USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 GLN :FLIP amide:sc= 0.121 F(o=-0.32,f=0.25) USER MOD Set 1.2: A 43 THR OG1 : rot -123:sc= 0.127 USER MOD Set 2.1: A 21 GLN : amide:sc= 0.0352 K(o=1.3,f=-1.9!) USER MOD Set 2.2: A 36 SER OG : rot 180:sc= 1.24 USER MOD Single : A 6 MET CE :methyl -172:sc= -0.319 (180deg=-0.415) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 0.617 (180deg=-0.633) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.04) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0709) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0.786 USER MOD Single : A 32 ASN : amide:sc=-0.00183 K(o=-0.0018,f=-3!) USER MOD Single : A 41 SER OG : rot 108:sc= 1.26 USER MOD Single : A 46 ASN : amide:sc= -0.149 K(o=-0.15,f=-4.4!) USER MOD Single : A 49 ASN : amide:sc= -0.78 K(o=-0.78,f=-1.6!) USER MOD Single : A 54 SER OG : rot 72:sc= 1.11 USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 3.44 (180deg=2.71) USER MOD Single : A 58 GLN : amide:sc= 0.87 K(o=0.87,f=-0.23) USER MOD Single : A 59 CYS SG : rot 70:sc= -1.23 USER MOD Single : A 60 SER OG : rot 138:sc= 1.33 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 8.009 0.483 4.184 1.00 1.28 N ATOM 82 CA MET A 6 7.155 0.450 2.996 1.00 1.24 C ATOM 83 C MET A 6 6.008 1.464 3.134 1.00 1.08 C ATOM 84 O MET A 6 5.620 2.143 2.179 1.00 1.02 O ATOM 85 CB MET A 6 6.621 -0.970 2.809 1.00 1.50 C ATOM 86 CG MET A 6 5.980 -1.157 1.431 1.00 2.04 C ATOM 87 SD MET A 6 5.201 -2.764 1.146 1.00 2.53 S ATOM 88 CE MET A 6 6.508 -3.905 1.658 1.00 1.85 C ATOM 0 HA MET A 6 7.734 0.729 2.115 1.00 1.24 H new ATOM 0 HB2 MET A 6 7.435 -1.684 2.932 1.00 1.50 H new ATOM 0 HB3 MET A 6 5.887 -1.188 3.585 1.00 1.50 H new ATOM 0 HG2 MET A 6 5.230 -0.379 1.290 1.00 2.04 H new ATOM 0 HG3 MET A 6 6.745 -1.004 0.670 1.00 2.04 H new ATOM 0 HE1 MET A 6 6.221 -4.925 1.403 1.00 1.85 H new ATOM 0 HE2 MET A 6 7.435 -3.650 1.145 1.00 1.85 H new ATOM 0 HE3 MET A 6 6.657 -3.828 2.735 1.00 1.85 H new ATOM 98 N GLY A 7 5.515 1.595 4.366 1.00 1.16 N ATOM 99 CA GLY A 7 4.636 2.651 4.825 1.00 1.21 C ATOM 100 C GLY A 7 4.918 4.015 4.194 1.00 1.12 C ATOM 101 O GLY A 7 3.980 4.710 3.824 1.00 1.12 O ATOM 0 H GLY A 7 5.735 0.927 5.104 1.00 1.16 H new ATOM 0 HA2 GLY A 7 3.605 2.370 4.611 1.00 1.21 H new ATOM 0 HA3 GLY A 7 4.725 2.738 5.908 1.00 1.21 H new ATOM 105 N GLU A 8 6.184 4.417 4.044 1.00 1.20 N ATOM 106 CA GLU A 8 6.533 5.719 3.482 1.00 1.27 C ATOM 107 C GLU A 8 6.040 5.877 2.047 1.00 1.04 C ATOM 108 O GLU A 8 5.627 6.960 1.637 1.00 1.10 O ATOM 109 CB GLU A 8 8.059 5.933 3.559 1.00 1.77 C ATOM 110 CG GLU A 8 8.813 5.209 2.427 1.00 3.70 C ATOM 111 CD GLU A 8 10.261 4.859 2.721 1.00 4.77 C ATOM 112 OE1 GLU A 8 10.822 5.449 3.670 1.00 5.10 O ATOM 113 OE2 GLU A 8 10.766 3.984 1.980 1.00 5.98 O ATOM 0 H GLU A 8 6.990 3.850 4.308 1.00 1.20 H new ATOM 0 HA GLU A 8 6.031 6.482 4.077 1.00 1.27 H new ATOM 0 HB2 GLU A 8 8.276 7.000 3.512 1.00 1.77 H new ATOM 0 HB3 GLU A 8 8.425 5.576 4.522 1.00 1.77 H new ATOM 0 HG2 GLU A 8 8.277 4.290 2.188 1.00 3.70 H new ATOM 0 HG3 GLU A 8 8.783 5.836 1.536 1.00 3.70 H new ATOM 120 N ARG A 9 6.112 4.797 1.275 1.00 1.10 N ATOM 121 CA ARG A 9 5.903 4.803 -0.157 1.00 1.22 C ATOM 122 C ARG A 9 4.448 4.464 -0.440 1.00 0.98 C ATOM 123 O ARG A 9 3.847 5.071 -1.325 1.00 1.14 O ATOM 124 CB ARG A 9 6.957 3.956 -0.889 1.00 1.59 C ATOM 125 CG ARG A 9 7.391 2.655 -0.202 1.00 1.24 C ATOM 126 CD ARG A 9 8.738 2.200 -0.750 1.00 1.60 C ATOM 127 NE ARG A 9 9.156 0.907 -0.178 1.00 1.72 N ATOM 128 CZ ARG A 9 10.331 0.640 0.416 1.00 2.72 C ATOM 129 NH1 ARG A 9 11.108 1.596 0.938 1.00 3.38 N ATOM 130 NH2 ARG A 9 10.740 -0.630 0.444 1.00 3.73 N ATOM 0 H ARG A 9 6.324 3.870 1.645 1.00 1.10 H new ATOM 0 HA ARG A 9 6.065 5.797 -0.575 1.00 1.22 H new ATOM 0 HB2 ARG A 9 6.568 3.707 -1.876 1.00 1.59 H new ATOM 0 HB3 ARG A 9 7.843 4.572 -1.042 1.00 1.59 H new ATOM 0 HG2 ARG A 9 7.460 2.808 0.875 1.00 1.24 H new ATOM 0 HG3 ARG A 9 6.642 1.880 -0.366 1.00 1.24 H new ATOM 0 HD2 ARG A 9 8.678 2.115 -1.835 1.00 1.60 H new ATOM 0 HD3 ARG A 9 9.493 2.955 -0.531 1.00 1.60 H new ATOM 0 HE ARG A 9 8.487 0.139 -0.239 1.00 1.72 H new ATOM 0 HH11 ARG A 9 10.815 2.572 0.894 1.00 3.38 H new ATOM 0 HH12 ARG A 9 11.993 1.349 1.380 1.00 3.38 H new ATOM 0 HH21 ARG A 9 10.166 -1.360 0.023 1.00 3.73 H new ATOM 0 HH22 ARG A 9 11.627 -0.870 0.886 1.00 3.73 H new ATOM 144 N ILE A 10 3.842 3.609 0.393 1.00 0.74 N ATOM 145 CA ILE A 10 2.391 3.578 0.519 1.00 0.70 C ATOM 146 C ILE A 10 1.893 5.011 0.737 1.00 0.72 C ATOM 147 O ILE A 10 1.086 5.506 -0.045 1.00 0.86 O ATOM 148 CB ILE A 10 1.951 2.630 1.654 1.00 0.77 C ATOM 149 CG1 ILE A 10 2.311 1.181 1.277 1.00 0.80 C ATOM 150 CG2 ILE A 10 0.441 2.772 1.927 1.00 1.08 C ATOM 151 CD1 ILE A 10 2.100 0.180 2.419 1.00 1.39 C ATOM 0 H ILE A 10 4.334 2.937 0.982 1.00 0.74 H new ATOM 0 HA ILE A 10 1.946 3.184 -0.394 1.00 0.70 H new ATOM 0 HB ILE A 10 2.477 2.897 2.571 1.00 0.77 H new ATOM 0 HG12 ILE A 10 1.708 0.876 0.422 1.00 0.80 H new ATOM 0 HG13 ILE A 10 3.354 1.145 0.961 1.00 0.80 H new ATOM 0 HG21 ILE A 10 0.151 2.095 2.731 1.00 1.08 H new ATOM 0 HG22 ILE A 10 0.219 3.798 2.219 1.00 1.08 H new ATOM 0 HG23 ILE A 10 -0.117 2.523 1.024 1.00 1.08 H new ATOM 0 HD11 ILE A 10 2.374 -0.820 2.082 1.00 1.39 H new ATOM 0 HD12 ILE A 10 2.724 0.460 3.268 1.00 1.39 H new ATOM 0 HD13 ILE A 10 1.052 0.187 2.720 1.00 1.39 H new ATOM 163 N ARG A 11 2.388 5.690 1.776 1.00 0.73 N ATOM 164 CA ARG A 11 1.951 7.024 2.160 1.00 0.85 C ATOM 165 C ARG A 11 2.145 7.997 0.995 1.00 0.82 C ATOM 166 O ARG A 11 1.204 8.679 0.592 1.00 0.87 O ATOM 167 CB ARG A 11 2.723 7.412 3.428 1.00 1.02 C ATOM 168 CG ARG A 11 2.357 8.737 4.103 1.00 1.38 C ATOM 169 CD ARG A 11 3.343 8.997 5.255 1.00 2.14 C ATOM 170 NE ARG A 11 3.415 7.849 6.183 1.00 2.65 N ATOM 171 CZ ARG A 11 4.513 7.248 6.669 1.00 3.66 C ATOM 172 NH1 ARG A 11 5.734 7.762 6.497 1.00 4.43 N ATOM 173 NH2 ARG A 11 4.398 6.111 7.351 1.00 4.63 N ATOM 0 H ARG A 11 3.118 5.315 2.382 1.00 0.73 H new ATOM 0 HA ARG A 11 0.886 7.056 2.388 1.00 0.85 H new ATOM 0 HB2 ARG A 11 2.591 6.615 4.159 1.00 1.02 H new ATOM 0 HB3 ARG A 11 3.784 7.443 3.179 1.00 1.02 H new ATOM 0 HG2 ARG A 11 2.398 9.552 3.381 1.00 1.38 H new ATOM 0 HG3 ARG A 11 1.336 8.698 4.482 1.00 1.38 H new ATOM 0 HD2 ARG A 11 4.334 9.198 4.847 1.00 2.14 H new ATOM 0 HD3 ARG A 11 3.036 9.888 5.802 1.00 2.14 H new ATOM 0 HE ARG A 11 2.521 7.466 6.492 1.00 2.65 H new ATOM 0 HH11 ARG A 11 5.852 8.636 5.984 1.00 4.43 H new ATOM 0 HH12 ARG A 11 6.548 7.281 6.879 1.00 4.43 H new ATOM 0 HH21 ARG A 11 3.478 5.698 7.503 1.00 4.63 H new ATOM 0 HH22 ARG A 11 5.230 5.652 7.721 1.00 4.63 H new ATOM 187 N ALA A 12 3.355 8.051 0.437 1.00 0.82 N ATOM 188 CA ALA A 12 3.707 8.969 -0.636 1.00 0.92 C ATOM 189 C ALA A 12 2.905 8.717 -1.915 1.00 0.83 C ATOM 190 O ALA A 12 2.550 9.669 -2.613 1.00 0.94 O ATOM 191 CB ALA A 12 5.209 8.891 -0.920 1.00 1.07 C ATOM 0 H ALA A 12 4.126 7.448 0.725 1.00 0.82 H new ATOM 0 HA ALA A 12 3.451 9.974 -0.299 1.00 0.92 H new ATOM 0 HB1 ALA A 12 5.464 9.581 -1.724 1.00 1.07 H new ATOM 0 HB2 ALA A 12 5.764 9.161 -0.021 1.00 1.07 H new ATOM 0 HB3 ALA A 12 5.471 7.875 -1.217 1.00 1.07 H new ATOM 197 N ARG A 13 2.667 7.458 -2.292 1.00 0.75 N ATOM 198 CA ARG A 13 1.850 7.148 -3.460 1.00 0.76 C ATOM 199 C ARG A 13 0.391 7.499 -3.168 1.00 0.76 C ATOM 200 O ARG A 13 -0.215 8.270 -3.906 1.00 0.89 O ATOM 201 CB ARG A 13 2.023 5.679 -3.871 1.00 0.84 C ATOM 202 CG ARG A 13 3.433 5.429 -4.437 1.00 1.42 C ATOM 203 CD ARG A 13 3.455 5.016 -5.916 1.00 1.33 C ATOM 204 NE ARG A 13 2.664 5.910 -6.782 1.00 1.26 N ATOM 205 CZ ARG A 13 2.556 5.752 -8.113 1.00 2.14 C ATOM 206 NH1 ARG A 13 3.434 4.992 -8.767 1.00 2.55 N ATOM 207 NH2 ARG A 13 1.572 6.350 -8.792 1.00 3.31 N ATOM 0 H ARG A 13 3.030 6.640 -1.803 1.00 0.75 H new ATOM 0 HA ARG A 13 2.179 7.750 -4.307 1.00 0.76 H new ATOM 0 HB2 ARG A 13 1.853 5.034 -3.009 1.00 0.84 H new ATOM 0 HB3 ARG A 13 1.275 5.416 -4.619 1.00 0.84 H new ATOM 0 HG2 ARG A 13 4.027 6.335 -4.316 1.00 1.42 H new ATOM 0 HG3 ARG A 13 3.916 4.650 -3.847 1.00 1.42 H new ATOM 0 HD2 ARG A 13 4.487 5.001 -6.267 1.00 1.33 H new ATOM 0 HD3 ARG A 13 3.072 4.000 -6.008 1.00 1.33 H new ATOM 0 HE ARG A 13 2.172 6.691 -6.348 1.00 1.26 H new ATOM 0 HH11 ARG A 13 4.188 4.530 -8.258 1.00 2.55 H new ATOM 0 HH12 ARG A 13 3.352 4.872 -9.777 1.00 2.55 H new ATOM 0 HH21 ARG A 13 0.894 6.933 -8.301 1.00 3.31 H new ATOM 0 HH22 ARG A 13 1.499 6.224 -9.802 1.00 3.31 H new ATOM 221 N ARG A 14 -0.155 6.958 -2.079 1.00 0.68 N ATOM 222 CA ARG A 14 -1.528 7.169 -1.644 1.00 0.71 C ATOM 223 C ARG A 14 -1.862 8.665 -1.604 1.00 0.81 C ATOM 224 O ARG A 14 -2.846 9.099 -2.201 1.00 0.83 O ATOM 225 CB ARG A 14 -1.696 6.497 -0.273 1.00 0.70 C ATOM 226 CG ARG A 14 -3.137 6.495 0.239 1.00 0.86 C ATOM 227 CD ARG A 14 -3.184 5.977 1.681 1.00 1.00 C ATOM 228 NE ARG A 14 -2.591 6.967 2.595 1.00 1.71 N ATOM 229 CZ ARG A 14 -1.767 6.738 3.632 1.00 2.48 C ATOM 230 NH1 ARG A 14 -1.458 5.509 4.038 1.00 3.42 N ATOM 231 NH2 ARG A 14 -1.225 7.761 4.293 1.00 3.61 N ATOM 0 H ARG A 14 0.367 6.341 -1.457 1.00 0.68 H new ATOM 0 HA ARG A 14 -2.229 6.722 -2.349 1.00 0.71 H new ATOM 0 HB2 ARG A 14 -1.341 5.468 -0.337 1.00 0.70 H new ATOM 0 HB3 ARG A 14 -1.063 7.008 0.452 1.00 0.70 H new ATOM 0 HG2 ARG A 14 -3.549 7.503 0.193 1.00 0.86 H new ATOM 0 HG3 ARG A 14 -3.758 5.868 -0.401 1.00 0.86 H new ATOM 0 HD2 ARG A 14 -4.216 5.776 1.970 1.00 1.00 H new ATOM 0 HD3 ARG A 14 -2.643 5.033 1.754 1.00 1.00 H new ATOM 0 HE ARG A 14 -2.834 7.942 2.421 1.00 1.71 H new ATOM 0 HH11 ARG A 14 -1.851 4.699 3.558 1.00 3.42 H new ATOM 0 HH12 ARG A 14 -0.828 5.377 4.830 1.00 3.42 H new ATOM 0 HH21 ARG A 14 -1.435 8.719 4.012 1.00 3.61 H new ATOM 0 HH22 ARG A 14 -0.600 7.586 5.080 1.00 3.61 H new ATOM 245 N LYS A 15 -1.033 9.456 -0.914 1.00 0.90 N ATOM 246 CA LYS A 15 -1.198 10.899 -0.794 1.00 1.03 C ATOM 247 C LYS A 15 -1.130 11.557 -2.174 1.00 1.13 C ATOM 248 O LYS A 15 -2.002 12.347 -2.528 1.00 1.32 O ATOM 249 CB LYS A 15 -0.133 11.461 0.161 1.00 1.01 C ATOM 250 CG LYS A 15 -0.313 12.960 0.447 1.00 1.80 C ATOM 251 CD LYS A 15 0.785 13.436 1.412 1.00 2.17 C ATOM 252 CE LYS A 15 0.776 14.956 1.648 1.00 3.51 C ATOM 253 NZ LYS A 15 -0.422 15.423 2.377 1.00 4.86 N ATOM 0 H LYS A 15 -0.217 9.100 -0.417 1.00 0.90 H new ATOM 0 HA LYS A 15 -2.179 11.123 -0.376 1.00 1.03 H new ATOM 0 HB2 LYS A 15 -0.169 10.911 1.101 1.00 1.01 H new ATOM 0 HB3 LYS A 15 0.855 11.295 -0.268 1.00 1.01 H new ATOM 0 HG2 LYS A 15 -0.265 13.526 -0.483 1.00 1.80 H new ATOM 0 HG3 LYS A 15 -1.296 13.142 0.880 1.00 1.80 H new ATOM 0 HD2 LYS A 15 0.663 12.927 2.368 1.00 2.17 H new ATOM 0 HD3 LYS A 15 1.758 13.143 1.016 1.00 2.17 H new ATOM 0 HE2 LYS A 15 1.667 15.236 2.209 1.00 3.51 H new ATOM 0 HE3 LYS A 15 0.831 15.467 0.687 1.00 3.51 H new ATOM 0 HZ1 LYS A 15 -0.370 16.454 2.505 1.00 4.86 H new ATOM 0 HZ2 LYS A 15 -1.275 15.184 1.832 1.00 4.86 H new ATOM 0 HZ3 LYS A 15 -0.465 14.960 3.307 1.00 4.86 H new ATOM 267 N LYS A 16 -0.101 11.237 -2.963 1.00 1.10 N ATOM 268 CA LYS A 16 0.081 11.797 -4.297 1.00 1.20 C ATOM 269 C LYS A 16 -1.125 11.508 -5.201 1.00 1.01 C ATOM 270 O LYS A 16 -1.508 12.359 -6.009 1.00 0.99 O ATOM 271 CB LYS A 16 1.403 11.259 -4.850 1.00 1.33 C ATOM 272 CG LYS A 16 1.773 11.733 -6.255 1.00 1.76 C ATOM 273 CD LYS A 16 3.276 11.552 -6.534 1.00 2.25 C ATOM 274 CE LYS A 16 3.839 10.157 -6.198 1.00 2.92 C ATOM 275 NZ LYS A 16 4.195 9.988 -4.769 1.00 4.23 N ATOM 0 H LYS A 16 0.630 10.580 -2.690 1.00 1.10 H new ATOM 0 HA LYS A 16 0.136 12.885 -4.255 1.00 1.20 H new ATOM 0 HB2 LYS A 16 2.204 11.543 -4.168 1.00 1.33 H new ATOM 0 HB3 LYS A 16 1.358 10.170 -4.853 1.00 1.33 H new ATOM 0 HG2 LYS A 16 1.195 11.175 -6.992 1.00 1.76 H new ATOM 0 HG3 LYS A 16 1.505 12.783 -6.368 1.00 1.76 H new ATOM 0 HD2 LYS A 16 3.462 11.758 -7.588 1.00 2.25 H new ATOM 0 HD3 LYS A 16 3.828 12.297 -5.962 1.00 2.25 H new ATOM 0 HE2 LYS A 16 3.102 9.402 -6.472 1.00 2.92 H new ATOM 0 HE3 LYS A 16 4.724 9.975 -6.808 1.00 2.92 H new ATOM 0 HZ1 LYS A 16 4.910 9.239 -4.676 1.00 4.23 H new ATOM 0 HZ2 LYS A 16 4.579 10.881 -4.399 1.00 4.23 H new ATOM 0 HZ3 LYS A 16 3.346 9.725 -4.228 1.00 4.23 H new ATOM 289 N LEU A 17 -1.731 10.329 -5.046 1.00 0.94 N ATOM 290 CA LEU A 17 -2.941 9.909 -5.746 1.00 0.88 C ATOM 291 C LEU A 17 -4.218 10.407 -5.043 1.00 0.91 C ATOM 292 O LEU A 17 -5.314 10.219 -5.563 1.00 1.19 O ATOM 293 CB LEU A 17 -2.940 8.377 -5.853 1.00 0.82 C ATOM 294 CG LEU A 17 -1.786 7.801 -6.695 1.00 0.90 C ATOM 295 CD1 LEU A 17 -1.591 6.314 -6.370 1.00 1.03 C ATOM 296 CD2 LEU A 17 -2.071 7.943 -8.195 1.00 1.05 C ATOM 0 H LEU A 17 -1.378 9.617 -4.406 1.00 0.94 H new ATOM 0 HA LEU A 17 -2.942 10.353 -6.741 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -2.888 7.954 -4.850 1.00 0.82 H new ATOM 0 HB3 LEU A 17 -3.887 8.054 -6.286 1.00 0.82 H new ATOM 0 HG LEU A 17 -0.884 8.362 -6.450 1.00 0.90 H new ATOM 0 HD11 LEU A 17 -0.773 5.915 -6.970 1.00 1.03 H new ATOM 0 HD12 LEU A 17 -1.354 6.201 -5.312 1.00 1.03 H new ATOM 0 HD13 LEU A 17 -2.507 5.769 -6.597 1.00 1.03 H new ATOM 0 HD21 LEU A 17 -1.239 7.528 -8.764 1.00 1.05 H new ATOM 0 HD22 LEU A 17 -2.986 7.405 -8.444 1.00 1.05 H new ATOM 0 HD23 LEU A 17 -2.191 8.997 -8.444 1.00 1.05 H new ATOM 308 N LYS A 18 -4.094 11.065 -3.883 1.00 0.89 N ATOM 309 CA LYS A 18 -5.187 11.562 -3.053 1.00 0.92 C ATOM 310 C LYS A 18 -6.177 10.453 -2.671 1.00 0.83 C ATOM 311 O LYS A 18 -7.375 10.702 -2.507 1.00 0.98 O ATOM 312 CB LYS A 18 -5.882 12.784 -3.687 1.00 1.08 C ATOM 313 CG LYS A 18 -4.926 13.954 -3.978 1.00 1.29 C ATOM 314 CD LYS A 18 -4.397 13.916 -5.419 1.00 1.66 C ATOM 315 CE LYS A 18 -3.311 14.976 -5.646 1.00 1.89 C ATOM 316 NZ LYS A 18 -2.535 14.691 -6.870 1.00 3.06 N ATOM 0 H LYS A 18 -3.180 11.273 -3.482 1.00 0.89 H new ATOM 0 HA LYS A 18 -4.744 11.908 -2.119 1.00 0.92 H new ATOM 0 HB2 LYS A 18 -6.361 12.477 -4.617 1.00 1.08 H new ATOM 0 HB3 LYS A 18 -6.672 13.129 -3.020 1.00 1.08 H new ATOM 0 HG2 LYS A 18 -5.444 14.898 -3.806 1.00 1.29 H new ATOM 0 HG3 LYS A 18 -4.088 13.919 -3.282 1.00 1.29 H new ATOM 0 HD2 LYS A 18 -3.992 12.927 -5.633 1.00 1.66 H new ATOM 0 HD3 LYS A 18 -5.220 14.081 -6.115 1.00 1.66 H new ATOM 0 HE2 LYS A 18 -3.771 15.961 -5.725 1.00 1.89 H new ATOM 0 HE3 LYS A 18 -2.642 15.005 -4.786 1.00 1.89 H new ATOM 0 HZ1 LYS A 18 -1.914 15.497 -7.083 1.00 3.06 H new ATOM 0 HZ2 LYS A 18 -1.958 13.838 -6.724 1.00 3.06 H new ATOM 0 HZ3 LYS A 18 -3.186 14.537 -7.666 1.00 3.06 H new ATOM 330 N ILE A 19 -5.685 9.228 -2.486 1.00 0.71 N ATOM 331 CA ILE A 19 -6.518 8.092 -2.119 1.00 0.74 C ATOM 332 C ILE A 19 -6.705 8.113 -0.594 1.00 0.75 C ATOM 333 O ILE A 19 -5.773 8.429 0.141 1.00 0.81 O ATOM 334 CB ILE A 19 -5.887 6.787 -2.644 1.00 0.76 C ATOM 335 CG1 ILE A 19 -5.761 6.816 -4.178 1.00 0.79 C ATOM 336 CG2 ILE A 19 -6.747 5.579 -2.257 1.00 0.89 C ATOM 337 CD1 ILE A 19 -4.805 5.742 -4.708 1.00 0.90 C ATOM 0 H ILE A 19 -4.696 8.999 -2.587 1.00 0.71 H new ATOM 0 HA ILE A 19 -7.505 8.152 -2.578 1.00 0.74 H new ATOM 0 HB ILE A 19 -4.898 6.701 -2.195 1.00 0.76 H new ATOM 0 HG12 ILE A 19 -6.746 6.673 -4.623 1.00 0.79 H new ATOM 0 HG13 ILE A 19 -5.409 7.799 -4.492 1.00 0.79 H new ATOM 0 HG21 ILE A 19 -6.285 4.667 -2.636 1.00 0.89 H new ATOM 0 HG22 ILE A 19 -6.826 5.521 -1.171 1.00 0.89 H new ATOM 0 HG23 ILE A 19 -7.742 5.688 -2.688 1.00 0.89 H new ATOM 0 HD11 ILE A 19 -4.752 5.806 -5.795 1.00 0.90 H new ATOM 0 HD12 ILE A 19 -3.812 5.899 -4.287 1.00 0.90 H new ATOM 0 HD13 ILE A 19 -5.170 4.756 -4.420 1.00 0.90 H new ATOM 349 N ARG A 20 -7.911 7.794 -0.111 1.00 0.88 N ATOM 350 CA ARG A 20 -8.164 7.595 1.317 1.00 0.99 C ATOM 351 C ARG A 20 -7.898 6.133 1.679 1.00 0.89 C ATOM 352 O ARG A 20 -8.183 5.251 0.872 1.00 0.79 O ATOM 353 CB ARG A 20 -9.589 8.017 1.722 1.00 1.26 C ATOM 354 CG ARG A 20 -10.720 7.701 0.731 1.00 1.95 C ATOM 355 CD ARG A 20 -11.373 8.966 0.153 1.00 1.83 C ATOM 356 NE ARG A 20 -10.436 9.788 -0.639 1.00 2.83 N ATOM 357 CZ ARG A 20 -10.798 10.874 -1.345 1.00 3.73 C ATOM 358 NH1 ARG A 20 -12.064 11.305 -1.296 1.00 3.66 N ATOM 359 NH2 ARG A 20 -9.905 11.525 -2.096 1.00 5.31 N ATOM 0 H ARG A 20 -8.735 7.667 -0.698 1.00 0.88 H new ATOM 0 HA ARG A 20 -7.484 8.237 1.877 1.00 0.99 H new ATOM 0 HB2 ARG A 20 -9.827 7.537 2.671 1.00 1.26 H new ATOM 0 HB3 ARG A 20 -9.586 9.092 1.900 1.00 1.26 H new ATOM 0 HG2 ARG A 20 -10.324 7.096 -0.085 1.00 1.95 H new ATOM 0 HG3 ARG A 20 -11.480 7.102 1.232 1.00 1.95 H new ATOM 0 HD2 ARG A 20 -12.216 8.678 -0.475 1.00 1.83 H new ATOM 0 HD3 ARG A 20 -11.774 9.567 0.969 1.00 1.83 H new ATOM 0 HE ARG A 20 -9.453 9.515 -0.651 1.00 2.83 H new ATOM 0 HH11 ARG A 20 -12.749 10.810 -0.725 1.00 3.66 H new ATOM 0 HH12 ARG A 20 -12.344 12.128 -1.830 1.00 3.66 H new ATOM 0 HH21 ARG A 20 -8.939 11.199 -2.137 1.00 5.31 H new ATOM 0 HH22 ARG A 20 -10.189 12.348 -2.628 1.00 5.31 H new ATOM 373 N GLN A 21 -7.375 5.871 2.885 1.00 0.95 N ATOM 374 CA GLN A 21 -6.991 4.527 3.316 1.00 0.90 C ATOM 375 C GLN A 21 -8.093 3.496 3.057 1.00 0.81 C ATOM 376 O GLN A 21 -7.804 2.401 2.590 1.00 0.79 O ATOM 377 CB GLN A 21 -6.560 4.511 4.790 1.00 1.11 C ATOM 378 CG GLN A 21 -5.287 5.330 5.043 1.00 1.26 C ATOM 379 CD GLN A 21 -4.483 4.807 6.233 1.00 1.62 C ATOM 380 OE1 GLN A 21 -3.307 4.497 6.085 1.00 3.25 O ATOM 381 NE2 GLN A 21 -5.100 4.695 7.407 1.00 1.37 N ATOM 0 H GLN A 21 -7.207 6.590 3.589 1.00 0.95 H new ATOM 0 HA GLN A 21 -6.132 4.239 2.709 1.00 0.90 H new ATOM 0 HB2 GLN A 21 -7.369 4.905 5.405 1.00 1.11 H new ATOM 0 HB3 GLN A 21 -6.393 3.481 5.104 1.00 1.11 H new ATOM 0 HG2 GLN A 21 -4.663 5.311 4.150 1.00 1.26 H new ATOM 0 HG3 GLN A 21 -5.557 6.371 5.220 1.00 1.26 H new ATOM 0 HE21 GLN A 21 -6.080 4.962 7.495 1.00 1.37 H new ATOM 0 HE22 GLN A 21 -4.592 4.342 8.218 1.00 1.37 H new ATOM 390 N ALA A 22 -9.356 3.842 3.311 1.00 0.77 N ATOM 391 CA ALA A 22 -10.472 2.942 3.052 1.00 0.75 C ATOM 392 C ALA A 22 -10.601 2.633 1.558 1.00 0.64 C ATOM 393 O ALA A 22 -10.790 1.477 1.169 1.00 0.75 O ATOM 394 CB ALA A 22 -11.761 3.543 3.617 1.00 0.86 C ATOM 0 H ALA A 22 -9.629 4.745 3.698 1.00 0.77 H new ATOM 0 HA ALA A 22 -10.284 1.993 3.555 1.00 0.75 H new ATOM 0 HB1 ALA A 22 -12.594 2.867 3.422 1.00 0.86 H new ATOM 0 HB2 ALA A 22 -11.655 3.686 4.692 1.00 0.86 H new ATOM 0 HB3 ALA A 22 -11.954 4.504 3.140 1.00 0.86 H new ATOM 400 N ALA A 23 -10.483 3.660 0.708 1.00 0.60 N ATOM 401 CA ALA A 23 -10.542 3.441 -0.733 1.00 0.58 C ATOM 402 C ALA A 23 -9.377 2.555 -1.168 1.00 0.53 C ATOM 403 O ALA A 23 -9.575 1.591 -1.909 1.00 0.55 O ATOM 404 CB ALA A 23 -10.552 4.763 -1.500 1.00 0.63 C ATOM 0 H ALA A 23 -10.349 4.631 0.990 1.00 0.60 H new ATOM 0 HA ALA A 23 -11.476 2.931 -0.969 1.00 0.58 H new ATOM 0 HB1 ALA A 23 -10.596 4.562 -2.570 1.00 0.63 H new ATOM 0 HB2 ALA A 23 -11.422 5.349 -1.204 1.00 0.63 H new ATOM 0 HB3 ALA A 23 -9.644 5.322 -1.273 1.00 0.63 H new ATOM 410 N LEU A 24 -8.170 2.868 -0.681 1.00 0.53 N ATOM 411 CA LEU A 24 -7.000 2.054 -0.960 1.00 0.51 C ATOM 412 C LEU A 24 -7.257 0.617 -0.508 1.00 0.46 C ATOM 413 O LEU A 24 -6.965 -0.314 -1.246 1.00 0.54 O ATOM 414 CB LEU A 24 -5.731 2.641 -0.314 1.00 0.57 C ATOM 415 CG LEU A 24 -4.440 1.896 -0.710 1.00 0.64 C ATOM 416 CD1 LEU A 24 -4.184 1.914 -2.220 1.00 0.78 C ATOM 417 CD2 LEU A 24 -3.223 2.536 -0.035 1.00 1.29 C ATOM 0 H LEU A 24 -7.987 3.681 -0.093 1.00 0.53 H new ATOM 0 HA LEU A 24 -6.822 2.053 -2.035 1.00 0.51 H new ATOM 0 HB2 LEU A 24 -5.639 3.689 -0.599 1.00 0.57 H new ATOM 0 HB3 LEU A 24 -5.839 2.614 0.770 1.00 0.57 H new ATOM 0 HG LEU A 24 -4.581 0.865 -0.384 1.00 0.64 H new ATOM 0 HD11 LEU A 24 -3.262 1.375 -2.439 1.00 0.78 H new ATOM 0 HD12 LEU A 24 -5.016 1.435 -2.736 1.00 0.78 H new ATOM 0 HD13 LEU A 24 -4.091 2.945 -2.561 1.00 0.78 H new ATOM 0 HD21 LEU A 24 -2.321 1.998 -0.326 1.00 1.29 H new ATOM 0 HD22 LEU A 24 -3.140 3.577 -0.346 1.00 1.29 H new ATOM 0 HD23 LEU A 24 -3.341 2.489 1.048 1.00 1.29 H new ATOM 429 N GLY A 25 -7.843 0.435 0.677 1.00 0.37 N ATOM 430 CA GLY A 25 -8.199 -0.863 1.218 1.00 0.36 C ATOM 431 C GLY A 25 -8.936 -1.683 0.173 1.00 0.46 C ATOM 432 O GLY A 25 -8.439 -2.723 -0.260 1.00 0.58 O ATOM 0 H GLY A 25 -8.086 1.209 1.296 1.00 0.37 H new ATOM 0 HA2 GLY A 25 -7.300 -1.391 1.537 1.00 0.36 H new ATOM 0 HA3 GLY A 25 -8.826 -0.738 2.101 1.00 0.36 H new ATOM 436 N LYS A 26 -10.095 -1.197 -0.274 1.00 0.47 N ATOM 437 CA LYS A 26 -10.873 -1.959 -1.242 1.00 0.60 C ATOM 438 C LYS A 26 -10.132 -2.119 -2.577 1.00 0.62 C ATOM 439 O LYS A 26 -10.190 -3.187 -3.179 1.00 0.77 O ATOM 440 CB LYS A 26 -12.299 -1.409 -1.396 1.00 0.70 C ATOM 441 CG LYS A 26 -12.377 -0.007 -2.010 1.00 1.82 C ATOM 442 CD LYS A 26 -13.847 0.377 -2.229 1.00 2.01 C ATOM 443 CE LYS A 26 -14.008 1.710 -2.976 1.00 3.56 C ATOM 444 NZ LYS A 26 -13.500 1.648 -4.363 1.00 4.91 N ATOM 0 H LYS A 26 -10.503 -0.307 0.010 1.00 0.47 H new ATOM 0 HA LYS A 26 -10.988 -2.968 -0.845 1.00 0.60 H new ATOM 0 HB2 LYS A 26 -12.875 -2.096 -2.016 1.00 0.70 H new ATOM 0 HB3 LYS A 26 -12.775 -1.389 -0.416 1.00 0.70 H new ATOM 0 HG2 LYS A 26 -11.896 0.717 -1.352 1.00 1.82 H new ATOM 0 HG3 LYS A 26 -11.839 0.017 -2.958 1.00 1.82 H new ATOM 0 HD2 LYS A 26 -14.344 -0.413 -2.792 1.00 2.01 H new ATOM 0 HD3 LYS A 26 -14.348 0.444 -1.263 1.00 2.01 H new ATOM 0 HE2 LYS A 26 -15.062 1.989 -2.991 1.00 3.56 H new ATOM 0 HE3 LYS A 26 -13.478 2.493 -2.433 1.00 3.56 H new ATOM 0 HZ1 LYS A 26 -13.767 2.516 -4.870 1.00 4.91 H new ATOM 0 HZ2 LYS A 26 -12.464 1.560 -4.350 1.00 4.91 H new ATOM 0 HZ3 LYS A 26 -13.911 0.824 -4.847 1.00 4.91 H new ATOM 458 N MET A 27 -9.451 -1.072 -3.065 1.00 0.54 N ATOM 459 CA MET A 27 -8.825 -1.128 -4.383 1.00 0.63 C ATOM 460 C MET A 27 -7.588 -2.044 -4.380 1.00 0.83 C ATOM 461 O MET A 27 -7.217 -2.606 -5.413 1.00 1.20 O ATOM 462 CB MET A 27 -8.562 0.294 -4.909 1.00 0.79 C ATOM 463 CG MET A 27 -7.148 0.788 -4.626 1.00 1.51 C ATOM 464 SD MET A 27 -6.876 2.562 -4.857 1.00 1.53 S ATOM 465 CE MET A 27 -7.080 2.731 -6.642 1.00 1.60 C ATOM 0 H MET A 27 -9.324 -0.189 -2.570 1.00 0.54 H new ATOM 0 HA MET A 27 -9.512 -1.590 -5.091 1.00 0.63 H new ATOM 0 HB2 MET A 27 -8.739 0.315 -5.984 1.00 0.79 H new ATOM 0 HB3 MET A 27 -9.277 0.980 -4.455 1.00 0.79 H new ATOM 0 HG2 MET A 27 -6.892 0.531 -3.598 1.00 1.51 H new ATOM 0 HG3 MET A 27 -6.457 0.246 -5.272 1.00 1.51 H new ATOM 0 HE1 MET A 27 -6.940 3.774 -6.927 1.00 1.60 H new ATOM 0 HE2 MET A 27 -6.342 2.113 -7.153 1.00 1.60 H new ATOM 0 HE3 MET A 27 -8.082 2.409 -6.926 1.00 1.60 H new ATOM 475 N VAL A 28 -6.935 -2.202 -3.225 1.00 0.66 N ATOM 476 CA VAL A 28 -5.954 -3.251 -3.009 1.00 0.68 C ATOM 477 C VAL A 28 -6.710 -4.572 -2.978 1.00 0.77 C ATOM 478 O VAL A 28 -6.561 -5.380 -3.897 1.00 1.09 O ATOM 479 CB VAL A 28 -5.150 -3.010 -1.718 1.00 0.51 C ATOM 480 CG1 VAL A 28 -4.229 -4.195 -1.404 1.00 0.45 C ATOM 481 CG2 VAL A 28 -4.241 -1.794 -1.885 1.00 0.58 C ATOM 0 H VAL A 28 -7.078 -1.599 -2.415 1.00 0.66 H new ATOM 0 HA VAL A 28 -5.218 -3.263 -3.813 1.00 0.68 H new ATOM 0 HB VAL A 28 -5.876 -2.866 -0.918 1.00 0.51 H new ATOM 0 HG11 VAL A 28 -3.676 -3.993 -0.487 1.00 0.45 H new ATOM 0 HG12 VAL A 28 -4.827 -5.097 -1.275 1.00 0.45 H new ATOM 0 HG13 VAL A 28 -3.528 -4.339 -2.226 1.00 0.45 H new ATOM 0 HG21 VAL A 28 -3.677 -1.632 -0.966 1.00 0.58 H new ATOM 0 HG22 VAL A 28 -3.550 -1.967 -2.710 1.00 0.58 H new ATOM 0 HG23 VAL A 28 -4.847 -0.913 -2.098 1.00 0.58 H new ATOM 491 N GLY A 29 -7.502 -4.746 -1.921 1.00 0.73 N ATOM 492 CA GLY A 29 -8.157 -5.976 -1.515 1.00 0.85 C ATOM 493 C GLY A 29 -7.816 -6.286 -0.053 1.00 0.73 C ATOM 494 O GLY A 29 -7.501 -7.426 0.273 1.00 0.82 O ATOM 0 H GLY A 29 -7.713 -3.976 -1.287 1.00 0.73 H new ATOM 0 HA2 GLY A 29 -9.236 -5.881 -1.634 1.00 0.85 H new ATOM 0 HA3 GLY A 29 -7.837 -6.798 -2.155 1.00 0.85 H new ATOM 498 N VAL A 30 -7.877 -5.277 0.826 1.00 0.58 N ATOM 499 CA VAL A 30 -7.718 -5.421 2.270 1.00 0.55 C ATOM 500 C VAL A 30 -8.657 -4.430 2.972 1.00 0.55 C ATOM 501 O VAL A 30 -9.365 -3.670 2.314 1.00 0.53 O ATOM 502 CB VAL A 30 -6.259 -5.195 2.717 1.00 0.51 C ATOM 503 CG1 VAL A 30 -5.221 -6.101 2.063 1.00 0.54 C ATOM 504 CG2 VAL A 30 -5.786 -3.755 2.509 1.00 0.50 C ATOM 0 H VAL A 30 -8.043 -4.312 0.539 1.00 0.58 H new ATOM 0 HA VAL A 30 -7.976 -6.443 2.548 1.00 0.55 H new ATOM 0 HB VAL A 30 -6.314 -5.444 3.777 1.00 0.51 H new ATOM 0 HG11 VAL A 30 -4.231 -5.857 2.448 1.00 0.54 H new ATOM 0 HG12 VAL A 30 -5.452 -7.142 2.289 1.00 0.54 H new ATOM 0 HG13 VAL A 30 -5.237 -5.952 0.983 1.00 0.54 H new ATOM 0 HG21 VAL A 30 -4.753 -3.660 2.842 1.00 0.50 H new ATOM 0 HG22 VAL A 30 -5.851 -3.500 1.451 1.00 0.50 H new ATOM 0 HG23 VAL A 30 -6.417 -3.078 3.085 1.00 0.50 H new ATOM 514 N SER A 31 -8.655 -4.408 4.307 1.00 0.65 N ATOM 515 CA SER A 31 -9.441 -3.463 5.083 1.00 0.63 C ATOM 516 C SER A 31 -8.732 -2.107 5.194 1.00 0.57 C ATOM 517 O SER A 31 -7.507 -2.012 5.093 1.00 0.67 O ATOM 518 CB SER A 31 -9.694 -4.069 6.467 1.00 0.66 C ATOM 519 OG SER A 31 -8.459 -4.331 7.108 1.00 0.72 O ATOM 0 H SER A 31 -8.104 -5.050 4.876 1.00 0.65 H new ATOM 0 HA SER A 31 -10.391 -3.279 4.582 1.00 0.63 H new ATOM 0 HB2 SER A 31 -10.290 -3.384 7.071 1.00 0.66 H new ATOM 0 HB3 SER A 31 -10.268 -4.991 6.371 1.00 0.66 H new ATOM 0 HG SER A 31 -8.625 -4.717 7.993 1.00 0.72 H new ATOM 525 N ASN A 32 -9.506 -1.057 5.492 1.00 0.50 N ATOM 526 CA ASN A 32 -8.973 0.234 5.919 1.00 0.50 C ATOM 527 C ASN A 32 -7.939 0.039 7.031 1.00 0.51 C ATOM 528 O ASN A 32 -6.858 0.624 7.008 1.00 0.52 O ATOM 529 CB ASN A 32 -10.118 1.111 6.439 1.00 0.61 C ATOM 530 CG ASN A 32 -9.591 2.437 6.981 1.00 1.62 C ATOM 531 OD1 ASN A 32 -9.181 3.306 6.221 1.00 3.08 O ATOM 532 ND2 ASN A 32 -9.595 2.610 8.299 1.00 2.12 N ATOM 0 H ASN A 32 -10.524 -1.083 5.442 1.00 0.50 H new ATOM 0 HA ASN A 32 -8.493 0.717 5.068 1.00 0.50 H new ATOM 0 HB2 ASN A 32 -10.830 1.300 5.635 1.00 0.61 H new ATOM 0 HB3 ASN A 32 -10.658 0.582 7.225 1.00 0.61 H new ATOM 0 HD21 ASN A 32 -9.251 3.483 8.700 1.00 2.12 H new ATOM 0 HD22 ASN A 32 -9.942 1.870 8.909 1.00 2.12 H new ATOM 539 N VAL A 33 -8.293 -0.801 8.009 1.00 0.54 N ATOM 540 CA VAL A 33 -7.417 -1.158 9.110 1.00 0.59 C ATOM 541 C VAL A 33 -6.109 -1.724 8.565 1.00 0.54 C ATOM 542 O VAL A 33 -5.050 -1.241 8.945 1.00 0.56 O ATOM 543 CB VAL A 33 -8.122 -2.147 10.056 1.00 0.70 C ATOM 544 CG1 VAL A 33 -7.161 -2.671 11.134 1.00 0.76 C ATOM 545 CG2 VAL A 33 -9.323 -1.474 10.733 1.00 0.80 C ATOM 0 H VAL A 33 -9.207 -1.252 8.051 1.00 0.54 H new ATOM 0 HA VAL A 33 -7.180 -0.267 9.692 1.00 0.59 H new ATOM 0 HB VAL A 33 -8.464 -2.989 9.455 1.00 0.70 H new ATOM 0 HG11 VAL A 33 -7.690 -3.367 11.786 1.00 0.76 H new ATOM 0 HG12 VAL A 33 -6.325 -3.183 10.658 1.00 0.76 H new ATOM 0 HG13 VAL A 33 -6.786 -1.835 11.724 1.00 0.76 H new ATOM 0 HG21 VAL A 33 -9.811 -2.186 11.399 1.00 0.80 H new ATOM 0 HG22 VAL A 33 -8.981 -0.614 11.309 1.00 0.80 H new ATOM 0 HG23 VAL A 33 -10.031 -1.144 9.973 1.00 0.80 H new ATOM 555 N ALA A 34 -6.164 -2.728 7.687 1.00 0.51 N ATOM 556 CA ALA A 34 -4.960 -3.342 7.144 1.00 0.49 C ATOM 557 C ALA A 34 -4.040 -2.297 6.511 1.00 0.44 C ATOM 558 O ALA A 34 -2.862 -2.231 6.860 1.00 0.43 O ATOM 559 CB ALA A 34 -5.330 -4.431 6.144 1.00 0.52 C ATOM 0 H ALA A 34 -7.034 -3.131 7.339 1.00 0.51 H new ATOM 0 HA ALA A 34 -4.409 -3.801 7.965 1.00 0.49 H new ATOM 0 HB1 ALA A 34 -4.422 -4.882 5.745 1.00 0.52 H new ATOM 0 HB2 ALA A 34 -5.926 -5.195 6.642 1.00 0.52 H new ATOM 0 HB3 ALA A 34 -5.907 -3.995 5.328 1.00 0.52 H new ATOM 565 N ILE A 35 -4.579 -1.454 5.620 1.00 0.44 N ATOM 566 CA ILE A 35 -3.808 -0.332 5.082 1.00 0.45 C ATOM 567 C ILE A 35 -3.191 0.480 6.222 1.00 0.48 C ATOM 568 O ILE A 35 -1.992 0.748 6.210 1.00 0.50 O ATOM 569 CB ILE A 35 -4.661 0.587 4.188 1.00 0.45 C ATOM 570 CG1 ILE A 35 -5.313 -0.128 2.999 1.00 0.45 C ATOM 571 CG2 ILE A 35 -3.818 1.757 3.665 1.00 0.48 C ATOM 572 CD1 ILE A 35 -4.330 -0.807 2.042 1.00 0.45 C ATOM 0 H ILE A 35 -5.532 -1.527 5.263 1.00 0.44 H new ATOM 0 HA ILE A 35 -3.018 -0.753 4.461 1.00 0.45 H new ATOM 0 HB ILE A 35 -5.469 0.945 4.826 1.00 0.45 H new ATOM 0 HG12 ILE A 35 -6.005 -0.879 3.380 1.00 0.45 H new ATOM 0 HG13 ILE A 35 -5.904 0.595 2.438 1.00 0.45 H new ATOM 0 HG21 ILE A 35 -4.435 2.397 3.035 1.00 0.48 H new ATOM 0 HG22 ILE A 35 -3.437 2.335 4.506 1.00 0.48 H new ATOM 0 HG23 ILE A 35 -2.982 1.371 3.082 1.00 0.48 H new ATOM 0 HD11 ILE A 35 -4.882 -1.286 1.233 1.00 0.45 H new ATOM 0 HD12 ILE A 35 -3.652 -0.061 1.627 1.00 0.45 H new ATOM 0 HD13 ILE A 35 -3.755 -1.558 2.584 1.00 0.45 H new ATOM 584 N SER A 36 -4.012 0.888 7.194 1.00 0.54 N ATOM 585 CA SER A 36 -3.556 1.690 8.320 1.00 0.63 C ATOM 586 C SER A 36 -2.374 1.021 9.025 1.00 0.62 C ATOM 587 O SER A 36 -1.373 1.675 9.302 1.00 0.71 O ATOM 588 CB SER A 36 -4.719 1.959 9.286 1.00 0.74 C ATOM 589 OG SER A 36 -4.448 3.114 10.068 1.00 0.98 O ATOM 0 H SER A 36 -5.008 0.669 7.218 1.00 0.54 H new ATOM 0 HA SER A 36 -3.203 2.651 7.946 1.00 0.63 H new ATOM 0 HB2 SER A 36 -5.643 2.099 8.725 1.00 0.74 H new ATOM 0 HB3 SER A 36 -4.868 1.097 9.936 1.00 0.74 H new ATOM 0 HG SER A 36 -5.196 3.278 10.679 1.00 0.98 H new ATOM 595 N GLN A 37 -2.492 -0.275 9.316 1.00 0.58 N ATOM 596 CA GLN A 37 -1.439 -1.037 9.959 1.00 0.61 C ATOM 597 C GLN A 37 -0.169 -0.972 9.115 1.00 0.60 C ATOM 598 O GLN A 37 0.879 -0.548 9.604 1.00 0.79 O ATOM 599 CB GLN A 37 -1.883 -2.492 10.171 1.00 0.66 C ATOM 600 CG GLN A 37 -2.975 -2.642 11.239 1.00 0.76 C ATOM 601 CD GLN A 37 -3.243 -4.106 11.568 1.00 1.25 C ATOM 602 OE1 GLN A 37 -3.565 -4.913 10.561 1.00 2.23 O flip ATOM 603 NE2 GLN A 37 -3.149 -4.526 12.715 1.00 2.68 N flip ATOM 0 H GLN A 37 -3.328 -0.822 9.108 1.00 0.58 H new ATOM 0 HA GLN A 37 -1.230 -0.605 10.938 1.00 0.61 H new ATOM 0 HB2 GLN A 37 -2.250 -2.894 9.227 1.00 0.66 H new ATOM 0 HB3 GLN A 37 -1.019 -3.091 10.458 1.00 0.66 H new ATOM 0 HG2 GLN A 37 -2.674 -2.115 12.144 1.00 0.76 H new ATOM 0 HG3 GLN A 37 -3.894 -2.173 10.888 1.00 0.76 H new ATOM 0 HE21 GLN A 37 -2.901 -3.890 13.472 1.00 2.68 H new ATOM 0 HE22 GLN A 37 -3.319 -5.512 12.913 1.00 2.68 H new ATOM 612 N TRP A 38 -0.273 -1.374 7.846 1.00 0.50 N ATOM 613 CA TRP A 38 0.835 -1.352 6.901 1.00 0.54 C ATOM 614 C TRP A 38 1.538 0.003 6.897 1.00 0.61 C ATOM 615 O TRP A 38 2.765 0.075 6.962 1.00 0.74 O ATOM 616 CB TRP A 38 0.315 -1.700 5.506 1.00 0.50 C ATOM 617 CG TRP A 38 -0.219 -3.078 5.290 1.00 0.44 C ATOM 618 CD1 TRP A 38 -0.106 -4.163 6.090 1.00 0.48 C ATOM 619 CD2 TRP A 38 -0.907 -3.534 4.102 1.00 0.43 C ATOM 620 NE1 TRP A 38 -0.604 -5.270 5.431 1.00 0.46 N ATOM 621 CE2 TRP A 38 -1.088 -4.939 4.182 1.00 0.42 C ATOM 622 CE3 TRP A 38 -1.366 -2.883 2.948 1.00 0.47 C ATOM 623 CZ2 TRP A 38 -1.645 -5.670 3.125 1.00 0.43 C ATOM 624 CZ3 TRP A 38 -1.911 -3.596 1.873 1.00 0.49 C ATOM 625 CH2 TRP A 38 -2.034 -4.994 1.951 1.00 0.47 C ATOM 0 H TRP A 38 -1.142 -1.728 7.445 1.00 0.50 H new ATOM 0 HA TRP A 38 1.572 -2.094 7.207 1.00 0.54 H new ATOM 0 HB2 TRP A 38 -0.474 -0.991 5.255 1.00 0.50 H new ATOM 0 HB3 TRP A 38 1.126 -1.539 4.796 1.00 0.50 H new ATOM 0 HD1 TRP A 38 0.308 -4.164 7.087 1.00 0.48 H new ATOM 0 HE1 TRP A 38 -0.613 -6.213 5.819 1.00 0.46 H new ATOM 0 HE3 TRP A 38 -1.298 -1.807 2.887 1.00 0.47 H new ATOM 0 HZ2 TRP A 38 -1.775 -6.739 3.209 1.00 0.43 H new ATOM 0 HZ3 TRP A 38 -2.236 -3.073 0.986 1.00 0.49 H new ATOM 0 HH2 TRP A 38 -2.426 -5.550 1.112 1.00 0.47 H new ATOM 636 N GLU A 39 0.750 1.080 6.850 1.00 0.59 N ATOM 637 CA GLU A 39 1.231 2.449 6.705 1.00 0.77 C ATOM 638 C GLU A 39 2.285 2.795 7.776 1.00 0.97 C ATOM 639 O GLU A 39 3.122 3.670 7.553 1.00 1.20 O ATOM 640 CB GLU A 39 0.020 3.408 6.628 1.00 0.94 C ATOM 641 CG GLU A 39 -0.025 4.640 7.544 1.00 1.88 C ATOM 642 CD GLU A 39 0.727 5.805 6.921 1.00 2.61 C ATOM 643 OE1 GLU A 39 0.231 6.305 5.885 1.00 2.30 O ATOM 644 OE2 GLU A 39 1.790 6.190 7.449 1.00 4.21 O ATOM 0 H GLU A 39 -0.266 1.018 6.914 1.00 0.59 H new ATOM 0 HA GLU A 39 1.772 2.568 5.766 1.00 0.77 H new ATOM 0 HB2 GLU A 39 -0.052 3.762 5.600 1.00 0.94 H new ATOM 0 HB3 GLU A 39 -0.876 2.820 6.826 1.00 0.94 H new ATOM 0 HG2 GLU A 39 -1.061 4.926 7.726 1.00 1.88 H new ATOM 0 HG3 GLU A 39 0.412 4.395 8.512 1.00 1.88 H new ATOM 651 N ARG A 40 2.275 2.097 8.920 1.00 1.21 N ATOM 652 CA ARG A 40 3.224 2.299 10.011 1.00 1.56 C ATOM 653 C ARG A 40 3.724 0.963 10.593 1.00 1.39 C ATOM 654 O ARG A 40 4.119 0.910 11.754 1.00 1.71 O ATOM 655 CB ARG A 40 2.572 3.221 11.058 1.00 2.10 C ATOM 656 CG ARG A 40 1.184 2.711 11.461 1.00 1.72 C ATOM 657 CD ARG A 40 0.513 3.592 12.517 1.00 2.29 C ATOM 658 NE ARG A 40 -0.771 2.994 12.909 1.00 2.69 N ATOM 659 CZ ARG A 40 -1.879 2.937 12.156 1.00 3.56 C ATOM 660 NH1 ARG A 40 -2.055 3.786 11.141 1.00 4.30 N ATOM 661 NH2 ARG A 40 -2.815 2.020 12.403 1.00 4.86 N ATOM 0 H ARG A 40 1.592 1.364 9.111 1.00 1.21 H new ATOM 0 HA ARG A 40 4.124 2.788 9.638 1.00 1.56 H new ATOM 0 HB2 ARG A 40 3.210 3.282 11.940 1.00 2.10 H new ATOM 0 HB3 ARG A 40 2.488 4.230 10.655 1.00 2.10 H new ATOM 0 HG2 ARG A 40 0.548 2.663 10.577 1.00 1.72 H new ATOM 0 HG3 ARG A 40 1.273 1.695 11.845 1.00 1.72 H new ATOM 0 HD2 ARG A 40 1.161 3.692 13.388 1.00 2.29 H new ATOM 0 HD3 ARG A 40 0.354 4.595 12.121 1.00 2.29 H new ATOM 0 HE ARG A 40 -0.824 2.584 13.841 1.00 2.69 H new ATOM 0 HH11 ARG A 40 -1.343 4.486 10.932 1.00 4.30 H new ATOM 0 HH12 ARG A 40 -2.901 3.735 10.574 1.00 4.30 H new ATOM 0 HH21 ARG A 40 -2.690 1.357 13.168 1.00 4.86 H new ATOM 0 HH22 ARG A 40 -3.656 1.981 11.827 1.00 4.86 H new ATOM 675 N SER A 41 3.736 -0.100 9.780 1.00 1.40 N ATOM 676 CA SER A 41 4.079 -1.474 10.146 1.00 1.87 C ATOM 677 C SER A 41 3.574 -1.917 11.522 1.00 1.23 C ATOM 678 O SER A 41 4.346 -2.355 12.373 1.00 1.61 O ATOM 679 CB SER A 41 5.556 -1.811 9.944 1.00 3.18 C ATOM 680 OG SER A 41 5.751 -3.208 9.851 1.00 5.01 O ATOM 0 H SER A 41 3.492 -0.016 8.793 1.00 1.40 H new ATOM 0 HA SER A 41 3.519 -2.072 9.427 1.00 1.87 H new ATOM 0 HB2 SER A 41 5.922 -1.329 9.038 1.00 3.18 H new ATOM 0 HB3 SER A 41 6.140 -1.414 10.774 1.00 3.18 H new ATOM 0 HG SER A 41 5.965 -3.448 8.925 1.00 5.01 H new ATOM 686 N GLU A 42 2.257 -1.877 11.716 1.00 1.08 N ATOM 687 CA GLU A 42 1.623 -2.713 12.735 1.00 1.57 C ATOM 688 C GLU A 42 1.482 -4.146 12.192 1.00 1.70 C ATOM 689 O GLU A 42 1.535 -5.109 12.953 1.00 2.36 O ATOM 690 CB GLU A 42 0.291 -2.102 13.189 1.00 2.03 C ATOM 691 CG GLU A 42 0.511 -0.730 13.849 1.00 2.24 C ATOM 692 CD GLU A 42 -0.765 0.077 14.054 1.00 2.69 C ATOM 693 OE1 GLU A 42 -1.785 -0.204 13.389 1.00 3.02 O ATOM 694 OE2 GLU A 42 -0.693 1.091 14.778 1.00 3.81 O ATOM 0 H GLU A 42 1.615 -1.284 11.190 1.00 1.08 H new ATOM 0 HA GLU A 42 2.247 -2.759 13.628 1.00 1.57 H new ATOM 0 HB2 GLU A 42 -0.375 -1.995 12.333 1.00 2.03 H new ATOM 0 HB3 GLU A 42 -0.200 -2.774 13.893 1.00 2.03 H new ATOM 0 HG2 GLU A 42 0.993 -0.877 14.815 1.00 2.24 H new ATOM 0 HG3 GLU A 42 1.199 -0.150 13.234 1.00 2.24 H new ATOM 701 N THR A 43 1.342 -4.286 10.868 1.00 1.23 N ATOM 702 CA THR A 43 1.535 -5.516 10.109 1.00 1.21 C ATOM 703 C THR A 43 2.227 -5.109 8.804 1.00 1.06 C ATOM 704 O THR A 43 2.348 -3.913 8.555 1.00 0.93 O ATOM 705 CB THR A 43 0.193 -6.219 9.844 1.00 1.25 C ATOM 706 OG1 THR A 43 -0.732 -5.355 9.218 1.00 1.18 O ATOM 707 CG2 THR A 43 -0.427 -6.760 11.136 1.00 1.59 C ATOM 0 H THR A 43 1.078 -3.502 10.272 1.00 1.23 H new ATOM 0 HA THR A 43 2.143 -6.232 10.662 1.00 1.21 H new ATOM 0 HB THR A 43 0.411 -7.053 9.177 1.00 1.25 H new ATOM 0 HG1 THR A 43 -1.545 -5.296 9.762 1.00 1.18 H new ATOM 0 HG21 THR A 43 -1.374 -7.250 10.908 1.00 1.59 H new ATOM 0 HG22 THR A 43 0.253 -7.479 11.592 1.00 1.59 H new ATOM 0 HG23 THR A 43 -0.602 -5.936 11.828 1.00 1.59 H new ATOM 715 N GLU A 44 2.657 -6.064 7.972 1.00 1.17 N ATOM 716 CA GLU A 44 3.369 -5.815 6.719 1.00 1.09 C ATOM 717 C GLU A 44 2.707 -6.685 5.637 1.00 0.88 C ATOM 718 O GLU A 44 2.268 -7.790 5.963 1.00 1.00 O ATOM 719 CB GLU A 44 4.848 -6.185 6.947 1.00 1.66 C ATOM 720 CG GLU A 44 5.845 -5.524 5.981 1.00 2.17 C ATOM 721 CD GLU A 44 5.896 -4.003 6.113 1.00 3.05 C ATOM 722 OE1 GLU A 44 5.714 -3.519 7.250 1.00 3.91 O ATOM 723 OE2 GLU A 44 6.120 -3.344 5.077 1.00 3.83 O ATOM 0 H GLU A 44 2.514 -7.057 8.159 1.00 1.17 H new ATOM 0 HA GLU A 44 3.324 -4.774 6.398 1.00 1.09 H new ATOM 0 HB2 GLU A 44 5.121 -5.914 7.967 1.00 1.66 H new ATOM 0 HB3 GLU A 44 4.952 -7.267 6.866 1.00 1.66 H new ATOM 0 HG2 GLU A 44 6.840 -5.931 6.162 1.00 2.17 H new ATOM 0 HG3 GLU A 44 5.575 -5.784 4.957 1.00 2.17 H new ATOM 730 N PRO A 45 2.568 -6.219 4.384 1.00 0.71 N ATOM 731 CA PRO A 45 2.005 -7.019 3.300 1.00 0.61 C ATOM 732 C PRO A 45 2.948 -8.165 2.910 1.00 0.69 C ATOM 733 O PRO A 45 4.138 -8.134 3.215 1.00 1.11 O ATOM 734 CB PRO A 45 1.826 -6.047 2.128 1.00 0.61 C ATOM 735 CG PRO A 45 2.911 -5.005 2.382 1.00 0.72 C ATOM 736 CD PRO A 45 2.938 -4.898 3.903 1.00 0.75 C ATOM 0 HA PRO A 45 1.064 -7.483 3.594 1.00 0.61 H new ATOM 0 HB2 PRO A 45 1.960 -6.544 1.167 1.00 0.61 H new ATOM 0 HB3 PRO A 45 0.831 -5.601 2.121 1.00 0.61 H new ATOM 0 HG2 PRO A 45 3.875 -5.321 1.983 1.00 0.72 H new ATOM 0 HG3 PRO A 45 2.670 -4.050 1.915 1.00 0.72 H new ATOM 0 HD2 PRO A 45 3.927 -4.612 4.260 1.00 0.75 H new ATOM 0 HD3 PRO A 45 2.239 -4.140 4.257 1.00 0.75 H new ATOM 744 N ASN A 46 2.417 -9.160 2.191 1.00 0.51 N ATOM 745 CA ASN A 46 3.167 -10.256 1.582 1.00 0.54 C ATOM 746 C ASN A 46 2.838 -10.340 0.095 1.00 0.51 C ATOM 747 O ASN A 46 1.973 -9.612 -0.374 1.00 0.47 O ATOM 748 CB ASN A 46 2.834 -11.584 2.276 1.00 0.63 C ATOM 749 CG ASN A 46 1.391 -12.044 2.039 1.00 0.86 C ATOM 750 OD1 ASN A 46 0.538 -11.281 1.593 1.00 1.50 O ATOM 751 ND2 ASN A 46 1.105 -13.310 2.323 1.00 1.64 N ATOM 0 H ASN A 46 1.415 -9.223 2.013 1.00 0.51 H new ATOM 0 HA ASN A 46 4.233 -10.064 1.701 1.00 0.54 H new ATOM 0 HB2 ASN A 46 3.517 -12.354 1.919 1.00 0.63 H new ATOM 0 HB3 ASN A 46 3.004 -11.479 3.348 1.00 0.63 H new ATOM 0 HD21 ASN A 46 0.161 -13.666 2.171 1.00 1.64 H new ATOM 0 HD22 ASN A 46 1.829 -13.926 2.693 1.00 1.64 H new ATOM 758 N GLY A 47 3.525 -11.229 -0.630 1.00 0.57 N ATOM 759 CA GLY A 47 3.537 -11.335 -2.090 1.00 0.57 C ATOM 760 C GLY A 47 2.257 -10.867 -2.789 1.00 0.50 C ATOM 761 O GLY A 47 2.264 -9.853 -3.486 1.00 0.46 O ATOM 0 H GLY A 47 4.119 -11.931 -0.189 1.00 0.57 H new ATOM 0 HA2 GLY A 47 4.375 -10.753 -2.474 1.00 0.57 H new ATOM 0 HA3 GLY A 47 3.721 -12.375 -2.361 1.00 0.57 H new ATOM 765 N GLU A 48 1.155 -11.599 -2.603 1.00 0.54 N ATOM 766 CA GLU A 48 -0.115 -11.280 -3.244 1.00 0.54 C ATOM 767 C GLU A 48 -0.535 -9.853 -2.895 1.00 0.47 C ATOM 768 O GLU A 48 -0.840 -9.040 -3.760 1.00 0.50 O ATOM 769 CB GLU A 48 -1.176 -12.310 -2.821 1.00 0.69 C ATOM 770 CG GLU A 48 -2.606 -11.937 -3.248 1.00 1.99 C ATOM 771 CD GLU A 48 -2.725 -11.601 -4.731 1.00 3.87 C ATOM 772 OE1 GLU A 48 -2.083 -12.319 -5.527 1.00 4.95 O ATOM 773 OE2 GLU A 48 -3.447 -10.627 -5.032 1.00 5.01 O ATOM 0 H GLU A 48 1.122 -12.425 -2.006 1.00 0.54 H new ATOM 0 HA GLU A 48 -0.007 -11.332 -4.327 1.00 0.54 H new ATOM 0 HB2 GLU A 48 -0.920 -13.279 -3.249 1.00 0.69 H new ATOM 0 HB3 GLU A 48 -1.148 -12.423 -1.737 1.00 0.69 H new ATOM 0 HG2 GLU A 48 -3.275 -12.766 -3.016 1.00 1.99 H new ATOM 0 HG3 GLU A 48 -2.942 -11.082 -2.661 1.00 1.99 H new ATOM 780 N ASN A 49 -0.527 -9.531 -1.606 1.00 0.44 N ATOM 781 CA ASN A 49 -0.961 -8.228 -1.124 1.00 0.40 C ATOM 782 C ASN A 49 -0.037 -7.115 -1.628 1.00 0.39 C ATOM 783 O ASN A 49 -0.489 -6.005 -1.893 1.00 0.53 O ATOM 784 CB ASN A 49 -1.056 -8.258 0.404 1.00 0.45 C ATOM 785 CG ASN A 49 -2.353 -8.891 0.918 1.00 0.76 C ATOM 786 OD1 ASN A 49 -2.843 -8.530 1.982 1.00 1.39 O ATOM 787 ND2 ASN A 49 -2.944 -9.828 0.181 1.00 0.74 N ATOM 0 H ASN A 49 -0.220 -10.165 -0.869 1.00 0.44 H new ATOM 0 HA ASN A 49 -1.951 -8.006 -1.522 1.00 0.40 H new ATOM 0 HB2 ASN A 49 -0.206 -8.812 0.803 1.00 0.45 H new ATOM 0 HB3 ASN A 49 -0.980 -7.240 0.786 1.00 0.45 H new ATOM 0 HD21 ASN A 49 -3.814 -10.254 0.500 1.00 0.74 H new ATOM 0 HD22 ASN A 49 -2.527 -10.120 -0.703 1.00 0.74 H new ATOM 794 N LEU A 50 1.250 -7.412 -1.794 1.00 0.37 N ATOM 795 CA LEU A 50 2.249 -6.534 -2.380 1.00 0.39 C ATOM 796 C LEU A 50 1.893 -6.288 -3.852 1.00 0.35 C ATOM 797 O LEU A 50 1.866 -5.143 -4.298 1.00 0.34 O ATOM 798 CB LEU A 50 3.634 -7.182 -2.179 1.00 0.46 C ATOM 799 CG LEU A 50 4.855 -6.255 -2.277 1.00 0.49 C ATOM 800 CD1 LEU A 50 5.005 -5.592 -3.645 1.00 1.56 C ATOM 801 CD2 LEU A 50 4.865 -5.191 -1.178 1.00 1.44 C ATOM 0 H LEU A 50 1.638 -8.312 -1.510 1.00 0.37 H new ATOM 0 HA LEU A 50 2.273 -5.557 -1.898 1.00 0.39 H new ATOM 0 HB2 LEU A 50 3.647 -7.658 -1.198 1.00 0.46 H new ATOM 0 HB3 LEU A 50 3.749 -7.974 -2.919 1.00 0.46 H new ATOM 0 HG LEU A 50 5.715 -6.910 -2.136 1.00 0.49 H new ATOM 0 HD11 LEU A 50 5.887 -4.951 -3.644 1.00 1.56 H new ATOM 0 HD12 LEU A 50 5.115 -6.359 -4.411 1.00 1.56 H new ATOM 0 HD13 LEU A 50 4.121 -4.991 -3.857 1.00 1.56 H new ATOM 0 HD21 LEU A 50 5.747 -4.561 -1.290 1.00 1.44 H new ATOM 0 HD22 LEU A 50 3.968 -4.577 -1.258 1.00 1.44 H new ATOM 0 HD23 LEU A 50 4.887 -5.676 -0.202 1.00 1.44 H new ATOM 813 N LEU A 51 1.564 -7.331 -4.618 1.00 0.37 N ATOM 814 CA LEU A 51 1.073 -7.153 -5.984 1.00 0.39 C ATOM 815 C LEU A 51 -0.213 -6.316 -5.989 1.00 0.37 C ATOM 816 O LEU A 51 -0.355 -5.383 -6.781 1.00 0.44 O ATOM 817 CB LEU A 51 0.858 -8.511 -6.670 1.00 0.47 C ATOM 818 CG LEU A 51 2.163 -9.292 -6.903 1.00 0.62 C ATOM 819 CD1 LEU A 51 1.823 -10.736 -7.288 1.00 2.09 C ATOM 820 CD2 LEU A 51 3.013 -8.666 -8.017 1.00 1.46 C ATOM 0 H LEU A 51 1.629 -8.303 -4.316 1.00 0.37 H new ATOM 0 HA LEU A 51 1.828 -6.612 -6.554 1.00 0.39 H new ATOM 0 HB2 LEU A 51 0.186 -9.115 -6.061 1.00 0.47 H new ATOM 0 HB3 LEU A 51 0.363 -8.351 -7.628 1.00 0.47 H new ATOM 0 HG LEU A 51 2.741 -9.262 -5.979 1.00 0.62 H new ATOM 0 HD11 LEU A 51 2.744 -11.295 -7.454 1.00 2.09 H new ATOM 0 HD12 LEU A 51 1.256 -11.203 -6.483 1.00 2.09 H new ATOM 0 HD13 LEU A 51 1.227 -10.739 -8.201 1.00 2.09 H new ATOM 0 HD21 LEU A 51 3.925 -9.248 -8.149 1.00 1.46 H new ATOM 0 HD22 LEU A 51 2.447 -8.662 -8.948 1.00 1.46 H new ATOM 0 HD23 LEU A 51 3.272 -7.643 -7.746 1.00 1.46 H new ATOM 832 N ALA A 52 -1.147 -6.615 -5.085 1.00 0.34 N ATOM 833 CA ALA A 52 -2.395 -5.884 -4.949 1.00 0.38 C ATOM 834 C ALA A 52 -2.148 -4.405 -4.658 1.00 0.34 C ATOM 835 O ALA A 52 -2.840 -3.556 -5.228 1.00 0.40 O ATOM 836 CB ALA A 52 -3.259 -6.531 -3.869 1.00 0.51 C ATOM 0 H ALA A 52 -1.051 -7.383 -4.421 1.00 0.34 H new ATOM 0 HA ALA A 52 -2.931 -5.933 -5.897 1.00 0.38 H new ATOM 0 HB1 ALA A 52 -4.194 -5.979 -3.771 1.00 0.51 H new ATOM 0 HB2 ALA A 52 -3.475 -7.563 -4.145 1.00 0.51 H new ATOM 0 HB3 ALA A 52 -2.726 -6.514 -2.918 1.00 0.51 H new ATOM 842 N LEU A 53 -1.178 -4.119 -3.788 1.00 0.34 N ATOM 843 CA LEU A 53 -0.650 -2.794 -3.503 1.00 0.41 C ATOM 844 C LEU A 53 -0.079 -2.168 -4.774 1.00 0.43 C ATOM 845 O LEU A 53 -0.423 -1.039 -5.105 1.00 0.50 O ATOM 846 CB LEU A 53 0.401 -2.889 -2.385 1.00 0.43 C ATOM 847 CG LEU A 53 -0.166 -2.763 -0.971 1.00 0.51 C ATOM 848 CD1 LEU A 53 0.926 -3.205 0.010 1.00 1.52 C ATOM 849 CD2 LEU A 53 -0.546 -1.306 -0.662 1.00 1.76 C ATOM 0 H LEU A 53 -0.720 -4.846 -3.238 1.00 0.34 H new ATOM 0 HA LEU A 53 -1.453 -2.143 -3.155 1.00 0.41 H new ATOM 0 HB2 LEU A 53 0.920 -3.844 -2.471 1.00 0.43 H new ATOM 0 HB3 LEU A 53 1.145 -2.107 -2.536 1.00 0.43 H new ATOM 0 HG LEU A 53 -1.060 -3.380 -0.881 1.00 0.51 H new ATOM 0 HD11 LEU A 53 0.552 -3.126 1.031 1.00 1.52 H new ATOM 0 HD12 LEU A 53 1.204 -4.239 -0.196 1.00 1.52 H new ATOM 0 HD13 LEU A 53 1.800 -2.564 -0.106 1.00 1.52 H new ATOM 0 HD21 LEU A 53 -0.947 -1.241 0.349 1.00 1.76 H new ATOM 0 HD22 LEU A 53 0.339 -0.674 -0.743 1.00 1.76 H new ATOM 0 HD23 LEU A 53 -1.299 -0.968 -1.373 1.00 1.76 H new ATOM 861 N SER A 54 0.763 -2.894 -5.506 1.00 0.47 N ATOM 862 CA SER A 54 1.385 -2.406 -6.731 1.00 0.63 C ATOM 863 C SER A 54 0.328 -1.943 -7.736 1.00 0.52 C ATOM 864 O SER A 54 0.343 -0.795 -8.190 1.00 0.51 O ATOM 865 CB SER A 54 2.284 -3.503 -7.322 1.00 0.91 C ATOM 866 OG SER A 54 3.236 -3.943 -6.376 1.00 1.27 O ATOM 0 H SER A 54 1.034 -3.846 -5.262 1.00 0.47 H new ATOM 0 HA SER A 54 2.003 -1.539 -6.497 1.00 0.63 H new ATOM 0 HB2 SER A 54 1.672 -4.345 -7.645 1.00 0.91 H new ATOM 0 HB3 SER A 54 2.795 -3.122 -8.207 1.00 0.91 H new ATOM 0 HG SER A 54 2.788 -4.469 -5.681 1.00 1.27 H new ATOM 872 N LYS A 55 -0.615 -2.835 -8.060 1.00 0.51 N ATOM 873 CA LYS A 55 -1.679 -2.521 -9.003 1.00 0.51 C ATOM 874 C LYS A 55 -2.645 -1.481 -8.431 1.00 0.55 C ATOM 875 O LYS A 55 -3.231 -0.721 -9.196 1.00 0.95 O ATOM 876 CB LYS A 55 -2.359 -3.796 -9.528 1.00 0.67 C ATOM 877 CG LYS A 55 -3.162 -4.578 -8.481 1.00 1.67 C ATOM 878 CD LYS A 55 -4.664 -4.250 -8.527 1.00 2.98 C ATOM 879 CE LYS A 55 -5.448 -5.025 -7.456 1.00 4.74 C ATOM 880 NZ LYS A 55 -5.372 -4.390 -6.125 1.00 5.81 N ATOM 0 H LYS A 55 -0.657 -3.780 -7.679 1.00 0.51 H new ATOM 0 HA LYS A 55 -1.237 -2.049 -9.881 1.00 0.51 H new ATOM 0 HB2 LYS A 55 -3.025 -3.524 -10.347 1.00 0.67 H new ATOM 0 HB3 LYS A 55 -1.595 -4.453 -9.944 1.00 0.67 H new ATOM 0 HG2 LYS A 55 -3.021 -5.647 -8.643 1.00 1.67 H new ATOM 0 HG3 LYS A 55 -2.774 -4.353 -7.488 1.00 1.67 H new ATOM 0 HD2 LYS A 55 -4.807 -3.180 -8.380 1.00 2.98 H new ATOM 0 HD3 LYS A 55 -5.059 -4.492 -9.514 1.00 2.98 H new ATOM 0 HE2 LYS A 55 -6.492 -5.101 -7.759 1.00 4.74 H new ATOM 0 HE3 LYS A 55 -5.060 -6.042 -7.392 1.00 4.74 H new ATOM 0 HZ1 LYS A 55 -5.642 -5.080 -5.395 1.00 5.81 H new ATOM 0 HZ2 LYS A 55 -4.400 -4.064 -5.951 1.00 5.81 H new ATOM 0 HZ3 LYS A 55 -6.021 -3.578 -6.090 1.00 5.81 H new ATOM 894 N ALA A 56 -2.821 -1.412 -7.102 1.00 0.40 N ATOM 895 CA ALA A 56 -3.561 -0.306 -6.502 1.00 0.46 C ATOM 896 C ALA A 56 -2.897 1.054 -6.697 1.00 0.50 C ATOM 897 O ALA A 56 -3.531 2.042 -7.064 1.00 0.60 O ATOM 898 CB ALA A 56 -3.808 -0.574 -5.022 1.00 0.63 C ATOM 0 H ALA A 56 -2.465 -2.099 -6.438 1.00 0.40 H new ATOM 0 HA ALA A 56 -4.513 -0.254 -7.030 1.00 0.46 H new ATOM 0 HB1 ALA A 56 -4.361 0.260 -4.589 1.00 0.63 H new ATOM 0 HB2 ALA A 56 -4.387 -1.491 -4.910 1.00 0.63 H new ATOM 0 HB3 ALA A 56 -2.853 -0.683 -4.508 1.00 0.63 H new ATOM 904 N LEU A 57 -1.610 1.088 -6.404 1.00 0.48 N ATOM 905 CA LEU A 57 -0.809 2.303 -6.288 1.00 0.45 C ATOM 906 C LEU A 57 -0.173 2.720 -7.616 1.00 0.51 C ATOM 907 O LEU A 57 0.529 3.730 -7.659 1.00 0.63 O ATOM 908 CB LEU A 57 0.256 2.135 -5.193 1.00 0.47 C ATOM 909 CG LEU A 57 -0.332 1.980 -3.779 1.00 0.52 C ATOM 910 CD1 LEU A 57 0.804 1.666 -2.800 1.00 0.86 C ATOM 911 CD2 LEU A 57 -1.057 3.250 -3.310 1.00 0.77 C ATOM 0 H LEU A 57 -1.069 0.240 -6.233 1.00 0.48 H new ATOM 0 HA LEU A 57 -1.485 3.110 -6.005 1.00 0.45 H new ATOM 0 HB2 LEU A 57 0.865 1.261 -5.422 1.00 0.47 H new ATOM 0 HB3 LEU A 57 0.920 2.999 -5.208 1.00 0.47 H new ATOM 0 HG LEU A 57 -1.061 1.171 -3.808 1.00 0.52 H new ATOM 0 HD11 LEU A 57 0.398 1.554 -1.795 1.00 0.86 H new ATOM 0 HD12 LEU A 57 1.295 0.740 -3.098 1.00 0.86 H new ATOM 0 HD13 LEU A 57 1.528 2.480 -2.810 1.00 0.86 H new ATOM 0 HD21 LEU A 57 -1.455 3.093 -2.307 1.00 0.77 H new ATOM 0 HD22 LEU A 57 -0.356 4.085 -3.295 1.00 0.77 H new ATOM 0 HD23 LEU A 57 -1.875 3.475 -3.994 1.00 0.77 H new ATOM 923 N GLN A 58 -0.427 1.981 -8.699 1.00 0.57 N ATOM 924 CA GLN A 58 0.096 2.268 -10.026 1.00 0.70 C ATOM 925 C GLN A 58 1.625 2.283 -9.991 1.00 0.73 C ATOM 926 O GLN A 58 2.258 3.266 -10.389 1.00 0.86 O ATOM 927 CB GLN A 58 -0.494 3.576 -10.596 1.00 0.83 C ATOM 928 CG GLN A 58 -2.010 3.722 -10.399 1.00 0.98 C ATOM 929 CD GLN A 58 -2.753 2.444 -10.762 1.00 2.01 C ATOM 930 OE1 GLN A 58 -2.626 1.938 -11.872 1.00 3.53 O ATOM 931 NE2 GLN A 58 -3.487 1.884 -9.810 1.00 3.05 N ATOM 0 H GLN A 58 -1.016 1.149 -8.671 1.00 0.57 H new ATOM 0 HA GLN A 58 -0.214 1.475 -10.706 1.00 0.70 H new ATOM 0 HB2 GLN A 58 0.005 4.422 -10.124 1.00 0.83 H new ATOM 0 HB3 GLN A 58 -0.271 3.628 -11.662 1.00 0.83 H new ATOM 0 HG2 GLN A 58 -2.218 3.981 -9.361 1.00 0.98 H new ATOM 0 HG3 GLN A 58 -2.379 4.544 -11.013 1.00 0.98 H new ATOM 0 HE21 GLN A 58 -3.570 2.334 -8.898 1.00 3.05 H new ATOM 0 HE22 GLN A 58 -3.969 1.003 -9.989 1.00 3.05 H new ATOM 940 N CYS A 59 2.219 1.202 -9.481 1.00 0.67 N ATOM 941 CA CYS A 59 3.666 1.028 -9.418 1.00 0.74 C ATOM 942 C CYS A 59 3.998 -0.460 -9.500 1.00 0.65 C ATOM 943 O CYS A 59 3.097 -1.287 -9.613 1.00 0.57 O ATOM 944 CB CYS A 59 4.239 1.680 -8.151 1.00 0.81 C ATOM 945 SG CYS A 59 3.994 0.637 -6.701 1.00 0.82 S ATOM 0 H CYS A 59 1.699 0.414 -9.096 1.00 0.67 H new ATOM 0 HA CYS A 59 4.133 1.529 -10.266 1.00 0.74 H new ATOM 0 HB2 CYS A 59 5.304 1.870 -8.288 1.00 0.81 H new ATOM 0 HB3 CYS A 59 3.761 2.646 -7.990 1.00 0.81 H new ATOM 0 HG CYS A 59 4.761 -0.409 -6.784 1.00 0.82 H new ATOM 951 N SER A 60 5.287 -0.796 -9.469 1.00 0.81 N ATOM 952 CA SER A 60 5.813 -2.147 -9.558 1.00 0.76 C ATOM 953 C SER A 60 5.968 -2.761 -8.161 1.00 0.68 C ATOM 954 O SER A 60 5.971 -2.033 -7.167 1.00 0.83 O ATOM 955 CB SER A 60 7.172 -2.015 -10.250 1.00 1.03 C ATOM 956 OG SER A 60 7.839 -0.900 -9.693 1.00 1.20 O ATOM 0 H SER A 60 6.023 -0.096 -9.377 1.00 0.81 H new ATOM 0 HA SER A 60 5.144 -2.805 -10.113 1.00 0.76 H new ATOM 0 HB2 SER A 60 7.761 -2.921 -10.109 1.00 1.03 H new ATOM 0 HB3 SER A 60 7.042 -1.884 -11.324 1.00 1.03 H new ATOM 0 HG SER A 60 8.781 -1.125 -9.541 1.00 1.20 H new ATOM 962 N PRO A 61 6.134 -4.090 -8.061 1.00 0.62 N ATOM 963 CA PRO A 61 6.431 -4.738 -6.796 1.00 0.66 C ATOM 964 C PRO A 61 7.750 -4.227 -6.216 1.00 0.65 C ATOM 965 O PRO A 61 7.796 -3.851 -5.046 1.00 0.67 O ATOM 966 CB PRO A 61 6.452 -6.243 -7.085 1.00 0.80 C ATOM 967 CG PRO A 61 6.718 -6.329 -8.588 1.00 0.81 C ATOM 968 CD PRO A 61 6.039 -5.071 -9.131 1.00 0.69 C ATOM 0 HA PRO A 61 5.682 -4.513 -6.037 1.00 0.66 H new ATOM 0 HB2 PRO A 61 7.230 -6.748 -6.513 1.00 0.80 H new ATOM 0 HB3 PRO A 61 5.505 -6.713 -6.820 1.00 0.80 H new ATOM 0 HG2 PRO A 61 7.785 -6.339 -8.809 1.00 0.81 H new ATOM 0 HG3 PRO A 61 6.295 -7.235 -9.021 1.00 0.81 H new ATOM 0 HD2 PRO A 61 6.534 -4.716 -10.035 1.00 0.69 H new ATOM 0 HD3 PRO A 61 4.999 -5.267 -9.393 1.00 0.69 H new ATOM 976 N ASP A 62 8.813 -4.190 -7.028 1.00 0.78 N ATOM 977 CA ASP A 62 10.140 -3.753 -6.597 1.00 1.04 C ATOM 978 C ASP A 62 10.070 -2.373 -5.934 1.00 0.98 C ATOM 979 O ASP A 62 10.750 -2.100 -4.944 1.00 1.15 O ATOM 980 CB ASP A 62 11.132 -3.776 -7.773 1.00 1.40 C ATOM 981 CG ASP A 62 11.131 -2.478 -8.568 1.00 1.89 C ATOM 982 OD1 ASP A 62 10.036 -2.127 -9.057 1.00 2.55 O ATOM 983 OD2 ASP A 62 12.204 -1.837 -8.621 1.00 3.33 O ATOM 0 H ASP A 62 8.773 -4.465 -8.009 1.00 0.78 H new ATOM 0 HA ASP A 62 10.509 -4.454 -5.848 1.00 1.04 H new ATOM 0 HB2 ASP A 62 12.136 -3.963 -7.392 1.00 1.40 H new ATOM 0 HB3 ASP A 62 10.883 -4.604 -8.437 1.00 1.40 H new ATOM 988 N TYR A 63 9.217 -1.497 -6.458 1.00 0.86 N ATOM 989 CA TYR A 63 9.049 -0.173 -5.903 1.00 0.89 C ATOM 990 C TYR A 63 8.595 -0.221 -4.454 1.00 0.95 C ATOM 991 O TYR A 63 8.977 0.641 -3.675 1.00 1.27 O ATOM 992 CB TYR A 63 8.081 0.635 -6.789 1.00 0.85 C ATOM 993 CG TYR A 63 7.788 2.085 -6.420 1.00 0.93 C ATOM 994 CD1 TYR A 63 7.079 2.412 -5.247 1.00 1.83 C ATOM 995 CD2 TYR A 63 8.048 3.104 -7.355 1.00 2.14 C ATOM 996 CE1 TYR A 63 6.830 3.755 -4.921 1.00 1.80 C ATOM 997 CE2 TYR A 63 7.848 4.451 -7.006 1.00 2.36 C ATOM 998 CZ TYR A 63 7.311 4.775 -5.749 1.00 1.36 C ATOM 999 OH TYR A 63 7.087 6.080 -5.424 1.00 1.71 O ATOM 0 H TYR A 63 8.632 -1.690 -7.271 1.00 0.86 H new ATOM 0 HA TYR A 63 10.015 0.331 -5.897 1.00 0.89 H new ATOM 0 HB2 TYR A 63 8.477 0.626 -7.805 1.00 0.85 H new ATOM 0 HB3 TYR A 63 7.131 0.101 -6.812 1.00 0.85 H new ATOM 0 HD1 TYR A 63 6.726 1.626 -4.596 1.00 1.83 H new ATOM 0 HD2 TYR A 63 8.402 2.851 -8.343 1.00 2.14 H new ATOM 0 HE1 TYR A 63 6.268 4.000 -4.032 1.00 1.80 H new ATOM 0 HE2 TYR A 63 8.107 5.235 -7.703 1.00 2.36 H new ATOM 0 HH TYR A 63 7.489 6.660 -6.104 1.00 1.71 H new ATOM 1009 N LEU A 64 7.768 -1.183 -4.071 1.00 0.86 N ATOM 1010 CA LEU A 64 7.254 -1.242 -2.712 1.00 1.08 C ATOM 1011 C LEU A 64 8.152 -2.135 -1.875 1.00 1.29 C ATOM 1012 O LEU A 64 8.644 -1.709 -0.827 1.00 1.40 O ATOM 1013 CB LEU A 64 5.805 -1.709 -2.753 1.00 1.13 C ATOM 1014 CG LEU A 64 4.979 -0.629 -3.467 1.00 1.10 C ATOM 1015 CD1 LEU A 64 3.746 -1.315 -4.061 1.00 1.28 C ATOM 1016 CD2 LEU A 64 4.523 0.471 -2.500 1.00 1.23 C ATOM 0 H LEU A 64 7.440 -1.931 -4.681 1.00 0.86 H new ATOM 0 HA LEU A 64 7.261 -0.259 -2.240 1.00 1.08 H new ATOM 0 HB2 LEU A 64 5.726 -2.660 -3.280 1.00 1.13 H new ATOM 0 HB3 LEU A 64 5.428 -1.872 -1.743 1.00 1.13 H new ATOM 0 HG LEU A 64 5.592 -0.158 -4.235 1.00 1.10 H new ATOM 0 HD11 LEU A 64 3.133 -0.577 -4.578 1.00 1.28 H new ATOM 0 HD12 LEU A 64 4.062 -2.083 -4.767 1.00 1.28 H new ATOM 0 HD13 LEU A 64 3.164 -1.774 -3.261 1.00 1.28 H new ATOM 0 HD21 LEU A 64 3.942 1.216 -3.044 1.00 1.23 H new ATOM 0 HD22 LEU A 64 3.907 0.033 -1.715 1.00 1.23 H new ATOM 0 HD23 LEU A 64 5.396 0.947 -2.053 1.00 1.23 H new