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= -0.012 X(o=-0.012,f=-0.0076) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.397 K(o=-0.4,f=-1.2) USER MOD Single : A 18 CYS SG : rot -170:sc= -2.19 USER MOD Single : A 21 THR OG1 : rot 26:sc= -0.703 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -57:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.267 -5.269 -3.316 1.00 0.00 N ATOM 81 CA PHE A 6 4.702 -6.632 -2.886 1.00 0.00 C ATOM 82 C PHE A 6 3.862 -7.701 -3.595 1.00 0.00 C ATOM 83 O PHE A 6 4.291 -8.285 -4.573 1.00 0.00 O ATOM 84 CB PHE A 6 4.542 -6.763 -1.367 1.00 0.00 C ATOM 85 CG PHE A 6 5.551 -5.880 -0.675 1.00 0.00 C ATOM 86 CD1 PHE A 6 6.916 -6.033 -0.944 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.122 -4.908 0.236 1.00 0.00 C ATOM 88 CE1 PHE A 6 7.853 -5.213 -0.302 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.057 -4.088 0.879 1.00 0.00 C ATOM 90 CZ PHE A 6 7.423 -4.241 0.610 1.00 0.00 C ATOM 0 HA PHE A 6 5.749 -6.776 -3.153 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.532 -6.479 -1.072 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.683 -7.801 -1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.247 -6.783 -1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.069 -4.790 0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.906 -5.330 -0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.725 -3.338 1.582 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.145 -3.609 1.106 1.00 0.00 H new ATOM 100 N GLY A 7 2.675 -7.962 -3.109 1.00 0.00 N ATOM 101 CA GLY A 7 1.808 -8.995 -3.747 1.00 0.00 C ATOM 102 C GLY A 7 2.202 -10.383 -3.240 1.00 0.00 C ATOM 103 O GLY A 7 2.040 -11.372 -3.931 1.00 0.00 O ATOM 0 H GLY A 7 2.269 -7.502 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.761 -8.797 -3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.911 -8.951 -4.831 1.00 0.00 H new ATOM 107 N ASN A 8 2.718 -10.465 -2.039 1.00 0.00 N ATOM 108 CA ASN A 8 3.123 -11.790 -1.481 1.00 0.00 C ATOM 109 C ASN A 8 2.014 -12.358 -0.584 1.00 0.00 C ATOM 110 O ASN A 8 2.199 -13.369 0.068 1.00 0.00 O ATOM 111 CB ASN A 8 4.405 -11.626 -0.663 1.00 0.00 C ATOM 112 CG ASN A 8 5.567 -11.280 -1.595 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.905 -12.046 -2.476 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.197 -10.147 -1.440 1.00 0.00 N ATOM 0 H ASN A 8 2.876 -9.669 -1.420 1.00 0.00 H new ATOM 0 HA ASN A 8 3.295 -12.481 -2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.276 -10.840 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.622 -12.546 -0.120 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.972 -9.906 -2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.914 -9.503 -0.701 1.00 0.00 H new ATOM 121 N GLY A 9 0.863 -11.725 -0.546 1.00 0.00 N ATOM 122 CA GLY A 9 -0.252 -12.237 0.301 1.00 0.00 C ATOM 123 C GLY A 9 -0.071 -11.817 1.769 1.00 0.00 C ATOM 124 O GLY A 9 -0.929 -12.076 2.591 1.00 0.00 O ATOM 0 H GLY A 9 0.652 -10.874 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.202 -11.857 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.294 -13.324 0.233 1.00 0.00 H new ATOM 128 N ARG A 10 1.024 -11.173 2.110 1.00 0.00 N ATOM 129 CA ARG A 10 1.236 -10.748 3.526 1.00 0.00 C ATOM 130 C ARG A 10 1.508 -9.245 3.570 1.00 0.00 C ATOM 131 O ARG A 10 2.214 -8.709 2.735 1.00 0.00 O ATOM 132 CB ARG A 10 2.431 -11.497 4.116 1.00 0.00 C ATOM 133 CG ARG A 10 3.645 -11.301 3.210 1.00 0.00 C ATOM 134 CD ARG A 10 4.822 -12.125 3.736 1.00 0.00 C ATOM 135 NE ARG A 10 5.691 -11.263 4.596 1.00 0.00 N ATOM 136 CZ ARG A 10 6.794 -11.732 5.147 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.179 -12.975 4.966 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.521 -10.941 5.888 1.00 0.00 N ATOM 0 H ARG A 10 1.776 -10.926 1.467 1.00 0.00 H new ATOM 0 HA ARG A 10 0.343 -10.976 4.108 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.647 -11.128 5.119 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.200 -12.558 4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.403 -11.604 2.191 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.916 -10.246 3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.456 -12.977 4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.400 -12.526 2.903 1.00 0.00 H new ATOM 0 HE ARG A 10 5.425 -10.292 4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.621 -13.603 4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.036 -13.312 5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.234 -9.973 6.035 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.376 -11.290 6.320 1.00 0.00 H new ATOM 152 N CYS A 11 0.947 -8.565 4.532 1.00 0.00 N ATOM 153 CA CYS A 11 1.161 -7.087 4.635 1.00 0.00 C ATOM 154 C CYS A 11 1.082 -6.624 6.087 1.00 0.00 C ATOM 155 O CYS A 11 0.602 -7.326 6.956 1.00 0.00 O ATOM 156 CB CYS A 11 0.079 -6.349 3.844 1.00 0.00 C ATOM 157 SG CYS A 11 -1.564 -6.936 4.346 1.00 0.00 S ATOM 0 H CYS A 11 0.348 -8.966 5.254 1.00 0.00 H new ATOM 0 HA CYS A 11 2.150 -6.866 4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.159 -5.276 4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.222 -6.512 2.776 1.00 0.00 H new ATOM 162 N SER A 12 1.526 -5.421 6.334 1.00 0.00 N ATOM 163 CA SER A 12 1.460 -4.849 7.709 1.00 0.00 C ATOM 164 C SER A 12 0.358 -3.784 7.750 1.00 0.00 C ATOM 165 O SER A 12 -0.230 -3.517 8.781 1.00 0.00 O ATOM 166 CB SER A 12 2.804 -4.213 8.066 1.00 0.00 C ATOM 167 OG SER A 12 3.764 -5.238 8.292 1.00 0.00 O ATOM 0 H SER A 12 1.936 -4.804 5.633 1.00 0.00 H new ATOM 0 HA SER A 12 1.238 -5.638 8.428 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.136 -3.560 7.259 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.701 -3.593 8.956 1.00 0.00 H new ATOM 0 HG SER A 12 4.627 -4.833 8.519 1.00 0.00 H new ATOM 173 N SER A 13 0.074 -3.188 6.622 1.00 0.00 N ATOM 174 CA SER A 13 -0.989 -2.149 6.544 1.00 0.00 C ATOM 175 C SER A 13 -1.630 -2.221 5.154 1.00 0.00 C ATOM 176 O SER A 13 -1.267 -3.054 4.344 1.00 0.00 O ATOM 177 CB SER A 13 -0.372 -0.765 6.754 1.00 0.00 C ATOM 178 OG SER A 13 0.659 -0.560 5.797 1.00 0.00 O ATOM 0 H SER A 13 0.543 -3.382 5.738 1.00 0.00 H new ATOM 0 HA SER A 13 -1.740 -2.321 7.315 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.136 0.006 6.653 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.031 -0.683 7.763 1.00 0.00 H new ATOM 0 HG SER A 13 1.055 0.327 5.928 1.00 0.00 H new ATOM 184 N ASN A 14 -2.576 -1.363 4.872 1.00 0.00 N ATOM 185 CA ASN A 14 -3.242 -1.390 3.534 1.00 0.00 C ATOM 186 C ASN A 14 -2.235 -1.010 2.442 1.00 0.00 C ATOM 187 O ASN A 14 -2.265 -1.542 1.347 1.00 0.00 O ATOM 188 CB ASN A 14 -4.404 -0.397 3.523 1.00 0.00 C ATOM 189 CG ASN A 14 -5.682 -1.104 3.981 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.673 -1.829 4.955 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.788 -0.923 3.313 1.00 0.00 N ATOM 0 H ASN A 14 -2.917 -0.644 5.510 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.618 -2.395 3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.185 0.444 4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.540 0.010 2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.645 -1.390 3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.796 -0.314 2.495 1.00 0.00 H new ATOM 198 N ARG A 15 -1.349 -0.091 2.731 1.00 0.00 N ATOM 199 CA ARG A 15 -0.342 0.336 1.711 1.00 0.00 C ATOM 200 C ARG A 15 0.653 -0.792 1.415 1.00 0.00 C ATOM 201 O ARG A 15 1.423 -0.706 0.476 1.00 0.00 O ATOM 202 CB ARG A 15 0.414 1.564 2.226 1.00 0.00 C ATOM 203 CG ARG A 15 -0.272 2.835 1.719 1.00 0.00 C ATOM 204 CD ARG A 15 0.769 3.945 1.532 1.00 0.00 C ATOM 205 NE ARG A 15 0.494 4.673 0.254 1.00 0.00 N ATOM 206 CZ ARG A 15 0.714 4.110 -0.919 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.185 2.888 -1.018 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.459 4.785 -2.006 1.00 0.00 N ATOM 0 H ARG A 15 -1.279 0.383 3.631 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.867 0.581 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.436 1.560 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.449 1.536 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.778 2.635 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.036 3.155 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.734 4.638 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.772 3.519 1.512 1.00 0.00 H new ATOM 0 HE ARG A 15 0.129 5.625 0.290 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.390 2.351 -0.176 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.346 2.476 -1.937 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.094 5.735 -1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.624 4.362 -2.919 1.00 0.00 H new ATOM 222 N ASP A 16 0.649 -1.848 2.194 1.00 0.00 N ATOM 223 CA ASP A 16 1.598 -2.971 1.937 1.00 0.00 C ATOM 224 C ASP A 16 0.960 -3.996 0.986 1.00 0.00 C ATOM 225 O ASP A 16 1.436 -5.111 0.872 1.00 0.00 O ATOM 226 CB ASP A 16 1.938 -3.652 3.259 1.00 0.00 C ATOM 227 CG ASP A 16 3.167 -2.985 3.879 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.187 -1.766 3.939 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.066 -3.703 4.282 1.00 0.00 O ATOM 0 H ASP A 16 0.030 -1.978 2.994 1.00 0.00 H new ATOM 0 HA ASP A 16 2.504 -2.576 1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.092 -3.585 3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.131 -4.712 3.094 1.00 0.00 H new ATOM 234 N CYS A 17 -0.109 -3.638 0.307 1.00 0.00 N ATOM 235 CA CYS A 17 -0.761 -4.609 -0.625 1.00 0.00 C ATOM 236 C CYS A 17 -0.658 -4.101 -2.066 1.00 0.00 C ATOM 237 O CYS A 17 0.044 -3.146 -2.343 1.00 0.00 O ATOM 238 CB CYS A 17 -2.229 -4.776 -0.238 1.00 0.00 C ATOM 239 SG CYS A 17 -2.329 -5.586 1.373 1.00 0.00 S ATOM 0 H CYS A 17 -0.553 -2.721 0.360 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.255 -5.572 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.721 -3.804 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.751 -5.369 -0.990 1.00 0.00 H new ATOM 244 N CYS A 18 -1.344 -4.738 -2.988 1.00 0.00 N ATOM 245 CA CYS A 18 -1.274 -4.298 -4.415 1.00 0.00 C ATOM 246 C CYS A 18 -2.651 -3.820 -4.883 1.00 0.00 C ATOM 247 O CYS A 18 -3.597 -3.775 -4.119 1.00 0.00 O ATOM 248 CB CYS A 18 -0.810 -5.468 -5.291 1.00 0.00 C ATOM 249 SG CYS A 18 0.738 -6.144 -4.633 1.00 0.00 S ATOM 0 H CYS A 18 -1.947 -5.541 -2.812 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.564 -3.476 -4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.576 -6.243 -5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.664 -5.131 -6.317 1.00 0.00 H new ATOM 0 HG CYS A 18 1.239 -6.990 -5.484 1.00 0.00 H new ATOM 254 N GLU A 19 -2.763 -3.454 -6.136 1.00 0.00 N ATOM 255 CA GLU A 19 -4.068 -2.964 -6.672 1.00 0.00 C ATOM 256 C GLU A 19 -5.131 -4.061 -6.563 1.00 0.00 C ATOM 257 O GLU A 19 -6.222 -3.830 -6.076 1.00 0.00 O ATOM 258 CB GLU A 19 -3.895 -2.571 -8.142 1.00 0.00 C ATOM 259 CG GLU A 19 -5.142 -1.825 -8.625 1.00 0.00 C ATOM 260 CD GLU A 19 -4.730 -0.695 -9.572 1.00 0.00 C ATOM 261 OE1 GLU A 19 -3.938 0.136 -9.160 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.215 -0.681 -10.691 1.00 0.00 O ATOM 0 H GLU A 19 -2.001 -3.474 -6.814 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.389 -2.100 -6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.014 -1.940 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.733 -3.461 -8.750 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.815 -2.514 -9.136 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.688 -1.419 -7.773 1.00 0.00 H new ATOM 269 N LEU A 20 -4.825 -5.253 -7.017 1.00 0.00 N ATOM 270 CA LEU A 20 -5.819 -6.372 -6.947 1.00 0.00 C ATOM 271 C LEU A 20 -6.303 -6.565 -5.503 1.00 0.00 C ATOM 272 O LEU A 20 -7.376 -7.090 -5.266 1.00 0.00 O ATOM 273 CB LEU A 20 -5.163 -7.665 -7.437 1.00 0.00 C ATOM 274 CG LEU A 20 -6.235 -8.739 -7.629 1.00 0.00 C ATOM 275 CD1 LEU A 20 -6.730 -8.715 -9.075 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.638 -10.114 -7.317 1.00 0.00 C ATOM 0 H LEU A 20 -3.928 -5.500 -7.434 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.673 -6.126 -7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.639 -7.487 -8.376 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.419 -8.004 -6.716 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.071 -8.543 -6.957 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.494 -9.481 -9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.154 -7.736 -9.298 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.896 -8.911 -9.748 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.400 -10.881 -7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.803 -10.309 -7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.285 -10.132 -6.286 1.00 0.00 H new ATOM 288 N THR A 21 -5.521 -6.145 -4.542 1.00 0.00 N ATOM 289 CA THR A 21 -5.924 -6.296 -3.115 1.00 0.00 C ATOM 290 C THR A 21 -5.688 -4.966 -2.387 1.00 0.00 C ATOM 291 O THR A 21 -4.631 -4.757 -1.834 1.00 0.00 O ATOM 292 CB THR A 21 -5.071 -7.387 -2.464 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.701 -7.005 -2.520 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.268 -8.706 -3.213 1.00 0.00 C ATOM 0 H THR A 21 -4.614 -5.701 -4.688 1.00 0.00 H new ATOM 0 HA THR A 21 -6.977 -6.570 -3.053 1.00 0.00 H new ATOM 0 HB THR A 21 -5.372 -7.517 -1.424 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.635 -6.028 -2.557 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.660 -9.482 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.318 -8.994 -3.172 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.966 -8.582 -4.253 1.00 0.00 H new ATOM 302 N PRO A 22 -6.671 -4.096 -2.406 1.00 0.00 N ATOM 303 CA PRO A 22 -6.583 -2.759 -1.742 1.00 0.00 C ATOM 304 C PRO A 22 -6.835 -2.852 -0.231 1.00 0.00 C ATOM 305 O PRO A 22 -6.932 -1.837 0.435 1.00 0.00 O ATOM 306 CB PRO A 22 -7.675 -1.948 -2.425 1.00 0.00 C ATOM 307 CG PRO A 22 -8.695 -2.933 -2.963 1.00 0.00 C ATOM 308 CD PRO A 22 -8.005 -4.292 -3.082 1.00 0.00 C ATOM 0 HA PRO A 22 -5.592 -2.315 -1.839 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.140 -1.259 -1.720 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.259 -1.346 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.555 -2.997 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.068 -2.606 -3.934 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.585 -5.076 -2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.883 -4.586 -4.125 1.00 0.00 H new ATOM 316 N VAL A 23 -6.938 -4.042 0.325 1.00 0.00 N ATOM 317 CA VAL A 23 -7.179 -4.143 1.800 1.00 0.00 C ATOM 318 C VAL A 23 -6.112 -5.024 2.465 1.00 0.00 C ATOM 319 O VAL A 23 -5.630 -5.983 1.893 1.00 0.00 O ATOM 320 CB VAL A 23 -8.583 -4.710 2.056 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.705 -6.135 1.514 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.867 -4.708 3.562 1.00 0.00 C ATOM 0 H VAL A 23 -6.867 -4.930 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.113 -3.147 2.238 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.309 -4.082 1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.709 -6.513 1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.519 -6.133 0.440 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.974 -6.776 2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.863 -5.110 3.745 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.127 -5.325 4.073 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.813 -3.688 3.941 1.00 0.00 H new ATOM 332 N CYS A 24 -5.751 -4.694 3.679 1.00 0.00 N ATOM 333 CA CYS A 24 -4.730 -5.490 4.421 1.00 0.00 C ATOM 334 C CYS A 24 -5.347 -5.946 5.746 1.00 0.00 C ATOM 335 O CYS A 24 -5.387 -5.205 6.710 1.00 0.00 O ATOM 336 CB CYS A 24 -3.497 -4.610 4.682 1.00 0.00 C ATOM 337 SG CYS A 24 -2.241 -5.525 5.624 1.00 0.00 S ATOM 0 H CYS A 24 -6.126 -3.897 4.193 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.423 -6.361 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.076 -4.276 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.792 -3.717 5.232 1.00 0.00 H new ATOM 342 N LYS A 25 -5.836 -7.156 5.790 1.00 0.00 N ATOM 343 CA LYS A 25 -6.465 -7.670 7.045 1.00 0.00 C ATOM 344 C LYS A 25 -5.807 -8.988 7.459 1.00 0.00 C ATOM 345 O LYS A 25 -5.439 -9.796 6.629 1.00 0.00 O ATOM 346 CB LYS A 25 -7.959 -7.902 6.805 1.00 0.00 C ATOM 347 CG LYS A 25 -8.686 -6.557 6.765 1.00 0.00 C ATOM 348 CD LYS A 25 -10.197 -6.791 6.830 1.00 0.00 C ATOM 349 CE LYS A 25 -10.678 -7.385 5.504 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.805 -8.327 5.761 1.00 0.00 N ATOM 0 H LYS A 25 -5.828 -7.813 5.010 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.328 -6.937 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.108 -8.436 5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.372 -8.527 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.367 -5.934 7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.429 -6.020 5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.436 -7.466 7.651 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.713 -5.852 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.001 -6.589 4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.859 -7.907 5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.132 -8.731 4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.482 -9.092 6.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.588 -7.816 6.216 1.00 0.00 H new ATOM 364 N ARG A 26 -5.665 -9.208 8.743 1.00 0.00 N ATOM 365 CA ARG A 26 -5.038 -10.471 9.238 1.00 0.00 C ATOM 366 C ARG A 26 -3.609 -10.591 8.699 1.00 0.00 C ATOM 367 O ARG A 26 -3.143 -11.672 8.392 1.00 0.00 O ATOM 368 CB ARG A 26 -5.862 -11.674 8.773 1.00 0.00 C ATOM 369 CG ARG A 26 -6.930 -11.997 9.821 1.00 0.00 C ATOM 370 CD ARG A 26 -8.224 -11.259 9.476 1.00 0.00 C ATOM 371 NE ARG A 26 -9.362 -11.865 10.234 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.846 -13.050 9.914 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.354 -13.749 8.918 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.839 -13.538 10.607 1.00 0.00 N ATOM 0 H ARG A 26 -5.959 -8.561 9.474 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.010 -10.450 10.327 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.332 -11.457 7.814 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.213 -12.536 8.622 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.109 -13.072 9.853 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.584 -11.702 10.811 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.130 -10.202 9.725 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.414 -11.319 8.404 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.772 -11.352 11.014 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.578 -13.379 8.369 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.748 -14.663 8.693 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.230 -13.004 11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.224 -14.453 10.372 1.00 0.00 H new ATOM 388 N GLY A 27 -2.913 -9.486 8.586 1.00 0.00 N ATOM 389 CA GLY A 27 -1.510 -9.524 8.071 1.00 0.00 C ATOM 390 C GLY A 27 -1.486 -10.123 6.662 1.00 0.00 C ATOM 391 O GLY A 27 -0.508 -10.716 6.249 1.00 0.00 O ATOM 0 H GLY A 27 -3.258 -8.557 8.829 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.092 -8.517 8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.885 -10.117 8.738 1.00 0.00 H new ATOM 395 N SER A 28 -2.557 -9.971 5.925 1.00 0.00 N ATOM 396 CA SER A 28 -2.608 -10.527 4.542 1.00 0.00 C ATOM 397 C SER A 28 -3.317 -9.534 3.623 1.00 0.00 C ATOM 398 O SER A 28 -3.951 -8.604 4.080 1.00 0.00 O ATOM 399 CB SER A 28 -3.371 -11.851 4.550 1.00 0.00 C ATOM 400 OG SER A 28 -2.480 -12.904 4.899 1.00 0.00 O ATOM 0 H SER A 28 -3.401 -9.483 6.225 1.00 0.00 H new ATOM 0 HA SER A 28 -1.594 -10.698 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.195 -11.805 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.808 -12.038 3.569 1.00 0.00 H new ATOM 0 HG SER A 28 -1.731 -12.922 4.267 1.00 0.00 H new ATOM 406 N CYS A 29 -3.209 -9.717 2.332 1.00 0.00 N ATOM 407 CA CYS A 29 -3.876 -8.774 1.383 1.00 0.00 C ATOM 408 C CYS A 29 -5.059 -9.458 0.703 1.00 0.00 C ATOM 409 O CYS A 29 -4.974 -10.603 0.299 1.00 0.00 O ATOM 410 CB CYS A 29 -2.886 -8.348 0.299 1.00 0.00 C ATOM 411 SG CYS A 29 -1.534 -7.411 1.039 1.00 0.00 S ATOM 0 H CYS A 29 -2.689 -10.477 1.894 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.221 -7.907 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.494 -9.226 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.393 -7.741 -0.451 1.00 0.00 H new ATOM 416 N VAL A 30 -6.152 -8.754 0.543 1.00 0.00 N ATOM 417 CA VAL A 30 -7.327 -9.348 -0.143 1.00 0.00 C ATOM 418 C VAL A 30 -8.114 -8.233 -0.833 1.00 0.00 C ATOM 419 O VAL A 30 -7.697 -7.080 -0.859 1.00 0.00 O ATOM 420 CB VAL A 30 -8.216 -10.087 0.868 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.393 -11.166 1.574 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.759 -9.106 1.908 1.00 0.00 C ATOM 0 H VAL A 30 -6.276 -7.793 0.860 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.991 -10.069 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.051 -10.545 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.022 -11.692 2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.013 -11.874 0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.556 -10.702 2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.388 -9.641 2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.928 -8.640 2.437 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.349 -8.337 1.409 1.00 0.00 H new