 0 H LYS A 8 0.389 4.722 9.617 1.00 2.62 H new ATOM 0 HA LYS A 8 -0.617 7.305 8.573 1.00 3.02 H new ATOM 0 HB2 LYS A 8 -1.341 6.315 10.886 1.00 3.90 H new ATOM 0 HB3 LYS A 8 0.296 6.680 11.395 1.00 3.90 H new ATOM 0 HG2 LYS A 8 -1.141 8.513 12.052 1.00 3.89 H new ATOM 0 HG3 LYS A 8 -0.059 9.078 10.794 1.00 3.89 H new ATOM 0 HD2 LYS A 8 -1.809 9.114 9.141 1.00 3.65 H new ATOM 0 HD3 LYS A 8 -2.863 8.096 10.102 1.00 3.65 H new ATOM 0 HE2 LYS A 8 -2.905 9.904 11.887 1.00 4.24 H new ATOM 0 HE3 LYS A 8 -1.952 10.927 10.829 1.00 4.24 H new ATOM 0 HZ1 LYS A 8 -4.281 11.466 10.705 1.00 4.84 H new ATOM 0 HZ2 LYS A 8 -3.743 10.871 9.208 1.00 4.84 H new ATOM 0 HZ3 LYS A 8 -4.666 9.881 10.233 1.00 4.84 H new ATOM 137 N ASP A 9 2.437 6.485 9.431 1.00 2.86 N ATOM 138 CA ASP A 9 3.835 6.810 9.126 1.00 2.86 C ATOM 139 C ASP A 9 4.107 6.772 7.610 1.00 2.16 C ATOM 140 O ASP A 9 4.855 7.615 7.103 1.00 2.21 O ATOM 141 CB ASP A 9 4.776 5.853 9.879 1.00 3.38 C ATOM 142 CG ASP A 9 4.849 6.120 11.387 1.00 3.87 C ATOM 143 OD1 ASP A 9 5.041 5.155 12.165 1.00 4.76 O ATOM 144 OD2 ASP A 9 4.776 7.300 11.807 1.00 4.03 O ATOM 0 H ASP A 9 2.318 5.617 9.952 1.00 2.86 H new ATOM 0 HA ASP A 9 4.028 7.829 9.463 1.00 2.86 H new ATOM 0 HB2 ASP A 9 4.443 4.828 9.716 1.00 3.38 H new ATOM 0 HB3 ASP A 9 5.777 5.934 9.456 1.00 3.38 H new ATOM 149 N ALA A 10 3.463 5.846 6.884 1.00 1.66 N ATOM 150 CA ALA A 10 3.600 5.698 5.434 1.00 1.24 C ATOM 151 C ALA A 10 2.605 6.521 4.598 1.00 1.17 C ATOM 152 O ALA A 10 2.932 6.888 3.474 1.00 1.41 O ATOM 153 CB ALA A 10 3.509 4.207 5.102 1.00 1.36 C ATOM 0 H ALA A 10 2.822 5.169 7.299 1.00 1.66 H new ATOM 0 HA ALA A 10 4.570 6.108 5.155 1.00 1.24 H new ATOM 0 HB1 ALA A 10 3.608 4.067 4.026 1.00 1.36 H new ATOM 0 HB2 ALA A 10 4.309 3.671 5.613 1.00 1.36 H new ATOM 0 HB3 ALA A 10 2.545 3.819 5.431 1.00 1.36 H new ATOM 159 N GLY A 11 1.411 6.820 5.122 1.00 1.55 N ATOM 160 CA GLY A 11 0.438 7.735 4.511 1.00 2.15 C ATOM 161 C GLY A 11 -0.069 7.328 3.117 1.00 1.54 C ATOM 162 O GLY A 11 0.453 7.777 2.093 1.00 1.48 O ATOM 0 H GLY A 11 1.086 6.423 6.004 1.00 1.55 H new ATOM 0 HA2 GLY A 11 -0.419 7.824 5.178 1.00 2.15 H new ATOM 0 HA3 GLY A 11 0.891 8.724 4.439 1.00 2.15 H new ATOM 166 N TYR A 12 -1.129 6.520 3.055 1.00 1.43 N ATOM 167 CA TYR A 12 -1.845 6.227 1.802 1.00 1.21 C ATOM 168 C TYR A 12 -2.674 7.427 1.303 1.00 1.23 C ATOM 169 O TYR A 12 -3.173 8.240 2.089 1.00 1.40 O ATOM 170 CB TYR A 12 -2.641 4.914 1.937 1.00 1.43 C ATOM 171 CG TYR A 12 -4.042 4.892 1.342 1.00 2.23 C ATOM 172 CD1 TYR A 12 -5.106 5.546 1.998 1.00 2.50 C ATOM 173 CD2 TYR A 12 -4.284 4.198 0.141 1.00 3.87 C ATOM 174 CE1 TYR A 12 -6.403 5.521 1.447 1.00 3.22 C ATOM 175 CE2 TYR A 12 -5.581 4.161 -0.406 1.00 4.90 C ATOM 176 CZ TYR A 12 -6.642 4.824 0.242 1.00 4.26 C ATOM 177 OH TYR A 12 -7.891 4.770 -0.292 1.00 5.31 O ATOM 0 H TYR A 12 -1.519 6.048 3.870 1.00 1.43 H new ATOM 0 HA TYR A 12 -1.113 6.065 1.010 1.00 1.21 H new ATOM 0 HB2 TYR A 12 -2.062 4.117 1.470 1.00 1.43 H new ATOM 0 HB3 TYR A 12 -2.719 4.672 2.997 1.00 1.43 H new ATOM 0 HD1 TYR A 12 -4.926 6.068 2.926 1.00 2.50 H new ATOM 0 HD2 TYR A 12 -3.473 3.693 -0.362 1.00 3.87 H new ATOM 0 HE1 TYR A 12 -7.212 6.034 1.945 1.00 3.22 H new ATOM 0 HE2 TYR A 12 -5.763 3.623 -1.325 1.00 4.90 H new ATOM 0 HH TYR A 12 -7.870 4.250 -1.122 1.00 5.31 H new ATOM 187 N GLN A 13 -2.811 7.531 -0.018 1.00 1.26 N ATOM 188 CA GLN A 13 -3.677 8.484 -0.715 1.00 1.43 C ATOM 189 C GLN A 13 -4.204 7.860 -2.020 1.00 1.58 C ATOM 190 O GLN A 13 -3.686 6.844 -2.477 1.00 1.95 O ATOM 191 CB GLN A 13 -2.934 9.818 -0.939 1.00 2.04 C ATOM 192 CG GLN A 13 -1.672 9.707 -1.807 1.00 1.81 C ATOM 193 CD GLN A 13 -1.154 11.079 -2.245 1.00 2.35 C ATOM 194 OE1 GLN A 13 -1.581 11.646 -3.248 1.00 2.39 O ATOM 195 NE2 GLN A 13 -0.222 11.655 -1.519 1.00 3.47 N ATOM 0 H GLN A 13 -2.299 6.927 -0.661 1.00 1.26 H new ATOM 0 HA GLN A 13 -4.547 8.712 -0.099 1.00 1.43 H new ATOM 0 HB2 GLN A 13 -3.619 10.527 -1.405 1.00 2.04 H new ATOM 0 HB3 GLN A 13 -2.657 10.232 0.030 1.00 2.04 H new ATOM 0 HG2 GLN A 13 -0.893 9.187 -1.249 1.00 1.81 H new ATOM 0 HG3 GLN A 13 -1.890 9.104 -2.688 1.00 1.81 H new ATOM 0 HE21 GLN A 13 0.136 11.189 -0.685 1.00 3.47 H new ATOM 0 HE22 GLN A 13 0.143 12.568 -1.789 1.00 3.47 H new ATOM 204 N GLU A 14 -5.226 8.457 -2.632 1.00 1.72 N ATOM 205 CA GLU A 14 -5.955 7.880 -3.773 1.00 1.95 C ATOM 206 C GLU A 14 -5.186 7.933 -5.115 1.00 2.12 C ATOM 207 O GLU A 14 -5.566 7.229 -6.055 1.00 2.32 O ATOM 208 CB GLU A 14 -7.329 8.580 -3.842 1.00 2.33 C ATOM 209 CG GLU A 14 -8.320 7.969 -4.844 1.00 3.38 C ATOM 210 CD GLU A 14 -9.736 8.543 -4.692 1.00 3.84 C ATOM 211 OE1 GLU A 14 -10.702 7.752 -4.543 1.00 4.28 O ATOM 212 OE2 GLU A 14 -9.909 9.788 -4.746 1.00 4.42 O ATOM 0 H GLU A 14 -5.581 9.370 -2.348 1.00 1.72 H new ATOM 0 HA GLU A 14 -6.079 6.810 -3.607 1.00 1.95 H new ATOM 0 HB2 GLU A 14 -7.780 8.560 -2.850 1.00 2.33 H new ATOM 0 HB3 GLU A 14 -7.174 9.627 -4.101 1.00 2.33 H new ATOM 0 HG2 GLU A 14 -7.965 8.150 -5.858 1.00 3.38 H new ATOM 0 HG3 GLU A 14 -8.352 6.888 -4.706 1.00 3.38 H new ATOM 219 N SER A 15 -4.107 8.721 -5.221 1.00 2.29 N ATOM 220 CA SER A 15 -3.239 8.839 -6.412 1.00 2.58 C ATOM 221 C SER A 15 -2.174 7.722 -6.496 1.00 1.96 C ATOM 222 O SER A 15 -1.211 7.770 -5.719 1.00 1.94 O ATOM 223 CB SER A 15 -2.549 10.207 -6.400 1.00 3.26 C ATOM 224 OG SER A 15 -1.759 10.404 -7.562 1.00 4.47 O ATOM 0 H SER A 15 -3.799 9.318 -4.453 1.00 2.29 H new ATOM 0 HA SER A 15 -3.877 8.735 -7.289 1.00 2.58 H new ATOM 0 HB2 SER A 15 -3.301 10.994 -6.333 1.00 3.26 H new ATOM 0 HB3 SER A 15 -1.920 10.290 -5.514 1.00 3.26 H new ATOM 0 HG SER A 15 -1.334 11.286 -7.523 1.00 4.47 H new ATOM 230 N PRO A 16 -2.264 6.755 -7.438 1.00 1.76 N ATOM 231 CA PRO A 16 -1.325 5.632 -7.531 1.00 1.45 C ATOM 232 C PRO A 16 -0.033 5.964 -8.297 1.00 1.56 C ATOM 233 O PRO A 16 0.024 6.925 -9.073 1.00 1.76 O ATOM 234 CB PRO A 16 -2.092 4.485 -8.214 1.00 1.63 C ATOM 235 CG PRO A 16 -3.548 4.948 -8.225 1.00 1.92 C ATOM 236 CD PRO A 16 -3.392 6.460 -8.311 1.00 2.05 C ATOM 0 HA PRO A 16 -0.985 5.363 -6.531 1.00 1.45 H new ATOM 0 HB2 PRO A 16 -1.724 4.309 -9.225 1.00 1.63 H new ATOM 0 HB3 PRO A 16 -1.977 3.550 -7.666 1.00 1.63 H new ATOM 0 HG2 PRO A 16 -4.099 4.545 -9.075 1.00 1.92 H new ATOM 0 HG3 PRO A 16 -4.081 4.642 -7.325 1.00 1.92 H new ATOM 0 HD2 PRO A 16 -3.198 6.782 -9.334 1.00 2.05 H new ATOM 0 HD3 PRO A 16 -4.295 6.973 -7.981 1.00 2.05 H new ATOM 244 N ASN A 17 0.988 5.121 -8.117 1.00 1.80 N ATOM 245 CA ASN A 17 2.240 5.131 -8.885 1.00 2.46 C ATOM 246 C ASN A 17 2.075 4.470 -10.270 1.00 2.73 C ATOM 247 O ASN A 17 1.311 3.510 -10.398 1.00 3.48 O ATOM 248 CB ASN A 17 3.302 4.374 -8.072 1.00 3.12 C ATOM 249 CG ASN A 17 4.714 4.561 -8.593 1.00 3.92 C ATOM 250 OD1 ASN A 17 5.124 3.904 -9.538 1.00 4.85 O ATOM 251 ND2 ASN A 17 5.490 5.416 -7.974 1.00 3.97 N ATOM 0 H ASN A 17 0.967 4.387 -7.409 1.00 1.80 H new ATOM 0 HA ASN A 17 2.539 6.165 -9.057 1.00 2.46 H new ATOM 0 HB2 ASN A 17 3.259 4.707 -7.035 1.00 3.12 H new ATOM 0 HB3 ASN A 17 3.060 3.311 -8.075 1.00 3.12 H new ATOM 0 HD21 ASN A 17 6.455 5.542 -8.279 1.00 3.97 H new ATOM 0 HD22 ASN A 17 5.129 5.955 -7.187 1.00 3.97 H new ATOM 258 N GLY A 18 2.857 4.891 -11.269 1.00 2.66 N ATOM 259 CA GLY A 18 2.876 4.293 -12.619 1.00 2.91 C ATOM 260 C GLY A 18 3.269 2.802 -12.707 1.00 2.83 C ATOM 261 O GLY A 18 2.930 2.143 -13.698 1.00 3.65 O ATOM 0 H GLY A 18 3.508 5.670 -11.166 1.00 2.66 H new ATOM 0 HA2 GLY A 18 1.886 4.411 -13.058 1.00 2.91 H new ATOM 0 HA3 GLY A 18 3.569 4.865 -13.236 1.00 2.91 H new ATOM 265 N ALA A 19 3.924 2.251 -11.677 1.00 2.35 N ATOM 266 CA ALA A 19 4.133 0.802 -11.503 1.00 2.48 C ATOM 267 C ALA A 19 4.131 0.330 -10.032 1.00 2.06 C ATOM 268 O ALA A 19 3.617 -0.744 -9.716 1.00 2.47 O ATOM 269 CB ALA A 19 5.453 0.414 -12.181 1.00 2.95 C ATOM 0 H ALA A 19 4.332 2.807 -10.926 1.00 2.35 H new ATOM 0 HA ALA A 19 3.284 0.300 -11.967 1.00 2.48 H new ATOM 0 HB1 ALA A 19 5.623 -0.656 -12.061 1.00 2.95 H new ATOM 0 HB2 ALA A 19 5.402 0.657 -13.242 1.00 2.95 H new ATOM 0 HB3 ALA A 19 6.274 0.965 -11.722 1.00 2.95 H new ATOM 275 N LYS A 20 4.686 1.129 -9.112 1.00 1.65 N ATOM 276 CA LYS A 20 4.934 0.759 -7.707 1.00 1.50 C ATOM 277 C LYS A 20 3.711 0.922 -6.785 1.00 1.45 C ATOM 278 O LYS A 20 3.872 1.261 -5.614 1.00 2.63 O ATOM 279 CB LYS A 20 6.151 1.532 -7.154 1.00 1.67 C ATOM 280 CG LYS A 20 7.410 1.506 -8.037 1.00 2.25 C ATOM 281 CD LYS A 20 8.555 2.196 -7.286 1.00 2.77 C ATOM 282 CE LYS A 20 9.857 2.189 -8.086 1.00 3.47 C ATOM 283 NZ LYS A 20 11.000 2.628 -7.253 1.00 4.60 N ATOM 0 H LYS A 20 4.985 2.080 -9.328 1.00 1.65 H new ATOM 0 HA LYS A 20 5.151 -0.309 -7.711 1.00 1.50 H new ATOM 0 HB2 LYS A 20 5.859 2.571 -6.998 1.00 1.67 H new ATOM 0 HB3 LYS A 20 6.406 1.122 -6.176 1.00 1.67 H new ATOM 0 HG2 LYS A 20 7.682 0.478 -8.277 1.00 2.25 H new ATOM 0 HG3 LYS A 20 7.219 2.014 -8.982 1.00 2.25 H new ATOM 0 HD2 LYS A 20 8.273 3.225 -7.063 1.00 2.77 H new ATOM 0 HD3 LYS A 20 8.715 1.695 -6.331 1.00 2.77 H new ATOM 0 HE2 LYS A 20 10.046 1.186 -8.468 1.00 3.47 H new ATOM 0 HE3 LYS A 20 9.760 2.846 -8.950 1.00 3.47 H new ATOM 0 HZ1 LYS A 20 11.870 2.613 -7.822 1.00 4.60 H new ATOM 0 HZ2 LYS A 20 10.828 3.594 -6.909 1.00 4.60 H new ATOM 0 HZ3 LYS A 20 11.106 1.985 -6.442 1.00 4.60 H new ATOM 297 N ARG A 21 2.482 0.717 -7.274 1.00 0.73 N ATOM 298 CA ARG A 21 1.269 0.872 -6.441 1.00 0.76 C ATOM 299 C ARG A 21 0.999 -0.366 -5.586 1.00 0.68 C ATOM 300 O ARG A 21 1.609 -1.409 -5.802 1.00 0.92 O ATOM 301 CB ARG A 21 0.047 1.278 -7.287 1.00 1.24 C ATOM 302 CG ARG A 21 -0.639 0.091 -7.985 1.00 1.49 C ATOM 303 CD ARG A 21 -1.823 0.584 -8.830 1.00 2.09 C ATOM 304 NE ARG A 21 -2.065 -0.252 -10.016 1.00 2.56 N ATOM 305 CZ ARG A 21 -2.669 -1.420 -10.096 1.00 2.98 C ATOM 306 NH1 ARG A 21 -3.050 -2.096 -9.058 1.00 3.39 N ATOM 307 NH2 ARG A 21 -2.909 -1.931 -11.264 1.00 3.98 N ATOM 0 H ARG A 21 2.295 0.444 -8.239 1.00 0.73 H new ATOM 0 HA ARG A 21 1.457 1.690 -5.746 1.00 0.76 H new ATOM 0 HB2 ARG A 21 -0.678 1.780 -6.646 1.00 1.24 H new ATOM 0 HB3 ARG A 21 0.361 2.000 -8.041 1.00 1.24 H new ATOM 0 HG2 ARG A 21 0.078 -0.431 -8.619 1.00 1.49 H new ATOM 0 HG3 ARG A 21 -0.987 -0.626 -7.241 1.00 1.49 H new ATOM 0 HD2 ARG A 21 -2.722 0.600 -8.213 1.00 2.09 H new ATOM 0 HD3 ARG A 21 -1.635 1.610 -9.147 1.00 2.09 H new ATOM 0 HE ARG A 21 -1.717 0.125 -10.898 1.00 2.56 H new ATOM 0 HH11 ARG A 21 -2.886 -1.728 -8.121 1.00 3.39 H new ATOM 0 HH12 ARG A 21 -3.514 -2.996 -9.178 1.00 3.39 H new ATOM 0 HH21 ARG A 21 -2.631 -1.429 -12.107 1.00 3.98 H new ATOM 0 HH22 ARG A 21 -3.376 -2.835 -11.339 1.00 3.98 H new ATOM 321 N CYS A 22 0.058 -0.254 -4.647 1.00 0.78 N ATOM 322 CA CYS A 22 -0.438 -1.363 -3.835 1.00 0.94 C ATOM 323 C CYS A 22 -0.672 -2.669 -4.627 1.00 1.16 C ATOM 324 O CYS A 22 -1.018 -2.655 -5.804 1.00 1.43 O ATOM 325 CB CYS A 22 -1.723 -0.893 -3.152 1.00 1.17 C ATOM 326 SG CYS A 22 -1.508 0.401 -1.897 1.00 0.92 S ATOM 0 H CYS A 22 -0.391 0.635 -4.426 1.00 0.78 H new ATOM 0 HA CYS A 22 0.328 -1.623 -3.105 1.00 0.94 H new ATOM 0 HB2 CYS A 22 -2.407 -0.524 -3.916 1.00 1.17 H new ATOM 0 HB3 CYS A 22 -2.202 -1.753 -2.684 1.00 1.17 H new ATOM 0 HG CYS A 22 -2.665 0.715 -1.395 1.00 0.92 H new ATOM 331 N GLY A 23 -0.466 -3.825 -3.996 1.00 1.65 N ATOM 332 CA GLY A 23 -0.482 -5.131 -4.678 1.00 1.99 C ATOM 333 C GLY A 23 0.803 -5.466 -5.455 1.00 2.02 C ATOM 334 O GLY A 23 1.160 -6.645 -5.555 1.00 2.47 O ATOM 0 H GLY A 23 -0.282 -3.888 -2.995 1.00 1.65 H new ATOM 0 HA2 GLY A 23 -0.656 -5.911 -3.936 1.00 1.99 H new ATOM 0 HA3 GLY A 23 -1.325 -5.155 -5.369 1.00 1.99 H new ATOM 338 N THR A 24 1.528 -4.457 -5.958 1.00 1.71 N ATOM 339 CA THR A 24 2.818 -4.580 -6.672 1.00 1.89 C ATOM 340 C THR A 24 3.797 -3.444 -6.307 1.00 1.78 C ATOM 341 O THR A 24 4.467 -2.887 -7.185 1.00 2.38 O ATOM 342 CB THR A 24 2.623 -4.677 -8.204 1.00 2.26 C ATOM 343 OG1 THR A 24 1.868 -3.595 -8.713 1.00 3.12 O ATOM 344 CG2 THR A 24 1.903 -5.955 -8.635 1.00 3.38 C ATOM 0 H THR A 24 1.222 -3.487 -5.878 1.00 1.71 H new ATOM 0 HA THR A 24 3.267 -5.515 -6.337 1.00 1.89 H new ATOM 0 HB THR A 24 3.636 -4.668 -8.606 1.00 2.26 H new ATOM 0 HG1 THR A 24 1.769 -3.693 -9.683 1.00 3.12 H new ATOM 0 HG21 THR A 24 1.796 -5.964 -9.720 1.00 3.38 H new ATOM 0 HG22 THR A 24 2.482 -6.823 -8.320 1.00 3.38 H new ATOM 0 HG23 THR A 24 0.916 -5.990 -8.173 1.00 3.38 H new ATOM 352 N CYS A 25 3.869 -3.054 -5.025 1.00 1.38 N ATOM 353 CA CYS A 25 4.570 -1.843 -4.582 1.00 1.56 C ATOM 354 C CYS A 25 6.069 -2.088 -4.427 1.00 1.92 C ATOM 355 O CYS A 25 6.884 -1.637 -5.240 1.00 3.36 O ATOM 356 CB CYS A 25 3.897 -1.284 -3.313 1.00 1.26 C ATOM 357 SG CYS A 25 3.964 -2.318 -1.818 1.00 0.84 S ATOM 0 H CYS A 25 3.438 -3.576 -4.262 1.00 1.38 H new ATOM 0 HA CYS A 25 4.487 -1.075 -5.351 1.00 1.56 H new ATOM 0 HB2 CYS A 25 4.357 -0.323 -3.081 1.00 1.26 H new ATOM 0 HB3 CYS A 25 2.850 -1.089 -3.543 1.00 1.26 H new ATOM 0 HG CYS A 25 3.358 -1.709 -0.842 1.00 0.84 H new ATOM 362 N ARG A 26 6.406 -2.875 -3.409 1.00 1.36 N ATOM 363 CA ARG A 26 7.727 -3.467 -3.140 1.00 1.65 C ATOM 364 C ARG A 26 7.578 -4.677 -2.213 1.00 1.58 C ATOM 365 O ARG A 26 8.185 -5.714 -2.481 1.00 2.24 O ATOM 366 CB ARG A 26 8.626 -2.377 -2.535 1.00 2.13 C ATOM 367 CG ARG A 26 10.106 -2.733 -2.342 1.00 2.47 C ATOM 368 CD ARG A 26 10.942 -2.526 -3.620 1.00 3.22 C ATOM 369 NE ARG A 26 10.846 -3.640 -4.576 1.00 3.83 N ATOM 370 CZ ARG A 26 11.492 -4.790 -4.518 1.00 3.95 C ATOM 371 NH1 ARG A 26 12.247 -5.138 -3.514 1.00 3.51 N ATOM 372 NH2 ARG A 26 11.377 -5.604 -5.516 1.00 5.32 N ATOM 0 H ARG A 26 5.723 -3.138 -2.699 1.00 1.36 H new ATOM 0 HA ARG A 26 8.188 -3.829 -4.059 1.00 1.65 H new ATOM 0 HB2 ARG A 26 8.569 -1.495 -3.174 1.00 2.13 H new ATOM 0 HB3 ARG A 26 8.214 -2.096 -1.566 1.00 2.13 H new ATOM 0 HG2 ARG A 26 10.520 -2.122 -1.540 1.00 2.47 H new ATOM 0 HG3 ARG A 26 10.186 -3.773 -2.025 1.00 2.47 H new ATOM 0 HD2 ARG A 26 10.618 -1.608 -4.111 1.00 3.22 H new ATOM 0 HD3 ARG A 26 11.987 -2.387 -3.342 1.00 3.22 H new ATOM 0 HE ARG A 26 10.214 -3.510 -5.366 1.00 3.83 H new ATOM 0 HH11 ARG A 26 12.362 -4.508 -2.720 1.00 3.51 H new ATOM 0 HH12 ARG A 26 12.723 -6.040 -3.523 1.00 3.51 H new ATOM 0 HH21 ARG A 26 10.800 -5.350 -6.318 1.00 5.32 H new ATOM 0 HH22 ARG A 26 11.864 -6.500 -5.502 1.00 5.32 H new ATOM 386 N GLN A 27 6.697 -4.574 -1.213 1.00 1.22 N ATOM 387 CA GLN A 27 6.190 -5.681 -0.393 1.00 1.61 C ATOM 388 C GLN A 27 4.793 -5.334 0.170 1.00 1.42 C ATOM 389 O GLN A 27 4.617 -5.039 1.353 1.00 2.62 O ATOM 390 CB GLN A 27 7.247 -6.052 0.672 1.00 2.65 C ATOM 391 CG GLN A 27 6.862 -7.131 1.697 1.00 3.26 C ATOM 392 CD GLN A 27 6.393 -8.464 1.121 1.00 4.18 C ATOM 393 OE1 GLN A 27 6.700 -8.846 0.000 1.00 5.18 O ATOM 394 NE2 GLN A 27 5.667 -9.237 1.893 1.00 4.91 N ATOM 0 H GLN A 27 6.299 -3.675 -0.940 1.00 1.22 H new ATOM 0 HA GLN A 27 6.038 -6.578 -0.994 1.00 1.61 H new ATOM 0 HB2 GLN A 27 8.147 -6.384 0.154 1.00 2.65 H new ATOM 0 HB3 GLN A 27 7.509 -5.146 1.218 1.00 2.65 H new ATOM 0 HG2 GLN A 27 7.723 -7.318 2.339 1.00 3.26 H new ATOM 0 HG3 GLN A 27 6.071 -6.734 2.333 1.00 3.26 H new ATOM 0 HE21 GLN A 27 5.408 -8.924 2.829 1.00 4.91 H new ATOM 0 HE22 GLN A 27 5.362 -10.151 1.558 1.00 4.91 H new ATOM 403 N PHE A 28 3.778 -5.353 -0.695 1.00 0.96 N ATOM 404 CA PHE A 28 2.348 -5.334 -0.363 1.00 1.00 C ATOM 405 C PHE A 28 1.985 -6.281 0.794 1.00 1.43 C ATOM 406 O PHE A 28 1.408 -5.801 1.767 1.00 3.28 O ATOM 407 CB PHE A 28 1.590 -5.665 -1.662 1.00 0.82 C ATOM 408 CG PHE A 28 0.245 -6.367 -1.573 1.00 0.76 C ATOM 409 CD1 PHE A 28 -0.902 -5.693 -1.116 1.00 1.61 C ATOM 410 CD2 PHE A 28 0.117 -7.671 -2.092 1.00 1.99 C ATOM 411 CE1 PHE A 28 -2.164 -6.308 -1.210 1.00 1.80 C ATOM 412 CE2 PHE A 28 -1.145 -8.283 -2.185 1.00 2.08 C ATOM 413 CZ PHE A 28 -2.288 -7.598 -1.747 1.00 1.26 C ATOM 0 H PHE A 28 3.938 -5.384 -1.702 1.00 0.96 H new ATOM 0 HA PHE A 28 2.061 -4.350 0.008 1.00 1.00 H new ATOM 0 HB2 PHE A 28 1.438 -4.730 -2.201 1.00 0.82 H new ATOM 0 HB3 PHE A 28 2.244 -6.284 -2.276 1.00 0.82 H new ATOM 0 HD1 PHE A 28 -0.814 -4.703 -0.693 1.00 1.61 H new ATOM 0 HD2 PHE A 28 0.996 -8.205 -2.421 1.00 1.99 H new ATOM 0 HE1 PHE A 28 -3.043 -5.783 -0.866 1.00 1.80 H new ATOM 0 HE2 PHE A 28 -1.234 -9.279 -2.593 1.00 2.08 H new ATOM 0 HZ PHE A 28 -3.260 -8.062 -1.823 1.00 1.26 H new ATOM 423 N ARG A 29 2.449 -7.544 0.751 1.00 1.73 N ATOM 424 CA ARG A 29 2.106 -8.672 1.653 1.00 1.73 C ATOM 425 C ARG A 29 0.743 -9.330 1.316 1.00 1.68 C ATOM 426 O ARG A 29 -0.259 -9.059 1.976 1.00 1.83 O ATOM 427 CB ARG A 29 2.296 -8.256 3.133 1.00 2.01 C ATOM 428 CG ARG A 29 2.476 -9.398 4.140 1.00 2.27 C ATOM 429 CD ARG A 29 1.177 -10.127 4.506 1.00 1.73 C ATOM 430 NE ARG A 29 1.412 -11.105 5.583 1.00 2.44 N ATOM 431 CZ ARG A 29 1.171 -12.401 5.553 1.00 3.17 C ATOM 432 NH1 ARG A 29 0.532 -12.982 4.582 1.00 4.09 N ATOM 433 NH2 ARG A 29 1.596 -13.170 6.503 1.00 3.84 N ATOM 0 H ARG A 29 3.120 -7.828 0.038 1.00 1.73 H new ATOM 0 HA ARG A 29 2.812 -9.484 1.478 1.00 1.73 H new ATOM 0 HB2 ARG A 29 3.167 -7.603 3.196 1.00 2.01 H new ATOM 0 HB3 ARG A 29 1.432 -7.665 3.436 1.00 2.01 H new ATOM 0 HG2 ARG A 29 3.181 -10.121 3.730 1.00 2.27 H new ATOM 0 HG3 ARG A 29 2.923 -8.997 5.050 1.00 2.27 H new ATOM 0 HD2 ARG A 29 0.426 -9.404 4.823 1.00 1.73 H new ATOM 0 HD3 ARG A 29 0.780 -10.635 3.627 1.00 1.73 H new ATOM 0 HE ARG A 29 1.806 -10.738 6.449 1.00 2.44 H new ATOM 0 HH11 ARG A 29 0.191 -12.431 3.794 1.00 4.09 H new ATOM 0 HH12 ARG A 29 0.372 -13.989 4.607 1.00 4.09 H new ATOM 0 HH21 ARG A 29 2.122 -12.775 7.283 1.00 3.84 H new ATOM 0 HH22 ARG A 29 1.405 -14.172 6.472 1.00 3.84 H new ATOM 447 N PRO A 30 0.698 -10.262 0.337 1.00 1.60 N ATOM 448 CA PRO A 30 -0.511 -11.011 -0.047 1.00 1.64 C ATOM 449 C PRO A 30 -1.069 -11.880 1.101 1.00 1.98 C ATOM 450 O PRO A 30 -0.322 -12.162 2.046 1.00 2.23 O ATOM 451 CB PRO A 30 -0.095 -11.880 -1.246 1.00 1.62 C ATOM 452 CG PRO A 30 1.216 -11.281 -1.742 1.00 1.77 C ATOM 453 CD PRO A 30 1.822 -10.697 -0.476 1.00 1.60 C ATOM 0 HA PRO A 30 -1.320 -10.324 -0.296 1.00 1.64 H new ATOM 0 HB2 PRO A 30 0.035 -12.921 -0.951 1.00 1.62 H new ATOM 0 HB3 PRO A 30 -0.855 -11.863 -2.027 1.00 1.62 H new ATOM 0 HG2 PRO A 30 1.862 -12.037 -2.188 1.00 1.77 H new ATOM 0 HG3 PRO A 30 1.049 -10.516 -2.500 1.00 1.77 H new ATOM 0 HD2 PRO A 30 2.420 -11.441 0.050 1.00 1.60 H new ATOM 0 HD3 PRO A 30 2.483 -9.862 -0.708 1.00 1.60 H new ATOM 461 N PRO A 31 -2.326 -12.375 1.038 1.00 2.14 N ATOM 462 CA PRO A 31 -3.194 -12.424 -0.151 1.00 2.17 C ATOM 463 C PRO A 31 -3.913 -11.111 -0.509 1.00 1.84 C ATOM 464 O PRO A 31 -3.970 -10.737 -1.684 1.00 1.99 O ATOM 465 CB PRO A 31 -4.211 -13.541 0.132 1.00 2.70 C ATOM 466 CG PRO A 31 -3.595 -14.367 1.253 1.00 3.29 C ATOM 467 CD PRO A 31 -2.833 -13.309 2.038 1.00 2.61 C ATOM 0 HA PRO A 31 -2.571 -12.608 -1.027 1.00 2.17 H new ATOM 0 HB2 PRO A 31 -5.175 -13.129 0.430 1.00 2.70 H new ATOM 0 HB3 PRO A 31 -4.385 -14.149 -0.756 1.00 2.70 H new ATOM 0 HG2 PRO A 31 -4.353 -14.860 1.861 1.00 3.29 H new ATOM 0 HG3 PRO A 31 -2.936 -15.147 0.871 1.00 3.29 H new ATOM 0 HD2 PRO A 31 -3.484 -12.805 2.752 1.00 2.61 H new ATOM 0 HD3 PRO A 31 -2.018 -13.754 2.609 1.00 2.61 H new ATOM 475 N SER A 32 -4.444 -10.407 0.498 1.00 1.52 N ATOM 476 CA SER A 32 -5.335 -9.237 0.340 1.00 1.46 C ATOM 477 C SER A 32 -5.057 -8.151 1.392 1.00 1.11 C ATOM 478 O SER A 32 -5.969 -7.494 1.903 1.00 1.25 O ATOM 479 CB SER A 32 -6.809 -9.679 0.401 1.00 1.88 C ATOM 480 OG SER A 32 -7.108 -10.739 -0.497 1.00 2.81 O ATOM 0 H SER A 32 -4.264 -10.637 1.475 1.00 1.52 H new ATOM 0 HA SER A 32 -5.130 -8.800 -0.637 1.00 1.46 H new ATOM 0 HB2 SER A 32 -7.047 -9.993 1.417 1.00 1.88 H new ATOM 0 HB3 SER A 32 -7.448 -8.826 0.173 1.00 1.88 H new ATOM 0 HG SER A 32 -8.054 -10.980 -0.415 1.00 2.81 H new ATOM 486 N SER A 33 -3.787 -8.008 1.769 1.00 0.80 N ATOM 487 CA SER A 33 -3.361 -7.465 3.062 1.00 0.75 C ATOM 488 C SER A 33 -2.189 -6.487 2.921 1.00 0.59 C ATOM 489 O SER A 33 -1.559 -6.413 1.873 1.00 0.59 O ATOM 490 CB SER A 33 -2.995 -8.643 3.977 1.00 0.89 C ATOM 491 OG SER A 33 -4.144 -9.445 4.209 1.00 1.18 O ATOM 0 H SER A 33 -3.005 -8.273 1.170 1.00 0.80 H new ATOM 0 HA SER A 33 -4.179 -6.891 3.497 1.00 0.75 H new ATOM 0 HB2 SER A 33 -2.209 -9.242 3.518 1.00 0.89 H new ATOM 0 HB3 SER A 33 -2.602 -8.272 4.923 1.00 0.89 H new ATOM 0 HG SER A 33 -3.906 -10.196 4.792 1.00 1.18 H new ATOM 497 N CYS A 34 -1.924 -5.696 3.963 1.00 0.74 N ATOM 498 CA CYS A 34 -0.725 -4.858 4.114 1.00 0.93 C ATOM 499 C CYS A 34 -0.492 -4.584 5.624 1.00 1.75 C ATOM 500 O CYS A 34 -0.958 -5.342 6.485 1.00 1.82 O ATOM 501 CB CYS A 34 -0.872 -3.606 3.202 1.00 0.70 C ATOM 502 SG CYS A 34 0.467 -2.413 3.213 1.00 0.94 S ATOM 0 H CYS A 34 -2.560 -5.616 4.756 1.00 0.74 H new ATOM 0 HA CYS A 34 0.186 -5.351 3.774 1.00 0.93 H new ATOM 0 HB2 CYS A 34 -1.007 -3.951 2.177 1.00 0.70 H new ATOM 0 HB3 CYS A 34 -1.787 -3.087 3.487 1.00 0.70 H new ATOM 0 HG CYS A 34 0.072 -1.312 2.647 1.00 0.94 H new ATOM 507 N ILE A 35 0.269 -3.543 5.960 1.00 2.63 N ATOM 508 CA ILE A 35 0.370 -2.960 7.324 1.00 3.71 C ATOM 509 C ILE A 35 0.528 -1.438 7.206 1.00 3.76 C ATOM 510 O ILE A 35 -0.113 -0.674 7.929 1.00 4.83 O ATOM 511 CB ILE A 35 1.545 -3.525 8.170 1.00 4.51 C ATOM 512 CG1 ILE A 35 1.776 -5.051 8.043 1.00 4.35 C ATOM 513 CG2 ILE A 35 1.313 -3.149 9.646 1.00 5.93 C ATOM 514 CD1 ILE A 35 3.063 -5.555 8.711 1.00 4.93 C ATOM 0 H ILE A 35 0.855 -3.058 5.280 1.00 2.63 H new ATOM 0 HA ILE A 35 -0.547 -3.234 7.846 1.00 3.71 H new ATOM 0 HB ILE A 35 2.453 -3.072 7.772 1.00 4.51 H new ATOM 0 HG12 ILE A 35 0.925 -5.573 8.481 1.00 4.35 H new ATOM 0 HG13 ILE A 35 1.802 -5.316 6.986 1.00 4.35 H new ATOM 0 HG21 ILE A 35 2.130 -3.539 10.253 1.00 5.93 H new ATOM 0 HG22 ILE A 35 1.274 -2.064 9.743 1.00 5.93 H new ATOM 0 HG23 ILE A 35 0.371 -3.578 9.987 1.00 5.93 H new ATOM 0 HD11 ILE A 35 3.146 -6.633 8.574 1.00 4.93 H new ATOM 0 HD12 ILE A 35 3.924 -5.064 8.258 1.00 4.93 H new ATOM 0 HD13 ILE A 35 3.034 -5.326 9.776 1.00 4.93 H new ATOM 526 N THR A 36 1.312 -1.019 6.210 1.00 2.76 N ATOM 527 CA THR A 36 1.448 0.347 5.690 1.00 2.89 C ATOM 528 C THR A 36 0.151 0.892 5.071 1.00 3.21 C ATOM 529 O THR A 36 0.020 2.106 4.930 1.00 4.24 O ATOM 530 CB THR A 36 2.618 0.410 4.689 1.00 2.21 C ATOM 531 OG1 THR A 36 2.842 -0.848 4.082 1.00 2.41 O ATOM 532 CG2 THR A 36 3.947 0.707 5.368 1.00 2.12 C ATOM 0 H THR A 36 1.913 -1.672 5.708 1.00 2.76 H new ATOM 0 HA THR A 36 1.663 0.997 6.538 1.00 2.89 H new ATOM 0 HB THR A 36 2.329 1.189 3.983 1.00 2.21 H new ATOM 0 HG1 THR A 36 2.055 -1.102 3.556 1.00 2.41 H new ATOM 0 HG21 THR A 36 4.739 0.741 4.619 1.00 2.12 H new ATOM 0 HG22 THR A 36 3.888 1.669 5.878 1.00 2.12 H new ATOM 0 HG23 THR A 36 4.167 -0.075 6.094 1.00 2.12 H new ATOM 540 N VAL A 37 -0.855 0.032 4.853 1.00 2.59 N ATOM 541 CA VAL A 37 -2.215 0.225 5.400 1.00 2.44 C ATOM 542 C VAL A 37 -2.678 -1.073 6.081 1.00 1.98 C ATOM 543 O VAL A 37 -2.396 -2.167 5.601 1.00 1.85 O ATOM 544 CB VAL A 37 -3.239 0.673 4.339 1.00 2.64 C ATOM 545 CG1 VAL A 37 -4.610 0.972 4.969 1.00 3.57 C ATOM 546 CG2 VAL A 37 -2.818 1.954 3.616 1.00 2.92 C ATOM 0 H VAL A 37 -0.754 -0.816 4.295 1.00 2.59 H new ATOM 0 HA VAL A 37 -2.161 1.034 6.128 1.00 2.44 H new ATOM 0 HB VAL A 37 -3.293 -0.159 3.637 1.00 2.64 H new ATOM 0 HG11 VAL A 37 -5.307 1.285 4.192 1.00 3.57 H new ATOM 0 HG12 VAL A 37 -4.990 0.074 5.457 1.00 3.57 H new ATOM 0 HG13 VAL A 37 -4.506 1.769 5.705 1.00 3.57 H new ATOM 0 HG21 VAL A 37 -3.576 2.223 2.880 1.00 2.92 H new ATOM 0 HG22 VAL A 37 -2.712 2.762 4.340 1.00 2.92 H new ATOM 0 HG23 VAL A 37 -1.865 1.791 3.112 1.00 2.92 H new ATOM 556 N GLU A 38 -3.384 -0.981 7.208 1.00 1.85 N ATOM 557 CA GLU A 38 -3.906 -2.142 7.946 1.00 1.61 C ATOM 558 C GLU A 38 -5.038 -2.860 7.174 1.00 1.51 C ATOM 559 O GLU A 38 -5.940 -2.226 6.624 1.00 1.87 O ATOM 560 CB GLU A 38 -4.373 -1.651 9.321 1.00 1.97 C ATOM 561 CG GLU A 38 -4.924 -2.720 10.289 1.00 2.11 C ATOM 562 CD GLU A 38 -3.846 -3.525 11.037 1.00 3.34 C ATOM 563 OE1 GLU A 38 -2.715 -3.702 10.520 1.00 4.61 O ATOM 564 OE2 GLU A 38 -4.116 -4.002 12.169 1.00 3.97 O ATOM 0 H GLU A 38 -3.615 -0.088 7.644 1.00 1.85 H new ATOM 0 HA GLU A 38 -3.119 -2.887 8.066 1.00 1.61 H new ATOM 0 HB2 GLU A 38 -3.535 -1.152 9.807 1.00 1.97 H new ATOM 0 HB3 GLU A 38 -5.147 -0.899 9.169 1.00 1.97 H new ATOM 0 HG2 GLU A 38 -5.567 -2.231 11.021 1.00 2.11 H new ATOM 0 HG3 GLU A 38 -5.550 -3.412 9.726 1.00 2.11 H new ATOM 571 N SER A 39 -5.001 -4.195 7.162 1.00 1.32 N ATOM 572 CA SER A 39 -5.789 -5.077 6.279 1.00 1.39 C ATOM 573 C SER A 39 -7.293 -5.174 6.621 1.00 1.76 C ATOM 574 O SER A 39 -7.671 -4.933 7.777 1.00 1.91 O ATOM 575 CB SER A 39 -5.183 -6.488 6.333 1.00 1.45 C ATOM 576 OG SER A 39 -3.780 -6.430 6.161 1.00 2.23 O ATOM 0 H SER A 39 -4.396 -4.720 7.793 1.00 1.32 H new ATOM 0 HA SER A 39 -5.737 -4.631 5.286 1.00 1.39 H new ATOM 0 HB2 SER A 39 -5.419 -6.956 7.289 1.00 1.45 H new ATOM 0 HB3 SER A 39 -5.626 -7.111 5.555 1.00 1.45 H new ATOM 0 HG SER A 39 -3.360 -7.171 6.646 1.00 2.23 H new ATOM 582 N PRO A 40 -8.167 -5.598 5.677 1.00 2.06 N ATOM 583 CA PRO A 40 -7.903 -5.886 4.256 1.00 2.02 C ATOM 584 C PRO A 40 -7.740 -4.628 3.393 1.00 1.89 C ATOM 585 O PRO A 40 -8.296 -3.571 3.710 1.00 2.14 O ATOM 586 CB PRO A 40 -9.083 -6.735 3.762 1.00 2.64 C ATOM 587 CG PRO A 40 -9.768 -7.212 5.040 1.00 3.35 C ATOM 588 CD PRO A 40 -9.510 -6.056 5.997 1.00 2.67 C ATOM 0 HA PRO A 40 -6.951 -6.409 4.166 1.00 2.02 H new ATOM 0 HB2 PRO A 40 -9.762 -6.149 3.142 1.00 2.64 H new ATOM 0 HB3 PRO A 40 -8.742 -7.575 3.156 1.00 2.64 H new ATOM 0 HG2 PRO A 40 -10.834 -7.386 4.890 1.00 3.35 H new ATOM 0 HG3 PRO A 40 -9.341 -8.146 5.406 1.00 3.35 H new ATOM 0 HD2 PRO A 40 -10.242 -5.260 5.861 1.00 2.67 H new ATOM 0 HD3 PRO A 40 -9.580 -6.380 7.035 1.00 2.67 H new ATOM 596 N ILE A 41 -6.999 -4.743 2.287 1.00 1.66 N ATOM 597 CA ILE A 41 -6.581 -3.612 1.437 1.00 1.52 C ATOM 598 C ILE A 41 -6.796 -3.883 -0.063 1.00 1.58 C ATOM 599 O ILE A 41 -7.165 -4.993 -0.458 1.00 1.67 O ATOM 600 CB ILE A 41 -5.122 -3.235 1.799 1.00 1.20 C ATOM 601 CG1 ILE A 41 -4.714 -1.786 1.465 1.00 1.49 C ATOM 602 CG2 ILE A 41 -4.121 -4.188 1.136 1.00 1.74 C ATOM 603 CD1 ILE A 41 -5.644 -0.737 2.081 1.00 2.90 C ATOM 0 H ILE A 41 -6.663 -5.643 1.946 1.00 1.66 H new ATOM 0 HA ILE A 41 -7.219 -2.752 1.640 1.00 1.52 H new ATOM 0 HB ILE A 41 -5.093 -3.327 2.885 1.00 1.20 H new ATOM 0 HG12 ILE A 41 -3.697 -1.612 1.818 1.00 1.49 H new ATOM 0 HG13 ILE A 41 -4.702 -1.660 0.382 1.00 1.49 H new ATOM 0 HG21 ILE A 41 -3.106 -3.898 1.409 1.00 1.74 H new ATOM 0 HG22 ILE A 41 -4.310 -5.207 1.474 1.00 1.74 H new ATOM 0 HG23 ILE A 41 -4.234 -4.138 0.053 1.00 1.74 H new ATOM 0 HD11 ILE A 41 -5.300 0.260 1.807 1.00 2.90 H new ATOM 0 HD12 ILE A 41 -6.658 -0.886 1.709 1.00 2.90 H new ATOM 0 HD13 ILE A 41 -5.637 -0.837 3.166 1.00 2.90 H new ATOM 615 N SER A 42 -6.626 -2.867 -0.908 1.00 1.63 N ATOM 616 CA SER A 42 -6.758 -2.959 -2.370 1.00 1.73 C ATOM 617 C SER A 42 -5.401 -3.026 -3.078 1.00 1.44 C ATOM 618 O SER A 42 -4.363 -2.756 -2.482 1.00 1.50 O ATOM 619 CB SER A 42 -7.516 -1.733 -2.875 1.00 1.90 C ATOM 620 OG SER A 42 -8.058 -1.975 -4.162 1.00 2.20 O ATOM 0 H SER A 42 -6.386 -1.928 -0.590 1.00 1.63 H new ATOM 0 HA SER A 42 -7.295 -3.880 -2.596 1.00 1.73 H new ATOM 0 HB2 SER A 42 -8.316 -1.482 -2.179 1.00 1.90 H new ATOM 0 HB3 SER A 42 -6.845 -0.875 -2.913 1.00 1.90 H new ATOM 0 HG SER A 42 -8.529 -1.174 -4.475 1.00 2.20 H new ATOM 626 N GLU A 43 -5.417 -3.289 -4.385 1.00 1.49 N ATOM 627 CA GLU A 43 -4.297 -2.972 -5.280 1.00 1.66 C ATOM 628 C GLU A 43 -4.323 -1.514 -5.790 1.00 1.62 C ATOM 629 O GLU A 43 -3.371 -1.063 -6.422 1.00 2.17 O ATOM 630 CB GLU A 43 -4.211 -4.001 -6.416 1.00 2.40 C ATOM 631 CG GLU A 43 -5.375 -3.903 -7.408 1.00 2.59 C ATOM 632 CD GLU A 43 -5.171 -4.877 -8.566 1.00 3.71 C ATOM 633 OE1 GLU A 43 -5.901 -5.895 -8.637 1.00 4.02 O ATOM 634 OE2 GLU A 43 -4.265 -4.632 -9.398 1.00 4.95 O ATOM 0 H GLU A 43 -6.207 -3.729 -4.857 1.00 1.49 H new ATOM 0 HA GLU A 43 -3.380 -3.045 -4.696 1.00 1.66 H new ATOM 0 HB2 GLU A 43 -3.272 -3.863 -6.952 1.00 2.40 H new ATOM 0 HB3 GLU A 43 -4.190 -5.004 -5.989 1.00 2.40 H new ATOM 0 HG2 GLU A 43 -6.314 -4.124 -6.900 1.00 2.59 H new ATOM 0 HG3 GLU A 43 -5.451 -2.885 -7.790 1.00 2.59 H new ATOM 641 N ASN A 44 -5.378 -0.742 -5.503 1.00 1.48 N ATOM 642 CA ASN A 44 -5.371 0.716 -5.666 1.00 1.95 C ATOM 643 C ASN A 44 -4.889 1.402 -4.371 1.00 2.08 C ATOM 644 O ASN A 44 -5.237 0.964 -3.275 1.00 3.65 O ATOM 645 CB ASN A 44 -6.739 1.204 -6.185 1.00 2.16 C ATOM 646 CG ASN A 44 -7.816 1.367 -5.124 1.00 3.50 C ATOM 647 OD1 ASN A 44 -8.648 0.494 -4.900 1.00 4.67 O ATOM 648 ND2 ASN A 44 -7.835 2.483 -4.438 1.00 4.32 N ATOM 0 H ASN A 44 -6.261 -1.111 -5.151 1.00 1.48 H new ATOM 0 HA ASN A 44 -4.650 1.006 -6.430 1.00 1.95 H new ATOM 0 HB2 ASN A 44 -6.598 2.162 -6.686 1.00 2.16 H new ATOM 0 HB3 ASN A 44 -7.096 0.500 -6.937 1.00 2.16 H new ATOM 0 HD21 ASN A 44 -8.542 2.626 -3.717 1.00 4.32 H new ATOM 0 HD22 ASN A 44 -7.143 3.208 -4.625 1.00 4.32 H new ATOM 655 N GLY A 45 -4.097 2.470 -4.483 1.00 2.09 N ATOM 656 CA GLY A 45 -3.637 3.286 -3.356 1.00 2.07 C ATOM 657 C GLY A 45 -2.224 3.815 -3.573 1.00 1.94 C ATOM 658 O GLY A 45 -2.051 4.844 -4.216 1.00 2.96 O ATOM 0 H GLY A 45 -3.748 2.800 -5.383 1.00 2.09 H new ATOM 0 HA2 GLY A 45 -4.320 4.124 -3.213 1.00 2.07 H new ATOM 0 HA3 GLY A 45 -3.665 2.692 -2.443 1.00 2.07 H new ATOM 662 N TRP A 46 -1.225 3.046 -3.119 1.00 1.48 N ATOM 663 CA TRP A 46 0.176 3.433 -2.884 1.00 2.24 C ATOM 664 C TRP A 46 0.357 4.305 -1.628 1.00 1.79 C ATOM 665 O TRP A 46 0.063 5.504 -1.631 1.00 2.09 O ATOM 666 CB TRP A 46 0.806 4.059 -4.141 1.00 3.47 C ATOM 667 CG TRP A 46 2.280 4.325 -4.130 1.00 4.66 C ATOM 668 CD1 TRP A 46 3.233 3.515 -3.621 1.00 5.05 C ATOM 669 CD2 TRP A 46 2.998 5.485 -4.667 1.00 5.81 C ATOM 670 NE1 TRP A 46 4.473 4.090 -3.797 1.00 6.32 N ATOM 671 CE2 TRP A 46 4.391 5.316 -4.414 1.00 6.82 C ATOM 672 CE3 TRP A 46 2.623 6.638 -5.395 1.00 6.22 C ATOM 673 CZ2 TRP A 46 5.350 6.266 -4.795 1.00 8.09 C ATOM 674 CZ3 TRP A 46 3.578 7.597 -5.791 1.00 7.52 C ATOM 675 CH2 TRP A 46 4.936 7.423 -5.474 1.00 8.42 C ATOM 0 H TRP A 46 -1.385 2.065 -2.889 1.00 1.48 H new ATOM 0 HA TRP A 46 0.725 2.515 -2.676 1.00 2.24 H new ATOM 0 HB2 TRP A 46 0.591 3.403 -4.984 1.00 3.47 H new ATOM 0 HB3 TRP A 46 0.298 5.004 -4.334 1.00 3.47 H new ATOM 0 HD1 TRP A 46 3.051 2.561 -3.148 1.00 5.05 H new ATOM 0 HE1 TRP A 46 5.349 3.657 -3.504 1.00 6.32 H new ATOM 0 HE3 TRP A 46 1.585 6.787 -5.653 1.00 6.22 H new ATOM 0 HZ2 TRP A 46 6.394 6.109 -4.569 1.00 8.09 H new ATOM 0 HZ3 TRP A 46 3.264 8.471 -6.342 1.00 7.52 H new ATOM 0 HH2 TRP A 46 5.658 8.176 -5.752 1.00 8.42 H new ATOM 686 N CYS A 47 0.889 3.724 -0.547 1.00 1.46 N ATOM 687 CA CYS A 47 1.434 4.513 0.558 1.00 1.39 C ATOM 688 C CYS A 47 2.784 5.108 0.150 1.00 1.72 C ATOM 689 O CYS A 47 3.509 4.567 -0.687 1.00 2.12 O ATOM 690 CB CYS A 47 1.522 3.667 1.832 1.00 1.15 C ATOM 691 SG CYS A 47 2.923 2.551 1.745 1.00 0.93 S ATOM 0 H CYS A 47 0.953 2.714 -0.416 1.00 1.46 H new ATOM 0 HA CYS A 47 0.764 5.343 0.783 1.00 1.39 H new ATOM 0 HB2 CYS A 47 1.620 4.317 2.702 1.00 1.15 H new ATOM 0 HB3 CYS A 47 0.602 3.097 1.962 1.00 1.15 H new ATOM 0 HG CYS A 47 2.513 1.327 1.897 1.00 0.93 H new ATOM 696 N ARG A 48 3.145 6.247 0.738 1.00 1.79 N ATOM 697 CA ARG A 48 4.396 6.948 0.419 1.00 2.18 C ATOM 698 C ARG A 48 5.578 6.482 1.286 1.00 2.25 C ATOM 699 O ARG A 48 6.602 7.167 1.319 1.00 2.81 O ATOM 700 CB ARG A 48 4.157 8.470 0.391 1.00 2.53 C ATOM 701 CG ARG A 48 2.987 8.923 -0.512 1.00 2.61 C ATOM 702 CD ARG A 48 2.979 8.290 -1.916 1.00 3.44 C ATOM 703 NE ARG A 48 2.204 9.095 -2.878 1.00 4.69 N ATOM 704 CZ ARG A 48 1.133 8.756 -3.574 1.00 6.23 C ATOM 705 NH1 ARG A 48 0.419 7.688 -3.356 1.00 7.10 N ATOM 706 NH2 ARG A 48 0.724 9.504 -4.556 1.00 7.42 N ATOM 0 H ARG A 48 2.582 6.713 1.449 1.00 1.79 H new ATOM 0 HA ARG A 48 4.711 6.674 -0.588 1.00 2.18 H new ATOM 0 HB2 ARG A 48 3.967 8.813 1.408 1.00 2.53 H new ATOM 0 HB3 ARG A 48 5.070 8.961 0.054 1.00 2.53 H new ATOM 0 HG2 ARG A 48 2.047 8.683 -0.014 1.00 2.61 H new ATOM 0 HG3 ARG A 48 3.025 10.007 -0.617 1.00 2.61 H new ATOM 0 HD2 ARG A 48 4.004 8.185 -2.273 1.00 3.44 H new ATOM 0 HD3 ARG A 48 2.557 7.287 -1.859 1.00 3.44 H new ATOM 0 HE ARG A 48 2.542 10.046 -3.027 1.00 4.69 H new ATOM 0 HH11 ARG A 48 0.676 7.048 -2.605 1.00 7.10 H new ATOM 0 HH12 ARG A 48 -0.397 7.492 -3.937 1.00 7.10 H new ATOM 0 HH21 ARG A 48 1.231 10.357 -4.792 1.00 7.42 H new ATOM 0 HH22 ARG A 48 -0.103 9.237 -5.090 1.00 7.42 H new ATOM 720 N LEU A 49 5.468 5.317 1.943 1.00 1.76 N ATOM 721 CA LEU A 49 6.610 4.613 2.554 1.00 1.76 C ATOM 722 C LEU A 49 6.470 3.085 2.452 1.00 1.50 C ATOM 723 O LEU A 49 6.689 2.336 3.410 1.00 2.27 O ATOM 724 CB LEU A 49 6.881 5.130 3.985 1.00 2.44 C ATOM 725 CG LEU A 49 8.335 4.940 4.459 1.00 2.94 C ATOM 726 CD1 LEU A 49 9.289 5.915 3.763 1.00 3.55 C ATOM 727 CD2 LEU A 49 8.417 5.198 5.965 1.00 3.67 C ATOM 0 H LEU A 49 4.579 4.832 2.067 1.00 1.76 H new ATOM 0 HA LEU A 49 7.505 4.848 1.977 1.00 1.76 H new ATOM 0 HB2 LEU A 49 6.631 6.190 4.030 1.00 2.44 H new ATOM 0 HB3 LEU A 49 6.215 4.616 4.678 1.00 2.44 H new ATOM 0 HG LEU A 49 8.628 3.919 4.215 1.00 2.94 H new ATOM 0 HD11 LEU A 49 10.304 5.750 4.123 1.00 3.55 H new ATOM 0 HD12 LEU A 49 9.255 5.751 2.686 1.00 3.55 H new ATOM 0 HD13 LEU A 49 8.987 6.939 3.984 1.00 3.55 H new ATOM 0 HD21 LEU A 49 9.445 5.064 6.302 1.00 3.67 H new ATOM 0 HD22 LEU A 49 8.096 6.218 6.177 1.00 3.67 H new ATOM 0 HD23 LEU A 49 7.769 4.496 6.490 1.00 3.67 H new ATOM 739 N TYR A 50 6.086 2.653 1.254 1.00 1.21 N ATOM 740 CA TYR A 50 5.866 1.267 0.861 1.00 1.56 C ATOM 741 C TYR A 50 7.084 0.366 1.137 1.00 2.14 C ATOM 742 O TYR A 50 8.238 0.803 1.150 1.00 2.57 O ATOM 743 CB TYR A 50 5.403 1.244 -0.605 1.00 2.18 C ATOM 744 CG TYR A 50 6.403 1.793 -1.610 1.00 2.81 C ATOM 745 CD1 TYR A 50 6.561 3.183 -1.792 1.00 4.04 C ATOM 746 CD2 TYR A 50 7.179 0.902 -2.370 1.00 3.24 C ATOM 747 CE1 TYR A 50 7.503 3.677 -2.715 1.00 4.95 C ATOM 748 CE2 TYR A 50 8.129 1.391 -3.286 1.00 4.19 C ATOM 749 CZ TYR A 50 8.297 2.779 -3.457 1.00 4.81 C ATOM 750 OH TYR A 50 9.201 3.242 -4.357 1.00 5.92 O ATOM 0 H TYR A 50 5.910 3.301 0.487 1.00 1.21 H new ATOM 0 HA TYR A 50 5.079 0.836 1.480 1.00 1.56 H new ATOM 0 HB2 TYR A 50 5.166 0.216 -0.878 1.00 2.18 H new ATOM 0 HB3 TYR A 50 4.479 1.817 -0.686 1.00 2.18 H new ATOM 0 HD1 TYR A 50 5.956 3.872 -1.221 1.00 4.04 H new ATOM 0 HD2 TYR A 50 7.046 -0.163 -2.251 1.00 3.24 H new ATOM 0 HE1 TYR A 50 7.617 4.742 -2.854 1.00 4.95 H new ATOM 0 HE2 TYR A 50 8.730 0.701 -3.859 1.00 4.19 H new ATOM 0 HH TYR A 50 9.805 2.516 -4.617 1.00 5.92 H new