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 -150:sc= -1 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0648 USER MOD Single : A 13 ASN : amide:sc= -0.205 K(o=-0.21,f=-2.4!) USER MOD Single : A 20 TYR OH : rot 86:sc= 0.653 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.368 (180deg=-1.19!) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.771 -8.464 9.152 1.00 1.00 N ATOM 16 CA ASP A 2 0.712 -8.358 8.159 1.00 1.00 C ATOM 17 C ASP A 2 0.819 -7.043 7.391 1.00 1.00 C ATOM 18 O ASP A 2 0.669 -7.018 6.169 1.00 1.00 O ATOM 19 CB ASP A 2 -0.655 -8.464 8.839 1.00 1.00 C ATOM 20 CG ASP A 2 -1.807 -8.260 7.873 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.681 -8.675 6.702 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.835 -7.685 8.289 1.00 1.00 O ATOM 0 HA ASP A 2 0.821 -9.178 7.449 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.748 -9.444 9.307 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.718 -7.723 9.635 1.00 1.00 H new ATOM 27 N CYS A 3 1.080 -5.958 8.122 1.00 1.00 N ATOM 28 CA CYS A 3 1.214 -4.620 7.537 1.00 1.00 C ATOM 29 C CYS A 3 0.154 -4.342 6.474 1.00 1.00 C ATOM 30 O CYS A 3 -0.735 -5.158 6.231 1.00 1.00 O ATOM 31 CB CYS A 3 2.608 -4.417 6.949 1.00 1.00 C ATOM 32 SG CYS A 3 3.125 -5.691 5.754 1.00 1.00 S ATOM 0 H CYS A 3 1.204 -5.980 9.134 1.00 1.00 H new ATOM 0 HA CYS A 3 1.062 -3.909 8.349 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.642 -3.444 6.459 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.331 -4.389 7.765 1.00 1.00 H new ATOM 37 N GLY A 4 0.239 -3.163 5.865 1.00 1.00 N ATOM 38 CA GLY A 4 -0.711 -2.770 4.868 1.00 1.00 C ATOM 39 C GLY A 4 -0.958 -3.833 3.811 1.00 1.00 C ATOM 40 O GLY A 4 -0.299 -4.873 3.798 1.00 1.00 O ATOM 0 H GLY A 4 0.964 -2.471 6.056 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.656 -2.526 5.354 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.359 -1.860 4.381 1.00 1.00 H new ATOM 44 N LYS A 5 -1.906 -3.563 2.917 1.00 1.00 N ATOM 45 CA LYS A 5 -2.239 -4.493 1.843 1.00 1.00 C ATOM 46 C LYS A 5 -2.413 -3.752 0.520 1.00 1.00 C ATOM 47 O LYS A 5 -2.414 -2.525 0.484 1.00 1.00 O ATOM 48 CB LYS A 5 -3.517 -5.260 2.178 1.00 1.00 C ATOM 49 CG LYS A 5 -3.557 -5.784 3.599 1.00 1.00 C ATOM 50 CD LYS A 5 -3.986 -7.241 3.650 1.00 1.00 C ATOM 51 CE LYS A 5 -2.945 -8.151 3.019 1.00 1.00 C ATOM 52 NZ LYS A 5 -3.550 -9.407 2.493 1.00 1.00 N ATOM 0 H LYS A 5 -2.458 -2.705 2.916 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.416 -5.200 1.742 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.375 -4.607 2.016 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.619 -6.098 1.488 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.572 -5.679 4.053 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -4.246 -5.181 4.190 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.149 -7.537 4.686 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.937 -7.360 3.131 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -2.444 -7.622 2.208 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -2.182 -8.397 3.758 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -2.807 -10.000 2.071 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -4.006 -9.925 3.271 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -4.260 -9.174 1.769 1.00 1.00 H new ATOM 66 N LEU A 6 -2.561 -4.507 -0.565 1.00 1.00 N ATOM 67 CA LEU A 6 -2.734 -3.921 -1.892 1.00 1.00 C ATOM 68 C LEU A 6 -3.992 -3.057 -1.956 1.00 1.00 C ATOM 69 O LEU A 6 -5.101 -3.549 -1.747 1.00 1.00 O ATOM 70 CB LEU A 6 -2.811 -5.026 -2.948 1.00 1.00 C ATOM 71 CG LEU A 6 -1.462 -5.508 -3.487 1.00 1.00 C ATOM 72 CD1 LEU A 6 -0.867 -4.478 -4.432 1.00 1.00 C ATOM 73 CD2 LEU A 6 -0.502 -5.805 -2.343 1.00 1.00 C ATOM 0 H LEU A 6 -2.565 -5.527 -0.552 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.872 -3.285 -2.093 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.339 -5.879 -2.521 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.411 -4.666 -3.784 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.625 -6.431 -4.044 1.00 1.00 H new ATOM 0 HD11 LEU A 6 0.092 -4.838 -4.805 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.546 -4.318 -5.270 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.720 -3.538 -3.900 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.451 -6.146 -2.747 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.344 -4.900 -1.756 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.925 -6.582 -1.706 1.00 1.00 H new ATOM 85 N PHE A 7 -3.816 -1.766 -2.249 1.00 1.00 N ATOM 86 CA PHE A 7 -4.955 -0.836 -2.340 1.00 1.00 C ATOM 87 C PHE A 7 -5.540 -0.517 -0.963 1.00 1.00 C ATOM 88 O PHE A 7 -6.454 0.299 -0.847 1.00 1.00 O ATOM 89 CB PHE A 7 -6.049 -1.424 -3.238 1.00 1.00 C ATOM 90 CG PHE A 7 -5.521 -2.056 -4.494 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.590 -1.395 -5.279 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.957 -3.310 -4.890 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.102 -1.974 -6.436 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.473 -3.894 -6.046 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.545 -3.225 -6.819 1.00 1.00 C ATOM 0 H PHE A 7 -2.907 -1.340 -2.427 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.583 0.093 -2.773 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.609 -2.170 -2.674 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.751 -0.634 -3.506 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.241 -0.416 -4.984 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.683 -3.837 -4.289 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.376 -1.449 -7.039 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.820 -4.872 -6.344 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.166 -3.679 -7.722 1.00 1.00 H new ATOM 105 N SER A 8 -5.019 -1.163 0.076 1.00 1.00 N ATOM 106 CA SER A 8 -5.503 -0.941 1.433 1.00 1.00 C ATOM 107 C SER A 8 -5.098 0.429 1.954 1.00 1.00 C ATOM 108 O SER A 8 -4.269 0.540 2.858 1.00 1.00 O ATOM 109 CB SER A 8 -4.981 -2.034 2.363 1.00 1.00 C ATOM 110 OG SER A 8 -5.921 -3.087 2.492 1.00 1.00 O ATOM 0 H SER A 8 -4.263 -1.843 0.004 1.00 1.00 H new ATOM 0 HA SER A 8 -6.592 -0.979 1.409 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.041 -2.427 1.975 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.769 -1.610 3.344 1.00 1.00 H new ATOM 0 HG SER A 8 -5.830 -3.500 3.376 1.00 1.00 H new ATOM 116 N GLY A 9 -5.707 1.463 1.385 1.00 1.00 N ATOM 117 CA GLY A 9 -5.427 2.836 1.794 1.00 1.00 C ATOM 118 C GLY A 9 -4.017 3.038 2.317 1.00 1.00 C ATOM 119 O GLY A 9 -3.068 2.422 1.833 1.00 1.00 O ATOM 0 H GLY A 9 -6.398 1.378 0.639 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.589 3.500 0.945 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.138 3.128 2.567 1.00 1.00 H new ATOM 123 N CYS A 10 -3.891 3.902 3.313 1.00 1.00 N ATOM 124 CA CYS A 10 -2.604 4.193 3.923 1.00 1.00 C ATOM 125 C CYS A 10 -2.742 4.359 5.435 1.00 1.00 C ATOM 126 O CYS A 10 -3.012 5.455 5.927 1.00 1.00 O ATOM 127 CB CYS A 10 -1.993 5.453 3.306 1.00 1.00 C ATOM 128 SG CYS A 10 -0.947 5.132 1.849 1.00 1.00 S ATOM 0 H CYS A 10 -4.672 4.417 3.718 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.940 3.350 3.731 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.797 6.132 3.021 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.397 5.964 4.063 1.00 1.00 H new ATOM 133 N ASP A 11 -2.562 3.261 6.166 1.00 1.00 N ATOM 134 CA ASP A 11 -2.672 3.280 7.623 1.00 1.00 C ATOM 135 C ASP A 11 -1.509 4.038 8.258 1.00 1.00 C ATOM 136 O ASP A 11 -0.670 4.608 7.561 1.00 1.00 O ATOM 137 CB ASP A 11 -2.725 1.852 8.174 1.00 1.00 C ATOM 138 CG ASP A 11 -3.655 0.957 7.378 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.827 1.344 7.183 1.00 1.00 O ATOM 140 OD2 ASP A 11 -3.213 -0.129 6.951 1.00 1.00 O ATOM 0 H ASP A 11 -2.339 2.346 5.773 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.597 3.797 7.878 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -1.722 1.426 8.167 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.053 1.879 9.213 1.00 1.00 H new ATOM 145 N THR A 12 -1.473 4.047 9.589 1.00 1.00 N ATOM 146 CA THR A 12 -0.423 4.738 10.327 1.00 1.00 C ATOM 147 C THR A 12 0.927 4.027 10.192 1.00 1.00 C ATOM 148 O THR A 12 1.659 4.249 9.227 1.00 1.00 O ATOM 149 CB THR A 12 -0.819 4.879 11.801 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.658 3.809 12.202 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.547 6.170 12.104 1.00 1.00 C ATOM 0 H THR A 12 -2.163 3.581 10.178 1.00 1.00 H new ATOM 0 HA THR A 12 -0.309 5.732 9.895 1.00 1.00 H new ATOM 0 HB THR A 12 0.121 4.871 12.353 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.898 3.917 13.146 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.798 6.206 13.164 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.907 7.016 11.854 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.461 6.220 11.513 1.00 1.00 H new ATOM 159 N ASN A 13 1.255 3.183 11.167 1.00 1.00 N ATOM 160 CA ASN A 13 2.519 2.451 11.162 1.00 1.00 C ATOM 161 C ASN A 13 2.540 1.385 10.071 1.00 1.00 C ATOM 162 O ASN A 13 3.297 1.487 9.106 1.00 1.00 O ATOM 163 CB ASN A 13 2.759 1.802 12.526 1.00 1.00 C ATOM 164 CG ASN A 13 4.231 1.737 12.884 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.056 2.439 12.299 1.00 1.00 O ATOM 166 ND2 ASN A 13 4.568 0.891 13.851 1.00 1.00 N ATOM 0 H ASN A 13 0.661 2.989 11.973 1.00 1.00 H new ATOM 0 HA ASN A 13 3.316 3.165 10.955 1.00 1.00 H new ATOM 0 HB2 ASN A 13 2.226 2.365 13.292 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.343 0.794 12.524 1.00 1.00 H new ATOM 0 HD21 ASN A 13 5.544 0.804 14.136 1.00 1.00 H new ATOM 0 HD22 ASN A 13 3.851 0.328 14.309 1.00 1.00 H new ATOM 173 N ALA A 14 1.701 0.366 10.228 1.00 1.00 N ATOM 174 CA ALA A 14 1.614 -0.721 9.258 1.00 1.00 C ATOM 175 C ALA A 14 0.967 -0.262 7.952 1.00 1.00 C ATOM 176 O ALA A 14 0.382 -1.071 7.224 1.00 1.00 O ATOM 177 CB ALA A 14 0.841 -1.891 9.850 1.00 1.00 C ATOM 0 H ALA A 14 1.068 0.270 11.022 1.00 1.00 H new ATOM 0 HA ALA A 14 2.629 -1.043 9.026 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.782 -2.696 9.118 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.352 -2.250 10.744 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.166 -1.566 10.113 1.00 1.00 H new ATOM 183 N ASP A 15 1.074 1.039 7.664 1.00 1.00 N ATOM 184 CA ASP A 15 0.497 1.626 6.456 1.00 1.00 C ATOM 185 C ASP A 15 0.645 0.695 5.263 1.00 1.00 C ATOM 186 O ASP A 15 -0.300 0.497 4.501 1.00 1.00 O ATOM 187 CB ASP A 15 1.176 2.962 6.152 1.00 1.00 C ATOM 188 CG ASP A 15 0.479 3.728 5.045 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.239 3.135 3.973 1.00 1.00 O ATOM 190 OD2 ASP A 15 0.174 4.922 5.251 1.00 1.00 O ATOM 0 H ASP A 15 1.560 1.709 8.259 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.566 1.785 6.634 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.193 3.571 7.056 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.213 2.783 5.868 1.00 1.00 H new ATOM 195 N CYS A 16 1.829 0.114 5.114 1.00 1.00 N ATOM 196 CA CYS A 16 2.087 -0.810 4.020 1.00 1.00 C ATOM 197 C CYS A 16 3.557 -1.168 3.930 1.00 1.00 C ATOM 198 O CYS A 16 4.419 -0.308 3.750 1.00 1.00 O ATOM 199 CB CYS A 16 1.623 -0.225 2.690 1.00 1.00 C ATOM 200 SG CYS A 16 0.083 -0.960 2.055 1.00 1.00 S ATOM 0 H CYS A 16 2.623 0.267 5.736 1.00 1.00 H new ATOM 0 HA CYS A 16 1.520 -1.718 4.228 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.479 0.849 2.808 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.411 -0.362 1.950 1.00 1.00 H new ATOM 205 N CYS A 17 3.822 -2.456 4.041 1.00 1.00 N ATOM 206 CA CYS A 17 5.187 -2.974 3.958 1.00 1.00 C ATOM 207 C CYS A 17 5.913 -2.399 2.742 1.00 1.00 C ATOM 208 O CYS A 17 5.293 -1.795 1.867 1.00 1.00 O ATOM 209 CB CYS A 17 5.175 -4.501 3.875 1.00 1.00 C ATOM 210 SG CYS A 17 5.104 -5.333 5.493 1.00 1.00 S ATOM 0 H CYS A 17 3.110 -3.171 4.190 1.00 1.00 H new ATOM 0 HA CYS A 17 5.717 -2.669 4.860 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.318 -4.815 3.279 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.069 -4.832 3.347 1.00 1.00 H new ATOM 215 N GLU A 18 7.229 -2.580 2.700 1.00 1.00 N ATOM 216 CA GLU A 18 8.036 -2.069 1.598 1.00 1.00 C ATOM 217 C GLU A 18 7.774 -2.834 0.297 1.00 1.00 C ATOM 218 O GLU A 18 8.219 -3.968 0.125 1.00 1.00 O ATOM 219 CB GLU A 18 9.528 -2.115 1.962 1.00 1.00 C ATOM 220 CG GLU A 18 10.162 -3.498 1.878 1.00 1.00 C ATOM 221 CD GLU A 18 9.327 -4.574 2.546 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.005 -4.419 3.743 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.994 -5.571 1.871 1.00 1.00 O ATOM 0 H GLU A 18 7.759 -3.077 3.416 1.00 1.00 H new ATOM 0 HA GLU A 18 7.745 -1.032 1.429 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.071 -1.441 1.299 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.653 -1.734 2.976 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.312 -3.760 0.831 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.147 -3.469 2.343 1.00 1.00 H new ATOM 230 N GLY A 19 7.048 -2.198 -0.619 1.00 1.00 N ATOM 231 CA GLY A 19 6.739 -2.818 -1.895 1.00 1.00 C ATOM 232 C GLY A 19 5.814 -1.955 -2.727 1.00 1.00 C ATOM 233 O GLY A 19 6.132 -1.595 -3.861 1.00 1.00 O ATOM 0 H GLY A 19 6.667 -1.260 -0.499 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.662 -2.998 -2.446 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.275 -3.790 -1.725 1.00 1.00 H new ATOM 237 N TYR A 20 4.668 -1.625 -2.150 1.00 1.00 N ATOM 238 CA TYR A 20 3.673 -0.799 -2.810 1.00 1.00 C ATOM 239 C TYR A 20 3.777 0.653 -2.347 1.00 1.00 C ATOM 240 O TYR A 20 4.369 0.940 -1.307 1.00 1.00 O ATOM 241 CB TYR A 20 2.269 -1.351 -2.544 1.00 1.00 C ATOM 242 CG TYR A 20 2.162 -2.271 -1.343 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.518 -1.846 -0.070 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.708 -3.576 -1.495 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.424 -2.696 1.016 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.611 -4.429 -0.413 1.00 1.00 C ATOM 247 CZ TYR A 20 1.971 -3.985 0.839 1.00 1.00 C ATOM 248 OH TYR A 20 1.877 -4.832 1.920 1.00 1.00 O ATOM 0 H TYR A 20 4.404 -1.923 -1.211 1.00 1.00 H new ATOM 0 HA TYR A 20 3.861 -0.824 -3.883 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.586 -0.513 -2.404 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.933 -1.892 -3.429 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.874 -0.836 0.074 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.426 -3.929 -2.476 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.705 -2.351 2.000 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.254 -5.439 -0.549 1.00 1.00 H new ATOM 0 HH TYR A 20 1.010 -4.706 2.360 1.00 1.00 H new ATOM 258 N VAL A 21 3.207 1.564 -3.130 1.00 1.00 N ATOM 259 CA VAL A 21 3.246 2.987 -2.803 1.00 1.00 C ATOM 260 C VAL A 21 2.159 3.360 -1.801 1.00 1.00 C ATOM 261 O VAL A 21 1.288 2.549 -1.485 1.00 1.00 O ATOM 262 CB VAL A 21 3.091 3.861 -4.063 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.244 3.619 -5.025 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.756 3.594 -4.743 1.00 1.00 C ATOM 0 H VAL A 21 2.713 1.343 -3.995 1.00 1.00 H new ATOM 0 HA VAL A 21 4.222 3.176 -2.357 1.00 1.00 H new ATOM 0 HB VAL A 21 3.113 4.908 -3.759 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.118 4.244 -5.909 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.185 3.869 -4.535 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.256 2.570 -5.322 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.668 4.221 -5.630 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.699 2.545 -5.033 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.944 3.824 -4.053 1.00 1.00 H new ATOM 274 N CYS A 22 2.214 4.594 -1.302 1.00 1.00 N ATOM 275 CA CYS A 22 1.230 5.068 -0.334 1.00 1.00 C ATOM 276 C CYS A 22 0.319 6.125 -0.947 1.00 1.00 C ATOM 277 O CYS A 22 -0.185 7.011 -0.257 1.00 1.00 O ATOM 278 CB CYS A 22 1.925 5.622 0.913 1.00 1.00 C ATOM 279 SG CYS A 22 0.801 6.072 2.283 1.00 1.00 S ATOM 0 H CYS A 22 2.927 5.280 -1.551 1.00 1.00 H new ATOM 0 HA CYS A 22 0.613 4.218 -0.042 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.637 4.880 1.275 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.500 6.503 0.630 1.00 1.00 H new ATOM 284 N ARG A 23 0.101 6.009 -2.247 1.00 1.00 N ATOM 285 CA ARG A 23 -0.762 6.930 -2.968 1.00 1.00 C ATOM 286 C ARG A 23 -2.218 6.706 -2.565 1.00 1.00 C ATOM 287 O ARG A 23 -2.483 6.150 -1.499 1.00 1.00 O ATOM 288 CB ARG A 23 -0.570 6.735 -4.465 1.00 1.00 C ATOM 289 CG ARG A 23 0.254 7.833 -5.123 1.00 1.00 C ATOM 290 CD ARG A 23 1.009 8.706 -4.128 1.00 1.00 C ATOM 291 NE ARG A 23 2.113 9.425 -4.759 1.00 1.00 N ATOM 292 CZ ARG A 23 3.011 10.143 -4.088 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.938 10.241 -2.766 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.983 10.766 -4.740 1.00 1.00 N ATOM 0 H ARG A 23 0.514 5.280 -2.828 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.498 7.957 -2.715 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.084 5.775 -4.638 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.548 6.689 -4.945 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.968 7.378 -5.810 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.406 8.463 -5.720 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.321 9.421 -3.678 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.396 8.084 -3.321 1.00 1.00 H new ATOM 0 HE ARG A 23 2.201 9.374 -5.774 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.191 9.765 -2.260 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.629 10.792 -2.257 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.043 10.695 -5.756 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.671 11.316 -4.226 1.00 1.00 H new ATOM 308 N LEU A 24 -3.164 7.122 -3.412 1.00 1.00 N ATOM 309 CA LEU A 24 -4.585 6.933 -3.118 1.00 1.00 C ATOM 310 C LEU A 24 -4.831 5.530 -2.566 1.00 1.00 C ATOM 311 O LEU A 24 -5.716 5.317 -1.737 1.00 1.00 O ATOM 312 CB LEU A 24 -5.424 7.155 -4.378 1.00 1.00 C ATOM 313 CG LEU A 24 -5.280 8.537 -5.017 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.474 8.452 -6.523 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.273 9.513 -4.404 1.00 1.00 C ATOM 0 H LEU A 24 -2.973 7.588 -4.299 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.882 7.664 -2.366 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.151 6.400 -5.116 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.473 6.994 -4.130 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.272 8.903 -4.822 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.368 9.445 -6.960 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.724 7.786 -6.949 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.469 8.064 -6.740 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.157 10.491 -4.870 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.288 9.151 -4.569 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.087 9.597 -3.333 1.00 1.00 H new ATOM 327 N TRP A 25 -4.015 4.583 -3.023 1.00 1.00 N ATOM 328 CA TRP A 25 -4.102 3.199 -2.576 1.00 1.00 C ATOM 329 C TRP A 25 -2.719 2.631 -2.346 1.00 1.00 C ATOM 330 O TRP A 25 -1.709 3.235 -2.708 1.00 1.00 O ATOM 331 CB TRP A 25 -4.796 2.303 -3.610 1.00 1.00 C ATOM 332 CG TRP A 25 -4.833 2.875 -4.994 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.988 2.554 -6.013 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.739 3.854 -5.516 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.303 3.268 -7.138 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.378 4.076 -6.861 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.818 4.563 -4.981 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.060 4.977 -7.675 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.493 5.457 -5.791 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.112 5.657 -7.125 1.00 1.00 C ATOM 0 H TRP A 25 -3.280 4.754 -3.709 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.683 3.210 -1.654 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.285 1.340 -3.641 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.817 2.112 -3.281 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.183 1.837 -5.943 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.819 3.209 -8.034 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.119 4.415 -3.954 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.769 5.133 -8.703 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.328 6.011 -5.389 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.660 6.363 -7.731 1.00 1.00 H new ATOM 351 N CYS A 26 -2.694 1.439 -1.786 1.00 1.00 N ATOM 352 CA CYS A 26 -1.457 0.738 -1.548 1.00 1.00 C ATOM 353 C CYS A 26 -1.127 -0.104 -2.773 1.00 1.00 C ATOM 354 O CYS A 26 -1.020 -1.328 -2.694 1.00 1.00 O ATOM 355 CB CYS A 26 -1.584 -0.137 -0.313 1.00 1.00 C ATOM 356 SG CYS A 26 -0.879 0.599 1.192 1.00 1.00 S ATOM 0 H CYS A 26 -3.528 0.934 -1.486 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.652 1.452 -1.374 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.638 -0.352 -0.140 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.091 -1.090 -0.504 1.00 1.00 H new ATOM 361 N LYS A 27 -1.022 0.573 -3.910 1.00 1.00 N ATOM 362 CA LYS A 27 -0.736 -0.068 -5.189 1.00 1.00 C ATOM 363 C LYS A 27 0.717 -0.534 -5.269 1.00 1.00 C ATOM 364 O LYS A 27 1.614 0.094 -4.707 1.00 1.00 O ATOM 365 CB LYS A 27 -1.087 0.894 -6.340 1.00 1.00 C ATOM 366 CG LYS A 27 -0.075 0.958 -7.476 1.00 1.00 C ATOM 367 CD LYS A 27 0.848 2.157 -7.330 1.00 1.00 C ATOM 368 CE LYS A 27 1.564 2.475 -8.633 1.00 1.00 C ATOM 369 NZ LYS A 27 0.645 2.419 -9.805 1.00 1.00 N ATOM 0 H LYS A 27 -1.133 1.585 -3.972 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.356 -0.960 -5.280 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.052 0.601 -6.753 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.208 1.896 -5.928 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.516 0.042 -7.491 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.600 1.015 -8.430 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.270 3.025 -7.011 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.583 1.958 -6.550 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.009 3.468 -8.569 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.381 1.768 -8.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.081 2.910 -10.612 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.466 1.426 -10.059 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.254 2.882 -9.563 1.00 1.00 H new ATOM 383 N LEU A 28 0.938 -1.625 -5.995 1.00 1.00 N ATOM 384 CA LEU A 28 2.274 -2.168 -6.179 1.00 1.00 C ATOM 385 C LEU A 28 3.159 -1.199 -6.946 1.00 1.00 C ATOM 386 O LEU A 28 2.681 -0.279 -7.608 1.00 1.00 O ATOM 387 CB LEU A 28 2.195 -3.503 -6.917 1.00 1.00 C ATOM 388 CG LEU A 28 2.726 -4.708 -6.140 1.00 1.00 C ATOM 389 CD1 LEU A 28 4.243 -4.768 -6.216 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.261 -4.673 -4.688 1.00 1.00 C ATOM 0 H LEU A 28 0.203 -2.151 -6.467 1.00 1.00 H new ATOM 0 HA LEU A 28 2.718 -2.324 -5.196 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.155 -3.692 -7.183 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.752 -3.418 -7.850 1.00 1.00 H new ATOM 0 HG LEU A 28 2.322 -5.610 -6.600 1.00 1.00 H new ATOM 0 HD11 LEU A 28 4.601 -5.632 -5.657 1.00 1.00 H new ATOM 0 HD12 LEU A 28 4.552 -4.856 -7.258 1.00 1.00 H new ATOM 0 HD13 LEU A 28 4.665 -3.859 -5.788 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.653 -5.542 -4.159 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.625 -3.763 -4.211 1.00 1.00 H new ATOM 0 HD23 LEU A 28 1.172 -4.689 -4.654 1.00 1.00 H new ATOM 402 N ASP A 29 4.453 -1.421 -6.841 1.00 1.00 N ATOM 403 CA ASP A 29 5.438 -0.583 -7.514 1.00 1.00 C ATOM 404 C ASP A 29 5.347 -0.752 -9.029 1.00 1.00 C ATOM 405 O ASP A 29 6.218 -1.359 -9.652 1.00 1.00 O ATOM 406 CB ASP A 29 6.848 -0.926 -7.024 1.00 1.00 C ATOM 407 CG ASP A 29 7.484 0.213 -6.252 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.399 1.368 -6.720 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.067 -0.050 -5.179 1.00 1.00 O ATOM 0 H ASP A 29 4.855 -2.181 -6.292 1.00 1.00 H new ATOM 0 HA ASP A 29 5.226 0.459 -7.273 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.804 -1.811 -6.390 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.476 -1.177 -7.879 1.00 1.00 H new