USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 1 GLY N :NH3+ -117:sc= 0.0943 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc=-0.00384 K(o=-0.0038,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -155:sc= 0.874 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.487 -11.701 -6.197 1.00 0.00 N ATOM 2 CA GLY A 1 -0.443 -10.640 -5.704 1.00 0.00 C ATOM 3 C GLY A 1 0.316 -9.320 -5.523 1.00 0.00 C ATOM 4 O GLY A 1 1.531 -9.280 -5.582 1.00 0.00 O ATOM 0 H1 GLY A 1 0.182 -12.020 -7.139 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.451 -11.317 -6.258 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.476 -12.506 -5.538 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.261 -10.505 -6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.888 -10.946 -4.757 1.00 0.00 H new ATOM 10 N CYS A 2 -0.391 -8.238 -5.297 1.00 0.00 N ATOM 11 CA CYS A 2 0.295 -6.921 -5.106 1.00 0.00 C ATOM 12 C CYS A 2 0.410 -6.572 -3.613 1.00 0.00 C ATOM 13 O CYS A 2 0.931 -5.531 -3.258 1.00 0.00 O ATOM 14 CB CYS A 2 -0.582 -5.890 -5.820 1.00 0.00 C ATOM 15 SG CYS A 2 -0.483 -6.136 -7.612 1.00 0.00 S ATOM 0 H CYS A 2 -1.409 -8.210 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 2 1.309 -6.943 -5.506 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.616 -5.985 -5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.256 -4.882 -5.564 1.00 0.00 H new ATOM 20 N LEU A 3 -0.069 -7.426 -2.736 1.00 0.00 N ATOM 21 CA LEU A 3 0.020 -7.130 -1.273 1.00 0.00 C ATOM 22 C LEU A 3 1.467 -7.292 -0.791 1.00 0.00 C ATOM 23 O LEU A 3 1.941 -8.392 -0.576 1.00 0.00 O ATOM 24 CB LEU A 3 -0.898 -8.153 -0.597 1.00 0.00 C ATOM 25 CG LEU A 3 -1.336 -7.624 0.771 1.00 0.00 C ATOM 26 CD1 LEU A 3 -2.811 -7.958 1.002 1.00 0.00 C ATOM 27 CD2 LEU A 3 -0.488 -8.277 1.867 1.00 0.00 C ATOM 0 H LEU A 3 -0.516 -8.312 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.279 -6.108 -1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.771 -8.342 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.377 -9.103 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.200 -6.543 0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.121 -7.581 1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.416 -7.493 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.949 -9.039 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.800 -7.900 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.623 -9.358 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.563 -8.038 1.705 1.00 0.00 H new ATOM 39 N GLY A 4 2.171 -6.201 -0.628 1.00 0.00 N ATOM 40 CA GLY A 4 3.590 -6.276 -0.168 1.00 0.00 C ATOM 41 C GLY A 4 4.471 -5.357 -1.028 1.00 0.00 C ATOM 42 O GLY A 4 5.582 -5.031 -0.653 1.00 0.00 O ATOM 0 H GLY A 4 1.822 -5.257 -0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.657 -5.982 0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.949 -7.303 -0.234 1.00 0.00 H new ATOM 46 N ASP A 5 3.987 -4.940 -2.176 1.00 0.00 N ATOM 47 CA ASP A 5 4.794 -4.045 -3.064 1.00 0.00 C ATOM 48 C ASP A 5 5.105 -2.721 -2.351 1.00 0.00 C ATOM 49 O ASP A 5 4.216 -2.022 -1.905 1.00 0.00 O ATOM 50 CB ASP A 5 3.910 -3.812 -4.293 1.00 0.00 C ATOM 51 CG ASP A 5 4.104 -4.964 -5.281 1.00 0.00 C ATOM 52 OD1 ASP A 5 5.002 -4.871 -6.102 1.00 0.00 O ATOM 53 OD2 ASP A 5 3.353 -5.921 -5.198 1.00 0.00 O ATOM 0 H ASP A 5 3.064 -5.183 -2.536 1.00 0.00 H new ATOM 0 HA ASP A 5 5.755 -4.483 -3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.864 -3.745 -3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.168 -2.865 -4.766 1.00 0.00 H new ATOM 58 N LYS A 6 6.367 -2.382 -2.237 1.00 0.00 N ATOM 59 CA LYS A 6 6.754 -1.109 -1.546 1.00 0.00 C ATOM 60 C LYS A 6 6.287 0.116 -2.343 1.00 0.00 C ATOM 61 O LYS A 6 6.211 0.089 -3.558 1.00 0.00 O ATOM 62 CB LYS A 6 8.286 -1.141 -1.462 1.00 0.00 C ATOM 63 CG LYS A 6 8.895 -0.992 -2.863 1.00 0.00 C ATOM 64 CD LYS A 6 10.321 -1.552 -2.868 1.00 0.00 C ATOM 65 CE LYS A 6 10.275 -3.084 -2.820 1.00 0.00 C ATOM 66 NZ LYS A 6 11.454 -3.536 -3.613 1.00 0.00 N ATOM 0 H LYS A 6 7.148 -2.933 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 6 6.291 -1.033 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.639 -0.337 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.614 -2.078 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.284 -1.521 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.905 0.058 -3.156 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.848 -1.222 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.876 -1.168 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.328 -3.447 -1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.346 -3.463 -3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.487 -4.575 -3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.373 -3.182 -4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.325 -3.166 -3.181 1.00 0.00 H new ATOM 80 N CYS A 7 5.982 1.194 -1.660 1.00 0.00 N ATOM 81 CA CYS A 7 5.526 2.434 -2.368 1.00 0.00 C ATOM 82 C CYS A 7 6.647 2.971 -3.268 1.00 0.00 C ATOM 83 O CYS A 7 7.816 2.725 -3.034 1.00 0.00 O ATOM 84 CB CYS A 7 5.198 3.441 -1.259 1.00 0.00 C ATOM 85 SG CYS A 7 3.582 4.192 -1.584 1.00 0.00 S ATOM 0 H CYS A 7 6.029 1.269 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 7 4.664 2.246 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.191 2.942 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.967 4.212 -1.214 1.00 0.00 H new ATOM 90 N ASP A 8 6.295 3.700 -4.298 1.00 0.00 N ATOM 91 CA ASP A 8 7.332 4.254 -5.223 1.00 0.00 C ATOM 92 C ASP A 8 7.407 5.780 -5.084 1.00 0.00 C ATOM 93 O ASP A 8 8.408 6.321 -4.652 1.00 0.00 O ATOM 94 CB ASP A 8 6.858 3.860 -6.627 1.00 0.00 C ATOM 95 CG ASP A 8 7.982 3.126 -7.363 1.00 0.00 C ATOM 96 OD1 ASP A 8 8.078 1.919 -7.206 1.00 0.00 O ATOM 97 OD2 ASP A 8 8.726 3.783 -8.072 1.00 0.00 O ATOM 0 H ASP A 8 5.332 3.936 -4.539 1.00 0.00 H new ATOM 0 HA ASP A 8 8.329 3.870 -5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.977 3.221 -6.558 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.564 4.749 -7.185 1.00 0.00 H new ATOM 102 N TYR A 9 6.356 6.474 -5.448 1.00 0.00 N ATOM 103 CA TYR A 9 6.356 7.965 -5.341 1.00 0.00 C ATOM 104 C TYR A 9 5.092 8.434 -4.609 1.00 0.00 C ATOM 105 O TYR A 9 5.156 8.936 -3.504 1.00 0.00 O ATOM 106 CB TYR A 9 6.362 8.469 -6.789 1.00 0.00 C ATOM 107 CG TYR A 9 7.514 9.425 -6.998 1.00 0.00 C ATOM 108 CD1 TYR A 9 7.664 10.539 -6.162 1.00 0.00 C ATOM 109 CD2 TYR A 9 8.429 9.200 -8.034 1.00 0.00 C ATOM 110 CE1 TYR A 9 8.728 11.425 -6.360 1.00 0.00 C ATOM 111 CE2 TYR A 9 9.494 10.087 -8.232 1.00 0.00 C ATOM 112 CZ TYR A 9 9.644 11.200 -7.395 1.00 0.00 C ATOM 113 OH TYR A 9 10.693 12.074 -7.591 1.00 0.00 O ATOM 0 H TYR A 9 5.495 6.069 -5.816 1.00 0.00 H new ATOM 0 HA TYR A 9 7.210 8.343 -4.780 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.448 7.627 -7.476 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.419 8.968 -7.013 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.958 10.714 -5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.313 8.342 -8.680 1.00 0.00 H new ATOM 0 HE1 TYR A 9 8.843 12.283 -5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.200 9.913 -9.030 1.00 0.00 H new ATOM 0 HH TYR A 9 11.234 11.771 -8.350 1.00 0.00 H new ATOM 123 N ASN A 10 3.945 8.267 -5.221 1.00 0.00 N ATOM 124 CA ASN A 10 2.667 8.694 -4.572 1.00 0.00 C ATOM 125 C ASN A 10 1.735 7.488 -4.364 1.00 0.00 C ATOM 126 O ASN A 10 0.800 7.550 -3.588 1.00 0.00 O ATOM 127 CB ASN A 10 2.041 9.698 -5.548 1.00 0.00 C ATOM 128 CG ASN A 10 2.653 11.086 -5.326 1.00 0.00 C ATOM 129 OD1 ASN A 10 3.834 11.211 -5.061 1.00 0.00 O ATOM 130 ND2 ASN A 10 1.897 12.145 -5.428 1.00 0.00 N ATOM 0 H ASN A 10 3.839 7.851 -6.146 1.00 0.00 H new ATOM 0 HA ASN A 10 2.835 9.131 -3.588 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.211 9.375 -6.575 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.962 9.738 -5.401 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.297 13.073 -5.286 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.906 12.045 -5.650 1.00 0.00 H new ATOM 137 N ASN A 11 1.981 6.392 -5.046 1.00 0.00 N ATOM 138 CA ASN A 11 1.112 5.189 -4.881 1.00 0.00 C ATOM 139 C ASN A 11 1.929 3.911 -5.109 1.00 0.00 C ATOM 140 O ASN A 11 2.141 3.134 -4.198 1.00 0.00 O ATOM 141 CB ASN A 11 0.019 5.332 -5.947 1.00 0.00 C ATOM 142 CG ASN A 11 -1.359 5.257 -5.284 1.00 0.00 C ATOM 143 OD1 ASN A 11 -1.651 4.318 -4.568 1.00 0.00 O ATOM 144 ND2 ASN A 11 -2.225 6.211 -5.493 1.00 0.00 N ATOM 0 H ASN A 11 2.748 6.282 -5.710 1.00 0.00 H new ATOM 0 HA ASN A 11 0.690 5.120 -3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.130 6.281 -6.471 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.118 4.543 -6.692 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.146 6.169 -5.056 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.981 6.999 -6.093 1.00 0.00 H new ATOM 151 N GLY A 12 2.389 3.692 -6.320 1.00 0.00 N ATOM 152 CA GLY A 12 3.194 2.469 -6.621 1.00 0.00 C ATOM 153 C GLY A 12 2.412 1.210 -6.224 1.00 0.00 C ATOM 154 O GLY A 12 2.980 0.254 -5.733 1.00 0.00 O ATOM 0 H GLY A 12 2.239 4.313 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.436 2.436 -7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.140 2.505 -6.080 1.00 0.00 H new ATOM 158 N CYS A 13 1.116 1.205 -6.431 1.00 0.00 N ATOM 159 CA CYS A 13 0.296 0.009 -6.063 1.00 0.00 C ATOM 160 C CYS A 13 -0.570 -0.438 -7.246 1.00 0.00 C ATOM 161 O CYS A 13 -0.676 0.248 -8.246 1.00 0.00 O ATOM 162 CB CYS A 13 -0.589 0.477 -4.904 1.00 0.00 C ATOM 163 SG CYS A 13 0.434 0.771 -3.440 1.00 0.00 S ATOM 0 H CYS A 13 0.591 1.979 -6.839 1.00 0.00 H new ATOM 0 HA CYS A 13 0.919 -0.843 -5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.116 1.390 -5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.347 -0.275 -4.685 1.00 0.00 H new ATOM 168 N CYS A 14 -1.196 -1.582 -7.131 1.00 0.00 N ATOM 169 CA CYS A 14 -2.069 -2.081 -8.238 1.00 0.00 C ATOM 170 C CYS A 14 -3.486 -1.518 -8.078 1.00 0.00 C ATOM 171 O CYS A 14 -3.788 -0.841 -7.112 1.00 0.00 O ATOM 172 CB CYS A 14 -2.080 -3.607 -8.087 1.00 0.00 C ATOM 173 SG CYS A 14 -0.415 -4.263 -8.368 1.00 0.00 S ATOM 0 H CYS A 14 -1.140 -2.194 -6.317 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.707 -1.775 -9.220 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.425 -3.881 -7.090 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.779 -4.047 -8.798 1.00 0.00 H new ATOM 178 N SER A 15 -4.359 -1.796 -9.015 1.00 0.00 N ATOM 179 CA SER A 15 -5.760 -1.283 -8.912 1.00 0.00 C ATOM 180 C SER A 15 -6.461 -1.916 -7.702 1.00 0.00 C ATOM 181 O SER A 15 -6.651 -3.117 -7.643 1.00 0.00 O ATOM 182 CB SER A 15 -6.443 -1.705 -10.216 1.00 0.00 C ATOM 183 OG SER A 15 -6.347 -0.647 -11.161 1.00 0.00 O ATOM 0 H SER A 15 -4.162 -2.355 -9.845 1.00 0.00 H new ATOM 0 HA SER A 15 -5.796 -0.202 -8.774 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.972 -2.605 -10.612 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.489 -1.948 -10.030 1.00 0.00 H new ATOM 0 HG SER A 15 -6.782 -0.915 -11.997 1.00 0.00 H new ATOM 189 N GLY A 16 -6.833 -1.116 -6.734 1.00 0.00 N ATOM 190 CA GLY A 16 -7.512 -1.659 -5.517 1.00 0.00 C ATOM 191 C GLY A 16 -6.520 -1.734 -4.344 1.00 0.00 C ATOM 192 O GLY A 16 -6.832 -2.273 -3.299 1.00 0.00 O ATOM 0 H GLY A 16 -6.695 -0.105 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.356 -1.024 -5.249 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.913 -2.650 -5.727 1.00 0.00 H new ATOM 196 N TYR A 17 -5.331 -1.199 -4.506 1.00 0.00 N ATOM 197 CA TYR A 17 -4.326 -1.239 -3.402 1.00 0.00 C ATOM 198 C TYR A 17 -3.837 0.179 -3.083 1.00 0.00 C ATOM 199 O TYR A 17 -3.590 0.973 -3.973 1.00 0.00 O ATOM 200 CB TYR A 17 -3.178 -2.094 -3.945 1.00 0.00 C ATOM 201 CG TYR A 17 -3.417 -3.539 -3.584 1.00 0.00 C ATOM 202 CD1 TYR A 17 -2.980 -4.032 -2.350 1.00 0.00 C ATOM 203 CD2 TYR A 17 -4.080 -4.385 -4.481 1.00 0.00 C ATOM 204 CE1 TYR A 17 -3.204 -5.369 -2.012 1.00 0.00 C ATOM 205 CE2 TYR A 17 -4.306 -5.723 -4.143 1.00 0.00 C ATOM 206 CZ TYR A 17 -3.868 -6.216 -2.908 1.00 0.00 C ATOM 207 OH TYR A 17 -4.092 -7.536 -2.572 1.00 0.00 O ATOM 0 H TYR A 17 -5.016 -0.736 -5.359 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.738 -1.648 -2.480 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.108 -1.985 -5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.229 -1.756 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.469 -3.379 -1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.417 -4.004 -5.434 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.865 -5.749 -1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.818 -6.376 -4.834 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.565 -7.984 -3.304 1.00 0.00 H new ATOM 217 N VAL A 18 -3.699 0.504 -1.822 1.00 0.00 N ATOM 218 CA VAL A 18 -3.228 1.875 -1.445 1.00 0.00 C ATOM 219 C VAL A 18 -1.902 1.788 -0.679 1.00 0.00 C ATOM 220 O VAL A 18 -1.532 0.745 -0.174 1.00 0.00 O ATOM 221 CB VAL A 18 -4.327 2.455 -0.544 1.00 0.00 C ATOM 222 CG1 VAL A 18 -4.116 3.962 -0.381 1.00 0.00 C ATOM 223 CG2 VAL A 18 -5.706 2.208 -1.169 1.00 0.00 C ATOM 0 H VAL A 18 -3.891 -0.119 -1.037 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.054 2.499 -2.322 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.278 1.966 0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.897 4.372 0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.142 4.146 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.158 4.443 -1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.478 2.623 -0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.754 2.689 -2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.867 1.136 -1.284 1.00 0.00 H new ATOM 233 N CYS A 19 -1.190 2.883 -0.585 1.00 0.00 N ATOM 234 CA CYS A 19 0.112 2.874 0.151 1.00 0.00 C ATOM 235 C CYS A 19 -0.141 2.892 1.662 1.00 0.00 C ATOM 236 O CYS A 19 -0.710 3.828 2.195 1.00 0.00 O ATOM 237 CB CYS A 19 0.842 4.146 -0.291 1.00 0.00 C ATOM 238 SG CYS A 19 2.590 4.030 0.169 1.00 0.00 S ATOM 0 H CYS A 19 -1.454 3.783 -0.986 1.00 0.00 H new ATOM 0 HA CYS A 19 0.700 1.982 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.747 4.277 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.389 5.020 0.178 1.00 0.00 H new ATOM 243 N SER A 20 0.274 1.859 2.351 1.00 0.00 N ATOM 244 CA SER A 20 0.057 1.804 3.828 1.00 0.00 C ATOM 245 C SER A 20 0.972 2.801 4.540 1.00 0.00 C ATOM 246 O SER A 20 2.154 2.878 4.267 1.00 0.00 O ATOM 247 CB SER A 20 0.412 0.372 4.235 1.00 0.00 C ATOM 248 OG SER A 20 -0.323 0.019 5.400 1.00 0.00 O ATOM 0 H SER A 20 0.754 1.051 1.954 1.00 0.00 H new ATOM 0 HA SER A 20 -0.967 2.063 4.098 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.181 -0.317 3.423 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.482 0.291 4.427 1.00 0.00 H new ATOM 0 HG SER A 20 0.153 -0.686 5.886 1.00 0.00 H new ATOM 254 N ARG A 21 0.436 3.558 5.459 1.00 0.00 N ATOM 255 CA ARG A 21 1.277 4.544 6.205 1.00 0.00 C ATOM 256 C ARG A 21 2.013 3.847 7.358 1.00 0.00 C ATOM 257 O ARG A 21 2.947 4.387 7.921 1.00 0.00 O ATOM 258 CB ARG A 21 0.293 5.584 6.749 1.00 0.00 C ATOM 259 CG ARG A 21 -0.205 6.470 5.603 1.00 0.00 C ATOM 260 CD ARG A 21 -1.735 6.418 5.538 1.00 0.00 C ATOM 261 NE ARG A 21 -2.054 6.050 4.129 1.00 0.00 N ATOM 262 CZ ARG A 21 -3.243 5.605 3.826 1.00 0.00 C ATOM 263 NH1 ARG A 21 -3.397 4.368 3.433 1.00 0.00 N ATOM 264 NH2 ARG A 21 -4.279 6.399 3.915 1.00 0.00 N ATOM 0 H ARG A 21 -0.548 3.538 5.727 1.00 0.00 H new ATOM 0 HA ARG A 21 2.037 4.999 5.569 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.549 5.086 7.229 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.778 6.195 7.510 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.128 7.497 5.753 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.221 6.132 4.658 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.134 5.683 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.173 7.380 5.803 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.344 6.146 3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.588 3.751 3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.326 4.020 3.196 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.157 7.364 4.221 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.209 6.053 3.679 1.00 0.00 H new ATOM 278 N THR A 22 1.598 2.653 7.713 1.00 0.00 N ATOM 279 CA THR A 22 2.265 1.917 8.829 1.00 0.00 C ATOM 280 C THR A 22 3.338 0.966 8.280 1.00 0.00 C ATOM 281 O THR A 22 4.441 0.908 8.789 1.00 0.00 O ATOM 282 CB THR A 22 1.140 1.123 9.505 1.00 0.00 C ATOM 283 OG1 THR A 22 0.044 1.987 9.777 1.00 0.00 O ATOM 284 CG2 THR A 22 1.649 0.518 10.814 1.00 0.00 C ATOM 0 H THR A 22 0.822 2.157 7.274 1.00 0.00 H new ATOM 0 HA THR A 22 2.768 2.591 9.523 1.00 0.00 H new ATOM 0 HB THR A 22 0.816 0.323 8.840 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.675 1.478 10.207 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.847 -0.045 11.291 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.486 -0.149 10.606 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.978 1.316 11.480 1.00 0.00 H new ATOM 292 N TRP A 23 3.020 0.218 7.251 1.00 0.00 N ATOM 293 CA TRP A 23 4.021 -0.738 6.673 1.00 0.00 C ATOM 294 C TRP A 23 4.663 -0.164 5.400 1.00 0.00 C ATOM 295 O TRP A 23 5.652 -0.683 4.918 1.00 0.00 O ATOM 296 CB TRP A 23 3.247 -2.014 6.315 1.00 0.00 C ATOM 297 CG TRP A 23 2.151 -2.297 7.298 1.00 0.00 C ATOM 298 CD1 TRP A 23 0.856 -2.506 6.967 1.00 0.00 C ATOM 299 CD2 TRP A 23 2.230 -2.426 8.747 1.00 0.00 C ATOM 300 NE1 TRP A 23 0.132 -2.741 8.122 1.00 0.00 N ATOM 301 CE2 TRP A 23 0.934 -2.704 9.245 1.00 0.00 C ATOM 302 CE3 TRP A 23 3.287 -2.325 9.669 1.00 0.00 C ATOM 303 CZ2 TRP A 23 0.697 -2.876 10.610 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.052 -2.498 11.043 1.00 0.00 C ATOM 305 CH2 TRP A 23 1.759 -2.773 11.512 1.00 0.00 C ATOM 0 H TRP A 23 2.112 0.227 6.786 1.00 0.00 H new ATOM 0 HA TRP A 23 4.820 -0.928 7.390 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.822 -1.913 5.316 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.935 -2.859 6.284 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.453 -2.492 5.965 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.872 -2.920 8.142 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.286 -2.113 9.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.300 -3.087 10.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.871 -2.419 11.742 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.584 -2.905 12.570 1.00 0.00 H new ATOM 316 N LYS A 24 4.102 0.892 4.851 1.00 0.00 N ATOM 317 CA LYS A 24 4.659 1.515 3.602 1.00 0.00 C ATOM 318 C LYS A 24 4.527 0.580 2.385 1.00 0.00 C ATOM 319 O LYS A 24 5.147 0.808 1.363 1.00 0.00 O ATOM 320 CB LYS A 24 6.133 1.816 3.903 1.00 0.00 C ATOM 321 CG LYS A 24 6.327 3.329 4.041 1.00 0.00 C ATOM 322 CD LYS A 24 6.075 4.011 2.692 1.00 0.00 C ATOM 323 CE LYS A 24 6.749 5.387 2.682 1.00 0.00 C ATOM 324 NZ LYS A 24 6.594 5.889 1.287 1.00 0.00 N ATOM 0 H LYS A 24 3.271 1.354 5.220 1.00 0.00 H new ATOM 0 HA LYS A 24 4.107 2.418 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.438 1.314 4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.765 1.429 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.644 3.725 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.339 3.545 4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.468 3.396 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.004 4.118 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.278 6.061 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.801 5.312 2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.033 6.828 1.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.058 5.232 0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.583 5.957 1.053 1.00 0.00 H new ATOM 338 N TRP A 25 3.714 -0.451 2.466 1.00 0.00 N ATOM 339 CA TRP A 25 3.544 -1.361 1.291 1.00 0.00 C ATOM 340 C TRP A 25 2.086 -1.317 0.811 1.00 0.00 C ATOM 341 O TRP A 25 1.191 -0.955 1.551 1.00 0.00 O ATOM 342 CB TRP A 25 3.983 -2.766 1.779 1.00 0.00 C ATOM 343 CG TRP A 25 2.811 -3.641 2.147 1.00 0.00 C ATOM 344 CD1 TRP A 25 1.816 -4.012 1.311 1.00 0.00 C ATOM 345 CD2 TRP A 25 2.522 -4.288 3.421 1.00 0.00 C ATOM 346 NE1 TRP A 25 0.922 -4.810 1.998 1.00 0.00 N ATOM 347 CE2 TRP A 25 1.315 -5.015 3.298 1.00 0.00 C ATOM 348 CE3 TRP A 25 3.174 -4.305 4.660 1.00 0.00 C ATOM 349 CZ2 TRP A 25 0.777 -5.732 4.364 1.00 0.00 C ATOM 350 CZ3 TRP A 25 2.635 -5.027 5.738 1.00 0.00 C ATOM 351 CH2 TRP A 25 1.439 -5.738 5.590 1.00 0.00 C ATOM 0 H TRP A 25 3.166 -0.698 3.290 1.00 0.00 H new ATOM 0 HA TRP A 25 4.147 -1.068 0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.565 -3.253 0.997 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.638 -2.659 2.644 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.733 -3.730 0.272 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.073 -5.200 1.589 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.097 -3.760 4.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.146 -6.279 4.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.148 -5.033 6.688 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.030 -6.290 6.424 1.00 0.00 H new ATOM 362 N CYS A 26 1.848 -1.672 -0.427 1.00 0.00 N ATOM 363 CA CYS A 26 0.452 -1.643 -0.970 1.00 0.00 C ATOM 364 C CYS A 26 -0.455 -2.618 -0.211 1.00 0.00 C ATOM 365 O CYS A 26 -0.438 -3.812 -0.447 1.00 0.00 O ATOM 366 CB CYS A 26 0.578 -2.070 -2.429 1.00 0.00 C ATOM 367 SG CYS A 26 1.600 -0.873 -3.319 1.00 0.00 S ATOM 0 H CYS A 26 2.561 -1.982 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 26 0.005 -0.654 -0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.023 -3.063 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.409 -2.134 -2.887 1.00 0.00 H new ATOM 372 N VAL A 27 -1.254 -2.110 0.688 1.00 0.00 N ATOM 373 CA VAL A 27 -2.180 -2.990 1.465 1.00 0.00 C ATOM 374 C VAL A 27 -3.603 -2.869 0.907 1.00 0.00 C ATOM 375 O VAL A 27 -3.968 -1.864 0.325 1.00 0.00 O ATOM 376 CB VAL A 27 -2.124 -2.495 2.921 1.00 0.00 C ATOM 377 CG1 VAL A 27 -0.782 -2.877 3.549 1.00 0.00 C ATOM 378 CG2 VAL A 27 -2.296 -0.973 2.984 1.00 0.00 C ATOM 0 H VAL A 27 -1.307 -1.118 0.920 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.891 -4.039 1.399 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.937 -2.966 3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.749 -2.524 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.668 -3.961 3.533 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.029 -2.419 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.253 -0.645 4.022 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.497 -0.493 2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.260 -0.698 2.556 1.00 0.00 H new ATOM 388 N LEU A 28 -4.405 -3.891 1.078 1.00 0.00 N ATOM 389 CA LEU A 28 -5.806 -3.844 0.556 1.00 0.00 C ATOM 390 C LEU A 28 -6.636 -2.815 1.332 1.00 0.00 C ATOM 391 O LEU A 28 -6.535 -2.707 2.541 1.00 0.00 O ATOM 392 CB LEU A 28 -6.365 -5.253 0.775 1.00 0.00 C ATOM 393 CG LEU A 28 -7.633 -5.438 -0.065 1.00 0.00 C ATOM 394 CD1 LEU A 28 -7.287 -6.171 -1.363 1.00 0.00 C ATOM 395 CD2 LEU A 28 -8.655 -6.257 0.728 1.00 0.00 C ATOM 0 H LEU A 28 -4.150 -4.755 1.556 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.838 -3.550 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.620 -5.998 0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.590 -5.406 1.830 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.055 -4.462 -0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.190 -6.302 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.561 -5.587 -1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.863 -7.147 -1.128 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.557 -6.389 0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.232 -7.233 0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.904 -5.733 1.651 1.00 0.00 H new ATOM 407 N ALA A 29 -7.455 -2.062 0.641 1.00 0.00 N ATOM 408 CA ALA A 29 -8.303 -1.034 1.327 1.00 0.00 C ATOM 409 C ALA A 29 -9.250 -1.703 2.336 1.00 0.00 C ATOM 410 O ALA A 29 -10.046 -2.553 1.983 1.00 0.00 O ATOM 411 CB ALA A 29 -9.104 -0.362 0.207 1.00 0.00 C ATOM 0 H ALA A 29 -7.574 -2.114 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.701 -0.317 1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.751 0.405 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.419 0.096 -0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.713 -1.108 -0.303 1.00 0.00 H new ATOM 417 N GLY A 30 -9.166 -1.321 3.588 1.00 0.00 N ATOM 418 CA GLY A 30 -10.056 -1.922 4.631 1.00 0.00 C ATOM 419 C GLY A 30 -10.631 -0.808 5.519 1.00 0.00 C ATOM 420 O GLY A 30 -10.715 0.329 5.095 1.00 0.00 O ATOM 0 H GLY A 30 -8.516 -0.615 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.865 -2.478 4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.494 -2.632 5.238 1.00 0.00 H new