USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 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 -90:sc= -1.93 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0777 USER MOD Single : A 13 ASN : amide:sc= -0.3 K(o=-0.3,f=-2.4!) USER MOD Single : A 20 TYR OH : rot 134:sc= 0.673 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.696 -8.179 8.828 1.00 1.00 N ATOM 16 CA ASP A 2 0.577 -7.976 7.920 1.00 1.00 C ATOM 17 C ASP A 2 0.741 -6.674 7.140 1.00 1.00 C ATOM 18 O ASP A 2 0.741 -6.677 5.910 1.00 1.00 O ATOM 19 CB ASP A 2 -0.737 -7.962 8.705 1.00 1.00 C ATOM 20 CG ASP A 2 -1.938 -7.653 7.831 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.085 -8.300 6.773 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.731 -6.763 8.204 1.00 1.00 O ATOM 0 HA ASP A 2 0.557 -8.800 7.206 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.880 -8.931 9.183 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.672 -7.221 9.501 1.00 1.00 H new ATOM 27 N CYS A 3 0.877 -5.567 7.873 1.00 1.00 N ATOM 28 CA CYS A 3 1.044 -4.238 7.277 1.00 1.00 C ATOM 29 C CYS A 3 0.119 -4.021 6.084 1.00 1.00 C ATOM 30 O CYS A 3 -0.746 -4.847 5.794 1.00 1.00 O ATOM 31 CB CYS A 3 2.496 -4.009 6.858 1.00 1.00 C ATOM 32 SG CYS A 3 3.149 -5.233 5.677 1.00 1.00 S ATOM 0 H CYS A 3 0.875 -5.565 8.893 1.00 1.00 H new ATOM 0 HA CYS A 3 0.773 -3.513 8.044 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.580 -3.016 6.415 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.123 -4.014 7.750 1.00 1.00 H new ATOM 37 N GLY A 4 0.291 -2.879 5.418 1.00 1.00 N ATOM 38 CA GLY A 4 -0.529 -2.534 4.288 1.00 1.00 C ATOM 39 C GLY A 4 -0.828 -3.696 3.357 1.00 1.00 C ATOM 40 O GLY A 4 -0.255 -4.778 3.486 1.00 1.00 O ATOM 0 H GLY A 4 0.998 -2.183 5.654 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.471 -2.121 4.649 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.033 -1.747 3.720 1.00 1.00 H new ATOM 44 N LYS A 5 -1.723 -3.459 2.408 1.00 1.00 N ATOM 45 CA LYS A 5 -2.104 -4.473 1.434 1.00 1.00 C ATOM 46 C LYS A 5 -2.296 -3.841 0.059 1.00 1.00 C ATOM 47 O LYS A 5 -1.947 -2.684 -0.150 1.00 1.00 O ATOM 48 CB LYS A 5 -3.388 -5.182 1.870 1.00 1.00 C ATOM 49 CG LYS A 5 -3.449 -5.482 3.347 1.00 1.00 C ATOM 50 CD LYS A 5 -4.872 -5.754 3.808 1.00 1.00 C ATOM 51 CE LYS A 5 -5.474 -6.948 3.084 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.434 -7.693 3.944 1.00 1.00 N ATOM 0 H LYS A 5 -2.202 -2.566 2.292 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.303 -5.210 1.375 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.243 -4.563 1.599 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.482 -6.116 1.315 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.823 -6.347 3.569 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.040 -4.641 3.906 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.879 -5.938 4.882 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.488 -4.872 3.631 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.983 -6.607 2.183 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.676 -7.619 2.765 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.822 -8.499 3.414 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.943 -8.041 4.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.209 -7.060 4.228 1.00 1.00 H new ATOM 66 N LEU A 6 -2.845 -4.603 -0.877 1.00 1.00 N ATOM 67 CA LEU A 6 -3.076 -4.103 -2.227 1.00 1.00 C ATOM 68 C LEU A 6 -4.201 -3.067 -2.249 1.00 1.00 C ATOM 69 O LEU A 6 -5.378 -3.423 -2.186 1.00 1.00 O ATOM 70 CB LEU A 6 -3.411 -5.262 -3.170 1.00 1.00 C ATOM 71 CG LEU A 6 -2.294 -5.651 -4.140 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.600 -6.987 -4.798 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.102 -4.568 -5.191 1.00 1.00 C ATOM 0 H LEU A 6 -3.139 -5.568 -0.728 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.161 -3.617 -2.567 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.671 -6.134 -2.571 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.297 -4.996 -3.747 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.367 -5.752 -3.576 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.794 -7.247 -5.485 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.688 -7.758 -4.032 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.538 -6.915 -5.349 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.304 -4.860 -5.873 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.028 -4.436 -5.751 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.837 -3.630 -4.703 1.00 1.00 H new ATOM 85 N PHE A 7 -3.840 -1.785 -2.349 1.00 1.00 N ATOM 86 CA PHE A 7 -4.843 -0.706 -2.389 1.00 1.00 C ATOM 87 C PHE A 7 -5.465 -0.454 -1.016 1.00 1.00 C ATOM 88 O PHE A 7 -6.364 0.377 -0.882 1.00 1.00 O ATOM 89 CB PHE A 7 -5.949 -1.043 -3.396 1.00 1.00 C ATOM 90 CG PHE A 7 -5.437 -1.645 -4.674 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.336 -1.103 -5.318 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.056 -2.752 -5.231 1.00 1.00 C ATOM 93 CE1 PHE A 7 -3.863 -1.654 -6.494 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.588 -3.308 -6.406 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.490 -2.758 -7.039 1.00 1.00 C ATOM 0 H PHE A 7 -2.873 -1.466 -2.404 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.326 0.202 -2.699 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.651 -1.737 -2.933 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.505 -0.135 -3.629 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -3.842 -0.240 -4.896 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.915 -3.186 -4.741 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.004 -1.222 -6.986 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.080 -4.171 -6.829 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.123 -3.190 -7.958 1.00 1.00 H new ATOM 105 N SER A 8 -4.994 -1.169 0.000 1.00 1.00 N ATOM 106 CA SER A 8 -5.520 -1.008 1.350 1.00 1.00 C ATOM 107 C SER A 8 -5.110 0.329 1.950 1.00 1.00 C ATOM 108 O SER A 8 -4.322 0.383 2.895 1.00 1.00 O ATOM 109 CB SER A 8 -5.049 -2.154 2.241 1.00 1.00 C ATOM 110 OG SER A 8 -5.944 -3.251 2.176 1.00 1.00 O ATOM 0 H SER A 8 -4.252 -1.863 -0.085 1.00 1.00 H new ATOM 0 HA SER A 8 -6.608 -1.028 1.290 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.054 -2.474 1.932 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.967 -1.808 3.271 1.00 1.00 H new ATOM 0 HG SER A 8 -6.631 -3.154 2.868 1.00 1.00 H new ATOM 116 N GLY A 9 -5.671 1.399 1.397 1.00 1.00 N ATOM 117 CA GLY A 9 -5.386 2.751 1.872 1.00 1.00 C ATOM 118 C GLY A 9 -3.987 2.915 2.439 1.00 1.00 C ATOM 119 O GLY A 9 -3.045 2.264 1.993 1.00 1.00 O ATOM 0 H GLY A 9 -6.327 1.357 0.617 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.519 3.452 1.048 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.113 3.018 2.639 1.00 1.00 H new ATOM 123 N CYS A 10 -3.861 3.786 3.431 1.00 1.00 N ATOM 124 CA CYS A 10 -2.582 4.037 4.074 1.00 1.00 C ATOM 125 C CYS A 10 -2.751 4.149 5.589 1.00 1.00 C ATOM 126 O CYS A 10 -3.061 5.219 6.112 1.00 1.00 O ATOM 127 CB CYS A 10 -1.940 5.311 3.517 1.00 1.00 C ATOM 128 SG CYS A 10 -1.134 5.097 1.894 1.00 1.00 S ATOM 0 H CYS A 10 -4.635 4.333 3.808 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.924 3.194 3.861 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.706 6.082 3.431 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.201 5.674 4.232 1.00 1.00 H new ATOM 133 N ASP A 11 -2.556 3.031 6.288 1.00 1.00 N ATOM 134 CA ASP A 11 -2.698 2.997 7.744 1.00 1.00 C ATOM 135 C ASP A 11 -1.572 3.762 8.437 1.00 1.00 C ATOM 136 O ASP A 11 -0.723 4.366 7.784 1.00 1.00 O ATOM 137 CB ASP A 11 -2.729 1.550 8.246 1.00 1.00 C ATOM 138 CG ASP A 11 -3.573 0.647 7.367 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.659 1.087 6.934 1.00 1.00 O ATOM 140 OD2 ASP A 11 -3.148 -0.499 7.112 1.00 1.00 O ATOM 0 H ASP A 11 -2.299 2.137 5.870 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.641 3.484 7.992 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -1.711 1.162 8.288 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.120 1.530 9.263 1.00 1.00 H new ATOM 145 N THR A 12 -1.585 3.738 9.769 1.00 1.00 N ATOM 146 CA THR A 12 -0.579 4.431 10.568 1.00 1.00 C ATOM 147 C THR A 12 0.793 3.753 10.477 1.00 1.00 C ATOM 148 O THR A 12 1.560 4.011 9.549 1.00 1.00 O ATOM 149 CB THR A 12 -1.040 4.529 12.026 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.867 3.430 12.368 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.816 5.794 12.323 1.00 1.00 C ATOM 0 H THR A 12 -2.286 3.242 10.319 1.00 1.00 H new ATOM 0 HA THR A 12 -0.467 5.436 10.162 1.00 1.00 H new ATOM 0 HB THR A 12 -0.125 4.533 12.618 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.149 3.511 13.303 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.113 5.801 13.372 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.189 6.662 12.117 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.705 5.831 11.694 1.00 1.00 H new ATOM 159 N ASN A 13 1.100 2.897 11.450 1.00 1.00 N ATOM 160 CA ASN A 13 2.382 2.195 11.489 1.00 1.00 C ATOM 161 C ASN A 13 2.481 1.162 10.373 1.00 1.00 C ATOM 162 O ASN A 13 3.273 1.313 9.443 1.00 1.00 O ATOM 163 CB ASN A 13 2.572 1.515 12.846 1.00 1.00 C ATOM 164 CG ASN A 13 4.014 1.545 13.311 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.814 2.354 12.839 1.00 1.00 O ATOM 166 ND2 ASN A 13 4.355 0.661 14.241 1.00 1.00 N ATOM 0 H ASN A 13 0.476 2.672 12.225 1.00 1.00 H new ATOM 0 HA ASN A 13 3.171 2.932 11.342 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.944 2.008 13.588 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.236 0.480 12.781 1.00 1.00 H new ATOM 0 HD21 ASN A 13 5.312 0.634 14.592 1.00 1.00 H new ATOM 0 HD22 ASN A 13 3.660 0.009 14.604 1.00 1.00 H new ATOM 173 N ALA A 14 1.667 0.115 10.466 1.00 1.00 N ATOM 174 CA ALA A 14 1.652 -0.944 9.462 1.00 1.00 C ATOM 175 C ALA A 14 1.046 -0.456 8.143 1.00 1.00 C ATOM 176 O ALA A 14 0.527 -1.253 7.349 1.00 1.00 O ATOM 177 CB ALA A 14 0.883 -2.146 9.990 1.00 1.00 C ATOM 0 H ALA A 14 1.006 -0.023 11.230 1.00 1.00 H new ATOM 0 HA ALA A 14 2.682 -1.238 9.261 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.875 -2.933 9.236 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.363 -2.516 10.896 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.142 -1.851 10.217 1.00 1.00 H new ATOM 183 N ASP A 15 1.117 0.858 7.919 1.00 1.00 N ATOM 184 CA ASP A 15 0.574 1.482 6.719 1.00 1.00 C ATOM 185 C ASP A 15 0.800 0.622 5.487 1.00 1.00 C ATOM 186 O ASP A 15 -0.145 0.049 4.949 1.00 1.00 O ATOM 187 CB ASP A 15 1.215 2.854 6.512 1.00 1.00 C ATOM 188 CG ASP A 15 0.527 3.651 5.425 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.097 3.037 4.428 1.00 1.00 O ATOM 190 OD2 ASP A 15 0.418 4.887 5.571 1.00 1.00 O ATOM 0 H ASP A 15 1.553 1.515 8.566 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.501 1.592 6.860 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.181 3.413 7.447 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.267 2.726 6.256 1.00 1.00 H new ATOM 195 N CYS A 16 2.046 0.526 5.047 1.00 1.00 N ATOM 196 CA CYS A 16 2.369 -0.273 3.881 1.00 1.00 C ATOM 197 C CYS A 16 3.830 -0.696 3.885 1.00 1.00 C ATOM 198 O CYS A 16 4.732 0.136 3.789 1.00 1.00 O ATOM 199 CB CYS A 16 2.071 0.504 2.600 1.00 1.00 C ATOM 200 SG CYS A 16 0.300 0.788 2.274 1.00 1.00 S ATOM 0 H CYS A 16 2.845 0.990 5.480 1.00 1.00 H new ATOM 0 HA CYS A 16 1.748 -1.168 3.917 1.00 1.00 H new ATOM 0 HB2 CYS A 16 2.576 1.469 2.651 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.500 -0.036 1.756 1.00 1.00 H new ATOM 205 N CYS A 17 4.051 -1.999 3.981 1.00 1.00 N ATOM 206 CA CYS A 17 5.405 -2.549 3.979 1.00 1.00 C ATOM 207 C CYS A 17 6.196 -2.040 2.773 1.00 1.00 C ATOM 208 O CYS A 17 5.636 -1.421 1.868 1.00 1.00 O ATOM 209 CB CYS A 17 5.360 -4.077 3.963 1.00 1.00 C ATOM 210 SG CYS A 17 5.135 -4.829 5.606 1.00 1.00 S ATOM 0 H CYS A 17 3.312 -2.698 4.061 1.00 1.00 H new ATOM 0 HA CYS A 17 5.905 -2.218 4.889 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.547 -4.399 3.313 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.285 -4.453 3.526 1.00 1.00 H new ATOM 215 N GLU A 18 7.500 -2.295 2.775 1.00 1.00 N ATOM 216 CA GLU A 18 8.373 -1.855 1.694 1.00 1.00 C ATOM 217 C GLU A 18 8.116 -2.628 0.398 1.00 1.00 C ATOM 218 O GLU A 18 8.783 -3.623 0.113 1.00 1.00 O ATOM 219 CB GLU A 18 9.835 -2.008 2.115 1.00 1.00 C ATOM 220 CG GLU A 18 10.258 -3.449 2.350 1.00 1.00 C ATOM 221 CD GLU A 18 11.169 -3.601 3.552 1.00 1.00 C ATOM 222 OE1 GLU A 18 10.890 -2.968 4.592 1.00 1.00 O ATOM 223 OE2 GLU A 18 12.162 -4.353 3.454 1.00 1.00 O ATOM 0 H GLU A 18 7.977 -2.807 3.517 1.00 1.00 H new ATOM 0 HA GLU A 18 8.154 -0.806 1.497 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.472 -1.573 1.345 1.00 1.00 H new ATOM 0 HB3 GLU A 18 10.002 -1.437 3.028 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.370 -4.066 2.491 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.768 -3.823 1.462 1.00 1.00 H new ATOM 230 N GLY A 19 7.154 -2.156 -0.392 1.00 1.00 N ATOM 231 CA GLY A 19 6.839 -2.805 -1.651 1.00 1.00 C ATOM 232 C GLY A 19 5.938 -1.948 -2.517 1.00 1.00 C ATOM 233 O GLY A 19 6.315 -1.542 -3.616 1.00 1.00 O ATOM 0 H GLY A 19 6.587 -1.335 -0.181 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.762 -3.021 -2.189 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.353 -3.761 -1.455 1.00 1.00 H new ATOM 237 N TYR A 20 4.746 -1.674 -2.008 1.00 1.00 N ATOM 238 CA TYR A 20 3.768 -0.859 -2.713 1.00 1.00 C ATOM 239 C TYR A 20 3.886 0.608 -2.304 1.00 1.00 C ATOM 240 O TYR A 20 4.613 0.943 -1.368 1.00 1.00 O ATOM 241 CB TYR A 20 2.349 -1.373 -2.444 1.00 1.00 C ATOM 242 CG TYR A 20 2.202 -2.213 -1.196 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.600 -1.735 0.042 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.666 -3.492 -1.265 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.469 -2.507 1.179 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.532 -4.272 -0.133 1.00 1.00 C ATOM 247 CZ TYR A 20 1.935 -3.774 1.087 1.00 1.00 C ATOM 248 OH TYR A 20 1.808 -4.547 2.218 1.00 1.00 O ATOM 0 H TYR A 20 4.430 -2.009 -1.098 1.00 1.00 H new ATOM 0 HA TYR A 20 3.971 -0.934 -3.781 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.677 -0.518 -2.370 1.00 1.00 H new ATOM 0 HB3 TYR A 20 2.023 -1.962 -3.301 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.019 -0.743 0.119 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.348 -3.884 -2.220 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.784 -2.120 2.137 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.114 -5.265 -0.204 1.00 1.00 H new ATOM 0 HH TYR A 20 0.918 -4.957 2.236 1.00 1.00 H new ATOM 258 N VAL A 21 3.172 1.478 -3.012 1.00 1.00 N ATOM 259 CA VAL A 21 3.203 2.908 -2.723 1.00 1.00 C ATOM 260 C VAL A 21 2.123 3.293 -1.717 1.00 1.00 C ATOM 261 O VAL A 21 1.379 2.439 -1.236 1.00 1.00 O ATOM 262 CB VAL A 21 3.015 3.743 -4.004 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.186 3.536 -4.953 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.700 3.391 -4.683 1.00 1.00 C ATOM 0 H VAL A 21 2.565 1.218 -3.790 1.00 1.00 H new ATOM 0 HA VAL A 21 4.183 3.122 -2.297 1.00 1.00 H new ATOM 0 HB VAL A 21 2.983 4.797 -3.727 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.036 4.134 -5.852 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.110 3.843 -4.463 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.252 2.482 -5.225 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.585 3.991 -5.586 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.699 2.334 -4.947 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.873 3.596 -4.003 1.00 1.00 H new ATOM 274 N CYS A 22 2.041 4.584 -1.403 1.00 1.00 N ATOM 275 CA CYS A 22 1.047 5.074 -0.453 1.00 1.00 C ATOM 276 C CYS A 22 0.293 6.272 -1.013 1.00 1.00 C ATOM 277 O CYS A 22 -0.171 7.133 -0.267 1.00 1.00 O ATOM 278 CB CYS A 22 1.714 5.448 0.873 1.00 1.00 C ATOM 279 SG CYS A 22 0.830 4.854 2.352 1.00 1.00 S ATOM 0 H CYS A 22 2.648 5.306 -1.791 1.00 1.00 H new ATOM 0 HA CYS A 22 0.330 4.272 -0.277 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.727 5.045 0.883 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.802 6.533 0.928 1.00 1.00 H new ATOM 284 N ARG A 23 0.166 6.309 -2.330 1.00 1.00 N ATOM 285 CA ARG A 23 -0.546 7.392 -2.997 1.00 1.00 C ATOM 286 C ARG A 23 -2.049 7.280 -2.720 1.00 1.00 C ATOM 287 O ARG A 23 -2.471 7.338 -1.565 1.00 1.00 O ATOM 288 CB ARG A 23 -0.246 7.376 -4.497 1.00 1.00 C ATOM 289 CG ARG A 23 1.176 7.792 -4.825 1.00 1.00 C ATOM 290 CD ARG A 23 1.386 7.912 -6.324 1.00 1.00 C ATOM 291 NE ARG A 23 2.673 8.522 -6.650 1.00 1.00 N ATOM 292 CZ ARG A 23 3.057 8.825 -7.888 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.258 8.576 -8.918 1.00 1.00 N ATOM 294 NH2 ARG A 23 4.244 9.378 -8.096 1.00 1.00 N ATOM 0 H ARG A 23 0.546 5.602 -2.960 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.203 8.348 -2.601 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.424 6.373 -4.886 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.940 8.044 -5.007 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.397 8.747 -4.348 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.874 7.062 -4.416 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.328 6.923 -6.778 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.582 8.509 -6.756 1.00 1.00 H new ATOM 0 HE ARG A 23 3.315 8.728 -5.884 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.344 8.150 -8.763 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.558 8.810 -9.864 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.862 9.571 -7.308 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.539 9.611 -9.044 1.00 1.00 H new ATOM 308 N LEU A 24 -2.857 7.101 -3.766 1.00 1.00 N ATOM 309 CA LEU A 24 -4.295 6.962 -3.594 1.00 1.00 C ATOM 310 C LEU A 24 -4.622 5.626 -2.933 1.00 1.00 C ATOM 311 O LEU A 24 -5.664 5.471 -2.297 1.00 1.00 O ATOM 312 CB LEU A 24 -5.007 7.067 -4.945 1.00 1.00 C ATOM 313 CG LEU A 24 -4.837 8.407 -5.664 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.896 8.214 -7.171 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.902 9.393 -5.208 1.00 1.00 C ATOM 0 H LEU A 24 -2.538 7.050 -4.734 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.645 7.769 -2.950 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.639 6.274 -5.595 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.071 6.886 -4.793 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.859 8.815 -5.409 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.773 9.177 -7.666 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.097 7.541 -7.483 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.860 7.785 -7.445 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.767 10.341 -5.729 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.890 8.992 -5.434 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.813 9.553 -4.134 1.00 1.00 H new ATOM 327 N TRP A 25 -3.714 4.665 -3.090 1.00 1.00 N ATOM 328 CA TRP A 25 -3.884 3.336 -2.515 1.00 1.00 C ATOM 329 C TRP A 25 -2.545 2.720 -2.170 1.00 1.00 C ATOM 330 O TRP A 25 -1.486 3.244 -2.517 1.00 1.00 O ATOM 331 CB TRP A 25 -4.579 2.382 -3.498 1.00 1.00 C ATOM 332 CG TRP A 25 -4.588 2.850 -4.922 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.511 2.909 -5.757 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.711 3.309 -5.681 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.892 3.363 -6.993 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.239 3.623 -6.972 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.069 3.484 -5.400 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.078 4.100 -7.976 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.900 3.959 -6.397 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.402 4.262 -7.671 1.00 1.00 C ATOM 0 H TRP A 25 -2.848 4.785 -3.615 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.493 3.465 -1.620 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.086 1.411 -3.452 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.608 2.232 -3.172 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.502 2.637 -5.483 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.276 3.487 -7.796 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.462 3.252 -4.421 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.698 4.334 -8.959 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.951 4.099 -6.191 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.078 4.631 -8.428 1.00 1.00 H new ATOM 351 N CYS A 26 -2.616 1.562 -1.538 1.00 1.00 N ATOM 352 CA CYS A 26 -1.440 0.801 -1.194 1.00 1.00 C ATOM 353 C CYS A 26 -1.146 -0.149 -2.347 1.00 1.00 C ATOM 354 O CYS A 26 -1.007 -1.359 -2.173 1.00 1.00 O ATOM 355 CB CYS A 26 -1.679 0.041 0.101 1.00 1.00 C ATOM 356 SG CYS A 26 -0.172 -0.614 0.884 1.00 1.00 S ATOM 0 H CYS A 26 -3.493 1.127 -1.251 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.583 1.456 -1.036 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.182 0.702 0.807 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.358 -0.788 -0.099 1.00 1.00 H new ATOM 361 N LYS A 27 -1.121 0.437 -3.537 1.00 1.00 N ATOM 362 CA LYS A 27 -0.893 -0.279 -4.788 1.00 1.00 C ATOM 363 C LYS A 27 0.560 -0.723 -4.939 1.00 1.00 C ATOM 364 O LYS A 27 1.481 -0.017 -4.530 1.00 1.00 O ATOM 365 CB LYS A 27 -1.305 0.615 -5.964 1.00 1.00 C ATOM 366 CG LYS A 27 -0.868 0.109 -7.329 1.00 1.00 C ATOM 367 CD LYS A 27 0.087 1.084 -8.000 1.00 1.00 C ATOM 368 CE LYS A 27 -0.648 2.027 -8.938 1.00 1.00 C ATOM 369 NZ LYS A 27 -0.952 1.385 -10.246 1.00 1.00 N ATOM 0 H LYS A 27 -1.261 1.439 -3.663 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.502 -1.183 -4.778 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.390 0.720 -5.961 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.888 1.610 -5.810 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.384 -0.862 -7.221 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.743 -0.040 -7.961 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.612 1.662 -7.240 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.842 0.530 -8.558 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.576 2.354 -8.470 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.043 2.919 -9.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.453 2.061 -10.856 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.065 1.096 -10.705 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.550 0.549 -10.091 1.00 1.00 H new ATOM 383 N LEU A 28 0.755 -1.881 -5.564 1.00 1.00 N ATOM 384 CA LEU A 28 2.092 -2.410 -5.808 1.00 1.00 C ATOM 385 C LEU A 28 2.876 -1.486 -6.726 1.00 1.00 C ATOM 386 O LEU A 28 2.306 -0.692 -7.472 1.00 1.00 O ATOM 387 CB LEU A 28 2.005 -3.809 -6.422 1.00 1.00 C ATOM 388 CG LEU A 28 2.069 -4.962 -5.418 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.801 -5.011 -4.581 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.286 -6.283 -6.139 1.00 1.00 C ATOM 0 H LEU A 28 0.000 -2.472 -5.912 1.00 1.00 H new ATOM 0 HA LEU A 28 2.614 -2.474 -4.853 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.073 -3.886 -6.982 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.818 -3.926 -7.139 1.00 1.00 H new ATOM 0 HG LEU A 28 2.914 -4.792 -4.750 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.864 -5.837 -3.873 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.688 -4.074 -4.036 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.060 -5.157 -5.233 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.329 -7.092 -5.410 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.462 -6.460 -6.830 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.223 -6.245 -6.695 1.00 1.00 H new ATOM 402 N ASP A 29 4.190 -1.599 -6.654 1.00 1.00 N ATOM 403 CA ASP A 29 5.081 -0.780 -7.467 1.00 1.00 C ATOM 404 C ASP A 29 4.939 -1.124 -8.947 1.00 1.00 C ATOM 405 O ASP A 29 5.827 -1.736 -9.542 1.00 1.00 O ATOM 406 CB ASP A 29 6.532 -0.973 -7.023 1.00 1.00 C ATOM 407 CG ASP A 29 7.376 0.266 -7.250 1.00 1.00 C ATOM 408 OD1 ASP A 29 6.857 1.383 -7.048 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.557 0.118 -7.631 1.00 1.00 O ATOM 0 H ASP A 29 4.670 -2.254 -6.037 1.00 1.00 H new ATOM 0 HA ASP A 29 4.802 0.264 -7.328 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.554 -1.235 -5.965 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.967 -1.811 -7.568 1.00 1.00 H new