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= -0.461 K(o=-0.46,f=-4.2!) USER MOD Single : A 12 SER OG : rot -29:sc= 0.468 USER MOD Single : A 13 SER OG : rot -63:sc= 0.404 USER MOD Single : A 14 ASN : amide:sc= -0.396 K(o=-0.4,f=-0.95) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.7 USER MOD Single : A 21 THR OG1 : rot 31:sc= -0.658 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -53:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.336 -5.425 -3.317 1.00 0.00 N ATOM 81 CA PHE A 6 4.752 -6.834 -3.059 1.00 0.00 C ATOM 82 C PHE A 6 3.712 -7.796 -3.642 1.00 0.00 C ATOM 83 O PHE A 6 3.908 -8.363 -4.702 1.00 0.00 O ATOM 84 CB PHE A 6 4.878 -7.060 -1.549 1.00 0.00 C ATOM 85 CG PHE A 6 6.062 -6.287 -1.020 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.363 -6.700 -1.332 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.859 -5.160 -0.216 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.461 -5.983 -0.840 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.957 -4.444 0.275 1.00 0.00 C ATOM 90 CZ PHE A 6 8.258 -4.855 -0.037 1.00 0.00 C ATOM 0 HA PHE A 6 5.715 -7.020 -3.534 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.966 -6.739 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.001 -8.122 -1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.520 -7.571 -1.951 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.855 -4.843 0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.465 -6.301 -1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.800 -3.574 0.895 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.105 -4.302 0.342 1.00 0.00 H new ATOM 100 N GLY A 7 2.613 -7.983 -2.959 1.00 0.00 N ATOM 101 CA GLY A 7 1.556 -8.908 -3.465 1.00 0.00 C ATOM 102 C GLY A 7 1.896 -10.346 -3.066 1.00 0.00 C ATOM 103 O GLY A 7 1.523 -11.288 -3.740 1.00 0.00 O ATOM 0 H GLY A 7 2.401 -7.533 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.586 -8.626 -3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.479 -8.830 -4.549 1.00 0.00 H new ATOM 107 N ASN A 8 2.599 -10.523 -1.973 1.00 0.00 N ATOM 108 CA ASN A 8 2.963 -11.900 -1.527 1.00 0.00 C ATOM 109 C ASN A 8 1.883 -12.459 -0.589 1.00 0.00 C ATOM 110 O ASN A 8 2.080 -13.477 0.047 1.00 0.00 O ATOM 111 CB ASN A 8 4.303 -11.856 -0.788 1.00 0.00 C ATOM 112 CG ASN A 8 5.411 -11.452 -1.762 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.169 -10.728 -2.708 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.624 -11.893 -1.571 1.00 0.00 N ATOM 0 H ASN A 8 2.936 -9.771 -1.372 1.00 0.00 H new ATOM 0 HA ASN A 8 3.042 -12.546 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.252 -11.145 0.037 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.523 -12.832 -0.355 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.370 -11.630 -2.216 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.827 -12.500 -0.777 1.00 0.00 H new ATOM 121 N GLY A 9 0.742 -11.811 -0.502 1.00 0.00 N ATOM 122 CA GLY A 9 -0.344 -12.314 0.386 1.00 0.00 C ATOM 123 C GLY A 9 -0.108 -11.888 1.844 1.00 0.00 C ATOM 124 O GLY A 9 -0.941 -12.132 2.696 1.00 0.00 O ATOM 0 H GLY A 9 0.522 -10.955 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.305 -11.931 0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.394 -13.401 0.325 1.00 0.00 H new ATOM 128 N ARG A 10 1.006 -11.255 2.142 1.00 0.00 N ATOM 129 CA ARG A 10 1.272 -10.822 3.548 1.00 0.00 C ATOM 130 C ARG A 10 1.568 -9.324 3.565 1.00 0.00 C ATOM 131 O ARG A 10 2.285 -8.815 2.725 1.00 0.00 O ATOM 132 CB ARG A 10 2.474 -11.586 4.105 1.00 0.00 C ATOM 133 CG ARG A 10 3.654 -11.434 3.150 1.00 0.00 C ATOM 134 CD ARG A 10 4.820 -12.301 3.629 1.00 0.00 C ATOM 135 NE ARG A 10 6.113 -11.610 3.331 1.00 0.00 N ATOM 136 CZ ARG A 10 6.470 -10.515 3.972 1.00 0.00 C ATOM 137 NH1 ARG A 10 5.709 -9.983 4.901 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.607 -9.947 3.677 1.00 0.00 N ATOM 0 H ARG A 10 1.738 -11.022 1.472 1.00 0.00 H new ATOM 0 HA ARG A 10 0.398 -11.031 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.738 -11.203 5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.224 -12.640 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.359 -11.728 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.961 -10.389 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.733 -12.486 4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.792 -13.272 3.134 1.00 0.00 H new ATOM 0 HE ARG A 10 6.731 -11.994 2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.818 -10.418 5.141 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.009 -9.135 5.382 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.207 -10.351 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.895 -9.099 4.165 1.00 0.00 H new ATOM 152 N CYS A 11 1.013 -8.618 4.512 1.00 0.00 N ATOM 153 CA CYS A 11 1.247 -7.143 4.587 1.00 0.00 C ATOM 154 C CYS A 11 1.162 -6.652 6.031 1.00 0.00 C ATOM 155 O CYS A 11 0.743 -7.363 6.925 1.00 0.00 O ATOM 156 CB CYS A 11 0.180 -6.411 3.767 1.00 0.00 C ATOM 157 SG CYS A 11 -1.475 -6.949 4.285 1.00 0.00 S ATOM 0 H CYS A 11 0.406 -8.997 5.239 1.00 0.00 H new ATOM 0 HA CYS A 11 2.242 -6.938 4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.281 -5.334 3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.322 -6.614 2.706 1.00 0.00 H new ATOM 162 N SER A 12 1.534 -5.418 6.246 1.00 0.00 N ATOM 163 CA SER A 12 1.460 -4.821 7.612 1.00 0.00 C ATOM 164 C SER A 12 0.470 -3.640 7.606 1.00 0.00 C ATOM 165 O SER A 12 0.162 -3.075 8.638 1.00 0.00 O ATOM 166 CB SER A 12 2.845 -4.327 8.031 1.00 0.00 C ATOM 167 OG SER A 12 2.750 -3.679 9.293 1.00 0.00 O ATOM 0 H SER A 12 1.890 -4.791 5.525 1.00 0.00 H new ATOM 0 HA SER A 12 1.117 -5.577 8.319 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.540 -5.165 8.091 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.239 -3.638 7.284 1.00 0.00 H new ATOM 0 HG SER A 12 1.856 -3.290 9.395 1.00 0.00 H new ATOM 173 N SER A 13 -0.031 -3.269 6.449 1.00 0.00 N ATOM 174 CA SER A 13 -0.997 -2.142 6.352 1.00 0.00 C ATOM 175 C SER A 13 -1.633 -2.180 4.961 1.00 0.00 C ATOM 176 O SER A 13 -1.234 -2.963 4.118 1.00 0.00 O ATOM 177 CB SER A 13 -0.262 -0.815 6.547 1.00 0.00 C ATOM 178 OG SER A 13 0.786 -0.714 5.593 1.00 0.00 O ATOM 0 H SER A 13 0.197 -3.711 5.558 1.00 0.00 H new ATOM 0 HA SER A 13 -1.764 -2.233 7.121 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.955 0.018 6.432 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.143 -0.756 7.557 1.00 0.00 H new ATOM 0 HG SER A 13 1.441 -1.426 5.750 1.00 0.00 H new ATOM 184 N ASN A 14 -2.616 -1.356 4.712 1.00 0.00 N ATOM 185 CA ASN A 14 -3.276 -1.358 3.370 1.00 0.00 C ATOM 186 C ASN A 14 -2.259 -0.986 2.286 1.00 0.00 C ATOM 187 O ASN A 14 -2.280 -1.525 1.193 1.00 0.00 O ATOM 188 CB ASN A 14 -4.423 -0.345 3.365 1.00 0.00 C ATOM 189 CG ASN A 14 -5.714 -1.036 3.809 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.730 -1.742 4.798 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.805 -0.864 3.113 1.00 0.00 N ATOM 0 H ASN A 14 -2.992 -0.681 5.378 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.667 -2.355 3.165 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.193 0.484 4.034 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.547 0.075 2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.670 -1.322 3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.792 -0.272 2.283 1.00 0.00 H new ATOM 198 N ARG A 15 -1.373 -0.067 2.577 1.00 0.00 N ATOM 199 CA ARG A 15 -0.356 0.350 1.563 1.00 0.00 C ATOM 200 C ARG A 15 0.644 -0.781 1.291 1.00 0.00 C ATOM 201 O ARG A 15 1.422 -0.705 0.358 1.00 0.00 O ATOM 202 CB ARG A 15 0.394 1.582 2.070 1.00 0.00 C ATOM 203 CG ARG A 15 0.980 2.348 0.883 1.00 0.00 C ATOM 204 CD ARG A 15 2.291 3.017 1.303 1.00 0.00 C ATOM 205 NE ARG A 15 2.868 3.757 0.138 1.00 0.00 N ATOM 206 CZ ARG A 15 4.032 4.370 0.221 1.00 0.00 C ATOM 207 NH1 ARG A 15 4.738 4.359 1.330 1.00 0.00 N ATOM 208 NH2 ARG A 15 4.495 5.002 -0.823 1.00 0.00 N ATOM 0 H ARG A 15 -1.310 0.413 3.475 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.873 0.585 0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.282 2.225 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.190 1.281 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.157 1.668 0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.271 3.100 0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.113 3.703 2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.998 2.266 1.657 1.00 0.00 H new ATOM 0 HE ARG A 15 2.349 3.788 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.388 3.868 2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.636 4.841 1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.957 5.017 -1.690 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.394 5.480 -0.772 1.00 0.00 H new ATOM 222 N ASP A 16 0.633 -1.825 2.083 1.00 0.00 N ATOM 223 CA ASP A 16 1.585 -2.950 1.851 1.00 0.00 C ATOM 224 C ASP A 16 0.963 -3.987 0.903 1.00 0.00 C ATOM 225 O ASP A 16 1.447 -5.099 0.801 1.00 0.00 O ATOM 226 CB ASP A 16 1.911 -3.616 3.187 1.00 0.00 C ATOM 227 CG ASP A 16 3.131 -2.938 3.812 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.179 -2.954 3.187 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.996 -2.414 4.905 1.00 0.00 O ATOM 0 H ASP A 16 0.006 -1.945 2.879 1.00 0.00 H new ATOM 0 HA ASP A 16 2.496 -2.558 1.398 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.057 -3.543 3.860 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.109 -4.677 3.037 1.00 0.00 H new ATOM 234 N CYS A 17 -0.102 -3.643 0.210 1.00 0.00 N ATOM 235 CA CYS A 17 -0.737 -4.627 -0.721 1.00 0.00 C ATOM 236 C CYS A 17 -0.665 -4.106 -2.160 1.00 0.00 C ATOM 237 O CYS A 17 0.002 -3.127 -2.438 1.00 0.00 O ATOM 238 CB CYS A 17 -2.196 -4.839 -0.322 1.00 0.00 C ATOM 239 SG CYS A 17 -2.258 -5.618 1.306 1.00 0.00 S ATOM 0 H CYS A 17 -0.553 -2.729 0.251 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.203 -5.575 -0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.723 -3.885 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.700 -5.466 -1.058 1.00 0.00 H new ATOM 244 N CYS A 18 -1.338 -4.762 -3.079 1.00 0.00 N ATOM 245 CA CYS A 18 -1.296 -4.311 -4.504 1.00 0.00 C ATOM 246 C CYS A 18 -2.690 -3.862 -4.953 1.00 0.00 C ATOM 247 O CYS A 18 -3.629 -3.851 -4.180 1.00 0.00 O ATOM 248 CB CYS A 18 -0.820 -5.464 -5.397 1.00 0.00 C ATOM 249 SG CYS A 18 0.744 -6.129 -4.765 1.00 0.00 S ATOM 0 H CYS A 18 -1.912 -5.587 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.604 -3.473 -4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.575 -6.250 -5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.689 -5.113 -6.420 1.00 0.00 H new ATOM 0 HG CYS A 18 1.246 -6.956 -5.633 1.00 0.00 H new ATOM 254 N GLU A 19 -2.824 -3.489 -6.202 1.00 0.00 N ATOM 255 CA GLU A 19 -4.147 -3.029 -6.723 1.00 0.00 C ATOM 256 C GLU A 19 -5.176 -4.156 -6.605 1.00 0.00 C ATOM 257 O GLU A 19 -6.270 -3.956 -6.111 1.00 0.00 O ATOM 258 CB GLU A 19 -4.001 -2.627 -8.193 1.00 0.00 C ATOM 259 CG GLU A 19 -5.148 -1.692 -8.589 1.00 0.00 C ATOM 260 CD GLU A 19 -5.646 -2.049 -9.991 1.00 0.00 C ATOM 261 OE1 GLU A 19 -5.117 -1.502 -10.944 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.548 -2.865 -10.088 1.00 0.00 O ATOM 0 H GLU A 19 -2.068 -3.484 -6.887 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.485 -2.174 -6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.043 -2.131 -8.351 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.008 -3.515 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.963 -1.777 -7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.810 -0.656 -8.566 1.00 0.00 H new ATOM 269 N LEU A 20 -4.837 -5.340 -7.057 1.00 0.00 N ATOM 270 CA LEU A 20 -5.795 -6.490 -6.977 1.00 0.00 C ATOM 271 C LEU A 20 -6.267 -6.684 -5.530 1.00 0.00 C ATOM 272 O LEU A 20 -7.336 -7.207 -5.282 1.00 0.00 O ATOM 273 CB LEU A 20 -5.097 -7.765 -7.458 1.00 0.00 C ATOM 274 CG LEU A 20 -5.007 -7.753 -8.985 1.00 0.00 C ATOM 275 CD1 LEU A 20 -3.886 -8.690 -9.438 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.336 -8.228 -9.577 1.00 0.00 C ATOM 0 H LEU A 20 -3.935 -5.561 -7.479 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.658 -6.280 -7.608 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.099 -7.831 -7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.649 -8.643 -7.123 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.796 -6.740 -9.328 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.822 -8.681 -10.526 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.939 -8.355 -9.016 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.097 -9.703 -9.095 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.273 -8.220 -10.665 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.546 -9.241 -9.233 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.137 -7.562 -9.255 1.00 0.00 H new ATOM 288 N THR A 21 -5.475 -6.260 -4.579 1.00 0.00 N ATOM 289 CA THR A 21 -5.860 -6.406 -3.147 1.00 0.00 C ATOM 290 C THR A 21 -5.640 -5.063 -2.440 1.00 0.00 C ATOM 291 O THR A 21 -4.591 -4.835 -1.878 1.00 0.00 O ATOM 292 CB THR A 21 -4.982 -7.476 -2.494 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.613 -7.113 -2.646 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.237 -8.827 -3.167 1.00 0.00 C ATOM 0 H THR A 21 -4.571 -5.815 -4.737 1.00 0.00 H new ATOM 0 HA THR A 21 -6.906 -6.701 -3.068 1.00 0.00 H new ATOM 0 HB THR A 21 -5.223 -7.554 -1.434 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.533 -6.136 -2.659 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.612 -9.589 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.286 -9.099 -3.052 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.995 -8.757 -4.227 1.00 0.00 H new ATOM 302 N PRO A 22 -6.631 -4.200 -2.487 1.00 0.00 N ATOM 303 CA PRO A 22 -6.562 -2.847 -1.851 1.00 0.00 C ATOM 304 C PRO A 22 -6.788 -2.910 -0.335 1.00 0.00 C ATOM 305 O PRO A 22 -6.871 -1.881 0.312 1.00 0.00 O ATOM 306 CB PRO A 22 -7.679 -2.072 -2.533 1.00 0.00 C ATOM 307 CG PRO A 22 -8.685 -3.089 -3.037 1.00 0.00 C ATOM 308 CD PRO A 22 -7.955 -4.424 -3.174 1.00 0.00 C ATOM 0 HA PRO A 22 -5.581 -2.387 -1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.149 -1.379 -1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.287 -1.477 -3.358 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.521 -3.178 -2.343 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.098 -2.777 -3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.515 -5.233 -2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.819 -4.697 -4.220 1.00 0.00 H new ATOM 316 N VAL A 23 -6.886 -4.088 0.247 1.00 0.00 N ATOM 317 CA VAL A 23 -7.104 -4.157 1.725 1.00 0.00 C ATOM 318 C VAL A 23 -6.034 -5.033 2.394 1.00 0.00 C ATOM 319 O VAL A 23 -5.571 -6.011 1.838 1.00 0.00 O ATOM 320 CB VAL A 23 -8.508 -4.706 2.016 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.651 -6.143 1.511 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.770 -4.666 3.525 1.00 0.00 C ATOM 0 H VAL A 23 -6.825 -4.987 -0.231 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.022 -3.152 2.139 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.236 -4.084 1.495 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.655 -6.507 1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.482 -6.169 0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.918 -6.778 2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.767 -5.056 3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.028 -5.276 4.039 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.702 -3.637 3.879 1.00 0.00 H new ATOM 332 N CYS A 24 -5.653 -4.679 3.594 1.00 0.00 N ATOM 333 CA CYS A 24 -4.628 -5.465 4.340 1.00 0.00 C ATOM 334 C CYS A 24 -5.234 -5.880 5.684 1.00 0.00 C ATOM 335 O CYS A 24 -5.235 -5.120 6.635 1.00 0.00 O ATOM 336 CB CYS A 24 -3.383 -4.593 4.562 1.00 0.00 C ATOM 337 SG CYS A 24 -2.125 -5.489 5.521 1.00 0.00 S ATOM 0 H CYS A 24 -6.014 -3.867 4.095 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.335 -6.352 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.967 -4.294 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.663 -3.679 5.086 1.00 0.00 H new ATOM 342 N LYS A 25 -5.756 -7.074 5.759 1.00 0.00 N ATOM 343 CA LYS A 25 -6.378 -7.547 7.032 1.00 0.00 C ATOM 344 C LYS A 25 -5.774 -8.891 7.441 1.00 0.00 C ATOM 345 O LYS A 25 -5.396 -9.690 6.608 1.00 0.00 O ATOM 346 CB LYS A 25 -7.886 -7.709 6.830 1.00 0.00 C ATOM 347 CG LYS A 25 -8.146 -8.619 5.627 1.00 0.00 C ATOM 348 CD LYS A 25 -9.592 -9.117 5.665 1.00 0.00 C ATOM 349 CE LYS A 25 -10.525 -8.009 5.173 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.938 -8.478 5.255 1.00 0.00 N ATOM 0 H LYS A 25 -5.779 -7.746 4.992 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.187 -6.815 7.817 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.340 -8.134 7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.349 -6.735 6.669 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.962 -8.075 4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.459 -9.465 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.700 -10.003 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.861 -9.410 6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.392 -7.112 5.778 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.279 -7.740 4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.573 -7.726 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.059 -9.323 4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.169 -8.713 6.241 1.00 0.00 H new ATOM 364 N ARG A 26 -5.689 -9.142 8.725 1.00 0.00 N ATOM 365 CA ARG A 26 -5.115 -10.432 9.216 1.00 0.00 C ATOM 366 C ARG A 26 -3.673 -10.582 8.725 1.00 0.00 C ATOM 367 O ARG A 26 -3.207 -11.676 8.466 1.00 0.00 O ATOM 368 CB ARG A 26 -5.960 -11.602 8.701 1.00 0.00 C ATOM 369 CG ARG A 26 -7.134 -11.839 9.654 1.00 0.00 C ATOM 370 CD ARG A 26 -7.768 -13.202 9.363 1.00 0.00 C ATOM 371 NE ARG A 26 -9.254 -13.100 9.506 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.821 -12.903 10.679 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.109 -12.789 11.777 1.00 0.00 N ATOM 374 NH2 ARG A 26 -11.122 -12.819 10.752 1.00 0.00 N ATOM 0 H ARG A 26 -5.995 -8.503 9.459 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.122 -10.434 10.306 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.329 -11.385 7.699 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.349 -12.502 8.628 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.789 -11.801 10.687 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.876 -11.049 9.536 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.510 -13.528 8.355 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.376 -13.952 10.050 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.841 -13.185 8.676 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.092 -12.853 11.734 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.573 -12.637 12.672 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.687 -12.906 9.907 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.573 -12.667 11.654 1.00 0.00 H new ATOM 388 N GLY A 27 -2.964 -9.488 8.601 1.00 0.00 N ATOM 389 CA GLY A 27 -1.546 -9.554 8.133 1.00 0.00 C ATOM 390 C GLY A 27 -1.491 -10.150 6.725 1.00 0.00 C ATOM 391 O GLY A 27 -0.523 -10.785 6.351 1.00 0.00 O ATOM 0 H GLY A 27 -3.307 -8.549 8.804 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.107 -8.556 8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.955 -10.162 8.818 1.00 0.00 H new ATOM 395 N SER A 28 -2.522 -9.949 5.945 1.00 0.00 N ATOM 396 CA SER A 28 -2.536 -10.500 4.559 1.00 0.00 C ATOM 397 C SER A 28 -3.255 -9.523 3.630 1.00 0.00 C ATOM 398 O SER A 28 -3.887 -8.589 4.078 1.00 0.00 O ATOM 399 CB SER A 28 -3.264 -11.845 4.551 1.00 0.00 C ATOM 400 OG SER A 28 -2.328 -12.887 4.793 1.00 0.00 O ATOM 0 H SER A 28 -3.356 -9.426 6.210 1.00 0.00 H new ATOM 0 HA SER A 28 -1.512 -10.641 4.214 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.042 -11.855 5.314 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.757 -11.999 3.591 1.00 0.00 H new ATOM 0 HG SER A 28 -1.584 -12.813 4.159 1.00 0.00 H new ATOM 406 N CYS A 29 -3.158 -9.727 2.341 1.00 0.00 N ATOM 407 CA CYS A 29 -3.837 -8.800 1.384 1.00 0.00 C ATOM 408 C CYS A 29 -5.028 -9.496 0.734 1.00 0.00 C ATOM 409 O CYS A 29 -4.951 -10.651 0.358 1.00 0.00 O ATOM 410 CB CYS A 29 -2.863 -8.390 0.279 1.00 0.00 C ATOM 411 SG CYS A 29 -1.489 -7.457 0.984 1.00 0.00 S ATOM 0 H CYS A 29 -2.640 -10.493 1.910 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.174 -7.923 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.487 -9.276 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.379 -7.786 -0.467 1.00 0.00 H new ATOM 416 N VAL A 30 -6.121 -8.793 0.573 1.00 0.00 N ATOM 417 CA VAL A 30 -7.307 -9.398 -0.083 1.00 0.00 C ATOM 418 C VAL A 30 -8.099 -8.295 -0.789 1.00 0.00 C ATOM 419 O VAL A 30 -7.672 -7.147 -0.857 1.00 0.00 O ATOM 420 CB VAL A 30 -8.183 -10.110 0.959 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.344 -11.152 1.700 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.733 -9.099 1.968 1.00 0.00 C ATOM 0 H VAL A 30 -6.238 -7.824 0.870 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.986 -10.138 -0.816 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.015 -10.595 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.964 -11.659 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.959 -11.882 0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.511 -10.659 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.352 -9.616 2.701 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.905 -8.605 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.334 -8.354 1.446 1.00 0.00 H new