USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 Set 1.1: A 24 HIS : no HD1:sc= 1.08 K(o=2.3,f=-5.7!) USER MOD Set 1.2: A 26 SER OG : rot -88:sc= 1.17 USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= 0.134 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= -0.277 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.09 K(o=-5.3,f=-6.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.11! K(o=-5.3!,f=-6.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.5 K(o=-1.5,f=-0.35) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.164 K(o=-0.16,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.318 -7.826 1.656 1.00 0.00 N ATOM 103 CA LYS A 11 -6.040 -6.651 1.182 1.00 0.00 C ATOM 104 C LYS A 11 -5.317 -6.006 0.004 1.00 0.00 C ATOM 105 O LYS A 11 -4.130 -6.236 -0.228 1.00 0.00 O ATOM 106 CB LYS A 11 -6.198 -5.634 2.315 1.00 0.00 C ATOM 107 CG LYS A 11 -7.467 -5.823 3.129 1.00 0.00 C ATOM 108 CD LYS A 11 -7.266 -6.832 4.247 1.00 0.00 C ATOM 109 CE LYS A 11 -7.558 -8.249 3.779 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.825 -9.263 4.586 1.00 0.00 N ATOM 0 HA LYS A 11 -7.027 -6.972 0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.336 -5.705 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.193 -4.629 1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.775 -4.867 3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.273 -6.158 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.241 -6.772 4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.918 -6.583 5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.629 -8.439 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.279 -8.349 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.051 -10.216 4.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.801 -9.098 4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.110 -9.185 5.583 1.00 0.00 H new ATOM 124 N PRO A 12 -6.046 -5.178 -0.758 1.00 0.00 N ATOM 125 CA PRO A 12 -5.494 -4.481 -1.924 1.00 0.00 C ATOM 126 C PRO A 12 -4.494 -3.399 -1.532 1.00 0.00 C ATOM 127 O PRO A 12 -3.872 -2.775 -2.392 1.00 0.00 O ATOM 128 CB PRO A 12 -6.727 -3.858 -2.582 1.00 0.00 C ATOM 129 CG PRO A 12 -7.711 -3.703 -1.473 1.00 0.00 C ATOM 130 CD PRO A 12 -7.467 -4.857 -0.539 1.00 0.00 C ATOM 0 HA PRO A 12 -4.941 -5.155 -2.578 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.489 -2.897 -3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.119 -4.497 -3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.575 -2.751 -0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.733 -3.717 -1.853 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.662 -4.583 0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.111 -5.705 -0.771 1.00 0.00 H new ATOM 138 N TYR A 13 -4.345 -3.181 -0.230 1.00 0.00 N ATOM 139 CA TYR A 13 -3.422 -2.171 0.275 1.00 0.00 C ATOM 140 C TYR A 13 -2.431 -2.784 1.260 1.00 0.00 C ATOM 141 O TYR A 13 -2.764 -3.037 2.418 1.00 0.00 O ATOM 142 CB TYR A 13 -4.194 -1.036 0.949 1.00 0.00 C ATOM 143 CG TYR A 13 -5.197 -0.363 0.041 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.808 0.652 -0.825 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.534 -0.740 0.049 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.721 1.271 -1.656 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.454 -0.127 -0.780 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.043 0.877 -1.630 1.00 0.00 C ATOM 149 OH TYR A 13 -7.957 1.491 -2.457 1.00 0.00 O ATOM 0 H TYR A 13 -4.851 -3.690 0.495 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.864 -1.769 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.714 -1.430 1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.486 -0.290 1.310 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.774 0.962 -0.849 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.860 -1.526 0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.402 2.059 -2.322 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.490 -0.433 -0.762 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.843 1.096 -2.316 1.00 0.00 H new ATOM 159 N LYS A 14 -1.210 -3.018 0.792 1.00 0.00 N ATOM 160 CA LYS A 14 -0.167 -3.599 1.630 1.00 0.00 C ATOM 161 C LYS A 14 1.116 -2.779 1.548 1.00 0.00 C ATOM 162 O LYS A 14 1.608 -2.484 0.458 1.00 0.00 O ATOM 163 CB LYS A 14 0.111 -5.043 1.206 1.00 0.00 C ATOM 164 CG LYS A 14 1.338 -5.646 1.868 1.00 0.00 C ATOM 165 CD LYS A 14 1.932 -6.764 1.028 1.00 0.00 C ATOM 166 CE LYS A 14 3.054 -7.479 1.765 1.00 0.00 C ATOM 167 NZ LYS A 14 3.681 -8.539 0.927 1.00 0.00 N ATOM 0 H LYS A 14 -0.918 -2.814 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.518 -3.590 2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.758 -5.656 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.239 -5.077 0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.087 -4.870 2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.069 -6.032 2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.152 -7.480 0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.313 -6.355 0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.813 -6.755 2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.662 -7.924 2.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.441 -9.003 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.963 -9.244 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.078 -8.111 0.066 1.00 0.00 H new ATOM 181 N CYS A 15 1.655 -2.414 2.707 1.00 0.00 N ATOM 182 CA CYS A 15 2.881 -1.629 2.767 1.00 0.00 C ATOM 183 C CYS A 15 4.064 -2.425 2.224 1.00 0.00 C ATOM 184 O CYS A 15 4.122 -3.646 2.367 1.00 0.00 O ATOM 185 CB CYS A 15 3.163 -1.194 4.207 1.00 0.00 C ATOM 186 SG CYS A 15 4.494 0.040 4.364 1.00 0.00 S ATOM 0 H CYS A 15 1.261 -2.650 3.618 1.00 0.00 H new ATOM 0 HA CYS A 15 2.746 -0.743 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.249 -0.784 4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.426 -2.073 4.796 1.00 0.00 H new ATOM 0 HG CYS A 15 4.082 1.032 5.096 1.00 0.00 H new ATOM 191 N ASN A 16 5.006 -1.725 1.601 1.00 0.00 N ATOM 192 CA ASN A 16 6.188 -2.366 1.036 1.00 0.00 C ATOM 193 C ASN A 16 7.407 -2.140 1.925 1.00 0.00 C ATOM 194 O ASN A 16 8.331 -2.953 1.947 1.00 0.00 O ATOM 195 CB ASN A 16 6.462 -1.829 -0.370 1.00 0.00 C ATOM 196 CG ASN A 16 5.208 -1.766 -1.220 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.605 -0.705 -1.379 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.808 -2.907 -1.770 1.00 0.00 N ATOM 0 H ASN A 16 4.974 -0.713 1.474 1.00 0.00 H new ATOM 0 HA ASN A 16 5.997 -3.437 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.898 -0.833 -0.297 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.199 -2.464 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.970 -2.927 -2.351 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.339 -3.763 -1.611 1.00 0.00 H new ATOM 205 N GLU A 17 7.401 -1.031 2.658 1.00 0.00 N ATOM 206 CA GLU A 17 8.506 -0.699 3.549 1.00 0.00 C ATOM 207 C GLU A 17 8.708 -1.790 4.596 1.00 0.00 C ATOM 208 O GLU A 17 9.794 -2.359 4.716 1.00 0.00 O ATOM 209 CB GLU A 17 8.249 0.643 4.239 1.00 0.00 C ATOM 210 CG GLU A 17 8.185 1.819 3.278 1.00 0.00 C ATOM 211 CD GLU A 17 9.516 2.094 2.605 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.560 1.723 3.179 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.511 2.681 1.502 1.00 0.00 O ATOM 0 H GLU A 17 6.644 -0.348 2.652 1.00 0.00 H new ATOM 0 HA GLU A 17 9.412 -0.623 2.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.311 0.584 4.791 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.038 0.824 4.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.431 1.621 2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.865 2.709 3.819 1.00 0.00 H new ATOM 220 N CYS A 18 7.655 -2.078 5.353 1.00 0.00 N ATOM 221 CA CYS A 18 7.715 -3.100 6.391 1.00 0.00 C ATOM 222 C CYS A 18 7.064 -4.397 5.916 1.00 0.00 C ATOM 223 O CYS A 18 7.515 -5.490 6.254 1.00 0.00 O ATOM 224 CB CYS A 18 7.023 -2.606 7.663 1.00 0.00 C ATOM 225 SG CYS A 18 5.272 -2.161 7.433 1.00 0.00 S ATOM 0 H CYS A 18 6.749 -1.618 5.267 1.00 0.00 H new ATOM 0 HA CYS A 18 8.764 -3.299 6.610 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.092 -3.381 8.426 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.561 -1.737 8.042 1.00 0.00 H new ATOM 0 HG CYS A 18 5.154 -1.387 6.395 1.00 0.00 H new ATOM 230 N GLY A 19 6.000 -4.265 5.130 1.00 0.00 N ATOM 231 CA GLY A 19 5.304 -5.432 4.621 1.00 0.00 C ATOM 232 C GLY A 19 3.996 -5.688 5.342 1.00 0.00 C ATOM 233 O GLY A 19 3.482 -6.807 5.336 1.00 0.00 O ATOM 0 H GLY A 19 5.608 -3.370 4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.109 -5.299 3.557 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.947 -6.307 4.720 1.00 0.00 H new ATOM 237 N LYS A 20 3.454 -4.648 5.967 1.00 0.00 N ATOM 238 CA LYS A 20 2.197 -4.763 6.697 1.00 0.00 C ATOM 239 C LYS A 20 1.006 -4.564 5.765 1.00 0.00 C ATOM 240 O LYS A 20 1.164 -4.126 4.625 1.00 0.00 O ATOM 241 CB LYS A 20 2.147 -3.738 7.832 1.00 0.00 C ATOM 242 CG LYS A 20 2.738 -4.246 9.136 1.00 0.00 C ATOM 243 CD LYS A 20 2.897 -3.125 10.150 1.00 0.00 C ATOM 244 CE LYS A 20 3.157 -3.669 11.546 1.00 0.00 C ATOM 245 NZ LYS A 20 4.513 -4.272 11.663 1.00 0.00 N ATOM 0 H LYS A 20 3.866 -3.715 5.982 1.00 0.00 H new ATOM 0 HA LYS A 20 2.142 -5.766 7.119 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.684 -2.841 7.524 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.111 -3.446 8.002 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.095 -5.023 9.549 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.708 -4.704 8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.721 -2.477 9.851 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.996 -2.511 10.159 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.053 -2.865 12.274 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.404 -4.419 11.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.651 -4.631 12.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.604 -5.056 10.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.233 -3.551 11.456 1.00 0.00 H new ATOM 259 N VAL A 21 -0.186 -4.886 6.257 1.00 0.00 N ATOM 260 CA VAL A 21 -1.404 -4.740 5.469 1.00 0.00 C ATOM 261 C VAL A 21 -2.481 -4.001 6.255 1.00 0.00 C ATOM 262 O VAL A 21 -2.496 -4.028 7.485 1.00 0.00 O ATOM 263 CB VAL A 21 -1.954 -6.109 5.027 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.060 -5.932 3.998 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.835 -6.979 4.475 1.00 0.00 C ATOM 0 H VAL A 21 -0.334 -5.250 7.198 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.141 -4.160 4.584 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.377 -6.610 5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.437 -6.910 3.697 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.871 -5.348 4.433 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.665 -5.411 3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.241 -7.943 4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.381 -6.486 3.616 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.080 -7.133 5.246 1.00 0.00 H new ATOM 275 N PHE A 22 -3.382 -3.341 5.535 1.00 0.00 N ATOM 276 CA PHE A 22 -4.465 -2.593 6.164 1.00 0.00 C ATOM 277 C PHE A 22 -5.775 -2.790 5.407 1.00 0.00 C ATOM 278 O PHE A 22 -5.807 -3.435 4.359 1.00 0.00 O ATOM 279 CB PHE A 22 -4.117 -1.104 6.225 1.00 0.00 C ATOM 280 CG PHE A 22 -2.767 -0.828 6.823 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.617 -0.959 6.061 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.648 -0.438 8.147 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.373 -0.706 6.608 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.407 -0.182 8.699 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.268 -0.318 7.929 1.00 0.00 C ATOM 0 H PHE A 22 -3.384 -3.309 4.516 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.592 -2.971 7.178 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.151 -0.690 5.217 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.877 -0.585 6.809 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.694 -1.262 5.027 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.535 -0.333 8.755 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.515 -0.812 6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.328 0.124 9.732 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.703 -0.121 8.360 1.00 0.00 H new ATOM 295 N ARG A 23 -6.853 -2.231 5.946 1.00 0.00 N ATOM 296 CA ARG A 23 -8.166 -2.346 5.323 1.00 0.00 C ATOM 297 C ARG A 23 -8.427 -1.172 4.384 1.00 0.00 C ATOM 298 O ARG A 23 -8.752 -1.361 3.212 1.00 0.00 O ATOM 299 CB ARG A 23 -9.257 -2.411 6.392 1.00 0.00 C ATOM 300 CG ARG A 23 -10.565 -3.002 5.892 1.00 0.00 C ATOM 301 CD ARG A 23 -11.724 -2.649 6.811 1.00 0.00 C ATOM 302 NE ARG A 23 -11.777 -3.517 7.984 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.119 -4.800 7.934 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.436 -5.360 6.775 1.00 0.00 N ATOM 305 NH2 ARG A 23 -12.144 -5.525 9.045 1.00 0.00 N ATOM 0 H ARG A 23 -6.843 -1.694 6.813 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.184 -3.266 4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.897 -3.006 7.231 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.443 -1.406 6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.771 -2.634 4.887 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.472 -4.086 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.629 -1.612 7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.661 -2.728 6.259 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.538 -3.117 8.891 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.418 -4.806 5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.698 -6.345 6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.901 -5.098 9.939 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.407 -6.510 9.006 1.00 0.00 H new ATOM 319 N HIS A 24 -8.284 0.041 4.909 1.00 0.00 N ATOM 320 CA HIS A 24 -8.505 1.247 4.118 1.00 0.00 C ATOM 321 C HIS A 24 -7.179 1.910 3.756 1.00 0.00 C ATOM 322 O HIS A 24 -6.201 1.806 4.494 1.00 0.00 O ATOM 323 CB HIS A 24 -9.387 2.232 4.886 1.00 0.00 C ATOM 324 CG HIS A 24 -10.191 3.133 4.000 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.736 4.358 3.562 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.427 2.980 3.470 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.658 4.921 2.801 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.694 4.104 2.728 1.00 0.00 N ATOM 0 H HIS A 24 -8.016 0.215 5.878 1.00 0.00 H new ATOM 0 HA HIS A 24 -9.011 0.959 3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.064 1.673 5.532 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.757 2.841 5.535 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.081 2.132 3.606 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.578 5.885 2.320 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.552 4.280 2.206 1.00 0.00 H new ATOM 336 N ASN A 25 -7.156 2.590 2.614 1.00 0.00 N ATOM 337 CA ASN A 25 -5.949 3.268 2.154 1.00 0.00 C ATOM 338 C ASN A 25 -5.624 4.464 3.043 1.00 0.00 C ATOM 339 O ASN A 25 -4.530 4.559 3.598 1.00 0.00 O ATOM 340 CB ASN A 25 -6.120 3.727 0.704 1.00 0.00 C ATOM 341 CG ASN A 25 -5.234 4.911 0.365 1.00 0.00 C ATOM 342 OD1 ASN A 25 -4.120 4.744 -0.131 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.728 6.114 0.632 1.00 0.00 N ATOM 0 H ASN A 25 -7.958 2.686 1.991 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.121 2.562 2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.888 2.899 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.162 3.995 0.531 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.179 6.948 0.426 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.657 6.204 1.044 1.00 0.00 H new ATOM 350 N SER A 26 -6.583 5.375 3.174 1.00 0.00 N ATOM 351 CA SER A 26 -6.399 6.567 3.994 1.00 0.00 C ATOM 352 C SER A 26 -5.557 6.253 5.227 1.00 0.00 C ATOM 353 O SER A 26 -4.599 6.962 5.535 1.00 0.00 O ATOM 354 CB SER A 26 -7.754 7.135 4.418 1.00 0.00 C ATOM 355 OG SER A 26 -8.510 6.171 5.132 1.00 0.00 O ATOM 0 H SER A 26 -7.495 5.310 2.723 1.00 0.00 H new ATOM 0 HA SER A 26 -5.873 7.311 3.396 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.604 8.017 5.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.309 7.457 3.537 1.00 0.00 H new ATOM 0 HG SER A 26 -9.027 5.628 4.501 1.00 0.00 H new ATOM 361 N TYR A 27 -5.923 5.186 5.929 1.00 0.00 N ATOM 362 CA TYR A 27 -5.204 4.779 7.131 1.00 0.00 C ATOM 363 C TYR A 27 -3.764 4.398 6.801 1.00 0.00 C ATOM 364 O TYR A 27 -2.823 4.867 7.442 1.00 0.00 O ATOM 365 CB TYR A 27 -5.915 3.602 7.800 1.00 0.00 C ATOM 366 CG TYR A 27 -7.350 3.895 8.176 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.705 5.112 8.743 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.350 2.954 7.964 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.015 5.384 9.088 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.662 3.217 8.305 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.990 4.434 8.868 1.00 0.00 C ATOM 372 OH TYR A 27 -11.296 4.701 9.209 1.00 0.00 O ATOM 0 H TYR A 27 -6.713 4.588 5.687 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.188 5.624 7.819 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.892 2.745 7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.364 3.318 8.697 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.944 5.858 8.917 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.097 2.000 7.525 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.274 6.336 9.528 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.427 2.475 8.132 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.856 3.928 8.988 1.00 0.00 H new ATOM 382 N LEU A 28 -3.600 3.544 5.796 1.00 0.00 N ATOM 383 CA LEU A 28 -2.275 3.099 5.379 1.00 0.00 C ATOM 384 C LEU A 28 -1.310 4.276 5.285 1.00 0.00 C ATOM 385 O LEU A 28 -0.174 4.199 5.754 1.00 0.00 O ATOM 386 CB LEU A 28 -2.358 2.383 4.030 1.00 0.00 C ATOM 387 CG LEU A 28 -1.037 2.211 3.279 1.00 0.00 C ATOM 388 CD1 LEU A 28 -0.066 1.369 4.092 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.277 1.583 1.914 1.00 0.00 C ATOM 0 H LEU A 28 -4.368 3.146 5.255 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.899 2.404 6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.792 1.396 4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.047 2.934 3.390 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.595 3.196 3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.868 1.258 3.541 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.131 1.859 5.045 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.500 0.386 4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.326 1.468 1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.742 0.605 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.935 2.225 1.329 1.00 0.00 H new ATOM 401 N SER A 29 -1.770 5.365 4.678 1.00 0.00 N ATOM 402 CA SER A 29 -0.946 6.558 4.521 1.00 0.00 C ATOM 403 C SER A 29 -0.384 7.011 5.865 1.00 0.00 C ATOM 404 O SER A 29 0.815 7.258 5.997 1.00 0.00 O ATOM 405 CB SER A 29 -1.763 7.688 3.890 1.00 0.00 C ATOM 406 OG SER A 29 -1.748 7.601 2.476 1.00 0.00 O ATOM 0 H SER A 29 -2.709 5.446 4.287 1.00 0.00 H new ATOM 0 HA SER A 29 -0.113 6.310 3.863 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.791 7.642 4.249 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.359 8.651 4.202 1.00 0.00 H new ATOM 0 HG SER A 29 -2.278 8.333 2.098 1.00 0.00 H new ATOM 412 N ARG A 30 -1.259 7.116 6.860 1.00 0.00 N ATOM 413 CA ARG A 30 -0.851 7.540 8.194 1.00 0.00 C ATOM 414 C ARG A 30 0.285 6.667 8.718 1.00 0.00 C ATOM 415 O ARG A 30 1.223 7.160 9.345 1.00 0.00 O ATOM 416 CB ARG A 30 -2.039 7.482 9.156 1.00 0.00 C ATOM 417 CG ARG A 30 -3.255 8.253 8.670 1.00 0.00 C ATOM 418 CD ARG A 30 -3.212 9.704 9.125 1.00 0.00 C ATOM 419 NE ARG A 30 -3.214 9.821 10.581 1.00 0.00 N ATOM 420 CZ ARG A 30 -2.771 10.891 11.232 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.295 11.930 10.561 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.805 10.922 12.559 1.00 0.00 N ATOM 0 H ARG A 30 -2.254 6.913 6.768 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.495 8.568 8.128 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.319 6.440 9.312 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.731 7.878 10.124 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.302 8.213 7.582 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.162 7.779 9.046 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.319 10.183 8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.071 10.237 8.717 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.575 9.039 11.127 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.268 11.910 9.542 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.956 12.750 11.064 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.171 10.124 13.079 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.465 11.744 13.059 1.00 0.00 H new ATOM 436 N HIS A 31 0.194 5.366 8.458 1.00 0.00 N ATOM 437 CA HIS A 31 1.214 4.424 8.903 1.00 0.00 C ATOM 438 C HIS A 31 2.529 4.657 8.165 1.00 0.00 C ATOM 439 O HIS A 31 3.568 4.878 8.785 1.00 0.00 O ATOM 440 CB HIS A 31 0.741 2.987 8.685 1.00 0.00 C ATOM 441 CG HIS A 31 1.861 2.010 8.491 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.633 1.536 9.531 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.335 1.418 7.371 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.536 0.695 9.057 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.376 0.606 7.749 1.00 0.00 N ATOM 0 H HIS A 31 -0.576 4.941 7.941 1.00 0.00 H new ATOM 0 HA HIS A 31 1.382 4.586 9.968 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.143 2.676 9.542 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.088 2.957 7.813 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.964 1.558 6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.278 0.170 9.640 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.935 0.028 7.121 1.00 0.00 H new ATOM 453 N GLN A 32 2.474 4.606 6.838 1.00 0.00 N ATOM 454 CA GLN A 32 3.661 4.811 6.016 1.00 0.00 C ATOM 455 C GLN A 32 4.540 5.914 6.595 1.00 0.00 C ATOM 456 O GLN A 32 5.750 5.940 6.369 1.00 0.00 O ATOM 457 CB GLN A 32 3.260 5.161 4.582 1.00 0.00 C ATOM 458 CG GLN A 32 2.613 4.007 3.832 1.00 0.00 C ATOM 459 CD GLN A 32 2.645 4.198 2.329 1.00 0.00 C ATOM 460 OE1 GLN A 32 3.324 5.090 1.818 1.00 0.00 O ATOM 461 NE2 GLN A 32 1.907 3.360 1.610 1.00 0.00 N ATOM 0 H GLN A 32 1.621 4.425 6.309 1.00 0.00 H new ATOM 0 HA GLN A 32 4.232 3.883 6.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.569 6.003 4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.145 5.488 4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.125 3.080 4.088 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.579 3.900 4.159 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.360 2.635 2.074 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.888 3.441 0.593 1.00 0.00 H new ATOM 470 N ARG A 33 3.924 6.825 7.342 1.00 0.00 N ATOM 471 CA ARG A 33 4.650 7.932 7.951 1.00 0.00 C ATOM 472 C ARG A 33 5.880 7.428 8.701 1.00 0.00 C ATOM 473 O ARG A 33 6.990 7.920 8.495 1.00 0.00 O ATOM 474 CB ARG A 33 3.738 8.703 8.907 1.00 0.00 C ATOM 475 CG ARG A 33 2.485 9.250 8.244 1.00 0.00 C ATOM 476 CD ARG A 33 2.753 10.578 7.555 1.00 0.00 C ATOM 477 NE ARG A 33 2.971 11.659 8.513 1.00 0.00 N ATOM 478 CZ ARG A 33 3.322 12.891 8.164 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.494 13.198 6.886 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.501 13.820 9.095 1.00 0.00 N ATOM 0 H ARG A 33 2.923 6.818 7.540 1.00 0.00 H new ATOM 0 HA ARG A 33 4.979 8.600 7.155 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.448 8.047 9.727 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.299 9.530 9.343 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.114 8.529 7.515 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.703 9.379 8.992 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.628 10.482 6.912 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.910 10.829 6.911 1.00 0.00 H new ATOM 0 HE ARG A 33 2.847 11.456 9.505 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.357 12.487 6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.764 14.145 6.621 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.369 13.588 10.079 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.771 14.766 8.826 1.00 0.00 H new ATOM 494 N ILE A 34 5.675 6.444 9.570 1.00 0.00 N ATOM 495 CA ILE A 34 6.767 5.874 10.350 1.00 0.00 C ATOM 496 C ILE A 34 7.968 5.559 9.464 1.00 0.00 C ATOM 497 O ILE A 34 9.099 5.469 9.943 1.00 0.00 O ATOM 498 CB ILE A 34 6.329 4.589 11.076 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.077 3.466 10.067 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.081 4.849 11.908 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.221 2.081 10.656 1.00 0.00 C ATOM 0 H ILE A 34 4.763 6.025 9.752 1.00 0.00 H new ATOM 0 HA ILE A 34 7.050 6.622 11.091 1.00 0.00 H new ATOM 0 HB ILE A 34 7.131 4.278 11.745 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.073 3.575 9.657 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.774 3.573 9.236 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.784 3.931 12.415 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.292 5.621 12.648 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.273 5.182 11.257 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.028 1.336 9.884 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.233 1.952 11.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.506 1.955 11.469 1.00 0.00 H new ATOM 513 N HIS A 35 7.715 5.395 8.170 1.00 0.00 N ATOM 514 CA HIS A 35 8.777 5.094 7.216 1.00 0.00 C ATOM 515 C HIS A 35 9.326 6.373 6.591 1.00 0.00 C ATOM 516 O HIS A 35 9.819 6.364 5.462 1.00 0.00 O ATOM 517 CB HIS A 35 8.258 4.160 6.122 1.00 0.00 C ATOM 518 CG HIS A 35 7.766 2.844 6.641 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.487 2.065 7.522 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.616 2.171 6.401 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.803 0.970 7.799 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.664 1.010 7.132 1.00 0.00 N ATOM 0 H HIS A 35 6.785 5.465 7.758 1.00 0.00 H new ATOM 0 HA HIS A 35 9.585 4.598 7.754 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.448 4.656 5.587 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.055 3.981 5.400 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.811 2.488 5.755 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.121 0.176 8.459 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.938 0.294 7.156 1.00 0.00 H new