USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 188 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 13 CYS SG : rot 171:sc= 0.183 USER MOD Set 1.2: A 15 CYS SG : rot -149:sc= 0.0129 USER MOD Set 1.3: A 16 CYS SG : rot -47:sc= -2.08 USER MOD Set 1.4: A 29 HIS : no HD1:sc= -1.11 K(o=-4.6,f=-7.3) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -1.61 K(o=-4.6,f=-6.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0125 (180deg=-0.114) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.54! K(o=-1.5!,f=-0.58) USER MOD Single : A 31 GLN : amide:sc= -2.36! K(o=-2.4!,f=-4.2) USER MOD Single : A 32 THR OG1 : rot -73:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 6.125 -11.037 -4.677 1.00 0.00 N ATOM 82 CA LYS A 9 5.650 -9.767 -4.142 1.00 0.00 C ATOM 83 C LYS A 9 5.425 -9.860 -2.636 1.00 0.00 C ATOM 84 O LYS A 9 4.293 -9.862 -2.151 1.00 0.00 O ATOM 85 CB LYS A 9 4.351 -9.351 -4.837 1.00 0.00 C ATOM 86 CG LYS A 9 3.369 -10.495 -5.026 1.00 0.00 C ATOM 87 CD LYS A 9 2.360 -10.189 -6.120 1.00 0.00 C ATOM 88 CE LYS A 9 1.394 -9.093 -5.696 1.00 0.00 C ATOM 89 NZ LYS A 9 0.282 -8.927 -6.672 1.00 0.00 N ATOM 0 HA LYS A 9 6.415 -9.014 -4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.872 -8.565 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.590 -8.924 -5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.914 -11.405 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.845 -10.684 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.885 -9.883 -7.025 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.802 -11.093 -6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.984 -9.330 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.934 -8.151 -5.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.355 -8.171 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.672 -8.676 -7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.249 -9.818 -6.748 1.00 0.00 H new ATOM 103 N PRO A 10 6.528 -9.939 -1.876 1.00 0.00 N ATOM 104 CA PRO A 10 6.477 -10.031 -0.414 1.00 0.00 C ATOM 105 C PRO A 10 6.005 -8.734 0.233 1.00 0.00 C ATOM 106 O PRO A 10 5.775 -8.679 1.441 1.00 0.00 O ATOM 107 CB PRO A 10 7.929 -10.325 -0.027 1.00 0.00 C ATOM 108 CG PRO A 10 8.739 -9.766 -1.145 1.00 0.00 C ATOM 109 CD PRO A 10 7.909 -9.942 -2.386 1.00 0.00 C ATOM 0 HA PRO A 10 5.770 -10.789 -0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.188 -9.857 0.923 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.099 -11.395 0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.967 -8.714 -0.974 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.692 -10.288 -1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.076 -9.134 -3.099 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.146 -10.874 -2.899 1.00 0.00 H new ATOM 117 N PHE A 11 5.862 -7.691 -0.579 1.00 0.00 N ATOM 118 CA PHE A 11 5.417 -6.393 -0.084 1.00 0.00 C ATOM 119 C PHE A 11 3.894 -6.333 -0.007 1.00 0.00 C ATOM 120 O PHE A 11 3.200 -6.636 -0.977 1.00 0.00 O ATOM 121 CB PHE A 11 5.938 -5.274 -0.988 1.00 0.00 C ATOM 122 CG PHE A 11 7.437 -5.194 -1.041 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.162 -6.058 -1.846 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.121 -4.256 -0.285 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.541 -5.987 -1.897 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.500 -4.180 -0.332 1.00 0.00 C ATOM 127 CZ PHE A 11 10.211 -5.048 -1.139 1.00 0.00 C ATOM 0 H PHE A 11 6.048 -7.719 -1.582 1.00 0.00 H new ATOM 0 HA PHE A 11 5.819 -6.257 0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.554 -5.425 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.544 -4.321 -0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.643 -6.795 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.570 -3.576 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.094 -6.666 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.021 -3.443 0.261 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.289 -4.992 -1.176 1.00 0.00 H new ATOM 137 N GLY A 12 3.381 -5.941 1.155 1.00 0.00 N ATOM 138 CA GLY A 12 1.945 -5.849 1.338 1.00 0.00 C ATOM 139 C GLY A 12 1.524 -4.537 1.970 1.00 0.00 C ATOM 140 O GLY A 12 2.007 -4.172 3.042 1.00 0.00 O ATOM 0 H GLY A 12 3.935 -5.686 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.451 -5.959 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.608 -6.675 1.964 1.00 0.00 H new ATOM 144 N CYS A 13 0.622 -3.824 1.304 1.00 0.00 N ATOM 145 CA CYS A 13 0.137 -2.543 1.805 1.00 0.00 C ATOM 146 C CYS A 13 -0.176 -2.626 3.296 1.00 0.00 C ATOM 147 O CYS A 13 -0.197 -3.710 3.878 1.00 0.00 O ATOM 148 CB CYS A 13 -1.112 -2.110 1.034 1.00 0.00 C ATOM 149 SG CYS A 13 -1.436 -0.318 1.091 1.00 0.00 S ATOM 0 H CYS A 13 0.212 -4.112 0.416 1.00 0.00 H new ATOM 0 HA CYS A 13 0.923 -1.802 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.008 -2.417 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.976 -2.638 1.437 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.392 -0.023 0.260 1.00 0.00 H new ATOM 154 N SER A 14 -0.419 -1.471 3.909 1.00 0.00 N ATOM 155 CA SER A 14 -0.727 -1.412 5.333 1.00 0.00 C ATOM 156 C SER A 14 -2.227 -1.251 5.558 1.00 0.00 C ATOM 157 O SER A 14 -2.815 -1.926 6.404 1.00 0.00 O ATOM 158 CB SER A 14 0.026 -0.254 5.992 1.00 0.00 C ATOM 159 OG SER A 14 -0.486 0.017 7.285 1.00 0.00 O ATOM 0 H SER A 14 -0.408 -0.564 3.442 1.00 0.00 H new ATOM 0 HA SER A 14 -0.407 -2.350 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.086 -0.498 6.061 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.056 0.638 5.371 1.00 0.00 H new ATOM 0 HG SER A 14 0.013 0.760 7.685 1.00 0.00 H new ATOM 165 N CYS A 15 -2.840 -0.353 4.795 1.00 0.00 N ATOM 166 CA CYS A 15 -4.272 -0.101 4.910 1.00 0.00 C ATOM 167 C CYS A 15 -5.076 -1.282 4.377 1.00 0.00 C ATOM 168 O CYS A 15 -6.068 -1.695 4.979 1.00 0.00 O ATOM 169 CB CYS A 15 -4.650 1.173 4.152 1.00 0.00 C ATOM 170 SG CYS A 15 -6.318 1.774 4.506 1.00 0.00 S ATOM 0 H CYS A 15 -2.368 0.213 4.090 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.509 0.030 5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.933 1.956 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.562 0.986 3.082 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.793 2.380 3.458 1.00 0.00 H new ATOM 176 N CYS A 16 -4.644 -1.821 3.242 1.00 0.00 N ATOM 177 CA CYS A 16 -5.324 -2.954 2.625 1.00 0.00 C ATOM 178 C CYS A 16 -4.440 -4.198 2.649 1.00 0.00 C ATOM 179 O CYS A 16 -3.335 -4.175 3.189 1.00 0.00 O ATOM 180 CB CYS A 16 -5.712 -2.618 1.183 1.00 0.00 C ATOM 181 SG CYS A 16 -4.293 -2.318 0.082 1.00 0.00 S ATOM 0 H CYS A 16 -3.826 -1.491 2.730 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.227 -3.161 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.306 -3.437 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.349 -1.734 1.186 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.459 -1.505 0.660 1.00 0.00 H new ATOM 186 N GLU A 17 -4.936 -5.281 2.059 1.00 0.00 N ATOM 187 CA GLU A 17 -4.192 -6.534 2.013 1.00 0.00 C ATOM 188 C GLU A 17 -3.582 -6.754 0.632 1.00 0.00 C ATOM 189 O GLU A 17 -3.365 -7.890 0.211 1.00 0.00 O ATOM 190 CB GLU A 17 -5.105 -7.708 2.373 1.00 0.00 C ATOM 191 CG GLU A 17 -5.311 -7.883 3.868 1.00 0.00 C ATOM 192 CD GLU A 17 -5.892 -6.647 4.526 1.00 0.00 C ATOM 193 OE1 GLU A 17 -6.893 -6.113 4.004 1.00 0.00 O ATOM 194 OE2 GLU A 17 -5.345 -6.212 5.561 1.00 0.00 O ATOM 0 H GLU A 17 -5.849 -5.316 1.606 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.384 -6.475 2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.074 -7.563 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.682 -8.625 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.975 -8.729 4.043 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.357 -8.125 4.336 1.00 0.00 H new ATOM 201 N LYS A 18 -3.307 -5.659 -0.068 1.00 0.00 N ATOM 202 CA LYS A 18 -2.721 -5.730 -1.402 1.00 0.00 C ATOM 203 C LYS A 18 -1.202 -5.852 -1.322 1.00 0.00 C ATOM 204 O LYS A 18 -0.599 -5.555 -0.292 1.00 0.00 O ATOM 205 CB LYS A 18 -3.101 -4.491 -2.215 1.00 0.00 C ATOM 206 CG LYS A 18 -4.580 -4.417 -2.554 1.00 0.00 C ATOM 207 CD LYS A 18 -4.859 -3.353 -3.602 1.00 0.00 C ATOM 208 CE LYS A 18 -6.346 -3.243 -3.902 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.882 -4.489 -4.517 1.00 0.00 N ATOM 0 H LYS A 18 -3.480 -4.711 0.266 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.114 -6.617 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.820 -3.599 -1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.524 -4.482 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.920 -5.386 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.151 -4.198 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.485 -2.390 -3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.319 -3.592 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.888 -3.031 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.520 -2.403 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.849 -4.319 -4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.276 -4.771 -5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.896 -5.249 -3.807 1.00 0.00 H new ATOM 223 N ALA A 19 -0.591 -6.290 -2.418 1.00 0.00 N ATOM 224 CA ALA A 19 0.857 -6.448 -2.473 1.00 0.00 C ATOM 225 C ALA A 19 1.405 -6.019 -3.830 1.00 0.00 C ATOM 226 O ALA A 19 0.673 -5.972 -4.819 1.00 0.00 O ATOM 227 CB ALA A 19 1.243 -7.890 -2.178 1.00 0.00 C ATOM 0 H ALA A 19 -1.076 -6.542 -3.279 1.00 0.00 H new ATOM 0 HA ALA A 19 1.297 -5.803 -1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.327 -7.993 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.893 -8.164 -1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.785 -8.548 -2.917 1.00 0.00 H new ATOM 233 N PHE A 20 2.696 -5.707 -3.870 1.00 0.00 N ATOM 234 CA PHE A 20 3.341 -5.280 -5.106 1.00 0.00 C ATOM 235 C PHE A 20 4.791 -5.755 -5.155 1.00 0.00 C ATOM 236 O PHE A 20 5.539 -5.599 -4.190 1.00 0.00 O ATOM 237 CB PHE A 20 3.287 -3.756 -5.235 1.00 0.00 C ATOM 238 CG PHE A 20 1.898 -3.195 -5.131 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.292 -3.037 -3.895 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.199 -2.824 -6.268 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.013 -2.521 -3.797 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.079 -2.307 -6.176 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.673 -2.155 -4.938 1.00 0.00 C ATOM 0 H PHE A 20 3.316 -5.742 -3.061 1.00 0.00 H new ATOM 0 HA PHE A 20 2.802 -5.727 -5.941 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.909 -3.311 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.717 -3.465 -6.193 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.824 -3.320 -2.999 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.659 -2.940 -7.238 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.449 -2.404 -2.828 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.613 -2.022 -7.071 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.672 -1.751 -4.863 1.00 0.00 H new ATOM 253 N SER A 21 5.179 -6.335 -6.286 1.00 0.00 N ATOM 254 CA SER A 21 6.537 -6.837 -6.460 1.00 0.00 C ATOM 255 C SER A 21 7.561 -5.735 -6.206 1.00 0.00 C ATOM 256 O SER A 21 8.610 -5.974 -5.608 1.00 0.00 O ATOM 257 CB SER A 21 6.718 -7.401 -7.871 1.00 0.00 C ATOM 258 OG SER A 21 8.091 -7.533 -8.195 1.00 0.00 O ATOM 0 H SER A 21 4.573 -6.469 -7.095 1.00 0.00 H new ATOM 0 HA SER A 21 6.699 -7.634 -5.734 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.229 -8.373 -7.943 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.232 -6.745 -8.593 1.00 0.00 H new ATOM 0 HG SER A 21 8.180 -7.897 -9.101 1.00 0.00 H new ATOM 264 N SER A 22 7.247 -4.527 -6.663 1.00 0.00 N ATOM 265 CA SER A 22 8.140 -3.388 -6.489 1.00 0.00 C ATOM 266 C SER A 22 7.545 -2.376 -5.515 1.00 0.00 C ATOM 267 O SER A 22 6.386 -1.979 -5.643 1.00 0.00 O ATOM 268 CB SER A 22 8.413 -2.717 -7.836 1.00 0.00 C ATOM 269 OG SER A 22 8.759 -3.674 -8.822 1.00 0.00 O ATOM 0 H SER A 22 6.381 -4.312 -7.157 1.00 0.00 H new ATOM 0 HA SER A 22 9.080 -3.754 -6.077 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.530 -2.164 -8.156 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.221 -1.993 -7.728 1.00 0.00 H new ATOM 0 HG SER A 22 8.927 -3.220 -9.674 1.00 0.00 H new ATOM 275 N LYS A 23 8.346 -1.961 -4.540 1.00 0.00 N ATOM 276 CA LYS A 23 7.903 -0.993 -3.543 1.00 0.00 C ATOM 277 C LYS A 23 7.270 0.224 -4.210 1.00 0.00 C ATOM 278 O LYS A 23 6.161 0.629 -3.861 1.00 0.00 O ATOM 279 CB LYS A 23 9.079 -0.555 -2.668 1.00 0.00 C ATOM 280 CG LYS A 23 8.665 -0.072 -1.289 1.00 0.00 C ATOM 281 CD LYS A 23 9.827 -0.113 -0.311 1.00 0.00 C ATOM 282 CE LYS A 23 10.855 0.965 -0.621 1.00 0.00 C ATOM 283 NZ LYS A 23 11.687 1.297 0.568 1.00 0.00 N ATOM 0 H LYS A 23 9.307 -2.280 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 23 7.152 -1.473 -2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.770 -1.391 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.621 0.243 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.283 0.946 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.851 -0.693 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.454 0.020 0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.303 -1.093 -0.350 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.500 0.629 -1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.345 1.863 -0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.375 2.035 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.075 1.642 1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.194 0.446 0.886 1.00 0.00 H new ATOM 297 N SER A 24 7.982 0.803 -5.172 1.00 0.00 N ATOM 298 CA SER A 24 7.491 1.975 -5.886 1.00 0.00 C ATOM 299 C SER A 24 5.998 1.850 -6.175 1.00 0.00 C ATOM 300 O SER A 24 5.214 2.741 -5.848 1.00 0.00 O ATOM 301 CB SER A 24 8.261 2.161 -7.195 1.00 0.00 C ATOM 302 OG SER A 24 9.517 2.775 -6.965 1.00 0.00 O ATOM 0 H SER A 24 8.901 0.479 -5.474 1.00 0.00 H new ATOM 0 HA SER A 24 7.649 2.848 -5.252 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.408 1.193 -7.675 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.675 2.771 -7.882 1.00 0.00 H new ATOM 0 HG SER A 24 9.990 2.881 -7.817 1.00 0.00 H new ATOM 308 N TYR A 25 5.612 0.738 -6.790 1.00 0.00 N ATOM 309 CA TYR A 25 4.214 0.495 -7.125 1.00 0.00 C ATOM 310 C TYR A 25 3.335 0.570 -5.881 1.00 0.00 C ATOM 311 O TYR A 25 2.350 1.309 -5.846 1.00 0.00 O ATOM 312 CB TYR A 25 4.058 -0.872 -7.792 1.00 0.00 C ATOM 313 CG TYR A 25 4.274 -0.844 -9.288 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.637 0.100 -10.084 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.114 -1.763 -9.906 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.831 0.129 -11.452 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.314 -1.740 -11.273 1.00 0.00 C ATOM 318 CZ TYR A 25 4.671 -0.793 -12.041 1.00 0.00 C ATOM 319 OH TYR A 25 4.867 -0.768 -13.403 1.00 0.00 O ATOM 0 H TYR A 25 6.248 -0.010 -7.067 1.00 0.00 H new ATOM 0 HA TYR A 25 3.893 1.270 -7.821 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.767 -1.568 -7.344 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.059 -1.256 -7.585 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.979 0.824 -9.626 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.619 -2.507 -9.308 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.328 0.869 -12.056 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.971 -2.460 -11.737 1.00 0.00 H new ATOM 0 HH TYR A 25 5.487 -1.483 -13.657 1.00 0.00 H new ATOM 329 N LEU A 26 3.697 -0.199 -4.861 1.00 0.00 N ATOM 330 CA LEU A 26 2.943 -0.221 -3.612 1.00 0.00 C ATOM 331 C LEU A 26 2.769 1.189 -3.057 1.00 0.00 C ATOM 332 O LEU A 26 1.683 1.562 -2.610 1.00 0.00 O ATOM 333 CB LEU A 26 3.649 -1.104 -2.582 1.00 0.00 C ATOM 334 CG LEU A 26 3.165 -0.968 -1.138 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.711 -1.398 -1.019 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.043 -1.786 -0.202 1.00 0.00 C ATOM 0 H LEU A 26 4.509 -0.816 -4.874 1.00 0.00 H new ATOM 0 HA LEU A 26 1.956 -0.635 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.535 -2.145 -2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.715 -0.879 -2.610 1.00 0.00 H new ATOM 0 HG LEU A 26 3.237 0.080 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.384 -1.294 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.092 -0.770 -1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.613 -2.439 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.684 -1.677 0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.003 -2.836 -0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.072 -1.431 -0.265 1.00 0.00 H new ATOM 348 N LEU A 27 3.843 1.969 -3.090 1.00 0.00 N ATOM 349 CA LEU A 27 3.809 3.340 -2.591 1.00 0.00 C ATOM 350 C LEU A 27 2.788 4.173 -3.359 1.00 0.00 C ATOM 351 O LEU A 27 1.860 4.731 -2.774 1.00 0.00 O ATOM 352 CB LEU A 27 5.195 3.979 -2.704 1.00 0.00 C ATOM 353 CG LEU A 27 6.227 3.530 -1.670 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.619 3.997 -2.067 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.860 4.054 -0.289 1.00 0.00 C ATOM 0 H LEU A 27 4.749 1.676 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 27 3.513 3.312 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.590 3.768 -3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.082 5.060 -2.629 1.00 0.00 H new ATOM 0 HG LEU A 27 6.228 2.441 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.340 3.668 -1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.882 3.573 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.633 5.085 -2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.605 3.725 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.830 5.143 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.881 3.669 -0.002 1.00 0.00 H new ATOM 367 N VAL A 28 2.965 4.251 -4.674 1.00 0.00 N ATOM 368 CA VAL A 28 2.057 5.014 -5.523 1.00 0.00 C ATOM 369 C VAL A 28 0.607 4.616 -5.273 1.00 0.00 C ATOM 370 O VAL A 28 -0.298 5.449 -5.348 1.00 0.00 O ATOM 371 CB VAL A 28 2.383 4.813 -7.016 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.392 5.572 -7.885 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.809 5.249 -7.313 1.00 0.00 C ATOM 0 H VAL A 28 3.728 3.796 -5.175 1.00 0.00 H new ATOM 0 HA VAL A 28 2.192 6.065 -5.267 1.00 0.00 H new ATOM 0 HB VAL A 28 2.296 3.752 -7.250 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.638 5.419 -8.936 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.384 5.207 -7.691 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.444 6.636 -7.652 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.022 5.100 -8.372 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.926 6.304 -7.064 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.502 4.656 -6.717 1.00 0.00 H new ATOM 383 N HIS A 29 0.392 3.339 -4.975 1.00 0.00 N ATOM 384 CA HIS A 29 -0.950 2.830 -4.712 1.00 0.00 C ATOM 385 C HIS A 29 -1.533 3.462 -3.452 1.00 0.00 C ATOM 386 O HIS A 29 -2.659 3.960 -3.460 1.00 0.00 O ATOM 387 CB HIS A 29 -0.922 1.309 -4.568 1.00 0.00 C ATOM 388 CG HIS A 29 -2.068 0.761 -3.774 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.314 0.523 -4.316 1.00 0.00 N ATOM 390 CD2 HIS A 29 -2.152 0.404 -2.471 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.114 0.044 -3.380 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.433 -0.038 -2.251 1.00 0.00 N ATOM 0 H HIS A 29 1.129 2.637 -4.909 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.585 3.095 -5.557 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.930 0.858 -5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.013 1.015 -4.092 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.359 0.457 -1.740 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.149 -0.233 -3.515 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.799 -0.375 -1.361 1.00 0.00 H new ATOM 400 N GLN A 30 -0.760 3.438 -2.371 1.00 0.00 N ATOM 401 CA GLN A 30 -1.201 4.007 -1.103 1.00 0.00 C ATOM 402 C GLN A 30 -1.844 5.374 -1.315 1.00 0.00 C ATOM 403 O GLN A 30 -2.827 5.715 -0.658 1.00 0.00 O ATOM 404 CB GLN A 30 -0.022 4.129 -0.137 1.00 0.00 C ATOM 405 CG GLN A 30 0.183 2.898 0.731 1.00 0.00 C ATOM 406 CD GLN A 30 1.635 2.686 1.110 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.187 3.418 1.933 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.263 1.681 0.512 1.00 0.00 N ATOM 0 H GLN A 30 0.175 3.031 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.946 3.338 -0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.887 4.316 -0.708 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.178 4.995 0.506 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.415 2.994 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.182 2.019 0.200 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.767 1.100 -0.164 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.241 1.490 0.728 1.00 0.00 H new ATOM 417 N GLN A 31 -1.281 6.151 -2.234 1.00 0.00 N ATOM 418 CA GLN A 31 -1.799 7.481 -2.531 1.00 0.00 C ATOM 419 C GLN A 31 -3.324 7.481 -2.545 1.00 0.00 C ATOM 420 O GLN A 31 -3.961 8.415 -2.058 1.00 0.00 O ATOM 421 CB GLN A 31 -1.265 7.972 -3.878 1.00 0.00 C ATOM 422 CG GLN A 31 0.226 8.268 -3.869 1.00 0.00 C ATOM 423 CD GLN A 31 0.835 8.237 -5.257 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.123 8.148 -6.258 1.00 0.00 O ATOM 425 NE2 GLN A 31 2.159 8.312 -5.325 1.00 0.00 N ATOM 0 H GLN A 31 -0.466 5.883 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.461 8.158 -1.746 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.473 7.219 -4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.805 8.874 -4.167 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.395 9.248 -3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.734 7.539 -3.237 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.710 8.385 -4.470 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.625 8.297 -6.232 1.00 0.00 H new ATOM 434 N THR A 32 -3.906 6.425 -3.107 1.00 0.00 N ATOM 435 CA THR A 32 -5.356 6.303 -3.186 1.00 0.00 C ATOM 436 C THR A 32 -6.000 6.509 -1.820 1.00 0.00 C ATOM 437 O THR A 32 -7.012 7.201 -1.698 1.00 0.00 O ATOM 438 CB THR A 32 -5.774 4.927 -3.736 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.260 3.887 -2.897 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.269 4.735 -5.158 1.00 0.00 C ATOM 0 H THR A 32 -3.394 5.642 -3.514 1.00 0.00 H new ATOM 0 HA THR A 32 -5.702 7.079 -3.868 1.00 0.00 H new ATOM 0 HB THR A 32 -6.863 4.881 -3.746 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.293 3.806 -3.032 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.577 3.756 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.687 5.510 -5.800 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.181 4.801 -5.170 1.00 0.00 H new ATOM 448 N HIS A 33 -5.408 5.906 -0.794 1.00 0.00 N ATOM 449 CA HIS A 33 -5.925 6.025 0.565 1.00 0.00 C ATOM 450 C HIS A 33 -5.890 7.476 1.034 1.00 0.00 C ATOM 451 O HIS A 33 -6.810 7.945 1.703 1.00 0.00 O ATOM 452 CB HIS A 33 -5.114 5.148 1.520 1.00 0.00 C ATOM 453 CG HIS A 33 -5.247 3.682 1.245 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.464 3.052 1.089 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.306 2.720 1.096 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.266 1.767 0.858 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.965 1.539 0.857 1.00 0.00 N ATOM 0 H HIS A 33 -4.570 5.330 -0.878 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.961 5.687 0.565 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.063 5.428 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.433 5.348 2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.236 2.856 1.154 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.037 1.028 0.697 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.522 0.633 0.704 1.00 0.00 H new