USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 5 LYS NZ :NH3+ 170:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 13 THR OG1 : rot -48:sc= 2.17 USER MOD Single : A 1 GLY N :NH3+ 160:sc= 1.09 (180deg=0.25) USER MOD Single : A 8 ASN : amide:sc= -0.0966 K(o=-0.097,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.499 1.243 1.503 1.00 0.00 N ATOM 2 CA GLY A 1 11.603 1.033 0.038 1.00 0.00 C ATOM 3 C GLY A 1 11.555 -0.433 -0.313 1.00 0.00 C ATOM 4 O GLY A 1 12.469 -0.956 -0.945 1.00 0.00 O ATOM 0 H1 GLY A 1 11.865 2.186 1.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.503 1.173 1.794 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.056 0.517 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.789 1.556 -0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.534 1.466 -0.328 1.00 0.00 H new ATOM 10 N CYS A 2 10.496 -1.105 0.115 1.00 0.00 N ATOM 11 CA CYS A 2 10.340 -2.528 -0.139 1.00 0.00 C ATOM 12 C CYS A 2 9.348 -2.764 -1.264 1.00 0.00 C ATOM 13 O CYS A 2 8.720 -3.822 -1.353 1.00 0.00 O ATOM 14 CB CYS A 2 9.861 -3.210 1.131 1.00 0.00 C ATOM 15 SG CYS A 2 10.478 -2.421 2.651 1.00 0.00 S ATOM 0 H CYS A 2 9.730 -0.685 0.642 1.00 0.00 H new ATOM 0 HA CYS A 2 11.301 -2.946 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.771 -3.209 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.179 -4.253 1.117 1.00 0.00 H new ATOM 20 N ALA A 3 9.215 -1.764 -2.116 1.00 0.00 N ATOM 21 CA ALA A 3 8.307 -1.829 -3.245 1.00 0.00 C ATOM 22 C ALA A 3 8.846 -2.766 -4.317 1.00 0.00 C ATOM 23 O ALA A 3 9.757 -2.411 -5.063 1.00 0.00 O ATOM 24 CB ALA A 3 8.084 -0.440 -3.821 1.00 0.00 C ATOM 0 H ALA A 3 9.731 -0.887 -2.045 1.00 0.00 H new ATOM 0 HA ALA A 3 7.352 -2.222 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.401 -0.503 -4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.655 0.207 -3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.036 -0.027 -4.153 1.00 0.00 H new ATOM 30 N GLY A 4 8.282 -3.962 -4.380 1.00 0.00 N ATOM 31 CA GLY A 4 8.721 -4.934 -5.362 1.00 0.00 C ATOM 32 C GLY A 4 8.245 -4.591 -6.758 1.00 0.00 C ATOM 33 O GLY A 4 8.990 -4.721 -7.727 1.00 0.00 O ATOM 0 H GLY A 4 7.528 -4.278 -3.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.810 -4.990 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.350 -5.921 -5.085 1.00 0.00 H new ATOM 37 N LYS A 5 6.995 -4.151 -6.851 1.00 0.00 N ATOM 38 CA LYS A 5 6.383 -3.775 -8.126 1.00 0.00 C ATOM 39 C LYS A 5 5.293 -2.745 -7.872 1.00 0.00 C ATOM 40 O LYS A 5 5.353 -1.612 -8.341 1.00 0.00 O ATOM 41 CB LYS A 5 5.740 -4.998 -8.804 1.00 0.00 C ATOM 42 CG LYS A 5 6.693 -6.143 -9.112 1.00 0.00 C ATOM 43 CD LYS A 5 5.971 -7.482 -9.084 1.00 0.00 C ATOM 44 CE LYS A 5 5.407 -7.772 -7.699 1.00 0.00 C ATOM 45 NZ LYS A 5 4.669 -9.063 -7.642 1.00 0.00 N ATOM 0 H LYS A 5 6.376 -4.044 -6.048 1.00 0.00 H new ATOM 0 HA LYS A 5 7.160 -3.369 -8.774 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.943 -5.372 -8.161 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.274 -4.674 -9.734 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.144 -5.990 -10.092 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.505 -6.149 -8.385 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.163 -7.478 -9.816 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.659 -8.276 -9.373 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.222 -7.791 -6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.739 -6.962 -7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.453 -9.296 -6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.783 -8.980 -8.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.255 -9.816 -8.055 1.00 0.00 H new ATOM 59 N ALA A 6 4.300 -3.183 -7.109 1.00 0.00 N ATOM 60 CA ALA A 6 3.151 -2.378 -6.733 1.00 0.00 C ATOM 61 C ALA A 6 2.309 -3.203 -5.778 1.00 0.00 C ATOM 62 O ALA A 6 2.534 -4.408 -5.654 1.00 0.00 O ATOM 63 CB ALA A 6 2.333 -1.975 -7.955 1.00 0.00 C ATOM 0 H ALA A 6 4.273 -4.129 -6.727 1.00 0.00 H new ATOM 0 HA ALA A 6 3.483 -1.456 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.480 -1.374 -7.640 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.956 -1.393 -8.634 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.977 -2.870 -8.466 1.00 0.00 H new ATOM 69 N CYS A 7 1.357 -2.587 -5.101 1.00 0.00 N ATOM 70 CA CYS A 7 0.523 -3.324 -4.169 1.00 0.00 C ATOM 71 C CYS A 7 -0.861 -2.697 -4.068 1.00 0.00 C ATOM 72 O CYS A 7 -0.996 -1.524 -3.741 1.00 0.00 O ATOM 73 CB CYS A 7 1.189 -3.373 -2.795 1.00 0.00 C ATOM 74 SG CYS A 7 0.315 -4.411 -1.583 1.00 0.00 S ATOM 0 H CYS A 7 1.144 -1.592 -5.177 1.00 0.00 H new ATOM 0 HA CYS A 7 0.406 -4.342 -4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.207 -3.746 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.263 -2.359 -2.403 1.00 0.00 H new ATOM 79 N ASN A 8 -1.892 -3.483 -4.350 1.00 0.00 N ATOM 80 CA ASN A 8 -3.263 -2.988 -4.294 1.00 0.00 C ATOM 81 C ASN A 8 -3.829 -3.117 -2.884 1.00 0.00 C ATOM 82 O ASN A 8 -5.049 -3.114 -2.705 1.00 0.00 O ATOM 83 CB ASN A 8 -4.150 -3.776 -5.258 1.00 0.00 C ATOM 84 CG ASN A 8 -5.156 -2.902 -5.980 1.00 0.00 C ATOM 85 OD1 ASN A 8 -4.803 -2.152 -6.883 1.00 0.00 O ATOM 86 ND2 ASN A 8 -6.414 -2.980 -5.576 1.00 0.00 N ATOM 0 H ASN A 8 -1.806 -4.463 -4.619 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.250 -1.936 -4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.522 -4.281 -5.992 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.680 -4.551 -4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.129 -2.403 -6.020 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.669 -3.617 -4.821 1.00 0.00 H new ATOM 93 N LEU A 9 -2.931 -3.255 -1.901 1.00 0.00 N ATOM 94 CA LEU A 9 -3.293 -3.416 -0.485 1.00 0.00 C ATOM 95 C LEU A 9 -3.908 -4.795 -0.229 1.00 0.00 C ATOM 96 O LEU A 9 -3.541 -5.484 0.722 1.00 0.00 O ATOM 97 CB LEU A 9 -4.252 -2.307 -0.030 1.00 0.00 C ATOM 98 CG LEU A 9 -4.621 -2.326 1.456 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.388 -2.099 2.319 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.681 -1.277 1.752 1.00 0.00 C ATOM 0 H LEU A 9 -1.924 -3.258 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.378 -3.336 0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.801 -1.342 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.169 -2.380 -0.615 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.029 -3.308 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.672 -2.116 3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.659 -2.887 2.127 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.948 -1.131 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.933 -1.303 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.298 -0.290 1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.574 -1.485 1.162 1.00 0.00 H new ATOM 112 N LEU A 10 -4.834 -5.187 -1.091 1.00 0.00 N ATOM 113 CA LEU A 10 -5.515 -6.473 -0.996 1.00 0.00 C ATOM 114 C LEU A 10 -4.632 -7.605 -1.526 1.00 0.00 C ATOM 115 O LEU A 10 -5.071 -8.418 -2.340 1.00 0.00 O ATOM 116 CB LEU A 10 -6.817 -6.418 -1.797 1.00 0.00 C ATOM 117 CG LEU A 10 -7.745 -5.251 -1.451 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.951 -5.239 -2.375 1.00 0.00 C ATOM 119 CD2 LEU A 10 -8.187 -5.330 0.004 1.00 0.00 C ATOM 0 H LEU A 10 -5.137 -4.619 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.731 -6.673 0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.571 -6.364 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.359 -7.351 -1.643 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.194 -4.321 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.600 -4.403 -2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.617 -5.132 -3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.502 -6.173 -2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.846 -4.492 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.720 -6.266 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.312 -5.289 0.653 1.00 0.00 H new ATOM 131 N GLY A 11 -3.391 -7.645 -1.075 1.00 0.00 N ATOM 132 CA GLY A 11 -2.470 -8.668 -1.519 1.00 0.00 C ATOM 133 C GLY A 11 -1.076 -8.430 -0.988 1.00 0.00 C ATOM 134 O GLY A 11 -0.625 -7.291 -0.921 1.00 0.00 O ATOM 0 H GLY A 11 -3.002 -6.982 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.824 -9.645 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.446 -8.689 -2.609 1.00 0.00 H new ATOM 138 N LEU A 12 -0.392 -9.496 -0.612 1.00 0.00 N ATOM 139 CA LEU A 12 0.955 -9.381 -0.092 1.00 0.00 C ATOM 140 C LEU A 12 1.948 -9.724 -1.189 1.00 0.00 C ATOM 141 O LEU A 12 1.910 -10.816 -1.755 1.00 0.00 O ATOM 142 CB LEU A 12 1.133 -10.306 1.126 1.00 0.00 C ATOM 143 CG LEU A 12 2.357 -10.032 2.019 1.00 0.00 C ATOM 144 CD1 LEU A 12 3.639 -10.550 1.382 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.478 -8.545 2.323 1.00 0.00 C ATOM 0 H LEU A 12 -0.749 -10.450 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 12 1.136 -8.357 0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.237 -10.235 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.194 -11.334 0.769 1.00 0.00 H new ATOM 0 HG LEU A 12 2.209 -10.570 2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.483 -10.340 2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.559 -11.626 1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.794 -10.056 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.349 -8.373 2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.591 -7.991 1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.581 -8.205 2.841 1.00 0.00 H new ATOM 157 N THR A 13 2.831 -8.791 -1.485 1.00 0.00 N ATOM 158 CA THR A 13 3.834 -8.994 -2.509 1.00 0.00 C ATOM 159 C THR A 13 5.027 -8.073 -2.253 1.00 0.00 C ATOM 160 O THR A 13 5.725 -7.646 -3.178 1.00 0.00 O ATOM 161 CB THR A 13 3.248 -8.749 -3.925 1.00 0.00 C ATOM 162 OG1 THR A 13 4.263 -8.934 -4.927 1.00 0.00 O ATOM 163 CG2 THR A 13 2.661 -7.348 -4.043 1.00 0.00 C ATOM 0 H THR A 13 2.873 -7.880 -1.027 1.00 0.00 H new ATOM 0 HA THR A 13 4.168 -10.031 -2.466 1.00 0.00 H new ATOM 0 HB THR A 13 2.449 -9.473 -4.083 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.069 -8.438 -4.672 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.258 -7.206 -5.046 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.863 -7.225 -3.311 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.441 -6.610 -3.857 1.00 0.00 H new ATOM 171 N CYS A 14 5.257 -7.790 -0.980 1.00 0.00 N ATOM 172 CA CYS A 14 6.354 -6.934 -0.558 1.00 0.00 C ATOM 173 C CYS A 14 6.929 -7.464 0.749 1.00 0.00 C ATOM 174 O CYS A 14 6.461 -8.483 1.258 1.00 0.00 O ATOM 175 CB CYS A 14 5.866 -5.494 -0.380 1.00 0.00 C ATOM 176 SG CYS A 14 4.987 -4.815 -1.830 1.00 0.00 S ATOM 0 H CYS A 14 4.689 -8.147 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 14 7.131 -6.938 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.204 -5.451 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.722 -4.857 -0.158 1.00 0.00 H new ATOM 181 N ASP A 15 7.940 -6.790 1.284 1.00 0.00 N ATOM 182 CA ASP A 15 8.568 -7.225 2.529 1.00 0.00 C ATOM 183 C ASP A 15 7.680 -6.920 3.731 1.00 0.00 C ATOM 184 O ASP A 15 6.671 -6.214 3.624 1.00 0.00 O ATOM 185 CB ASP A 15 9.934 -6.565 2.719 1.00 0.00 C ATOM 186 CG ASP A 15 10.871 -7.399 3.577 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.430 -8.446 4.100 1.00 0.00 O ATOM 188 OD2 ASP A 15 12.044 -7.005 3.726 1.00 0.00 O ATOM 0 H ASP A 15 8.342 -5.944 0.879 1.00 0.00 H new ATOM 0 HA ASP A 15 8.706 -8.304 2.459 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.392 -6.398 1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.800 -5.586 3.180 1.00 0.00 H new ATOM 193 N ALA A 16 8.070 -7.462 4.868 1.00 0.00 N ATOM 194 CA ALA A 16 7.349 -7.284 6.116 1.00 0.00 C ATOM 195 C ALA A 16 7.593 -5.904 6.717 1.00 0.00 C ATOM 196 O ALA A 16 8.710 -5.394 6.693 1.00 0.00 O ATOM 197 CB ALA A 16 7.764 -8.364 7.096 1.00 0.00 C ATOM 0 H ALA A 16 8.903 -8.044 4.954 1.00 0.00 H new ATOM 0 HA ALA A 16 6.282 -7.364 5.908 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.224 -8.232 8.033 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.531 -9.343 6.678 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.836 -8.294 7.282 1.00 0.00 H new ATOM 203 N GLY A 17 6.542 -5.307 7.267 1.00 0.00 N ATOM 204 CA GLY A 17 6.669 -3.995 7.876 1.00 0.00 C ATOM 205 C GLY A 17 6.428 -2.870 6.892 1.00 0.00 C ATOM 206 O GLY A 17 5.985 -1.785 7.271 1.00 0.00 O ATOM 0 H GLY A 17 5.604 -5.707 7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.960 -3.911 8.699 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.667 -3.892 8.303 1.00 0.00 H new ATOM 210 N CYS A 18 6.718 -3.126 5.631 1.00 0.00 N ATOM 211 CA CYS A 18 6.540 -2.129 4.589 1.00 0.00 C ATOM 212 C CYS A 18 5.110 -2.188 4.065 1.00 0.00 C ATOM 213 O CYS A 18 4.816 -2.855 3.072 1.00 0.00 O ATOM 214 CB CYS A 18 7.541 -2.381 3.466 1.00 0.00 C ATOM 215 SG CYS A 18 9.148 -3.011 4.063 1.00 0.00 S ATOM 0 H CYS A 18 7.080 -4.021 5.300 1.00 0.00 H new ATOM 0 HA CYS A 18 6.718 -1.133 4.995 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.116 -3.097 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.703 -1.453 2.917 1.00 0.00 H new ATOM 220 N PHE A 19 4.223 -1.503 4.780 1.00 0.00 N ATOM 221 CA PHE A 19 2.802 -1.472 4.453 1.00 0.00 C ATOM 222 C PHE A 19 2.543 -0.953 3.045 1.00 0.00 C ATOM 223 O PHE A 19 3.225 -0.048 2.558 1.00 0.00 O ATOM 224 CB PHE A 19 2.028 -0.625 5.478 1.00 0.00 C ATOM 225 CG PHE A 19 2.435 0.831 5.547 1.00 0.00 C ATOM 226 CD1 PHE A 19 1.907 1.771 4.665 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.344 1.258 6.502 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.280 3.099 4.740 1.00 0.00 C ATOM 229 CE2 PHE A 19 3.720 2.587 6.578 1.00 0.00 C ATOM 230 CZ PHE A 19 3.188 3.507 5.696 1.00 0.00 C ATOM 0 H PHE A 19 4.470 -0.953 5.603 1.00 0.00 H new ATOM 0 HA PHE A 19 2.446 -2.501 4.493 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.965 -0.678 5.241 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.157 -1.069 6.465 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.197 1.458 3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.764 0.544 7.195 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.861 3.818 4.051 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.430 2.905 7.327 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.482 4.545 5.754 1.00 0.00 H new ATOM 240 N CYS A 20 1.533 -1.525 2.408 1.00 0.00 N ATOM 241 CA CYS A 20 1.140 -1.118 1.073 1.00 0.00 C ATOM 242 C CYS A 20 0.403 0.206 1.155 1.00 0.00 C ATOM 243 O CYS A 20 -0.810 0.238 1.351 1.00 0.00 O ATOM 244 CB CYS A 20 0.243 -2.177 0.438 1.00 0.00 C ATOM 245 SG CYS A 20 1.055 -3.788 0.197 1.00 0.00 S ATOM 0 H CYS A 20 0.968 -2.278 2.800 1.00 0.00 H new ATOM 0 HA CYS A 20 2.030 -1.005 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.638 -2.316 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.107 -1.810 -0.527 1.00 0.00 H new ATOM 250 N ARG A 21 1.144 1.293 1.038 1.00 0.00 N ATOM 251 CA ARG A 21 0.560 2.616 1.126 1.00 0.00 C ATOM 252 C ARG A 21 -0.311 2.914 -0.086 1.00 0.00 C ATOM 253 O ARG A 21 0.163 2.890 -1.224 1.00 0.00 O ATOM 254 CB ARG A 21 1.653 3.677 1.241 1.00 0.00 C ATOM 255 CG ARG A 21 1.099 5.071 1.457 1.00 0.00 C ATOM 256 CD ARG A 21 2.137 6.150 1.179 1.00 0.00 C ATOM 257 NE ARG A 21 1.510 7.441 0.870 1.00 0.00 N ATOM 258 CZ ARG A 21 0.885 7.713 -0.284 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.953 6.859 -1.299 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.224 8.856 -0.437 1.00 0.00 N ATOM 0 H ARG A 21 2.152 1.284 0.882 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.064 2.642 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.315 3.422 2.069 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.258 3.668 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.237 5.222 0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.745 5.165 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.788 6.260 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.767 5.842 0.344 1.00 0.00 H new ATOM 0 HE ARG A 21 1.553 8.176 1.576 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.482 5.992 -1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.476 7.070 -2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.190 9.532 0.326 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.250 9.057 -1.318 1.00 0.00 H new ATOM 274 N PRO A 22 -1.592 3.222 0.152 1.00 0.00 N ATOM 275 CA PRO A 22 -2.538 3.558 -0.911 1.00 0.00 C ATOM 276 C PRO A 22 -2.169 4.874 -1.573 1.00 0.00 C ATOM 277 O PRO A 22 -1.476 5.695 -0.972 1.00 0.00 O ATOM 278 CB PRO A 22 -3.876 3.683 -0.188 1.00 0.00 C ATOM 279 CG PRO A 22 -3.525 3.975 1.230 1.00 0.00 C ATOM 280 CD PRO A 22 -2.211 3.290 1.486 1.00 0.00 C ATOM 0 HA PRO A 22 -2.552 2.812 -1.705 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.483 4.481 -0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.456 2.763 -0.269 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.443 5.049 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.296 3.604 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.594 3.854 2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.353 2.297 1.914 1.00 0.00 H new ATOM 288 N ASP A 23 -2.620 5.063 -2.805 1.00 0.00 N ATOM 289 CA ASP A 23 -2.323 6.279 -3.560 1.00 0.00 C ATOM 290 C ASP A 23 -2.695 7.524 -2.760 1.00 0.00 C ATOM 291 O ASP A 23 -1.840 8.373 -2.477 1.00 0.00 O ATOM 292 CB ASP A 23 -3.072 6.265 -4.897 1.00 0.00 C ATOM 293 CG ASP A 23 -2.777 7.484 -5.754 1.00 0.00 C ATOM 294 OD1 ASP A 23 -3.243 8.590 -5.405 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.076 7.331 -6.774 1.00 0.00 O ATOM 0 H ASP A 23 -3.196 4.388 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.251 6.308 -3.753 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.802 5.365 -5.449 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.144 6.212 -4.706 1.00 0.00 H new ATOM 300 N GLY A 24 -3.959 7.615 -2.371 1.00 0.00 N ATOM 301 CA GLY A 24 -4.405 8.747 -1.600 1.00 0.00 C ATOM 302 C GLY A 24 -5.697 8.478 -0.859 1.00 0.00 C ATOM 303 O GLY A 24 -5.898 7.392 -0.315 1.00 0.00 O ATOM 0 H GLY A 24 -4.680 6.923 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.631 9.021 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.542 9.601 -2.263 1.00 0.00 H new ATOM 307 N VAL A 25 -6.568 9.473 -0.832 1.00 0.00 N ATOM 308 CA VAL A 25 -7.844 9.360 -0.146 1.00 0.00 C ATOM 309 C VAL A 25 -8.874 8.608 -0.981 1.00 0.00 C ATOM 310 O VAL A 25 -9.037 8.864 -2.172 1.00 0.00 O ATOM 311 CB VAL A 25 -8.405 10.744 0.250 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.541 11.379 1.329 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.504 11.663 -0.961 1.00 0.00 C ATOM 0 H VAL A 25 -6.412 10.375 -1.281 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.653 8.789 0.762 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.410 10.599 0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.950 12.353 1.596 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.528 10.737 2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.525 11.503 0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.902 12.630 -0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.514 11.800 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.167 11.218 -1.702 1.00 0.00 H new ATOM 323 N GLY A 26 -9.564 7.683 -0.329 1.00 0.00 N ATOM 324 CA GLY A 26 -10.586 6.890 -0.990 1.00 0.00 C ATOM 325 C GLY A 26 -10.019 5.953 -2.038 1.00 0.00 C ATOM 326 O GLY A 26 -10.689 5.624 -3.013 1.00 0.00 O ATOM 0 H GLY A 26 -9.433 7.464 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.126 6.308 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.309 7.557 -1.459 1.00 0.00 H new ATOM 330 N ILE A 27 -8.785 5.515 -1.831 1.00 0.00 N ATOM 331 CA ILE A 27 -8.135 4.608 -2.761 1.00 0.00 C ATOM 332 C ILE A 27 -7.446 3.489 -1.996 1.00 0.00 C ATOM 333 O ILE A 27 -6.802 3.733 -0.980 1.00 0.00 O ATOM 334 CB ILE A 27 -7.082 5.327 -3.635 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.639 6.642 -4.189 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.630 4.420 -4.773 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.643 7.431 -5.011 1.00 0.00 C ATOM 0 H ILE A 27 -8.215 5.774 -1.026 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.911 4.209 -3.414 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.220 5.560 -3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.512 6.425 -4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.980 7.260 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.889 4.940 -5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.190 3.512 -4.361 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.488 4.159 -5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.111 8.348 -5.368 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.779 7.681 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.320 6.833 -5.863 1.00 0.00 H new ATOM 349 N VAL A 28 -7.587 2.273 -2.487 1.00 0.00 N ATOM 350 CA VAL A 28 -6.970 1.113 -1.854 1.00 0.00 C ATOM 351 C VAL A 28 -5.687 0.729 -2.584 1.00 0.00 C ATOM 352 O VAL A 28 -4.753 0.196 -1.991 1.00 0.00 O ATOM 353 CB VAL A 28 -7.926 -0.100 -1.810 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.110 0.189 -0.901 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.403 -0.471 -3.207 1.00 0.00 C ATOM 0 H VAL A 28 -8.125 2.057 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.737 1.394 -0.827 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.376 -0.950 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.773 -0.676 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.752 0.395 0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.654 1.055 -1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.074 -1.328 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.932 0.374 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.545 -0.726 -3.829 1.00 0.00 H new ATOM 365 N ALA A 29 -5.658 1.012 -3.879 1.00 0.00 N ATOM 366 CA ALA A 29 -4.504 0.711 -4.710 1.00 0.00 C ATOM 367 C ALA A 29 -3.349 1.644 -4.386 1.00 0.00 C ATOM 368 O ALA A 29 -3.553 2.834 -4.146 1.00 0.00 O ATOM 369 CB ALA A 29 -4.878 0.824 -6.178 1.00 0.00 C ATOM 0 H ALA A 29 -6.429 1.454 -4.379 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.185 -0.310 -4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.008 0.597 -6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.677 0.119 -6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.218 1.838 -6.390 1.00 0.00 H new ATOM 375 N GLY A 30 -2.140 1.103 -4.377 1.00 0.00 N ATOM 376 CA GLY A 30 -0.976 1.909 -4.082 1.00 0.00 C ATOM 377 C GLY A 30 0.317 1.141 -4.251 1.00 0.00 C ATOM 378 O GLY A 30 0.463 0.346 -5.185 1.00 0.00 O ATOM 0 H GLY A 30 -1.945 0.120 -4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.966 2.780 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.044 2.280 -3.059 1.00 0.00 H new ATOM 382 N VAL A 31 1.257 1.373 -3.352 1.00 0.00 N ATOM 383 CA VAL A 31 2.541 0.699 -3.402 1.00 0.00 C ATOM 384 C VAL A 31 3.141 0.584 -2.003 1.00 0.00 C ATOM 385 O VAL A 31 3.004 1.495 -1.184 1.00 0.00 O ATOM 386 CB VAL A 31 3.519 1.433 -4.353 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.862 2.823 -3.832 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.779 0.611 -4.577 1.00 0.00 C ATOM 0 H VAL A 31 1.154 2.026 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 31 2.379 -0.305 -3.794 1.00 0.00 H new ATOM 0 HB VAL A 31 3.018 1.554 -5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.550 3.311 -4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.951 3.415 -3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.331 2.739 -2.852 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.449 1.148 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.279 0.443 -3.623 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.513 -0.348 -5.021 1.00 0.00 H new ATOM 398 N CYS A 32 3.797 -0.534 -1.732 1.00 0.00 N ATOM 399 CA CYS A 32 4.421 -0.757 -0.434 1.00 0.00 C ATOM 400 C CYS A 32 5.570 0.223 -0.215 1.00 0.00 C ATOM 401 O CYS A 32 6.324 0.525 -1.142 1.00 0.00 O ATOM 402 CB CYS A 32 4.915 -2.197 -0.328 1.00 0.00 C ATOM 403 SG CYS A 32 5.572 -2.876 -1.884 1.00 0.00 S ATOM 0 H CYS A 32 3.912 -1.302 -2.393 1.00 0.00 H new ATOM 0 HA CYS A 32 3.677 -0.587 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.692 -2.248 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.093 -2.827 0.012 1.00 0.00 H new ATOM 408 N VAL A 33 5.679 0.731 1.005 1.00 0.00 N ATOM 409 CA VAL A 33 6.721 1.693 1.346 1.00 0.00 C ATOM 410 C VAL A 33 8.087 1.028 1.486 1.00 0.00 C ATOM 411 O VAL A 33 9.047 1.726 1.867 1.00 0.00 O ATOM 412 CB VAL A 33 6.389 2.448 2.650 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.127 3.276 2.477 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.241 1.480 3.816 1.00 0.00 C ATOM 415 OXT VAL A 33 8.204 -0.185 1.213 1.00 0.00 O ATOM 0 H VAL A 33 5.057 0.493 1.778 1.00 0.00 H new ATOM 0 HA VAL A 33 6.761 2.404 0.521 1.00 0.00 H new ATOM 0 HB VAL A 33 7.216 3.121 2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.907 3.802 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.274 4.000 1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.293 2.620 2.225 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.007 2.037 4.724 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.436 0.776 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.174 0.933 3.956 1.00 0.00 H new TER 425 VAL A 33