USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ -161:sc= 1.14 (180deg=0.862) USER MOD Single : A 8 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.4) USER MOD Single : A 13 THR OG1 : rot -51:sc= 0.808 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.348 -1.465 0.493 1.00 0.00 N ATOM 11 CA CYS A 2 9.984 -2.773 -0.027 1.00 0.00 C ATOM 12 C CYS A 2 9.040 -2.617 -1.210 1.00 0.00 C ATOM 13 O CYS A 2 8.085 -3.378 -1.376 1.00 0.00 O ATOM 14 CB CYS A 2 9.318 -3.604 1.065 1.00 0.00 C ATOM 15 SG CYS A 2 10.156 -3.526 2.684 1.00 0.00 S ATOM 0 HA CYS A 2 10.887 -3.285 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.289 -3.267 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.277 -4.644 0.740 1.00 0.00 H new ATOM 20 N ALA A 3 9.319 -1.617 -2.026 1.00 0.00 N ATOM 21 CA ALA A 3 8.512 -1.331 -3.203 1.00 0.00 C ATOM 22 C ALA A 3 8.846 -2.286 -4.340 1.00 0.00 C ATOM 23 O ALA A 3 9.544 -1.927 -5.288 1.00 0.00 O ATOM 24 CB ALA A 3 8.705 0.105 -3.644 1.00 0.00 C ATOM 0 H ALA A 3 10.106 -0.982 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 3 7.465 -1.475 -2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.094 0.300 -4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.406 0.776 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.754 0.273 -3.886 1.00 0.00 H new ATOM 30 N GLY A 4 8.344 -3.504 -4.223 1.00 0.00 N ATOM 31 CA GLY A 4 8.585 -4.524 -5.231 1.00 0.00 C ATOM 32 C GLY A 4 8.133 -4.087 -6.609 1.00 0.00 C ATOM 33 O GLY A 4 8.840 -4.291 -7.602 1.00 0.00 O ATOM 0 H GLY A 4 7.767 -3.811 -3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.649 -4.761 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.061 -5.438 -4.952 1.00 0.00 H new ATOM 37 N LYS A 5 6.961 -3.467 -6.673 1.00 0.00 N ATOM 38 CA LYS A 5 6.418 -2.979 -7.930 1.00 0.00 C ATOM 39 C LYS A 5 5.157 -2.161 -7.685 1.00 0.00 C ATOM 40 O LYS A 5 5.071 -1.009 -8.101 1.00 0.00 O ATOM 41 CB LYS A 5 6.111 -4.146 -8.877 1.00 0.00 C ATOM 42 CG LYS A 5 5.668 -3.712 -10.268 1.00 0.00 C ATOM 43 CD LYS A 5 6.737 -2.894 -10.990 1.00 0.00 C ATOM 44 CE LYS A 5 8.037 -3.671 -11.169 1.00 0.00 C ATOM 45 NZ LYS A 5 9.042 -3.339 -10.118 1.00 0.00 N ATOM 0 H LYS A 5 6.367 -3.291 -5.863 1.00 0.00 H new ATOM 0 HA LYS A 5 7.167 -2.339 -8.397 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.000 -4.771 -8.968 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.330 -4.765 -8.434 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.427 -4.594 -10.861 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.755 -3.122 -10.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.361 -2.590 -11.967 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.936 -1.982 -10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.826 -4.740 -11.142 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.456 -3.453 -12.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.989 -3.622 -10.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.029 -2.315 -9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.809 -3.848 -9.242 1.00 0.00 H new ATOM 59 N ALA A 6 4.190 -2.765 -7.006 1.00 0.00 N ATOM 60 CA ALA A 6 2.930 -2.101 -6.704 1.00 0.00 C ATOM 61 C ALA A 6 2.139 -2.904 -5.683 1.00 0.00 C ATOM 62 O ALA A 6 2.505 -4.031 -5.352 1.00 0.00 O ATOM 63 CB ALA A 6 2.105 -1.915 -7.973 1.00 0.00 C ATOM 0 H ALA A 6 4.256 -3.719 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 6 3.153 -1.120 -6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.167 -1.417 -7.727 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.664 -1.306 -8.684 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.894 -2.888 -8.416 1.00 0.00 H new ATOM 69 N CYS A 7 1.056 -2.322 -5.200 1.00 0.00 N ATOM 70 CA CYS A 7 0.193 -2.970 -4.228 1.00 0.00 C ATOM 71 C CYS A 7 -1.232 -2.467 -4.429 1.00 0.00 C ATOM 72 O CYS A 7 -1.437 -1.410 -5.016 1.00 0.00 O ATOM 73 CB CYS A 7 0.673 -2.691 -2.800 1.00 0.00 C ATOM 74 SG CYS A 7 -0.219 -3.640 -1.523 1.00 0.00 S ATOM 0 H CYS A 7 0.750 -1.387 -5.470 1.00 0.00 H new ATOM 0 HA CYS A 7 0.224 -4.050 -4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.736 -2.921 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.563 -1.627 -2.591 1.00 0.00 H new ATOM 79 N ASN A 8 -2.221 -3.217 -3.975 1.00 0.00 N ATOM 80 CA ASN A 8 -3.605 -2.797 -4.158 1.00 0.00 C ATOM 81 C ASN A 8 -4.416 -3.051 -2.894 1.00 0.00 C ATOM 82 O ASN A 8 -5.630 -3.243 -2.954 1.00 0.00 O ATOM 83 CB ASN A 8 -4.226 -3.556 -5.331 1.00 0.00 C ATOM 84 CG ASN A 8 -5.176 -2.709 -6.154 1.00 0.00 C ATOM 85 OD1 ASN A 8 -4.759 -1.993 -7.057 1.00 0.00 O ATOM 86 ND2 ASN A 8 -6.458 -2.763 -5.832 1.00 0.00 N ATOM 0 H ASN A 8 -2.099 -4.104 -3.486 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.617 -1.728 -4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.430 -3.929 -5.976 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.762 -4.425 -4.950 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.136 -2.197 -6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.768 -3.371 -5.074 1.00 0.00 H new ATOM 93 N LEU A 9 -3.724 -3.039 -1.754 1.00 0.00 N ATOM 94 CA LEU A 9 -4.343 -3.259 -0.444 1.00 0.00 C ATOM 95 C LEU A 9 -5.126 -4.572 -0.416 1.00 0.00 C ATOM 96 O LEU A 9 -6.254 -4.635 0.071 1.00 0.00 O ATOM 97 CB LEU A 9 -5.249 -2.077 -0.073 1.00 0.00 C ATOM 98 CG LEU A 9 -5.673 -2.012 1.397 1.00 0.00 C ATOM 99 CD1 LEU A 9 -4.457 -1.864 2.297 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.645 -0.864 1.618 1.00 0.00 C ATOM 0 H LEU A 9 -2.718 -2.876 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.547 -3.331 0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.732 -1.151 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.146 -2.120 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.177 -2.944 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.778 -1.819 3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.795 -2.719 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.925 -0.948 2.042 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.937 -0.831 2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.166 0.076 1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.530 -1.013 1.000 1.00 0.00 H new ATOM 112 N LEU A 10 -4.516 -5.627 -0.946 1.00 0.00 N ATOM 113 CA LEU A 10 -5.153 -6.938 -0.983 1.00 0.00 C ATOM 114 C LEU A 10 -4.116 -8.053 -1.067 1.00 0.00 C ATOM 115 O LEU A 10 -4.339 -9.083 -1.699 1.00 0.00 O ATOM 116 CB LEU A 10 -6.148 -7.024 -2.157 1.00 0.00 C ATOM 117 CG LEU A 10 -5.699 -6.384 -3.483 1.00 0.00 C ATOM 118 CD1 LEU A 10 -4.614 -7.206 -4.166 1.00 0.00 C ATOM 119 CD2 LEU A 10 -6.890 -6.208 -4.413 1.00 0.00 C ATOM 0 H LEU A 10 -3.582 -5.600 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.707 -7.070 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.368 -8.075 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.081 -6.553 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.277 -5.406 -3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.324 -6.722 -5.098 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.747 -7.280 -3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.994 -8.205 -4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.558 -5.754 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.337 -7.180 -4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.630 -5.563 -3.939 1.00 0.00 H new ATOM 131 N GLY A 11 -2.979 -7.848 -0.417 1.00 0.00 N ATOM 132 CA GLY A 11 -1.939 -8.852 -0.432 1.00 0.00 C ATOM 133 C GLY A 11 -0.725 -8.432 0.363 1.00 0.00 C ATOM 134 O GLY A 11 -0.239 -7.312 0.216 1.00 0.00 O ATOM 0 H GLY A 11 -2.760 -7.007 0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.331 -9.784 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.645 -9.052 -1.462 1.00 0.00 H new ATOM 138 N LEU A 12 -0.235 -9.332 1.201 1.00 0.00 N ATOM 139 CA LEU A 12 0.937 -9.063 2.028 1.00 0.00 C ATOM 140 C LEU A 12 2.227 -9.391 1.274 1.00 0.00 C ATOM 141 O LEU A 12 3.129 -10.030 1.809 1.00 0.00 O ATOM 142 CB LEU A 12 0.877 -9.825 3.376 1.00 0.00 C ATOM 143 CG LEU A 12 0.260 -11.247 3.390 1.00 0.00 C ATOM 144 CD1 LEU A 12 -1.259 -11.195 3.289 1.00 0.00 C ATOM 145 CD2 LEU A 12 0.835 -12.128 2.287 1.00 0.00 C ATOM 0 H LEU A 12 -0.632 -10.263 1.329 1.00 0.00 H new ATOM 0 HA LEU A 12 0.935 -7.997 2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.894 -9.900 3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.314 -9.212 4.080 1.00 0.00 H new ATOM 0 HG LEU A 12 0.526 -11.695 4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.659 -12.209 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.661 -10.636 4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.545 -10.703 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.375 -13.115 2.333 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.629 -11.677 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.912 -12.223 2.422 1.00 0.00 H new ATOM 157 N THR A 13 2.306 -8.944 0.028 1.00 0.00 N ATOM 158 CA THR A 13 3.477 -9.187 -0.804 1.00 0.00 C ATOM 159 C THR A 13 4.554 -8.118 -0.567 1.00 0.00 C ATOM 160 O THR A 13 5.257 -7.699 -1.489 1.00 0.00 O ATOM 161 CB THR A 13 3.081 -9.245 -2.301 1.00 0.00 C ATOM 162 OG1 THR A 13 4.223 -9.533 -3.116 1.00 0.00 O ATOM 163 CG2 THR A 13 2.438 -7.940 -2.754 1.00 0.00 C ATOM 0 H THR A 13 1.569 -8.408 -0.431 1.00 0.00 H new ATOM 0 HA THR A 13 3.896 -10.153 -0.522 1.00 0.00 H new ATOM 0 HB THR A 13 2.351 -10.046 -2.416 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.951 -8.918 -2.888 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.172 -8.012 -3.808 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.540 -7.753 -2.165 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.142 -7.120 -2.613 1.00 0.00 H new ATOM 171 N CYS A 14 4.687 -7.699 0.683 1.00 0.00 N ATOM 172 CA CYS A 14 5.671 -6.700 1.063 1.00 0.00 C ATOM 173 C CYS A 14 6.209 -7.010 2.453 1.00 0.00 C ATOM 174 O CYS A 14 5.450 -7.398 3.345 1.00 0.00 O ATOM 175 CB CYS A 14 5.057 -5.294 1.031 1.00 0.00 C ATOM 176 SG CYS A 14 4.522 -4.744 -0.627 1.00 0.00 S ATOM 0 H CYS A 14 4.118 -8.041 1.458 1.00 0.00 H new ATOM 0 HA CYS A 14 6.493 -6.728 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.199 -5.270 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.786 -4.583 1.419 1.00 0.00 H new ATOM 181 N ASP A 15 7.519 -6.863 2.617 1.00 0.00 N ATOM 182 CA ASP A 15 8.191 -7.144 3.884 1.00 0.00 C ATOM 183 C ASP A 15 7.641 -6.295 5.025 1.00 0.00 C ATOM 184 O ASP A 15 7.132 -5.188 4.814 1.00 0.00 O ATOM 185 CB ASP A 15 9.697 -6.922 3.745 1.00 0.00 C ATOM 186 CG ASP A 15 10.342 -7.937 2.825 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.389 -9.128 3.197 1.00 0.00 O ATOM 188 OD2 ASP A 15 10.775 -7.546 1.721 1.00 0.00 O ATOM 0 H ASP A 15 8.146 -6.546 1.877 1.00 0.00 H new ATOM 0 HA ASP A 15 7.999 -8.189 4.129 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.881 -5.918 3.362 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.163 -6.978 4.729 1.00 0.00 H new ATOM 193 N ALA A 16 7.744 -6.840 6.235 1.00 0.00 N ATOM 194 CA ALA A 16 7.263 -6.176 7.441 1.00 0.00 C ATOM 195 C ALA A 16 7.844 -4.774 7.578 1.00 0.00 C ATOM 196 O ALA A 16 9.036 -4.557 7.367 1.00 0.00 O ATOM 197 CB ALA A 16 7.598 -7.009 8.669 1.00 0.00 C ATOM 0 H ALA A 16 8.163 -7.754 6.405 1.00 0.00 H new ATOM 0 HA ALA A 16 6.180 -6.080 7.359 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.234 -6.502 9.563 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.122 -7.986 8.586 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.678 -7.136 8.739 1.00 0.00 H new ATOM 203 N GLY A 17 6.985 -3.826 7.916 1.00 0.00 N ATOM 204 CA GLY A 17 7.412 -2.450 8.060 1.00 0.00 C ATOM 205 C GLY A 17 7.004 -1.625 6.861 1.00 0.00 C ATOM 206 O GLY A 17 6.585 -0.475 6.994 1.00 0.00 O ATOM 0 H GLY A 17 5.994 -3.986 8.094 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.977 -2.024 8.964 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.495 -2.413 8.180 1.00 0.00 H new ATOM 210 N CYS A 18 7.106 -2.224 5.686 1.00 0.00 N ATOM 211 CA CYS A 18 6.733 -1.553 4.454 1.00 0.00 C ATOM 212 C CYS A 18 5.259 -1.782 4.160 1.00 0.00 C ATOM 213 O CYS A 18 4.893 -2.640 3.357 1.00 0.00 O ATOM 214 CB CYS A 18 7.582 -2.052 3.294 1.00 0.00 C ATOM 215 SG CYS A 18 9.379 -1.861 3.546 1.00 0.00 S ATOM 0 H CYS A 18 7.446 -3.178 5.560 1.00 0.00 H new ATOM 0 HA CYS A 18 6.909 -0.484 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.360 -3.105 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.294 -1.515 2.390 1.00 0.00 H new ATOM 220 N PHE A 19 4.423 -1.017 4.840 1.00 0.00 N ATOM 221 CA PHE A 19 2.979 -1.119 4.694 1.00 0.00 C ATOM 222 C PHE A 19 2.524 -0.830 3.267 1.00 0.00 C ATOM 223 O PHE A 19 3.144 -0.036 2.552 1.00 0.00 O ATOM 224 CB PHE A 19 2.277 -0.173 5.682 1.00 0.00 C ATOM 225 CG PHE A 19 2.697 1.276 5.590 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.135 2.132 4.648 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.637 1.787 6.471 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.511 3.462 4.589 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.013 3.116 6.416 1.00 0.00 C ATOM 230 CZ PHE A 19 3.450 3.953 5.473 1.00 0.00 C ATOM 0 H PHE A 19 4.724 -0.308 5.509 1.00 0.00 H new ATOM 0 HA PHE A 19 2.700 -2.148 4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.201 -0.235 5.518 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.466 -0.526 6.696 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.397 1.754 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.082 1.138 7.211 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.070 4.116 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.746 3.499 7.110 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.744 4.991 5.427 1.00 0.00 H new ATOM 240 N CYS A 20 1.430 -1.475 2.872 1.00 0.00 N ATOM 241 CA CYS A 20 0.852 -1.293 1.546 1.00 0.00 C ATOM 242 C CYS A 20 0.209 0.086 1.465 1.00 0.00 C ATOM 243 O CYS A 20 -0.999 0.240 1.623 1.00 0.00 O ATOM 244 CB CYS A 20 -0.178 -2.389 1.253 1.00 0.00 C ATOM 245 SG CYS A 20 -1.042 -2.209 -0.344 1.00 0.00 S ATOM 0 H CYS A 20 0.922 -2.136 3.460 1.00 0.00 H new ATOM 0 HA CYS A 20 1.639 -1.366 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.324 -3.356 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.918 -2.397 2.053 1.00 0.00 H new ATOM 250 N ARG A 21 1.049 1.084 1.265 1.00 0.00 N ATOM 251 CA ARG A 21 0.616 2.465 1.197 1.00 0.00 C ATOM 252 C ARG A 21 -0.229 2.727 -0.045 1.00 0.00 C ATOM 253 O ARG A 21 0.207 2.484 -1.170 1.00 0.00 O ATOM 254 CB ARG A 21 1.843 3.364 1.197 1.00 0.00 C ATOM 255 CG ARG A 21 1.536 4.841 1.068 1.00 0.00 C ATOM 256 CD ARG A 21 2.797 5.618 0.728 1.00 0.00 C ATOM 257 NE ARG A 21 3.617 4.902 -0.256 1.00 0.00 N ATOM 258 CZ ARG A 21 4.826 5.294 -0.657 1.00 0.00 C ATOM 259 NH1 ARG A 21 5.338 6.441 -0.221 1.00 0.00 N ATOM 260 NH2 ARG A 21 5.521 4.532 -1.497 1.00 0.00 N ATOM 0 H ARG A 21 2.054 0.958 1.145 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.007 2.680 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.399 3.200 2.120 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.495 3.068 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.786 4.996 0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.112 5.213 2.001 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.527 6.598 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.378 5.787 1.635 1.00 0.00 H new ATOM 0 HE ARG A 21 3.236 4.047 -0.660 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.805 7.025 0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.264 6.737 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.128 3.652 -1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.447 4.828 -1.807 1.00 0.00 H new ATOM 274 N PRO A 22 -1.447 3.241 0.156 1.00 0.00 N ATOM 275 CA PRO A 22 -2.370 3.558 -0.933 1.00 0.00 C ATOM 276 C PRO A 22 -1.961 4.817 -1.692 1.00 0.00 C ATOM 277 O PRO A 22 -1.149 5.610 -1.205 1.00 0.00 O ATOM 278 CB PRO A 22 -3.696 3.783 -0.212 1.00 0.00 C ATOM 279 CG PRO A 22 -3.311 4.255 1.146 1.00 0.00 C ATOM 280 CD PRO A 22 -2.018 3.562 1.475 1.00 0.00 C ATOM 0 HA PRO A 22 -2.402 2.769 -1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.308 4.522 -0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.280 2.864 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.188 5.338 1.162 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.082 4.010 1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.355 4.206 2.052 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.185 2.663 2.068 1.00 0.00 H new ATOM 288 N ASP A 23 -2.530 4.984 -2.880 1.00 0.00 N ATOM 289 CA ASP A 23 -2.246 6.141 -3.730 1.00 0.00 C ATOM 290 C ASP A 23 -2.627 7.436 -3.017 1.00 0.00 C ATOM 291 O ASP A 23 -1.820 8.360 -2.906 1.00 0.00 O ATOM 292 CB ASP A 23 -3.017 6.009 -5.052 1.00 0.00 C ATOM 293 CG ASP A 23 -2.820 7.187 -5.992 1.00 0.00 C ATOM 294 OD1 ASP A 23 -3.366 8.276 -5.714 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.130 7.013 -7.018 1.00 0.00 O ATOM 0 H ASP A 23 -3.198 4.327 -3.282 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.177 6.173 -3.942 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.702 5.096 -5.557 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.080 5.903 -4.834 1.00 0.00 H new ATOM 300 N GLY A 24 -3.854 7.487 -2.515 1.00 0.00 N ATOM 301 CA GLY A 24 -4.310 8.659 -1.813 1.00 0.00 C ATOM 302 C GLY A 24 -5.507 8.375 -0.934 1.00 0.00 C ATOM 303 O GLY A 24 -5.599 7.315 -0.315 1.00 0.00 O ATOM 0 H GLY A 24 -4.538 6.734 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.498 9.051 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.568 9.434 -2.535 1.00 0.00 H new ATOM 307 N VAL A 25 -6.426 9.323 -0.879 1.00 0.00 N ATOM 308 CA VAL A 25 -7.623 9.183 -0.067 1.00 0.00 C ATOM 309 C VAL A 25 -8.712 8.409 -0.799 1.00 0.00 C ATOM 310 O VAL A 25 -9.022 8.687 -1.956 1.00 0.00 O ATOM 311 CB VAL A 25 -8.173 10.555 0.386 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.226 11.204 1.384 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.403 11.477 -0.806 1.00 0.00 C ATOM 0 H VAL A 25 -6.366 10.204 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.330 8.619 0.818 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.134 10.388 0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.628 12.169 1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.119 10.559 2.257 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.251 11.349 0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.790 12.434 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.461 11.636 -1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.123 11.021 -1.485 1.00 0.00 H new ATOM 323 N GLY A 26 -9.287 7.439 -0.101 1.00 0.00 N ATOM 324 CA GLY A 26 -10.348 6.625 -0.667 1.00 0.00 C ATOM 325 C GLY A 26 -9.877 5.742 -1.805 1.00 0.00 C ATOM 326 O GLY A 26 -10.643 5.433 -2.717 1.00 0.00 O ATOM 0 H GLY A 26 -9.035 7.199 0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.776 6.000 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.145 7.276 -1.026 1.00 0.00 H new ATOM 330 N ILE A 27 -8.621 5.323 -1.751 1.00 0.00 N ATOM 331 CA ILE A 27 -8.063 4.464 -2.781 1.00 0.00 C ATOM 332 C ILE A 27 -7.344 3.289 -2.140 1.00 0.00 C ATOM 333 O ILE A 27 -6.599 3.458 -1.180 1.00 0.00 O ATOM 334 CB ILE A 27 -7.065 5.214 -3.691 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.643 6.561 -4.142 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.709 4.362 -4.902 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.686 7.389 -4.972 1.00 0.00 C ATOM 0 H ILE A 27 -7.970 5.565 -1.004 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.896 4.120 -3.395 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.159 5.405 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.549 6.382 -4.720 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.935 7.134 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.005 4.904 -5.534 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.254 3.429 -4.569 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.613 4.143 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.166 8.326 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.789 7.601 -4.390 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.413 6.837 -5.871 1.00 0.00 H new ATOM 349 N VAL A 28 -7.575 2.104 -2.675 1.00 0.00 N ATOM 350 CA VAL A 28 -6.946 0.894 -2.159 1.00 0.00 C ATOM 351 C VAL A 28 -5.642 0.616 -2.898 1.00 0.00 C ATOM 352 O VAL A 28 -4.681 0.108 -2.324 1.00 0.00 O ATOM 353 CB VAL A 28 -7.880 -0.335 -2.268 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.080 -0.173 -1.347 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.338 -0.550 -3.705 1.00 0.00 C ATOM 0 H VAL A 28 -8.195 1.950 -3.470 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.737 1.064 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.317 -1.215 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.727 -1.046 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.738 -0.078 -0.317 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.636 0.721 -1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.993 -1.420 -3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.880 0.331 -4.050 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.470 -0.715 -4.343 1.00 0.00 H new ATOM 365 N ALA A 29 -5.622 0.961 -4.177 1.00 0.00 N ATOM 366 CA ALA A 29 -4.449 0.762 -5.011 1.00 0.00 C ATOM 367 C ALA A 29 -3.328 1.699 -4.596 1.00 0.00 C ATOM 368 O ALA A 29 -3.576 2.857 -4.259 1.00 0.00 O ATOM 369 CB ALA A 29 -4.810 0.979 -6.471 1.00 0.00 C ATOM 0 H ALA A 29 -6.413 1.384 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.099 -0.262 -4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.926 0.828 -7.091 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.584 0.269 -6.764 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.180 1.995 -6.607 1.00 0.00 H new ATOM 375 N GLY A 30 -2.101 1.199 -4.619 1.00 0.00 N ATOM 376 CA GLY A 30 -0.965 2.018 -4.243 1.00 0.00 C ATOM 377 C GLY A 30 0.355 1.290 -4.391 1.00 0.00 C ATOM 378 O GLY A 30 0.522 0.455 -5.280 1.00 0.00 O ATOM 0 H GLY A 30 -1.871 0.243 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.951 2.917 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.082 2.342 -3.209 1.00 0.00 H new ATOM 382 N VAL A 31 1.296 1.600 -3.515 1.00 0.00 N ATOM 383 CA VAL A 31 2.605 0.969 -3.538 1.00 0.00 C ATOM 384 C VAL A 31 3.228 0.970 -2.143 1.00 0.00 C ATOM 385 O VAL A 31 3.228 1.995 -1.451 1.00 0.00 O ATOM 386 CB VAL A 31 3.551 1.659 -4.555 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.743 3.133 -4.224 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.893 0.942 -4.621 1.00 0.00 C ATOM 0 H VAL A 31 1.176 2.290 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 31 2.468 -0.064 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 31 3.081 1.597 -5.537 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.411 3.586 -4.956 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.779 3.640 -4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.177 3.229 -3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.539 1.445 -5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.363 0.959 -3.638 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.739 -0.091 -4.932 1.00 0.00 H new ATOM 398 N CYS A 32 3.750 -0.182 -1.734 1.00 0.00 N ATOM 399 CA CYS A 32 4.381 -0.324 -0.423 1.00 0.00 C ATOM 400 C CYS A 32 5.552 0.645 -0.275 1.00 0.00 C ATOM 401 O CYS A 32 6.235 0.962 -1.252 1.00 0.00 O ATOM 402 CB CYS A 32 4.863 -1.760 -0.214 1.00 0.00 C ATOM 403 SG CYS A 32 3.534 -3.004 -0.282 1.00 0.00 S ATOM 0 H CYS A 32 3.749 -1.035 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 32 3.636 -0.086 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.608 -1.997 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.361 -1.828 0.753 1.00 0.00 H new ATOM 408 N VAL A 33 5.766 1.123 0.944 1.00 0.00 N ATOM 409 CA VAL A 33 6.845 2.064 1.223 1.00 0.00 C ATOM 410 C VAL A 33 8.205 1.372 1.220 1.00 0.00 C ATOM 411 O VAL A 33 8.252 0.126 1.156 1.00 0.00 O ATOM 412 CB VAL A 33 6.641 2.778 2.576 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.392 3.634 2.538 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.565 1.776 3.718 1.00 0.00 C ATOM 415 OXT VAL A 33 9.228 2.078 1.301 1.00 0.00 O ATOM 0 H VAL A 33 5.205 0.874 1.759 1.00 0.00 H new ATOM 0 HA VAL A 33 6.822 2.806 0.425 1.00 0.00 H new ATOM 0 HB VAL A 33 7.502 3.423 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.262 4.131 3.499 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.488 4.383 1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.526 3.005 2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.421 2.307 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.728 1.098 3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.492 1.204 3.762 1.00 0.00 H new