USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.0229 K(o=-0.023,f=-1.3!) USER MOD Single : A 5 SER OG : rot 44:sc= 0.73 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0537 K(o=-0.054,f=-0.81) USER MOD Single : A 14 GLN : amide:sc= -11.1! C(o=-11!,f=-19!) USER MOD Single : A 15 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.027) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -49:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.722 -2.900 7.484 1.00 0.00 N ATOM 28 CA CYS A 2 4.511 -2.134 7.061 1.00 0.00 C ATOM 29 C CYS A 2 4.879 -0.930 6.180 1.00 0.00 C ATOM 30 O CYS A 2 6.031 -0.577 6.036 1.00 0.00 O ATOM 31 CB CYS A 2 3.840 -1.704 8.375 1.00 0.00 C ATOM 32 SG CYS A 2 4.338 -0.031 8.877 1.00 0.00 S ATOM 0 HA CYS A 2 3.842 -2.735 6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.757 -1.740 8.258 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.099 -2.411 9.163 1.00 0.00 H new ATOM 37 N LYS A 3 3.898 -0.300 5.589 1.00 0.00 N ATOM 38 CA LYS A 3 4.173 0.873 4.724 1.00 0.00 C ATOM 39 C LYS A 3 3.341 2.064 5.200 1.00 0.00 C ATOM 40 O LYS A 3 2.182 1.924 5.537 1.00 0.00 O ATOM 41 CB LYS A 3 3.728 0.432 3.333 1.00 0.00 C ATOM 42 CG LYS A 3 4.735 -0.571 2.767 1.00 0.00 C ATOM 43 CD LYS A 3 5.195 -0.111 1.382 1.00 0.00 C ATOM 44 CE LYS A 3 5.845 -1.286 0.647 1.00 0.00 C ATOM 45 NZ LYS A 3 7.272 -1.262 1.072 1.00 0.00 N ATOM 0 H LYS A 3 2.913 -0.553 5.672 1.00 0.00 H new ATOM 0 HA LYS A 3 5.218 1.181 4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.738 -0.020 3.383 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.650 1.296 2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.592 -0.658 3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.281 -1.560 2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.346 0.265 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.905 0.711 1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.369 -2.230 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.753 -1.176 -0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.785 -2.039 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.700 -0.354 0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.329 -1.376 2.104 1.00 0.00 H new ATOM 59 N GLN A 4 3.911 3.237 5.229 1.00 0.00 N ATOM 60 CA GLN A 4 3.132 4.417 5.678 1.00 0.00 C ATOM 61 C GLN A 4 1.832 4.498 4.885 1.00 0.00 C ATOM 62 O GLN A 4 1.815 4.273 3.691 1.00 0.00 O ATOM 63 CB GLN A 4 4.025 5.611 5.360 1.00 0.00 C ATOM 64 CG GLN A 4 3.457 6.868 6.020 1.00 0.00 C ATOM 65 CD GLN A 4 4.045 8.111 5.349 1.00 0.00 C ATOM 66 OE1 GLN A 4 4.999 8.018 4.603 1.00 0.00 O ATOM 67 NE2 GLN A 4 3.511 9.279 5.583 1.00 0.00 N ATOM 0 H GLN A 4 4.877 3.426 4.962 1.00 0.00 H new ATOM 0 HA GLN A 4 2.867 4.375 6.735 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.038 5.426 5.718 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.090 5.752 4.281 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.370 6.876 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.693 6.871 7.084 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.710 9.357 6.209 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.895 10.113 5.139 1.00 0.00 H new ATOM 76 N SER A 5 0.743 4.813 5.522 1.00 0.00 N ATOM 77 CA SER A 5 -0.535 4.897 4.768 1.00 0.00 C ATOM 78 C SER A 5 -0.470 6.063 3.786 1.00 0.00 C ATOM 79 O SER A 5 -0.698 7.206 4.135 1.00 0.00 O ATOM 80 CB SER A 5 -1.622 5.119 5.819 1.00 0.00 C ATOM 81 OG SER A 5 -1.298 6.265 6.596 1.00 0.00 O ATOM 0 H SER A 5 0.681 5.014 6.520 1.00 0.00 H new ATOM 0 HA SER A 5 -0.737 3.997 4.186 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.589 5.255 5.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.707 4.242 6.461 1.00 0.00 H new ATOM 0 HG SER A 5 -0.993 6.985 6.005 1.00 0.00 H new ATOM 87 N GLY A 6 -0.146 5.776 2.561 1.00 0.00 N ATOM 88 CA GLY A 6 -0.046 6.849 1.538 1.00 0.00 C ATOM 89 C GLY A 6 1.194 6.608 0.673 1.00 0.00 C ATOM 90 O GLY A 6 1.454 7.330 -0.269 1.00 0.00 O ATOM 0 H GLY A 6 0.056 4.836 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.941 6.859 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.017 7.824 2.022 1.00 0.00 H new ATOM 94 N GLU A 7 1.962 5.593 0.979 1.00 0.00 N ATOM 95 CA GLU A 7 3.178 5.314 0.159 1.00 0.00 C ATOM 96 C GLU A 7 2.795 4.579 -1.114 1.00 0.00 C ATOM 97 O GLU A 7 1.637 4.397 -1.410 1.00 0.00 O ATOM 98 CB GLU A 7 4.071 4.425 1.023 1.00 0.00 C ATOM 99 CG GLU A 7 5.174 5.269 1.661 1.00 0.00 C ATOM 100 CD GLU A 7 6.477 4.469 1.684 1.00 0.00 C ATOM 101 OE1 GLU A 7 7.097 4.353 0.640 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.832 3.983 2.745 1.00 0.00 O ATOM 0 H GLU A 7 1.801 4.951 1.755 1.00 0.00 H new ATOM 0 HA GLU A 7 3.683 6.235 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.477 3.939 1.797 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.510 3.634 0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.311 6.193 1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.890 5.552 2.675 1.00 0.00 H new ATOM 109 N MET A 8 3.768 4.151 -1.856 1.00 0.00 N ATOM 110 CA MET A 8 3.485 3.409 -3.121 1.00 0.00 C ATOM 111 C MET A 8 3.400 1.909 -2.825 1.00 0.00 C ATOM 112 O MET A 8 4.262 1.350 -2.177 1.00 0.00 O ATOM 113 CB MET A 8 4.675 3.711 -4.032 1.00 0.00 C ATOM 114 CG MET A 8 4.183 4.383 -5.314 1.00 0.00 C ATOM 115 SD MET A 8 4.065 6.171 -5.056 1.00 0.00 S ATOM 116 CE MET A 8 4.257 6.665 -6.786 1.00 0.00 C ATOM 0 H MET A 8 4.757 4.281 -1.645 1.00 0.00 H new ATOM 0 HA MET A 8 2.542 3.704 -3.580 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.384 4.361 -3.518 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.204 2.789 -4.273 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.867 4.168 -6.135 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.210 3.981 -5.597 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.214 7.752 -6.861 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.218 6.313 -7.160 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.454 6.228 -7.380 1.00 0.00 H new ATOM 126 N CYS A 9 2.366 1.252 -3.279 1.00 0.00 N ATOM 127 CA CYS A 9 2.243 -0.211 -2.995 1.00 0.00 C ATOM 128 C CYS A 9 1.705 -0.969 -4.200 1.00 0.00 C ATOM 129 O CYS A 9 1.685 -0.480 -5.311 1.00 0.00 O ATOM 130 CB CYS A 9 1.250 -0.303 -1.848 1.00 0.00 C ATOM 131 SG CYS A 9 -0.281 0.530 -2.319 1.00 0.00 S ATOM 0 H CYS A 9 1.608 1.658 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 9 3.212 -0.651 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.051 -1.347 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.667 0.157 -0.952 1.00 0.00 H new ATOM 136 N ASN A 10 1.273 -2.175 -3.970 1.00 0.00 N ATOM 137 CA ASN A 10 0.730 -3.003 -5.079 1.00 0.00 C ATOM 138 C ASN A 10 -0.730 -3.373 -4.796 1.00 0.00 C ATOM 139 O ASN A 10 -1.125 -3.549 -3.661 1.00 0.00 O ATOM 140 CB ASN A 10 1.612 -4.250 -5.094 1.00 0.00 C ATOM 141 CG ASN A 10 2.893 -3.961 -5.878 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.069 -4.444 -6.979 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.802 -3.184 -5.354 1.00 0.00 N ATOM 0 H ASN A 10 1.273 -2.626 -3.055 1.00 0.00 H new ATOM 0 HA ASN A 10 0.740 -2.482 -6.036 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.857 -4.547 -4.074 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.075 -5.082 -5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.659 -2.983 -5.869 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.655 -2.778 -4.430 1.00 0.00 H new ATOM 150 N LEU A 11 -1.534 -3.490 -5.819 1.00 0.00 N ATOM 151 CA LEU A 11 -2.969 -3.842 -5.605 1.00 0.00 C ATOM 152 C LEU A 11 -3.135 -5.361 -5.483 1.00 0.00 C ATOM 153 O LEU A 11 -4.225 -5.886 -5.596 1.00 0.00 O ATOM 154 CB LEU A 11 -3.694 -3.315 -6.843 1.00 0.00 C ATOM 155 CG LEU A 11 -3.235 -4.091 -8.077 1.00 0.00 C ATOM 156 CD1 LEU A 11 -4.301 -5.118 -8.462 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.025 -3.117 -9.238 1.00 0.00 C ATOM 0 H LEU A 11 -1.260 -3.357 -6.793 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.367 -3.411 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.772 -3.418 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.488 -2.252 -6.972 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.300 -4.605 -7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.973 -5.671 -9.342 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.454 -5.811 -7.635 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.237 -4.605 -8.684 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.697 -3.667 -10.120 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.962 -2.605 -9.457 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.266 -2.384 -8.965 1.00 0.00 H new ATOM 169 N LEU A 12 -2.065 -6.070 -5.247 1.00 0.00 N ATOM 170 CA LEU A 12 -2.166 -7.551 -5.111 1.00 0.00 C ATOM 171 C LEU A 12 -2.154 -7.930 -3.630 1.00 0.00 C ATOM 172 O LEU A 12 -3.067 -8.555 -3.127 1.00 0.00 O ATOM 173 CB LEU A 12 -0.920 -8.108 -5.803 1.00 0.00 C ATOM 174 CG LEU A 12 -0.684 -7.382 -7.128 1.00 0.00 C ATOM 175 CD1 LEU A 12 0.739 -6.822 -7.153 1.00 0.00 C ATOM 176 CD2 LEU A 12 -0.861 -8.371 -8.280 1.00 0.00 C ATOM 0 H LEU A 12 -1.125 -5.688 -5.142 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.083 -7.944 -5.549 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.051 -7.990 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.041 -9.176 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.398 -6.565 -7.232 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.910 -6.304 -8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.870 -6.123 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.453 -7.639 -7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.694 -7.859 -9.228 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.143 -9.184 -8.175 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.873 -8.776 -8.260 1.00 0.00 H new ATOM 188 N ASP A 13 -1.121 -7.548 -2.936 1.00 0.00 N ATOM 189 CA ASP A 13 -1.024 -7.867 -1.485 1.00 0.00 C ATOM 190 C ASP A 13 -0.003 -6.937 -0.830 1.00 0.00 C ATOM 191 O ASP A 13 1.082 -7.346 -0.463 1.00 0.00 O ATOM 192 CB ASP A 13 -0.552 -9.321 -1.422 1.00 0.00 C ATOM 193 CG ASP A 13 0.812 -9.447 -2.104 1.00 0.00 C ATOM 194 OD1 ASP A 13 0.839 -9.538 -3.320 1.00 0.00 O ATOM 195 OD2 ASP A 13 1.808 -9.452 -1.398 1.00 0.00 O ATOM 0 H ASP A 13 -0.332 -7.024 -3.315 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.970 -7.734 -0.961 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.483 -9.647 -0.384 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.277 -9.971 -1.912 1.00 0.00 H new ATOM 200 N GLN A 14 -0.341 -5.686 -0.687 1.00 0.00 N ATOM 201 CA GLN A 14 0.608 -4.721 -0.067 1.00 0.00 C ATOM 202 C GLN A 14 0.591 -4.866 1.457 1.00 0.00 C ATOM 203 O GLN A 14 -0.339 -5.396 2.030 1.00 0.00 O ATOM 204 CB GLN A 14 0.093 -3.346 -0.474 1.00 0.00 C ATOM 205 CG GLN A 14 0.760 -2.278 0.397 1.00 0.00 C ATOM 206 CD GLN A 14 2.265 -2.250 0.118 1.00 0.00 C ATOM 207 OE1 GLN A 14 3.022 -1.674 0.873 1.00 0.00 O ATOM 208 NE2 GLN A 14 2.737 -2.852 -0.942 1.00 0.00 N ATOM 0 H GLN A 14 -1.236 -5.290 -0.974 1.00 0.00 H new ATOM 0 HA GLN A 14 1.635 -4.887 -0.392 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.309 -3.161 -1.526 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.990 -3.302 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.324 -1.301 0.189 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.580 -2.490 1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.103 -3.337 -1.578 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.739 -2.837 -1.133 1.00 0.00 H new ATOM 217 N ASN A 15 1.617 -4.403 2.115 1.00 0.00 N ATOM 218 CA ASN A 15 1.664 -4.518 3.600 1.00 0.00 C ATOM 219 C ASN A 15 1.556 -3.137 4.254 1.00 0.00 C ATOM 220 O ASN A 15 2.435 -2.721 4.981 1.00 0.00 O ATOM 221 CB ASN A 15 3.028 -5.138 3.904 1.00 0.00 C ATOM 222 CG ASN A 15 3.101 -6.541 3.303 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.903 -7.519 3.994 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.379 -6.681 2.036 1.00 0.00 N ATOM 0 H ASN A 15 2.425 -3.950 1.689 1.00 0.00 H new ATOM 0 HA ASN A 15 0.839 -5.116 3.987 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.822 -4.514 3.493 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.185 -5.185 4.982 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.430 -7.613 1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.545 -5.858 1.456 1.00 0.00 H new ATOM 231 N CYS A 16 0.488 -2.423 4.020 1.00 0.00 N ATOM 232 CA CYS A 16 0.358 -1.085 4.660 1.00 0.00 C ATOM 233 C CYS A 16 0.525 -1.238 6.173 1.00 0.00 C ATOM 234 O CYS A 16 0.605 -2.336 6.688 1.00 0.00 O ATOM 235 CB CYS A 16 -1.051 -0.601 4.320 1.00 0.00 C ATOM 236 SG CYS A 16 -1.253 -0.493 2.522 1.00 0.00 S ATOM 0 H CYS A 16 -0.289 -2.704 3.422 1.00 0.00 H new ATOM 0 HA CYS A 16 1.110 -0.378 4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.790 -1.286 4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.229 0.374 4.773 1.00 0.00 H new ATOM 241 N CYS A 17 0.594 -0.156 6.890 1.00 0.00 N ATOM 242 CA CYS A 17 0.772 -0.257 8.364 1.00 0.00 C ATOM 243 C CYS A 17 -0.577 -0.349 9.075 1.00 0.00 C ATOM 244 O CYS A 17 -0.703 -1.001 10.092 1.00 0.00 O ATOM 245 CB CYS A 17 1.507 1.024 8.761 1.00 0.00 C ATOM 246 SG CYS A 17 2.784 0.635 9.984 1.00 0.00 S ATOM 0 H CYS A 17 0.535 0.793 6.522 1.00 0.00 H new ATOM 0 HA CYS A 17 1.325 -1.153 8.645 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.959 1.484 7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.803 1.747 9.173 1.00 0.00 H new ATOM 251 N ASP A 18 -1.589 0.293 8.564 1.00 0.00 N ATOM 252 CA ASP A 18 -2.913 0.222 9.243 1.00 0.00 C ATOM 253 C ASP A 18 -4.053 0.601 8.292 1.00 0.00 C ATOM 254 O ASP A 18 -5.055 1.144 8.710 1.00 0.00 O ATOM 255 CB ASP A 18 -2.817 1.235 10.386 1.00 0.00 C ATOM 256 CG ASP A 18 -3.957 0.997 11.379 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.532 -0.079 11.345 1.00 0.00 O ATOM 258 OD2 ASP A 18 -4.236 1.894 12.156 1.00 0.00 O ATOM 0 H ASP A 18 -1.559 0.858 7.715 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.132 -0.788 9.591 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.856 1.139 10.891 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.870 2.250 9.992 1.00 0.00 H new ATOM 263 N GLY A 19 -3.926 0.322 7.021 1.00 0.00 N ATOM 264 CA GLY A 19 -5.023 0.676 6.087 1.00 0.00 C ATOM 265 C GLY A 19 -5.121 -0.374 4.984 1.00 0.00 C ATOM 266 O GLY A 19 -5.339 -1.544 5.235 1.00 0.00 O ATOM 0 H GLY A 19 -3.117 -0.131 6.597 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.967 0.738 6.628 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.840 1.658 5.652 1.00 0.00 H new ATOM 270 N TYR A 20 -4.974 0.045 3.766 1.00 0.00 N ATOM 271 CA TYR A 20 -5.065 -0.897 2.620 1.00 0.00 C ATOM 272 C TYR A 20 -4.422 -0.277 1.377 1.00 0.00 C ATOM 273 O TYR A 20 -4.487 0.918 1.169 1.00 0.00 O ATOM 274 CB TYR A 20 -6.564 -1.072 2.394 1.00 0.00 C ATOM 275 CG TYR A 20 -7.031 -2.379 2.985 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.755 -3.582 2.324 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.745 -2.389 4.188 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.192 -4.796 2.867 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.182 -3.602 4.732 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.907 -4.806 4.072 1.00 0.00 C ATOM 281 OH TYR A 20 -8.338 -6.002 4.610 1.00 0.00 O ATOM 0 H TYR A 20 -4.792 1.015 3.509 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.554 -1.840 2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.107 -0.244 2.850 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.783 -1.048 1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.205 -3.573 1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.959 -1.461 4.697 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.978 -5.724 2.358 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.732 -3.610 5.662 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.817 -5.830 5.448 1.00 0.00 H new ATOM 291 N CYS A 21 -3.822 -1.069 0.534 1.00 0.00 N ATOM 292 CA CYS A 21 -3.214 -0.495 -0.693 1.00 0.00 C ATOM 293 C CYS A 21 -4.285 -0.341 -1.771 1.00 0.00 C ATOM 294 O CYS A 21 -4.716 -1.307 -2.370 1.00 0.00 O ATOM 295 CB CYS A 21 -2.160 -1.501 -1.140 1.00 0.00 C ATOM 296 SG CYS A 21 -1.525 -0.996 -2.755 1.00 0.00 S ATOM 0 H CYS A 21 -3.728 -2.079 0.641 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.778 0.488 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.349 -1.547 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.592 -2.500 -1.199 1.00 0.00 H new ATOM 301 N ILE A 22 -4.717 0.861 -2.028 1.00 0.00 N ATOM 302 CA ILE A 22 -5.762 1.058 -3.079 1.00 0.00 C ATOM 303 C ILE A 22 -5.132 1.703 -4.308 1.00 0.00 C ATOM 304 O ILE A 22 -4.296 2.571 -4.198 1.00 0.00 O ATOM 305 CB ILE A 22 -6.851 1.975 -2.483 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.423 2.542 -1.122 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.139 1.168 -2.303 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.621 3.210 -0.445 1.00 0.00 C ATOM 0 H ILE A 22 -4.398 1.711 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.199 0.107 -3.383 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.009 2.808 -3.168 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.034 1.744 -0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.618 3.265 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.914 1.809 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.468 0.788 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.953 0.332 -1.628 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.316 3.612 0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.990 4.020 -1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.412 2.475 -0.298 1.00 0.00 H new ATOM 320 N VAL A 23 -5.519 1.269 -5.474 1.00 0.00 N ATOM 321 CA VAL A 23 -4.936 1.841 -6.721 1.00 0.00 C ATOM 322 C VAL A 23 -3.421 1.621 -6.743 1.00 0.00 C ATOM 323 O VAL A 23 -2.937 0.655 -7.296 1.00 0.00 O ATOM 324 CB VAL A 23 -5.274 3.332 -6.687 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.468 4.060 -7.763 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.768 3.517 -6.962 1.00 0.00 C ATOM 0 H VAL A 23 -6.217 0.540 -5.619 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.336 1.366 -7.617 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.027 3.741 -5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.708 5.123 -7.740 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.403 3.924 -7.574 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.718 3.653 -8.743 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.014 4.579 -6.939 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.010 3.110 -7.944 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.346 2.994 -6.200 1.00 0.00 H new ATOM 336 N LEU A 24 -2.668 2.508 -6.151 1.00 0.00 N ATOM 337 CA LEU A 24 -1.182 2.343 -6.151 1.00 0.00 C ATOM 338 C LEU A 24 -0.561 2.942 -4.896 1.00 0.00 C ATOM 339 O LEU A 24 0.618 3.230 -4.860 1.00 0.00 O ATOM 340 CB LEU A 24 -0.703 3.112 -7.381 1.00 0.00 C ATOM 341 CG LEU A 24 -0.819 2.231 -8.622 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.678 3.101 -9.871 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.290 1.179 -8.601 1.00 0.00 C ATOM 0 H LEU A 24 -3.014 3.337 -5.668 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.897 1.291 -6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.298 4.016 -7.510 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.331 3.427 -7.244 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.789 1.734 -8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.760 2.476 -10.761 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.467 3.853 -9.882 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.294 3.595 -9.863 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.210 0.548 -9.486 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.261 1.674 -8.595 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.191 0.564 -7.707 1.00 0.00 H new ATOM 355 N VAL A 25 -1.330 3.149 -3.870 1.00 0.00 N ATOM 356 CA VAL A 25 -0.743 3.744 -2.650 1.00 0.00 C ATOM 357 C VAL A 25 -1.446 3.257 -1.379 1.00 0.00 C ATOM 358 O VAL A 25 -2.660 3.223 -1.295 1.00 0.00 O ATOM 359 CB VAL A 25 -0.935 5.253 -2.808 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.240 5.849 -3.585 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.244 5.547 -3.553 1.00 0.00 C ATOM 0 H VAL A 25 -2.326 2.935 -3.824 1.00 0.00 H new ATOM 0 HA VAL A 25 0.304 3.460 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.980 5.704 -1.817 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.096 6.924 -3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.167 5.660 -3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.295 5.389 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.368 6.625 -3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.212 5.087 -4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.083 5.138 -2.990 1.00 0.00 H new ATOM 371 N CYS A 26 -0.681 2.903 -0.380 1.00 0.00 N ATOM 372 CA CYS A 26 -1.282 2.446 0.910 1.00 0.00 C ATOM 373 C CYS A 26 -2.199 3.541 1.467 1.00 0.00 C ATOM 374 O CYS A 26 -1.993 4.713 1.223 1.00 0.00 O ATOM 375 CB CYS A 26 -0.093 2.239 1.854 1.00 0.00 C ATOM 376 SG CYS A 26 0.392 0.492 1.881 1.00 0.00 S ATOM 0 H CYS A 26 0.339 2.910 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.876 1.540 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.748 2.852 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.357 2.566 2.860 1.00 0.00 H new ATOM 381 N THR A 27 -3.202 3.178 2.221 1.00 0.00 N ATOM 382 CA THR A 27 -4.110 4.220 2.791 1.00 0.00 C ATOM 383 C THR A 27 -4.407 3.923 4.264 1.00 0.00 C ATOM 384 O THR A 27 -5.499 4.243 4.703 1.00 0.00 O ATOM 385 CB THR A 27 -5.387 4.154 1.944 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.168 5.317 2.182 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.208 2.910 2.306 1.00 0.00 C ATOM 388 OXT THR A 27 -3.536 3.382 4.926 1.00 0.00 O ATOM 0 H THR A 27 -3.432 2.215 2.466 1.00 0.00 H new ATOM 0 HA THR A 27 -3.664 5.214 2.761 1.00 0.00 H new ATOM 0 HB THR A 27 -5.109 4.098 0.891 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.262 5.456 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.110 2.879 1.695 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.614 2.015 2.121 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.484 2.950 3.360 1.00 0.00 H new