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= -0.182 K(o=-0.18,f=-1.9!) 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= -0.148 K(o=-0.15,f=-1.7) USER MOD Single : A 18 CYS SG : rot -160:sc= -2.06 USER MOD Single : A 21 THR OG1 : rot 20:sc= -0.7 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -64:sc= 0.323 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.184 -5.353 -3.223 1.00 0.00 N ATOM 81 CA PHE A 6 4.532 -6.692 -2.661 1.00 0.00 C ATOM 82 C PHE A 6 3.876 -7.798 -3.495 1.00 0.00 C ATOM 83 O PHE A 6 4.507 -8.397 -4.346 1.00 0.00 O ATOM 84 CB PHE A 6 4.053 -6.775 -1.207 1.00 0.00 C ATOM 85 CG PHE A 6 4.879 -5.846 -0.350 1.00 0.00 C ATOM 86 CD1 PHE A 6 4.487 -4.512 -0.187 1.00 0.00 C ATOM 87 CD2 PHE A 6 6.035 -6.319 0.283 1.00 0.00 C ATOM 88 CE1 PHE A 6 5.253 -3.650 0.608 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.800 -5.457 1.078 1.00 0.00 C ATOM 90 CZ PHE A 6 6.409 -4.123 1.240 1.00 0.00 C ATOM 0 HA PHE A 6 5.613 -6.826 -2.692 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.999 -6.504 -1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.141 -7.798 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.594 -4.148 -0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.336 -7.349 0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.952 -2.620 0.733 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.692 -5.821 1.566 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.999 -3.458 1.853 1.00 0.00 H new ATOM 100 N GLY A 7 2.618 -8.074 -3.258 1.00 0.00 N ATOM 101 CA GLY A 7 1.919 -9.141 -4.032 1.00 0.00 C ATOM 102 C GLY A 7 2.259 -10.513 -3.444 1.00 0.00 C ATOM 103 O GLY A 7 2.263 -11.510 -4.141 1.00 0.00 O ATOM 0 H GLY A 7 2.044 -7.603 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.842 -8.979 -4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.218 -9.099 -5.079 1.00 0.00 H new ATOM 107 N ASN A 8 2.543 -10.571 -2.165 1.00 0.00 N ATOM 108 CA ASN A 8 2.882 -11.878 -1.528 1.00 0.00 C ATOM 109 C ASN A 8 1.764 -12.314 -0.568 1.00 0.00 C ATOM 110 O ASN A 8 1.929 -13.249 0.194 1.00 0.00 O ATOM 111 CB ASN A 8 4.192 -11.737 -0.748 1.00 0.00 C ATOM 112 CG ASN A 8 5.375 -11.896 -1.702 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.292 -12.613 -2.679 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.484 -11.252 -1.460 1.00 0.00 N ATOM 0 H ASN A 8 2.554 -9.768 -1.536 1.00 0.00 H new ATOM 0 HA ASN A 8 2.991 -12.632 -2.308 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.234 -10.763 -0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.242 -12.490 0.038 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.279 -11.351 -2.091 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.555 -10.650 -0.640 1.00 0.00 H new ATOM 121 N GLY A 9 0.629 -11.654 -0.599 1.00 0.00 N ATOM 122 CA GLY A 9 -0.494 -12.038 0.306 1.00 0.00 C ATOM 123 C GLY A 9 -0.164 -11.693 1.768 1.00 0.00 C ATOM 124 O GLY A 9 -0.897 -12.063 2.667 1.00 0.00 O ATOM 0 H GLY A 9 0.435 -10.864 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.404 -11.520 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.690 -13.106 0.216 1.00 0.00 H new ATOM 128 N ARG A 10 0.917 -10.989 2.019 1.00 0.00 N ATOM 129 CA ARG A 10 1.272 -10.628 3.424 1.00 0.00 C ATOM 130 C ARG A 10 1.542 -9.126 3.497 1.00 0.00 C ATOM 131 O ARG A 10 2.210 -8.567 2.647 1.00 0.00 O ATOM 132 CB ARG A 10 2.526 -11.391 3.852 1.00 0.00 C ATOM 133 CG ARG A 10 3.629 -11.155 2.824 1.00 0.00 C ATOM 134 CD ARG A 10 4.847 -12.018 3.161 1.00 0.00 C ATOM 135 NE ARG A 10 6.098 -11.247 2.879 1.00 0.00 N ATOM 136 CZ ARG A 10 7.287 -11.729 3.183 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.428 -12.910 3.741 1.00 0.00 N ATOM 138 NH2 ARG A 10 8.349 -11.017 2.921 1.00 0.00 N ATOM 0 H ARG A 10 1.566 -10.651 1.309 1.00 0.00 H new ATOM 0 HA ARG A 10 0.449 -10.891 4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.852 -11.056 4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.309 -12.456 3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.266 -11.397 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.910 -10.102 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.818 -12.313 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.831 -12.934 2.571 1.00 0.00 H new ATOM 0 HE ARG A 10 6.029 -10.328 2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.606 -13.477 3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.359 -13.260 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.253 -10.099 2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.275 -11.378 3.151 1.00 0.00 H new ATOM 152 N CYS A 11 1.016 -8.471 4.495 1.00 0.00 N ATOM 153 CA CYS A 11 1.228 -6.994 4.617 1.00 0.00 C ATOM 154 C CYS A 11 1.200 -6.553 6.077 1.00 0.00 C ATOM 155 O CYS A 11 0.736 -7.259 6.951 1.00 0.00 O ATOM 156 CB CYS A 11 0.114 -6.246 3.879 1.00 0.00 C ATOM 157 SG CYS A 11 -1.509 -6.885 4.390 1.00 0.00 S ATOM 0 H CYS A 11 0.449 -8.890 5.232 1.00 0.00 H new ATOM 0 HA CYS A 11 2.202 -6.765 4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.178 -5.179 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.238 -6.363 2.802 1.00 0.00 H new ATOM 162 N SER A 12 1.662 -5.356 6.323 1.00 0.00 N ATOM 163 CA SER A 12 1.641 -4.799 7.705 1.00 0.00 C ATOM 164 C SER A 12 0.526 -3.748 7.786 1.00 0.00 C ATOM 165 O SER A 12 -0.061 -3.522 8.825 1.00 0.00 O ATOM 166 CB SER A 12 2.988 -4.147 8.020 1.00 0.00 C ATOM 167 OG SER A 12 3.922 -5.154 8.389 1.00 0.00 O ATOM 0 H SER A 12 2.057 -4.735 5.617 1.00 0.00 H new ATOM 0 HA SER A 12 1.459 -5.595 8.427 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.352 -3.598 7.151 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.875 -3.425 8.829 1.00 0.00 H new ATOM 0 HG SER A 12 4.787 -4.740 8.590 1.00 0.00 H new ATOM 173 N SER A 13 0.232 -3.121 6.677 1.00 0.00 N ATOM 174 CA SER A 13 -0.843 -2.094 6.632 1.00 0.00 C ATOM 175 C SER A 13 -1.536 -2.187 5.268 1.00 0.00 C ATOM 176 O SER A 13 -1.217 -3.045 4.467 1.00 0.00 O ATOM 177 CB SER A 13 -0.234 -0.703 6.807 1.00 0.00 C ATOM 178 OG SER A 13 0.810 -0.525 5.858 1.00 0.00 O ATOM 0 H SER A 13 0.702 -3.283 5.786 1.00 0.00 H new ATOM 0 HA SER A 13 -1.562 -2.265 7.433 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.999 0.061 6.671 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.155 -0.588 7.819 1.00 0.00 H new ATOM 0 HG SER A 13 1.202 0.367 5.966 1.00 0.00 H new ATOM 184 N ASN A 14 -2.476 -1.319 4.998 1.00 0.00 N ATOM 185 CA ASN A 14 -3.186 -1.366 3.683 1.00 0.00 C ATOM 186 C ASN A 14 -2.224 -0.975 2.558 1.00 0.00 C ATOM 187 O ASN A 14 -2.282 -1.510 1.464 1.00 0.00 O ATOM 188 CB ASN A 14 -4.370 -0.398 3.705 1.00 0.00 C ATOM 189 CG ASN A 14 -5.616 -1.128 4.209 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.550 -1.882 5.159 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.758 -0.936 3.608 1.00 0.00 N ATOM 0 H ASN A 14 -2.783 -0.580 5.630 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.548 -2.379 3.508 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.147 0.451 4.351 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.547 -0.001 2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.594 -1.419 3.936 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.814 -0.303 2.810 1.00 0.00 H new ATOM 198 N ARG A 15 -1.340 -0.044 2.815 1.00 0.00 N ATOM 199 CA ARG A 15 -0.373 0.393 1.763 1.00 0.00 C ATOM 200 C ARG A 15 0.627 -0.724 1.439 1.00 0.00 C ATOM 201 O ARG A 15 1.368 -0.630 0.478 1.00 0.00 O ATOM 202 CB ARG A 15 0.385 1.630 2.251 1.00 0.00 C ATOM 203 CG ARG A 15 -0.513 2.861 2.125 1.00 0.00 C ATOM 204 CD ARG A 15 0.314 4.124 2.372 1.00 0.00 C ATOM 205 NE ARG A 15 -0.571 5.326 2.276 1.00 0.00 N ATOM 206 CZ ARG A 15 -1.423 5.630 3.236 1.00 0.00 C ATOM 207 NH1 ARG A 15 -1.531 4.895 4.318 1.00 0.00 N ATOM 208 NH2 ARG A 15 -2.176 6.688 3.106 1.00 0.00 N ATOM 0 H ARG A 15 -1.246 0.434 3.711 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.931 0.630 0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.692 1.496 3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.293 1.768 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.962 2.896 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.331 2.803 2.843 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.780 4.080 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.120 4.193 1.641 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.515 5.923 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.948 4.066 4.432 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.198 5.153 5.045 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.101 7.268 2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.839 6.935 3.840 1.00 0.00 H new ATOM 222 N ASP A 16 0.657 -1.779 2.218 1.00 0.00 N ATOM 223 CA ASP A 16 1.610 -2.891 1.935 1.00 0.00 C ATOM 224 C ASP A 16 0.962 -3.922 0.997 1.00 0.00 C ATOM 225 O ASP A 16 1.445 -5.033 0.872 1.00 0.00 O ATOM 226 CB ASP A 16 1.989 -3.574 3.248 1.00 0.00 C ATOM 227 CG ASP A 16 3.227 -2.896 3.839 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.177 -2.696 3.101 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.202 -2.588 5.019 1.00 0.00 O ATOM 0 H ASP A 16 0.062 -1.915 3.036 1.00 0.00 H new ATOM 0 HA ASP A 16 2.499 -2.483 1.454 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.159 -3.517 3.952 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.188 -4.632 3.075 1.00 0.00 H new ATOM 234 N CYS A 17 -0.126 -3.575 0.341 1.00 0.00 N ATOM 235 CA CYS A 17 -0.787 -4.554 -0.576 1.00 0.00 C ATOM 236 C CYS A 17 -0.697 -4.067 -2.027 1.00 0.00 C ATOM 237 O CYS A 17 -0.003 -3.113 -2.325 1.00 0.00 O ATOM 238 CB CYS A 17 -2.250 -4.712 -0.172 1.00 0.00 C ATOM 239 SG CYS A 17 -2.332 -5.532 1.434 1.00 0.00 S ATOM 0 H CYS A 17 -0.578 -2.663 0.403 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.280 -5.516 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.734 -3.737 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.786 -5.296 -0.920 1.00 0.00 H new ATOM 244 N CYS A 18 -1.384 -4.727 -2.934 1.00 0.00 N ATOM 245 CA CYS A 18 -1.326 -4.313 -4.371 1.00 0.00 C ATOM 246 C CYS A 18 -2.700 -3.807 -4.826 1.00 0.00 C ATOM 247 O CYS A 18 -3.641 -3.759 -4.058 1.00 0.00 O ATOM 248 CB CYS A 18 -0.911 -5.512 -5.232 1.00 0.00 C ATOM 249 SG CYS A 18 0.628 -6.221 -4.587 1.00 0.00 S ATOM 0 H CYS A 18 -1.980 -5.532 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.596 -3.512 -4.483 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.699 -6.265 -5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.773 -5.199 -6.267 1.00 0.00 H new ATOM 0 HG CYS A 18 1.199 -6.933 -5.513 1.00 0.00 H new ATOM 254 N GLU A 19 -2.811 -3.421 -6.074 1.00 0.00 N ATOM 255 CA GLU A 19 -4.111 -2.904 -6.598 1.00 0.00 C ATOM 256 C GLU A 19 -5.186 -3.990 -6.504 1.00 0.00 C ATOM 257 O GLU A 19 -6.270 -3.757 -6.001 1.00 0.00 O ATOM 258 CB GLU A 19 -3.939 -2.487 -8.060 1.00 0.00 C ATOM 259 CG GLU A 19 -5.157 -1.677 -8.507 1.00 0.00 C ATOM 260 CD GLU A 19 -5.015 -0.232 -8.025 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.439 0.560 -8.752 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.485 0.057 -6.937 1.00 0.00 O ATOM 0 H GLU A 19 -2.052 -3.443 -6.755 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.419 -2.045 -6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.032 -1.893 -8.175 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.825 -3.369 -8.690 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.245 -1.702 -9.593 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.068 -2.118 -8.103 1.00 0.00 H new ATOM 269 N LEU A 20 -4.898 -5.176 -6.985 1.00 0.00 N ATOM 270 CA LEU A 20 -5.903 -6.287 -6.927 1.00 0.00 C ATOM 271 C LEU A 20 -6.382 -6.492 -5.481 1.00 0.00 C ATOM 272 O LEU A 20 -7.462 -6.998 -5.242 1.00 0.00 O ATOM 273 CB LEU A 20 -5.258 -7.584 -7.441 1.00 0.00 C ATOM 274 CG LEU A 20 -6.247 -8.367 -8.317 1.00 0.00 C ATOM 275 CD1 LEU A 20 -7.504 -8.714 -7.513 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.636 -7.528 -9.537 1.00 0.00 C ATOM 0 H LEU A 20 -4.008 -5.424 -7.417 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.758 -6.027 -7.551 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.362 -7.349 -8.015 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.944 -8.199 -6.598 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.769 -9.289 -8.648 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.198 -9.269 -8.144 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.229 -9.324 -6.653 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.981 -7.796 -7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.338 -8.088 -10.155 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.104 -6.601 -9.207 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.744 -7.297 -10.119 1.00 0.00 H new ATOM 288 N THR A 21 -5.584 -6.095 -4.524 1.00 0.00 N ATOM 289 CA THR A 21 -5.971 -6.251 -3.097 1.00 0.00 C ATOM 290 C THR A 21 -5.699 -4.930 -2.370 1.00 0.00 C ATOM 291 O THR A 21 -4.623 -4.733 -1.853 1.00 0.00 O ATOM 292 CB THR A 21 -5.128 -7.362 -2.466 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.758 -6.974 -2.472 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.297 -8.652 -3.269 1.00 0.00 C ATOM 0 H THR A 21 -4.672 -5.665 -4.676 1.00 0.00 H new ATOM 0 HA THR A 21 -7.027 -6.509 -3.019 1.00 0.00 H new ATOM 0 HB THR A 21 -5.456 -7.530 -1.440 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.694 -6.000 -2.564 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.696 -9.442 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.346 -8.947 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.969 -8.487 -4.295 1.00 0.00 H new ATOM 302 N PRO A 22 -6.670 -4.046 -2.349 1.00 0.00 N ATOM 303 CA PRO A 22 -6.539 -2.716 -1.684 1.00 0.00 C ATOM 304 C PRO A 22 -6.797 -2.811 -0.176 1.00 0.00 C ATOM 305 O PRO A 22 -6.902 -1.796 0.491 1.00 0.00 O ATOM 306 CB PRO A 22 -7.601 -1.870 -2.369 1.00 0.00 C ATOM 307 CG PRO A 22 -8.653 -2.820 -2.912 1.00 0.00 C ATOM 308 CD PRO A 22 -8.030 -4.217 -2.972 1.00 0.00 C ATOM 0 HA PRO A 22 -5.536 -2.299 -1.776 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.045 -1.166 -1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.163 -1.281 -3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.535 -2.821 -2.271 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.979 -2.504 -3.903 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.630 -4.944 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.955 -4.575 -3.999 1.00 0.00 H new ATOM 316 N VAL A 23 -6.898 -4.003 0.376 1.00 0.00 N ATOM 317 CA VAL A 23 -7.145 -4.108 1.848 1.00 0.00 C ATOM 318 C VAL A 23 -6.088 -4.999 2.514 1.00 0.00 C ATOM 319 O VAL A 23 -5.620 -5.968 1.947 1.00 0.00 O ATOM 320 CB VAL A 23 -8.554 -4.666 2.090 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.685 -6.080 1.526 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.848 -4.682 3.595 1.00 0.00 C ATOM 0 H VAL A 23 -6.821 -4.890 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.072 -3.116 2.293 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.273 -4.024 1.580 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.692 -6.453 1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.495 -6.063 0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.961 -6.734 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.849 -5.078 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.117 -5.312 4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.788 -3.667 3.988 1.00 0.00 H new ATOM 332 N CYS A 24 -5.717 -4.664 3.724 1.00 0.00 N ATOM 333 CA CYS A 24 -4.700 -5.466 4.465 1.00 0.00 C ATOM 334 C CYS A 24 -5.327 -5.934 5.782 1.00 0.00 C ATOM 335 O CYS A 24 -5.380 -5.198 6.750 1.00 0.00 O ATOM 336 CB CYS A 24 -3.468 -4.590 4.739 1.00 0.00 C ATOM 337 SG CYS A 24 -2.219 -5.508 5.686 1.00 0.00 S ATOM 0 H CYS A 24 -6.081 -3.859 4.235 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.388 -6.332 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.039 -4.253 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.766 -3.698 5.291 1.00 0.00 H new ATOM 342 N LYS A 25 -5.807 -7.150 5.816 1.00 0.00 N ATOM 343 CA LYS A 25 -6.442 -7.674 7.061 1.00 0.00 C ATOM 344 C LYS A 25 -5.789 -8.998 7.462 1.00 0.00 C ATOM 345 O LYS A 25 -5.395 -9.785 6.623 1.00 0.00 O ATOM 346 CB LYS A 25 -7.934 -7.903 6.814 1.00 0.00 C ATOM 347 CG LYS A 25 -8.661 -6.557 6.786 1.00 0.00 C ATOM 348 CD LYS A 25 -10.159 -6.792 6.582 1.00 0.00 C ATOM 349 CE LYS A 25 -10.419 -7.242 5.141 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.467 -8.302 5.135 1.00 0.00 N ATOM 0 H LYS A 25 -5.786 -7.804 5.033 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.307 -6.948 7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.081 -8.427 5.869 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.350 -8.536 7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.490 -6.019 7.719 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.267 -5.935 5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.517 -7.549 7.280 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.713 -5.877 6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.740 -6.394 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.500 -7.622 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.645 -8.609 4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.143 -9.114 5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.345 -7.924 5.544 1.00 0.00 H new ATOM 364 N ARG A 26 -5.680 -9.248 8.744 1.00 0.00 N ATOM 365 CA ARG A 26 -5.061 -10.520 9.226 1.00 0.00 C ATOM 366 C ARG A 26 -3.619 -10.624 8.719 1.00 0.00 C ATOM 367 O ARG A 26 -3.136 -11.700 8.418 1.00 0.00 O ATOM 368 CB ARG A 26 -5.872 -11.714 8.713 1.00 0.00 C ATOM 369 CG ARG A 26 -6.982 -12.045 9.716 1.00 0.00 C ATOM 370 CD ARG A 26 -8.225 -11.198 9.419 1.00 0.00 C ATOM 371 NE ARG A 26 -9.366 -12.097 9.061 1.00 0.00 N ATOM 372 CZ ARG A 26 -10.013 -12.786 9.982 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.685 -12.715 11.251 1.00 0.00 N ATOM 374 NH2 ARG A 26 -11.002 -13.558 9.621 1.00 0.00 N ATOM 0 H ARG A 26 -5.996 -8.619 9.482 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.058 -10.524 10.316 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.304 -11.483 7.739 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.221 -12.578 8.576 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.231 -13.105 9.659 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.635 -11.854 10.731 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.483 -10.594 10.289 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.021 -10.508 8.600 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.650 -12.179 8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.913 -12.117 11.546 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.202 -13.258 11.943 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.266 -13.623 8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.511 -14.096 10.322 1.00 0.00 H new ATOM 388 N GLY A 27 -2.929 -9.515 8.629 1.00 0.00 N ATOM 389 CA GLY A 27 -1.514 -9.538 8.149 1.00 0.00 C ATOM 390 C GLY A 27 -1.454 -10.112 6.731 1.00 0.00 C ATOM 391 O GLY A 27 -0.463 -10.694 6.330 1.00 0.00 O ATOM 0 H GLY A 27 -3.287 -8.590 8.869 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.101 -8.529 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.903 -10.141 8.821 1.00 0.00 H new ATOM 395 N SER A 28 -2.507 -9.952 5.970 1.00 0.00 N ATOM 396 CA SER A 28 -2.520 -10.485 4.576 1.00 0.00 C ATOM 397 C SER A 28 -3.240 -9.495 3.662 1.00 0.00 C ATOM 398 O SER A 28 -3.879 -8.571 4.123 1.00 0.00 O ATOM 399 CB SER A 28 -3.246 -11.829 4.549 1.00 0.00 C ATOM 400 OG SER A 28 -2.376 -12.844 5.030 1.00 0.00 O ATOM 0 H SER A 28 -3.361 -9.473 6.256 1.00 0.00 H new ATOM 0 HA SER A 28 -1.496 -10.622 4.229 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.144 -11.782 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.567 -12.061 3.534 1.00 0.00 H new ATOM 0 HG SER A 28 -1.609 -12.931 4.426 1.00 0.00 H new ATOM 406 N CYS A 29 -3.138 -9.676 2.371 1.00 0.00 N ATOM 407 CA CYS A 29 -3.816 -8.735 1.426 1.00 0.00 C ATOM 408 C CYS A 29 -4.990 -9.430 0.743 1.00 0.00 C ATOM 409 O CYS A 29 -4.901 -10.584 0.366 1.00 0.00 O ATOM 410 CB CYS A 29 -2.831 -8.296 0.342 1.00 0.00 C ATOM 411 SG CYS A 29 -1.497 -7.336 1.083 1.00 0.00 S ATOM 0 H CYS A 29 -2.616 -10.433 1.929 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.170 -7.874 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.424 -9.169 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.346 -7.699 -0.411 1.00 0.00 H new ATOM 416 N VAL A 30 -6.078 -8.726 0.550 1.00 0.00 N ATOM 417 CA VAL A 30 -7.240 -9.333 -0.143 1.00 0.00 C ATOM 418 C VAL A 30 -8.003 -8.231 -0.879 1.00 0.00 C ATOM 419 O VAL A 30 -7.655 -7.056 -0.808 1.00 0.00 O ATOM 420 CB VAL A 30 -8.151 -10.047 0.865 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.346 -11.116 1.606 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.707 -9.045 1.876 1.00 0.00 C ATOM 0 H VAL A 30 -6.205 -7.758 0.845 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.895 -10.076 -0.862 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.980 -10.510 0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.990 -11.625 2.323 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.957 -11.840 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.516 -10.646 2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.352 -9.564 2.586 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.883 -8.574 2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.283 -8.282 1.353 1.00 0.00 H new