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= -0.0126 K(o=-0.013,f=-1.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00104 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.344 K(o=-0.34,f=-1.2) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.91 USER MOD Single : A 21 THR OG1 : rot 22:sc= -0.667 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -83:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.357 -5.411 -3.465 1.00 0.00 N ATOM 81 CA PHE A 6 4.721 -6.795 -3.036 1.00 0.00 C ATOM 82 C PHE A 6 3.748 -7.807 -3.653 1.00 0.00 C ATOM 83 O PHE A 6 4.057 -8.453 -4.636 1.00 0.00 O ATOM 84 CB PHE A 6 4.669 -6.887 -1.507 1.00 0.00 C ATOM 85 CG PHE A 6 5.776 -6.046 -0.915 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.103 -6.483 -0.988 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.473 -4.830 -0.292 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.128 -5.704 -0.440 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.498 -4.050 0.257 1.00 0.00 C ATOM 90 CZ PHE A 6 7.825 -4.487 0.183 1.00 0.00 C ATOM 0 HA PHE A 6 5.731 -7.024 -3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.701 -6.542 -1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.777 -7.924 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.336 -7.422 -1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.448 -4.493 -0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.152 -6.041 -0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.264 -3.111 0.737 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.616 -3.886 0.606 1.00 0.00 H new ATOM 100 N GLY A 7 2.579 -7.950 -3.081 1.00 0.00 N ATOM 101 CA GLY A 7 1.584 -8.919 -3.626 1.00 0.00 C ATOM 102 C GLY A 7 1.940 -10.334 -3.166 1.00 0.00 C ATOM 103 O GLY A 7 1.649 -11.305 -3.841 1.00 0.00 O ATOM 0 H GLY A 7 2.271 -7.434 -2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.582 -8.657 -3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.574 -8.872 -4.715 1.00 0.00 H new ATOM 107 N ASN A 8 2.566 -10.458 -2.021 1.00 0.00 N ATOM 108 CA ASN A 8 2.940 -11.811 -1.512 1.00 0.00 C ATOM 109 C ASN A 8 1.854 -12.347 -0.568 1.00 0.00 C ATOM 110 O ASN A 8 2.043 -13.357 0.086 1.00 0.00 O ATOM 111 CB ASN A 8 4.268 -11.717 -0.758 1.00 0.00 C ATOM 112 CG ASN A 8 5.401 -11.445 -1.749 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.398 -11.962 -2.848 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.375 -10.647 -1.406 1.00 0.00 N ATOM 0 H ASN A 8 2.833 -9.680 -1.418 1.00 0.00 H new ATOM 0 HA ASN A 8 3.039 -12.493 -2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.221 -10.920 -0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.458 -12.645 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.134 -10.457 -2.061 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.378 -10.213 -0.483 1.00 0.00 H new ATOM 121 N GLY A 9 0.717 -11.693 -0.494 1.00 0.00 N ATOM 122 CA GLY A 9 -0.375 -12.173 0.399 1.00 0.00 C ATOM 123 C GLY A 9 -0.114 -11.767 1.860 1.00 0.00 C ATOM 124 O GLY A 9 -0.929 -12.030 2.723 1.00 0.00 O ATOM 0 H GLY A 9 0.503 -10.845 -1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.328 -11.760 0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.456 -13.258 0.329 1.00 0.00 H new ATOM 128 N ARG A 10 1.000 -11.129 2.148 1.00 0.00 N ATOM 129 CA ARG A 10 1.288 -10.717 3.554 1.00 0.00 C ATOM 130 C ARG A 10 1.564 -9.213 3.593 1.00 0.00 C ATOM 131 O ARG A 10 2.255 -8.678 2.746 1.00 0.00 O ATOM 132 CB ARG A 10 2.515 -11.470 4.072 1.00 0.00 C ATOM 133 CG ARG A 10 3.678 -11.262 3.105 1.00 0.00 C ATOM 134 CD ARG A 10 4.882 -12.087 3.561 1.00 0.00 C ATOM 135 NE ARG A 10 6.143 -11.363 3.210 1.00 0.00 N ATOM 136 CZ ARG A 10 6.561 -10.330 3.914 1.00 0.00 C ATOM 137 NH1 ARG A 10 5.890 -9.887 4.952 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.669 -9.731 3.569 1.00 0.00 N ATOM 0 H ARG A 10 1.718 -10.878 1.468 1.00 0.00 H new ATOM 0 HA ARG A 10 0.429 -10.951 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.784 -11.111 5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.291 -12.533 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.383 -11.557 2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.944 -10.206 3.063 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.834 -12.256 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.867 -13.067 3.083 1.00 0.00 H new ATOM 0 HE ARG A 10 6.691 -11.675 2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.022 -10.344 5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.237 -9.085 5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.199 -10.064 2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.004 -8.930 4.105 1.00 0.00 H new ATOM 152 N CYS A 11 1.021 -8.532 4.566 1.00 0.00 N ATOM 153 CA CYS A 11 1.241 -7.054 4.663 1.00 0.00 C ATOM 154 C CYS A 11 1.188 -6.588 6.114 1.00 0.00 C ATOM 155 O CYS A 11 0.716 -7.283 6.994 1.00 0.00 O ATOM 156 CB CYS A 11 0.150 -6.314 3.886 1.00 0.00 C ATOM 157 SG CYS A 11 -1.488 -6.904 4.400 1.00 0.00 S ATOM 0 H CYS A 11 0.435 -8.932 5.299 1.00 0.00 H new ATOM 0 HA CYS A 11 2.224 -6.837 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.231 -5.241 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.283 -6.472 2.816 1.00 0.00 H new ATOM 162 N SER A 12 1.643 -5.387 6.351 1.00 0.00 N ATOM 163 CA SER A 12 1.605 -4.810 7.725 1.00 0.00 C ATOM 164 C SER A 12 0.498 -3.751 7.783 1.00 0.00 C ATOM 165 O SER A 12 -0.077 -3.490 8.822 1.00 0.00 O ATOM 166 CB SER A 12 2.952 -4.166 8.053 1.00 0.00 C ATOM 167 OG SER A 12 3.326 -3.295 6.994 1.00 0.00 O ATOM 0 H SER A 12 2.044 -4.774 5.641 1.00 0.00 H new ATOM 0 HA SER A 12 1.405 -5.597 8.452 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.885 -3.611 8.989 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.712 -4.935 8.192 1.00 0.00 H new ATOM 0 HG SER A 12 4.189 -2.879 7.202 1.00 0.00 H new ATOM 173 N SER A 13 0.194 -3.155 6.660 1.00 0.00 N ATOM 174 CA SER A 13 -0.875 -2.121 6.599 1.00 0.00 C ATOM 175 C SER A 13 -1.530 -2.188 5.215 1.00 0.00 C ATOM 176 O SER A 13 -1.181 -3.023 4.402 1.00 0.00 O ATOM 177 CB SER A 13 -0.265 -0.737 6.814 1.00 0.00 C ATOM 178 OG SER A 13 0.687 -0.478 5.791 1.00 0.00 O ATOM 0 H SER A 13 0.651 -3.346 5.768 1.00 0.00 H new ATOM 0 HA SER A 13 -1.618 -2.301 7.376 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.046 0.023 6.800 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.213 -0.686 7.792 1.00 0.00 H new ATOM 0 HG SER A 13 1.079 0.410 5.926 1.00 0.00 H new ATOM 184 N ASN A 14 -2.471 -1.322 4.942 1.00 0.00 N ATOM 185 CA ASN A 14 -3.146 -1.343 3.608 1.00 0.00 C ATOM 186 C ASN A 14 -2.148 -0.952 2.513 1.00 0.00 C ATOM 187 O ASN A 14 -2.193 -1.467 1.410 1.00 0.00 O ATOM 188 CB ASN A 14 -4.314 -0.356 3.612 1.00 0.00 C ATOM 189 CG ASN A 14 -5.585 -1.072 4.071 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.570 -1.796 5.048 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.693 -0.901 3.404 1.00 0.00 N ATOM 0 H ASN A 14 -2.802 -0.601 5.584 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.518 -2.348 3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.095 0.480 4.276 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.457 0.058 2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.546 -1.374 3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.706 -0.294 2.584 1.00 0.00 H new ATOM 198 N ARG A 15 -1.252 -0.045 2.808 1.00 0.00 N ATOM 199 CA ARG A 15 -0.251 0.390 1.786 1.00 0.00 C ATOM 200 C ARG A 15 0.730 -0.743 1.463 1.00 0.00 C ATOM 201 O ARG A 15 1.487 -0.654 0.514 1.00 0.00 O ATOM 202 CB ARG A 15 0.524 1.599 2.315 1.00 0.00 C ATOM 203 CG ARG A 15 -0.184 2.887 1.888 1.00 0.00 C ATOM 204 CD ARG A 15 0.764 4.073 2.069 1.00 0.00 C ATOM 205 NE ARG A 15 0.418 5.144 1.083 1.00 0.00 N ATOM 206 CZ ARG A 15 1.257 6.124 0.809 1.00 0.00 C ATOM 207 NH1 ARG A 15 2.434 6.204 1.387 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.910 7.035 -0.059 1.00 0.00 N ATOM 0 H ARG A 15 -1.170 0.415 3.715 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.783 0.658 0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.593 1.553 3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.544 1.587 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.498 2.814 0.847 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.085 3.034 2.483 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.688 4.461 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.796 3.752 1.926 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.487 5.116 0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.718 5.498 2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.064 6.973 1.157 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.000 6.983 -0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.549 7.798 -0.280 1.00 0.00 H new ATOM 222 N ASP A 16 0.725 -1.808 2.228 1.00 0.00 N ATOM 223 CA ASP A 16 1.658 -2.938 1.948 1.00 0.00 C ATOM 224 C ASP A 16 0.992 -3.951 1.004 1.00 0.00 C ATOM 225 O ASP A 16 1.442 -5.076 0.890 1.00 0.00 O ATOM 226 CB ASP A 16 2.013 -3.630 3.261 1.00 0.00 C ATOM 227 CG ASP A 16 3.258 -2.976 3.864 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.111 -1.949 4.506 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.336 -3.514 3.674 1.00 0.00 O ATOM 0 H ASP A 16 0.114 -1.941 3.034 1.00 0.00 H new ATOM 0 HA ASP A 16 2.560 -2.550 1.475 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.178 -3.559 3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.195 -4.691 3.088 1.00 0.00 H new ATOM 234 N CYS A 17 -0.075 -3.573 0.334 1.00 0.00 N ATOM 235 CA CYS A 17 -0.755 -4.533 -0.589 1.00 0.00 C ATOM 236 C CYS A 17 -0.688 -4.018 -2.030 1.00 0.00 C ATOM 237 O CYS A 17 0.009 -3.062 -2.323 1.00 0.00 O ATOM 238 CB CYS A 17 -2.211 -4.695 -0.164 1.00 0.00 C ATOM 239 SG CYS A 17 -2.267 -5.499 1.452 1.00 0.00 S ATOM 0 H CYS A 17 -0.499 -2.647 0.388 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.250 -5.498 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.700 -3.722 -0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.754 -5.289 -0.899 1.00 0.00 H new ATOM 244 N CYS A 18 -1.395 -4.653 -2.939 1.00 0.00 N ATOM 245 CA CYS A 18 -1.358 -4.211 -4.367 1.00 0.00 C ATOM 246 C CYS A 18 -2.750 -3.743 -4.809 1.00 0.00 C ATOM 247 O CYS A 18 -3.689 -3.738 -4.034 1.00 0.00 O ATOM 248 CB CYS A 18 -0.907 -5.377 -5.255 1.00 0.00 C ATOM 249 SG CYS A 18 0.653 -6.057 -4.627 1.00 0.00 S ATOM 0 H CYS A 18 -1.994 -5.457 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.655 -3.384 -4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.673 -6.152 -5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.779 -5.036 -6.282 1.00 0.00 H new ATOM 0 HG CYS A 18 1.139 -6.898 -5.491 1.00 0.00 H new ATOM 254 N GLU A 19 -2.883 -3.346 -6.051 1.00 0.00 N ATOM 255 CA GLU A 19 -4.203 -2.867 -6.561 1.00 0.00 C ATOM 256 C GLU A 19 -5.244 -3.985 -6.461 1.00 0.00 C ATOM 257 O GLU A 19 -6.323 -3.790 -5.933 1.00 0.00 O ATOM 258 CB GLU A 19 -4.059 -2.439 -8.023 1.00 0.00 C ATOM 259 CG GLU A 19 -5.243 -1.552 -8.414 1.00 0.00 C ATOM 260 CD GLU A 19 -5.163 -0.228 -7.650 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.076 0.317 -7.562 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.191 0.217 -7.168 1.00 0.00 O ATOM 0 H GLU A 19 -2.128 -3.334 -6.737 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.530 -2.020 -5.958 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.123 -1.898 -8.164 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.020 -3.317 -8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.232 -1.366 -9.488 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.181 -2.059 -8.188 1.00 0.00 H new ATOM 269 N LEU A 20 -4.932 -5.156 -6.963 1.00 0.00 N ATOM 270 CA LEU A 20 -5.904 -6.297 -6.899 1.00 0.00 C ATOM 271 C LEU A 20 -6.369 -6.514 -5.453 1.00 0.00 C ATOM 272 O LEU A 20 -7.442 -7.032 -5.206 1.00 0.00 O ATOM 273 CB LEU A 20 -5.224 -7.570 -7.410 1.00 0.00 C ATOM 274 CG LEU A 20 -6.275 -8.505 -8.011 1.00 0.00 C ATOM 275 CD1 LEU A 20 -6.695 -7.984 -9.387 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.683 -9.908 -8.156 1.00 0.00 C ATOM 0 H LEU A 20 -4.044 -5.373 -7.416 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.769 -6.064 -7.520 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.474 -7.318 -8.160 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.702 -8.069 -6.593 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.146 -8.543 -7.356 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.444 -8.650 -9.815 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.115 -6.984 -9.284 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.825 -7.946 -10.043 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.431 -10.576 -8.584 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.813 -9.870 -8.811 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.383 -10.280 -7.176 1.00 0.00 H new ATOM 288 N THR A 21 -5.568 -6.111 -4.501 1.00 0.00 N ATOM 289 CA THR A 21 -5.942 -6.272 -3.069 1.00 0.00 C ATOM 290 C THR A 21 -5.679 -4.945 -2.351 1.00 0.00 C ATOM 291 O THR A 21 -4.603 -4.736 -1.838 1.00 0.00 O ATOM 292 CB THR A 21 -5.079 -7.368 -2.441 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.712 -6.971 -2.483 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.258 -8.673 -3.218 1.00 0.00 C ATOM 0 H THR A 21 -4.661 -5.672 -4.659 1.00 0.00 H new ATOM 0 HA THR A 21 -6.993 -6.547 -2.981 1.00 0.00 H new ATOM 0 HB THR A 21 -5.383 -7.523 -1.406 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.657 -5.996 -2.560 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.642 -9.452 -2.768 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.305 -8.975 -3.186 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.955 -8.524 -4.254 1.00 0.00 H new ATOM 302 N PRO A 22 -6.658 -4.070 -2.336 1.00 0.00 N ATOM 303 CA PRO A 22 -6.538 -2.734 -1.683 1.00 0.00 C ATOM 304 C PRO A 22 -6.795 -2.820 -0.175 1.00 0.00 C ATOM 305 O PRO A 22 -6.891 -1.803 0.489 1.00 0.00 O ATOM 306 CB PRO A 22 -7.605 -1.900 -2.377 1.00 0.00 C ATOM 307 CG PRO A 22 -8.646 -2.862 -2.919 1.00 0.00 C ATOM 308 CD PRO A 22 -8.019 -4.258 -2.954 1.00 0.00 C ATOM 0 HA PRO A 22 -5.539 -2.309 -1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.058 -1.197 -1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.168 -1.311 -3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.535 -2.858 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.962 -2.560 -3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.616 -4.976 -2.392 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.944 -4.635 -3.974 1.00 0.00 H new ATOM 316 N VAL A 23 -6.904 -4.010 0.382 1.00 0.00 N ATOM 317 CA VAL A 23 -7.148 -4.108 1.853 1.00 0.00 C ATOM 318 C VAL A 23 -6.085 -4.996 2.515 1.00 0.00 C ATOM 319 O VAL A 23 -5.631 -5.974 1.955 1.00 0.00 O ATOM 320 CB VAL A 23 -8.555 -4.666 2.103 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.689 -6.078 1.535 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.839 -4.689 3.609 1.00 0.00 C ATOM 0 H VAL A 23 -6.835 -4.899 -0.113 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.078 -3.114 2.295 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.277 -4.021 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.695 -6.452 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.506 -6.057 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.962 -6.733 2.014 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.839 -5.086 3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.105 -5.321 4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.775 -3.676 4.007 1.00 0.00 H new ATOM 332 N CYS A 24 -5.694 -4.646 3.714 1.00 0.00 N ATOM 333 CA CYS A 24 -4.670 -5.444 4.448 1.00 0.00 C ATOM 334 C CYS A 24 -5.276 -5.884 5.784 1.00 0.00 C ATOM 335 O CYS A 24 -5.278 -5.143 6.749 1.00 0.00 O ATOM 336 CB CYS A 24 -3.425 -4.574 4.685 1.00 0.00 C ATOM 337 SG CYS A 24 -2.176 -5.475 5.652 1.00 0.00 S ATOM 0 H CYS A 24 -6.045 -3.833 4.219 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.376 -6.321 3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.001 -4.272 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.709 -3.662 5.210 1.00 0.00 H new ATOM 342 N LYS A 25 -5.792 -7.082 5.837 1.00 0.00 N ATOM 343 CA LYS A 25 -6.409 -7.583 7.102 1.00 0.00 C ATOM 344 C LYS A 25 -5.828 -8.954 7.449 1.00 0.00 C ATOM 345 O LYS A 25 -5.433 -9.705 6.579 1.00 0.00 O ATOM 346 CB LYS A 25 -7.925 -7.699 6.920 1.00 0.00 C ATOM 347 CG LYS A 25 -8.610 -7.672 8.291 1.00 0.00 C ATOM 348 CD LYS A 25 -9.899 -6.851 8.206 1.00 0.00 C ATOM 349 CE LYS A 25 -9.552 -5.379 7.968 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.531 -4.516 8.688 1.00 0.00 N ATOM 0 H LYS A 25 -5.814 -7.739 5.057 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.193 -6.885 7.911 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.291 -6.879 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.169 -8.624 6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.835 -8.688 8.616 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.940 -7.240 9.035 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.527 -7.223 7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.471 -6.956 9.128 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.541 -5.171 8.318 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.571 -5.157 6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.296 -3.516 8.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.490 -4.708 8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.491 -4.721 9.707 1.00 0.00 H new ATOM 364 N ARG A 26 -5.774 -9.279 8.716 1.00 0.00 N ATOM 365 CA ARG A 26 -5.217 -10.599 9.142 1.00 0.00 C ATOM 366 C ARG A 26 -3.758 -10.711 8.693 1.00 0.00 C ATOM 367 O ARG A 26 -3.266 -11.788 8.412 1.00 0.00 O ATOM 368 CB ARG A 26 -6.037 -11.736 8.522 1.00 0.00 C ATOM 369 CG ARG A 26 -7.179 -12.114 9.468 1.00 0.00 C ATOM 370 CD ARG A 26 -7.597 -13.562 9.211 1.00 0.00 C ATOM 371 NE ARG A 26 -8.895 -13.836 9.901 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.953 -14.030 11.204 1.00 0.00 C ATOM 373 NH1 ARG A 26 -7.875 -13.997 11.953 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.109 -14.264 11.762 1.00 0.00 N ATOM 0 H ARG A 26 -6.094 -8.682 9.479 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.267 -10.674 10.228 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.437 -11.426 7.557 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.400 -12.601 8.340 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.862 -11.994 10.504 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.027 -11.447 9.315 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.698 -13.738 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.828 -14.244 9.575 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.754 -13.874 9.352 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.965 -13.818 11.529 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.948 -14.150 12.959 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.954 -14.295 11.191 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.168 -14.416 12.769 1.00 0.00 H new ATOM 388 N GLY A 27 -3.065 -9.601 8.628 1.00 0.00 N ATOM 389 CA GLY A 27 -1.634 -9.626 8.202 1.00 0.00 C ATOM 390 C GLY A 27 -1.526 -10.152 6.770 1.00 0.00 C ATOM 391 O GLY A 27 -0.524 -10.730 6.389 1.00 0.00 O ATOM 0 H GLY A 27 -3.431 -8.676 8.853 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.210 -8.624 8.263 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.056 -10.259 8.876 1.00 0.00 H new ATOM 395 N SER A 28 -2.548 -9.956 5.975 1.00 0.00 N ATOM 396 CA SER A 28 -2.507 -10.444 4.566 1.00 0.00 C ATOM 397 C SER A 28 -3.246 -9.457 3.663 1.00 0.00 C ATOM 398 O SER A 28 -3.896 -8.545 4.133 1.00 0.00 O ATOM 399 CB SER A 28 -3.176 -11.816 4.478 1.00 0.00 C ATOM 400 OG SER A 28 -2.223 -12.823 4.792 1.00 0.00 O ATOM 0 H SER A 28 -3.409 -9.479 6.243 1.00 0.00 H new ATOM 0 HA SER A 28 -1.470 -10.527 4.242 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.018 -11.868 5.168 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.575 -11.976 3.476 1.00 0.00 H new ATOM 0 HG SER A 28 -1.691 -13.029 3.995 1.00 0.00 H new ATOM 406 N CYS A 29 -3.145 -9.630 2.370 1.00 0.00 N ATOM 407 CA CYS A 29 -3.838 -8.696 1.432 1.00 0.00 C ATOM 408 C CYS A 29 -5.003 -9.404 0.747 1.00 0.00 C ATOM 409 O CYS A 29 -4.900 -10.558 0.372 1.00 0.00 O ATOM 410 CB CYS A 29 -2.865 -8.237 0.346 1.00 0.00 C ATOM 411 SG CYS A 29 -1.498 -7.330 1.091 1.00 0.00 S ATOM 0 H CYS A 29 -2.613 -10.377 1.923 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.202 -7.844 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.485 -9.099 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.383 -7.604 -0.375 1.00 0.00 H new ATOM 416 N VAL A 30 -6.094 -8.711 0.546 1.00 0.00 N ATOM 417 CA VAL A 30 -7.247 -9.328 -0.152 1.00 0.00 C ATOM 418 C VAL A 30 -8.016 -8.235 -0.893 1.00 0.00 C ATOM 419 O VAL A 30 -7.684 -7.056 -0.814 1.00 0.00 O ATOM 420 CB VAL A 30 -8.160 -10.046 0.852 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.358 -11.116 1.593 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.721 -9.046 1.862 1.00 0.00 C ATOM 0 H VAL A 30 -6.231 -7.743 0.838 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.890 -10.069 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.986 -10.510 0.312 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.005 -11.627 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.966 -11.838 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.530 -10.647 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.367 -9.567 2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.900 -8.574 2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.297 -8.284 1.338 1.00 0.00 H new