USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 176 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 52:sc= 0.146 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -3.48! USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.125 K(o=-5.9,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.7 K(o=-5.9,f=-8.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 146:sc= -0.301 (180deg=-1.41) USER MOD Single : A 21 SER OG : rot 42:sc= 0.119 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.219 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -38:sc= 0.283 USER MOD Single : A 30 GLN : amide:sc=-0.00764 X(o=-0.0076,f=-0.012) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -49:sc= 0.0407 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.064 -4.179 -10.387 1.00 0.00 N ATOM 140 CA TYR A 13 -6.578 -3.196 -9.425 1.00 0.00 C ATOM 141 C TYR A 13 -5.368 -3.731 -8.665 1.00 0.00 C ATOM 142 O TYR A 13 -5.361 -3.765 -7.435 1.00 0.00 O ATOM 143 CB TYR A 13 -7.688 -2.822 -8.442 1.00 0.00 C ATOM 144 CG TYR A 13 -8.712 -1.870 -9.018 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.836 -2.346 -9.680 1.00 0.00 C ATOM 146 CD2 TYR A 13 -8.554 -0.495 -8.900 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.774 -1.481 -10.209 1.00 0.00 C ATOM 148 CE2 TYR A 13 -9.488 0.378 -9.425 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.596 -0.119 -10.078 1.00 0.00 C ATOM 150 OH TYR A 13 -11.527 0.747 -10.603 1.00 0.00 O ATOM 0 HA TYR A 13 -6.274 -2.305 -9.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.193 -3.731 -8.114 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.241 -2.369 -7.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.979 -3.411 -9.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.687 -0.102 -8.390 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.642 -1.868 -10.722 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.351 1.444 -9.324 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.253 1.670 -10.423 1.00 0.00 H new ATOM 160 N GLN A 14 -4.347 -4.145 -9.408 1.00 0.00 N ATOM 161 CA GLN A 14 -3.131 -4.678 -8.804 1.00 0.00 C ATOM 162 C GLN A 14 -1.973 -3.697 -8.956 1.00 0.00 C ATOM 163 O GLN A 14 -1.560 -3.375 -10.070 1.00 0.00 O ATOM 164 CB GLN A 14 -2.765 -6.020 -9.442 1.00 0.00 C ATOM 165 CG GLN A 14 -1.645 -6.751 -8.720 1.00 0.00 C ATOM 166 CD GLN A 14 -0.932 -7.750 -9.610 1.00 0.00 C ATOM 167 OE1 GLN A 14 -0.974 -7.647 -10.837 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.273 -8.725 -8.996 1.00 0.00 N ATOM 0 H GLN A 14 -4.337 -4.122 -10.428 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.319 -4.828 -7.741 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.650 -6.657 -9.462 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.470 -5.852 -10.478 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.924 -6.024 -8.346 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.054 -7.270 -7.853 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.265 -8.772 -7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.225 -9.427 -9.543 1.00 0.00 H new ATOM 177 N CYS A 15 -1.453 -3.225 -7.828 1.00 0.00 N ATOM 178 CA CYS A 15 -0.343 -2.280 -7.834 1.00 0.00 C ATOM 179 C CYS A 15 0.816 -2.808 -8.675 1.00 0.00 C ATOM 180 O CYS A 15 1.478 -3.776 -8.300 1.00 0.00 O ATOM 181 CB CYS A 15 0.132 -2.008 -6.405 1.00 0.00 C ATOM 182 SG CYS A 15 1.173 -0.524 -6.237 1.00 0.00 S ATOM 0 H CYS A 15 -1.783 -3.482 -6.898 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.695 -1.348 -8.276 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.739 -1.903 -5.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.691 -2.873 -6.049 1.00 0.00 H new ATOM 0 HG CYS A 15 0.569 0.493 -6.776 1.00 0.00 H new ATOM 187 N SER A 16 1.056 -2.164 -9.813 1.00 0.00 N ATOM 188 CA SER A 16 2.133 -2.570 -10.709 1.00 0.00 C ATOM 189 C SER A 16 3.465 -1.976 -10.261 1.00 0.00 C ATOM 190 O SER A 16 4.293 -1.592 -11.086 1.00 0.00 O ATOM 191 CB SER A 16 1.824 -2.135 -12.142 1.00 0.00 C ATOM 192 OG SER A 16 1.685 -0.728 -12.229 1.00 0.00 O ATOM 0 H SER A 16 0.519 -1.359 -10.136 1.00 0.00 H new ATOM 0 HA SER A 16 2.210 -3.657 -10.676 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.622 -2.466 -12.806 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.907 -2.616 -12.482 1.00 0.00 H new ATOM 0 HG SER A 16 1.489 -0.475 -13.155 1.00 0.00 H new ATOM 198 N GLU A 17 3.663 -1.905 -8.948 1.00 0.00 N ATOM 199 CA GLU A 17 4.894 -1.357 -8.391 1.00 0.00 C ATOM 200 C GLU A 17 5.554 -2.355 -7.443 1.00 0.00 C ATOM 201 O GLU A 17 6.762 -2.583 -7.506 1.00 0.00 O ATOM 202 CB GLU A 17 4.607 -0.049 -7.652 1.00 0.00 C ATOM 203 CG GLU A 17 4.465 1.152 -8.573 1.00 0.00 C ATOM 204 CD GLU A 17 5.687 1.368 -9.443 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.813 1.332 -8.905 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.517 1.573 -10.663 1.00 0.00 O ATOM 0 H GLU A 17 2.988 -2.220 -8.251 1.00 0.00 H new ATOM 0 HA GLU A 17 5.579 -1.158 -9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.691 -0.162 -7.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.412 0.141 -6.942 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.590 1.016 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.288 2.045 -7.974 1.00 0.00 H new ATOM 213 N CYS A 18 4.751 -2.947 -6.565 1.00 0.00 N ATOM 214 CA CYS A 18 5.255 -3.920 -5.603 1.00 0.00 C ATOM 215 C CYS A 18 4.716 -5.315 -5.907 1.00 0.00 C ATOM 216 O CYS A 18 5.481 -6.266 -6.066 1.00 0.00 O ATOM 217 CB CYS A 18 4.866 -3.510 -4.181 1.00 0.00 C ATOM 218 SG CYS A 18 3.142 -2.942 -4.016 1.00 0.00 S ATOM 0 H CYS A 18 3.749 -2.770 -6.500 1.00 0.00 H new ATOM 0 HA CYS A 18 6.342 -3.944 -5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.023 -4.358 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.533 -2.714 -3.848 1.00 0.00 H new ATOM 0 HG CYS A 18 2.907 -2.009 -4.891 1.00 0.00 H new ATOM 223 N GLY A 19 3.394 -5.429 -5.987 1.00 0.00 N ATOM 224 CA GLY A 19 2.776 -6.710 -6.272 1.00 0.00 C ATOM 225 C GLY A 19 1.652 -7.039 -5.310 1.00 0.00 C ATOM 226 O GLY A 19 1.684 -8.067 -4.633 1.00 0.00 O ATOM 0 H GLY A 19 2.740 -4.657 -5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.388 -6.704 -7.291 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.532 -7.493 -6.224 1.00 0.00 H new ATOM 230 N LYS A 20 0.655 -6.163 -5.246 1.00 0.00 N ATOM 231 CA LYS A 20 -0.485 -6.363 -4.359 1.00 0.00 C ATOM 232 C LYS A 20 -1.756 -5.776 -4.965 1.00 0.00 C ATOM 233 O LYS A 20 -1.711 -4.764 -5.665 1.00 0.00 O ATOM 234 CB LYS A 20 -0.215 -5.724 -2.995 1.00 0.00 C ATOM 235 CG LYS A 20 0.230 -4.274 -3.080 1.00 0.00 C ATOM 236 CD LYS A 20 1.109 -3.891 -1.902 1.00 0.00 C ATOM 237 CE LYS A 20 0.352 -3.988 -0.586 1.00 0.00 C ATOM 238 NZ LYS A 20 0.415 -5.360 -0.010 1.00 0.00 N ATOM 0 H LYS A 20 0.613 -5.307 -5.799 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.628 -7.436 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.120 -5.783 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.552 -6.301 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.776 -4.114 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.645 -3.625 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.981 -4.544 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.477 -2.874 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.769 -3.276 0.126 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.689 -3.708 -0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.436 -5.300 1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.422 -5.901 -0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.275 -5.839 -0.347 1.00 0.00 H new ATOM 252 N SER A 21 -2.888 -6.415 -4.689 1.00 0.00 N ATOM 253 CA SER A 21 -4.171 -5.957 -5.209 1.00 0.00 C ATOM 254 C SER A 21 -5.067 -5.456 -4.080 1.00 0.00 C ATOM 255 O SER A 21 -4.940 -5.887 -2.934 1.00 0.00 O ATOM 256 CB SER A 21 -4.870 -7.086 -5.969 1.00 0.00 C ATOM 257 OG SER A 21 -6.141 -6.672 -6.440 1.00 0.00 O ATOM 0 H SER A 21 -2.943 -7.252 -4.108 1.00 0.00 H new ATOM 0 HA SER A 21 -3.983 -5.130 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.252 -7.400 -6.810 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.985 -7.952 -5.317 1.00 0.00 H new ATOM 0 HG SER A 21 -6.078 -5.760 -6.793 1.00 0.00 H new ATOM 263 N PHE A 22 -5.974 -4.544 -4.413 1.00 0.00 N ATOM 264 CA PHE A 22 -6.892 -3.983 -3.428 1.00 0.00 C ATOM 265 C PHE A 22 -8.320 -3.965 -3.965 1.00 0.00 C ATOM 266 O PHE A 22 -8.557 -4.243 -5.140 1.00 0.00 O ATOM 267 CB PHE A 22 -6.460 -2.566 -3.046 1.00 0.00 C ATOM 268 CG PHE A 22 -4.999 -2.453 -2.718 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.443 -3.210 -1.699 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.180 -1.589 -3.428 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.099 -3.107 -1.394 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.835 -1.482 -3.128 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.294 -2.243 -2.110 1.00 0.00 C ATOM 0 H PHE A 22 -6.093 -4.177 -5.357 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.864 -4.615 -2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.693 -1.890 -3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.044 -2.236 -2.187 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.067 -3.888 -1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.598 -0.992 -4.225 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.679 -3.702 -0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.208 -0.804 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.243 -2.162 -1.874 1.00 0.00 H new ATOM 283 N SER A 23 -9.269 -3.635 -3.094 1.00 0.00 N ATOM 284 CA SER A 23 -10.674 -3.584 -3.477 1.00 0.00 C ATOM 285 C SER A 23 -11.147 -2.141 -3.619 1.00 0.00 C ATOM 286 O SER A 23 -11.856 -1.620 -2.759 1.00 0.00 O ATOM 287 CB SER A 23 -11.534 -4.315 -2.444 1.00 0.00 C ATOM 288 OG SER A 23 -11.465 -5.719 -2.624 1.00 0.00 O ATOM 0 H SER A 23 -9.089 -3.399 -2.118 1.00 0.00 H new ATOM 0 HA SER A 23 -10.779 -4.079 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.199 -4.057 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.569 -3.985 -2.529 1.00 0.00 H new ATOM 0 HG SER A 23 -12.022 -6.163 -1.951 1.00 0.00 H new ATOM 294 N GLY A 24 -10.748 -1.499 -4.713 1.00 0.00 N ATOM 295 CA GLY A 24 -11.139 -0.121 -4.949 1.00 0.00 C ATOM 296 C GLY A 24 -10.006 0.715 -5.512 1.00 0.00 C ATOM 297 O GLY A 24 -8.836 0.353 -5.386 1.00 0.00 O ATOM 0 H GLY A 24 -10.161 -1.908 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.981 -0.099 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.483 0.321 -4.014 1.00 0.00 H new ATOM 301 N SER A 25 -10.354 1.835 -6.137 1.00 0.00 N ATOM 302 CA SER A 25 -9.358 2.722 -6.727 1.00 0.00 C ATOM 303 C SER A 25 -8.691 3.579 -5.655 1.00 0.00 C ATOM 304 O SER A 25 -7.465 3.605 -5.539 1.00 0.00 O ATOM 305 CB SER A 25 -10.005 3.619 -7.783 1.00 0.00 C ATOM 306 OG SER A 25 -10.995 4.453 -7.207 1.00 0.00 O ATOM 0 H SER A 25 -11.318 2.150 -6.248 1.00 0.00 H new ATOM 0 HA SER A 25 -8.595 2.106 -7.202 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.241 4.233 -8.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.453 3.003 -8.563 1.00 0.00 H new ATOM 0 HG SER A 25 -11.392 5.018 -7.903 1.00 0.00 H new ATOM 312 N TYR A 26 -9.506 4.277 -4.873 1.00 0.00 N ATOM 313 CA TYR A 26 -8.997 5.138 -3.812 1.00 0.00 C ATOM 314 C TYR A 26 -7.893 4.436 -3.025 1.00 0.00 C ATOM 315 O TYR A 26 -6.834 5.011 -2.773 1.00 0.00 O ATOM 316 CB TYR A 26 -10.130 5.546 -2.869 1.00 0.00 C ATOM 317 CG TYR A 26 -9.724 6.584 -1.848 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.371 7.870 -2.238 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.692 6.279 -0.493 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.998 8.822 -1.309 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.322 7.225 0.444 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.976 8.495 0.031 1.00 0.00 C ATOM 323 OH TYR A 26 -8.606 9.439 0.961 1.00 0.00 O ATOM 0 H TYR A 26 -10.523 4.264 -4.954 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.578 6.032 -4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.960 5.934 -3.459 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.495 4.660 -2.349 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.389 8.130 -3.286 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.961 5.285 -0.166 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.725 9.816 -1.630 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.304 6.972 1.494 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.645 9.047 1.858 1.00 0.00 H new ATOM 333 N ARG A 27 -8.151 3.191 -2.639 1.00 0.00 N ATOM 334 CA ARG A 27 -7.181 2.410 -1.881 1.00 0.00 C ATOM 335 C ARG A 27 -5.859 2.303 -2.635 1.00 0.00 C ATOM 336 O ARG A 27 -4.793 2.585 -2.086 1.00 0.00 O ATOM 337 CB ARG A 27 -7.732 1.012 -1.595 1.00 0.00 C ATOM 338 CG ARG A 27 -6.939 0.248 -0.546 1.00 0.00 C ATOM 339 CD ARG A 27 -7.135 0.841 0.840 1.00 0.00 C ATOM 340 NE ARG A 27 -8.502 0.668 1.322 1.00 0.00 N ATOM 341 CZ ARG A 27 -8.944 1.162 2.473 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.130 1.857 3.256 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.203 0.963 2.843 1.00 0.00 N ATOM 0 H ARG A 27 -9.023 2.702 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.999 2.922 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.767 1.099 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.741 0.438 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.249 -0.797 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.880 0.266 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.443 0.369 1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.890 1.903 0.818 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.154 0.139 0.743 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.162 2.013 2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.472 2.235 4.139 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.833 0.430 2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.541 1.343 3.727 1.00 0.00 H new ATOM 357 N LEU A 28 -5.936 1.895 -3.897 1.00 0.00 N ATOM 358 CA LEU A 28 -4.745 1.750 -4.728 1.00 0.00 C ATOM 359 C LEU A 28 -3.947 3.049 -4.766 1.00 0.00 C ATOM 360 O LEU A 28 -2.791 3.094 -4.342 1.00 0.00 O ATOM 361 CB LEU A 28 -5.138 1.337 -6.148 1.00 0.00 C ATOM 362 CG LEU A 28 -3.992 0.895 -7.059 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.611 -0.549 -6.775 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.376 1.070 -8.521 1.00 0.00 C ATOM 0 H LEU A 28 -6.810 1.659 -4.367 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.118 0.973 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.858 0.522 -6.082 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.649 2.176 -6.621 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.126 1.524 -6.854 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.794 -0.846 -7.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.294 -0.644 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.472 -1.194 -6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.549 0.751 -9.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.256 0.466 -8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.598 2.119 -8.716 1.00 0.00 H new ATOM 376 N THR A 29 -4.571 4.107 -5.276 1.00 0.00 N ATOM 377 CA THR A 29 -3.919 5.407 -5.369 1.00 0.00 C ATOM 378 C THR A 29 -3.229 5.771 -4.059 1.00 0.00 C ATOM 379 O THR A 29 -2.030 6.049 -4.037 1.00 0.00 O ATOM 380 CB THR A 29 -4.926 6.516 -5.730 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.966 6.572 -4.747 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.533 6.270 -7.103 1.00 0.00 C ATOM 0 H THR A 29 -5.527 4.088 -5.631 1.00 0.00 H new ATOM 0 HA THR A 29 -3.174 5.331 -6.161 1.00 0.00 H new ATOM 0 HB THR A 29 -4.394 7.467 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.196 5.663 -4.462 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.241 7.066 -7.336 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.742 6.256 -7.853 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.052 5.311 -7.105 1.00 0.00 H new ATOM 390 N GLN A 30 -3.992 5.766 -2.972 1.00 0.00 N ATOM 391 CA GLN A 30 -3.452 6.095 -1.658 1.00 0.00 C ATOM 392 C GLN A 30 -2.130 5.373 -1.416 1.00 0.00 C ATOM 393 O GLN A 30 -1.124 5.995 -1.076 1.00 0.00 O ATOM 394 CB GLN A 30 -4.455 5.728 -0.564 1.00 0.00 C ATOM 395 CG GLN A 30 -5.688 6.617 -0.546 1.00 0.00 C ATOM 396 CD GLN A 30 -5.415 7.983 0.052 1.00 0.00 C ATOM 397 OE1 GLN A 30 -5.064 8.101 1.226 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.573 9.025 -0.756 1.00 0.00 N ATOM 0 H GLN A 30 -4.986 5.538 -2.975 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.269 7.169 -1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.766 4.692 -0.700 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.960 5.787 0.406 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.059 6.738 -1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.477 6.126 0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.865 8.881 -1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.402 9.969 -0.410 1.00 0.00 H new ATOM 407 N HIS A 31 -2.141 4.056 -1.594 1.00 0.00 N ATOM 408 CA HIS A 31 -0.942 3.248 -1.395 1.00 0.00 C ATOM 409 C HIS A 31 0.159 3.661 -2.367 1.00 0.00 C ATOM 410 O HIS A 31 1.267 4.002 -1.955 1.00 0.00 O ATOM 411 CB HIS A 31 -1.266 1.764 -1.573 1.00 0.00 C ATOM 412 CG HIS A 31 -0.066 0.922 -1.880 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.829 0.509 -0.916 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.383 0.414 -3.051 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.778 -0.216 -1.482 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.530 -0.289 -2.777 1.00 0.00 N ATOM 0 H HIS A 31 -2.966 3.526 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.586 3.415 -0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.738 1.392 -0.664 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.993 1.653 -2.378 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.076 0.538 -4.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.614 -0.671 -0.972 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.098 -0.787 -3.462 1.00 0.00 H new ATOM 424 N TRP A 32 -0.155 3.627 -3.657 1.00 0.00 N ATOM 425 CA TRP A 32 0.809 3.997 -4.687 1.00 0.00 C ATOM 426 C TRP A 32 1.645 5.193 -4.246 1.00 0.00 C ATOM 427 O TRP A 32 2.775 5.372 -4.701 1.00 0.00 O ATOM 428 CB TRP A 32 0.087 4.319 -5.997 1.00 0.00 C ATOM 429 CG TRP A 32 -0.232 3.104 -6.814 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.860 1.970 -6.385 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.064 2.901 -8.200 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.973 1.074 -7.421 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.414 1.621 -8.545 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.685 3.675 -9.183 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.289 1.102 -9.831 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.809 3.158 -10.459 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.323 1.882 -10.774 1.00 0.00 C ATOM 0 H TRP A 32 -1.068 3.347 -4.014 1.00 0.00 H new ATOM 0 HA TRP A 32 1.477 3.150 -4.846 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.838 4.850 -5.773 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.706 4.993 -6.588 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.216 1.802 -5.379 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.403 0.151 -7.362 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.062 4.660 -8.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.662 0.118 -10.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.289 3.748 -11.226 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.434 1.507 -11.781 1.00 0.00 H new ATOM 448 N ILE A 33 1.084 6.007 -3.359 1.00 0.00 N ATOM 449 CA ILE A 33 1.780 7.185 -2.856 1.00 0.00 C ATOM 450 C ILE A 33 3.161 6.821 -2.321 1.00 0.00 C ATOM 451 O ILE A 33 4.152 7.487 -2.622 1.00 0.00 O ATOM 452 CB ILE A 33 0.977 7.881 -1.742 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.393 8.318 -2.267 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.748 9.075 -1.199 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.323 9.455 -3.262 1.00 0.00 C ATOM 0 H ILE A 33 0.149 5.873 -2.974 1.00 0.00 H new ATOM 0 HA ILE A 33 1.888 7.870 -3.697 1.00 0.00 H new ATOM 0 HB ILE A 33 0.824 7.172 -0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.883 7.465 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.016 8.620 -1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.167 9.556 -0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.701 8.738 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.929 9.788 -2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.330 9.712 -3.592 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.138 10.323 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.273 9.150 -4.122 1.00 0.00 H new ATOM 467 N THR A 34 3.219 5.757 -1.525 1.00 0.00 N ATOM 468 CA THR A 34 4.478 5.303 -0.948 1.00 0.00 C ATOM 469 C THR A 34 5.537 5.103 -2.026 1.00 0.00 C ATOM 470 O THR A 34 6.730 5.277 -1.778 1.00 0.00 O ATOM 471 CB THR A 34 4.297 3.985 -0.172 1.00 0.00 C ATOM 472 OG1 THR A 34 5.480 3.693 0.581 1.00 0.00 O ATOM 473 CG2 THR A 34 3.996 2.835 -1.121 1.00 0.00 C ATOM 0 H THR A 34 2.409 5.194 -1.266 1.00 0.00 H new ATOM 0 HA THR A 34 4.808 6.080 -0.259 1.00 0.00 H new ATOM 0 HB THR A 34 3.454 4.103 0.509 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.356 2.854 1.073 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.872 1.915 -0.550 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.079 3.047 -1.670 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.821 2.718 -1.824 1.00 0.00 H new ATOM 481 N HIS A 35 5.093 4.737 -3.225 1.00 0.00 N ATOM 482 CA HIS A 35 6.003 4.514 -4.342 1.00 0.00 C ATOM 483 C HIS A 35 6.510 5.840 -4.902 1.00 0.00 C ATOM 484 O HIS A 35 7.665 5.951 -5.315 1.00 0.00 O ATOM 485 CB HIS A 35 5.307 3.715 -5.444 1.00 0.00 C ATOM 486 CG HIS A 35 4.959 2.315 -5.040 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.829 1.492 -4.356 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.829 1.595 -5.225 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.248 0.325 -4.140 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.033 0.362 -4.657 1.00 0.00 N ATOM 0 H HIS A 35 4.109 4.589 -3.447 1.00 0.00 H new ATOM 0 HA HIS A 35 6.856 3.944 -3.975 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.396 4.236 -5.739 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.954 3.681 -6.321 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.773 1.745 -4.063 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.932 1.928 -5.727 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.691 -0.516 -3.628 1.00 0.00 H new ATOM 498 N THR A 36 5.639 6.844 -4.914 1.00 0.00 N ATOM 499 CA THR A 36 5.997 8.161 -5.425 1.00 0.00 C ATOM 500 C THR A 36 6.495 9.068 -4.306 1.00 0.00 C ATOM 501 O THR A 36 6.640 10.276 -4.491 1.00 0.00 O ATOM 502 CB THR A 36 4.802 8.836 -6.124 1.00 0.00 C ATOM 503 OG1 THR A 36 5.272 9.785 -7.089 1.00 0.00 O ATOM 504 CG2 THR A 36 3.907 9.535 -5.112 1.00 0.00 C ATOM 0 H THR A 36 4.680 6.770 -4.575 1.00 0.00 H new ATOM 0 HA THR A 36 6.796 8.012 -6.151 1.00 0.00 H new ATOM 0 HB THR A 36 4.220 8.064 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.944 10.366 -6.676 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.070 10.004 -5.629 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.528 8.805 -4.396 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.481 10.297 -4.584 1.00 0.00 H new