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 Single : A 1 GLY N :NH3+ -132:sc= 0.49 (180deg=-1.38) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -0.0975 (180deg=-0.443) USER MOD Single : A 8 ASN : amide:sc= -0.72 K(o=-0.72,f=-1.3) USER MOD Single : A 13 THR OG1 : rot -53:sc= 0.64 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.394 2.283 -0.166 1.00 0.00 N ATOM 2 CA GLY A 1 9.892 1.731 -1.448 1.00 0.00 C ATOM 3 C GLY A 1 10.269 0.278 -1.610 1.00 0.00 C ATOM 4 O GLY A 1 11.058 -0.067 -2.482 1.00 0.00 O ATOM 0 H1 GLY A 1 9.628 2.797 0.314 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.723 1.506 0.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.183 2.934 -0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.808 1.833 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.299 2.308 -2.278 1.00 0.00 H new ATOM 10 N CYS A 2 9.722 -0.570 -0.751 1.00 0.00 N ATOM 11 CA CYS A 2 10.021 -1.998 -0.783 1.00 0.00 C ATOM 12 C CYS A 2 9.039 -2.738 -1.681 1.00 0.00 C ATOM 13 O CYS A 2 8.822 -3.939 -1.543 1.00 0.00 O ATOM 14 CB CYS A 2 9.957 -2.560 0.630 1.00 0.00 C ATOM 15 SG CYS A 2 10.574 -1.417 1.909 1.00 0.00 S ATOM 0 H CYS A 2 9.066 -0.294 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 2 11.023 -2.137 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.924 -2.823 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.537 -3.482 0.670 1.00 0.00 H new ATOM 20 N ALA A 3 8.446 -2.004 -2.601 1.00 0.00 N ATOM 21 CA ALA A 3 7.485 -2.573 -3.533 1.00 0.00 C ATOM 22 C ALA A 3 8.108 -2.782 -4.902 1.00 0.00 C ATOM 23 O ALA A 3 8.840 -1.926 -5.391 1.00 0.00 O ATOM 24 CB ALA A 3 6.267 -1.676 -3.657 1.00 0.00 C ATOM 0 H ALA A 3 8.612 -1.005 -2.726 1.00 0.00 H new ATOM 0 HA ALA A 3 7.177 -3.542 -3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.559 -2.118 -4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.793 -1.570 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.573 -0.695 -4.020 1.00 0.00 H new ATOM 30 N GLY A 4 7.802 -3.919 -5.515 1.00 0.00 N ATOM 31 CA GLY A 4 8.329 -4.218 -6.833 1.00 0.00 C ATOM 32 C GLY A 4 7.783 -3.275 -7.888 1.00 0.00 C ATOM 33 O GLY A 4 8.512 -2.829 -8.772 1.00 0.00 O ATOM 0 H GLY A 4 7.197 -4.640 -5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.417 -4.150 -6.813 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.079 -5.245 -7.100 1.00 0.00 H new ATOM 37 N LYS A 5 6.492 -2.966 -7.786 1.00 0.00 N ATOM 38 CA LYS A 5 5.839 -2.060 -8.727 1.00 0.00 C ATOM 39 C LYS A 5 4.708 -1.300 -8.042 1.00 0.00 C ATOM 40 O LYS A 5 4.656 -0.075 -8.089 1.00 0.00 O ATOM 41 CB LYS A 5 5.274 -2.819 -9.937 1.00 0.00 C ATOM 42 CG LYS A 5 6.328 -3.514 -10.789 1.00 0.00 C ATOM 43 CD LYS A 5 5.756 -3.993 -12.113 1.00 0.00 C ATOM 44 CE LYS A 5 5.361 -2.824 -13.004 1.00 0.00 C ATOM 45 NZ LYS A 5 6.517 -1.929 -13.291 1.00 0.00 N ATOM 0 H LYS A 5 5.877 -3.331 -7.059 1.00 0.00 H new ATOM 0 HA LYS A 5 6.595 -1.357 -9.076 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.561 -3.564 -9.583 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.720 -2.120 -10.564 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.154 -2.828 -10.977 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.737 -4.363 -10.241 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.492 -4.611 -12.627 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.885 -4.622 -11.928 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.954 -3.203 -13.941 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.569 -2.251 -12.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.301 -1.338 -14.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.696 -1.319 -12.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.361 -2.504 -13.486 1.00 0.00 H new ATOM 59 N ALA A 6 3.802 -2.043 -7.413 1.00 0.00 N ATOM 60 CA ALA A 6 2.660 -1.459 -6.720 1.00 0.00 C ATOM 61 C ALA A 6 1.992 -2.513 -5.850 1.00 0.00 C ATOM 62 O ALA A 6 2.174 -3.708 -6.082 1.00 0.00 O ATOM 63 CB ALA A 6 1.659 -0.889 -7.720 1.00 0.00 C ATOM 0 H ALA A 6 3.839 -3.061 -7.370 1.00 0.00 H new ATOM 0 HA ALA A 6 3.013 -0.645 -6.087 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.814 -0.458 -7.183 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.142 -0.116 -8.318 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.305 -1.685 -8.374 1.00 0.00 H new ATOM 69 N CYS A 7 1.229 -2.081 -4.856 1.00 0.00 N ATOM 70 CA CYS A 7 0.544 -3.015 -3.973 1.00 0.00 C ATOM 71 C CYS A 7 -0.735 -2.412 -3.403 1.00 0.00 C ATOM 72 O CYS A 7 -0.720 -1.319 -2.841 1.00 0.00 O ATOM 73 CB CYS A 7 1.458 -3.457 -2.830 1.00 0.00 C ATOM 74 SG CYS A 7 0.682 -4.653 -1.694 1.00 0.00 S ATOM 0 H CYS A 7 1.069 -1.097 -4.641 1.00 0.00 H new ATOM 0 HA CYS A 7 0.277 -3.885 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.361 -3.900 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.767 -2.579 -2.263 1.00 0.00 H new ATOM 79 N ASN A 8 -1.831 -3.145 -3.535 1.00 0.00 N ATOM 80 CA ASN A 8 -3.122 -2.709 -3.015 1.00 0.00 C ATOM 81 C ASN A 8 -3.206 -3.008 -1.525 1.00 0.00 C ATOM 82 O ASN A 8 -2.632 -3.992 -1.060 1.00 0.00 O ATOM 83 CB ASN A 8 -4.269 -3.417 -3.746 1.00 0.00 C ATOM 84 CG ASN A 8 -4.487 -2.898 -5.153 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.563 -2.839 -5.959 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.721 -2.527 -5.463 1.00 0.00 N ATOM 0 H ASN A 8 -1.853 -4.052 -4.001 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.214 -1.635 -3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.060 -4.486 -3.788 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.188 -3.294 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.929 -2.178 -6.399 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.463 -2.591 -4.766 1.00 0.00 H new ATOM 93 N LEU A 9 -3.919 -2.173 -0.778 1.00 0.00 N ATOM 94 CA LEU A 9 -4.068 -2.370 0.666 1.00 0.00 C ATOM 95 C LEU A 9 -5.034 -3.517 0.994 1.00 0.00 C ATOM 96 O LEU A 9 -5.710 -3.504 2.021 1.00 0.00 O ATOM 97 CB LEU A 9 -4.522 -1.066 1.347 1.00 0.00 C ATOM 98 CG LEU A 9 -5.636 -0.273 0.638 1.00 0.00 C ATOM 99 CD1 LEU A 9 -6.979 -0.983 0.726 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.743 1.121 1.231 1.00 0.00 C ATOM 0 H LEU A 9 -4.404 -1.353 -1.144 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.090 -2.649 1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.863 -1.307 2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.654 -0.415 1.452 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.369 -0.199 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.738 -0.391 0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.904 -1.963 0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.259 -1.104 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.533 1.673 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.977 1.048 2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.795 1.644 1.104 1.00 0.00 H new ATOM 112 N LEU A 10 -5.078 -4.516 0.124 1.00 0.00 N ATOM 113 CA LEU A 10 -5.942 -5.671 0.323 1.00 0.00 C ATOM 114 C LEU A 10 -5.104 -6.894 0.670 1.00 0.00 C ATOM 115 O LEU A 10 -5.495 -8.029 0.402 1.00 0.00 O ATOM 116 CB LEU A 10 -6.780 -5.957 -0.936 1.00 0.00 C ATOM 117 CG LEU A 10 -7.899 -4.952 -1.254 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.751 -4.683 -0.022 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.335 -3.655 -1.814 1.00 0.00 C ATOM 0 H LEU A 10 -4.522 -4.550 -0.731 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.621 -5.449 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.107 -6.001 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.228 -6.945 -0.831 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.535 -5.396 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.536 -3.969 -0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.203 -5.615 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.125 -4.272 0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.152 -2.966 -2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.663 -3.205 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.786 -3.864 -2.732 1.00 0.00 H new ATOM 131 N GLY A 11 -3.946 -6.650 1.265 1.00 0.00 N ATOM 132 CA GLY A 11 -3.063 -7.731 1.641 1.00 0.00 C ATOM 133 C GLY A 11 -1.641 -7.257 1.839 1.00 0.00 C ATOM 134 O GLY A 11 -1.410 -6.212 2.448 1.00 0.00 O ATOM 0 H GLY A 11 -3.602 -5.718 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.424 -8.190 2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.084 -8.502 0.870 1.00 0.00 H new ATOM 138 N LEU A 12 -0.694 -8.023 1.317 1.00 0.00 N ATOM 139 CA LEU A 12 0.721 -7.697 1.425 1.00 0.00 C ATOM 140 C LEU A 12 1.494 -8.548 0.423 1.00 0.00 C ATOM 141 O LEU A 12 1.306 -9.763 0.363 1.00 0.00 O ATOM 142 CB LEU A 12 1.209 -7.959 2.863 1.00 0.00 C ATOM 143 CG LEU A 12 2.513 -7.262 3.292 1.00 0.00 C ATOM 144 CD1 LEU A 12 3.731 -7.916 2.659 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.466 -5.779 2.950 1.00 0.00 C ATOM 0 H LEU A 12 -0.884 -8.886 0.808 1.00 0.00 H new ATOM 0 HA LEU A 12 0.885 -6.643 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.419 -7.655 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.342 -9.034 2.986 1.00 0.00 H new ATOM 0 HG LEU A 12 2.603 -7.369 4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.633 -7.397 2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.783 -8.961 2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.652 -7.859 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.397 -5.304 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.339 -5.658 1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.629 -5.312 3.469 1.00 0.00 H new ATOM 157 N THR A 13 2.348 -7.914 -0.367 1.00 0.00 N ATOM 158 CA THR A 13 3.128 -8.627 -1.367 1.00 0.00 C ATOM 159 C THR A 13 4.470 -7.928 -1.600 1.00 0.00 C ATOM 160 O THR A 13 4.877 -7.659 -2.735 1.00 0.00 O ATOM 161 CB THR A 13 2.340 -8.781 -2.695 1.00 0.00 C ATOM 162 OG1 THR A 13 3.128 -9.474 -3.671 1.00 0.00 O ATOM 163 CG2 THR A 13 1.908 -7.431 -3.253 1.00 0.00 C ATOM 0 H THR A 13 2.518 -6.909 -0.335 1.00 0.00 H new ATOM 0 HA THR A 13 3.326 -9.630 -0.988 1.00 0.00 H new ATOM 0 HB THR A 13 1.445 -9.362 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.996 -9.029 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.359 -7.580 -4.183 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.267 -6.927 -2.530 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.789 -6.818 -3.446 1.00 0.00 H new ATOM 171 N CYS A 14 5.159 -7.648 -0.506 1.00 0.00 N ATOM 172 CA CYS A 14 6.456 -6.996 -0.558 1.00 0.00 C ATOM 173 C CYS A 14 7.240 -7.268 0.717 1.00 0.00 C ATOM 174 O CYS A 14 6.930 -8.210 1.452 1.00 0.00 O ATOM 175 CB CYS A 14 6.287 -5.488 -0.765 1.00 0.00 C ATOM 176 SG CYS A 14 4.852 -4.765 0.098 1.00 0.00 S ATOM 0 H CYS A 14 4.837 -7.865 0.437 1.00 0.00 H new ATOM 0 HA CYS A 14 7.013 -7.404 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.192 -4.983 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.192 -5.289 -1.832 1.00 0.00 H new ATOM 181 N ASP A 15 8.251 -6.452 0.964 1.00 0.00 N ATOM 182 CA ASP A 15 9.095 -6.603 2.144 1.00 0.00 C ATOM 183 C ASP A 15 8.303 -6.355 3.420 1.00 0.00 C ATOM 184 O ASP A 15 7.458 -5.456 3.481 1.00 0.00 O ATOM 185 CB ASP A 15 10.292 -5.650 2.086 1.00 0.00 C ATOM 186 CG ASP A 15 11.238 -5.955 0.938 1.00 0.00 C ATOM 187 OD1 ASP A 15 11.035 -6.978 0.250 1.00 0.00 O ATOM 188 OD2 ASP A 15 12.185 -5.169 0.726 1.00 0.00 O ATOM 0 H ASP A 15 8.511 -5.672 0.360 1.00 0.00 H new ATOM 0 HA ASP A 15 9.461 -7.630 2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.930 -4.626 1.989 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.840 -5.707 3.026 1.00 0.00 H new ATOM 193 N ALA A 16 8.582 -7.160 4.436 1.00 0.00 N ATOM 194 CA ALA A 16 7.906 -7.045 5.721 1.00 0.00 C ATOM 195 C ALA A 16 8.190 -5.693 6.362 1.00 0.00 C ATOM 196 O ALA A 16 9.335 -5.248 6.415 1.00 0.00 O ATOM 197 CB ALA A 16 8.337 -8.173 6.646 1.00 0.00 C ATOM 0 H ALA A 16 9.277 -7.905 4.394 1.00 0.00 H new ATOM 0 HA ALA A 16 6.832 -7.122 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.824 -8.075 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.082 -9.132 6.194 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.414 -8.122 6.805 1.00 0.00 H new ATOM 203 N GLY A 17 7.141 -5.039 6.837 1.00 0.00 N ATOM 204 CA GLY A 17 7.297 -3.737 7.455 1.00 0.00 C ATOM 205 C GLY A 17 6.889 -2.620 6.518 1.00 0.00 C ATOM 206 O GLY A 17 6.327 -1.612 6.944 1.00 0.00 O ATOM 0 H GLY A 17 6.183 -5.386 6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.694 -3.690 8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.336 -3.599 7.755 1.00 0.00 H new ATOM 210 N CYS A 18 7.160 -2.808 5.236 1.00 0.00 N ATOM 211 CA CYS A 18 6.816 -1.818 4.229 1.00 0.00 C ATOM 212 C CYS A 18 5.393 -2.056 3.742 1.00 0.00 C ATOM 213 O CYS A 18 5.166 -2.644 2.685 1.00 0.00 O ATOM 214 CB CYS A 18 7.799 -1.887 3.063 1.00 0.00 C ATOM 215 SG CYS A 18 9.549 -1.968 3.573 1.00 0.00 S ATOM 0 H CYS A 18 7.619 -3.641 4.868 1.00 0.00 H new ATOM 0 HA CYS A 18 6.877 -0.823 4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.567 -2.762 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.656 -1.013 2.428 1.00 0.00 H new ATOM 220 N PHE A 19 4.440 -1.614 4.551 1.00 0.00 N ATOM 221 CA PHE A 19 3.018 -1.777 4.262 1.00 0.00 C ATOM 222 C PHE A 19 2.618 -1.147 2.931 1.00 0.00 C ATOM 223 O PHE A 19 3.163 -0.120 2.517 1.00 0.00 O ATOM 224 CB PHE A 19 2.172 -1.200 5.407 1.00 0.00 C ATOM 225 CG PHE A 19 2.449 0.247 5.734 1.00 0.00 C ATOM 226 CD1 PHE A 19 1.865 1.271 5.001 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.294 0.579 6.780 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.118 2.594 5.309 1.00 0.00 C ATOM 229 CE2 PHE A 19 3.552 1.899 7.091 1.00 0.00 C ATOM 230 CZ PHE A 19 2.962 2.908 6.355 1.00 0.00 C ATOM 0 H PHE A 19 4.630 -1.131 5.429 1.00 0.00 H new ATOM 0 HA PHE A 19 2.827 -2.847 4.178 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.118 -1.304 5.149 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.341 -1.799 6.302 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.205 1.031 4.180 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.757 -0.205 7.360 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.656 3.381 4.732 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.214 2.142 7.909 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.161 3.941 6.598 1.00 0.00 H new ATOM 240 N CYS A 20 1.659 -1.785 2.276 1.00 0.00 N ATOM 241 CA CYS A 20 1.146 -1.328 0.995 1.00 0.00 C ATOM 242 C CYS A 20 0.300 -0.072 1.180 1.00 0.00 C ATOM 243 O CYS A 20 -0.917 -0.144 1.347 1.00 0.00 O ATOM 244 CB CYS A 20 0.317 -2.438 0.352 1.00 0.00 C ATOM 245 SG CYS A 20 1.226 -4.005 0.149 1.00 0.00 S ATOM 0 H CYS A 20 1.214 -2.636 2.620 1.00 0.00 H new ATOM 0 HA CYS A 20 1.983 -1.083 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.569 -2.618 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.031 -2.101 -0.624 1.00 0.00 H new ATOM 250 N ARG A 21 0.961 1.076 1.167 1.00 0.00 N ATOM 251 CA ARG A 21 0.292 2.354 1.343 1.00 0.00 C ATOM 252 C ARG A 21 -0.561 2.685 0.126 1.00 0.00 C ATOM 253 O ARG A 21 -0.106 2.544 -1.008 1.00 0.00 O ATOM 254 CB ARG A 21 1.325 3.460 1.548 1.00 0.00 C ATOM 255 CG ARG A 21 0.729 4.760 2.060 1.00 0.00 C ATOM 256 CD ARG A 21 1.451 5.967 1.483 1.00 0.00 C ATOM 257 NE ARG A 21 0.968 6.290 0.138 1.00 0.00 N ATOM 258 CZ ARG A 21 1.538 7.178 -0.677 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.675 7.773 -0.330 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.971 7.460 -1.845 1.00 0.00 N ATOM 0 H ARG A 21 1.970 1.147 1.035 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.351 2.285 2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.081 3.114 2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.834 3.650 0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.328 4.806 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.788 4.785 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.307 6.826 2.138 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.522 5.769 1.448 1.00 0.00 H new ATOM 0 HE ARG A 21 0.138 5.802 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.115 7.551 0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.107 8.452 -0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.103 6.998 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.404 8.139 -2.471 1.00 0.00 H new ATOM 274 N PRO A 22 -1.798 3.151 0.340 1.00 0.00 N ATOM 275 CA PRO A 22 -2.695 3.521 -0.754 1.00 0.00 C ATOM 276 C PRO A 22 -2.160 4.712 -1.532 1.00 0.00 C ATOM 277 O PRO A 22 -1.354 5.492 -1.012 1.00 0.00 O ATOM 278 CB PRO A 22 -4.002 3.893 -0.058 1.00 0.00 C ATOM 279 CG PRO A 22 -3.617 4.221 1.345 1.00 0.00 C ATOM 280 CD PRO A 22 -2.415 3.374 1.659 1.00 0.00 C ATOM 0 HA PRO A 22 -2.809 2.713 -1.476 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.479 4.744 -0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.713 3.068 -0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.384 5.281 1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.435 4.007 2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.733 3.882 2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.699 2.435 2.134 1.00 0.00 H new ATOM 288 N ASP A 23 -2.599 4.845 -2.773 1.00 0.00 N ATOM 289 CA ASP A 23 -2.159 5.943 -3.626 1.00 0.00 C ATOM 290 C ASP A 23 -2.498 7.284 -2.986 1.00 0.00 C ATOM 291 O ASP A 23 -1.629 8.140 -2.811 1.00 0.00 O ATOM 292 CB ASP A 23 -2.817 5.844 -4.999 1.00 0.00 C ATOM 293 CG ASP A 23 -2.401 6.976 -5.916 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.188 7.108 -6.182 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.287 7.730 -6.364 1.00 0.00 O ATOM 0 H ASP A 23 -3.261 4.207 -3.215 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.078 5.873 -3.745 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.554 4.891 -5.458 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.901 5.853 -4.882 1.00 0.00 H new ATOM 300 N GLY A 24 -3.757 7.445 -2.610 1.00 0.00 N ATOM 301 CA GLY A 24 -4.189 8.666 -1.976 1.00 0.00 C ATOM 302 C GLY A 24 -5.394 8.449 -1.089 1.00 0.00 C ATOM 303 O GLY A 24 -5.504 7.421 -0.418 1.00 0.00 O ATOM 0 H GLY A 24 -4.489 6.746 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.371 9.075 -1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.430 9.405 -2.740 1.00 0.00 H new ATOM 307 N VAL A 25 -6.300 9.411 -1.086 1.00 0.00 N ATOM 308 CA VAL A 25 -7.502 9.323 -0.274 1.00 0.00 C ATOM 309 C VAL A 25 -8.609 8.560 -0.993 1.00 0.00 C ATOM 310 O VAL A 25 -8.924 8.838 -2.149 1.00 0.00 O ATOM 311 CB VAL A 25 -8.016 10.720 0.143 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.062 11.362 1.139 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.202 11.624 -1.070 1.00 0.00 C ATOM 0 H VAL A 25 -6.226 10.265 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.228 8.774 0.627 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.988 10.591 0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.439 12.345 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.985 10.733 2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.078 11.468 0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.564 12.599 -0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.248 11.744 -1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.927 11.176 -1.750 1.00 0.00 H new ATOM 323 N GLY A 26 -9.196 7.603 -0.287 1.00 0.00 N ATOM 324 CA GLY A 26 -10.275 6.803 -0.842 1.00 0.00 C ATOM 325 C GLY A 26 -9.836 5.929 -2.001 1.00 0.00 C ATOM 326 O GLY A 26 -10.602 5.698 -2.935 1.00 0.00 O ATOM 0 H GLY A 26 -8.942 7.363 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.691 6.172 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.074 7.465 -1.177 1.00 0.00 H new ATOM 330 N ILE A 27 -8.610 5.428 -1.938 1.00 0.00 N ATOM 331 CA ILE A 27 -8.092 4.568 -2.989 1.00 0.00 C ATOM 332 C ILE A 27 -7.556 3.277 -2.388 1.00 0.00 C ATOM 333 O ILE A 27 -6.876 3.292 -1.365 1.00 0.00 O ATOM 334 CB ILE A 27 -6.971 5.253 -3.801 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.403 6.659 -4.232 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.608 4.413 -5.021 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.340 7.424 -4.990 1.00 0.00 C ATOM 0 H ILE A 27 -7.959 5.602 -1.173 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.918 4.354 -3.667 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.090 5.341 -3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.293 6.579 -4.856 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.684 7.229 -3.347 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.817 4.910 -5.582 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.262 3.431 -4.697 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.486 4.297 -5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.723 8.408 -5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.456 7.538 -4.362 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.074 6.878 -5.895 1.00 0.00 H new ATOM 349 N VAL A 28 -7.877 2.166 -3.027 1.00 0.00 N ATOM 350 CA VAL A 28 -7.442 0.853 -2.560 1.00 0.00 C ATOM 351 C VAL A 28 -6.087 0.482 -3.150 1.00 0.00 C ATOM 352 O VAL A 28 -5.296 -0.228 -2.527 1.00 0.00 O ATOM 353 CB VAL A 28 -8.473 -0.241 -2.905 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.769 -0.008 -2.145 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.733 -0.289 -4.405 1.00 0.00 C ATOM 0 H VAL A 28 -8.441 2.143 -3.877 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.352 0.915 -1.475 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.062 -1.204 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.486 -0.789 -2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.572 -0.032 -1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.180 0.964 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.463 -1.068 -4.623 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.120 0.674 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.802 -0.507 -4.929 1.00 0.00 H new ATOM 365 N ALA A 29 -5.823 0.974 -4.352 1.00 0.00 N ATOM 366 CA ALA A 29 -4.564 0.713 -5.024 1.00 0.00 C ATOM 367 C ALA A 29 -3.483 1.615 -4.455 1.00 0.00 C ATOM 368 O ALA A 29 -3.770 2.736 -4.038 1.00 0.00 O ATOM 369 CB ALA A 29 -4.707 0.926 -6.524 1.00 0.00 C ATOM 0 H ALA A 29 -6.469 1.559 -4.882 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.280 -0.326 -4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.753 0.726 -7.012 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.465 0.249 -6.917 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.005 1.956 -6.718 1.00 0.00 H new ATOM 375 N GLY A 30 -2.254 1.131 -4.428 1.00 0.00 N ATOM 376 CA GLY A 30 -1.170 1.925 -3.899 1.00 0.00 C ATOM 377 C GLY A 30 0.178 1.288 -4.135 1.00 0.00 C ATOM 378 O GLY A 30 0.371 0.570 -5.115 1.00 0.00 O ATOM 0 H GLY A 30 -1.988 0.205 -4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.188 2.913 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.318 2.070 -2.829 1.00 0.00 H new ATOM 382 N VAL A 31 1.110 1.544 -3.234 1.00 0.00 N ATOM 383 CA VAL A 31 2.449 0.997 -3.339 1.00 0.00 C ATOM 384 C VAL A 31 3.078 0.854 -1.951 1.00 0.00 C ATOM 385 O VAL A 31 2.904 1.725 -1.098 1.00 0.00 O ATOM 386 CB VAL A 31 3.336 1.892 -4.245 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.449 3.304 -3.686 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.715 1.282 -4.443 1.00 0.00 C ATOM 0 H VAL A 31 0.961 2.133 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 31 2.381 0.009 -3.793 1.00 0.00 H new ATOM 0 HB VAL A 31 2.850 1.952 -5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.077 3.906 -4.343 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.457 3.751 -3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.895 3.267 -2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.312 1.932 -5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.207 1.172 -3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.616 0.303 -4.913 1.00 0.00 H new ATOM 398 N CYS A 32 3.799 -0.243 -1.729 1.00 0.00 N ATOM 399 CA CYS A 32 4.454 -0.474 -0.442 1.00 0.00 C ATOM 400 C CYS A 32 5.424 0.666 -0.149 1.00 0.00 C ATOM 401 O CYS A 32 6.136 1.124 -1.048 1.00 0.00 O ATOM 402 CB CYS A 32 5.224 -1.798 -0.442 1.00 0.00 C ATOM 403 SG CYS A 32 4.286 -3.219 -1.093 1.00 0.00 S ATOM 0 H CYS A 32 3.944 -0.981 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 32 3.682 -0.520 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.131 -1.676 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.537 -2.022 0.578 1.00 0.00 H new ATOM 408 N VAL A 33 5.442 1.124 1.096 1.00 0.00 N ATOM 409 CA VAL A 33 6.322 2.216 1.494 1.00 0.00 C ATOM 410 C VAL A 33 7.790 1.809 1.414 1.00 0.00 C ATOM 411 O VAL A 33 8.080 0.649 1.048 1.00 0.00 O ATOM 412 CB VAL A 33 6.006 2.721 2.918 1.00 0.00 C ATOM 413 CG1 VAL A 33 4.644 3.391 2.954 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.071 1.584 3.927 1.00 0.00 C ATOM 415 OXT VAL A 33 8.656 2.665 1.682 1.00 0.00 O ATOM 0 H VAL A 33 4.858 0.757 1.847 1.00 0.00 H new ATOM 0 HA VAL A 33 6.140 3.028 0.790 1.00 0.00 H new ATOM 0 HB VAL A 33 6.761 3.457 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.437 3.741 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.637 4.238 2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.878 2.675 2.654 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.844 1.967 4.922 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.344 0.818 3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.072 1.152 3.924 1.00 0.00 H new TER 425 VAL A 33