USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 120:sc= 0.666 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.243 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.12! C(o=-5.5!,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.32! C(o=-5.5!,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0183 K(o=-0.018,f=-1.4) USER MOD Single : A 29 HIS : no HD1:sc= -1.87 K(o=-1.9,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.380 7.273 -5.795 1.00 0.00 N ATOM 125 CA PRO A 12 -4.351 7.440 -6.825 1.00 0.00 C ATOM 126 C PRO A 12 -3.518 6.178 -7.022 1.00 0.00 C ATOM 127 O PRO A 12 -2.950 5.958 -8.091 1.00 0.00 O ATOM 128 CB PRO A 12 -3.481 8.575 -6.277 1.00 0.00 C ATOM 129 CG PRO A 12 -3.674 8.520 -4.801 1.00 0.00 C ATOM 130 CD PRO A 12 -5.089 8.059 -4.584 1.00 0.00 C ATOM 0 HA PRO A 12 -4.784 7.650 -7.803 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.434 8.436 -6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.788 9.540 -6.681 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.965 7.832 -4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.509 9.498 -4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.181 7.455 -3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.774 8.900 -4.476 1.00 0.00 H new ATOM 138 N TYR A 13 -3.450 5.352 -5.984 1.00 0.00 N ATOM 139 CA TYR A 13 -2.685 4.112 -6.042 1.00 0.00 C ATOM 140 C TYR A 13 -3.501 2.942 -5.502 1.00 0.00 C ATOM 141 O TYR A 13 -3.986 2.979 -4.372 1.00 0.00 O ATOM 142 CB TYR A 13 -1.386 4.252 -5.247 1.00 0.00 C ATOM 143 CG TYR A 13 -0.696 5.583 -5.444 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.164 5.789 -6.516 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.903 6.634 -4.559 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.798 7.003 -6.700 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.275 7.851 -4.736 1.00 0.00 C ATOM 148 CZ TYR A 13 0.575 8.031 -5.808 1.00 0.00 C ATOM 149 OH TYR A 13 1.203 9.242 -5.987 1.00 0.00 O ATOM 0 H TYR A 13 -3.916 5.519 -5.092 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.445 3.912 -7.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.602 4.118 -4.187 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.704 3.452 -5.537 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.340 4.987 -7.217 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.567 6.497 -3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.464 7.146 -7.538 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.448 8.658 -4.039 1.00 0.00 H new ATOM 0 HH TYR A 13 0.937 9.857 -5.272 1.00 0.00 H new ATOM 159 N GLU A 14 -3.648 1.904 -6.319 1.00 0.00 N ATOM 160 CA GLU A 14 -4.405 0.722 -5.924 1.00 0.00 C ATOM 161 C GLU A 14 -3.763 -0.546 -6.478 1.00 0.00 C ATOM 162 O GLU A 14 -3.485 -0.644 -7.674 1.00 0.00 O ATOM 163 CB GLU A 14 -5.852 0.830 -6.411 1.00 0.00 C ATOM 164 CG GLU A 14 -6.808 -0.107 -5.692 1.00 0.00 C ATOM 165 CD GLU A 14 -8.240 0.046 -6.165 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.487 -0.124 -7.377 1.00 0.00 O ATOM 167 OE2 GLU A 14 -9.115 0.335 -5.322 1.00 0.00 O ATOM 0 H GLU A 14 -3.253 1.858 -7.258 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.399 0.665 -4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.195 1.856 -6.280 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.884 0.618 -7.480 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.486 -1.137 -5.846 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.761 0.084 -4.620 1.00 0.00 H new ATOM 174 N CYS A 15 -3.530 -1.517 -5.601 1.00 0.00 N ATOM 175 CA CYS A 15 -2.920 -2.779 -6.000 1.00 0.00 C ATOM 176 C CYS A 15 -3.939 -3.681 -6.690 1.00 0.00 C ATOM 177 O CYS A 15 -5.138 -3.597 -6.425 1.00 0.00 O ATOM 178 CB CYS A 15 -2.333 -3.494 -4.781 1.00 0.00 C ATOM 179 SG CYS A 15 -1.577 -5.108 -5.158 1.00 0.00 S ATOM 0 H CYS A 15 -3.755 -1.453 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.118 -2.559 -6.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.581 -2.851 -4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.122 -3.638 -4.043 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.320 -5.086 -4.828 1.00 0.00 H new ATOM 184 N SER A 16 -3.453 -4.545 -7.576 1.00 0.00 N ATOM 185 CA SER A 16 -4.321 -5.460 -8.307 1.00 0.00 C ATOM 186 C SER A 16 -4.217 -6.874 -7.743 1.00 0.00 C ATOM 187 O SER A 16 -5.188 -7.631 -7.753 1.00 0.00 O ATOM 188 CB SER A 16 -3.957 -5.464 -9.793 1.00 0.00 C ATOM 189 OG SER A 16 -4.664 -4.455 -10.494 1.00 0.00 O ATOM 0 H SER A 16 -2.463 -4.630 -7.805 1.00 0.00 H new ATOM 0 HA SER A 16 -5.349 -5.116 -8.193 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.884 -5.308 -9.908 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.185 -6.439 -10.224 1.00 0.00 H new ATOM 0 HG SER A 16 -4.413 -4.477 -11.441 1.00 0.00 H new ATOM 195 N ILE A 17 -3.033 -7.223 -7.252 1.00 0.00 N ATOM 196 CA ILE A 17 -2.802 -8.544 -6.682 1.00 0.00 C ATOM 197 C ILE A 17 -3.755 -8.818 -5.524 1.00 0.00 C ATOM 198 O ILE A 17 -4.528 -9.776 -5.554 1.00 0.00 O ATOM 199 CB ILE A 17 -1.351 -8.698 -6.186 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.372 -8.535 -7.350 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.162 -10.049 -5.513 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.036 -8.198 -6.912 1.00 0.00 C ATOM 0 H ILE A 17 -2.219 -6.609 -7.238 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.984 -9.267 -7.478 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.148 -7.917 -5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.353 -9.458 -7.930 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.736 -7.750 -8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.132 -10.143 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.838 -10.129 -4.662 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.380 -10.844 -6.226 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.676 -8.097 -7.789 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.030 -7.260 -6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.419 -8.994 -6.273 1.00 0.00 H new ATOM 214 N CYS A 18 -3.695 -7.970 -4.502 1.00 0.00 N ATOM 215 CA CYS A 18 -4.553 -8.118 -3.333 1.00 0.00 C ATOM 216 C CYS A 18 -5.785 -7.225 -3.446 1.00 0.00 C ATOM 217 O CYS A 18 -6.906 -7.658 -3.180 1.00 0.00 O ATOM 218 CB CYS A 18 -3.778 -7.778 -2.059 1.00 0.00 C ATOM 219 SG CYS A 18 -3.119 -6.080 -2.021 1.00 0.00 S ATOM 0 H CYS A 18 -3.060 -7.173 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.882 -9.156 -3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.432 -7.922 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.951 -8.480 -1.951 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.563 -5.805 -3.163 1.00 0.00 H new ATOM 224 N GLY A 19 -5.569 -5.975 -3.844 1.00 0.00 N ATOM 225 CA GLY A 19 -6.670 -5.040 -3.985 1.00 0.00 C ATOM 226 C GLY A 19 -6.628 -3.934 -2.950 1.00 0.00 C ATOM 227 O GLY A 19 -7.665 -3.391 -2.567 1.00 0.00 O ATOM 0 H GLY A 19 -4.651 -5.593 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.644 -4.601 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.613 -5.579 -3.898 1.00 0.00 H new ATOM 231 N LYS A 20 -5.426 -3.598 -2.494 1.00 0.00 N ATOM 232 CA LYS A 20 -5.252 -2.549 -1.496 1.00 0.00 C ATOM 233 C LYS A 20 -5.154 -1.179 -2.158 1.00 0.00 C ATOM 234 O LYS A 20 -5.106 -1.073 -3.383 1.00 0.00 O ATOM 235 CB LYS A 20 -3.996 -2.815 -0.661 1.00 0.00 C ATOM 236 CG LYS A 20 -4.240 -3.724 0.531 1.00 0.00 C ATOM 237 CD LYS A 20 -3.096 -3.653 1.529 1.00 0.00 C ATOM 238 CE LYS A 20 -3.085 -4.864 2.450 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.869 -4.896 3.309 1.00 0.00 N ATOM 0 H LYS A 20 -4.558 -4.037 -2.800 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.124 -2.555 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.234 -3.263 -1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.597 -1.864 -0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.171 -3.440 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.361 -4.751 0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.148 -3.592 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.186 -2.743 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.974 -4.849 3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.132 -5.775 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.899 -5.736 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.021 -4.936 2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.837 -4.039 3.897 1.00 0.00 H new ATOM 253 N SER A 21 -5.123 -0.132 -1.340 1.00 0.00 N ATOM 254 CA SER A 21 -5.034 1.233 -1.847 1.00 0.00 C ATOM 255 C SER A 21 -4.086 2.069 -0.991 1.00 0.00 C ATOM 256 O SER A 21 -4.108 1.990 0.237 1.00 0.00 O ATOM 257 CB SER A 21 -6.419 1.880 -1.876 1.00 0.00 C ATOM 258 OG SER A 21 -6.856 2.208 -0.568 1.00 0.00 O ATOM 0 H SER A 21 -5.158 -0.202 -0.323 1.00 0.00 H new ATOM 0 HA SER A 21 -4.639 1.193 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.391 2.780 -2.490 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.132 1.199 -2.341 1.00 0.00 H new ATOM 0 HG SER A 21 -7.743 2.622 -0.614 1.00 0.00 H new ATOM 264 N PHE A 22 -3.256 2.870 -1.650 1.00 0.00 N ATOM 265 CA PHE A 22 -2.299 3.721 -0.952 1.00 0.00 C ATOM 266 C PHE A 22 -2.365 5.154 -1.472 1.00 0.00 C ATOM 267 O PHE A 22 -3.057 5.441 -2.449 1.00 0.00 O ATOM 268 CB PHE A 22 -0.881 3.171 -1.116 1.00 0.00 C ATOM 269 CG PHE A 22 -0.769 1.703 -0.819 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.183 0.762 -1.747 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.249 1.265 0.388 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.081 -0.590 -1.477 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.144 -0.086 0.663 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.562 -1.014 -0.270 1.00 0.00 C ATOM 0 H PHE A 22 -3.226 2.948 -2.667 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.559 3.725 0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.545 3.354 -2.137 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.209 3.719 -0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.590 1.088 -2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.078 1.987 1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.407 -1.314 -2.209 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.265 -0.415 1.607 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.483 -2.070 -0.056 1.00 0.00 H new ATOM 284 N THR A 23 -1.640 6.051 -0.811 1.00 0.00 N ATOM 285 CA THR A 23 -1.616 7.454 -1.204 1.00 0.00 C ATOM 286 C THR A 23 -0.189 7.934 -1.445 1.00 0.00 C ATOM 287 O THR A 23 0.034 9.078 -1.839 1.00 0.00 O ATOM 288 CB THR A 23 -2.273 8.348 -0.136 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.519 8.292 1.080 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.706 7.910 0.129 1.00 0.00 C ATOM 0 H THR A 23 -1.061 5.830 -0.001 1.00 0.00 H new ATOM 0 HA THR A 23 -2.184 7.532 -2.131 1.00 0.00 H new ATOM 0 HB THR A 23 -2.286 9.372 -0.508 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.942 8.864 1.754 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.150 8.556 0.887 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.284 7.981 -0.792 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.712 6.879 0.483 1.00 0.00 H new ATOM 298 N LYS A 24 0.775 7.051 -1.206 1.00 0.00 N ATOM 299 CA LYS A 24 2.181 7.383 -1.398 1.00 0.00 C ATOM 300 C LYS A 24 2.867 6.353 -2.290 1.00 0.00 C ATOM 301 O LYS A 24 2.966 5.178 -1.936 1.00 0.00 O ATOM 302 CB LYS A 24 2.897 7.461 -0.048 1.00 0.00 C ATOM 303 CG LYS A 24 2.295 8.481 0.903 1.00 0.00 C ATOM 304 CD LYS A 24 2.838 9.876 0.640 1.00 0.00 C ATOM 305 CE LYS A 24 2.132 10.919 1.493 1.00 0.00 C ATOM 306 NZ LYS A 24 2.863 12.216 1.502 1.00 0.00 N ATOM 0 H LYS A 24 0.608 6.100 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 24 2.235 8.355 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.873 6.479 0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.945 7.708 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.210 8.485 0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.512 8.193 1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.908 9.897 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.715 10.123 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.122 11.074 1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.036 10.549 2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.350 12.900 2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.819 12.073 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.932 12.582 0.531 1.00 0.00 H new ATOM 320 N LYS A 25 3.340 6.801 -3.448 1.00 0.00 N ATOM 321 CA LYS A 25 4.018 5.919 -4.390 1.00 0.00 C ATOM 322 C LYS A 25 4.907 4.920 -3.657 1.00 0.00 C ATOM 323 O LYS A 25 4.884 3.724 -3.949 1.00 0.00 O ATOM 324 CB LYS A 25 4.858 6.739 -5.373 1.00 0.00 C ATOM 325 CG LYS A 25 4.064 7.802 -6.112 1.00 0.00 C ATOM 326 CD LYS A 25 4.832 8.340 -7.308 1.00 0.00 C ATOM 327 CE LYS A 25 3.892 8.801 -8.412 1.00 0.00 C ATOM 328 NZ LYS A 25 4.623 9.091 -9.677 1.00 0.00 N ATOM 0 H LYS A 25 3.266 7.770 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 25 3.259 5.366 -4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.673 7.218 -4.830 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.312 6.065 -6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.115 7.382 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.828 8.620 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.461 9.172 -6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.496 7.566 -7.693 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.141 8.032 -8.594 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.360 9.695 -8.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.948 9.402 -10.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.322 9.842 -9.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.110 8.231 -10.002 1.00 0.00 H new ATOM 342 N SER A 26 5.687 5.417 -2.703 1.00 0.00 N ATOM 343 CA SER A 26 6.585 4.567 -1.929 1.00 0.00 C ATOM 344 C SER A 26 5.819 3.419 -1.278 1.00 0.00 C ATOM 345 O SER A 26 6.183 2.253 -1.428 1.00 0.00 O ATOM 346 CB SER A 26 7.302 5.389 -0.857 1.00 0.00 C ATOM 347 OG SER A 26 8.493 4.747 -0.434 1.00 0.00 O ATOM 0 H SER A 26 5.716 6.404 -2.447 1.00 0.00 H new ATOM 0 HA SER A 26 7.325 4.147 -2.610 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.538 6.378 -1.250 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.641 5.535 -0.003 1.00 0.00 H new ATOM 0 HG SER A 26 8.934 5.293 0.250 1.00 0.00 H new ATOM 353 N GLN A 27 4.757 3.760 -0.555 1.00 0.00 N ATOM 354 CA GLN A 27 3.940 2.758 0.120 1.00 0.00 C ATOM 355 C GLN A 27 3.573 1.624 -0.831 1.00 0.00 C ATOM 356 O GLN A 27 3.743 0.448 -0.507 1.00 0.00 O ATOM 357 CB GLN A 27 2.670 3.399 0.682 1.00 0.00 C ATOM 358 CG GLN A 27 2.919 4.279 1.897 1.00 0.00 C ATOM 359 CD GLN A 27 3.126 3.477 3.166 1.00 0.00 C ATOM 360 OE1 GLN A 27 2.994 2.253 3.169 1.00 0.00 O ATOM 361 NE2 GLN A 27 3.451 4.165 4.255 1.00 0.00 N ATOM 0 H GLN A 27 4.442 4.721 -0.422 1.00 0.00 H new ATOM 0 HA GLN A 27 4.524 2.344 0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.199 3.996 -0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.965 2.613 0.952 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.796 4.900 1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.073 4.953 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.550 5.179 4.207 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.602 3.679 5.139 1.00 0.00 H new ATOM 370 N LEU A 28 3.068 1.984 -2.006 1.00 0.00 N ATOM 371 CA LEU A 28 2.676 0.996 -3.005 1.00 0.00 C ATOM 372 C LEU A 28 3.885 0.201 -3.488 1.00 0.00 C ATOM 373 O LEU A 28 3.874 -1.030 -3.481 1.00 0.00 O ATOM 374 CB LEU A 28 1.996 1.684 -4.191 1.00 0.00 C ATOM 375 CG LEU A 28 1.626 0.781 -5.368 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.436 -0.098 -5.014 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.326 1.614 -6.606 1.00 0.00 C ATOM 0 H LEU A 28 2.920 2.952 -2.290 1.00 0.00 H new ATOM 0 HA LEU A 28 1.972 0.305 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.089 2.170 -3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.656 2.471 -4.556 1.00 0.00 H new ATOM 0 HG LEU A 28 2.476 0.135 -5.586 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.187 -0.734 -5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.687 -0.721 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.420 0.530 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.065 0.955 -7.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.492 2.285 -6.400 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.206 2.200 -6.873 1.00 0.00 H new ATOM 389 N HIS A 29 4.926 0.913 -3.906 1.00 0.00 N ATOM 390 CA HIS A 29 6.145 0.274 -4.391 1.00 0.00 C ATOM 391 C HIS A 29 6.632 -0.784 -3.405 1.00 0.00 C ATOM 392 O HIS A 29 6.867 -1.933 -3.777 1.00 0.00 O ATOM 393 CB HIS A 29 7.238 1.318 -4.618 1.00 0.00 C ATOM 394 CG HIS A 29 6.859 2.376 -5.608 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.523 3.580 -5.715 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.879 2.405 -6.541 1.00 0.00 C ATOM 397 CE1 HIS A 29 6.967 4.304 -6.669 1.00 0.00 C ATOM 398 NE2 HIS A 29 5.967 3.614 -7.187 1.00 0.00 N ATOM 0 H HIS A 29 4.951 1.933 -3.919 1.00 0.00 H new ATOM 0 HA HIS A 29 5.918 -0.214 -5.339 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.480 1.792 -3.667 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.142 0.816 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.161 1.623 -6.740 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.277 5.293 -6.974 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.359 3.928 -7.944 1.00 0.00 H new ATOM 406 N VAL A 30 6.782 -0.387 -2.145 1.00 0.00 N ATOM 407 CA VAL A 30 7.241 -1.300 -1.105 1.00 0.00 C ATOM 408 C VAL A 30 6.207 -2.387 -0.833 1.00 0.00 C ATOM 409 O VAL A 30 6.555 -3.545 -0.599 1.00 0.00 O ATOM 410 CB VAL A 30 7.540 -0.551 0.208 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.982 -1.525 1.289 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.595 0.520 -0.019 1.00 0.00 C ATOM 0 H VAL A 30 6.592 0.561 -1.820 1.00 0.00 H new ATOM 0 HA VAL A 30 8.160 -1.759 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 30 6.625 -0.063 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.189 -0.978 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.190 -2.252 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.884 -2.044 0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.794 1.039 0.919 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.513 0.056 -0.379 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.235 1.234 -0.760 1.00 0.00 H new ATOM 422 N HIS A 31 4.934 -2.007 -0.866 1.00 0.00 N ATOM 423 CA HIS A 31 3.848 -2.950 -0.624 1.00 0.00 C ATOM 424 C HIS A 31 3.914 -4.118 -1.605 1.00 0.00 C ATOM 425 O HIS A 31 3.942 -5.279 -1.199 1.00 0.00 O ATOM 426 CB HIS A 31 2.496 -2.246 -0.742 1.00 0.00 C ATOM 427 CG HIS A 31 1.376 -3.161 -1.130 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.776 -4.033 -0.246 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.745 -3.335 -2.315 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.174 -4.705 -0.870 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.214 -4.300 -2.127 1.00 0.00 N ATOM 0 H HIS A 31 4.629 -1.053 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 31 3.958 -3.341 0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.256 -1.776 0.212 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.574 -1.448 -1.480 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.956 -2.812 -3.236 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.810 -5.458 -0.428 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.853 -4.648 -2.842 1.00 0.00 H new ATOM 439 N GLN A 32 3.939 -3.800 -2.895 1.00 0.00 N ATOM 440 CA GLN A 32 4.000 -4.823 -3.932 1.00 0.00 C ATOM 441 C GLN A 32 4.941 -5.953 -3.527 1.00 0.00 C ATOM 442 O GLN A 32 4.663 -7.125 -3.781 1.00 0.00 O ATOM 443 CB GLN A 32 4.459 -4.210 -5.256 1.00 0.00 C ATOM 444 CG GLN A 32 3.472 -3.213 -5.840 1.00 0.00 C ATOM 445 CD GLN A 32 3.667 -3.001 -7.329 1.00 0.00 C ATOM 446 OE1 GLN A 32 3.097 -3.720 -8.150 1.00 0.00 O ATOM 447 NE2 GLN A 32 4.477 -2.011 -7.684 1.00 0.00 N ATOM 0 H GLN A 32 3.918 -2.843 -3.247 1.00 0.00 H new ATOM 0 HA GLN A 32 2.999 -5.236 -4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.417 -3.713 -5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.626 -5.009 -5.978 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.456 -3.564 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.578 -2.259 -5.324 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.928 -1.440 -6.969 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.648 -1.821 -8.671 1.00 0.00 H new ATOM 456 N GLN A 33 6.054 -5.592 -2.898 1.00 0.00 N ATOM 457 CA GLN A 33 7.037 -6.576 -2.459 1.00 0.00 C ATOM 458 C GLN A 33 6.360 -7.735 -1.734 1.00 0.00 C ATOM 459 O GLN A 33 6.672 -8.901 -1.980 1.00 0.00 O ATOM 460 CB GLN A 33 8.072 -5.922 -1.544 1.00 0.00 C ATOM 461 CG GLN A 33 8.824 -4.774 -2.199 1.00 0.00 C ATOM 462 CD GLN A 33 10.228 -4.609 -1.653 1.00 0.00 C ATOM 463 OE1 GLN A 33 11.071 -5.494 -1.799 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.488 -3.471 -1.019 1.00 0.00 N ATOM 0 H GLN A 33 6.298 -4.626 -2.681 1.00 0.00 H new ATOM 0 HA GLN A 33 7.541 -6.968 -3.343 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.572 -5.554 -0.648 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.788 -6.677 -1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.874 -4.944 -3.274 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.269 -3.848 -2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.759 -2.764 -0.921 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.416 -3.304 -0.631 1.00 0.00 H new ATOM 473 N ILE A 34 5.433 -7.407 -0.840 1.00 0.00 N ATOM 474 CA ILE A 34 4.713 -8.420 -0.080 1.00 0.00 C ATOM 475 C ILE A 34 4.301 -9.587 -0.972 1.00 0.00 C ATOM 476 O ILE A 34 4.222 -10.730 -0.521 1.00 0.00 O ATOM 477 CB ILE A 34 3.456 -7.834 0.590 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.895 -8.817 1.619 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.405 -7.497 -0.457 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.887 -8.196 2.561 1.00 0.00 C ATOM 0 H ILE A 34 5.163 -6.447 -0.625 1.00 0.00 H new ATOM 0 HA ILE A 34 5.394 -8.778 0.692 1.00 0.00 H new ATOM 0 HB ILE A 34 3.733 -6.915 1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.426 -9.650 1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.718 -9.230 2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.523 -7.084 0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.809 -6.764 -1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.129 -8.401 -0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.532 -8.951 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.357 -7.381 3.112 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.045 -7.808 1.988 1.00 0.00 H new ATOM 492 N HIS A 35 4.042 -9.292 -2.242 1.00 0.00 N ATOM 493 CA HIS A 35 3.641 -10.317 -3.199 1.00 0.00 C ATOM 494 C HIS A 35 4.844 -10.820 -3.991 1.00 0.00 C ATOM 495 O HIS A 35 4.751 -11.066 -5.195 1.00 0.00 O ATOM 496 CB HIS A 35 2.581 -9.767 -4.154 1.00 0.00 C ATOM 497 CG HIS A 35 1.590 -8.861 -3.490 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.712 -9.290 -2.518 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.343 -7.541 -3.663 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.034 -8.274 -2.123 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.329 -7.201 -2.802 1.00 0.00 N ATOM 0 H HIS A 35 4.103 -8.352 -2.632 1.00 0.00 H new ATOM 0 HA HIS A 35 3.218 -11.153 -2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.076 -9.223 -4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.049 -10.601 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.849 -6.879 -4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.809 -8.314 -1.372 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.078 -6.271 -2.703 1.00 0.00 H new