USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.965 X(o=-0.97,f=-0.6) 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= -0.0642 F(o=-1.1,f=-0.064) USER MOD Single : A 55 GLN : amide:sc= -2.11! C(o=-2.1!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.417 1.694 -1.646 1.00 0.44 N ATOM 149 CA PHE A 11 -3.986 2.680 -2.690 1.00 0.41 C ATOM 150 C PHE A 11 -4.615 4.061 -2.452 1.00 0.43 C ATOM 151 O PHE A 11 -3.994 5.073 -2.703 1.00 0.49 O ATOM 152 CB PHE A 11 -4.474 2.096 -4.021 1.00 0.40 C ATOM 153 CG PHE A 11 -3.658 2.667 -5.159 1.00 0.37 C ATOM 154 CD1 PHE A 11 -3.809 4.010 -5.526 1.00 0.44 C ATOM 155 CD2 PHE A 11 -2.751 1.852 -5.846 1.00 0.42 C ATOM 156 CE1 PHE A 11 -3.054 4.536 -6.581 1.00 0.49 C ATOM 157 CE2 PHE A 11 -1.997 2.378 -6.900 1.00 0.46 C ATOM 158 CZ PHE A 11 -2.147 3.721 -7.267 1.00 0.47 C ATOM 0 HA PHE A 11 -2.906 2.828 -2.672 1.00 0.41 H new ATOM 0 HB2 PHE A 11 -4.385 1.010 -4.007 1.00 0.40 H new ATOM 0 HB3 PHE A 11 -5.529 2.328 -4.166 1.00 0.40 H new ATOM 0 HD1 PHE A 11 -4.508 4.640 -4.995 1.00 0.44 H new ATOM 0 HD2 PHE A 11 -2.633 0.817 -5.562 1.00 0.42 H new ATOM 0 HE1 PHE A 11 -3.172 5.571 -6.865 1.00 0.49 H new ATOM 0 HE2 PHE A 11 -1.299 1.748 -7.431 1.00 0.46 H new ATOM 0 HZ PHE A 11 -1.563 4.128 -8.079 1.00 0.47 H new ATOM 168 N ASP A 12 -5.838 4.115 -1.983 1.00 0.46 N ATOM 169 CA ASP A 12 -6.497 5.441 -1.747 1.00 0.51 C ATOM 170 C ASP A 12 -5.824 6.196 -0.591 1.00 0.54 C ATOM 171 O ASP A 12 -5.341 7.303 -0.762 1.00 0.55 O ATOM 172 CB ASP A 12 -7.954 5.112 -1.399 1.00 0.57 C ATOM 173 CG ASP A 12 -8.859 5.496 -2.570 1.00 0.91 C ATOM 174 OD1 ASP A 12 -9.018 4.681 -3.463 1.00 1.49 O ATOM 175 OD2 ASP A 12 -9.380 6.600 -2.552 1.00 1.35 O ATOM 0 H ASP A 12 -6.408 3.301 -1.753 1.00 0.46 H new ATOM 0 HA ASP A 12 -6.420 6.087 -2.622 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -8.055 4.049 -1.181 1.00 0.57 H new ATOM 0 HB3 ASP A 12 -8.255 5.652 -0.501 1.00 0.57 H new ATOM 180 N PHE A 13 -5.797 5.613 0.584 1.00 0.58 N ATOM 181 CA PHE A 13 -5.165 6.304 1.754 1.00 0.64 C ATOM 182 C PHE A 13 -3.657 6.490 1.526 1.00 0.59 C ATOM 183 O PHE A 13 -3.084 7.487 1.930 1.00 0.64 O ATOM 184 CB PHE A 13 -5.482 5.406 2.970 1.00 0.71 C ATOM 185 CG PHE A 13 -4.235 4.760 3.547 1.00 0.69 C ATOM 186 CD1 PHE A 13 -3.386 5.491 4.390 1.00 0.76 C ATOM 187 CD2 PHE A 13 -3.948 3.418 3.261 1.00 0.66 C ATOM 188 CE1 PHE A 13 -2.253 4.881 4.940 1.00 0.78 C ATOM 189 CE2 PHE A 13 -2.819 2.809 3.817 1.00 0.69 C ATOM 190 CZ PHE A 13 -1.971 3.541 4.656 1.00 0.74 C ATOM 0 H PHE A 13 -6.184 4.691 0.784 1.00 0.58 H new ATOM 0 HA PHE A 13 -5.552 7.311 1.909 1.00 0.64 H new ATOM 0 HB2 PHE A 13 -5.971 6.001 3.741 1.00 0.71 H new ATOM 0 HB3 PHE A 13 -6.187 4.630 2.672 1.00 0.71 H new ATOM 0 HD1 PHE A 13 -3.606 6.524 4.615 1.00 0.76 H new ATOM 0 HD2 PHE A 13 -4.600 2.854 2.610 1.00 0.66 H new ATOM 0 HE1 PHE A 13 -1.596 5.446 5.585 1.00 0.78 H new ATOM 0 HE2 PHE A 13 -2.601 1.774 3.599 1.00 0.69 H new ATOM 0 HZ PHE A 13 -1.098 3.071 5.084 1.00 0.74 H new ATOM 200 N LEU A 14 -3.010 5.558 0.870 1.00 0.51 N ATOM 201 CA LEU A 14 -1.548 5.718 0.620 1.00 0.47 C ATOM 202 C LEU A 14 -1.310 6.672 -0.556 1.00 0.43 C ATOM 203 O LEU A 14 -0.325 7.359 -0.586 1.00 0.45 O ATOM 204 CB LEU A 14 -1.004 4.323 0.292 1.00 0.44 C ATOM 205 CG LEU A 14 0.320 4.059 1.040 1.00 0.46 C ATOM 206 CD1 LEU A 14 1.108 5.355 1.278 1.00 0.49 C ATOM 207 CD2 LEU A 14 -0.001 3.412 2.385 1.00 0.59 C ATOM 0 H LEU A 14 -3.427 4.703 0.501 1.00 0.51 H new ATOM 0 HA LEU A 14 -1.045 6.140 1.490 1.00 0.47 H new ATOM 0 HB2 LEU A 14 -1.739 3.567 0.568 1.00 0.44 H new ATOM 0 HB3 LEU A 14 -0.843 4.234 -0.782 1.00 0.44 H new ATOM 0 HG LEU A 14 0.937 3.402 0.427 1.00 0.46 H new ATOM 0 HD11 LEU A 14 2.033 5.126 1.807 1.00 0.49 H new ATOM 0 HD12 LEU A 14 1.343 5.819 0.320 1.00 0.49 H new ATOM 0 HD13 LEU A 14 0.508 6.041 1.876 1.00 0.49 H new ATOM 0 HD21 LEU A 14 0.925 3.219 2.926 1.00 0.59 H new ATOM 0 HD22 LEU A 14 -0.630 4.082 2.970 1.00 0.59 H new ATOM 0 HD23 LEU A 14 -0.528 2.472 2.220 1.00 0.59 H new ATOM 219 N ALA A 15 -2.197 6.725 -1.525 1.00 0.42 N ATOM 220 CA ALA A 15 -1.980 7.658 -2.685 1.00 0.41 C ATOM 221 C ALA A 15 -1.569 9.045 -2.168 1.00 0.44 C ATOM 222 O ALA A 15 -0.589 9.621 -2.612 1.00 0.45 O ATOM 223 CB ALA A 15 -3.326 7.731 -3.414 1.00 0.44 C ATOM 0 H ALA A 15 -3.052 6.171 -1.565 1.00 0.42 H new ATOM 0 HA ALA A 15 -1.188 7.311 -3.348 1.00 0.41 H new ATOM 0 HB1 ALA A 15 -3.239 8.396 -4.273 1.00 0.44 H new ATOM 0 HB2 ALA A 15 -3.610 6.735 -3.754 1.00 0.44 H new ATOM 0 HB3 ALA A 15 -4.088 8.114 -2.734 1.00 0.44 H new ATOM 229 N ARG A 16 -2.302 9.568 -1.213 1.00 0.49 N ATOM 230 CA ARG A 16 -1.958 10.905 -0.636 1.00 0.55 C ATOM 231 C ARG A 16 -0.666 10.803 0.197 1.00 0.53 C ATOM 232 O ARG A 16 0.164 11.694 0.176 1.00 0.55 O ATOM 233 CB ARG A 16 -3.184 11.289 0.226 1.00 0.62 C ATOM 234 CG ARG A 16 -2.768 11.752 1.631 1.00 0.67 C ATOM 235 CD ARG A 16 -3.014 10.622 2.638 1.00 0.74 C ATOM 236 NE ARG A 16 -2.887 11.263 3.977 1.00 0.98 N ATOM 237 CZ ARG A 16 -2.330 10.612 4.964 1.00 1.11 C ATOM 238 NH1 ARG A 16 -1.027 10.590 5.079 1.00 1.63 N ATOM 239 NH2 ARG A 16 -3.077 9.986 5.838 1.00 1.45 N ATOM 0 H ARG A 16 -3.126 9.124 -0.808 1.00 0.49 H new ATOM 0 HA ARG A 16 -1.762 11.663 -1.395 1.00 0.55 H new ATOM 0 HB2 ARG A 16 -3.742 12.084 -0.269 1.00 0.62 H new ATOM 0 HB3 ARG A 16 -3.854 10.433 0.308 1.00 0.62 H new ATOM 0 HG2 ARG A 16 -1.715 12.034 1.635 1.00 0.67 H new ATOM 0 HG3 ARG A 16 -3.336 12.637 1.916 1.00 0.67 H new ATOM 0 HD2 ARG A 16 -4.002 10.182 2.503 1.00 0.74 H new ATOM 0 HD3 ARG A 16 -2.288 9.819 2.515 1.00 0.74 H new ATOM 0 HE ARG A 16 -3.235 12.211 4.123 1.00 0.98 H new ATOM 0 HH11 ARG A 16 -0.447 11.081 4.399 1.00 1.63 H new ATOM 0 HH12 ARG A 16 -0.591 10.082 5.849 1.00 1.63 H new ATOM 0 HH21 ARG A 16 -4.093 10.007 5.748 1.00 1.45 H new ATOM 0 HH22 ARG A 16 -2.643 9.478 6.609 1.00 1.45 H new ATOM 253 N SER A 17 -0.488 9.725 0.927 1.00 0.53 N ATOM 254 CA SER A 17 0.750 9.573 1.757 1.00 0.52 C ATOM 255 C SER A 17 1.969 9.236 0.879 1.00 0.46 C ATOM 256 O SER A 17 3.079 9.612 1.194 1.00 0.52 O ATOM 257 CB SER A 17 0.447 8.423 2.722 1.00 0.56 C ATOM 258 OG SER A 17 1.027 8.709 3.988 1.00 0.92 O ATOM 0 H SER A 17 -1.145 8.947 0.983 1.00 0.53 H new ATOM 0 HA SER A 17 0.997 10.496 2.282 1.00 0.52 H new ATOM 0 HB2 SER A 17 -0.630 8.292 2.824 1.00 0.56 H new ATOM 0 HB3 SER A 17 0.846 7.488 2.329 1.00 0.56 H new ATOM 0 HG SER A 17 0.834 7.976 4.609 1.00 0.92 H new ATOM 264 N PHE A 18 1.770 8.535 -0.215 1.00 0.40 N ATOM 265 CA PHE A 18 2.908 8.168 -1.122 1.00 0.34 C ATOM 266 C PHE A 18 3.672 9.426 -1.544 1.00 0.34 C ATOM 267 O PHE A 18 4.874 9.523 -1.371 1.00 0.35 O ATOM 268 CB PHE A 18 2.259 7.522 -2.351 1.00 0.32 C ATOM 269 CG PHE A 18 2.322 6.018 -2.237 1.00 0.30 C ATOM 270 CD1 PHE A 18 3.560 5.362 -2.218 1.00 0.32 C ATOM 271 CD2 PHE A 18 1.141 5.279 -2.154 1.00 0.32 C ATOM 272 CE1 PHE A 18 3.610 3.966 -2.113 1.00 0.33 C ATOM 273 CE2 PHE A 18 1.192 3.888 -2.049 1.00 0.33 C ATOM 274 CZ PHE A 18 2.420 3.231 -2.029 1.00 0.32 C ATOM 0 H PHE A 18 0.857 8.198 -0.521 1.00 0.40 H new ATOM 0 HA PHE A 18 3.616 7.500 -0.632 1.00 0.34 H new ATOM 0 HB2 PHE A 18 1.222 7.845 -2.437 1.00 0.32 H new ATOM 0 HB3 PHE A 18 2.771 7.848 -3.256 1.00 0.32 H new ATOM 0 HD1 PHE A 18 4.475 5.932 -2.284 1.00 0.32 H new ATOM 0 HD2 PHE A 18 0.186 5.784 -2.171 1.00 0.32 H new ATOM 0 HE1 PHE A 18 4.563 3.458 -2.097 1.00 0.33 H new ATOM 0 HE2 PHE A 18 0.276 3.319 -1.983 1.00 0.33 H new ATOM 0 HZ PHE A 18 2.455 2.155 -1.949 1.00 0.32 H new ATOM 284 N ALA A 19 2.972 10.394 -2.093 1.00 0.37 N ATOM 285 CA ALA A 19 3.641 11.662 -2.524 1.00 0.39 C ATOM 286 C ALA A 19 4.240 12.384 -1.305 1.00 0.42 C ATOM 287 O ALA A 19 5.274 13.019 -1.398 1.00 0.47 O ATOM 288 CB ALA A 19 2.532 12.508 -3.150 1.00 0.42 C ATOM 0 H ALA A 19 1.966 10.359 -2.260 1.00 0.37 H new ATOM 0 HA ALA A 19 4.457 11.479 -3.223 1.00 0.39 H new ATOM 0 HB1 ALA A 19 2.947 13.457 -3.491 1.00 0.42 H new ATOM 0 HB2 ALA A 19 2.102 11.974 -3.997 1.00 0.42 H new ATOM 0 HB3 ALA A 19 1.756 12.697 -2.408 1.00 0.42 H new ATOM 294 N ARG A 20 3.595 12.284 -0.162 1.00 0.45 N ATOM 295 CA ARG A 20 4.115 12.957 1.073 1.00 0.49 C ATOM 296 C ARG A 20 5.362 12.233 1.601 1.00 0.45 C ATOM 297 O ARG A 20 6.318 12.861 2.018 1.00 0.46 O ATOM 298 CB ARG A 20 2.973 12.867 2.090 1.00 0.57 C ATOM 299 CG ARG A 20 3.275 13.790 3.274 1.00 0.67 C ATOM 300 CD ARG A 20 2.181 13.641 4.333 1.00 1.00 C ATOM 301 NE ARG A 20 1.686 15.026 4.573 1.00 1.68 N ATOM 302 CZ ARG A 20 0.573 15.428 4.018 1.00 2.51 C ATOM 303 NH1 ARG A 20 -0.568 15.198 4.612 1.00 3.02 N ATOM 304 NH2 ARG A 20 0.602 16.054 2.867 1.00 3.22 N ATOM 0 H ARG A 20 2.728 11.763 -0.033 1.00 0.45 H new ATOM 0 HA ARG A 20 4.410 13.988 0.879 1.00 0.49 H new ATOM 0 HB2 ARG A 20 2.031 13.153 1.622 1.00 0.57 H new ATOM 0 HB3 ARG A 20 2.858 11.839 2.435 1.00 0.57 H new ATOM 0 HG2 ARG A 20 4.246 13.542 3.703 1.00 0.67 H new ATOM 0 HG3 ARG A 20 3.330 14.825 2.937 1.00 0.67 H new ATOM 0 HD2 ARG A 20 1.379 12.990 3.984 1.00 1.00 H new ATOM 0 HD3 ARG A 20 2.575 13.198 5.248 1.00 1.00 H new ATOM 0 HE ARG A 20 2.216 15.660 5.171 1.00 1.68 H new ATOM 0 HH11 ARG A 20 -0.588 14.706 5.505 1.00 3.02 H new ATOM 0 HH12 ARG A 20 -1.439 15.510 4.182 1.00 3.02 H new ATOM 0 HH21 ARG A 20 1.494 16.228 2.403 1.00 3.22 H new ATOM 0 HH22 ARG A 20 -0.267 16.367 2.435 1.00 3.22 H new ATOM 318 N MET A 21 5.358 10.920 1.583 1.00 0.44 N ATOM 319 CA MET A 21 6.541 10.144 2.079 1.00 0.42 C ATOM 320 C MET A 21 7.781 10.445 1.220 1.00 0.39 C ATOM 321 O MET A 21 8.902 10.272 1.660 1.00 0.43 O ATOM 322 CB MET A 21 6.143 8.670 1.944 1.00 0.45 C ATOM 323 CG MET A 21 4.999 8.349 2.916 1.00 0.55 C ATOM 324 SD MET A 21 5.527 7.057 4.070 1.00 0.73 S ATOM 325 CE MET A 21 3.889 6.636 4.717 1.00 1.49 C ATOM 0 H MET A 21 4.583 10.350 1.245 1.00 0.44 H new ATOM 0 HA MET A 21 6.796 10.405 3.106 1.00 0.42 H new ATOM 0 HB2 MET A 21 5.832 8.460 0.920 1.00 0.45 H new ATOM 0 HB3 MET A 21 7.001 8.031 2.154 1.00 0.45 H new ATOM 0 HG2 MET A 21 4.712 9.246 3.465 1.00 0.55 H new ATOM 0 HG3 MET A 21 4.120 8.019 2.363 1.00 0.55 H new ATOM 0 HE1 MET A 21 3.984 5.843 5.459 1.00 1.49 H new ATOM 0 HE2 MET A 21 3.444 7.516 5.181 1.00 1.49 H new ATOM 0 HE3 MET A 21 3.252 6.295 3.901 1.00 1.49 H new ATOM 335 N HIS A 22 7.585 10.900 0.002 1.00 0.36 N ATOM 336 CA HIS A 22 8.744 11.226 -0.887 1.00 0.36 C ATOM 337 C HIS A 22 9.640 12.285 -0.229 1.00 0.40 C ATOM 338 O HIS A 22 10.852 12.201 -0.284 1.00 0.49 O ATOM 339 CB HIS A 22 8.116 11.774 -2.171 1.00 0.41 C ATOM 340 CG HIS A 22 9.065 11.579 -3.320 1.00 0.39 C ATOM 341 ND1 HIS A 22 9.123 10.398 -4.043 1.00 0.49 N ATOM 342 CD2 HIS A 22 10.000 12.411 -3.886 1.00 0.54 C ATOM 343 CE1 HIS A 22 10.062 10.550 -4.994 1.00 0.56 C ATOM 344 NE2 HIS A 22 10.628 11.759 -4.942 1.00 0.60 N ATOM 0 H HIS A 22 6.667 11.059 -0.414 1.00 0.36 H new ATOM 0 HA HIS A 22 9.373 10.357 -1.079 1.00 0.36 H new ATOM 0 HB2 HIS A 22 7.174 11.264 -2.374 1.00 0.41 H new ATOM 0 HB3 HIS A 22 7.886 12.833 -2.052 1.00 0.41 H new ATOM 0 HD2 HIS A 22 10.215 13.418 -3.561 1.00 0.54 H new ATOM 0 HE1 HIS A 22 10.326 9.788 -5.712 1.00 0.56 H new ATOM 0 HE2 HIS A 22 11.363 12.125 -5.547 1.00 0.60 H new ATOM 352 N ALA A 23 9.049 13.271 0.400 1.00 0.42 N ATOM 353 CA ALA A 23 9.859 14.333 1.072 1.00 0.48 C ATOM 354 C ALA A 23 10.217 13.911 2.505 1.00 0.48 C ATOM 355 O ALA A 23 11.259 14.269 3.018 1.00 0.65 O ATOM 356 CB ALA A 23 8.958 15.569 1.089 1.00 0.56 C ATOM 0 H ALA A 23 8.038 13.386 0.477 1.00 0.42 H new ATOM 0 HA ALA A 23 10.800 14.518 0.554 1.00 0.48 H new ATOM 0 HB1 ALA A 23 9.483 16.395 1.568 1.00 0.56 H new ATOM 0 HB2 ALA A 23 8.701 15.846 0.067 1.00 0.56 H new ATOM 0 HB3 ALA A 23 8.047 15.347 1.644 1.00 0.56 H new ATOM 362 N GLU A 24 9.359 13.156 3.156 1.00 0.45 N ATOM 363 CA GLU A 24 9.651 12.717 4.559 1.00 0.50 C ATOM 364 C GLU A 24 10.754 11.646 4.585 1.00 0.50 C ATOM 365 O GLU A 24 11.475 11.519 5.557 1.00 0.58 O ATOM 366 CB GLU A 24 8.337 12.118 5.069 1.00 0.53 C ATOM 367 CG GLU A 24 7.333 13.235 5.370 1.00 0.60 C ATOM 368 CD GLU A 24 6.044 12.627 5.933 1.00 0.67 C ATOM 369 OE1 GLU A 24 5.386 11.899 5.205 1.00 0.81 O ATOM 370 OE2 GLU A 24 5.736 12.901 7.080 1.00 0.85 O ATOM 0 H GLU A 24 8.472 12.826 2.776 1.00 0.45 H new ATOM 0 HA GLU A 24 10.002 13.548 5.172 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.924 11.438 4.324 1.00 0.53 H new ATOM 0 HB3 GLU A 24 8.521 11.531 5.969 1.00 0.53 H new ATOM 0 HG2 GLU A 24 7.759 13.938 6.086 1.00 0.60 H new ATOM 0 HG3 GLU A 24 7.116 13.797 4.462 1.00 0.60 H new ATOM 649 N THR A 43 6.153 5.994 -15.064 1.00 0.34 N ATOM 650 CA THR A 43 6.903 7.221 -14.645 1.00 0.32 C ATOM 651 C THR A 43 6.781 7.426 -13.126 1.00 0.27 C ATOM 652 O THR A 43 7.693 7.923 -12.485 1.00 0.27 O ATOM 653 CB THR A 43 6.261 8.387 -15.420 1.00 0.42 C ATOM 654 OG1 THR A 43 7.050 9.555 -15.246 1.00 0.76 O ATOM 655 CG2 THR A 43 4.840 8.652 -14.912 1.00 0.52 C ATOM 0 HA THR A 43 7.968 7.145 -14.864 1.00 0.32 H new ATOM 0 HB THR A 43 6.211 8.124 -16.477 1.00 0.42 H new ATOM 0 HG1 THR A 43 6.646 10.299 -15.739 1.00 0.76 H new ATOM 0 HG21 THR A 43 4.402 9.479 -15.471 1.00 0.52 H new ATOM 0 HG22 THR A 43 4.232 7.758 -15.050 1.00 0.52 H new ATOM 0 HG23 THR A 43 4.874 8.908 -13.853 1.00 0.52 H new ATOM 663 N TRP A 44 5.666 7.035 -12.545 1.00 0.25 N ATOM 664 CA TRP A 44 5.491 7.197 -11.070 1.00 0.23 C ATOM 665 C TRP A 44 6.577 6.416 -10.322 1.00 0.21 C ATOM 666 O TRP A 44 7.261 6.963 -9.482 1.00 0.25 O ATOM 667 CB TRP A 44 4.096 6.642 -10.752 1.00 0.26 C ATOM 668 CG TRP A 44 3.973 6.400 -9.276 1.00 0.26 C ATOM 669 CD1 TRP A 44 4.250 5.226 -8.666 1.00 0.29 C ATOM 670 CD2 TRP A 44 3.565 7.322 -8.221 1.00 0.26 C ATOM 671 NE1 TRP A 44 4.035 5.365 -7.308 1.00 0.30 N ATOM 672 CE2 TRP A 44 3.613 6.637 -6.983 1.00 0.29 C ATOM 673 CE3 TRP A 44 3.163 8.672 -8.215 1.00 0.30 C ATOM 674 CZ2 TRP A 44 3.272 7.265 -5.785 1.00 0.33 C ATOM 675 CZ3 TRP A 44 2.820 9.306 -7.008 1.00 0.35 C ATOM 676 CH2 TRP A 44 2.877 8.604 -5.796 1.00 0.36 C ATOM 0 H TRP A 44 4.875 6.613 -13.031 1.00 0.25 H new ATOM 0 HA TRP A 44 5.580 8.238 -10.760 1.00 0.23 H new ATOM 0 HB2 TRP A 44 3.331 7.345 -11.080 1.00 0.26 H new ATOM 0 HB3 TRP A 44 3.930 5.713 -11.298 1.00 0.26 H new ATOM 0 HD1 TRP A 44 4.585 4.326 -9.160 1.00 0.29 H new ATOM 0 HE1 TRP A 44 4.172 4.617 -6.628 1.00 0.30 H new ATOM 0 HE3 TRP A 44 3.118 9.223 -9.143 1.00 0.30 H new ATOM 0 HZ2 TRP A 44 3.313 6.719 -4.854 1.00 0.33 H new ATOM 0 HZ3 TRP A 44 2.511 10.341 -7.015 1.00 0.35 H new ATOM 0 HH2 TRP A 44 2.616 9.098 -4.872 1.00 0.36 H new ATOM 687 N PHE A 45 6.744 5.145 -10.617 1.00 0.22 N ATOM 688 CA PHE A 45 7.794 4.359 -9.899 1.00 0.22 C ATOM 689 C PHE A 45 9.197 4.780 -10.344 1.00 0.22 C ATOM 690 O PHE A 45 10.149 4.515 -9.659 1.00 0.27 O ATOM 691 CB PHE A 45 7.555 2.878 -10.220 1.00 0.25 C ATOM 692 CG PHE A 45 8.034 2.016 -9.053 1.00 0.25 C ATOM 693 CD1 PHE A 45 8.724 2.595 -7.970 1.00 0.28 C ATOM 694 CD2 PHE A 45 7.776 0.639 -9.048 1.00 0.26 C ATOM 695 CE1 PHE A 45 9.148 1.801 -6.900 1.00 0.30 C ATOM 696 CE2 PHE A 45 8.197 -0.152 -7.970 1.00 0.29 C ATOM 697 CZ PHE A 45 8.882 0.431 -6.897 1.00 0.30 C ATOM 0 H PHE A 45 6.207 4.628 -11.313 1.00 0.22 H new ATOM 0 HA PHE A 45 7.730 4.539 -8.826 1.00 0.22 H new ATOM 0 HB2 PHE A 45 6.495 2.702 -10.404 1.00 0.25 H new ATOM 0 HB3 PHE A 45 8.087 2.603 -11.131 1.00 0.25 H new ATOM 0 HD1 PHE A 45 8.926 3.656 -7.966 1.00 0.28 H new ATOM 0 HD2 PHE A 45 7.252 0.186 -9.876 1.00 0.26 H new ATOM 0 HE1 PHE A 45 9.682 2.248 -6.075 1.00 0.30 H new ATOM 0 HE2 PHE A 45 7.993 -1.213 -7.967 1.00 0.29 H new ATOM 0 HZ PHE A 45 9.205 -0.180 -6.067 1.00 0.30 H new ATOM 707 N CYS A 46 9.348 5.438 -11.469 1.00 0.23 N ATOM 708 CA CYS A 46 10.724 5.864 -11.883 1.00 0.24 C ATOM 709 C CYS A 46 11.338 6.712 -10.756 1.00 0.22 C ATOM 710 O CYS A 46 12.360 6.363 -10.177 1.00 0.24 O ATOM 711 CB CYS A 46 10.536 6.695 -13.157 1.00 0.27 C ATOM 712 SG CYS A 46 11.738 6.170 -14.406 1.00 0.95 S ATOM 0 H CYS A 46 8.595 5.695 -12.108 1.00 0.23 H new ATOM 0 HA CYS A 46 11.391 5.022 -12.068 1.00 0.24 H new ATOM 0 HB2 CYS A 46 9.522 6.571 -13.538 1.00 0.27 H new ATOM 0 HB3 CYS A 46 10.666 7.754 -12.935 1.00 0.27 H new ATOM 0 HG CYS A 46 11.576 6.874 -15.487 1.00 0.95 H new ATOM 718 N ALA A 47 10.693 7.802 -10.417 1.00 0.21 N ATOM 719 CA ALA A 47 11.204 8.667 -9.309 1.00 0.22 C ATOM 720 C ALA A 47 10.923 8.010 -7.947 1.00 0.22 C ATOM 721 O ALA A 47 11.578 8.304 -6.966 1.00 0.26 O ATOM 722 CB ALA A 47 10.433 9.983 -9.436 1.00 0.27 C ATOM 0 H ALA A 47 9.835 8.130 -10.860 1.00 0.21 H new ATOM 0 HA ALA A 47 12.281 8.820 -9.374 1.00 0.22 H new ATOM 0 HB1 ALA A 47 10.755 10.670 -8.654 1.00 0.27 H new ATOM 0 HB2 ALA A 47 10.629 10.427 -10.412 1.00 0.27 H new ATOM 0 HB3 ALA A 47 9.365 9.790 -9.333 1.00 0.27 H new ATOM 728 N ARG A 48 9.961 7.114 -7.884 1.00 0.22 N ATOM 729 CA ARG A 48 9.645 6.431 -6.589 1.00 0.24 C ATOM 730 C ARG A 48 10.528 5.185 -6.407 1.00 0.25 C ATOM 731 O ARG A 48 10.621 4.636 -5.327 1.00 0.31 O ATOM 732 CB ARG A 48 8.168 6.031 -6.694 1.00 0.28 C ATOM 733 CG ARG A 48 7.280 7.125 -6.085 1.00 0.32 C ATOM 734 CD ARG A 48 7.564 8.468 -6.764 1.00 0.45 C ATOM 735 NE ARG A 48 6.319 9.263 -6.579 1.00 0.37 N ATOM 736 CZ ARG A 48 6.266 10.194 -5.666 1.00 0.77 C ATOM 737 NH1 ARG A 48 6.032 9.874 -4.422 1.00 1.31 N ATOM 738 NH2 ARG A 48 6.447 11.445 -5.999 1.00 1.20 N ATOM 0 H ARG A 48 9.383 6.828 -8.674 1.00 0.22 H new ATOM 0 HA ARG A 48 9.832 7.078 -5.732 1.00 0.24 H new ATOM 0 HB2 ARG A 48 7.899 5.873 -7.739 1.00 0.28 H new ATOM 0 HB3 ARG A 48 8.001 5.086 -6.176 1.00 0.28 H new ATOM 0 HG2 ARG A 48 6.229 6.862 -6.207 1.00 0.32 H new ATOM 0 HG3 ARG A 48 7.467 7.203 -5.014 1.00 0.32 H new ATOM 0 HD2 ARG A 48 8.421 8.966 -6.311 1.00 0.45 H new ATOM 0 HD3 ARG A 48 7.794 8.335 -7.821 1.00 0.45 H new ATOM 0 HE ARG A 48 5.506 9.080 -7.167 1.00 0.37 H new ATOM 0 HH11 ARG A 48 5.891 8.897 -4.165 1.00 1.31 H new ATOM 0 HH12 ARG A 48 5.990 10.601 -3.708 1.00 1.31 H new ATOM 0 HH21 ARG A 48 6.629 11.693 -6.972 1.00 1.20 H new ATOM 0 HH22 ARG A 48 6.406 12.174 -5.286 1.00 1.20 H new ATOM 752 N TYR A 49 11.188 4.752 -7.454 1.00 0.24 N ATOM 753 CA TYR A 49 12.082 3.562 -7.359 1.00 0.26 C ATOM 754 C TYR A 49 13.314 3.964 -6.571 1.00 0.27 C ATOM 755 O TYR A 49 13.649 3.381 -5.559 1.00 0.32 O ATOM 756 CB TYR A 49 12.493 3.251 -8.801 1.00 0.27 C ATOM 757 CG TYR A 49 11.821 1.988 -9.292 1.00 0.31 C ATOM 758 CD1 TYR A 49 11.895 0.814 -8.535 1.00 0.36 C ATOM 759 CD2 TYR A 49 11.136 1.990 -10.514 1.00 0.34 C ATOM 760 CE1 TYR A 49 11.285 -0.357 -8.998 1.00 0.41 C ATOM 761 CE2 TYR A 49 10.526 0.820 -10.977 1.00 0.40 C ATOM 762 CZ TYR A 49 10.600 -0.355 -10.219 1.00 0.43 C ATOM 763 OH TYR A 49 9.997 -1.510 -10.675 1.00 0.50 O ATOM 0 H TYR A 49 11.143 5.179 -8.379 1.00 0.24 H new ATOM 0 HA TYR A 49 11.605 2.709 -6.877 1.00 0.26 H new ATOM 0 HB2 TYR A 49 12.225 4.086 -9.448 1.00 0.27 H new ATOM 0 HB3 TYR A 49 13.576 3.138 -8.859 1.00 0.27 H new ATOM 0 HD1 TYR A 49 12.423 0.811 -7.593 1.00 0.36 H new ATOM 0 HD2 TYR A 49 11.079 2.896 -11.099 1.00 0.34 H new ATOM 0 HE1 TYR A 49 11.343 -1.263 -8.413 1.00 0.41 H new ATOM 0 HE2 TYR A 49 9.998 0.823 -11.919 1.00 0.40 H new ATOM 0 HH TYR A 49 9.564 -1.335 -11.537 1.00 0.50 H new ATOM 773 N ALA A 50 13.973 4.984 -7.047 1.00 0.25 N ATOM 774 CA ALA A 50 15.189 5.494 -6.364 1.00 0.26 C ATOM 775 C ALA A 50 14.824 6.039 -4.986 1.00 0.26 C ATOM 776 O ALA A 50 15.498 5.783 -4.008 1.00 0.29 O ATOM 777 CB ALA A 50 15.653 6.620 -7.262 1.00 0.28 C ATOM 0 H ALA A 50 13.714 5.491 -7.893 1.00 0.25 H new ATOM 0 HA ALA A 50 15.949 4.728 -6.212 1.00 0.26 H new ATOM 0 HB1 ALA A 50 16.554 7.070 -6.845 1.00 0.28 H new ATOM 0 HB2 ALA A 50 15.869 6.227 -8.256 1.00 0.28 H new ATOM 0 HB3 ALA A 50 14.870 7.375 -7.333 1.00 0.28 H new ATOM 783 N TRP A 51 13.749 6.784 -4.909 1.00 0.25 N ATOM 784 CA TRP A 51 13.311 7.347 -3.603 1.00 0.25 C ATOM 785 C TRP A 51 13.123 6.203 -2.604 1.00 0.26 C ATOM 786 O TRP A 51 13.762 6.169 -1.577 1.00 0.28 O ATOM 787 CB TRP A 51 11.989 8.053 -3.913 1.00 0.27 C ATOM 788 CG TRP A 51 11.095 8.067 -2.706 1.00 0.27 C ATOM 789 CD1 TRP A 51 11.336 8.731 -1.551 1.00 0.30 C ATOM 790 CD2 TRP A 51 9.823 7.384 -2.524 1.00 0.29 C ATOM 791 NE1 TRP A 51 10.287 8.497 -0.675 1.00 0.31 N ATOM 792 CE2 TRP A 51 9.327 7.676 -1.234 1.00 0.29 C ATOM 793 CE3 TRP A 51 9.057 6.549 -3.352 1.00 0.35 C ATOM 794 CZ2 TRP A 51 8.109 7.154 -0.785 1.00 0.32 C ATOM 795 CZ3 TRP A 51 7.838 6.025 -2.906 1.00 0.40 C ATOM 796 CH2 TRP A 51 7.365 6.327 -1.627 1.00 0.38 C ATOM 0 H TRP A 51 13.155 7.025 -5.702 1.00 0.25 H new ATOM 0 HA TRP A 51 14.029 8.037 -3.160 1.00 0.25 H new ATOM 0 HB2 TRP A 51 12.185 9.075 -4.238 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.486 7.547 -4.737 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.202 9.342 -1.346 1.00 0.30 H new ATOM 0 HE1 TRP A 51 10.231 8.884 0.267 1.00 0.31 H new ATOM 0 HE3 TRP A 51 9.412 6.308 -4.343 1.00 0.35 H new ATOM 0 HZ2 TRP A 51 7.748 7.389 0.205 1.00 0.32 H new ATOM 0 HZ3 TRP A 51 7.260 5.384 -3.555 1.00 0.40 H new ATOM 0 HH2 TRP A 51 6.423 5.920 -1.290 1.00 0.38 H new ATOM 807 N TYR A 52 12.266 5.259 -2.913 1.00 0.28 N ATOM 808 CA TYR A 52 12.053 4.105 -1.987 1.00 0.29 C ATOM 809 C TYR A 52 13.382 3.388 -1.728 1.00 0.31 C ATOM 810 O TYR A 52 13.627 2.888 -0.650 1.00 0.36 O ATOM 811 CB TYR A 52 11.077 3.173 -2.712 1.00 0.33 C ATOM 812 CG TYR A 52 10.814 1.961 -1.850 1.00 0.35 C ATOM 813 CD1 TYR A 52 9.894 2.040 -0.800 1.00 0.42 C ATOM 814 CD2 TYR A 52 11.497 0.764 -2.097 1.00 0.45 C ATOM 815 CE1 TYR A 52 9.653 0.922 0.005 1.00 0.46 C ATOM 816 CE2 TYR A 52 11.254 -0.356 -1.291 1.00 0.50 C ATOM 817 CZ TYR A 52 10.333 -0.276 -0.240 1.00 0.46 C ATOM 818 OH TYR A 52 10.095 -1.380 0.554 1.00 0.54 O ATOM 0 H TYR A 52 11.706 5.239 -3.765 1.00 0.28 H new ATOM 0 HA TYR A 52 11.663 4.424 -1.020 1.00 0.29 H new ATOM 0 HB2 TYR A 52 10.143 3.695 -2.920 1.00 0.33 H new ATOM 0 HB3 TYR A 52 11.492 2.868 -3.672 1.00 0.33 H new ATOM 0 HD1 TYR A 52 9.369 2.965 -0.611 1.00 0.42 H new ATOM 0 HD2 TYR A 52 12.209 0.704 -2.907 1.00 0.45 H new ATOM 0 HE1 TYR A 52 8.942 0.983 0.816 1.00 0.46 H new ATOM 0 HE2 TYR A 52 11.778 -1.281 -1.481 1.00 0.50 H new ATOM 0 HH TYR A 52 10.648 -2.129 0.248 1.00 0.54 H new ATOM 828 N CYS A 53 14.238 3.337 -2.715 1.00 0.30 N ATOM 829 CA CYS A 53 15.554 2.655 -2.543 1.00 0.33 C ATOM 830 C CYS A 53 16.402 3.355 -1.468 1.00 0.33 C ATOM 831 O CYS A 53 16.974 2.707 -0.610 1.00 0.37 O ATOM 832 CB CYS A 53 16.213 2.751 -3.922 1.00 0.35 C ATOM 833 SG CYS A 53 17.776 1.840 -3.915 1.00 0.46 S ATOM 0 H CYS A 53 14.080 3.741 -3.638 1.00 0.30 H new ATOM 0 HA CYS A 53 15.448 1.623 -2.208 1.00 0.33 H new ATOM 0 HB2 CYS A 53 15.547 2.344 -4.683 1.00 0.35 H new ATOM 0 HB3 CYS A 53 16.391 3.795 -4.179 1.00 0.35 H new ATOM 0 HG CYS A 53 18.331 1.922 -5.088 1.00 0.46 H new ATOM 839 N GLN A 54 16.496 4.664 -1.508 1.00 0.33 N ATOM 840 CA GLN A 54 17.322 5.391 -0.485 1.00 0.35 C ATOM 841 C GLN A 54 16.554 5.601 0.836 1.00 0.35 C ATOM 842 O GLN A 54 17.154 5.656 1.894 1.00 0.38 O ATOM 843 CB GLN A 54 17.693 6.734 -1.136 1.00 0.38 C ATOM 844 CG GLN A 54 16.445 7.602 -1.336 1.00 0.36 C ATOM 845 CD GLN A 54 16.549 8.872 -0.483 1.00 0.43 C ATOM 846 OE1 GLN A 54 16.966 8.790 0.753 1.00 0.60 O flip ATOM 847 NE2 GLN A 54 16.244 9.952 -0.947 1.00 0.49 N flip ATOM 0 H GLN A 54 16.040 5.259 -2.200 1.00 0.33 H new ATOM 0 HA GLN A 54 18.206 4.815 -0.213 1.00 0.35 H new ATOM 0 HB2 GLN A 54 18.412 7.261 -0.509 1.00 0.38 H new ATOM 0 HB3 GLN A 54 18.177 6.557 -2.097 1.00 0.38 H new ATOM 0 HG2 GLN A 54 16.341 7.868 -2.388 1.00 0.36 H new ATOM 0 HG3 GLN A 54 15.553 7.040 -1.060 1.00 0.36 H new ATOM 0 HE21 GLN A 54 15.918 10.019 -1.911 1.00 0.49 H new ATOM 0 HE22 GLN A 54 16.314 10.792 -0.372 1.00 0.49 H new ATOM 856 N GLN A 55 15.247 5.728 0.799 1.00 0.33 N ATOM 857 CA GLN A 55 14.490 5.944 2.078 1.00 0.34 C ATOM 858 C GLN A 55 14.261 4.620 2.823 1.00 0.33 C ATOM 859 O GLN A 55 14.296 4.588 4.036 1.00 0.36 O ATOM 860 CB GLN A 55 13.149 6.595 1.701 1.00 0.35 C ATOM 861 CG GLN A 55 12.403 5.748 0.666 1.00 0.33 C ATOM 862 CD GLN A 55 11.254 4.997 1.333 1.00 0.38 C ATOM 863 OE1 GLN A 55 11.392 4.506 2.434 1.00 0.46 O ATOM 864 NE2 GLN A 55 10.119 4.880 0.704 1.00 0.40 N ATOM 0 H GLN A 55 14.678 5.692 -0.047 1.00 0.33 H new ATOM 0 HA GLN A 55 15.059 6.585 2.751 1.00 0.34 H new ATOM 0 HB2 GLN A 55 12.533 6.712 2.593 1.00 0.35 H new ATOM 0 HB3 GLN A 55 13.325 7.594 1.301 1.00 0.35 H new ATOM 0 HG2 GLN A 55 12.018 6.387 -0.129 1.00 0.33 H new ATOM 0 HG3 GLN A 55 13.089 5.040 0.201 1.00 0.33 H new ATOM 0 HE21 GLN A 55 10.004 5.293 -0.221 1.00 0.40 H new ATOM 0 HE22 GLN A 55 9.346 4.375 1.137 1.00 0.40 H new