USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 8 ASN : amide:sc= -0.393 K(o=-0.39,f=0.88) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0591 USER MOD Single : A 14 ASN : amide:sc= -0.434 K(o=-0.43,f=-1) USER MOD Single : A 18 CYS SG : rot -54:sc= -2 USER MOD Single : A 21 THR OG1 : rot 27:sc= -0.659 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -44:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.335 -5.387 -3.466 1.00 0.00 N ATOM 81 CA PHE A 6 4.749 -6.782 -3.126 1.00 0.00 C ATOM 82 C PHE A 6 3.736 -7.776 -3.700 1.00 0.00 C ATOM 83 O PHE A 6 3.974 -8.394 -4.721 1.00 0.00 O ATOM 84 CB PHE A 6 4.823 -6.938 -1.603 1.00 0.00 C ATOM 85 CG PHE A 6 5.978 -6.125 -1.067 1.00 0.00 C ATOM 86 CD1 PHE A 6 5.817 -4.757 -0.820 1.00 0.00 C ATOM 87 CD2 PHE A 6 7.211 -6.741 -0.819 1.00 0.00 C ATOM 88 CE1 PHE A 6 6.887 -4.004 -0.323 1.00 0.00 C ATOM 89 CE2 PHE A 6 8.281 -5.988 -0.321 1.00 0.00 C ATOM 90 CZ PHE A 6 8.120 -4.620 -0.074 1.00 0.00 C ATOM 0 HA PHE A 6 5.730 -6.983 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.890 -6.607 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.951 -7.988 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.866 -4.282 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.336 -7.796 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.762 -2.948 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.231 -6.463 -0.127 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.946 -4.039 0.309 1.00 0.00 H new ATOM 100 N GLY A 7 2.611 -7.930 -3.053 1.00 0.00 N ATOM 101 CA GLY A 7 1.576 -8.882 -3.552 1.00 0.00 C ATOM 102 C GLY A 7 1.928 -10.306 -3.116 1.00 0.00 C ATOM 103 O GLY A 7 1.566 -11.268 -3.767 1.00 0.00 O ATOM 0 H GLY A 7 2.364 -7.435 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.596 -8.605 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.514 -8.829 -4.639 1.00 0.00 H new ATOM 107 N ASN A 8 2.628 -10.449 -2.016 1.00 0.00 N ATOM 108 CA ASN A 8 3.001 -11.812 -1.536 1.00 0.00 C ATOM 109 C ASN A 8 1.919 -12.359 -0.592 1.00 0.00 C ATOM 110 O ASN A 8 2.114 -13.368 0.058 1.00 0.00 O ATOM 111 CB ASN A 8 4.336 -11.742 -0.791 1.00 0.00 C ATOM 112 CG ASN A 8 5.039 -13.098 -0.875 1.00 0.00 C ATOM 113 OD1 ASN A 8 4.599 -14.061 -0.280 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.120 -13.215 -1.596 1.00 0.00 N ATOM 0 H ASN A 8 2.956 -9.680 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 8 3.091 -12.477 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.967 -10.966 -1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.169 -11.471 0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.595 -14.115 -1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.490 -12.406 -2.096 1.00 0.00 H new ATOM 121 N GLY A 9 0.778 -11.710 -0.516 1.00 0.00 N ATOM 122 CA GLY A 9 -0.311 -12.201 0.375 1.00 0.00 C ATOM 123 C GLY A 9 -0.062 -11.785 1.834 1.00 0.00 C ATOM 124 O GLY A 9 -0.881 -12.047 2.694 1.00 0.00 O ATOM 0 H GLY A 9 0.559 -10.860 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.268 -11.803 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.377 -13.287 0.309 1.00 0.00 H new ATOM 128 N ARG A 10 1.050 -11.144 2.128 1.00 0.00 N ATOM 129 CA ARG A 10 1.327 -10.725 3.534 1.00 0.00 C ATOM 130 C ARG A 10 1.588 -9.219 3.575 1.00 0.00 C ATOM 131 O ARG A 10 2.291 -8.680 2.742 1.00 0.00 O ATOM 132 CB ARG A 10 2.559 -11.466 4.056 1.00 0.00 C ATOM 133 CG ARG A 10 3.723 -11.246 3.093 1.00 0.00 C ATOM 134 CD ARG A 10 4.930 -12.066 3.548 1.00 0.00 C ATOM 135 NE ARG A 10 5.230 -11.760 4.980 1.00 0.00 N ATOM 136 CZ ARG A 10 5.866 -10.659 5.331 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.260 -9.777 4.441 1.00 0.00 N ATOM 138 NH2 ARG A 10 6.106 -10.439 6.595 1.00 0.00 N ATOM 0 H ARG A 10 1.773 -10.896 1.452 1.00 0.00 H new ATOM 0 HA ARG A 10 0.466 -10.964 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.821 -11.105 5.050 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.345 -12.531 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.433 -11.538 2.084 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.983 -10.188 3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.726 -13.130 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.795 -11.835 2.927 1.00 0.00 H new ATOM 0 HE ARG A 10 4.936 -12.418 5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.076 -9.935 3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.750 -8.934 4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.803 -11.114 7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.597 -9.592 6.881 1.00 0.00 H new ATOM 152 N CYS A 11 1.022 -8.542 4.537 1.00 0.00 N ATOM 153 CA CYS A 11 1.227 -7.063 4.639 1.00 0.00 C ATOM 154 C CYS A 11 1.136 -6.602 6.093 1.00 0.00 C ATOM 155 O CYS A 11 0.691 -7.324 6.965 1.00 0.00 O ATOM 156 CB CYS A 11 0.148 -6.336 3.832 1.00 0.00 C ATOM 157 SG CYS A 11 -1.498 -6.913 4.337 1.00 0.00 S ATOM 0 H CYS A 11 0.426 -8.947 5.259 1.00 0.00 H new ATOM 0 HA CYS A 11 2.217 -6.830 4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.229 -5.260 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.295 -6.516 2.767 1.00 0.00 H new ATOM 162 N SER A 12 1.532 -5.382 6.340 1.00 0.00 N ATOM 163 CA SER A 12 1.455 -4.816 7.720 1.00 0.00 C ATOM 164 C SER A 12 0.405 -3.690 7.754 1.00 0.00 C ATOM 165 O SER A 12 0.022 -3.219 8.808 1.00 0.00 O ATOM 166 CB SER A 12 2.821 -4.255 8.119 1.00 0.00 C ATOM 167 OG SER A 12 3.803 -5.273 7.980 1.00 0.00 O ATOM 0 H SER A 12 1.910 -4.746 5.638 1.00 0.00 H new ATOM 0 HA SER A 12 1.168 -5.601 8.420 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.074 -3.401 7.491 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.794 -3.897 9.148 1.00 0.00 H new ATOM 0 HG SER A 12 4.681 -4.918 8.233 1.00 0.00 H new ATOM 173 N SER A 13 -0.064 -3.264 6.605 1.00 0.00 N ATOM 174 CA SER A 13 -1.086 -2.185 6.540 1.00 0.00 C ATOM 175 C SER A 13 -1.711 -2.207 5.143 1.00 0.00 C ATOM 176 O SER A 13 -1.291 -2.963 4.286 1.00 0.00 O ATOM 177 CB SER A 13 -0.421 -0.830 6.784 1.00 0.00 C ATOM 178 OG SER A 13 0.886 -0.840 6.224 1.00 0.00 O ATOM 0 H SER A 13 0.227 -3.628 5.698 1.00 0.00 H new ATOM 0 HA SER A 13 -1.851 -2.342 7.300 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.015 -0.034 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.369 -0.625 7.853 1.00 0.00 H new ATOM 0 HG SER A 13 1.314 0.028 6.377 1.00 0.00 H new ATOM 184 N ASN A 14 -2.708 -1.395 4.904 1.00 0.00 N ATOM 185 CA ASN A 14 -3.357 -1.380 3.558 1.00 0.00 C ATOM 186 C ASN A 14 -2.339 -0.953 2.495 1.00 0.00 C ATOM 187 O ASN A 14 -2.345 -1.451 1.383 1.00 0.00 O ATOM 188 CB ASN A 14 -4.529 -0.396 3.568 1.00 0.00 C ATOM 189 CG ASN A 14 -5.806 -1.128 3.987 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.811 -1.854 4.960 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.896 -0.966 3.288 1.00 0.00 N ATOM 0 H ASN A 14 -3.101 -0.742 5.582 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.722 -2.380 3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.324 0.423 4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.657 0.044 2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.752 -1.449 3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.892 -0.356 2.471 1.00 0.00 H new ATOM 198 N ARG A 15 -1.470 -0.033 2.826 1.00 0.00 N ATOM 199 CA ARG A 15 -0.453 0.439 1.838 1.00 0.00 C ATOM 200 C ARG A 15 0.565 -0.664 1.529 1.00 0.00 C ATOM 201 O ARG A 15 1.342 -0.544 0.599 1.00 0.00 O ATOM 202 CB ARG A 15 0.277 1.659 2.403 1.00 0.00 C ATOM 203 CG ARG A 15 -0.480 2.932 2.020 1.00 0.00 C ATOM 204 CD ARG A 15 0.025 4.101 2.868 1.00 0.00 C ATOM 205 NE ARG A 15 1.378 4.518 2.386 1.00 0.00 N ATOM 206 CZ ARG A 15 2.103 5.397 3.049 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.673 5.946 4.162 1.00 0.00 N ATOM 208 NH2 ARG A 15 3.278 5.730 2.587 1.00 0.00 N ATOM 0 H ARG A 15 -1.421 0.414 3.742 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.967 0.704 0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.352 1.581 3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.295 1.698 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.337 3.148 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.550 2.792 2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.670 4.938 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.075 3.809 3.917 1.00 0.00 H new ATOM 0 HE ARG A 15 1.748 4.114 1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.757 5.695 4.534 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.255 6.623 4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.624 5.311 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.850 6.409 3.089 1.00 0.00 H new ATOM 222 N ASP A 16 0.570 -1.736 2.283 1.00 0.00 N ATOM 223 CA ASP A 16 1.539 -2.838 2.010 1.00 0.00 C ATOM 224 C ASP A 16 0.917 -3.863 1.054 1.00 0.00 C ATOM 225 O ASP A 16 1.397 -4.975 0.940 1.00 0.00 O ATOM 226 CB ASP A 16 1.894 -3.528 3.324 1.00 0.00 C ATOM 227 CG ASP A 16 3.108 -2.841 3.953 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.213 -3.111 3.511 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.912 -2.055 4.866 1.00 0.00 O ATOM 0 H ASP A 16 -0.055 -1.894 3.074 1.00 0.00 H new ATOM 0 HA ASP A 16 2.436 -2.421 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.046 -3.488 4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.111 -4.581 3.146 1.00 0.00 H new ATOM 234 N CYS A 17 -0.148 -3.508 0.367 1.00 0.00 N ATOM 235 CA CYS A 17 -0.787 -4.478 -0.571 1.00 0.00 C ATOM 236 C CYS A 17 -0.692 -3.958 -2.008 1.00 0.00 C ATOM 237 O CYS A 17 -0.027 -2.975 -2.276 1.00 0.00 O ATOM 238 CB CYS A 17 -2.252 -4.666 -0.186 1.00 0.00 C ATOM 239 SG CYS A 17 -2.342 -5.520 1.402 1.00 0.00 S ATOM 0 H CYS A 17 -0.596 -2.593 0.418 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.268 -5.434 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.751 -3.699 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.771 -5.242 -0.952 1.00 0.00 H new ATOM 244 N CYS A 18 -1.345 -4.619 -2.936 1.00 0.00 N ATOM 245 CA CYS A 18 -1.284 -4.173 -4.362 1.00 0.00 C ATOM 246 C CYS A 18 -2.671 -3.713 -4.820 1.00 0.00 C ATOM 247 O CYS A 18 -3.617 -3.703 -4.055 1.00 0.00 O ATOM 248 CB CYS A 18 -0.811 -5.335 -5.244 1.00 0.00 C ATOM 249 SG CYS A 18 0.742 -6.003 -4.590 1.00 0.00 S ATOM 0 H CYS A 18 -1.916 -5.447 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.583 -3.343 -4.449 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.571 -6.116 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.668 -4.992 -6.269 1.00 0.00 H new ATOM 0 HG CYS A 18 1.610 -5.043 -4.467 1.00 0.00 H new ATOM 254 N GLU A 19 -2.792 -3.326 -6.066 1.00 0.00 N ATOM 255 CA GLU A 19 -4.109 -2.853 -6.590 1.00 0.00 C ATOM 256 C GLU A 19 -5.139 -3.984 -6.520 1.00 0.00 C ATOM 257 O GLU A 19 -6.248 -3.794 -6.058 1.00 0.00 O ATOM 258 CB GLU A 19 -3.945 -2.405 -8.044 1.00 0.00 C ATOM 259 CG GLU A 19 -5.089 -1.463 -8.422 1.00 0.00 C ATOM 260 CD GLU A 19 -6.338 -2.282 -8.753 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.337 -2.936 -9.783 1.00 0.00 O ATOM 262 OE2 GLU A 19 -7.274 -2.241 -7.972 1.00 0.00 O ATOM 0 H GLU A 19 -2.031 -3.318 -6.745 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.456 -2.017 -5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.987 -1.901 -8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.941 -3.272 -8.704 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.297 -0.779 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.804 -0.853 -9.279 1.00 0.00 H new ATOM 269 N LEU A 20 -4.783 -5.161 -6.977 1.00 0.00 N ATOM 270 CA LEU A 20 -5.740 -6.312 -6.943 1.00 0.00 C ATOM 271 C LEU A 20 -6.232 -6.549 -5.507 1.00 0.00 C ATOM 272 O LEU A 20 -7.289 -7.110 -5.291 1.00 0.00 O ATOM 273 CB LEU A 20 -5.034 -7.576 -7.457 1.00 0.00 C ATOM 274 CG LEU A 20 -5.984 -8.405 -8.337 1.00 0.00 C ATOM 275 CD1 LEU A 20 -7.225 -8.808 -7.534 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.410 -7.583 -9.557 1.00 0.00 C ATOM 0 H LEU A 20 -3.868 -5.374 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.596 -6.083 -7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.149 -7.298 -8.029 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.693 -8.177 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.464 -9.304 -8.669 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.892 -9.395 -8.165 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.923 -9.404 -6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.744 -7.912 -7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.083 -8.175 -10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.922 -6.679 -9.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.529 -7.309 -10.137 1.00 0.00 H new ATOM 288 N THR A 21 -5.474 -6.118 -4.531 1.00 0.00 N ATOM 289 CA THR A 21 -5.886 -6.305 -3.111 1.00 0.00 C ATOM 290 C THR A 21 -5.717 -4.973 -2.370 1.00 0.00 C ATOM 291 O THR A 21 -4.682 -4.726 -1.793 1.00 0.00 O ATOM 292 CB THR A 21 -4.995 -7.366 -2.459 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.636 -6.953 -2.543 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.173 -8.701 -3.186 1.00 0.00 C ATOM 0 H THR A 21 -4.581 -5.641 -4.660 1.00 0.00 H new ATOM 0 HA THR A 21 -6.926 -6.628 -3.064 1.00 0.00 H new ATOM 0 HB THR A 21 -5.275 -7.487 -1.413 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.593 -5.975 -2.586 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.538 -9.456 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.215 -9.014 -3.122 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.892 -8.585 -4.233 1.00 0.00 H new ATOM 302 N PRO A 22 -6.733 -4.140 -2.410 1.00 0.00 N ATOM 303 CA PRO A 22 -6.712 -2.802 -1.742 1.00 0.00 C ATOM 304 C PRO A 22 -6.929 -2.905 -0.226 1.00 0.00 C ATOM 305 O PRO A 22 -7.042 -1.892 0.443 1.00 0.00 O ATOM 306 CB PRO A 22 -7.858 -2.051 -2.403 1.00 0.00 C ATOM 307 CG PRO A 22 -8.826 -3.091 -2.931 1.00 0.00 C ATOM 308 CD PRO A 22 -8.042 -4.389 -3.118 1.00 0.00 C ATOM 0 HA PRO A 22 -5.748 -2.306 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.351 -1.394 -1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.490 -1.421 -3.213 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.651 -3.237 -2.233 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.262 -2.766 -3.876 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.572 -5.239 -2.688 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.887 -4.611 -4.174 1.00 0.00 H new ATOM 316 N VAL A 23 -6.987 -4.096 0.331 1.00 0.00 N ATOM 317 CA VAL A 23 -7.195 -4.203 1.810 1.00 0.00 C ATOM 318 C VAL A 23 -6.097 -5.061 2.456 1.00 0.00 C ATOM 319 O VAL A 23 -5.604 -6.008 1.876 1.00 0.00 O ATOM 320 CB VAL A 23 -8.582 -4.799 2.097 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.683 -6.229 1.565 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.838 -4.799 3.607 1.00 0.00 C ATOM 0 H VAL A 23 -6.901 -4.982 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.139 -3.205 2.244 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.330 -4.187 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.674 -6.628 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.518 -6.229 0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.929 -6.851 2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.822 -5.222 3.809 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.076 -5.398 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.798 -3.777 3.983 1.00 0.00 H new ATOM 332 N CYS A 24 -5.731 -4.727 3.667 1.00 0.00 N ATOM 333 CA CYS A 24 -4.683 -5.502 4.395 1.00 0.00 C ATOM 334 C CYS A 24 -5.278 -5.960 5.730 1.00 0.00 C ATOM 335 O CYS A 24 -5.272 -5.232 6.705 1.00 0.00 O ATOM 336 CB CYS A 24 -3.461 -4.602 4.635 1.00 0.00 C ATOM 337 SG CYS A 24 -2.183 -5.478 5.586 1.00 0.00 S ATOM 0 H CYS A 24 -6.119 -3.941 4.188 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.366 -6.368 3.814 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.050 -4.278 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.766 -3.703 5.171 1.00 0.00 H new ATOM 342 N LYS A 25 -5.799 -7.157 5.770 1.00 0.00 N ATOM 343 CA LYS A 25 -6.410 -7.671 7.033 1.00 0.00 C ATOM 344 C LYS A 25 -5.801 -9.027 7.389 1.00 0.00 C ATOM 345 O LYS A 25 -5.385 -9.774 6.526 1.00 0.00 O ATOM 346 CB LYS A 25 -7.922 -7.826 6.841 1.00 0.00 C ATOM 347 CG LYS A 25 -8.196 -8.701 5.615 1.00 0.00 C ATOM 348 CD LYS A 25 -9.595 -9.311 5.728 1.00 0.00 C ATOM 349 CE LYS A 25 -10.626 -8.335 5.156 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.950 -9.011 5.059 1.00 0.00 N ATOM 0 H LYS A 25 -5.829 -7.803 4.981 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.213 -6.966 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.367 -8.276 7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.385 -6.848 6.713 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.119 -8.106 4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.448 -9.490 5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.635 -10.257 5.188 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.825 -9.529 6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.701 -7.454 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.309 -7.990 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.651 -8.348 4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.872 -9.838 4.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.253 -9.319 6.005 1.00 0.00 H new ATOM 364 N ARG A 26 -5.746 -9.344 8.660 1.00 0.00 N ATOM 365 CA ARG A 26 -5.164 -10.649 9.100 1.00 0.00 C ATOM 366 C ARG A 26 -3.704 -10.741 8.648 1.00 0.00 C ATOM 367 O ARG A 26 -3.195 -11.812 8.377 1.00 0.00 O ATOM 368 CB ARG A 26 -5.960 -11.807 8.497 1.00 0.00 C ATOM 369 CG ARG A 26 -7.375 -11.811 9.078 1.00 0.00 C ATOM 370 CD ARG A 26 -7.381 -12.577 10.402 1.00 0.00 C ATOM 371 NE ARG A 26 -8.792 -12.873 10.800 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.069 -13.743 11.751 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.122 -14.388 12.393 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.316 -13.969 12.062 1.00 0.00 N ATOM 0 H ARG A 26 -6.082 -8.749 9.417 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.212 -10.710 10.187 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.001 -11.708 7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.464 -12.754 8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.718 -10.788 9.236 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.067 -12.274 8.375 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.818 -13.505 10.300 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.889 -11.989 11.177 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.556 -12.392 10.326 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.143 -14.221 12.160 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.365 -15.056 13.125 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.062 -13.475 11.571 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.545 -14.639 12.796 1.00 0.00 H new ATOM 388 N GLY A 27 -3.033 -9.623 8.572 1.00 0.00 N ATOM 389 CA GLY A 27 -1.603 -9.624 8.144 1.00 0.00 C ATOM 390 C GLY A 27 -1.492 -10.163 6.716 1.00 0.00 C ATOM 391 O GLY A 27 -0.495 -10.754 6.345 1.00 0.00 O ATOM 0 H GLY A 27 -3.416 -8.703 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.198 -8.613 8.194 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.011 -10.239 8.822 1.00 0.00 H new ATOM 395 N SER A 28 -2.507 -9.961 5.915 1.00 0.00 N ATOM 396 CA SER A 28 -2.466 -10.459 4.510 1.00 0.00 C ATOM 397 C SER A 28 -3.218 -9.488 3.601 1.00 0.00 C ATOM 398 O SER A 28 -3.880 -8.583 4.067 1.00 0.00 O ATOM 399 CB SER A 28 -3.117 -11.840 4.435 1.00 0.00 C ATOM 400 OG SER A 28 -2.140 -12.836 4.710 1.00 0.00 O ATOM 0 H SER A 28 -3.363 -9.472 6.175 1.00 0.00 H new ATOM 0 HA SER A 28 -1.429 -10.531 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.935 -11.909 5.152 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.547 -11.999 3.446 1.00 0.00 H new ATOM 0 HG SER A 28 -1.311 -12.622 4.232 1.00 0.00 H new ATOM 406 N CYS A 29 -3.113 -9.662 2.308 1.00 0.00 N ATOM 407 CA CYS A 29 -3.819 -8.737 1.368 1.00 0.00 C ATOM 408 C CYS A 29 -4.985 -9.453 0.693 1.00 0.00 C ATOM 409 O CYS A 29 -4.874 -10.595 0.287 1.00 0.00 O ATOM 410 CB CYS A 29 -2.850 -8.272 0.280 1.00 0.00 C ATOM 411 SG CYS A 29 -1.510 -7.320 1.020 1.00 0.00 S ATOM 0 H CYS A 29 -2.571 -10.402 1.863 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.190 -7.886 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.446 -9.133 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.378 -7.663 -0.454 1.00 0.00 H new ATOM 416 N VAL A 30 -6.098 -8.776 0.543 1.00 0.00 N ATOM 417 CA VAL A 30 -7.265 -9.394 -0.135 1.00 0.00 C ATOM 418 C VAL A 30 -8.086 -8.295 -0.815 1.00 0.00 C ATOM 419 O VAL A 30 -7.680 -7.141 -0.877 1.00 0.00 O ATOM 420 CB VAL A 30 -8.124 -10.161 0.881 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.258 -11.197 1.599 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.715 -9.197 1.913 1.00 0.00 C ATOM 0 H VAL A 30 -6.242 -7.819 0.865 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.920 -10.103 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.937 -10.658 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.866 -11.742 2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.846 -11.895 0.870 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.443 -10.693 2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.321 -9.755 2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.908 -8.690 2.441 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.337 -8.459 1.407 1.00 0.00 H new