USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 8 ASN : amide:sc= -0.87 K(o=0.049,f=-0.56) USER MOD Set 1.2: A 12 SER OG : rot 76:sc= 0.919 USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.103) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 1.11 (180deg=0.824) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0259 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.076 -3.574 0.774 1.00 0.00 N ATOM 2 CA GLY A 1 10.526 -2.796 -0.321 1.00 0.00 C ATOM 3 C GLY A 1 9.024 -2.649 -0.212 1.00 0.00 C ATOM 4 O GLY A 1 8.307 -2.732 -1.208 1.00 0.00 O ATOM 0 H1 GLY A 1 12.073 -3.795 0.576 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.011 -3.027 1.656 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.539 -4.459 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.987 -1.808 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.776 -3.275 -1.268 1.00 0.00 H new ATOM 8 N CYS A 2 8.549 -2.442 1.005 1.00 0.00 N ATOM 9 CA CYS A 2 7.127 -2.288 1.251 1.00 0.00 C ATOM 10 C CYS A 2 6.673 -0.869 0.918 1.00 0.00 C ATOM 11 O CYS A 2 5.626 -0.669 0.307 1.00 0.00 O ATOM 12 CB CYS A 2 6.802 -2.619 2.706 1.00 0.00 C ATOM 13 SG CYS A 2 7.602 -1.520 3.918 1.00 0.00 S ATOM 0 H CYS A 2 9.131 -2.377 1.840 1.00 0.00 H new ATOM 0 HA CYS A 2 6.590 -2.982 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.722 -2.570 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.104 -3.646 2.909 1.00 0.00 H new ATOM 18 N ALA A 3 7.470 0.111 1.328 1.00 0.00 N ATOM 19 CA ALA A 3 7.158 1.511 1.086 1.00 0.00 C ATOM 20 C ALA A 3 7.113 1.809 -0.406 1.00 0.00 C ATOM 21 O ALA A 3 7.988 1.384 -1.159 1.00 0.00 O ATOM 22 CB ALA A 3 8.176 2.407 1.776 1.00 0.00 C ATOM 0 H ALA A 3 8.343 -0.042 1.833 1.00 0.00 H new ATOM 0 HA ALA A 3 6.172 1.716 1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.929 3.452 1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.157 2.219 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.172 2.193 1.388 1.00 0.00 H new ATOM 28 N GLY A 4 6.087 2.534 -0.827 1.00 0.00 N ATOM 29 CA GLY A 4 5.948 2.870 -2.229 1.00 0.00 C ATOM 30 C GLY A 4 4.907 2.019 -2.924 1.00 0.00 C ATOM 31 O GLY A 4 4.415 2.382 -3.992 1.00 0.00 O ATOM 0 H GLY A 4 5.349 2.895 -0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.676 3.921 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.909 2.744 -2.728 1.00 0.00 H new ATOM 35 N LYS A 5 4.575 0.881 -2.320 1.00 0.00 N ATOM 36 CA LYS A 5 3.588 -0.029 -2.890 1.00 0.00 C ATOM 37 C LYS A 5 2.239 0.641 -3.052 1.00 0.00 C ATOM 38 O LYS A 5 1.776 1.357 -2.172 1.00 0.00 O ATOM 39 CB LYS A 5 3.430 -1.275 -2.032 1.00 0.00 C ATOM 40 CG LYS A 5 4.425 -2.359 -2.376 1.00 0.00 C ATOM 41 CD LYS A 5 4.470 -3.444 -1.308 1.00 0.00 C ATOM 42 CE LYS A 5 5.544 -4.483 -1.591 1.00 0.00 C ATOM 43 NZ LYS A 5 5.565 -5.560 -0.559 1.00 0.00 N ATOM 0 H LYS A 5 4.976 0.568 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 5 3.957 -0.316 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.545 -1.004 -0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.420 -1.666 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.161 -2.804 -3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.416 -1.920 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.656 -2.987 -0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.498 -3.935 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.372 -4.925 -2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.519 -3.996 -1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.428 -6.130 -0.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.551 -5.133 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.731 -6.170 -0.676 1.00 0.00 H new ATOM 57 N SER A 6 1.622 0.391 -4.183 1.00 0.00 N ATOM 58 CA SER A 6 0.321 0.953 -4.492 1.00 0.00 C ATOM 59 C SER A 6 -0.785 0.161 -3.806 1.00 0.00 C ATOM 60 O SER A 6 -0.744 -1.069 -3.780 1.00 0.00 O ATOM 61 CB SER A 6 0.123 0.948 -6.000 1.00 0.00 C ATOM 62 OG SER A 6 0.382 -0.339 -6.536 1.00 0.00 O ATOM 0 H SER A 6 2.004 -0.206 -4.916 1.00 0.00 H new ATOM 0 HA SER A 6 0.275 1.978 -4.123 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.897 1.248 -6.239 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.786 1.680 -6.461 1.00 0.00 H new ATOM 0 HG SER A 6 0.248 -0.322 -7.507 1.00 0.00 H new ATOM 68 N CYS A 7 -1.763 0.863 -3.250 1.00 0.00 N ATOM 69 CA CYS A 7 -2.865 0.219 -2.560 1.00 0.00 C ATOM 70 C CYS A 7 -4.032 1.189 -2.383 1.00 0.00 C ATOM 71 O CYS A 7 -4.120 2.203 -3.082 1.00 0.00 O ATOM 72 CB CYS A 7 -2.381 -0.275 -1.200 1.00 0.00 C ATOM 73 SG CYS A 7 -1.808 1.053 -0.092 1.00 0.00 S ATOM 0 H CYS A 7 -1.813 1.882 -3.265 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.215 -0.625 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.191 -0.817 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.568 -0.985 -1.351 1.00 0.00 H new ATOM 78 N ASN A 8 -4.918 0.883 -1.441 1.00 0.00 N ATOM 79 CA ASN A 8 -6.072 1.726 -1.159 1.00 0.00 C ATOM 80 C ASN A 8 -6.580 1.528 0.262 1.00 0.00 C ATOM 81 O ASN A 8 -6.342 0.493 0.890 1.00 0.00 O ATOM 82 CB ASN A 8 -7.222 1.512 -2.156 1.00 0.00 C ATOM 83 CG ASN A 8 -7.438 0.075 -2.598 1.00 0.00 C ATOM 84 OD1 ASN A 8 -8.059 -0.168 -3.627 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.984 -0.877 -1.806 1.00 0.00 N ATOM 0 H ASN A 8 -4.857 0.050 -0.856 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.721 2.752 -1.270 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.144 1.879 -1.706 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.034 2.122 -3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.145 -1.856 -2.041 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.471 -0.634 -0.958 1.00 0.00 H new ATOM 92 N ILE A 9 -7.270 2.555 0.744 1.00 0.00 N ATOM 93 CA ILE A 9 -7.842 2.613 2.090 1.00 0.00 C ATOM 94 C ILE A 9 -8.779 1.442 2.401 1.00 0.00 C ATOM 95 O ILE A 9 -9.103 1.191 3.560 1.00 0.00 O ATOM 96 CB ILE A 9 -8.612 3.941 2.266 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.832 4.251 3.752 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.944 3.898 1.524 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.522 5.574 4.004 1.00 0.00 C ATOM 0 H ILE A 9 -7.454 3.396 0.196 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.008 2.549 2.789 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.008 4.740 1.837 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.425 3.452 4.196 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.868 4.252 4.260 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.468 4.844 1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.763 3.735 0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.553 3.084 1.917 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.642 5.723 5.077 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.920 6.383 3.591 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.502 5.570 3.526 1.00 0.00 H new ATOM 111 N LEU A 10 -9.217 0.743 1.362 1.00 0.00 N ATOM 112 CA LEU A 10 -10.126 -0.390 1.508 1.00 0.00 C ATOM 113 C LEU A 10 -9.557 -1.469 2.433 1.00 0.00 C ATOM 114 O LEU A 10 -10.302 -2.280 2.977 1.00 0.00 O ATOM 115 CB LEU A 10 -10.431 -0.972 0.131 1.00 0.00 C ATOM 116 CG LEU A 10 -11.010 0.034 -0.866 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.097 -0.582 -2.252 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.382 0.508 -0.408 1.00 0.00 C ATOM 0 H LEU A 10 -8.954 0.943 0.397 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.046 -0.031 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.514 -1.390 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.134 -1.797 0.246 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.344 0.896 -0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.511 0.147 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.101 -0.875 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.742 -1.460 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.779 1.223 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.056 -0.346 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.295 0.986 0.567 1.00 0.00 H new ATOM 130 N GLY A 11 -8.238 -1.469 2.612 1.00 0.00 N ATOM 131 CA GLY A 11 -7.607 -2.449 3.483 1.00 0.00 C ATOM 132 C GLY A 11 -7.390 -3.780 2.794 1.00 0.00 C ATOM 133 O GLY A 11 -6.757 -4.678 3.344 1.00 0.00 O ATOM 0 H GLY A 11 -7.596 -0.810 2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.648 -2.061 3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.227 -2.598 4.367 1.00 0.00 H new ATOM 137 N SER A 12 -7.913 -3.893 1.584 1.00 0.00 N ATOM 138 CA SER A 12 -7.787 -5.097 0.787 1.00 0.00 C ATOM 139 C SER A 12 -6.365 -5.247 0.283 1.00 0.00 C ATOM 140 O SER A 12 -5.916 -6.344 -0.047 1.00 0.00 O ATOM 141 CB SER A 12 -8.750 -5.019 -0.397 1.00 0.00 C ATOM 142 OG SER A 12 -8.639 -3.760 -1.047 1.00 0.00 O ATOM 0 H SER A 12 -8.439 -3.148 1.127 1.00 0.00 H new ATOM 0 HA SER A 12 -8.031 -5.962 1.403 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.533 -5.820 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.773 -5.168 -0.052 1.00 0.00 H new ATOM 0 HG SER A 12 -7.820 -3.740 -1.584 1.00 0.00 H new ATOM 148 N ASP A 13 -5.675 -4.117 0.202 1.00 0.00 N ATOM 149 CA ASP A 13 -4.312 -4.079 -0.298 1.00 0.00 C ATOM 150 C ASP A 13 -3.323 -3.568 0.756 1.00 0.00 C ATOM 151 O ASP A 13 -2.697 -2.531 0.569 1.00 0.00 O ATOM 152 CB ASP A 13 -4.276 -3.184 -1.539 1.00 0.00 C ATOM 153 CG ASP A 13 -5.178 -3.709 -2.639 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.727 -4.559 -3.429 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.362 -3.294 -2.679 1.00 0.00 O ATOM 0 H ASP A 13 -6.044 -3.207 0.480 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.005 -5.094 -0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.584 -2.174 -1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.253 -3.117 -1.909 1.00 0.00 H new ATOM 160 N PRO A 14 -3.159 -4.285 1.885 1.00 0.00 N ATOM 161 CA PRO A 14 -2.218 -3.887 2.938 1.00 0.00 C ATOM 162 C PRO A 14 -0.767 -4.141 2.503 1.00 0.00 C ATOM 163 O PRO A 14 -0.437 -3.975 1.332 1.00 0.00 O ATOM 164 CB PRO A 14 -2.624 -4.780 4.113 1.00 0.00 C ATOM 165 CG PRO A 14 -3.173 -6.000 3.472 1.00 0.00 C ATOM 166 CD PRO A 14 -3.860 -5.536 2.220 1.00 0.00 C ATOM 0 HA PRO A 14 -2.258 -2.825 3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.770 -5.014 4.749 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.367 -4.293 4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.379 -6.710 3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.873 -6.508 4.136 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.774 -6.271 1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.924 -5.368 2.385 1.00 0.00 H new ATOM 174 N CYS A 15 0.105 -4.548 3.417 1.00 0.00 N ATOM 175 CA CYS A 15 1.486 -4.801 3.039 1.00 0.00 C ATOM 176 C CYS A 15 2.181 -5.788 3.955 1.00 0.00 C ATOM 177 O CYS A 15 1.558 -6.430 4.804 1.00 0.00 O ATOM 178 CB CYS A 15 2.277 -3.496 2.997 1.00 0.00 C ATOM 179 SG CYS A 15 2.635 -2.943 1.303 1.00 0.00 S ATOM 0 H CYS A 15 -0.113 -4.706 4.401 1.00 0.00 H new ATOM 0 HA CYS A 15 1.454 -5.249 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.716 -2.719 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.215 -3.627 3.537 1.00 0.00 H new ATOM 184 N ASP A 16 3.488 -5.891 3.743 1.00 0.00 N ATOM 185 CA ASP A 16 4.363 -6.775 4.490 1.00 0.00 C ATOM 186 C ASP A 16 4.285 -6.449 5.975 1.00 0.00 C ATOM 187 O ASP A 16 4.058 -5.296 6.345 1.00 0.00 O ATOM 188 CB ASP A 16 5.809 -6.615 3.988 1.00 0.00 C ATOM 189 CG ASP A 16 5.891 -6.337 2.490 1.00 0.00 C ATOM 190 OD1 ASP A 16 5.397 -5.271 2.042 1.00 0.00 O ATOM 191 OD2 ASP A 16 6.443 -7.170 1.745 1.00 0.00 O ATOM 0 H ASP A 16 3.976 -5.348 3.030 1.00 0.00 H new ATOM 0 HA ASP A 16 4.046 -7.807 4.340 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.288 -5.800 4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.369 -7.522 4.215 1.00 0.00 H new ATOM 196 N ALA A 17 4.456 -7.467 6.815 1.00 0.00 N ATOM 197 CA ALA A 17 4.389 -7.294 8.265 1.00 0.00 C ATOM 198 C ALA A 17 5.265 -6.135 8.726 1.00 0.00 C ATOM 199 O ALA A 17 6.479 -6.142 8.534 1.00 0.00 O ATOM 200 CB ALA A 17 4.796 -8.579 8.968 1.00 0.00 C ATOM 0 H ALA A 17 4.643 -8.424 6.516 1.00 0.00 H new ATOM 0 HA ALA A 17 3.358 -7.058 8.529 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.742 -8.436 10.047 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.122 -9.384 8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.817 -8.840 8.687 1.00 0.00 H new ATOM 206 N GLY A 18 4.628 -5.133 9.318 1.00 0.00 N ATOM 207 CA GLY A 18 5.345 -3.965 9.783 1.00 0.00 C ATOM 208 C GLY A 18 4.959 -2.727 9.000 1.00 0.00 C ATOM 209 O GLY A 18 4.885 -1.630 9.553 1.00 0.00 O ATOM 0 H GLY A 18 3.622 -5.110 9.484 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.137 -3.807 10.841 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.418 -4.135 9.691 1.00 0.00 H new ATOM 213 N CYS A 19 4.704 -2.908 7.713 1.00 0.00 N ATOM 214 CA CYS A 19 4.316 -1.812 6.849 1.00 0.00 C ATOM 215 C CYS A 19 2.807 -1.833 6.637 1.00 0.00 C ATOM 216 O CYS A 19 2.190 -2.898 6.631 1.00 0.00 O ATOM 217 CB CYS A 19 5.052 -1.923 5.515 1.00 0.00 C ATOM 218 SG CYS A 19 6.852 -2.157 5.691 1.00 0.00 S ATOM 0 H CYS A 19 4.760 -3.812 7.244 1.00 0.00 H new ATOM 0 HA CYS A 19 4.586 -0.865 7.316 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.639 -2.759 4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.867 -1.021 4.931 1.00 0.00 H new ATOM 223 N PHE A 20 2.208 -0.667 6.474 1.00 0.00 N ATOM 224 CA PHE A 20 0.770 -0.592 6.280 1.00 0.00 C ATOM 225 C PHE A 20 0.409 0.315 5.118 1.00 0.00 C ATOM 226 O PHE A 20 1.176 1.205 4.746 1.00 0.00 O ATOM 227 CB PHE A 20 0.066 -0.130 7.566 1.00 0.00 C ATOM 228 CG PHE A 20 0.600 1.150 8.155 1.00 0.00 C ATOM 229 CD1 PHE A 20 0.311 2.377 7.576 1.00 0.00 C ATOM 230 CD2 PHE A 20 1.389 1.123 9.294 1.00 0.00 C ATOM 231 CE1 PHE A 20 0.798 3.550 8.122 1.00 0.00 C ATOM 232 CE2 PHE A 20 1.881 2.293 9.843 1.00 0.00 C ATOM 233 CZ PHE A 20 1.584 3.507 9.257 1.00 0.00 C ATOM 0 H PHE A 20 2.688 0.233 6.472 1.00 0.00 H new ATOM 0 HA PHE A 20 0.422 -1.596 6.038 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.996 -0.001 7.356 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.150 -0.920 8.313 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.302 2.416 6.688 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.623 0.176 9.759 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.564 4.499 7.662 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.497 2.257 10.729 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.966 4.422 9.685 1.00 0.00 H new ATOM 243 N CYS A 21 -0.763 0.075 4.554 1.00 0.00 N ATOM 244 CA CYS A 21 -1.257 0.860 3.441 1.00 0.00 C ATOM 245 C CYS A 21 -1.765 2.209 3.942 1.00 0.00 C ATOM 246 O CYS A 21 -2.687 2.268 4.755 1.00 0.00 O ATOM 247 CB CYS A 21 -2.377 0.101 2.724 1.00 0.00 C ATOM 248 SG CYS A 21 -3.182 1.055 1.398 1.00 0.00 S ATOM 0 H CYS A 21 -1.395 -0.667 4.855 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.444 1.032 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.968 -0.817 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.130 -0.193 3.455 1.00 0.00 H new ATOM 253 N LEU A 22 -1.155 3.284 3.468 1.00 0.00 N ATOM 254 CA LEU A 22 -1.543 4.623 3.876 1.00 0.00 C ATOM 255 C LEU A 22 -2.242 5.347 2.729 1.00 0.00 C ATOM 256 O LEU A 22 -1.693 5.461 1.633 1.00 0.00 O ATOM 257 CB LEU A 22 -0.305 5.407 4.316 1.00 0.00 C ATOM 258 CG LEU A 22 -0.586 6.748 4.991 1.00 0.00 C ATOM 259 CD1 LEU A 22 -1.278 6.535 6.328 1.00 0.00 C ATOM 260 CD2 LEU A 22 0.706 7.529 5.172 1.00 0.00 C ATOM 0 H LEU A 22 -0.387 3.254 2.798 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.237 4.550 4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.272 4.787 5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.322 5.583 3.442 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.251 7.328 4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.471 7.500 6.796 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.222 6.013 6.170 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.638 5.938 6.978 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.490 8.482 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.394 6.955 5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.161 7.710 4.198 1.00 0.00 H new ATOM 272 N PRO A 23 -3.466 5.843 2.964 1.00 0.00 N ATOM 273 CA PRO A 23 -4.243 6.558 1.945 1.00 0.00 C ATOM 274 C PRO A 23 -3.561 7.843 1.486 1.00 0.00 C ATOM 275 O PRO A 23 -3.118 8.652 2.301 1.00 0.00 O ATOM 276 CB PRO A 23 -5.566 6.882 2.651 1.00 0.00 C ATOM 277 CG PRO A 23 -5.618 5.970 3.829 1.00 0.00 C ATOM 278 CD PRO A 23 -4.192 5.744 4.237 1.00 0.00 C ATOM 0 HA PRO A 23 -4.364 5.959 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.601 7.927 2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.416 6.717 1.989 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.191 6.415 4.642 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.105 5.029 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.854 6.492 4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.055 4.769 4.705 1.00 0.00 H new ATOM 286 N VAL A 24 -3.484 8.023 0.174 1.00 0.00 N ATOM 287 CA VAL A 24 -2.865 9.205 -0.407 1.00 0.00 C ATOM 288 C VAL A 24 -3.938 10.150 -0.945 1.00 0.00 C ATOM 289 O VAL A 24 -3.709 11.345 -1.120 1.00 0.00 O ATOM 290 CB VAL A 24 -1.874 8.827 -1.539 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.601 8.417 -2.812 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.903 9.968 -1.810 1.00 0.00 C ATOM 0 H VAL A 24 -3.846 7.360 -0.511 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.302 9.708 0.379 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.303 7.963 -1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.872 8.160 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.233 7.553 -2.608 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.219 9.244 -3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.217 9.681 -2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.459 10.855 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.336 10.186 -0.905 1.00 0.00 H new ATOM 302 N GLY A 25 -5.115 9.595 -1.209 1.00 0.00 N ATOM 303 CA GLY A 25 -6.209 10.387 -1.725 1.00 0.00 C ATOM 304 C GLY A 25 -7.530 10.047 -1.068 1.00 0.00 C ATOM 305 O GLY A 25 -7.603 9.904 0.149 1.00 0.00 O ATOM 0 H GLY A 25 -5.329 8.607 -1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.992 11.444 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.291 10.231 -2.801 1.00 0.00 H new ATOM 309 N ILE A 26 -8.575 9.916 -1.877 1.00 0.00 N ATOM 310 CA ILE A 26 -9.903 9.593 -1.366 1.00 0.00 C ATOM 311 C ILE A 26 -10.008 8.117 -1.024 1.00 0.00 C ATOM 312 O ILE A 26 -10.666 7.728 -0.065 1.00 0.00 O ATOM 313 CB ILE A 26 -11.010 9.967 -2.374 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.701 9.396 -3.763 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.167 11.478 -2.435 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.799 9.634 -4.779 1.00 0.00 C ATOM 0 H ILE A 26 -8.529 10.028 -2.890 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.047 10.184 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.950 9.530 -2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.776 9.840 -4.131 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.527 8.324 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.950 11.734 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.437 11.856 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.226 11.929 -2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.508 9.202 -5.737 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.721 9.166 -4.435 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.959 10.706 -4.898 1.00 0.00 H new ATOM 328 N VAL A 27 -9.345 7.304 -1.823 1.00 0.00 N ATOM 329 CA VAL A 27 -9.345 5.870 -1.619 1.00 0.00 C ATOM 330 C VAL A 27 -7.971 5.298 -1.926 1.00 0.00 C ATOM 331 O VAL A 27 -7.497 4.401 -1.237 1.00 0.00 O ATOM 332 CB VAL A 27 -10.424 5.165 -2.485 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.257 5.493 -3.962 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.398 3.658 -2.264 1.00 0.00 C ATOM 0 H VAL A 27 -8.796 7.616 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.588 5.685 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.396 5.543 -2.168 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.029 4.983 -4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.347 6.569 -4.108 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.275 5.162 -4.299 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.163 3.186 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.418 3.267 -2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.595 3.441 -1.214 1.00 0.00 H new ATOM 344 N ALA A 28 -7.327 5.835 -2.957 1.00 0.00 N ATOM 345 CA ALA A 28 -6.001 5.380 -3.354 1.00 0.00 C ATOM 346 C ALA A 28 -4.972 5.700 -2.282 1.00 0.00 C ATOM 347 O ALA A 28 -5.103 6.692 -1.563 1.00 0.00 O ATOM 348 CB ALA A 28 -5.596 6.014 -4.675 1.00 0.00 C ATOM 0 H ALA A 28 -7.704 6.587 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.039 4.298 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.603 5.664 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.313 5.735 -5.447 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.581 7.099 -4.569 1.00 0.00 H new ATOM 354 N GLY A 29 -3.955 4.861 -2.180 1.00 0.00 N ATOM 355 CA GLY A 29 -2.918 5.068 -1.199 1.00 0.00 C ATOM 356 C GLY A 29 -1.656 4.311 -1.542 1.00 0.00 C ATOM 357 O GLY A 29 -1.577 3.667 -2.591 1.00 0.00 O ATOM 0 H GLY A 29 -3.831 4.035 -2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.694 6.132 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.277 4.751 -0.220 1.00 0.00 H new ATOM 361 N VAL A 30 -0.677 4.380 -0.654 1.00 0.00 N ATOM 362 CA VAL A 30 0.590 3.694 -0.843 1.00 0.00 C ATOM 363 C VAL A 30 1.105 3.155 0.479 1.00 0.00 C ATOM 364 O VAL A 30 0.874 3.742 1.537 1.00 0.00 O ATOM 365 CB VAL A 30 1.682 4.599 -1.457 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.405 4.872 -2.929 1.00 0.00 C ATOM 367 CG2 VAL A 30 1.804 5.906 -0.686 1.00 0.00 C ATOM 0 H VAL A 30 -0.738 4.911 0.215 1.00 0.00 H new ATOM 0 HA VAL A 30 0.389 2.882 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 30 2.631 4.068 -1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.189 5.511 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.386 3.930 -3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.441 5.371 -3.031 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.579 6.524 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.852 6.437 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.068 5.694 0.350 1.00 0.00 H new ATOM 377 N CYS A 31 1.796 2.036 0.414 1.00 0.00 N ATOM 378 CA CYS A 31 2.343 1.415 1.602 1.00 0.00 C ATOM 379 C CYS A 31 3.465 2.246 2.207 1.00 0.00 C ATOM 380 O CYS A 31 4.317 2.780 1.493 1.00 0.00 O ATOM 381 CB CYS A 31 2.866 0.037 1.270 1.00 0.00 C ATOM 382 SG CYS A 31 1.580 -1.230 1.104 1.00 0.00 S ATOM 0 H CYS A 31 1.993 1.536 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 31 1.539 1.343 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.430 0.090 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.564 -0.271 2.048 1.00 0.00 H new ATOM 387 N VAL A 32 3.465 2.333 3.527 1.00 0.00 N ATOM 388 CA VAL A 32 4.484 3.079 4.248 1.00 0.00 C ATOM 389 C VAL A 32 4.954 2.290 5.464 1.00 0.00 C ATOM 390 O VAL A 32 4.322 1.301 5.847 1.00 0.00 O ATOM 391 CB VAL A 32 3.959 4.459 4.692 1.00 0.00 C ATOM 392 CG1 VAL A 32 2.823 4.313 5.685 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.081 5.304 5.277 1.00 0.00 C ATOM 0 H VAL A 32 2.765 1.893 4.125 1.00 0.00 H new ATOM 0 HA VAL A 32 5.324 3.235 3.571 1.00 0.00 H new ATOM 0 HB VAL A 32 3.574 4.971 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.471 5.301 5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.005 3.760 5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.175 3.774 6.564 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.686 6.273 5.583 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.506 4.796 6.143 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.857 5.450 4.525 1.00 0.00 H new TER 403 VAL A 32