USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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= 0.0146 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.52) 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 : amide:sc= -0.928 K(o=-0.93,f=-0.027) USER MOD Single : A 55 GLN : amide:sc= -1.95! C(o=-1.9!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.378 1.743 -2.071 1.00 0.32 N ATOM 149 CA PHE A 11 -3.795 2.736 -3.032 1.00 0.32 C ATOM 150 C PHE A 11 -4.383 4.137 -2.811 1.00 0.33 C ATOM 151 O PHE A 11 -3.681 5.123 -2.891 1.00 0.38 O ATOM 152 CB PHE A 11 -4.178 2.214 -4.422 1.00 0.38 C ATOM 153 CG PHE A 11 -3.261 2.811 -5.467 1.00 0.34 C ATOM 154 CD1 PHE A 11 -3.311 4.183 -5.748 1.00 0.39 C ATOM 155 CD2 PHE A 11 -2.364 1.990 -6.157 1.00 0.39 C ATOM 156 CE1 PHE A 11 -2.463 4.730 -6.717 1.00 0.41 C ATOM 157 CE2 PHE A 11 -1.518 2.537 -7.127 1.00 0.41 C ATOM 158 CZ PHE A 11 -1.567 3.907 -7.408 1.00 0.39 C ATOM 0 HA PHE A 11 -2.717 2.831 -2.903 1.00 0.32 H new ATOM 0 HB2 PHE A 11 -4.109 1.126 -4.443 1.00 0.38 H new ATOM 0 HB3 PHE A 11 -5.213 2.472 -4.644 1.00 0.38 H new ATOM 0 HD1 PHE A 11 -4.004 4.818 -5.216 1.00 0.39 H new ATOM 0 HD2 PHE A 11 -2.324 0.933 -5.941 1.00 0.39 H new ATOM 0 HE1 PHE A 11 -2.500 5.788 -6.932 1.00 0.41 H new ATOM 0 HE2 PHE A 11 -0.826 1.901 -7.660 1.00 0.41 H new ATOM 0 HZ PHE A 11 -0.914 4.329 -8.158 1.00 0.39 H new ATOM 168 N ASP A 12 -5.663 4.232 -2.548 1.00 0.38 N ATOM 169 CA ASP A 12 -6.297 5.573 -2.338 1.00 0.44 C ATOM 170 C ASP A 12 -5.697 6.288 -1.118 1.00 0.40 C ATOM 171 O ASP A 12 -5.154 7.371 -1.235 1.00 0.41 O ATOM 172 CB ASP A 12 -7.786 5.282 -2.114 1.00 0.53 C ATOM 173 CG ASP A 12 -8.622 6.427 -2.692 1.00 1.15 C ATOM 174 OD1 ASP A 12 -8.977 6.346 -3.856 1.00 1.56 O ATOM 175 OD2 ASP A 12 -8.892 7.365 -1.960 1.00 1.72 O ATOM 0 H ASP A 12 -6.298 3.438 -2.469 1.00 0.38 H new ATOM 0 HA ASP A 12 -6.130 6.232 -3.190 1.00 0.44 H new ATOM 0 HB2 ASP A 12 -8.059 4.341 -2.591 1.00 0.53 H new ATOM 0 HB3 ASP A 12 -7.990 5.170 -1.049 1.00 0.53 H new ATOM 180 N PHE A 13 -5.797 5.697 0.050 1.00 0.41 N ATOM 181 CA PHE A 13 -5.243 6.352 1.280 1.00 0.42 C ATOM 182 C PHE A 13 -3.712 6.458 1.208 1.00 0.35 C ATOM 183 O PHE A 13 -3.124 7.376 1.752 1.00 0.38 O ATOM 184 CB PHE A 13 -5.715 5.468 2.454 1.00 0.48 C ATOM 185 CG PHE A 13 -4.556 4.751 3.127 1.00 0.44 C ATOM 186 CD1 PHE A 13 -3.715 5.443 4.011 1.00 0.50 C ATOM 187 CD2 PHE A 13 -4.345 3.386 2.889 1.00 0.44 C ATOM 188 CE1 PHE A 13 -2.664 4.773 4.648 1.00 0.52 C ATOM 189 CE2 PHE A 13 -3.299 2.718 3.532 1.00 0.46 C ATOM 190 CZ PHE A 13 -2.459 3.410 4.411 1.00 0.49 C ATOM 0 H PHE A 13 -6.238 4.790 0.205 1.00 0.41 H new ATOM 0 HA PHE A 13 -5.593 7.378 1.396 1.00 0.42 H new ATOM 0 HB2 PHE A 13 -6.234 6.085 3.187 1.00 0.48 H new ATOM 0 HB3 PHE A 13 -6.433 4.734 2.089 1.00 0.48 H new ATOM 0 HD1 PHE A 13 -3.879 6.494 4.200 1.00 0.50 H new ATOM 0 HD2 PHE A 13 -4.991 2.850 2.209 1.00 0.44 H new ATOM 0 HE1 PHE A 13 -2.012 5.308 5.322 1.00 0.52 H new ATOM 0 HE2 PHE A 13 -3.139 1.666 3.350 1.00 0.46 H new ATOM 0 HZ PHE A 13 -1.652 2.891 4.907 1.00 0.49 H new ATOM 200 N LEU A 14 -3.056 5.538 0.549 1.00 0.31 N ATOM 201 CA LEU A 14 -1.571 5.621 0.466 1.00 0.27 C ATOM 202 C LEU A 14 -1.138 6.534 -0.680 1.00 0.25 C ATOM 203 O LEU A 14 -0.034 7.023 -0.684 1.00 0.28 O ATOM 204 CB LEU A 14 -1.074 4.192 0.230 1.00 0.27 C ATOM 205 CG LEU A 14 -0.002 3.788 1.264 1.00 0.37 C ATOM 206 CD1 LEU A 14 0.411 4.965 2.159 1.00 0.67 C ATOM 207 CD2 LEU A 14 -0.564 2.669 2.136 1.00 0.47 C ATOM 0 H LEU A 14 -3.480 4.743 0.071 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.152 6.043 1.380 1.00 0.27 H new ATOM 0 HB2 LEU A 14 -1.914 3.500 0.286 1.00 0.27 H new ATOM 0 HB3 LEU A 14 -0.660 4.111 -0.775 1.00 0.27 H new ATOM 0 HG LEU A 14 0.885 3.458 0.723 1.00 0.37 H new ATOM 0 HD11 LEU A 14 1.167 4.633 2.871 1.00 0.67 H new ATOM 0 HD12 LEU A 14 0.820 5.765 1.542 1.00 0.67 H new ATOM 0 HD13 LEU A 14 -0.460 5.333 2.701 1.00 0.67 H new ATOM 0 HD21 LEU A 14 0.182 2.372 2.873 1.00 0.47 H new ATOM 0 HD22 LEU A 14 -1.459 3.022 2.648 1.00 0.47 H new ATOM 0 HD23 LEU A 14 -0.817 1.813 1.511 1.00 0.47 H new ATOM 219 N ALA A 15 -1.990 6.784 -1.644 1.00 0.27 N ATOM 220 CA ALA A 15 -1.589 7.690 -2.764 1.00 0.29 C ATOM 221 C ALA A 15 -1.255 9.072 -2.187 1.00 0.31 C ATOM 222 O ALA A 15 -0.255 9.677 -2.533 1.00 0.33 O ATOM 223 CB ALA A 15 -2.807 7.765 -3.690 1.00 0.37 C ATOM 0 H ALA A 15 -2.935 6.405 -1.704 1.00 0.27 H new ATOM 0 HA ALA A 15 -0.712 7.333 -3.304 1.00 0.29 H new ATOM 0 HB1 ALA A 15 -2.582 8.415 -4.535 1.00 0.37 H new ATOM 0 HB2 ALA A 15 -3.049 6.767 -4.054 1.00 0.37 H new ATOM 0 HB3 ALA A 15 -3.658 8.167 -3.140 1.00 0.37 H new ATOM 229 N ARG A 16 -2.077 9.556 -1.284 1.00 0.34 N ATOM 230 CA ARG A 16 -1.811 10.885 -0.646 1.00 0.38 C ATOM 231 C ARG A 16 -0.606 10.780 0.306 1.00 0.34 C ATOM 232 O ARG A 16 0.177 11.704 0.426 1.00 0.37 O ATOM 233 CB ARG A 16 -3.094 11.236 0.131 1.00 0.45 C ATOM 234 CG ARG A 16 -3.305 10.232 1.274 1.00 0.46 C ATOM 235 CD ARG A 16 -4.801 10.054 1.571 1.00 0.53 C ATOM 236 NE ARG A 16 -5.429 9.686 0.269 1.00 0.58 N ATOM 237 CZ ARG A 16 -6.608 10.156 -0.045 1.00 0.76 C ATOM 238 NH1 ARG A 16 -7.686 9.544 0.372 1.00 1.00 N ATOM 239 NH2 ARG A 16 -6.707 11.237 -0.776 1.00 1.02 N ATOM 0 H ARG A 16 -2.923 9.086 -0.961 1.00 0.34 H new ATOM 0 HA ARG A 16 -1.571 11.653 -1.382 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -3.021 12.247 0.532 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -3.952 11.221 -0.541 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -2.865 9.271 1.006 1.00 0.46 H new ATOM 0 HG3 ARG A 16 -2.790 10.580 2.170 1.00 0.46 H new ATOM 0 HD2 ARG A 16 -4.962 9.276 2.317 1.00 0.53 H new ATOM 0 HD3 ARG A 16 -5.233 10.972 1.969 1.00 0.53 H new ATOM 0 HE ARG A 16 -4.938 9.067 -0.377 1.00 0.58 H new ATOM 0 HH11 ARG A 16 -7.606 8.701 0.941 1.00 1.00 H new ATOM 0 HH12 ARG A 16 -8.607 9.909 0.128 1.00 1.00 H new ATOM 0 HH21 ARG A 16 -5.865 11.712 -1.100 1.00 1.02 H new ATOM 0 HH22 ARG A 16 -7.626 11.604 -1.021 1.00 1.02 H new ATOM 253 N SER A 17 -0.449 9.657 0.977 1.00 0.32 N ATOM 254 CA SER A 17 0.707 9.493 1.915 1.00 0.32 C ATOM 255 C SER A 17 1.991 9.153 1.140 1.00 0.27 C ATOM 256 O SER A 17 3.078 9.486 1.564 1.00 0.33 O ATOM 257 CB SER A 17 0.315 8.335 2.834 1.00 0.35 C ATOM 258 OG SER A 17 0.792 8.597 4.148 1.00 0.77 O ATOM 0 H SER A 17 -1.071 8.851 0.913 1.00 0.32 H new ATOM 0 HA SER A 17 0.910 10.407 2.472 1.00 0.32 H new ATOM 0 HB2 SER A 17 -0.768 8.215 2.845 1.00 0.35 H new ATOM 0 HB3 SER A 17 0.736 7.401 2.461 1.00 0.35 H new ATOM 0 HG SER A 17 0.541 7.858 4.741 1.00 0.77 H new ATOM 264 N PHE A 18 1.868 8.495 0.009 1.00 0.24 N ATOM 265 CA PHE A 18 3.075 8.131 -0.803 1.00 0.22 C ATOM 266 C PHE A 18 3.861 9.397 -1.161 1.00 0.23 C ATOM 267 O PHE A 18 5.057 9.479 -0.948 1.00 0.27 O ATOM 268 CB PHE A 18 2.524 7.474 -2.075 1.00 0.22 C ATOM 269 CG PHE A 18 2.665 5.971 -1.981 1.00 0.23 C ATOM 270 CD1 PHE A 18 2.408 5.313 -0.772 1.00 0.62 C ATOM 271 CD2 PHE A 18 3.053 5.234 -3.105 1.00 0.49 C ATOM 272 CE1 PHE A 18 2.542 3.924 -0.688 1.00 0.65 C ATOM 273 CE2 PHE A 18 3.182 3.844 -3.019 1.00 0.49 C ATOM 274 CZ PHE A 18 2.928 3.191 -1.811 1.00 0.30 C ATOM 0 H PHE A 18 0.978 8.193 -0.388 1.00 0.24 H new ATOM 0 HA PHE A 18 3.750 7.467 -0.263 1.00 0.22 H new ATOM 0 HB2 PHE A 18 1.476 7.742 -2.208 1.00 0.22 H new ATOM 0 HB3 PHE A 18 3.061 7.844 -2.948 1.00 0.22 H new ATOM 0 HD1 PHE A 18 2.106 5.879 0.097 1.00 0.62 H new ATOM 0 HD2 PHE A 18 3.253 5.738 -4.039 1.00 0.49 H new ATOM 0 HE1 PHE A 18 2.347 3.418 0.246 1.00 0.65 H new ATOM 0 HE2 PHE A 18 3.478 3.275 -3.888 1.00 0.49 H new ATOM 0 HZ PHE A 18 3.030 2.118 -1.746 1.00 0.30 H new ATOM 284 N ALA A 19 3.185 10.390 -1.696 1.00 0.24 N ATOM 285 CA ALA A 19 3.872 11.667 -2.064 1.00 0.27 C ATOM 286 C ALA A 19 4.356 12.389 -0.797 1.00 0.26 C ATOM 287 O ALA A 19 5.410 12.996 -0.785 1.00 0.32 O ATOM 288 CB ALA A 19 2.811 12.501 -2.784 1.00 0.31 C ATOM 0 H ALA A 19 2.184 10.368 -1.893 1.00 0.24 H new ATOM 0 HA ALA A 19 4.748 11.498 -2.691 1.00 0.27 H new ATOM 0 HB1 ALA A 19 3.242 13.456 -3.086 1.00 0.31 H new ATOM 0 HB2 ALA A 19 2.464 11.964 -3.667 1.00 0.31 H new ATOM 0 HB3 ALA A 19 1.970 12.678 -2.113 1.00 0.31 H new ATOM 294 N ARG A 20 3.591 12.319 0.272 1.00 0.27 N ATOM 295 CA ARG A 20 3.999 12.992 1.548 1.00 0.29 C ATOM 296 C ARG A 20 5.235 12.301 2.143 1.00 0.28 C ATOM 297 O ARG A 20 6.143 12.951 2.628 1.00 0.35 O ATOM 298 CB ARG A 20 2.797 12.839 2.485 1.00 0.33 C ATOM 299 CG ARG A 20 2.891 13.869 3.614 1.00 0.48 C ATOM 300 CD ARG A 20 1.712 13.688 4.574 1.00 0.61 C ATOM 301 NE ARG A 20 2.248 12.869 5.699 1.00 0.74 N ATOM 302 CZ ARG A 20 1.865 11.628 5.848 1.00 0.81 C ATOM 303 NH1 ARG A 20 0.723 11.360 6.428 1.00 1.11 N ATOM 304 NH2 ARG A 20 2.623 10.654 5.415 1.00 0.88 N ATOM 0 H ARG A 20 2.701 11.823 0.313 1.00 0.27 H new ATOM 0 HA ARG A 20 4.263 14.038 1.393 1.00 0.29 H new ATOM 0 HB2 ARG A 20 1.870 12.978 1.929 1.00 0.33 H new ATOM 0 HB3 ARG A 20 2.772 11.831 2.900 1.00 0.33 H new ATOM 0 HG2 ARG A 20 3.832 13.750 4.151 1.00 0.48 H new ATOM 0 HG3 ARG A 20 2.885 14.878 3.201 1.00 0.48 H new ATOM 0 HD2 ARG A 20 1.341 14.650 4.928 1.00 0.61 H new ATOM 0 HD3 ARG A 20 0.878 13.186 4.084 1.00 0.61 H new ATOM 0 HE ARG A 20 2.915 13.278 6.354 1.00 0.74 H new ATOM 0 HH11 ARG A 20 0.131 12.120 6.764 1.00 1.11 H new ATOM 0 HH12 ARG A 20 0.425 10.391 6.544 1.00 1.11 H new ATOM 0 HH21 ARG A 20 3.512 10.863 4.961 1.00 0.88 H new ATOM 0 HH22 ARG A 20 2.325 9.685 5.531 1.00 0.88 H new ATOM 318 N MET A 21 5.275 10.990 2.097 1.00 0.28 N ATOM 319 CA MET A 21 6.451 10.243 2.647 1.00 0.29 C ATOM 320 C MET A 21 7.716 10.567 1.838 1.00 0.30 C ATOM 321 O MET A 21 8.820 10.459 2.338 1.00 0.35 O ATOM 322 CB MET A 21 6.091 8.760 2.505 1.00 0.35 C ATOM 323 CG MET A 21 5.016 8.385 3.529 1.00 0.41 C ATOM 324 SD MET A 21 5.750 7.358 4.825 1.00 0.71 S ATOM 325 CE MET A 21 4.229 6.540 5.361 1.00 1.22 C ATOM 0 H MET A 21 4.541 10.403 1.701 1.00 0.28 H new ATOM 0 HA MET A 21 6.657 10.514 3.682 1.00 0.29 H new ATOM 0 HB2 MET A 21 5.731 8.559 1.496 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.979 8.145 2.655 1.00 0.35 H new ATOM 0 HG2 MET A 21 4.584 9.286 3.965 1.00 0.41 H new ATOM 0 HG3 MET A 21 4.204 7.847 3.040 1.00 0.41 H new ATOM 0 HE1 MET A 21 4.455 5.847 6.172 1.00 1.22 H new ATOM 0 HE2 MET A 21 3.517 7.288 5.710 1.00 1.22 H new ATOM 0 HE3 MET A 21 3.797 5.991 4.524 1.00 1.22 H new ATOM 335 N HIS A 22 7.560 10.969 0.596 1.00 0.30 N ATOM 336 CA HIS A 22 8.747 11.312 -0.249 1.00 0.35 C ATOM 337 C HIS A 22 9.553 12.446 0.401 1.00 0.36 C ATOM 338 O HIS A 22 10.769 12.418 0.421 1.00 0.46 O ATOM 339 CB HIS A 22 8.161 11.765 -1.590 1.00 0.42 C ATOM 340 CG HIS A 22 9.231 11.735 -2.646 1.00 0.37 C ATOM 341 ND1 HIS A 22 10.193 12.727 -2.753 1.00 0.65 N ATOM 342 CD2 HIS A 22 9.502 10.841 -3.651 1.00 0.34 C ATOM 343 CE1 HIS A 22 10.991 12.408 -3.787 1.00 0.67 C ATOM 344 NE2 HIS A 22 10.613 11.267 -4.371 1.00 0.44 N ATOM 0 H HIS A 22 6.658 11.074 0.132 1.00 0.30 H new ATOM 0 HA HIS A 22 9.428 10.469 -0.367 1.00 0.35 H new ATOM 0 HB2 HIS A 22 7.336 11.113 -1.876 1.00 0.42 H new ATOM 0 HB3 HIS A 22 7.755 12.772 -1.499 1.00 0.42 H new ATOM 0 HD2 HIS A 22 8.938 9.942 -3.852 1.00 0.34 H new ATOM 0 HE1 HIS A 22 11.835 13.002 -4.107 1.00 0.67 H new ATOM 0 HE2 HIS A 22 11.046 10.808 -5.172 1.00 0.44 H new ATOM 352 N ALA A 23 8.880 13.436 0.935 1.00 0.37 N ATOM 353 CA ALA A 23 9.597 14.573 1.592 1.00 0.46 C ATOM 354 C ALA A 23 10.004 14.198 3.025 1.00 0.45 C ATOM 355 O ALA A 23 11.025 14.638 3.519 1.00 0.58 O ATOM 356 CB ALA A 23 8.588 15.722 1.611 1.00 0.54 C ATOM 0 H ALA A 23 7.862 13.506 0.944 1.00 0.37 H new ATOM 0 HA ALA A 23 10.512 14.838 1.062 1.00 0.46 H new ATOM 0 HB1 ALA A 23 9.041 16.596 2.079 1.00 0.54 H new ATOM 0 HB2 ALA A 23 8.297 15.968 0.590 1.00 0.54 H new ATOM 0 HB3 ALA A 23 7.706 15.423 2.178 1.00 0.54 H new ATOM 362 N GLU A 24 9.212 13.393 3.693 1.00 0.39 N ATOM 363 CA GLU A 24 9.547 12.992 5.098 1.00 0.46 C ATOM 364 C GLU A 24 10.730 12.010 5.122 1.00 0.45 C ATOM 365 O GLU A 24 11.466 11.946 6.087 1.00 0.55 O ATOM 366 CB GLU A 24 8.281 12.313 5.628 1.00 0.48 C ATOM 367 CG GLU A 24 7.179 13.360 5.833 1.00 0.54 C ATOM 368 CD GLU A 24 5.860 12.663 6.186 1.00 0.61 C ATOM 369 OE1 GLU A 24 5.409 11.846 5.398 1.00 0.67 O ATOM 370 OE2 GLU A 24 5.320 12.960 7.240 1.00 0.85 O ATOM 0 H GLU A 24 8.347 12.996 3.326 1.00 0.39 H new ATOM 0 HA GLU A 24 9.842 13.849 5.703 1.00 0.46 H new ATOM 0 HB2 GLU A 24 7.945 11.550 4.926 1.00 0.48 H new ATOM 0 HB3 GLU A 24 8.495 11.807 6.570 1.00 0.48 H new ATOM 0 HG2 GLU A 24 7.462 14.048 6.630 1.00 0.54 H new ATOM 0 HG3 GLU A 24 7.056 13.954 4.927 1.00 0.54 H new ATOM 649 N THR A 43 5.669 5.745 -14.978 1.00 0.31 N ATOM 650 CA THR A 43 6.482 6.986 -14.762 1.00 0.31 C ATOM 651 C THR A 43 6.552 7.327 -13.263 1.00 0.27 C ATOM 652 O THR A 43 7.543 7.863 -12.787 1.00 0.28 O ATOM 653 CB THR A 43 5.771 8.094 -15.560 1.00 0.39 C ATOM 654 OG1 THR A 43 6.552 9.280 -15.515 1.00 0.50 O ATOM 655 CG2 THR A 43 4.382 8.377 -14.974 1.00 0.44 C ATOM 0 HA THR A 43 7.512 6.864 -15.097 1.00 0.31 H new ATOM 0 HB THR A 43 5.654 7.762 -16.592 1.00 0.39 H new ATOM 0 HG1 THR A 43 6.103 9.987 -16.024 1.00 0.50 H new ATOM 0 HG21 THR A 43 3.896 9.163 -15.552 1.00 0.44 H new ATOM 0 HG22 THR A 43 3.778 7.470 -15.015 1.00 0.44 H new ATOM 0 HG23 THR A 43 4.483 8.699 -13.938 1.00 0.44 H new ATOM 663 N TRP A 44 5.519 7.008 -12.511 1.00 0.27 N ATOM 664 CA TRP A 44 5.538 7.303 -11.048 1.00 0.28 C ATOM 665 C TRP A 44 6.651 6.495 -10.372 1.00 0.26 C ATOM 666 O TRP A 44 7.470 7.046 -9.664 1.00 0.30 O ATOM 667 CB TRP A 44 4.153 6.891 -10.518 1.00 0.34 C ATOM 668 CG TRP A 44 4.210 6.697 -9.030 1.00 0.33 C ATOM 669 CD1 TRP A 44 4.510 5.530 -8.420 1.00 0.39 C ATOM 670 CD2 TRP A 44 3.976 7.668 -7.963 1.00 0.32 C ATOM 671 NE1 TRP A 44 4.475 5.715 -7.051 1.00 0.41 N ATOM 672 CE2 TRP A 44 4.150 7.015 -6.719 1.00 0.37 C ATOM 673 CE3 TRP A 44 3.634 9.033 -7.951 1.00 0.31 C ATOM 674 CZ2 TRP A 44 3.991 7.690 -5.509 1.00 0.40 C ATOM 675 CZ3 TRP A 44 3.474 9.715 -6.731 1.00 0.35 C ATOM 676 CH2 TRP A 44 3.653 9.044 -5.515 1.00 0.38 C ATOM 0 H TRP A 44 4.669 6.558 -12.851 1.00 0.27 H new ATOM 0 HA TRP A 44 5.735 8.355 -10.842 1.00 0.28 H new ATOM 0 HB2 TRP A 44 3.417 7.656 -10.765 1.00 0.34 H new ATOM 0 HB3 TRP A 44 3.829 5.969 -11.001 1.00 0.34 H new ATOM 0 HD1 TRP A 44 4.740 4.602 -8.921 1.00 0.39 H new ATOM 0 HE1 TRP A 44 4.666 4.981 -6.369 1.00 0.41 H new ATOM 0 HE3 TRP A 44 3.494 9.560 -8.883 1.00 0.31 H new ATOM 0 HZ2 TRP A 44 4.129 7.168 -4.573 1.00 0.40 H new ATOM 0 HZ3 TRP A 44 3.211 10.763 -6.732 1.00 0.35 H new ATOM 0 HH2 TRP A 44 3.530 9.574 -4.582 1.00 0.38 H new ATOM 687 N PHE A 45 6.694 5.197 -10.581 1.00 0.26 N ATOM 688 CA PHE A 45 7.766 4.387 -9.930 1.00 0.26 C ATOM 689 C PHE A 45 9.146 4.769 -10.466 1.00 0.25 C ATOM 690 O PHE A 45 10.125 4.524 -9.821 1.00 0.27 O ATOM 691 CB PHE A 45 7.473 2.910 -10.223 1.00 0.31 C ATOM 692 CG PHE A 45 8.012 2.044 -9.087 1.00 0.30 C ATOM 693 CD1 PHE A 45 8.740 2.620 -8.027 1.00 0.32 C ATOM 694 CD2 PHE A 45 7.769 0.664 -9.085 1.00 0.34 C ATOM 695 CE1 PHE A 45 9.212 1.822 -6.981 1.00 0.34 C ATOM 696 CE2 PHE A 45 8.247 -0.133 -8.036 1.00 0.38 C ATOM 697 CZ PHE A 45 8.966 0.447 -6.984 1.00 0.36 C ATOM 0 H PHE A 45 6.042 4.674 -11.166 1.00 0.26 H new ATOM 0 HA PHE A 45 7.773 4.574 -8.856 1.00 0.26 H new ATOM 0 HB2 PHE A 45 6.399 2.757 -10.332 1.00 0.31 H new ATOM 0 HB3 PHE A 45 7.934 2.618 -11.166 1.00 0.31 H new ATOM 0 HD1 PHE A 45 8.934 3.682 -8.023 1.00 0.32 H new ATOM 0 HD2 PHE A 45 7.212 0.214 -9.893 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.767 2.269 -6.170 1.00 0.34 H new ATOM 0 HE2 PHE A 45 8.060 -1.197 -8.039 1.00 0.38 H new ATOM 0 HZ PHE A 45 9.330 -0.169 -6.175 1.00 0.36 H new ATOM 707 N CYS A 46 9.246 5.376 -11.624 1.00 0.27 N ATOM 708 CA CYS A 46 10.605 5.764 -12.120 1.00 0.31 C ATOM 709 C CYS A 46 11.263 6.685 -11.078 1.00 0.29 C ATOM 710 O CYS A 46 12.300 6.365 -10.503 1.00 0.32 O ATOM 711 CB CYS A 46 10.366 6.505 -13.439 1.00 0.34 C ATOM 712 SG CYS A 46 11.759 6.208 -14.558 1.00 0.97 S ATOM 0 H CYS A 46 8.466 5.615 -12.235 1.00 0.27 H new ATOM 0 HA CYS A 46 11.265 4.910 -12.273 1.00 0.31 H new ATOM 0 HB2 CYS A 46 9.438 6.164 -13.898 1.00 0.34 H new ATOM 0 HB3 CYS A 46 10.256 7.573 -13.254 1.00 0.34 H new ATOM 0 HG CYS A 46 11.556 6.835 -15.679 1.00 0.97 H new ATOM 718 N ALA A 47 10.641 7.808 -10.804 1.00 0.29 N ATOM 719 CA ALA A 47 11.194 8.748 -9.780 1.00 0.32 C ATOM 720 C ALA A 47 10.989 8.182 -8.363 1.00 0.28 C ATOM 721 O ALA A 47 11.696 8.543 -7.439 1.00 0.31 O ATOM 722 CB ALA A 47 10.401 10.045 -9.957 1.00 0.38 C ATOM 0 H ALA A 47 9.774 8.113 -11.246 1.00 0.29 H new ATOM 0 HA ALA A 47 12.265 8.904 -9.906 1.00 0.32 H new ATOM 0 HB1 ALA A 47 10.750 10.786 -9.238 1.00 0.38 H new ATOM 0 HB2 ALA A 47 10.545 10.425 -10.969 1.00 0.38 H new ATOM 0 HB3 ALA A 47 9.342 9.849 -9.791 1.00 0.38 H new ATOM 728 N ARG A 48 10.038 7.291 -8.189 1.00 0.25 N ATOM 729 CA ARG A 48 9.797 6.699 -6.835 1.00 0.24 C ATOM 730 C ARG A 48 10.619 5.411 -6.657 1.00 0.22 C ATOM 731 O ARG A 48 10.710 4.872 -5.570 1.00 0.25 O ATOM 732 CB ARG A 48 8.294 6.401 -6.783 1.00 0.24 C ATOM 733 CG ARG A 48 7.499 7.704 -6.946 1.00 0.28 C ATOM 734 CD ARG A 48 7.642 8.569 -5.690 1.00 0.35 C ATOM 735 NE ARG A 48 7.809 9.960 -6.197 1.00 0.36 N ATOM 736 CZ ARG A 48 6.772 10.752 -6.293 1.00 0.41 C ATOM 737 NH1 ARG A 48 6.226 11.249 -5.213 1.00 0.55 N ATOM 738 NH2 ARG A 48 6.286 11.047 -7.471 1.00 0.54 N ATOM 0 H ARG A 48 9.421 6.950 -8.926 1.00 0.25 H new ATOM 0 HA ARG A 48 10.099 7.374 -6.034 1.00 0.24 H new ATOM 0 HB2 ARG A 48 8.026 5.699 -7.573 1.00 0.24 H new ATOM 0 HB3 ARG A 48 8.041 5.926 -5.835 1.00 0.24 H new ATOM 0 HG2 ARG A 48 7.859 8.252 -7.817 1.00 0.28 H new ATOM 0 HG3 ARG A 48 6.448 7.478 -7.123 1.00 0.28 H new ATOM 0 HD2 ARG A 48 6.763 8.485 -5.051 1.00 0.35 H new ATOM 0 HD3 ARG A 48 8.501 8.260 -5.094 1.00 0.35 H new ATOM 0 HE ARG A 48 8.733 10.295 -6.470 1.00 0.36 H new ATOM 0 HH11 ARG A 48 6.609 11.019 -4.296 1.00 0.55 H new ATOM 0 HH12 ARG A 48 5.418 11.866 -5.288 1.00 0.55 H new ATOM 0 HH21 ARG A 48 6.715 10.660 -8.311 1.00 0.54 H new ATOM 0 HH22 ARG A 48 5.478 11.664 -7.549 1.00 0.54 H new ATOM 752 N TYR A 49 11.238 4.931 -7.711 1.00 0.23 N ATOM 753 CA TYR A 49 12.082 3.701 -7.612 1.00 0.26 C ATOM 754 C TYR A 49 13.337 4.072 -6.852 1.00 0.27 C ATOM 755 O TYR A 49 13.664 3.501 -5.829 1.00 0.29 O ATOM 756 CB TYR A 49 12.466 3.347 -9.052 1.00 0.30 C ATOM 757 CG TYR A 49 11.784 2.071 -9.498 1.00 0.33 C ATOM 758 CD1 TYR A 49 11.874 0.917 -8.713 1.00 0.36 C ATOM 759 CD2 TYR A 49 11.081 2.041 -10.709 1.00 0.39 C ATOM 760 CE1 TYR A 49 11.257 -0.268 -9.135 1.00 0.42 C ATOM 761 CE2 TYR A 49 10.466 0.857 -11.133 1.00 0.45 C ATOM 762 CZ TYR A 49 10.553 -0.298 -10.345 1.00 0.45 C ATOM 763 OH TYR A 49 9.948 -1.466 -10.763 1.00 0.53 O ATOM 0 H TYR A 49 11.193 5.344 -8.642 1.00 0.23 H new ATOM 0 HA TYR A 49 11.573 2.875 -7.115 1.00 0.26 H new ATOM 0 HB2 TYR A 49 12.188 4.164 -9.718 1.00 0.30 H new ATOM 0 HB3 TYR A 49 13.547 3.230 -9.126 1.00 0.30 H new ATOM 0 HD1 TYR A 49 12.419 0.939 -7.781 1.00 0.36 H new ATOM 0 HD2 TYR A 49 11.013 2.932 -11.316 1.00 0.39 H new ATOM 0 HE1 TYR A 49 11.324 -1.158 -8.527 1.00 0.42 H new ATOM 0 HE2 TYR A 49 9.925 0.834 -12.067 1.00 0.45 H new ATOM 0 HH TYR A 49 9.501 -1.314 -11.622 1.00 0.53 H new ATOM 773 N ALA A 50 14.023 5.059 -7.361 1.00 0.29 N ATOM 774 CA ALA A 50 15.262 5.544 -6.702 1.00 0.32 C ATOM 775 C ALA A 50 14.921 6.100 -5.324 1.00 0.29 C ATOM 776 O ALA A 50 15.617 5.860 -4.357 1.00 0.31 O ATOM 777 CB ALA A 50 15.742 6.655 -7.610 1.00 0.36 C ATOM 0 H ALA A 50 13.772 5.554 -8.217 1.00 0.29 H new ATOM 0 HA ALA A 50 16.010 4.764 -6.561 1.00 0.32 H new ATOM 0 HB1 ALA A 50 16.660 7.083 -7.208 1.00 0.36 H new ATOM 0 HB2 ALA A 50 15.934 6.254 -8.605 1.00 0.36 H new ATOM 0 HB3 ALA A 50 14.978 7.430 -7.672 1.00 0.36 H new ATOM 783 N TRP A 51 13.837 6.831 -5.233 1.00 0.28 N ATOM 784 CA TRP A 51 13.420 7.393 -3.921 1.00 0.27 C ATOM 785 C TRP A 51 13.232 6.243 -2.930 1.00 0.24 C ATOM 786 O TRP A 51 13.854 6.216 -1.892 1.00 0.28 O ATOM 787 CB TRP A 51 12.101 8.116 -4.209 1.00 0.29 C ATOM 788 CG TRP A 51 11.252 8.167 -2.971 1.00 0.28 C ATOM 789 CD1 TRP A 51 11.565 8.820 -1.828 1.00 0.32 C ATOM 790 CD2 TRP A 51 9.957 7.540 -2.740 1.00 0.26 C ATOM 791 NE1 TRP A 51 10.542 8.632 -0.912 1.00 0.32 N ATOM 792 CE2 TRP A 51 9.526 7.853 -1.432 1.00 0.28 C ATOM 793 CE3 TRP A 51 9.124 6.741 -3.538 1.00 0.28 C ATOM 794 CZ2 TRP A 51 8.305 7.382 -0.935 1.00 0.29 C ATOM 795 CZ3 TRP A 51 7.902 6.269 -3.044 1.00 0.31 C ATOM 796 CH2 TRP A 51 7.492 6.590 -1.746 1.00 0.30 C ATOM 0 H TRP A 51 13.225 7.061 -6.016 1.00 0.28 H new ATOM 0 HA TRP A 51 14.149 8.075 -3.483 1.00 0.27 H new ATOM 0 HB2 TRP A 51 12.303 9.128 -4.562 1.00 0.29 H new ATOM 0 HB3 TRP A 51 11.563 7.602 -5.006 1.00 0.29 H new ATOM 0 HD1 TRP A 51 12.464 9.393 -1.657 1.00 0.32 H new ATOM 0 HE1 TRP A 51 10.539 9.021 0.031 1.00 0.32 H new ATOM 0 HE3 TRP A 51 9.428 6.488 -4.543 1.00 0.28 H new ATOM 0 HZ2 TRP A 51 7.995 7.630 0.069 1.00 0.29 H new ATOM 0 HZ3 TRP A 51 7.272 5.653 -3.669 1.00 0.31 H new ATOM 0 HH2 TRP A 51 6.547 6.225 -1.372 1.00 0.30 H new ATOM 807 N TYR A 52 12.398 5.283 -3.260 1.00 0.23 N ATOM 808 CA TYR A 52 12.195 4.121 -2.342 1.00 0.23 C ATOM 809 C TYR A 52 13.538 3.430 -2.075 1.00 0.23 C ATOM 810 O TYR A 52 13.790 2.946 -0.992 1.00 0.26 O ATOM 811 CB TYR A 52 11.241 3.170 -3.071 1.00 0.27 C ATOM 812 CG TYR A 52 11.097 1.904 -2.257 1.00 0.29 C ATOM 813 CD1 TYR A 52 10.104 1.813 -1.274 1.00 0.34 C ATOM 814 CD2 TYR A 52 11.971 0.833 -2.472 1.00 0.38 C ATOM 815 CE1 TYR A 52 9.985 0.647 -0.508 1.00 0.40 C ATOM 816 CE2 TYR A 52 11.850 -0.332 -1.706 1.00 0.43 C ATOM 817 CZ TYR A 52 10.859 -0.425 -0.725 1.00 0.41 C ATOM 818 OH TYR A 52 10.741 -1.576 0.027 1.00 0.50 O ATOM 0 H TYR A 52 11.853 5.256 -4.122 1.00 0.23 H new ATOM 0 HA TYR A 52 11.787 4.430 -1.380 1.00 0.23 H new ATOM 0 HB2 TYR A 52 10.269 3.643 -3.208 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.625 2.938 -4.064 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.431 2.641 -1.107 1.00 0.34 H new ATOM 0 HD2 TYR A 52 12.738 0.905 -3.228 1.00 0.38 H new ATOM 0 HE1 TYR A 52 9.219 0.575 0.250 1.00 0.40 H new ATOM 0 HE2 TYR A 52 12.523 -1.160 -1.873 1.00 0.43 H new ATOM 0 HH TYR A 52 11.424 -2.221 -0.252 1.00 0.50 H new ATOM 828 N CYS A 53 14.397 3.385 -3.062 1.00 0.25 N ATOM 829 CA CYS A 53 15.726 2.730 -2.883 1.00 0.29 C ATOM 830 C CYS A 53 16.537 3.429 -1.781 1.00 0.28 C ATOM 831 O CYS A 53 17.098 2.781 -0.920 1.00 0.33 O ATOM 832 CB CYS A 53 16.418 2.875 -4.242 1.00 0.34 C ATOM 833 SG CYS A 53 18.015 2.021 -4.206 1.00 0.44 S ATOM 0 H CYS A 53 14.232 3.777 -3.989 1.00 0.25 H new ATOM 0 HA CYS A 53 15.632 1.688 -2.577 1.00 0.29 H new ATOM 0 HB2 CYS A 53 15.789 2.457 -5.028 1.00 0.34 H new ATOM 0 HB3 CYS A 53 16.563 3.929 -4.477 1.00 0.34 H new ATOM 0 HG CYS A 53 18.599 2.144 -5.361 1.00 0.44 H new ATOM 839 N GLN A 54 16.611 4.740 -1.805 1.00 0.27 N ATOM 840 CA GLN A 54 17.403 5.463 -0.755 1.00 0.29 C ATOM 841 C GLN A 54 16.621 5.601 0.571 1.00 0.27 C ATOM 842 O GLN A 54 17.211 5.579 1.635 1.00 0.32 O ATOM 843 CB GLN A 54 17.736 6.836 -1.362 1.00 0.35 C ATOM 844 CG GLN A 54 16.465 7.676 -1.538 1.00 0.34 C ATOM 845 CD GLN A 54 16.538 8.922 -0.648 1.00 0.45 C ATOM 846 OE1 GLN A 54 16.210 10.008 -1.082 1.00 0.65 O ATOM 847 NE2 GLN A 54 16.953 8.813 0.587 1.00 0.46 N ATOM 0 H GLN A 54 16.162 5.337 -2.499 1.00 0.27 H new ATOM 0 HA GLN A 54 18.305 4.910 -0.494 1.00 0.29 H new ATOM 0 HB2 GLN A 54 18.439 7.363 -0.717 1.00 0.35 H new ATOM 0 HB3 GLN A 54 18.226 6.703 -2.327 1.00 0.35 H new ATOM 0 HG2 GLN A 54 16.354 7.970 -2.582 1.00 0.34 H new ATOM 0 HG3 GLN A 54 15.588 7.083 -1.278 1.00 0.34 H new ATOM 0 HE21 GLN A 54 17.229 7.902 0.954 1.00 0.46 H new ATOM 0 HE22 GLN A 54 17.001 9.639 1.184 1.00 0.46 H new ATOM 856 N GLN A 55 15.312 5.744 0.531 1.00 0.23 N ATOM 857 CA GLN A 55 14.542 5.886 1.819 1.00 0.25 C ATOM 858 C GLN A 55 14.466 4.546 2.567 1.00 0.23 C ATOM 859 O GLN A 55 14.525 4.516 3.781 1.00 0.30 O ATOM 860 CB GLN A 55 13.132 6.394 1.456 1.00 0.26 C ATOM 861 CG GLN A 55 12.517 5.554 0.334 1.00 0.23 C ATOM 862 CD GLN A 55 11.298 4.785 0.849 1.00 0.27 C ATOM 863 OE1 GLN A 55 10.262 5.366 1.093 1.00 0.38 O ATOM 864 NE2 GLN A 55 11.372 3.493 1.003 1.00 0.33 N ATOM 0 H GLN A 55 14.751 5.769 -0.320 1.00 0.23 H new ATOM 0 HA GLN A 55 15.042 6.589 2.485 1.00 0.25 H new ATOM 0 HB2 GLN A 55 12.490 6.356 2.336 1.00 0.26 H new ATOM 0 HB3 GLN A 55 13.186 7.437 1.146 1.00 0.26 H new ATOM 0 HG2 GLN A 55 12.224 6.200 -0.494 1.00 0.23 H new ATOM 0 HG3 GLN A 55 13.258 4.855 -0.054 1.00 0.23 H new ATOM 0 HE21 GLN A 55 12.243 3.004 0.798 1.00 0.33 H new ATOM 0 HE22 GLN A 55 10.559 2.971 1.329 1.00 0.33 H new