USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 15 CYS SG : rot 130:sc= -0.0269 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.945 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.02 K(o=-3.8,f=-6.6) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.39 K(o=-3.8,f=-15!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.27 K(o=-3.8,f=-7.3!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.776 X(o=-0.78,f=-0.61) USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= -0.104 (180deg=-0.524) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 0.864 (180deg=0.608) 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 24 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.427 -7.967 1.305 1.00 0.00 N ATOM 103 CA LYS A 11 -5.986 -6.652 1.013 1.00 0.00 C ATOM 104 C LYS A 11 -5.219 -5.973 -0.117 1.00 0.00 C ATOM 105 O LYS A 11 -4.021 -6.188 -0.303 1.00 0.00 O ATOM 106 CB LYS A 11 -5.955 -5.773 2.265 1.00 0.00 C ATOM 107 CG LYS A 11 -6.647 -6.398 3.465 1.00 0.00 C ATOM 108 CD LYS A 11 -8.142 -6.127 3.449 1.00 0.00 C ATOM 109 CE LYS A 11 -8.918 -7.245 4.130 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.817 -8.527 3.380 1.00 0.00 N ATOM 0 HA LYS A 11 -7.020 -6.787 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.918 -5.561 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.429 -4.818 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.471 -7.474 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.214 -6.001 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.347 -5.182 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.483 -6.021 2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.539 -7.386 5.142 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.966 -6.958 4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.652 -9.114 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.771 -8.330 2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.958 -9.034 3.674 1.00 0.00 H new ATOM 124 N PRO A 12 -5.922 -5.132 -0.889 1.00 0.00 N ATOM 125 CA PRO A 12 -5.326 -4.403 -2.012 1.00 0.00 C ATOM 126 C PRO A 12 -4.354 -3.322 -1.552 1.00 0.00 C ATOM 127 O PRO A 12 -3.623 -2.746 -2.358 1.00 0.00 O ATOM 128 CB PRO A 12 -6.536 -3.773 -2.708 1.00 0.00 C ATOM 129 CG PRO A 12 -7.568 -3.654 -1.640 1.00 0.00 C ATOM 130 CD PRO A 12 -7.354 -4.828 -0.725 1.00 0.00 C ATOM 0 HA PRO A 12 -4.739 -5.057 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.288 -2.799 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.888 -4.395 -3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.463 -2.713 -1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.572 -3.668 -2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.597 -4.581 0.309 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.979 -5.675 -1.006 1.00 0.00 H new ATOM 138 N TYR A 13 -4.351 -3.051 -0.251 1.00 0.00 N ATOM 139 CA TYR A 13 -3.470 -2.038 0.316 1.00 0.00 C ATOM 140 C TYR A 13 -2.461 -2.667 1.273 1.00 0.00 C ATOM 141 O TYR A 13 -2.772 -2.935 2.434 1.00 0.00 O ATOM 142 CB TYR A 13 -4.288 -0.972 1.048 1.00 0.00 C ATOM 143 CG TYR A 13 -5.241 -0.217 0.149 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.819 0.901 -0.560 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.562 -0.622 0.009 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.686 1.595 -1.382 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.436 0.065 -0.812 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.993 1.172 -1.505 1.00 0.00 C ATOM 149 OH TYR A 13 -7.861 1.860 -2.323 1.00 0.00 O ATOM 0 H TYR A 13 -4.949 -3.519 0.430 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.924 -1.569 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.856 -1.447 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.607 -0.263 1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.796 1.233 -0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.912 -1.488 0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.342 2.463 -1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.460 -0.263 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.742 1.432 -2.299 1.00 0.00 H new ATOM 159 N LYS A 14 -1.251 -2.900 0.777 1.00 0.00 N ATOM 160 CA LYS A 14 -0.194 -3.495 1.586 1.00 0.00 C ATOM 161 C LYS A 14 1.057 -2.622 1.575 1.00 0.00 C ATOM 162 O LYS A 14 1.436 -2.075 0.539 1.00 0.00 O ATOM 163 CB LYS A 14 0.145 -4.895 1.069 1.00 0.00 C ATOM 164 CG LYS A 14 1.319 -5.540 1.785 1.00 0.00 C ATOM 165 CD LYS A 14 1.875 -6.715 0.997 1.00 0.00 C ATOM 166 CE LYS A 14 3.146 -7.259 1.632 1.00 0.00 C ATOM 167 NZ LYS A 14 2.866 -7.982 2.903 1.00 0.00 N ATOM 0 H LYS A 14 -0.978 -2.686 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.555 -3.570 2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.731 -5.535 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.368 -4.836 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.104 -4.800 1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.003 -5.879 2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.126 -7.506 0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.083 -6.403 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.642 -7.933 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.835 -6.437 1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.670 -8.599 3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.724 -7.294 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.008 -8.559 2.793 1.00 0.00 H new ATOM 181 N CYS A 15 1.695 -2.495 2.734 1.00 0.00 N ATOM 182 CA CYS A 15 2.903 -1.690 2.858 1.00 0.00 C ATOM 183 C CYS A 15 4.122 -2.456 2.353 1.00 0.00 C ATOM 184 O CYS A 15 4.342 -3.608 2.725 1.00 0.00 O ATOM 185 CB CYS A 15 3.116 -1.274 4.315 1.00 0.00 C ATOM 186 SG CYS A 15 4.523 -0.144 4.568 1.00 0.00 S ATOM 0 H CYS A 15 1.394 -2.940 3.601 1.00 0.00 H new ATOM 0 HA CYS A 15 2.779 -0.797 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.208 -0.794 4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.269 -2.169 4.918 1.00 0.00 H new ATOM 0 HG CYS A 15 4.137 0.878 5.272 1.00 0.00 H new ATOM 191 N ASN A 16 4.912 -1.807 1.504 1.00 0.00 N ATOM 192 CA ASN A 16 6.109 -2.427 0.947 1.00 0.00 C ATOM 193 C ASN A 16 7.331 -2.122 1.809 1.00 0.00 C ATOM 194 O ASN A 16 8.362 -2.783 1.696 1.00 0.00 O ATOM 195 CB ASN A 16 6.345 -1.936 -0.483 1.00 0.00 C ATOM 196 CG ASN A 16 5.549 -2.726 -1.504 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.509 -2.272 -1.982 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.035 -3.914 -1.842 1.00 0.00 N ATOM 0 H ASN A 16 4.745 -0.852 1.187 1.00 0.00 H new ATOM 0 HA ASN A 16 5.956 -3.506 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.075 -0.882 -0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.407 -2.009 -0.719 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.543 -4.491 -2.524 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.901 -4.250 -1.420 1.00 0.00 H new ATOM 205 N GLU A 17 7.205 -1.118 2.671 1.00 0.00 N ATOM 206 CA GLU A 17 8.299 -0.726 3.552 1.00 0.00 C ATOM 207 C GLU A 17 8.547 -1.791 4.617 1.00 0.00 C ATOM 208 O GLU A 17 9.673 -2.255 4.795 1.00 0.00 O ATOM 209 CB GLU A 17 7.991 0.616 4.218 1.00 0.00 C ATOM 210 CG GLU A 17 7.773 1.750 3.231 1.00 0.00 C ATOM 211 CD GLU A 17 8.835 1.793 2.149 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.034 1.816 2.495 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.465 1.804 0.956 1.00 0.00 O ATOM 0 H GLU A 17 6.357 -0.562 2.778 1.00 0.00 H new ATOM 0 HA GLU A 17 9.200 -0.624 2.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.101 0.509 4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.813 0.878 4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.792 1.641 2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.768 2.698 3.768 1.00 0.00 H new ATOM 220 N CYS A 18 7.488 -2.172 5.322 1.00 0.00 N ATOM 221 CA CYS A 18 7.589 -3.180 6.371 1.00 0.00 C ATOM 222 C CYS A 18 6.846 -4.453 5.975 1.00 0.00 C ATOM 223 O CYS A 18 7.349 -5.560 6.159 1.00 0.00 O ATOM 224 CB CYS A 18 7.026 -2.636 7.686 1.00 0.00 C ATOM 225 SG CYS A 18 5.307 -2.044 7.571 1.00 0.00 S ATOM 0 H CYS A 18 6.549 -1.798 5.186 1.00 0.00 H new ATOM 0 HA CYS A 18 8.643 -3.422 6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.080 -3.418 8.443 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.659 -1.817 8.029 1.00 0.00 H new ATOM 0 HG CYS A 18 5.155 -1.364 6.474 1.00 0.00 H new ATOM 230 N GLY A 19 5.646 -4.286 5.428 1.00 0.00 N ATOM 231 CA GLY A 19 4.853 -5.429 5.015 1.00 0.00 C ATOM 232 C GLY A 19 3.437 -5.379 5.554 1.00 0.00 C ATOM 233 O GLY A 19 2.515 -5.926 4.950 1.00 0.00 O ATOM 0 H GLY A 19 5.209 -3.379 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.822 -5.472 3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.336 -6.345 5.356 1.00 0.00 H new ATOM 237 N LYS A 20 3.264 -4.721 6.695 1.00 0.00 N ATOM 238 CA LYS A 20 1.951 -4.601 7.318 1.00 0.00 C ATOM 239 C LYS A 20 0.875 -4.329 6.271 1.00 0.00 C ATOM 240 O LYS A 20 1.133 -3.683 5.255 1.00 0.00 O ATOM 241 CB LYS A 20 1.958 -3.481 8.360 1.00 0.00 C ATOM 242 CG LYS A 20 2.342 -3.949 9.753 1.00 0.00 C ATOM 243 CD LYS A 20 2.242 -2.822 10.768 1.00 0.00 C ATOM 244 CE LYS A 20 0.842 -2.720 11.352 1.00 0.00 C ATOM 245 NZ LYS A 20 0.504 -1.323 11.742 1.00 0.00 N ATOM 0 H LYS A 20 4.017 -4.262 7.208 1.00 0.00 H new ATOM 0 HA LYS A 20 1.723 -5.546 7.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.654 -2.705 8.042 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.968 -3.026 8.399 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.691 -4.770 10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.360 -4.338 9.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.961 -2.989 11.570 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.509 -1.878 10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.117 -3.079 10.622 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.764 -3.369 12.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.458 -1.296 12.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.181 -0.989 12.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.553 -0.707 10.905 1.00 0.00 H new ATOM 259 N VAL A 21 -0.332 -4.823 6.526 1.00 0.00 N ATOM 260 CA VAL A 21 -1.447 -4.631 5.607 1.00 0.00 C ATOM 261 C VAL A 21 -2.587 -3.873 6.278 1.00 0.00 C ATOM 262 O VAL A 21 -2.756 -3.934 7.496 1.00 0.00 O ATOM 263 CB VAL A 21 -1.979 -5.977 5.080 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.098 -5.752 4.075 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.852 -6.790 4.463 1.00 0.00 C ATOM 0 H VAL A 21 -0.563 -5.360 7.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.069 -4.046 4.769 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.385 -6.541 5.919 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.461 -6.714 3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.915 -5.213 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.721 -5.168 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.246 -7.738 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.414 -6.234 3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.087 -6.982 5.216 1.00 0.00 H new ATOM 275 N PHE A 22 -3.368 -3.158 5.475 1.00 0.00 N ATOM 276 CA PHE A 22 -4.494 -2.387 5.990 1.00 0.00 C ATOM 277 C PHE A 22 -5.697 -2.492 5.058 1.00 0.00 C ATOM 278 O PHE A 22 -5.546 -2.687 3.852 1.00 0.00 O ATOM 279 CB PHE A 22 -4.096 -0.920 6.166 1.00 0.00 C ATOM 280 CG PHE A 22 -2.798 -0.734 6.897 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.592 -1.019 6.278 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.783 -0.275 8.205 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.395 -0.849 6.948 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.590 -0.103 8.880 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.394 -0.391 8.251 1.00 0.00 C ATOM 0 H PHE A 22 -3.242 -3.096 4.465 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.772 -2.800 6.960 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.021 -0.452 5.184 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.886 -0.400 6.707 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.587 -1.378 5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.715 -0.049 8.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.538 -1.074 6.453 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.592 0.256 9.898 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.540 -0.258 8.777 1.00 0.00 H new ATOM 295 N ARG A 23 -6.891 -2.360 5.626 1.00 0.00 N ATOM 296 CA ARG A 23 -8.121 -2.441 4.847 1.00 0.00 C ATOM 297 C ARG A 23 -8.383 -1.134 4.106 1.00 0.00 C ATOM 298 O ARG A 23 -8.697 -1.135 2.915 1.00 0.00 O ATOM 299 CB ARG A 23 -9.306 -2.770 5.758 1.00 0.00 C ATOM 300 CG ARG A 23 -10.432 -3.506 5.051 1.00 0.00 C ATOM 301 CD ARG A 23 -11.592 -3.787 5.993 1.00 0.00 C ATOM 302 NE ARG A 23 -12.685 -4.487 5.323 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.568 -3.885 4.534 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.487 -2.580 4.317 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.534 -4.590 3.959 1.00 0.00 N ATOM 0 H ARG A 23 -7.033 -2.197 6.623 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.004 -3.237 4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.954 -3.377 6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.697 -1.844 6.180 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.783 -2.912 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.056 -4.445 4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.240 -4.385 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.961 -2.847 6.404 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.775 -5.492 5.469 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.745 -2.035 4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.167 -2.121 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.599 -5.595 4.123 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.212 -4.127 3.353 1.00 0.00 H new ATOM 319 N HIS A 24 -8.250 -0.019 4.818 1.00 0.00 N ATOM 320 CA HIS A 24 -8.472 1.296 4.227 1.00 0.00 C ATOM 321 C HIS A 24 -7.148 2.019 3.999 1.00 0.00 C ATOM 322 O HIS A 24 -6.268 2.008 4.858 1.00 0.00 O ATOM 323 CB HIS A 24 -9.377 2.137 5.128 1.00 0.00 C ATOM 324 CG HIS A 24 -10.168 3.170 4.387 1.00 0.00 C ATOM 325 ND1 HIS A 24 -10.168 4.506 4.727 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.986 3.057 3.314 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.953 5.170 3.898 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.462 4.314 3.031 1.00 0.00 N ATOM 0 H HIS A 24 -7.990 0.000 5.804 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.961 1.156 3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.064 1.476 5.657 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.766 2.632 5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.221 2.148 2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.146 6.232 3.925 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.104 4.548 2.274 1.00 0.00 H new ATOM 336 N ASN A 25 -7.015 2.647 2.835 1.00 0.00 N ATOM 337 CA ASN A 25 -5.798 3.374 2.493 1.00 0.00 C ATOM 338 C ASN A 25 -5.436 4.373 3.588 1.00 0.00 C ATOM 339 O ASN A 25 -4.282 4.456 4.009 1.00 0.00 O ATOM 340 CB ASN A 25 -5.973 4.103 1.159 1.00 0.00 C ATOM 341 CG ASN A 25 -7.336 4.756 1.031 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.534 5.894 1.456 1.00 0.00 O ATOM 343 ND2 ASN A 25 -8.284 4.035 0.443 1.00 0.00 N ATOM 0 H ASN A 25 -7.735 2.667 2.113 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.986 2.652 2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.198 4.863 1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.833 3.396 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.221 4.421 0.329 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.075 3.095 0.106 1.00 0.00 H new ATOM 350 N SER A 26 -6.429 5.128 4.045 1.00 0.00 N ATOM 351 CA SER A 26 -6.215 6.124 5.088 1.00 0.00 C ATOM 352 C SER A 26 -5.241 5.605 6.142 1.00 0.00 C ATOM 353 O SER A 26 -4.348 6.326 6.587 1.00 0.00 O ATOM 354 CB SER A 26 -7.544 6.499 5.746 1.00 0.00 C ATOM 355 OG SER A 26 -7.416 7.681 6.517 1.00 0.00 O ATOM 0 H SER A 26 -7.390 5.069 3.709 1.00 0.00 H new ATOM 0 HA SER A 26 -5.784 7.012 4.625 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.305 6.642 4.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.882 5.681 6.382 1.00 0.00 H new ATOM 0 HG SER A 26 -8.279 7.900 6.926 1.00 0.00 H new ATOM 361 N TYR A 27 -5.421 4.349 6.537 1.00 0.00 N ATOM 362 CA TYR A 27 -4.561 3.733 7.540 1.00 0.00 C ATOM 363 C TYR A 27 -3.159 3.499 6.986 1.00 0.00 C ATOM 364 O TYR A 27 -2.165 3.629 7.703 1.00 0.00 O ATOM 365 CB TYR A 27 -5.162 2.408 8.013 1.00 0.00 C ATOM 366 CG TYR A 27 -6.596 2.526 8.477 1.00 0.00 C ATOM 367 CD1 TYR A 27 -6.957 3.439 9.461 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.591 1.724 7.931 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.266 3.548 9.888 1.00 0.00 C ATOM 370 CE2 TYR A 27 -8.903 1.828 8.351 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.235 2.741 9.330 1.00 0.00 C ATOM 372 OH TYR A 27 -10.541 2.849 9.752 1.00 0.00 O ATOM 0 H TYR A 27 -6.155 3.738 6.178 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.488 4.415 8.387 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.110 1.684 7.200 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.556 2.014 8.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.201 4.074 9.899 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.334 1.007 7.165 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.529 4.261 10.655 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.664 1.198 7.915 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.098 2.211 9.259 1.00 0.00 H new ATOM 382 N LEU A 28 -3.086 3.154 5.706 1.00 0.00 N ATOM 383 CA LEU A 28 -1.806 2.902 5.053 1.00 0.00 C ATOM 384 C LEU A 28 -1.009 4.194 4.899 1.00 0.00 C ATOM 385 O LEU A 28 0.163 4.260 5.271 1.00 0.00 O ATOM 386 CB LEU A 28 -2.027 2.260 3.682 1.00 0.00 C ATOM 387 CG LEU A 28 -0.791 2.138 2.790 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.266 1.272 3.458 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.169 1.568 1.431 1.00 0.00 C ATOM 0 H LEU A 28 -3.898 3.042 5.099 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.236 2.217 5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.441 1.263 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.779 2.841 3.148 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.374 3.134 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.138 1.197 2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.558 1.722 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.140 0.276 3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.277 1.488 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.611 0.580 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.890 2.227 0.948 1.00 0.00 H new ATOM 401 N SER A 29 -1.654 5.219 4.352 1.00 0.00 N ATOM 402 CA SER A 29 -1.005 6.509 4.148 1.00 0.00 C ATOM 403 C SER A 29 -0.514 7.085 5.472 1.00 0.00 C ATOM 404 O SER A 29 0.626 7.537 5.580 1.00 0.00 O ATOM 405 CB SER A 29 -1.971 7.489 3.479 1.00 0.00 C ATOM 406 OG SER A 29 -1.474 8.815 3.538 1.00 0.00 O ATOM 0 H SER A 29 -2.625 5.182 4.042 1.00 0.00 H new ATOM 0 HA SER A 29 -0.144 6.357 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.124 7.201 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.943 7.439 3.970 1.00 0.00 H new ATOM 0 HG SER A 29 -2.108 9.422 3.103 1.00 0.00 H new ATOM 412 N ARG A 30 -1.383 7.066 6.478 1.00 0.00 N ATOM 413 CA ARG A 30 -1.039 7.587 7.795 1.00 0.00 C ATOM 414 C ARG A 30 0.053 6.744 8.445 1.00 0.00 C ATOM 415 O ARG A 30 0.775 7.215 9.325 1.00 0.00 O ATOM 416 CB ARG A 30 -2.277 7.619 8.693 1.00 0.00 C ATOM 417 CG ARG A 30 -2.683 6.252 9.219 1.00 0.00 C ATOM 418 CD ARG A 30 -3.935 6.335 10.077 1.00 0.00 C ATOM 419 NE ARG A 30 -3.648 6.842 11.417 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.231 6.077 12.419 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.051 4.776 12.234 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.990 6.612 13.609 1.00 0.00 N ATOM 0 H ARG A 30 -2.330 6.695 6.406 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.663 8.602 7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.086 8.282 9.537 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.110 8.046 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.858 5.576 8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.867 5.829 9.805 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.664 6.984 9.592 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.389 5.347 10.153 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.775 7.839 11.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.233 4.361 11.320 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.731 4.191 13.005 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.125 7.612 13.755 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.670 6.023 14.378 1.00 0.00 H new ATOM 436 N HIS A 31 0.169 5.494 8.007 1.00 0.00 N ATOM 437 CA HIS A 31 1.174 4.585 8.546 1.00 0.00 C ATOM 438 C HIS A 31 2.532 4.827 7.894 1.00 0.00 C ATOM 439 O HIS A 31 3.520 5.089 8.579 1.00 0.00 O ATOM 440 CB HIS A 31 0.744 3.133 8.334 1.00 0.00 C ATOM 441 CG HIS A 31 1.889 2.167 8.306 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.647 1.866 9.417 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.402 1.432 7.292 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.579 0.989 9.088 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.452 0.709 7.803 1.00 0.00 N ATOM 0 H HIS A 31 -0.421 5.088 7.280 1.00 0.00 H new ATOM 0 HA HIS A 31 1.266 4.777 9.615 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.057 2.846 9.130 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.194 3.059 7.396 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.051 1.417 6.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.319 0.572 9.756 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.038 0.061 7.276 1.00 0.00 H new ATOM 453 N GLN A 32 2.571 4.735 6.569 1.00 0.00 N ATOM 454 CA GLN A 32 3.808 4.943 5.826 1.00 0.00 C ATOM 455 C GLN A 32 4.625 6.078 6.435 1.00 0.00 C ATOM 456 O GLN A 32 5.848 6.116 6.301 1.00 0.00 O ATOM 457 CB GLN A 32 3.502 5.249 4.359 1.00 0.00 C ATOM 458 CG GLN A 32 3.218 4.010 3.525 1.00 0.00 C ATOM 459 CD GLN A 32 4.472 3.420 2.912 1.00 0.00 C ATOM 460 OE1 GLN A 32 5.438 3.118 3.613 1.00 0.00 O ATOM 461 NE2 GLN A 32 4.464 3.251 1.594 1.00 0.00 N ATOM 0 H GLN A 32 1.761 4.518 5.988 1.00 0.00 H new ATOM 0 HA GLN A 32 4.395 4.026 5.883 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.642 5.916 4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.347 5.784 3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.735 3.259 4.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.515 4.264 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.642 3.515 1.051 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.280 2.857 1.125 1.00 0.00 H new ATOM 470 N ARG A 33 3.941 7.000 7.103 1.00 0.00 N ATOM 471 CA ARG A 33 4.603 8.137 7.731 1.00 0.00 C ATOM 472 C ARG A 33 5.787 7.677 8.577 1.00 0.00 C ATOM 473 O ARG A 33 6.891 8.210 8.457 1.00 0.00 O ATOM 474 CB ARG A 33 3.613 8.914 8.601 1.00 0.00 C ATOM 475 CG ARG A 33 2.391 9.405 7.843 1.00 0.00 C ATOM 476 CD ARG A 33 1.846 10.694 8.439 1.00 0.00 C ATOM 477 NE ARG A 33 2.731 11.829 8.190 1.00 0.00 N ATOM 478 CZ ARG A 33 2.626 12.994 8.819 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.680 13.177 9.730 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.469 13.979 8.538 1.00 0.00 N ATOM 0 H ARG A 33 2.928 6.982 7.224 1.00 0.00 H new ATOM 0 HA ARG A 33 4.974 8.791 6.942 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.288 8.277 9.424 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.124 9.769 9.043 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.652 9.568 6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.617 8.638 7.863 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.863 10.901 8.017 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.711 10.568 9.513 1.00 0.00 H new ATOM 0 HE ARG A 33 3.470 11.721 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.030 12.422 9.949 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.602 14.073 10.211 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.198 13.842 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.388 14.873 9.022 1.00 0.00 H new ATOM 494 N ILE A 34 5.550 6.687 9.430 1.00 0.00 N ATOM 495 CA ILE A 34 6.596 6.156 10.294 1.00 0.00 C ATOM 496 C ILE A 34 7.817 5.734 9.483 1.00 0.00 C ATOM 497 O ILE A 34 8.915 5.589 10.023 1.00 0.00 O ATOM 498 CB ILE A 34 6.095 4.950 11.110 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.808 3.765 10.186 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.850 5.326 11.900 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.014 2.420 10.847 1.00 0.00 C ATOM 0 H ILE A 34 4.642 6.236 9.541 1.00 0.00 H new ATOM 0 HA ILE A 34 6.876 6.957 10.979 1.00 0.00 H new ATOM 0 HB ILE A 34 6.874 4.657 11.814 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.780 3.832 9.831 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.453 3.833 9.310 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.508 4.463 12.472 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.085 6.143 12.582 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.065 5.641 11.213 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.792 1.626 10.134 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.049 2.332 11.178 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.349 2.331 11.706 1.00 0.00 H new ATOM 513 N HIS A 35 7.619 5.541 8.183 1.00 0.00 N ATOM 514 CA HIS A 35 8.705 5.138 7.296 1.00 0.00 C ATOM 515 C HIS A 35 9.334 6.353 6.620 1.00 0.00 C ATOM 516 O HIS A 35 10.533 6.600 6.752 1.00 0.00 O ATOM 517 CB HIS A 35 8.192 4.161 6.238 1.00 0.00 C ATOM 518 CG HIS A 35 7.734 2.852 6.805 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.491 2.105 7.682 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.587 2.159 6.615 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.831 1.008 8.006 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.672 1.016 7.373 1.00 0.00 N ATOM 0 H HIS A 35 6.717 5.657 7.720 1.00 0.00 H new ATOM 0 HA HIS A 35 9.467 4.643 7.898 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.365 4.623 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.983 3.976 5.511 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.759 2.450 5.985 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.180 0.235 8.675 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.957 0.292 7.436 1.00 0.00 H new