USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 213 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl 178:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.8 X(o=-0.8,f=-1.1) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.0368 F(o=-1.1,f=-0.037) USER MOD Single : A 55 GLN : amide:sc= -2.67! C(o=-2.7!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.508 1.812 -1.800 1.00 0.32 N ATOM 149 CA PHE A 11 -4.015 2.786 -2.824 1.00 0.32 C ATOM 150 C PHE A 11 -4.612 4.182 -2.590 1.00 0.31 C ATOM 151 O PHE A 11 -3.954 5.177 -2.799 1.00 0.37 O ATOM 152 CB PHE A 11 -4.489 2.227 -4.170 1.00 0.37 C ATOM 153 CG PHE A 11 -3.622 2.766 -5.285 1.00 0.34 C ATOM 154 CD1 PHE A 11 -3.654 4.130 -5.608 1.00 0.41 C ATOM 155 CD2 PHE A 11 -2.785 1.901 -5.999 1.00 0.47 C ATOM 156 CE1 PHE A 11 -2.850 4.626 -6.640 1.00 0.49 C ATOM 157 CE2 PHE A 11 -1.983 2.397 -7.032 1.00 0.53 C ATOM 158 CZ PHE A 11 -2.014 3.759 -7.352 1.00 0.50 C ATOM 0 HA PHE A 11 -2.932 2.899 -2.780 1.00 0.32 H new ATOM 0 HB2 PHE A 11 -4.445 1.138 -4.157 1.00 0.37 H new ATOM 0 HB3 PHE A 11 -5.530 2.502 -4.342 1.00 0.37 H new ATOM 0 HD1 PHE A 11 -4.300 4.799 -5.059 1.00 0.41 H new ATOM 0 HD2 PHE A 11 -2.758 0.850 -5.752 1.00 0.47 H new ATOM 0 HE1 PHE A 11 -2.875 5.677 -6.887 1.00 0.49 H new ATOM 0 HE2 PHE A 11 -1.339 1.728 -7.583 1.00 0.53 H new ATOM 0 HZ PHE A 11 -1.393 4.141 -8.149 1.00 0.50 H new ATOM 168 N ASP A 12 -5.852 4.261 -2.169 1.00 0.34 N ATOM 169 CA ASP A 12 -6.489 5.598 -1.939 1.00 0.38 C ATOM 170 C ASP A 12 -5.830 6.333 -0.761 1.00 0.35 C ATOM 171 O ASP A 12 -5.320 7.430 -0.913 1.00 0.37 O ATOM 172 CB ASP A 12 -7.958 5.295 -1.626 1.00 0.47 C ATOM 173 CG ASP A 12 -8.794 5.440 -2.900 1.00 0.88 C ATOM 174 OD1 ASP A 12 -9.241 6.543 -3.169 1.00 1.34 O ATOM 175 OD2 ASP A 12 -8.973 4.447 -3.585 1.00 1.27 O ATOM 0 H ASP A 12 -6.451 3.458 -1.975 1.00 0.34 H new ATOM 0 HA ASP A 12 -6.378 6.248 -2.807 1.00 0.38 H new ATOM 0 HB2 ASP A 12 -8.055 4.285 -1.228 1.00 0.47 H new ATOM 0 HB3 ASP A 12 -8.325 5.976 -0.858 1.00 0.47 H new ATOM 180 N PHE A 13 -5.843 5.745 0.412 1.00 0.35 N ATOM 181 CA PHE A 13 -5.228 6.419 1.600 1.00 0.35 C ATOM 182 C PHE A 13 -3.709 6.570 1.412 1.00 0.31 C ATOM 183 O PHE A 13 -3.128 7.571 1.800 1.00 0.34 O ATOM 184 CB PHE A 13 -5.599 5.528 2.807 1.00 0.41 C ATOM 185 CG PHE A 13 -4.392 4.814 3.392 1.00 0.36 C ATOM 186 CD1 PHE A 13 -3.517 5.496 4.250 1.00 0.43 C ATOM 187 CD2 PHE A 13 -4.168 3.462 3.099 1.00 0.39 C ATOM 188 CE1 PHE A 13 -2.425 4.827 4.812 1.00 0.47 C ATOM 189 CE2 PHE A 13 -3.073 2.796 3.658 1.00 0.42 C ATOM 190 CZ PHE A 13 -2.203 3.477 4.517 1.00 0.45 C ATOM 0 H PHE A 13 -6.252 4.829 0.598 1.00 0.35 H new ATOM 0 HA PHE A 13 -5.597 7.434 1.747 1.00 0.35 H new ATOM 0 HB2 PHE A 13 -6.064 6.141 3.579 1.00 0.41 H new ATOM 0 HB3 PHE A 13 -6.339 4.790 2.497 1.00 0.41 H new ATOM 0 HD1 PHE A 13 -3.687 6.538 4.477 1.00 0.43 H new ATOM 0 HD2 PHE A 13 -4.842 2.934 2.441 1.00 0.39 H new ATOM 0 HE1 PHE A 13 -1.753 5.352 5.474 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -2.899 1.756 3.427 1.00 0.42 H new ATOM 0 HZ PHE A 13 -1.360 2.961 4.952 1.00 0.45 H new ATOM 200 N LEU A 14 -3.061 5.606 0.810 1.00 0.27 N ATOM 201 CA LEU A 14 -1.591 5.736 0.602 1.00 0.24 C ATOM 202 C LEU A 14 -1.298 6.678 -0.569 1.00 0.24 C ATOM 203 O LEU A 14 -0.275 7.307 -0.596 1.00 0.25 O ATOM 204 CB LEU A 14 -1.065 4.330 0.297 1.00 0.24 C ATOM 205 CG LEU A 14 0.226 4.047 1.092 1.00 0.27 C ATOM 206 CD1 LEU A 14 0.981 5.342 1.408 1.00 0.33 C ATOM 207 CD2 LEU A 14 -0.143 3.349 2.401 1.00 0.40 C ATOM 0 H LEU A 14 -3.481 4.746 0.458 1.00 0.27 H new ATOM 0 HA LEU A 14 -1.107 6.154 1.485 1.00 0.24 H new ATOM 0 HB2 LEU A 14 -1.824 3.590 0.550 1.00 0.24 H new ATOM 0 HB3 LEU A 14 -0.869 4.233 -0.771 1.00 0.24 H new ATOM 0 HG LEU A 14 0.874 3.414 0.486 1.00 0.27 H new ATOM 0 HD11 LEU A 14 1.886 5.108 1.969 1.00 0.33 H new ATOM 0 HD12 LEU A 14 1.250 5.843 0.478 1.00 0.33 H new ATOM 0 HD13 LEU A 14 0.345 5.998 2.002 1.00 0.33 H new ATOM 0 HD21 LEU A 14 0.763 3.144 2.972 1.00 0.40 H new ATOM 0 HD22 LEU A 14 -0.801 3.993 2.984 1.00 0.40 H new ATOM 0 HD23 LEU A 14 -0.654 2.411 2.182 1.00 0.40 H new ATOM 219 N ALA A 15 -2.178 6.782 -1.539 1.00 0.26 N ATOM 220 CA ALA A 15 -1.906 7.699 -2.698 1.00 0.29 C ATOM 221 C ALA A 15 -1.494 9.087 -2.188 1.00 0.30 C ATOM 222 O ALA A 15 -0.471 9.622 -2.583 1.00 0.33 O ATOM 223 CB ALA A 15 -3.220 7.785 -3.480 1.00 0.35 C ATOM 0 H ALA A 15 -3.064 6.278 -1.580 1.00 0.26 H new ATOM 0 HA ALA A 15 -1.093 7.330 -3.323 1.00 0.29 H new ATOM 0 HB1 ALA A 15 -3.089 8.441 -4.341 1.00 0.35 H new ATOM 0 HB2 ALA A 15 -3.506 6.790 -3.822 1.00 0.35 H new ATOM 0 HB3 ALA A 15 -4.002 8.185 -2.835 1.00 0.35 H new ATOM 229 N ARG A 16 -2.271 9.662 -1.299 1.00 0.32 N ATOM 230 CA ARG A 16 -1.912 11.010 -0.751 1.00 0.35 C ATOM 231 C ARG A 16 -0.672 10.905 0.155 1.00 0.30 C ATOM 232 O ARG A 16 0.113 11.832 0.245 1.00 0.33 O ATOM 233 CB ARG A 16 -3.143 11.485 0.040 1.00 0.42 C ATOM 234 CG ARG A 16 -3.349 10.620 1.290 1.00 0.47 C ATOM 235 CD ARG A 16 -4.798 10.129 1.343 1.00 0.62 C ATOM 236 NE ARG A 16 -5.566 11.244 1.965 1.00 0.95 N ATOM 237 CZ ARG A 16 -6.702 11.622 1.444 1.00 1.21 C ATOM 238 NH1 ARG A 16 -7.811 11.029 1.799 1.00 1.41 N ATOM 239 NH2 ARG A 16 -6.730 12.591 0.566 1.00 1.74 N ATOM 0 H ARG A 16 -3.133 9.259 -0.931 1.00 0.32 H new ATOM 0 HA ARG A 16 -1.661 11.717 -1.542 1.00 0.35 H new ATOM 0 HB2 ARG A 16 -3.015 12.528 0.330 1.00 0.42 H new ATOM 0 HB3 ARG A 16 -4.029 11.436 -0.593 1.00 0.42 H new ATOM 0 HG2 ARG A 16 -2.667 9.770 1.272 1.00 0.47 H new ATOM 0 HG3 ARG A 16 -3.117 11.196 2.186 1.00 0.47 H new ATOM 0 HD2 ARG A 16 -5.173 9.901 0.345 1.00 0.62 H new ATOM 0 HD3 ARG A 16 -4.883 9.216 1.932 1.00 0.62 H new ATOM 0 HE ARG A 16 -5.205 11.711 2.797 1.00 0.95 H new ATOM 0 HH11 ARG A 16 -7.788 10.272 2.482 1.00 1.41 H new ATOM 0 HH12 ARG A 16 -8.699 11.323 1.393 1.00 1.41 H new ATOM 0 HH21 ARG A 16 -5.864 13.052 0.288 1.00 1.74 H new ATOM 0 HH22 ARG A 16 -7.618 12.885 0.160 1.00 1.74 H new ATOM 253 N SER A 17 -0.481 9.783 0.816 1.00 0.28 N ATOM 254 CA SER A 17 0.717 9.629 1.701 1.00 0.28 C ATOM 255 C SER A 17 1.957 9.262 0.868 1.00 0.24 C ATOM 256 O SER A 17 3.055 9.644 1.199 1.00 0.30 O ATOM 257 CB SER A 17 0.361 8.497 2.668 1.00 0.32 C ATOM 258 OG SER A 17 1.346 8.428 3.693 1.00 0.74 O ATOM 0 H SER A 17 -1.101 8.974 0.780 1.00 0.28 H new ATOM 0 HA SER A 17 0.956 10.552 2.229 1.00 0.28 H new ATOM 0 HB2 SER A 17 -0.623 8.671 3.104 1.00 0.32 H new ATOM 0 HB3 SER A 17 0.309 7.549 2.133 1.00 0.32 H new ATOM 0 HG SER A 17 1.121 7.705 4.315 1.00 0.74 H new ATOM 264 N PHE A 18 1.784 8.527 -0.208 1.00 0.21 N ATOM 265 CA PHE A 18 2.946 8.132 -1.068 1.00 0.21 C ATOM 266 C PHE A 18 3.735 9.380 -1.481 1.00 0.23 C ATOM 267 O PHE A 18 4.928 9.476 -1.253 1.00 0.28 O ATOM 268 CB PHE A 18 2.336 7.469 -2.309 1.00 0.22 C ATOM 269 CG PHE A 18 2.404 5.967 -2.173 1.00 0.20 C ATOM 270 CD1 PHE A 18 3.642 5.315 -2.158 1.00 0.24 C ATOM 271 CD2 PHE A 18 1.225 5.228 -2.062 1.00 0.22 C ATOM 272 CE1 PHE A 18 3.697 3.921 -2.031 1.00 0.25 C ATOM 273 CE2 PHE A 18 1.280 3.838 -1.935 1.00 0.22 C ATOM 274 CZ PHE A 18 2.511 3.184 -1.920 1.00 0.23 C ATOM 0 H PHE A 18 0.879 8.182 -0.529 1.00 0.21 H new ATOM 0 HA PHE A 18 3.629 7.463 -0.545 1.00 0.21 H new ATOM 0 HB2 PHE A 18 1.300 7.786 -2.429 1.00 0.22 H new ATOM 0 HB3 PHE A 18 2.872 7.787 -3.203 1.00 0.22 H new ATOM 0 HD1 PHE A 18 4.555 5.886 -2.244 1.00 0.24 H new ATOM 0 HD2 PHE A 18 0.270 5.731 -2.074 1.00 0.22 H new ATOM 0 HE1 PHE A 18 4.651 3.416 -2.019 1.00 0.25 H new ATOM 0 HE2 PHE A 18 0.366 3.269 -1.848 1.00 0.22 H new ATOM 0 HZ PHE A 18 2.550 2.109 -1.823 1.00 0.23 H new ATOM 284 N ALA A 19 3.065 10.340 -2.078 1.00 0.23 N ATOM 285 CA ALA A 19 3.756 11.598 -2.501 1.00 0.25 C ATOM 286 C ALA A 19 4.283 12.350 -1.269 1.00 0.27 C ATOM 287 O ALA A 19 5.343 12.945 -1.305 1.00 0.32 O ATOM 288 CB ALA A 19 2.689 12.429 -3.219 1.00 0.28 C ATOM 0 H ALA A 19 2.068 10.304 -2.290 1.00 0.23 H new ATOM 0 HA ALA A 19 4.611 11.397 -3.146 1.00 0.25 H new ATOM 0 HB1 ALA A 19 3.126 13.368 -3.557 1.00 0.28 H new ATOM 0 HB2 ALA A 19 2.312 11.874 -4.078 1.00 0.28 H new ATOM 0 HB3 ALA A 19 1.868 12.637 -2.533 1.00 0.28 H new ATOM 294 N ARG A 20 3.550 12.316 -0.178 1.00 0.27 N ATOM 295 CA ARG A 20 4.002 13.018 1.067 1.00 0.30 C ATOM 296 C ARG A 20 5.214 12.301 1.682 1.00 0.30 C ATOM 297 O ARG A 20 6.107 12.929 2.219 1.00 0.36 O ATOM 298 CB ARG A 20 2.802 12.958 2.017 1.00 0.34 C ATOM 299 CG ARG A 20 3.018 13.936 3.176 1.00 0.55 C ATOM 300 CD ARG A 20 2.710 13.236 4.504 1.00 0.90 C ATOM 301 NE ARG A 20 4.038 12.855 5.072 1.00 0.95 N ATOM 302 CZ ARG A 20 4.175 12.665 6.362 1.00 1.56 C ATOM 303 NH1 ARG A 20 3.753 13.568 7.210 1.00 2.46 N ATOM 304 NH2 ARG A 20 4.738 11.571 6.804 1.00 2.07 N ATOM 0 H ARG A 20 2.656 11.831 -0.097 1.00 0.27 H new ATOM 0 HA ARG A 20 4.314 14.043 0.867 1.00 0.30 H new ATOM 0 HB2 ARG A 20 1.887 13.210 1.481 1.00 0.34 H new ATOM 0 HB3 ARG A 20 2.678 11.945 2.400 1.00 0.34 H new ATOM 0 HG2 ARG A 20 4.047 14.297 3.174 1.00 0.55 H new ATOM 0 HG3 ARG A 20 2.374 14.807 3.055 1.00 0.55 H new ATOM 0 HD2 ARG A 20 2.169 13.898 5.180 1.00 0.90 H new ATOM 0 HD3 ARG A 20 2.083 12.358 4.349 1.00 0.90 H new ATOM 0 HE ARG A 20 4.841 12.742 4.454 1.00 0.95 H new ATOM 0 HH11 ARG A 20 3.315 14.424 6.868 1.00 2.46 H new ATOM 0 HH12 ARG A 20 3.862 13.416 8.213 1.00 2.46 H new ATOM 0 HH21 ARG A 20 5.070 10.866 6.145 1.00 2.07 H new ATOM 0 HH22 ARG A 20 4.845 11.422 7.807 1.00 2.07 H new ATOM 318 N MET A 21 5.248 10.991 1.604 1.00 0.31 N ATOM 319 CA MET A 21 6.397 10.219 2.178 1.00 0.33 C ATOM 320 C MET A 21 7.685 10.473 1.376 1.00 0.34 C ATOM 321 O MET A 21 8.775 10.261 1.870 1.00 0.40 O ATOM 322 CB MET A 21 5.985 8.748 2.069 1.00 0.37 C ATOM 323 CG MET A 21 4.843 8.456 3.050 1.00 0.40 C ATOM 324 SD MET A 21 5.511 8.225 4.716 1.00 0.83 S ATOM 325 CE MET A 21 4.106 7.319 5.409 1.00 1.51 C ATOM 0 H MET A 21 4.525 10.421 1.165 1.00 0.31 H new ATOM 0 HA MET A 21 6.606 10.514 3.206 1.00 0.33 H new ATOM 0 HB2 MET A 21 5.668 8.524 1.050 1.00 0.37 H new ATOM 0 HB3 MET A 21 6.838 8.105 2.287 1.00 0.37 H new ATOM 0 HG2 MET A 21 4.128 9.279 3.046 1.00 0.40 H new ATOM 0 HG3 MET A 21 4.302 7.562 2.738 1.00 0.40 H new ATOM 0 HE1 MET A 21 4.325 7.041 6.440 1.00 1.51 H new ATOM 0 HE2 MET A 21 3.218 7.951 5.384 1.00 1.51 H new ATOM 0 HE3 MET A 21 3.928 6.419 4.821 1.00 1.51 H new ATOM 335 N HIS A 22 7.566 10.925 0.147 1.00 0.33 N ATOM 336 CA HIS A 22 8.781 11.197 -0.688 1.00 0.38 C ATOM 337 C HIS A 22 9.691 12.230 -0.007 1.00 0.40 C ATOM 338 O HIS A 22 10.900 12.091 -0.003 1.00 0.48 O ATOM 339 CB HIS A 22 8.235 11.750 -2.008 1.00 0.44 C ATOM 340 CG HIS A 22 9.299 11.682 -3.071 1.00 0.42 C ATOM 341 ND1 HIS A 22 10.149 12.746 -3.332 1.00 0.71 N ATOM 342 CD2 HIS A 22 9.656 10.692 -3.952 1.00 0.46 C ATOM 343 CE1 HIS A 22 10.967 12.373 -4.334 1.00 0.74 C ATOM 344 NE2 HIS A 22 10.709 11.131 -4.749 1.00 0.55 N ATOM 0 H HIS A 22 6.677 11.117 -0.314 1.00 0.33 H new ATOM 0 HA HIS A 22 9.385 10.301 -0.834 1.00 0.38 H new ATOM 0 HB2 HIS A 22 7.361 11.177 -2.319 1.00 0.44 H new ATOM 0 HB3 HIS A 22 7.909 12.781 -1.873 1.00 0.44 H new ATOM 0 HD2 HIS A 22 9.190 9.720 -4.017 1.00 0.46 H new ATOM 0 HE1 HIS A 22 11.739 13.003 -4.752 1.00 0.74 H new ATOM 0 HE2 HIS A 22 11.182 10.615 -5.491 1.00 0.55 H new ATOM 352 N ALA A 23 9.119 13.264 0.562 1.00 0.43 N ATOM 353 CA ALA A 23 9.946 14.312 1.241 1.00 0.53 C ATOM 354 C ALA A 23 10.356 13.863 2.653 1.00 0.49 C ATOM 355 O ALA A 23 11.407 14.233 3.142 1.00 0.61 O ATOM 356 CB ALA A 23 9.041 15.544 1.313 1.00 0.62 C ATOM 0 H ALA A 23 8.113 13.428 0.586 1.00 0.43 H new ATOM 0 HA ALA A 23 10.872 14.509 0.700 1.00 0.53 H new ATOM 0 HB1 ALA A 23 9.575 16.360 1.799 1.00 0.62 H new ATOM 0 HB2 ALA A 23 8.757 15.846 0.305 1.00 0.62 H new ATOM 0 HB3 ALA A 23 8.145 15.304 1.886 1.00 0.62 H new ATOM 362 N GLU A 24 9.537 13.078 3.314 1.00 0.44 N ATOM 363 CA GLU A 24 9.885 12.616 4.698 1.00 0.50 C ATOM 364 C GLU A 24 10.942 11.502 4.657 1.00 0.48 C ATOM 365 O GLU A 24 11.701 11.328 5.593 1.00 0.61 O ATOM 366 CB GLU A 24 8.575 12.084 5.286 1.00 0.56 C ATOM 367 CG GLU A 24 7.783 13.240 5.907 1.00 0.70 C ATOM 368 CD GLU A 24 8.064 13.305 7.412 1.00 0.96 C ATOM 369 OE1 GLU A 24 9.098 13.838 7.782 1.00 1.16 O ATOM 370 OE2 GLU A 24 7.239 12.820 8.170 1.00 1.46 O ATOM 0 H GLU A 24 8.644 12.738 2.956 1.00 0.44 H new ATOM 0 HA GLU A 24 10.307 13.424 5.295 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.984 11.602 4.507 1.00 0.56 H new ATOM 0 HB3 GLU A 24 8.785 11.327 6.041 1.00 0.56 H new ATOM 0 HG2 GLU A 24 8.062 14.181 5.434 1.00 0.70 H new ATOM 0 HG3 GLU A 24 6.716 13.099 5.732 1.00 0.70 H new ATOM 649 N THR A 43 5.986 5.686 -14.999 1.00 0.32 N ATOM 650 CA THR A 43 6.743 6.934 -14.664 1.00 0.35 C ATOM 651 C THR A 43 6.664 7.217 -13.153 1.00 0.32 C ATOM 652 O THR A 43 7.570 7.798 -12.576 1.00 0.36 O ATOM 653 CB THR A 43 6.084 8.060 -15.482 1.00 0.39 C ATOM 654 OG1 THR A 43 6.837 9.255 -15.327 1.00 0.49 O ATOM 655 CG2 THR A 43 4.642 8.306 -15.016 1.00 0.44 C ATOM 0 HA THR A 43 7.802 6.846 -14.908 1.00 0.35 H new ATOM 0 HB THR A 43 6.063 7.760 -16.530 1.00 0.39 H new ATOM 0 HG1 THR A 43 6.421 9.974 -15.848 1.00 0.49 H new ATOM 0 HG21 THR A 43 4.199 9.106 -15.610 1.00 0.44 H new ATOM 0 HG22 THR A 43 4.058 7.394 -15.143 1.00 0.44 H new ATOM 0 HG23 THR A 43 4.643 8.593 -13.964 1.00 0.44 H new ATOM 663 N TRP A 44 5.597 6.798 -12.506 1.00 0.29 N ATOM 664 CA TRP A 44 5.470 7.031 -11.037 1.00 0.29 C ATOM 665 C TRP A 44 6.551 6.241 -10.294 1.00 0.29 C ATOM 666 O TRP A 44 7.301 6.799 -9.520 1.00 0.34 O ATOM 667 CB TRP A 44 4.061 6.544 -10.660 1.00 0.28 C ATOM 668 CG TRP A 44 3.973 6.307 -9.181 1.00 0.27 C ATOM 669 CD1 TRP A 44 4.245 5.131 -8.573 1.00 0.29 C ATOM 670 CD2 TRP A 44 3.595 7.236 -8.118 1.00 0.27 C ATOM 671 NE1 TRP A 44 4.057 5.273 -7.211 1.00 0.30 N ATOM 672 CE2 TRP A 44 3.656 6.551 -6.880 1.00 0.28 C ATOM 673 CE3 TRP A 44 3.208 8.591 -8.105 1.00 0.30 C ATOM 674 CZ2 TRP A 44 3.346 7.183 -5.676 1.00 0.31 C ATOM 675 CZ3 TRP A 44 2.896 9.230 -6.890 1.00 0.33 C ATOM 676 CH2 TRP A 44 2.964 8.526 -5.680 1.00 0.33 C ATOM 0 H TRP A 44 4.813 6.306 -12.936 1.00 0.29 H new ATOM 0 HA TRP A 44 5.603 8.079 -10.768 1.00 0.29 H new ATOM 0 HB2 TRP A 44 3.320 7.284 -10.962 1.00 0.28 H new ATOM 0 HB3 TRP A 44 3.830 5.624 -11.197 1.00 0.28 H new ATOM 0 HD1 TRP A 44 4.559 4.226 -9.071 1.00 0.29 H new ATOM 0 HE1 TRP A 44 4.198 4.524 -6.533 1.00 0.30 H new ATOM 0 HE3 TRP A 44 3.150 9.142 -9.032 1.00 0.30 H new ATOM 0 HZ2 TRP A 44 3.401 6.637 -4.746 1.00 0.31 H new ATOM 0 HZ3 TRP A 44 2.602 10.269 -6.890 1.00 0.33 H new ATOM 0 HH2 TRP A 44 2.721 9.022 -4.752 1.00 0.33 H new ATOM 687 N PHE A 45 6.644 4.949 -10.522 1.00 0.28 N ATOM 688 CA PHE A 45 7.688 4.154 -9.809 1.00 0.29 C ATOM 689 C PHE A 45 9.091 4.566 -10.257 1.00 0.33 C ATOM 690 O PHE A 45 10.038 4.335 -9.555 1.00 0.38 O ATOM 691 CB PHE A 45 7.436 2.680 -10.138 1.00 0.29 C ATOM 692 CG PHE A 45 7.900 1.809 -8.976 1.00 0.29 C ATOM 693 CD1 PHE A 45 8.611 2.368 -7.895 1.00 0.30 C ATOM 694 CD2 PHE A 45 7.606 0.442 -8.974 1.00 0.31 C ATOM 695 CE1 PHE A 45 9.019 1.560 -6.830 1.00 0.32 C ATOM 696 CE2 PHE A 45 8.013 -0.364 -7.902 1.00 0.34 C ATOM 697 CZ PHE A 45 8.718 0.195 -6.831 1.00 0.33 C ATOM 0 H PHE A 45 6.050 4.421 -11.162 1.00 0.28 H new ATOM 0 HA PHE A 45 7.629 4.329 -8.735 1.00 0.29 H new ATOM 0 HB2 PHE A 45 6.375 2.516 -10.328 1.00 0.29 H new ATOM 0 HB3 PHE A 45 7.969 2.404 -11.048 1.00 0.29 H new ATOM 0 HD1 PHE A 45 8.841 3.423 -7.890 1.00 0.30 H new ATOM 0 HD2 PHE A 45 7.064 0.006 -9.800 1.00 0.31 H new ATOM 0 HE1 PHE A 45 9.567 1.991 -6.005 1.00 0.32 H new ATOM 0 HE2 PHE A 45 7.782 -1.419 -7.903 1.00 0.34 H new ATOM 0 HZ PHE A 45 9.030 -0.428 -6.005 1.00 0.33 H new ATOM 707 N CYS A 46 9.246 5.184 -11.403 1.00 0.35 N ATOM 708 CA CYS A 46 10.621 5.603 -11.823 1.00 0.41 C ATOM 709 C CYS A 46 11.209 6.520 -10.739 1.00 0.42 C ATOM 710 O CYS A 46 12.244 6.231 -10.150 1.00 0.44 O ATOM 711 CB CYS A 46 10.435 6.359 -13.145 1.00 0.44 C ATOM 712 SG CYS A 46 11.653 5.775 -14.352 1.00 0.90 S ATOM 0 H CYS A 46 8.496 5.413 -12.055 1.00 0.35 H new ATOM 0 HA CYS A 46 11.303 4.762 -11.952 1.00 0.41 H new ATOM 0 HB2 CYS A 46 9.426 6.203 -13.526 1.00 0.44 H new ATOM 0 HB3 CYS A 46 10.553 7.430 -12.983 1.00 0.44 H new ATOM 0 HG CYS A 46 11.494 6.414 -15.473 1.00 0.90 H new ATOM 718 N ALA A 47 10.530 7.606 -10.449 1.00 0.42 N ATOM 719 CA ALA A 47 11.014 8.541 -9.385 1.00 0.45 C ATOM 720 C ALA A 47 10.765 7.948 -7.986 1.00 0.40 C ATOM 721 O ALA A 47 11.402 8.338 -7.024 1.00 0.41 O ATOM 722 CB ALA A 47 10.199 9.821 -9.576 1.00 0.49 C ATOM 0 H ALA A 47 9.661 7.884 -10.904 1.00 0.42 H new ATOM 0 HA ALA A 47 12.086 8.723 -9.462 1.00 0.45 H new ATOM 0 HB1 ALA A 47 10.498 10.557 -8.830 1.00 0.49 H new ATOM 0 HB2 ALA A 47 10.379 10.222 -10.574 1.00 0.49 H new ATOM 0 HB3 ALA A 47 9.138 9.598 -9.461 1.00 0.49 H new ATOM 728 N ARG A 48 9.851 7.009 -7.863 1.00 0.37 N ATOM 729 CA ARG A 48 9.575 6.397 -6.525 1.00 0.35 C ATOM 730 C ARG A 48 10.465 5.163 -6.303 1.00 0.34 C ATOM 731 O ARG A 48 10.625 4.698 -5.191 1.00 0.36 O ATOM 732 CB ARG A 48 8.097 5.991 -6.550 1.00 0.33 C ATOM 733 CG ARG A 48 7.220 7.224 -6.790 1.00 0.37 C ATOM 734 CD ARG A 48 7.142 8.070 -5.518 1.00 0.44 C ATOM 735 NE ARG A 48 6.313 9.245 -5.899 1.00 0.56 N ATOM 736 CZ ARG A 48 6.726 10.454 -5.635 1.00 0.71 C ATOM 737 NH1 ARG A 48 6.501 10.975 -4.461 1.00 1.16 N ATOM 738 NH2 ARG A 48 7.371 11.138 -6.544 1.00 1.17 N ATOM 0 H ARG A 48 9.288 6.643 -8.631 1.00 0.37 H new ATOM 0 HA ARG A 48 9.788 7.094 -5.715 1.00 0.35 H new ATOM 0 HB2 ARG A 48 7.927 5.255 -7.335 1.00 0.33 H new ATOM 0 HB3 ARG A 48 7.825 5.519 -5.606 1.00 0.33 H new ATOM 0 HG2 ARG A 48 7.630 7.818 -7.607 1.00 0.37 H new ATOM 0 HG3 ARG A 48 6.219 6.915 -7.092 1.00 0.37 H new ATOM 0 HD2 ARG A 48 6.687 7.513 -4.699 1.00 0.44 H new ATOM 0 HD3 ARG A 48 8.133 8.376 -5.184 1.00 0.44 H new ATOM 0 HE ARG A 48 5.418 9.105 -6.368 1.00 0.56 H new ATOM 0 HH11 ARG A 48 6.003 10.437 -3.751 1.00 1.16 H new ATOM 0 HH12 ARG A 48 6.823 11.920 -4.252 1.00 1.16 H new ATOM 0 HH21 ARG A 48 7.551 10.726 -7.460 1.00 1.17 H new ATOM 0 HH22 ARG A 48 7.694 12.083 -6.337 1.00 1.17 H new ATOM 752 N TYR A 49 11.058 4.648 -7.353 1.00 0.36 N ATOM 753 CA TYR A 49 11.959 3.464 -7.222 1.00 0.37 C ATOM 754 C TYR A 49 13.197 3.905 -6.466 1.00 0.39 C ATOM 755 O TYR A 49 13.570 3.345 -5.454 1.00 0.42 O ATOM 756 CB TYR A 49 12.358 3.102 -8.656 1.00 0.42 C ATOM 757 CG TYR A 49 11.718 1.802 -9.087 1.00 0.43 C ATOM 758 CD1 TYR A 49 11.834 0.661 -8.286 1.00 0.46 C ATOM 759 CD2 TYR A 49 11.027 1.734 -10.304 1.00 0.46 C ATOM 760 CE1 TYR A 49 11.259 -0.547 -8.698 1.00 0.50 C ATOM 761 CE2 TYR A 49 10.448 0.529 -10.715 1.00 0.51 C ATOM 762 CZ TYR A 49 10.566 -0.612 -9.913 1.00 0.52 C ATOM 763 OH TYR A 49 9.999 -1.803 -10.321 1.00 0.59 O ATOM 0 H TYR A 49 10.954 5.002 -8.304 1.00 0.36 H new ATOM 0 HA TYR A 49 11.491 2.627 -6.703 1.00 0.37 H new ATOM 0 HB2 TYR A 49 12.057 3.901 -9.333 1.00 0.42 H new ATOM 0 HB3 TYR A 49 13.443 3.017 -8.725 1.00 0.42 H new ATOM 0 HD1 TYR A 49 12.368 0.712 -7.349 1.00 0.46 H new ATOM 0 HD2 TYR A 49 10.941 2.613 -10.925 1.00 0.46 H new ATOM 0 HE1 TYR A 49 11.350 -1.428 -8.080 1.00 0.50 H new ATOM 0 HE2 TYR A 49 9.910 0.479 -11.650 1.00 0.51 H new ATOM 0 HH TYR A 49 9.555 -1.675 -11.185 1.00 0.59 H new ATOM 773 N ALA A 50 13.819 4.932 -6.974 1.00 0.39 N ATOM 774 CA ALA A 50 15.040 5.486 -6.338 1.00 0.42 C ATOM 775 C ALA A 50 14.709 6.044 -4.954 1.00 0.38 C ATOM 776 O ALA A 50 15.418 5.808 -3.996 1.00 0.38 O ATOM 777 CB ALA A 50 15.441 6.608 -7.273 1.00 0.50 C ATOM 0 H ALA A 50 13.524 5.418 -7.821 1.00 0.39 H new ATOM 0 HA ALA A 50 15.825 4.743 -6.196 1.00 0.42 H new ATOM 0 HB1 ALA A 50 16.342 7.092 -6.895 1.00 0.50 H new ATOM 0 HB2 ALA A 50 15.636 6.202 -8.266 1.00 0.50 H new ATOM 0 HB3 ALA A 50 14.634 7.338 -7.332 1.00 0.50 H new ATOM 783 N TRP A 51 13.630 6.780 -4.850 1.00 0.38 N ATOM 784 CA TRP A 51 13.233 7.357 -3.532 1.00 0.36 C ATOM 785 C TRP A 51 13.049 6.228 -2.515 1.00 0.30 C ATOM 786 O TRP A 51 13.624 6.254 -1.449 1.00 0.31 O ATOM 787 CB TRP A 51 11.916 8.090 -3.805 1.00 0.38 C ATOM 788 CG TRP A 51 11.034 8.048 -2.586 1.00 0.35 C ATOM 789 CD1 TRP A 51 11.294 8.650 -1.400 1.00 0.41 C ATOM 790 CD2 TRP A 51 9.763 7.359 -2.421 1.00 0.33 C ATOM 791 NE1 TRP A 51 10.260 8.368 -0.521 1.00 0.39 N ATOM 792 CE2 TRP A 51 9.290 7.577 -1.107 1.00 0.32 C ATOM 793 CE3 TRP A 51 8.984 6.573 -3.282 1.00 0.39 C ATOM 794 CZ2 TRP A 51 8.079 7.030 -0.669 1.00 0.32 C ATOM 795 CZ3 TRP A 51 7.772 6.025 -2.848 1.00 0.43 C ATOM 796 CH2 TRP A 51 7.319 6.253 -1.545 1.00 0.37 C ATOM 0 H TRP A 51 13.006 7.006 -5.625 1.00 0.38 H new ATOM 0 HA TRP A 51 13.980 8.033 -3.117 1.00 0.36 H new ATOM 0 HB2 TRP A 51 12.118 9.125 -4.081 1.00 0.38 H new ATOM 0 HB3 TRP A 51 11.403 7.629 -4.649 1.00 0.38 H new ATOM 0 HD1 TRP A 51 12.163 9.250 -1.177 1.00 0.41 H new ATOM 0 HE1 TRP A 51 10.220 8.704 0.441 1.00 0.39 H new ATOM 0 HE3 TRP A 51 9.323 6.389 -4.291 1.00 0.39 H new ATOM 0 HZ2 TRP A 51 7.735 7.208 0.339 1.00 0.32 H new ATOM 0 HZ3 TRP A 51 7.183 5.422 -3.523 1.00 0.43 H new ATOM 0 HH2 TRP A 51 6.382 5.828 -1.217 1.00 0.37 H new ATOM 807 N TYR A 52 12.260 5.231 -2.844 1.00 0.30 N ATOM 808 CA TYR A 52 12.059 4.097 -1.895 1.00 0.26 C ATOM 809 C TYR A 52 13.391 3.378 -1.655 1.00 0.26 C ATOM 810 O TYR A 52 13.643 2.862 -0.586 1.00 0.28 O ATOM 811 CB TYR A 52 11.063 3.153 -2.571 1.00 0.28 C ATOM 812 CG TYR A 52 10.816 1.980 -1.653 1.00 0.27 C ATOM 813 CD1 TYR A 52 9.832 2.065 -0.665 1.00 0.29 C ATOM 814 CD2 TYR A 52 11.590 0.819 -1.775 1.00 0.33 C ATOM 815 CE1 TYR A 52 9.615 0.990 0.204 1.00 0.32 C ATOM 816 CE2 TYR A 52 11.373 -0.259 -0.908 1.00 0.35 C ATOM 817 CZ TYR A 52 10.386 -0.173 0.082 1.00 0.33 C ATOM 818 OH TYR A 52 10.174 -1.234 0.939 1.00 0.39 O ATOM 0 H TYR A 52 11.751 5.157 -3.725 1.00 0.30 H new ATOM 0 HA TYR A 52 11.689 4.439 -0.929 1.00 0.26 H new ATOM 0 HB2 TYR A 52 10.129 3.674 -2.779 1.00 0.28 H new ATOM 0 HB3 TYR A 52 11.456 2.809 -3.528 1.00 0.28 H new ATOM 0 HD1 TYR A 52 9.238 2.962 -0.572 1.00 0.29 H new ATOM 0 HD2 TYR A 52 12.353 0.755 -2.537 1.00 0.33 H new ATOM 0 HE1 TYR A 52 8.854 1.057 0.968 1.00 0.32 H new ATOM 0 HE2 TYR A 52 11.966 -1.156 -1.003 1.00 0.35 H new ATOM 0 HH TYR A 52 10.792 -1.962 0.718 1.00 0.39 H new ATOM 828 N CYS A 53 14.239 3.343 -2.651 1.00 0.30 N ATOM 829 CA CYS A 53 15.558 2.662 -2.506 1.00 0.34 C ATOM 830 C CYS A 53 16.452 3.414 -1.507 1.00 0.33 C ATOM 831 O CYS A 53 17.033 2.818 -0.618 1.00 0.38 O ATOM 832 CB CYS A 53 16.155 2.696 -3.916 1.00 0.39 C ATOM 833 SG CYS A 53 17.737 1.817 -3.931 1.00 0.48 S ATOM 0 H CYS A 53 14.071 3.761 -3.566 1.00 0.30 H new ATOM 0 HA CYS A 53 15.467 1.647 -2.120 1.00 0.34 H new ATOM 0 HB2 CYS A 53 15.466 2.236 -4.624 1.00 0.39 H new ATOM 0 HB3 CYS A 53 16.299 3.728 -4.236 1.00 0.39 H new ATOM 0 HG CYS A 53 18.239 1.847 -5.130 1.00 0.48 H new ATOM 839 N GLN A 54 16.564 4.712 -1.647 1.00 0.34 N ATOM 840 CA GLN A 54 17.427 5.502 -0.709 1.00 0.37 C ATOM 841 C GLN A 54 16.738 5.710 0.652 1.00 0.33 C ATOM 842 O GLN A 54 17.400 5.806 1.668 1.00 0.37 O ATOM 843 CB GLN A 54 17.680 6.842 -1.417 1.00 0.44 C ATOM 844 CG GLN A 54 16.376 7.639 -1.539 1.00 0.43 C ATOM 845 CD GLN A 54 16.492 8.944 -0.747 1.00 0.51 C ATOM 846 OE1 GLN A 54 16.965 8.921 0.471 1.00 0.65 O flip ATOM 847 NE2 GLN A 54 16.147 9.998 -1.242 1.00 0.56 N flip ATOM 0 H GLN A 54 16.096 5.260 -2.369 1.00 0.34 H new ATOM 0 HA GLN A 54 18.359 4.981 -0.489 1.00 0.37 H new ATOM 0 HB2 GLN A 54 18.416 7.421 -0.860 1.00 0.44 H new ATOM 0 HB3 GLN A 54 18.098 6.663 -2.408 1.00 0.44 H new ATOM 0 HG2 GLN A 54 16.168 7.856 -2.587 1.00 0.43 H new ATOM 0 HG3 GLN A 54 15.541 7.048 -1.164 1.00 0.43 H new ATOM 0 HE21 GLN A 54 15.778 10.018 -2.193 1.00 0.56 H new ATOM 0 HE22 GLN A 54 16.227 10.863 -0.707 1.00 0.56 H new ATOM 856 N GLN A 55 15.425 5.783 0.691 1.00 0.29 N ATOM 857 CA GLN A 55 14.732 5.987 2.005 1.00 0.28 C ATOM 858 C GLN A 55 14.701 4.671 2.802 1.00 0.25 C ATOM 859 O GLN A 55 14.738 4.687 4.018 1.00 0.29 O ATOM 860 CB GLN A 55 13.311 6.485 1.671 1.00 0.27 C ATOM 861 CG GLN A 55 12.506 5.395 0.957 1.00 0.25 C ATOM 862 CD GLN A 55 11.981 4.375 1.971 1.00 0.25 C ATOM 863 OE1 GLN A 55 11.830 4.677 3.137 1.00 0.31 O ATOM 864 NE2 GLN A 55 11.710 3.163 1.575 1.00 0.27 N ATOM 0 H GLN A 55 14.811 5.711 -0.120 1.00 0.29 H new ATOM 0 HA GLN A 55 15.253 6.713 2.629 1.00 0.28 H new ATOM 0 HB2 GLN A 55 12.799 6.780 2.587 1.00 0.27 H new ATOM 0 HB3 GLN A 55 13.371 7.372 1.040 1.00 0.27 H new ATOM 0 HG2 GLN A 55 11.672 5.844 0.417 1.00 0.25 H new ATOM 0 HG3 GLN A 55 13.133 4.895 0.218 1.00 0.25 H new ATOM 0 HE21 GLN A 55 11.836 2.906 0.596 1.00 0.27 H new ATOM 0 HE22 GLN A 55 11.372 2.471 2.244 1.00 0.27 H new