USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 3:sc= -1.91 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.232 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.35 K(o=-4,f=-7.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0389 X(o=-0.039,f=-0.07) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.181 X(o=-0.18,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= -0.0264 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.950 -10.240 -2.839 1.00 0.00 N ATOM 100 CA LYS A 11 -3.649 -8.976 -2.639 1.00 0.00 C ATOM 101 C LYS A 11 -4.048 -8.358 -3.976 1.00 0.00 C ATOM 102 O LYS A 11 -3.472 -8.658 -5.022 1.00 0.00 O ATOM 103 CB LYS A 11 -2.768 -8.000 -1.857 1.00 0.00 C ATOM 104 CG LYS A 11 -2.903 -8.132 -0.350 1.00 0.00 C ATOM 105 CD LYS A 11 -1.873 -7.286 0.379 1.00 0.00 C ATOM 106 CE LYS A 11 -1.945 -7.493 1.884 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.163 -8.683 2.318 1.00 0.00 N ATOM 0 HA LYS A 11 -4.554 -9.177 -2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.726 -8.161 -2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.022 -6.981 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.905 -7.829 -0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.785 -9.177 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.875 -7.540 0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.036 -6.233 0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.567 -6.605 2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.986 -7.613 2.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.237 -8.790 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.540 -9.534 1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.165 -8.558 2.054 1.00 0.00 H new ATOM 121 N PRO A 12 -5.056 -7.474 -3.943 1.00 0.00 N ATOM 122 CA PRO A 12 -5.552 -6.794 -5.143 1.00 0.00 C ATOM 123 C PRO A 12 -4.552 -5.782 -5.691 1.00 0.00 C ATOM 124 O PRO A 12 -4.640 -5.372 -6.849 1.00 0.00 O ATOM 125 CB PRO A 12 -6.816 -6.085 -4.652 1.00 0.00 C ATOM 126 CG PRO A 12 -6.597 -5.888 -3.191 1.00 0.00 C ATOM 127 CD PRO A 12 -5.788 -7.069 -2.731 1.00 0.00 C ATOM 0 HA PRO A 12 -5.729 -7.491 -5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.959 -5.133 -5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.706 -6.686 -4.841 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.069 -4.954 -2.998 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.546 -5.834 -2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.109 -6.800 -1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.425 -7.872 -2.359 1.00 0.00 H new ATOM 135 N PHE A 13 -3.601 -5.383 -4.853 1.00 0.00 N ATOM 136 CA PHE A 13 -2.584 -4.418 -5.254 1.00 0.00 C ATOM 137 C PHE A 13 -1.353 -4.522 -4.359 1.00 0.00 C ATOM 138 O PHE A 13 -1.449 -4.418 -3.136 1.00 0.00 O ATOM 139 CB PHE A 13 -3.149 -2.997 -5.200 1.00 0.00 C ATOM 140 CG PHE A 13 -4.400 -2.818 -6.013 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.640 -3.127 -5.478 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.335 -2.340 -7.312 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.791 -2.964 -6.224 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.483 -2.175 -8.063 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.713 -2.486 -7.518 1.00 0.00 C ATOM 0 H PHE A 13 -3.513 -5.713 -3.892 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.287 -4.645 -6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.359 -2.737 -4.162 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.391 -2.299 -5.556 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.707 -3.499 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.376 -2.094 -7.743 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.752 -3.210 -5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.418 -1.803 -9.075 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.612 -2.356 -8.102 1.00 0.00 H new ATOM 155 N LYS A 14 -0.195 -4.729 -4.978 1.00 0.00 N ATOM 156 CA LYS A 14 1.057 -4.847 -4.240 1.00 0.00 C ATOM 157 C LYS A 14 2.152 -4.004 -4.887 1.00 0.00 C ATOM 158 O LYS A 14 2.029 -3.588 -6.040 1.00 0.00 O ATOM 159 CB LYS A 14 1.498 -6.311 -4.173 1.00 0.00 C ATOM 160 CG LYS A 14 1.358 -7.049 -5.494 1.00 0.00 C ATOM 161 CD LYS A 14 1.397 -8.555 -5.297 1.00 0.00 C ATOM 162 CE LYS A 14 1.784 -9.274 -6.581 1.00 0.00 C ATOM 163 NZ LYS A 14 1.725 -10.754 -6.426 1.00 0.00 N ATOM 0 H LYS A 14 -0.098 -4.818 -5.989 1.00 0.00 H new ATOM 0 HA LYS A 14 0.889 -4.478 -3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.538 -6.354 -3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.908 -6.825 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.419 -6.768 -5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.161 -6.748 -6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.110 -8.802 -4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.420 -8.905 -4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.116 -8.966 -7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.792 -8.979 -6.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.995 -11.208 -7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.381 -11.051 -5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.757 -11.038 -6.172 1.00 0.00 H new ATOM 177 N CYS A 15 3.222 -3.758 -4.140 1.00 0.00 N ATOM 178 CA CYS A 15 4.339 -2.966 -4.640 1.00 0.00 C ATOM 179 C CYS A 15 5.191 -3.780 -5.610 1.00 0.00 C ATOM 180 O CYS A 15 5.238 -5.007 -5.531 1.00 0.00 O ATOM 181 CB CYS A 15 5.202 -2.471 -3.478 1.00 0.00 C ATOM 182 SG CYS A 15 6.538 -1.336 -3.975 1.00 0.00 S ATOM 0 H CYS A 15 3.340 -4.096 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 15 3.933 -2.107 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.562 -1.967 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.640 -3.332 -2.972 1.00 0.00 H new ATOM 0 HG CYS A 15 6.460 -1.107 -5.252 1.00 0.00 H new ATOM 187 N GLU A 16 5.863 -3.086 -6.525 1.00 0.00 N ATOM 188 CA GLU A 16 6.712 -3.745 -7.510 1.00 0.00 C ATOM 189 C GLU A 16 8.155 -3.822 -7.019 1.00 0.00 C ATOM 190 O GLU A 16 8.909 -4.711 -7.414 1.00 0.00 O ATOM 191 CB GLU A 16 6.655 -3.000 -8.845 1.00 0.00 C ATOM 192 CG GLU A 16 7.724 -1.929 -8.991 1.00 0.00 C ATOM 193 CD GLU A 16 7.570 -1.122 -10.265 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.416 -0.873 -10.673 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.602 -0.739 -10.854 1.00 0.00 O ATOM 0 H GLU A 16 5.835 -2.069 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 16 6.340 -4.760 -7.652 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.760 -3.719 -9.657 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.673 -2.539 -8.952 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.681 -1.258 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.708 -2.399 -8.979 1.00 0.00 H new ATOM 202 N GLU A 17 8.532 -2.883 -6.157 1.00 0.00 N ATOM 203 CA GLU A 17 9.885 -2.844 -5.614 1.00 0.00 C ATOM 204 C GLU A 17 10.113 -3.996 -4.639 1.00 0.00 C ATOM 205 O GLU A 17 10.953 -4.866 -4.873 1.00 0.00 O ATOM 206 CB GLU A 17 10.138 -1.509 -4.911 1.00 0.00 C ATOM 207 CG GLU A 17 10.385 -0.355 -5.867 1.00 0.00 C ATOM 208 CD GLU A 17 9.108 0.358 -6.265 1.00 0.00 C ATOM 209 OE1 GLU A 17 8.020 -0.229 -6.083 1.00 0.00 O ATOM 210 OE2 GLU A 17 9.195 1.502 -6.757 1.00 0.00 O ATOM 0 H GLU A 17 7.920 -2.140 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 17 10.585 -2.948 -6.443 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.280 -1.271 -4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.999 -1.613 -4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.065 0.358 -5.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.881 -0.730 -6.762 1.00 0.00 H new ATOM 217 N CYS A 18 9.360 -3.995 -3.544 1.00 0.00 N ATOM 218 CA CYS A 18 9.480 -5.038 -2.532 1.00 0.00 C ATOM 219 C CYS A 18 8.360 -6.065 -2.675 1.00 0.00 C ATOM 220 O CYS A 18 8.613 -7.265 -2.767 1.00 0.00 O ATOM 221 CB CYS A 18 9.448 -4.424 -1.131 1.00 0.00 C ATOM 222 SG CYS A 18 8.083 -3.246 -0.867 1.00 0.00 S ATOM 0 H CYS A 18 8.660 -3.283 -3.335 1.00 0.00 H new ATOM 0 HA CYS A 18 10.434 -5.544 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.369 -5.225 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.394 -3.915 -0.947 1.00 0.00 H new ATOM 0 HG CYS A 18 8.139 -2.782 0.346 1.00 0.00 H new ATOM 227 N GLY A 19 7.121 -5.583 -2.694 1.00 0.00 N ATOM 228 CA GLY A 19 5.982 -6.472 -2.826 1.00 0.00 C ATOM 229 C GLY A 19 5.022 -6.362 -1.658 1.00 0.00 C ATOM 230 O GLY A 19 4.305 -7.312 -1.341 1.00 0.00 O ATOM 0 H GLY A 19 6.886 -4.593 -2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.452 -6.244 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.335 -7.500 -2.907 1.00 0.00 H new ATOM 234 N LYS A 20 5.008 -5.200 -1.013 1.00 0.00 N ATOM 235 CA LYS A 20 4.130 -4.968 0.127 1.00 0.00 C ATOM 236 C LYS A 20 2.687 -5.325 -0.216 1.00 0.00 C ATOM 237 O LYS A 20 2.392 -5.758 -1.329 1.00 0.00 O ATOM 238 CB LYS A 20 4.213 -3.507 0.572 1.00 0.00 C ATOM 239 CG LYS A 20 3.969 -3.308 2.058 1.00 0.00 C ATOM 240 CD LYS A 20 4.691 -2.078 2.582 1.00 0.00 C ATOM 241 CE LYS A 20 3.819 -0.836 2.484 1.00 0.00 C ATOM 242 NZ LYS A 20 4.147 0.158 3.544 1.00 0.00 N ATOM 0 H LYS A 20 5.596 -4.404 -1.261 1.00 0.00 H new ATOM 0 HA LYS A 20 4.460 -5.609 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.198 -3.114 0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.483 -2.923 0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.899 -3.209 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.306 -4.189 2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.981 -2.240 3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.609 -1.925 2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.949 -0.378 1.504 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.770 -1.121 2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.531 0.990 3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.999 -0.271 4.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.141 0.450 3.451 1.00 0.00 H new ATOM 256 N GLY A 21 1.790 -5.138 0.748 1.00 0.00 N ATOM 257 CA GLY A 21 0.389 -5.444 0.528 1.00 0.00 C ATOM 258 C GLY A 21 -0.497 -4.220 0.648 1.00 0.00 C ATOM 259 O GLY A 21 -0.316 -3.399 1.547 1.00 0.00 O ATOM 0 H GLY A 21 2.009 -4.780 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.267 -5.881 -0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.066 -6.195 1.250 1.00 0.00 H new ATOM 263 N PHE A 22 -1.459 -4.096 -0.261 1.00 0.00 N ATOM 264 CA PHE A 22 -2.375 -2.962 -0.255 1.00 0.00 C ATOM 265 C PHE A 22 -3.765 -3.383 -0.723 1.00 0.00 C ATOM 266 O PHE A 22 -3.906 -4.258 -1.577 1.00 0.00 O ATOM 267 CB PHE A 22 -1.840 -1.842 -1.151 1.00 0.00 C ATOM 268 CG PHE A 22 -0.387 -1.537 -0.926 1.00 0.00 C ATOM 269 CD1 PHE A 22 0.010 -0.733 0.131 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.582 -2.053 -1.772 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.347 -0.451 0.341 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.920 -1.774 -1.566 1.00 0.00 C ATOM 273 CZ PHE A 22 2.303 -0.971 -0.510 1.00 0.00 C ATOM 0 H PHE A 22 -1.624 -4.767 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.451 -2.594 0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.987 -2.121 -2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.424 -0.938 -0.977 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.733 -0.322 0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.288 -2.680 -2.601 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.644 0.175 1.169 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.666 -2.184 -2.231 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.348 -0.750 -0.350 1.00 0.00 H new ATOM 283 N TYR A 23 -4.789 -2.754 -0.157 1.00 0.00 N ATOM 284 CA TYR A 23 -6.168 -3.064 -0.513 1.00 0.00 C ATOM 285 C TYR A 23 -6.689 -2.096 -1.570 1.00 0.00 C ATOM 286 O TYR A 23 -7.578 -2.432 -2.354 1.00 0.00 O ATOM 287 CB TYR A 23 -7.061 -3.012 0.728 1.00 0.00 C ATOM 288 CG TYR A 23 -7.175 -4.336 1.449 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.194 -5.310 1.311 1.00 0.00 C ATOM 290 CD2 TYR A 23 -8.263 -4.612 2.267 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.294 -6.522 1.968 1.00 0.00 C ATOM 292 CE2 TYR A 23 -8.370 -5.820 2.929 1.00 0.00 C ATOM 293 CZ TYR A 23 -7.383 -6.772 2.776 1.00 0.00 C ATOM 294 OH TYR A 23 -7.487 -7.977 3.432 1.00 0.00 O ATOM 0 H TYR A 23 -4.690 -2.026 0.551 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.192 -4.072 -0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.667 -2.265 1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.057 -2.681 0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.339 -5.117 0.680 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.038 -3.870 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.523 -7.269 1.849 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.222 -6.018 3.563 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.312 -7.992 3.960 1.00 0.00 H new ATOM 304 N THR A 24 -6.129 -0.891 -1.587 1.00 0.00 N ATOM 305 CA THR A 24 -6.535 0.128 -2.547 1.00 0.00 C ATOM 306 C THR A 24 -5.350 0.606 -3.377 1.00 0.00 C ATOM 307 O THR A 24 -4.244 0.768 -2.862 1.00 0.00 O ATOM 308 CB THR A 24 -7.176 1.339 -1.843 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.268 1.881 -0.877 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.475 0.942 -1.158 1.00 0.00 C ATOM 0 H THR A 24 -5.392 -0.596 -0.946 1.00 0.00 H new ATOM 0 HA THR A 24 -7.272 -0.333 -3.204 1.00 0.00 H new ATOM 0 HB THR A 24 -7.398 2.094 -2.597 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.682 2.651 -0.435 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.909 1.814 -0.668 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.175 0.557 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.273 0.171 -0.415 1.00 0.00 H new ATOM 318 N ASN A 25 -5.587 0.831 -4.665 1.00 0.00 N ATOM 319 CA ASN A 25 -4.538 1.291 -5.567 1.00 0.00 C ATOM 320 C ASN A 25 -3.793 2.482 -4.973 1.00 0.00 C ATOM 321 O ASN A 25 -2.588 2.414 -4.728 1.00 0.00 O ATOM 322 CB ASN A 25 -5.134 1.673 -6.924 1.00 0.00 C ATOM 323 CG ASN A 25 -4.274 2.673 -7.672 1.00 0.00 C ATOM 324 OD1 ASN A 25 -3.115 2.400 -7.985 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.839 3.839 -7.961 1.00 0.00 N ATOM 0 H ASN A 25 -6.497 0.702 -5.108 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.829 0.474 -5.706 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.254 0.775 -7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.129 2.093 -6.776 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.309 4.552 -8.462 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.803 4.022 -7.682 1.00 0.00 H new ATOM 332 N SER A 26 -4.518 3.571 -4.741 1.00 0.00 N ATOM 333 CA SER A 26 -3.926 4.779 -4.178 1.00 0.00 C ATOM 334 C SER A 26 -2.831 4.430 -3.175 1.00 0.00 C ATOM 335 O SER A 26 -1.687 4.861 -3.315 1.00 0.00 O ATOM 336 CB SER A 26 -5.001 5.631 -3.501 1.00 0.00 C ATOM 337 OG SER A 26 -5.922 6.139 -4.450 1.00 0.00 O ATOM 0 H SER A 26 -5.517 3.642 -4.934 1.00 0.00 H new ATOM 0 HA SER A 26 -3.480 5.350 -4.993 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.531 5.032 -2.760 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.532 6.457 -2.967 1.00 0.00 H new ATOM 0 HG SER A 26 -6.600 6.679 -3.992 1.00 0.00 H new ATOM 343 N GLN A 27 -3.191 3.646 -2.164 1.00 0.00 N ATOM 344 CA GLN A 27 -2.240 3.239 -1.136 1.00 0.00 C ATOM 345 C GLN A 27 -1.010 2.588 -1.760 1.00 0.00 C ATOM 346 O GLN A 27 0.117 3.040 -1.552 1.00 0.00 O ATOM 347 CB GLN A 27 -2.901 2.271 -0.154 1.00 0.00 C ATOM 348 CG GLN A 27 -3.698 2.963 0.940 1.00 0.00 C ATOM 349 CD GLN A 27 -2.836 3.384 2.113 1.00 0.00 C ATOM 350 OE1 GLN A 27 -2.736 2.671 3.112 1.00 0.00 O ATOM 351 NE2 GLN A 27 -2.206 4.548 1.998 1.00 0.00 N ATOM 0 H GLN A 27 -4.134 3.280 -2.035 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.922 4.131 -0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.562 1.602 -0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.131 1.651 0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.192 3.841 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.482 2.293 1.292 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.317 5.107 1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.611 4.883 2.756 1.00 0.00 H new ATOM 360 N CYS A 28 -1.233 1.526 -2.526 1.00 0.00 N ATOM 361 CA CYS A 28 -0.143 0.812 -3.180 1.00 0.00 C ATOM 362 C CYS A 28 0.877 1.788 -3.757 1.00 0.00 C ATOM 363 O CYS A 28 2.085 1.593 -3.619 1.00 0.00 O ATOM 364 CB CYS A 28 -0.688 -0.090 -4.288 1.00 0.00 C ATOM 365 SG CYS A 28 0.591 -0.878 -5.295 1.00 0.00 S ATOM 0 H CYS A 28 -2.159 1.140 -2.709 1.00 0.00 H new ATOM 0 HA CYS A 28 0.355 0.195 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.310 -0.864 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.334 0.500 -4.938 1.00 0.00 H new ATOM 0 HG CYS A 28 0.032 -1.622 -6.203 1.00 0.00 H new ATOM 371 N TYR A 29 0.383 2.837 -4.405 1.00 0.00 N ATOM 372 CA TYR A 29 1.252 3.841 -5.008 1.00 0.00 C ATOM 373 C TYR A 29 1.911 4.704 -3.936 1.00 0.00 C ATOM 374 O TYR A 29 3.130 4.874 -3.924 1.00 0.00 O ATOM 375 CB TYR A 29 0.455 4.724 -5.970 1.00 0.00 C ATOM 376 CG TYR A 29 1.320 5.502 -6.936 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.261 6.414 -6.476 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.196 5.323 -8.308 1.00 0.00 C ATOM 379 CE1 TYR A 29 3.053 7.127 -7.356 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.984 6.030 -9.195 1.00 0.00 C ATOM 381 CZ TYR A 29 2.911 6.932 -8.714 1.00 0.00 C ATOM 382 OH TYR A 29 3.699 7.639 -9.593 1.00 0.00 O ATOM 0 H TYR A 29 -0.614 3.014 -4.526 1.00 0.00 H new ATOM 0 HA TYR A 29 2.033 3.323 -5.564 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.235 4.099 -6.536 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.149 5.423 -5.392 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.376 6.569 -5.413 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.471 4.619 -8.688 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.779 7.833 -6.982 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.875 5.878 -10.259 1.00 0.00 H new ATOM 0 HH TYR A 29 3.474 7.384 -10.512 1.00 0.00 H new ATOM 392 N SER A 30 1.096 5.247 -3.037 1.00 0.00 N ATOM 393 CA SER A 30 1.598 6.095 -1.963 1.00 0.00 C ATOM 394 C SER A 30 2.886 5.524 -1.377 1.00 0.00 C ATOM 395 O SER A 30 3.732 6.262 -0.871 1.00 0.00 O ATOM 396 CB SER A 30 0.544 6.239 -0.863 1.00 0.00 C ATOM 397 OG SER A 30 1.005 7.084 0.177 1.00 0.00 O ATOM 0 H SER A 30 0.085 5.114 -3.032 1.00 0.00 H new ATOM 0 HA SER A 30 1.814 7.078 -2.381 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.375 6.646 -1.286 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.301 5.257 -0.457 1.00 0.00 H new ATOM 0 HG SER A 30 0.313 7.161 0.867 1.00 0.00 H new ATOM 403 N HIS A 31 3.029 4.205 -1.451 1.00 0.00 N ATOM 404 CA HIS A 31 4.214 3.533 -0.929 1.00 0.00 C ATOM 405 C HIS A 31 5.286 3.407 -2.007 1.00 0.00 C ATOM 406 O HIS A 31 6.460 3.684 -1.763 1.00 0.00 O ATOM 407 CB HIS A 31 3.847 2.149 -0.393 1.00 0.00 C ATOM 408 CG HIS A 31 4.995 1.188 -0.382 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.776 0.961 0.732 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.492 0.391 -1.357 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.705 0.067 0.441 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.554 -0.295 -0.821 1.00 0.00 N ATOM 0 H HIS A 31 2.339 3.580 -1.867 1.00 0.00 H new ATOM 0 HA HIS A 31 4.614 4.135 -0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.460 2.252 0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.043 1.735 -1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.122 0.310 -2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.459 -0.304 1.119 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.132 -0.974 -1.316 1.00 0.00 H new ATOM 420 N GLN A 32 4.873 2.986 -3.199 1.00 0.00 N ATOM 421 CA GLN A 32 5.799 2.822 -4.313 1.00 0.00 C ATOM 422 C GLN A 32 6.721 4.030 -4.437 1.00 0.00 C ATOM 423 O GLN A 32 7.907 3.889 -4.736 1.00 0.00 O ATOM 424 CB GLN A 32 5.028 2.618 -5.618 1.00 0.00 C ATOM 425 CG GLN A 32 5.765 1.759 -6.633 1.00 0.00 C ATOM 426 CD GLN A 32 5.193 1.885 -8.031 1.00 0.00 C ATOM 427 OE1 GLN A 32 5.313 2.930 -8.671 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.565 0.818 -8.512 1.00 0.00 N ATOM 0 H GLN A 32 3.904 2.753 -3.417 1.00 0.00 H new ATOM 0 HA GLN A 32 6.410 1.941 -4.118 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.067 2.156 -5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.818 3.591 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.817 2.044 -6.648 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.722 0.716 -6.320 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.489 -0.027 -7.946 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.158 0.844 -9.447 1.00 0.00 H new