USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -100:sc= -0.488 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 13 ASN : amide:sc= -0.0976 K(o=-0.098,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 14:sc= 1.11 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -0.71 (180deg=-2.03!) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.176 -7.294 8.746 1.00 1.00 N ATOM 16 CA ASP A 2 0.180 -6.355 9.240 1.00 1.00 C ATOM 17 C ASP A 2 0.177 -5.077 8.405 1.00 1.00 C ATOM 18 O ASP A 2 -0.861 -4.438 8.233 1.00 1.00 O ATOM 19 CB ASP A 2 0.454 -6.027 10.710 1.00 1.00 C ATOM 20 CG ASP A 2 -0.488 -4.974 11.262 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.715 -5.122 11.081 1.00 1.00 O ATOM 22 OD2 ASP A 2 0.001 -4.001 11.873 1.00 1.00 O ATOM 0 HA ASP A 2 -0.803 -6.818 9.156 1.00 1.00 H new ATOM 0 HB2 ASP A 2 0.363 -6.937 11.304 1.00 1.00 H new ATOM 0 HB3 ASP A 2 1.482 -5.679 10.815 1.00 1.00 H new ATOM 27 N CYS A 3 1.347 -4.711 7.890 1.00 1.00 N ATOM 28 CA CYS A 3 1.481 -3.508 7.074 1.00 1.00 C ATOM 29 C CYS A 3 0.497 -3.506 5.914 1.00 1.00 C ATOM 30 O CYS A 3 -0.169 -4.507 5.647 1.00 1.00 O ATOM 31 CB CYS A 3 2.898 -3.370 6.543 1.00 1.00 C ATOM 32 SG CYS A 3 3.619 -4.919 5.914 1.00 1.00 S ATOM 0 H CYS A 3 2.215 -5.229 8.023 1.00 1.00 H new ATOM 0 HA CYS A 3 1.256 -2.657 7.717 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.903 -2.630 5.743 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.535 -2.983 7.338 1.00 1.00 H new ATOM 37 N GLY A 4 0.394 -2.358 5.247 1.00 1.00 N ATOM 38 CA GLY A 4 -0.513 -2.199 4.146 1.00 1.00 C ATOM 39 C GLY A 4 -0.582 -3.396 3.218 1.00 1.00 C ATOM 40 O GLY A 4 0.254 -4.297 3.278 1.00 1.00 O ATOM 0 H GLY A 4 0.940 -1.524 5.464 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.510 -2.000 4.538 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.216 -1.323 3.569 1.00 1.00 H new ATOM 44 N LYS A 5 -1.581 -3.386 2.347 1.00 1.00 N ATOM 45 CA LYS A 5 -1.777 -4.456 1.378 1.00 1.00 C ATOM 46 C LYS A 5 -2.224 -3.885 0.039 1.00 1.00 C ATOM 47 O LYS A 5 -2.471 -2.690 -0.081 1.00 1.00 O ATOM 48 CB LYS A 5 -2.811 -5.465 1.878 1.00 1.00 C ATOM 49 CG LYS A 5 -2.736 -5.744 3.359 1.00 1.00 C ATOM 50 CD LYS A 5 -4.058 -6.266 3.899 1.00 1.00 C ATOM 51 CE LYS A 5 -4.441 -7.587 3.253 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.392 -8.363 4.096 1.00 1.00 N ATOM 0 H LYS A 5 -2.275 -2.641 2.292 1.00 1.00 H new ATOM 0 HA LYS A 5 -0.824 -4.969 1.249 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -3.808 -5.095 1.639 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -2.680 -6.402 1.336 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -1.950 -6.474 3.553 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.461 -4.831 3.888 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.985 -6.395 4.979 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.842 -5.531 3.718 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.891 -7.397 2.279 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -3.543 -8.180 3.079 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -5.628 -9.257 3.620 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -4.953 -8.566 5.017 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.260 -7.808 4.241 1.00 1.00 H new ATOM 66 N LEU A 6 -2.327 -4.744 -0.966 1.00 1.00 N ATOM 67 CA LEU A 6 -2.743 -4.317 -2.303 1.00 1.00 C ATOM 68 C LEU A 6 -3.947 -3.372 -2.246 1.00 1.00 C ATOM 69 O LEU A 6 -5.091 -3.819 -2.170 1.00 1.00 O ATOM 70 CB LEU A 6 -3.077 -5.537 -3.165 1.00 1.00 C ATOM 71 CG LEU A 6 -2.213 -5.701 -4.416 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.523 -7.018 -5.110 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.426 -4.532 -5.366 1.00 1.00 C ATOM 0 H LEU A 6 -2.129 -5.741 -0.885 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.912 -3.772 -2.750 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -2.978 -6.434 -2.553 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.122 -5.473 -3.469 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.166 -5.712 -4.113 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.899 -7.117 -5.998 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.320 -7.845 -4.429 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.573 -7.038 -5.401 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.804 -4.664 -6.251 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.474 -4.490 -5.662 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.153 -3.603 -4.866 1.00 1.00 H new ATOM 85 N PHE A 7 -3.680 -2.062 -2.292 1.00 1.00 N ATOM 86 CA PHE A 7 -4.754 -1.053 -2.254 1.00 1.00 C ATOM 87 C PHE A 7 -5.335 -0.889 -0.849 1.00 1.00 C ATOM 88 O PHE A 7 -6.263 -0.105 -0.645 1.00 1.00 O ATOM 89 CB PHE A 7 -5.875 -1.427 -3.230 1.00 1.00 C ATOM 90 CG PHE A 7 -5.375 -1.934 -4.554 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.349 -1.281 -5.217 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.933 -3.062 -5.134 1.00 1.00 C ATOM 93 CE1 PHE A 7 -3.888 -1.744 -6.435 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.477 -3.529 -6.351 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.452 -2.870 -7.003 1.00 1.00 C ATOM 0 H PHE A 7 -2.739 -1.674 -2.355 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.311 -0.102 -2.551 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.504 -2.190 -2.772 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.505 -0.554 -3.399 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -3.904 -0.400 -4.777 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.734 -3.582 -4.629 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.088 -1.226 -6.942 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.921 -4.409 -6.793 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.093 -3.234 -7.954 1.00 1.00 H new ATOM 105 N SER A 8 -4.795 -1.626 0.115 1.00 1.00 N ATOM 106 CA SER A 8 -5.272 -1.552 1.490 1.00 1.00 C ATOM 107 C SER A 8 -4.892 -0.230 2.144 1.00 1.00 C ATOM 108 O SER A 8 -4.030 -0.185 3.023 1.00 1.00 O ATOM 109 CB SER A 8 -4.721 -2.724 2.299 1.00 1.00 C ATOM 110 OG SER A 8 -5.712 -3.716 2.504 1.00 1.00 O ATOM 0 H SER A 8 -4.027 -2.281 -0.031 1.00 1.00 H new ATOM 0 HA SER A 8 -6.360 -1.610 1.472 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.869 -3.160 1.778 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.357 -2.365 3.262 1.00 1.00 H new ATOM 0 HG SER A 8 -6.087 -3.622 3.404 1.00 1.00 H new ATOM 116 N GLY A 9 -5.556 0.838 1.713 1.00 1.00 N ATOM 117 CA GLY A 9 -5.307 2.169 2.259 1.00 1.00 C ATOM 118 C GLY A 9 -3.873 2.388 2.706 1.00 1.00 C ATOM 119 O GLY A 9 -2.938 1.843 2.120 1.00 1.00 O ATOM 0 H GLY A 9 -6.271 0.808 0.987 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.561 2.914 1.505 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.972 2.334 3.107 1.00 1.00 H new ATOM 123 N CYS A 10 -3.708 3.187 3.754 1.00 1.00 N ATOM 124 CA CYS A 10 -2.390 3.484 4.299 1.00 1.00 C ATOM 125 C CYS A 10 -2.500 3.995 5.735 1.00 1.00 C ATOM 126 O CYS A 10 -2.549 5.202 5.973 1.00 1.00 O ATOM 127 CB CYS A 10 -1.669 4.512 3.423 1.00 1.00 C ATOM 128 SG CYS A 10 -0.131 3.893 2.667 1.00 1.00 S ATOM 0 H CYS A 10 -4.477 3.643 4.245 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.809 2.562 4.307 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.345 4.838 2.632 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.437 5.390 4.026 1.00 1.00 H new ATOM 133 N ASP A 11 -2.544 3.065 6.686 1.00 1.00 N ATOM 134 CA ASP A 11 -2.654 3.415 8.100 1.00 1.00 C ATOM 135 C ASP A 11 -1.367 4.053 8.618 1.00 1.00 C ATOM 136 O ASP A 11 -0.479 4.404 7.842 1.00 1.00 O ATOM 137 CB ASP A 11 -2.988 2.171 8.927 1.00 1.00 C ATOM 138 CG ASP A 11 -3.997 2.459 10.022 1.00 1.00 C ATOM 139 OD1 ASP A 11 -3.917 3.546 10.632 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.867 1.597 10.268 1.00 1.00 O ATOM 0 H ASP A 11 -2.505 2.062 6.503 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.458 4.144 8.202 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -3.381 1.396 8.269 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.074 1.778 9.373 1.00 1.00 H new ATOM 145 N THR A 12 -1.277 4.202 9.938 1.00 1.00 N ATOM 146 CA THR A 12 -0.105 4.799 10.566 1.00 1.00 C ATOM 147 C THR A 12 1.106 3.877 10.464 1.00 1.00 C ATOM 148 O THR A 12 1.920 4.004 9.550 1.00 1.00 O ATOM 149 CB THR A 12 -0.400 5.131 12.032 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.454 4.324 12.526 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.788 6.577 12.251 1.00 1.00 C ATOM 0 H THR A 12 -2.005 3.916 10.593 1.00 1.00 H new ATOM 0 HA THR A 12 0.130 5.721 10.035 1.00 1.00 H new ATOM 0 HB THR A 12 0.530 4.936 12.566 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.627 4.550 13.464 1.00 1.00 H new ATOM 0 HG21 THR A 12 -0.983 6.745 13.310 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.025 7.225 11.925 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.686 6.804 11.676 1.00 1.00 H new ATOM 159 N ASN A 13 1.216 2.951 11.404 1.00 1.00 N ATOM 160 CA ASN A 13 2.325 2.004 11.423 1.00 1.00 C ATOM 161 C ASN A 13 2.273 1.094 10.201 1.00 1.00 C ATOM 162 O ASN A 13 3.189 1.087 9.378 1.00 1.00 O ATOM 163 CB ASN A 13 2.288 1.165 12.701 1.00 1.00 C ATOM 164 CG ASN A 13 3.668 0.714 13.138 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.679 1.142 12.581 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.717 -0.156 14.140 1.00 1.00 N ATOM 0 H ASN A 13 0.549 2.833 12.167 1.00 1.00 H new ATOM 0 HA ASN A 13 3.257 2.569 11.399 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.829 1.746 13.501 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.657 0.291 12.540 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.618 -0.496 14.477 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.854 -0.484 14.573 1.00 1.00 H new ATOM 173 N ALA A 14 1.189 0.334 10.086 1.00 1.00 N ATOM 174 CA ALA A 14 0.992 -0.578 8.965 1.00 1.00 C ATOM 175 C ALA A 14 0.710 0.174 7.662 1.00 1.00 C ATOM 176 O ALA A 14 0.089 -0.373 6.746 1.00 1.00 O ATOM 177 CB ALA A 14 -0.146 -1.539 9.274 1.00 1.00 C ATOM 0 H ALA A 14 0.426 0.332 10.763 1.00 1.00 H new ATOM 0 HA ALA A 14 1.916 -1.140 8.825 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.288 -2.217 8.433 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.096 -2.115 10.167 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.063 -0.975 9.444 1.00 1.00 H new ATOM 183 N ASP A 15 1.159 1.430 7.588 1.00 1.00 N ATOM 184 CA ASP A 15 0.940 2.274 6.413 1.00 1.00 C ATOM 185 C ASP A 15 1.065 1.491 5.112 1.00 1.00 C ATOM 186 O ASP A 15 0.143 1.487 4.298 1.00 1.00 O ATOM 187 CB ASP A 15 1.937 3.435 6.407 1.00 1.00 C ATOM 188 CG ASP A 15 1.348 4.705 5.826 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.153 4.696 5.463 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.083 5.711 5.732 1.00 1.00 O ATOM 0 H ASP A 15 1.681 1.887 8.336 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.079 2.657 6.476 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.272 3.627 7.426 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.817 3.150 5.831 1.00 1.00 H new ATOM 195 N CYS A 16 2.199 0.831 4.911 1.00 1.00 N ATOM 196 CA CYS A 16 2.397 0.062 3.692 1.00 1.00 C ATOM 197 C CYS A 16 3.721 -0.685 3.692 1.00 1.00 C ATOM 198 O CYS A 16 4.792 -0.091 3.823 1.00 1.00 O ATOM 199 CB CYS A 16 2.325 0.981 2.479 1.00 1.00 C ATOM 200 SG CYS A 16 1.473 0.265 1.039 1.00 1.00 S ATOM 0 H CYS A 16 2.982 0.813 5.564 1.00 1.00 H new ATOM 0 HA CYS A 16 1.600 -0.680 3.644 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.816 1.901 2.766 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.338 1.255 2.186 1.00 1.00 H new ATOM 205 N CYS A 17 3.626 -1.994 3.527 1.00 1.00 N ATOM 206 CA CYS A 17 4.807 -2.861 3.487 1.00 1.00 C ATOM 207 C CYS A 17 5.851 -2.317 2.514 1.00 1.00 C ATOM 208 O CYS A 17 5.536 -1.520 1.631 1.00 1.00 O ATOM 209 CB CYS A 17 4.424 -4.284 3.072 1.00 1.00 C ATOM 210 SG CYS A 17 3.008 -4.976 3.982 1.00 1.00 S ATOM 0 H CYS A 17 2.740 -2.488 3.417 1.00 1.00 H new ATOM 0 HA CYS A 17 5.231 -2.882 4.491 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.194 -4.289 2.007 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.286 -4.936 3.215 1.00 1.00 H new ATOM 215 N GLU A 18 7.095 -2.752 2.686 1.00 1.00 N ATOM 216 CA GLU A 18 8.191 -2.312 1.832 1.00 1.00 C ATOM 217 C GLU A 18 8.081 -2.888 0.416 1.00 1.00 C ATOM 218 O GLU A 18 8.991 -3.571 -0.055 1.00 1.00 O ATOM 219 CB GLU A 18 9.531 -2.710 2.455 1.00 1.00 C ATOM 220 CG GLU A 18 9.764 -4.213 2.493 1.00 1.00 C ATOM 221 CD GLU A 18 9.687 -4.780 3.897 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.976 -4.191 4.738 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.338 -5.814 4.156 1.00 1.00 O ATOM 0 H GLU A 18 7.370 -3.412 3.413 1.00 1.00 H new ATOM 0 HA GLU A 18 8.131 -1.227 1.752 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.337 -2.240 1.892 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.581 -2.318 3.471 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.024 -4.708 1.864 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.743 -4.436 2.068 1.00 1.00 H new ATOM 230 N GLY A 19 6.973 -2.603 -0.264 1.00 1.00 N ATOM 231 CA GLY A 19 6.787 -3.094 -1.616 1.00 1.00 C ATOM 232 C GLY A 19 5.954 -2.142 -2.446 1.00 1.00 C ATOM 233 O GLY A 19 6.452 -1.517 -3.382 1.00 1.00 O ATOM 0 H GLY A 19 6.202 -2.041 0.098 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.759 -3.235 -2.089 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.303 -4.070 -1.586 1.00 1.00 H new ATOM 237 N TYR A 20 4.684 -2.025 -2.087 1.00 1.00 N ATOM 238 CA TYR A 20 3.767 -1.138 -2.782 1.00 1.00 C ATOM 239 C TYR A 20 3.940 0.301 -2.300 1.00 1.00 C ATOM 240 O TYR A 20 4.670 0.560 -1.343 1.00 1.00 O ATOM 241 CB TYR A 20 2.310 -1.590 -2.602 1.00 1.00 C ATOM 242 CG TYR A 20 2.065 -2.628 -1.525 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.485 -2.432 -0.217 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.396 -3.808 -1.828 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.249 -3.383 0.757 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.154 -4.762 -0.859 1.00 1.00 C ATOM 247 CZ TYR A 20 1.583 -4.545 0.432 1.00 1.00 C ATOM 248 OH TYR A 20 1.345 -5.493 1.400 1.00 1.00 O ATOM 0 H TYR A 20 4.264 -2.538 -1.312 1.00 1.00 H new ATOM 0 HA TYR A 20 4.005 -1.182 -3.845 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.703 -0.713 -2.378 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.954 -1.990 -3.552 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.005 -1.522 0.044 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.059 -3.982 -2.839 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.585 -3.216 1.770 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.632 -5.673 -1.112 1.00 1.00 H new ATOM 0 HH TYR A 20 1.502 -5.103 2.285 1.00 1.00 H new ATOM 258 N VAL A 21 3.271 1.236 -2.971 1.00 1.00 N ATOM 259 CA VAL A 21 3.362 2.647 -2.610 1.00 1.00 C ATOM 260 C VAL A 21 2.326 3.013 -1.554 1.00 1.00 C ATOM 261 O VAL A 21 1.509 2.181 -1.161 1.00 1.00 O ATOM 262 CB VAL A 21 3.167 3.555 -3.839 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.371 3.470 -4.763 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.890 3.185 -4.579 1.00 1.00 C ATOM 0 H VAL A 21 2.662 1.042 -3.766 1.00 1.00 H new ATOM 0 HA VAL A 21 4.361 2.805 -2.205 1.00 1.00 H new ATOM 0 HB VAL A 21 3.075 4.585 -3.495 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.214 4.118 -5.625 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.265 3.789 -4.227 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.499 2.442 -5.101 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.769 3.837 -5.444 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.949 2.149 -4.911 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.036 3.304 -3.913 1.00 1.00 H new ATOM 274 N CYS A 22 2.361 4.262 -1.097 1.00 1.00 N ATOM 275 CA CYS A 22 1.417 4.726 -0.086 1.00 1.00 C ATOM 276 C CYS A 22 0.528 5.836 -0.630 1.00 1.00 C ATOM 277 O CYS A 22 0.079 6.710 0.112 1.00 1.00 O ATOM 278 CB CYS A 22 2.157 5.207 1.163 1.00 1.00 C ATOM 279 SG CYS A 22 1.071 5.528 2.592 1.00 1.00 S ATOM 0 H CYS A 22 3.029 4.967 -1.409 1.00 1.00 H new ATOM 0 HA CYS A 22 0.781 3.883 0.185 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.898 4.459 1.444 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.701 6.120 0.921 1.00 1.00 H new ATOM 284 N ARG A 23 0.265 5.779 -1.926 1.00 1.00 N ATOM 285 CA ARG A 23 -0.590 6.763 -2.578 1.00 1.00 C ATOM 286 C ARG A 23 -2.039 6.562 -2.129 1.00 1.00 C ATOM 287 O ARG A 23 -2.279 6.075 -1.025 1.00 1.00 O ATOM 288 CB ARG A 23 -0.458 6.643 -4.095 1.00 1.00 C ATOM 289 CG ARG A 23 0.902 7.078 -4.607 1.00 1.00 C ATOM 290 CD ARG A 23 0.951 7.072 -6.124 1.00 1.00 C ATOM 291 NE ARG A 23 2.159 7.713 -6.637 1.00 1.00 N ATOM 292 CZ ARG A 23 2.362 9.029 -6.624 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.442 9.845 -6.125 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.489 9.530 -7.110 1.00 1.00 N ATOM 0 H ARG A 23 0.632 5.060 -2.550 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.279 7.768 -2.291 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.637 5.609 -4.389 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.230 7.248 -4.571 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.128 8.078 -4.238 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.670 6.412 -4.214 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.906 6.044 -6.484 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.074 7.586 -6.517 1.00 1.00 H new ATOM 0 HE ARG A 23 2.890 7.118 -7.028 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.573 9.465 -5.749 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.603 10.852 -6.118 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.200 8.908 -7.494 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.645 10.538 -7.100 1.00 1.00 H new ATOM 308 N LEU A 24 -3.006 6.916 -2.979 1.00 1.00 N ATOM 309 CA LEU A 24 -4.415 6.737 -2.635 1.00 1.00 C ATOM 310 C LEU A 24 -4.652 5.326 -2.096 1.00 1.00 C ATOM 311 O LEU A 24 -5.546 5.098 -1.281 1.00 1.00 O ATOM 312 CB LEU A 24 -5.300 6.987 -3.858 1.00 1.00 C ATOM 313 CG LEU A 24 -5.031 8.301 -4.595 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.129 8.065 -5.797 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.339 8.948 -5.027 1.00 1.00 C ATOM 0 H LEU A 24 -2.841 7.323 -3.899 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.677 7.459 -1.862 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.168 6.162 -4.558 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.343 6.973 -3.542 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.521 8.980 -3.912 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.949 9.011 -6.308 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.179 7.647 -5.463 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.611 7.368 -6.482 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.128 9.881 -5.549 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.876 8.273 -5.693 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.951 9.154 -4.149 1.00 1.00 H new ATOM 327 N TRP A 25 -3.825 4.390 -2.554 1.00 1.00 N ATOM 328 CA TRP A 25 -3.908 3.000 -2.126 1.00 1.00 C ATOM 329 C TRP A 25 -2.525 2.427 -1.910 1.00 1.00 C ATOM 330 O TRP A 25 -1.517 3.034 -2.269 1.00 1.00 O ATOM 331 CB TRP A 25 -4.601 2.121 -3.175 1.00 1.00 C ATOM 332 CG TRP A 25 -4.650 2.713 -4.551 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.595 2.854 -5.404 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.795 3.229 -5.238 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.010 3.413 -6.585 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.357 3.660 -6.507 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.146 3.368 -4.908 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.225 4.219 -7.443 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -8.004 3.924 -5.838 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.541 4.343 -7.092 1.00 1.00 C ATOM 0 H TRP A 25 -3.083 4.574 -3.229 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.484 2.997 -1.201 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.085 1.162 -3.224 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.620 1.918 -2.844 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.578 2.566 -5.181 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.415 3.612 -7.389 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.513 3.047 -3.944 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.871 4.543 -8.411 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -9.050 4.037 -5.594 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.238 4.773 -7.796 1.00 1.00 H new ATOM 351 N CYS A 26 -2.499 1.218 -1.381 1.00 1.00 N ATOM 352 CA CYS A 26 -1.260 0.509 -1.181 1.00 1.00 C ATOM 353 C CYS A 26 -1.006 -0.342 -2.420 1.00 1.00 C ATOM 354 O CYS A 26 -0.851 -1.561 -2.343 1.00 1.00 O ATOM 355 CB CYS A 26 -1.327 -0.353 0.076 1.00 1.00 C ATOM 356 SG CYS A 26 -0.493 0.373 1.523 1.00 1.00 S ATOM 0 H CYS A 26 -3.330 0.708 -1.082 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.439 1.212 -1.039 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.373 -0.532 0.325 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -0.880 -1.324 -0.138 1.00 1.00 H new ATOM 361 N LYS A 27 -1.031 0.330 -3.568 1.00 1.00 N ATOM 362 CA LYS A 27 -0.843 -0.300 -4.870 1.00 1.00 C ATOM 363 C LYS A 27 0.610 -0.715 -5.091 1.00 1.00 C ATOM 364 O LYS A 27 1.534 -0.035 -4.646 1.00 1.00 O ATOM 365 CB LYS A 27 -1.306 0.664 -5.969 1.00 1.00 C ATOM 366 CG LYS A 27 -0.943 0.239 -7.384 1.00 1.00 C ATOM 367 CD LYS A 27 -0.199 1.345 -8.125 1.00 1.00 C ATOM 368 CE LYS A 27 -0.797 1.622 -9.500 1.00 1.00 C ATOM 369 NZ LYS A 27 -2.281 1.499 -9.510 1.00 1.00 N ATOM 0 H LYS A 27 -1.184 1.337 -3.620 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.443 -1.209 -4.906 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.388 0.774 -5.904 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.874 1.646 -5.777 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.324 -0.657 -7.348 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.849 -0.021 -7.931 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.223 2.258 -7.530 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.848 1.064 -8.236 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.516 2.626 -9.820 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.373 0.927 -10.224 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.671 2.064 -10.292 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.546 0.501 -9.638 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.664 1.846 -8.608 1.00 1.00 H new ATOM 383 N LEU A 28 0.803 -1.820 -5.806 1.00 1.00 N ATOM 384 CA LEU A 28 2.142 -2.311 -6.112 1.00 1.00 C ATOM 385 C LEU A 28 2.930 -1.274 -6.898 1.00 1.00 C ATOM 386 O LEU A 28 2.361 -0.388 -7.534 1.00 1.00 O ATOM 387 CB LEU A 28 2.059 -3.618 -6.906 1.00 1.00 C ATOM 388 CG LEU A 28 2.144 -4.892 -6.064 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.753 -5.368 -5.675 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.889 -5.982 -6.821 1.00 1.00 C ATOM 0 H LEU A 28 0.048 -2.392 -6.184 1.00 1.00 H new ATOM 0 HA LEU A 28 2.660 -2.499 -5.171 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.121 -3.629 -7.461 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.864 -3.631 -7.640 1.00 1.00 H new ATOM 0 HG LEU A 28 2.697 -4.666 -5.152 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.833 -6.275 -5.076 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.252 -4.593 -5.094 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.175 -5.577 -6.575 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.940 -6.881 -6.207 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.363 -6.205 -7.749 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.899 -5.641 -7.050 1.00 1.00 H new ATOM 402 N ASP A 29 4.243 -1.395 -6.837 1.00 1.00 N ATOM 403 CA ASP A 29 5.136 -0.476 -7.533 1.00 1.00 C ATOM 404 C ASP A 29 4.982 -0.604 -9.046 1.00 1.00 C ATOM 405 O ASP A 29 5.854 -1.147 -9.725 1.00 1.00 O ATOM 406 CB ASP A 29 6.588 -0.741 -7.130 1.00 1.00 C ATOM 407 CG ASP A 29 7.446 0.507 -7.206 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.152 1.379 -8.051 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.411 0.613 -6.420 1.00 1.00 O ATOM 0 H ASP A 29 4.721 -2.125 -6.309 1.00 1.00 H new ATOM 0 HA ASP A 29 4.866 0.540 -7.246 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.614 -1.135 -6.114 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.009 -1.508 -7.780 1.00 1.00 H new