USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= -0.019 (180deg=-0.368) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 144:sc= -0.301 USER MOD Single : A 6 THR OG1 : rot 63:sc= 1.27 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.4 K(o=-0.4,f=-2.6) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0973 X(o=-0.097,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.624 0.431 -0.220 1.00 43.33 N ATOM 2 CA MET A 1 2.141 0.499 -1.595 1.00 31.15 C ATOM 3 C MET A 1 2.071 -0.893 -2.215 1.00 43.34 C ATOM 4 O MET A 1 2.189 -1.046 -3.431 1.00 64.50 O ATOM 5 CB MET A 1 3.049 1.400 -2.434 1.00 24.44 C ATOM 6 CG MET A 1 4.402 0.779 -2.744 1.00 31.15 C ATOM 7 SD MET A 1 5.692 2.014 -2.991 1.00 24.40 S ATOM 8 CE MET A 1 6.998 1.351 -1.959 1.00 34.30 C ATOM 0 H1 MET A 1 2.889 1.384 0.102 1.00 43.33 H new ATOM 0 H2 MET A 1 1.873 0.054 0.393 1.00 43.33 H new ATOM 0 H3 MET A 1 3.455 -0.193 -0.174 1.00 43.33 H new ATOM 0 HA MET A 1 1.137 0.922 -1.581 1.00 31.15 H new ATOM 0 HB2 MET A 1 2.545 1.639 -3.370 1.00 24.44 H new ATOM 0 HB3 MET A 1 3.203 2.341 -1.905 1.00 24.44 H new ATOM 0 HG2 MET A 1 4.690 0.117 -1.927 1.00 31.15 H new ATOM 0 HG3 MET A 1 4.318 0.163 -3.639 1.00 31.15 H new ATOM 0 HE1 MET A 1 7.868 2.006 -2.007 1.00 34.30 H new ATOM 0 HE2 MET A 1 6.649 1.285 -0.928 1.00 34.30 H new ATOM 0 HE3 MET A 1 7.273 0.357 -2.313 1.00 34.30 H new ATOM 18 N TRP A 2 1.880 -1.902 -1.374 1.00 13.12 N ATOM 19 CA TRP A 2 1.795 -3.281 -1.841 1.00 51.01 C ATOM 20 C TRP A 2 0.341 -3.719 -1.985 1.00 45.42 C ATOM 21 O TRP A 2 0.016 -4.562 -2.821 1.00 43.23 O ATOM 22 CB TRP A 2 2.528 -4.214 -0.876 1.00 61.11 C ATOM 23 CG TRP A 2 3.149 -5.399 -1.552 1.00 45.31 C ATOM 24 CD1 TRP A 2 4.304 -5.414 -2.281 1.00 4.03 C ATOM 25 CD2 TRP A 2 2.648 -6.740 -1.563 1.00 52.44 C ATOM 26 NE1 TRP A 2 4.551 -6.684 -2.744 1.00 50.24 N ATOM 27 CE2 TRP A 2 3.550 -7.516 -2.317 1.00 51.53 C ATOM 28 CE3 TRP A 2 1.526 -7.361 -1.009 1.00 12.25 C ATOM 29 CZ2 TRP A 2 3.362 -8.879 -2.530 1.00 12.43 C ATOM 30 CZ3 TRP A 2 1.340 -8.714 -1.220 1.00 43.45 C ATOM 31 CH2 TRP A 2 2.255 -9.461 -1.975 1.00 13.21 C ATOM 0 H TRP A 2 1.781 -1.792 -0.365 1.00 13.12 H new ATOM 0 HA TRP A 2 2.270 -3.336 -2.820 1.00 51.01 H new ATOM 0 HB2 TRP A 2 3.305 -3.652 -0.358 1.00 61.11 H new ATOM 0 HB3 TRP A 2 1.828 -4.563 -0.117 1.00 61.11 H new ATOM 0 HD1 TRP A 2 4.931 -4.554 -2.466 1.00 4.03 H new ATOM 0 HE1 TRP A 2 5.350 -6.962 -3.313 1.00 50.24 H new ATOM 0 HE3 TRP A 2 0.816 -6.793 -0.426 1.00 12.25 H new ATOM 0 HZ2 TRP A 2 4.065 -9.456 -3.112 1.00 12.43 H new ATOM 0 HZ3 TRP A 2 0.476 -9.204 -0.796 1.00 43.45 H new ATOM 0 HH2 TRP A 2 2.083 -10.517 -2.122 1.00 13.21 H new ATOM 42 N LYS A 3 -0.530 -3.141 -1.166 1.00 0.55 N ATOM 43 CA LYS A 3 -1.950 -3.469 -1.202 1.00 70.43 C ATOM 44 C LYS A 3 -2.627 -2.822 -2.406 1.00 74.21 C ATOM 45 O LYS A 3 -3.641 -3.316 -2.902 1.00 64.30 O ATOM 46 CB LYS A 3 -2.634 -3.012 0.088 1.00 30.31 C ATOM 47 CG LYS A 3 -2.524 -1.518 0.338 1.00 31.24 C ATOM 48 CD LYS A 3 -1.952 -1.224 1.715 1.00 35.12 C ATOM 49 CE LYS A 3 -2.905 -1.658 2.819 1.00 54.44 C ATOM 50 NZ LYS A 3 -3.226 -0.538 3.746 1.00 2.25 N ATOM 0 H LYS A 3 -0.277 -2.442 -0.468 1.00 0.55 H new ATOM 0 HA LYS A 3 -2.045 -4.551 -1.292 1.00 70.43 H new ATOM 0 HB2 LYS A 3 -3.688 -3.289 0.048 1.00 30.31 H new ATOM 0 HB3 LYS A 3 -2.196 -3.546 0.931 1.00 30.31 H new ATOM 0 HG2 LYS A 3 -1.890 -1.066 -0.425 1.00 31.24 H new ATOM 0 HG3 LYS A 3 -3.509 -1.059 0.246 1.00 31.24 H new ATOM 0 HD2 LYS A 3 -0.999 -1.740 1.832 1.00 35.12 H new ATOM 0 HD3 LYS A 3 -1.750 -0.157 1.806 1.00 35.12 H new ATOM 0 HE2 LYS A 3 -3.826 -2.038 2.376 1.00 54.44 H new ATOM 0 HE3 LYS A 3 -2.460 -2.479 3.381 1.00 54.44 H new ATOM 0 HZ1 LYS A 3 -3.878 -0.874 4.484 1.00 2.25 H new ATOM 0 HZ2 LYS A 3 -2.351 -0.192 4.189 1.00 2.25 H new ATOM 0 HZ3 LYS A 3 -3.674 0.235 3.214 1.00 2.25 H new ATOM 64 N THR A 4 -2.061 -1.714 -2.873 1.00 41.13 N ATOM 65 CA THR A 4 -2.610 -0.999 -4.019 1.00 23.51 C ATOM 66 C THR A 4 -2.826 -1.938 -5.200 1.00 65.34 C ATOM 67 O THR A 4 -3.942 -2.116 -5.687 1.00 34.31 O ATOM 68 CB THR A 4 -1.687 0.154 -4.456 1.00 53.02 C ATOM 69 OG1 THR A 4 -0.482 0.138 -3.683 1.00 14.04 O ATOM 70 CG2 THR A 4 -2.384 1.496 -4.291 1.00 40.24 C ATOM 0 H THR A 4 -1.222 -1.292 -2.475 1.00 41.13 H new ATOM 0 HA THR A 4 -3.569 -0.587 -3.705 1.00 23.51 H new ATOM 0 HB THR A 4 -1.443 0.016 -5.509 1.00 53.02 H new ATOM 0 HG1 THR A 4 0.273 0.406 -4.248 1.00 14.04 H new ATOM 0 HG21 THR A 4 -1.713 2.295 -4.606 1.00 40.24 H new ATOM 0 HG22 THR A 4 -3.285 1.516 -4.904 1.00 40.24 H new ATOM 0 HG23 THR A 4 -2.654 1.640 -3.245 1.00 40.24 H new ATOM 78 N PRO A 5 -1.733 -2.555 -5.674 1.00 62.04 N ATOM 79 CA PRO A 5 -1.778 -3.488 -6.805 1.00 2.45 C ATOM 80 C PRO A 5 -2.481 -4.793 -6.451 1.00 32.51 C ATOM 81 O PRO A 5 -2.880 -5.555 -7.333 1.00 22.23 O ATOM 82 CB PRO A 5 -0.300 -3.743 -7.113 1.00 13.41 C ATOM 83 CG PRO A 5 0.406 -3.482 -5.827 1.00 75.21 C ATOM 84 CD PRO A 5 -0.369 -2.390 -5.143 1.00 54.13 C ATOM 0 HA PRO A 5 -2.339 -3.082 -7.647 1.00 2.45 H new ATOM 0 HB2 PRO A 5 -0.137 -4.766 -7.453 1.00 13.41 H new ATOM 0 HB3 PRO A 5 0.059 -3.083 -7.903 1.00 13.41 H new ATOM 0 HG2 PRO A 5 0.440 -4.381 -5.211 1.00 75.21 H new ATOM 0 HG3 PRO A 5 1.438 -3.177 -6.003 1.00 75.21 H new ATOM 0 HD2 PRO A 5 -0.344 -2.498 -4.059 1.00 54.13 H new ATOM 0 HD3 PRO A 5 0.036 -1.405 -5.374 1.00 54.13 H new ATOM 92 N THR A 6 -2.632 -5.047 -5.155 1.00 22.24 N ATOM 93 CA THR A 6 -3.287 -6.261 -4.684 1.00 64.34 C ATOM 94 C THR A 6 -4.794 -6.190 -4.897 1.00 35.22 C ATOM 95 O THR A 6 -5.436 -7.195 -5.208 1.00 11.33 O ATOM 96 CB THR A 6 -3.001 -6.512 -3.192 1.00 12.54 C ATOM 97 OG1 THR A 6 -1.592 -6.656 -2.980 1.00 34.52 O ATOM 98 CG2 THR A 6 -3.723 -7.759 -2.704 1.00 53.51 C ATOM 0 H THR A 6 -2.309 -4.427 -4.412 1.00 22.24 H new ATOM 0 HA THR A 6 -2.879 -7.087 -5.267 1.00 64.34 H new ATOM 0 HB THR A 6 -3.367 -5.655 -2.626 1.00 12.54 H new ATOM 0 HG1 THR A 6 -1.138 -5.821 -3.219 1.00 34.52 H new ATOM 0 HG21 THR A 6 -3.505 -7.915 -1.647 1.00 53.51 H new ATOM 0 HG22 THR A 6 -4.797 -7.634 -2.839 1.00 53.51 H new ATOM 0 HG23 THR A 6 -3.384 -8.623 -3.276 1.00 53.51 H new ATOM 106 N LEU A 7 -5.355 -4.998 -4.728 1.00 13.10 N ATOM 107 CA LEU A 7 -6.789 -4.795 -4.902 1.00 75.42 C ATOM 108 C LEU A 7 -7.115 -4.415 -6.343 1.00 63.11 C ATOM 109 O LEU A 7 -8.274 -4.437 -6.756 1.00 14.50 O ATOM 110 CB LEU A 7 -7.290 -3.708 -3.950 1.00 53.23 C ATOM 111 CG LEU A 7 -7.730 -4.180 -2.564 1.00 55.21 C ATOM 112 CD1 LEU A 7 -7.308 -3.178 -1.500 1.00 74.42 C ATOM 113 CD2 LEU A 7 -9.236 -4.397 -2.528 1.00 13.53 C ATOM 0 H LEU A 7 -4.839 -4.157 -4.471 1.00 13.10 H new ATOM 0 HA LEU A 7 -7.294 -5.733 -4.670 1.00 75.42 H new ATOM 0 HB2 LEU A 7 -6.498 -2.969 -3.826 1.00 53.23 H new ATOM 0 HB3 LEU A 7 -8.130 -3.199 -4.422 1.00 53.23 H new ATOM 0 HG LEU A 7 -7.241 -5.131 -2.352 1.00 55.21 H new ATOM 0 HD11 LEU A 7 -7.630 -3.531 -0.520 1.00 74.42 H new ATOM 0 HD12 LEU A 7 -6.223 -3.072 -1.510 1.00 74.42 H new ATOM 0 HD13 LEU A 7 -7.768 -2.212 -1.707 1.00 74.42 H new ATOM 0 HD21 LEU A 7 -9.532 -4.733 -1.534 1.00 13.53 H new ATOM 0 HD22 LEU A 7 -9.744 -3.461 -2.761 1.00 13.53 H new ATOM 0 HD23 LEU A 7 -9.512 -5.153 -3.263 1.00 13.53 H new ATOM 125 N LYS A 8 -6.083 -4.069 -7.105 1.00 61.04 N ATOM 126 CA LYS A 8 -6.257 -3.687 -8.502 1.00 23.21 C ATOM 127 C LYS A 8 -6.174 -4.907 -9.414 1.00 22.12 C ATOM 128 O LYS A 8 -7.146 -5.264 -10.079 1.00 53.02 O ATOM 129 CB LYS A 8 -5.196 -2.661 -8.907 1.00 71.23 C ATOM 130 CG LYS A 8 -5.569 -1.855 -10.140 1.00 31.44 C ATOM 131 CD LYS A 8 -5.562 -0.363 -9.853 1.00 70.24 C ATOM 132 CE LYS A 8 -5.949 0.442 -11.084 1.00 53.31 C ATOM 133 NZ LYS A 8 -5.394 1.823 -11.040 1.00 53.53 N ATOM 0 H LYS A 8 -5.117 -4.045 -6.779 1.00 61.04 H new ATOM 0 HA LYS A 8 -7.246 -3.241 -8.611 1.00 23.21 H new ATOM 0 HB2 LYS A 8 -5.026 -1.978 -8.074 1.00 71.23 H new ATOM 0 HB3 LYS A 8 -4.254 -3.178 -9.092 1.00 71.23 H new ATOM 0 HG2 LYS A 8 -4.868 -2.075 -10.945 1.00 31.44 H new ATOM 0 HG3 LYS A 8 -6.558 -2.155 -10.487 1.00 31.44 H new ATOM 0 HD2 LYS A 8 -6.255 -0.144 -9.041 1.00 70.24 H new ATOM 0 HD3 LYS A 8 -4.571 -0.061 -9.516 1.00 70.24 H new ATOM 0 HE2 LYS A 8 -5.588 -0.066 -11.978 1.00 53.31 H new ATOM 0 HE3 LYS A 8 -7.035 0.489 -11.160 1.00 53.31 H new ATOM 0 HZ1 LYS A 8 -5.680 2.339 -11.896 1.00 53.53 H new ATOM 0 HZ2 LYS A 8 -5.758 2.317 -10.200 1.00 53.53 H new ATOM 0 HZ3 LYS A 8 -4.356 1.779 -10.993 1.00 53.53 H new ATOM 147 N TYR A 9 -5.008 -5.543 -9.439 1.00 20.24 N ATOM 148 CA TYR A 9 -4.798 -6.723 -10.270 1.00 14.23 C ATOM 149 C TYR A 9 -5.280 -7.983 -9.558 1.00 21.32 C ATOM 150 O TYR A 9 -5.946 -8.831 -10.153 1.00 44.21 O ATOM 151 CB TYR A 9 -3.319 -6.861 -10.631 1.00 64.51 C ATOM 152 CG TYR A 9 -3.049 -6.786 -12.117 1.00 24.41 C ATOM 153 CD1 TYR A 9 -2.815 -5.566 -12.739 1.00 63.34 C ATOM 154 CD2 TYR A 9 -3.028 -7.935 -12.898 1.00 53.14 C ATOM 155 CE1 TYR A 9 -2.568 -5.493 -14.097 1.00 12.42 C ATOM 156 CE2 TYR A 9 -2.781 -7.871 -14.256 1.00 12.10 C ATOM 157 CZ TYR A 9 -2.552 -6.648 -14.851 1.00 10.44 C ATOM 158 OH TYR A 9 -2.307 -6.579 -16.203 1.00 21.51 O ATOM 0 H TYR A 9 -4.194 -5.261 -8.893 1.00 20.24 H new ATOM 0 HA TYR A 9 -5.378 -6.600 -11.185 1.00 14.23 H new ATOM 0 HB2 TYR A 9 -2.756 -6.075 -10.128 1.00 64.51 H new ATOM 0 HB3 TYR A 9 -2.948 -7.813 -10.250 1.00 64.51 H new ATOM 0 HD1 TYR A 9 -2.826 -4.660 -12.152 1.00 63.34 H new ATOM 0 HD2 TYR A 9 -3.208 -8.894 -12.436 1.00 53.14 H new ATOM 0 HE1 TYR A 9 -2.388 -4.537 -14.565 1.00 12.42 H new ATOM 0 HE2 TYR A 9 -2.767 -8.774 -14.848 1.00 12.10 H new ATOM 0 HH TYR A 9 -2.330 -7.481 -16.586 1.00 21.51 H new ATOM 168 N PHE A 10 -4.939 -8.099 -8.279 1.00 24.53 N ATOM 169 CA PHE A 10 -5.335 -9.256 -7.484 1.00 2.03 C ATOM 170 C PHE A 10 -6.720 -9.051 -6.878 1.00 11.42 C ATOM 171 O PHE A 10 -7.266 -9.944 -6.232 1.00 2.14 O ATOM 172 CB PHE A 10 -4.313 -9.513 -6.374 1.00 13.21 C ATOM 173 CG PHE A 10 -3.387 -10.659 -6.665 1.00 35.12 C ATOM 174 CD1 PHE A 10 -3.766 -11.962 -6.382 1.00 51.44 C ATOM 175 CD2 PHE A 10 -2.138 -10.434 -7.220 1.00 72.03 C ATOM 176 CE1 PHE A 10 -2.917 -13.019 -6.649 1.00 43.13 C ATOM 177 CE2 PHE A 10 -1.285 -11.487 -7.490 1.00 22.23 C ATOM 178 CZ PHE A 10 -1.674 -12.781 -7.203 1.00 20.13 C ATOM 0 H PHE A 10 -4.389 -7.406 -7.771 1.00 24.53 H new ATOM 0 HA PHE A 10 -5.371 -10.123 -8.143 1.00 2.03 H new ATOM 0 HB2 PHE A 10 -3.723 -8.610 -6.218 1.00 13.21 H new ATOM 0 HB3 PHE A 10 -4.843 -9.712 -5.442 1.00 13.21 H new ATOM 0 HD1 PHE A 10 -4.736 -12.153 -5.948 1.00 51.44 H new ATOM 0 HD2 PHE A 10 -1.827 -9.424 -7.444 1.00 72.03 H new ATOM 0 HE1 PHE A 10 -3.225 -14.030 -6.425 1.00 43.13 H new ATOM 0 HE2 PHE A 10 -0.315 -11.298 -7.925 1.00 22.23 H new ATOM 0 HZ PHE A 10 -1.008 -13.605 -7.411 1.00 20.13 H new ATOM 188 N GLY A 11 -7.283 -7.865 -7.092 1.00 34.23 N ATOM 189 CA GLY A 11 -8.599 -7.562 -6.560 1.00 74.51 C ATOM 190 C GLY A 11 -9.623 -8.627 -6.904 1.00 45.31 C ATOM 191 O GLY A 11 -10.176 -9.275 -6.017 1.00 71.44 O ATOM 0 H GLY A 11 -6.851 -7.109 -7.624 1.00 34.23 H new ATOM 0 HA2 GLY A 11 -8.535 -7.460 -5.477 1.00 74.51 H new ATOM 0 HA3 GLY A 11 -8.933 -6.601 -6.951 1.00 74.51 H new ATOM 195 N GLY A 12 -9.876 -8.806 -8.197 1.00 51.11 N ATOM 196 CA GLY A 12 -10.841 -9.799 -8.633 1.00 43.52 C ATOM 197 C GLY A 12 -10.527 -11.184 -8.104 1.00 0.35 C ATOM 198 O GLY A 12 -11.415 -12.029 -7.990 1.00 12.31 O ATOM 0 H GLY A 12 -9.430 -8.282 -8.950 1.00 51.11 H new ATOM 0 HA2 GLY A 12 -11.836 -9.504 -8.301 1.00 43.52 H new ATOM 0 HA3 GLY A 12 -10.863 -9.826 -9.722 1.00 43.52 H new ATOM 202 N PHE A 13 -9.260 -11.419 -7.780 1.00 3.31 N ATOM 203 CA PHE A 13 -8.830 -12.712 -7.262 1.00 32.41 C ATOM 204 C PHE A 13 -9.117 -12.822 -5.767 1.00 61.12 C ATOM 205 O PHE A 13 -9.406 -13.904 -5.258 1.00 11.13 O ATOM 206 CB PHE A 13 -7.337 -12.920 -7.523 1.00 1.22 C ATOM 207 CG PHE A 13 -6.862 -14.311 -7.216 1.00 34.51 C ATOM 208 CD1 PHE A 13 -6.819 -14.770 -5.909 1.00 73.42 C ATOM 209 CD2 PHE A 13 -6.460 -15.161 -8.234 1.00 1.21 C ATOM 210 CE1 PHE A 13 -6.382 -16.050 -5.624 1.00 73.21 C ATOM 211 CE2 PHE A 13 -6.022 -16.442 -7.955 1.00 13.11 C ATOM 212 CZ PHE A 13 -5.985 -16.887 -6.648 1.00 65.42 C ATOM 0 H PHE A 13 -8.513 -10.730 -7.867 1.00 3.31 H new ATOM 0 HA PHE A 13 -9.393 -13.488 -7.780 1.00 32.41 H new ATOM 0 HB2 PHE A 13 -7.124 -12.695 -8.568 1.00 1.22 H new ATOM 0 HB3 PHE A 13 -6.769 -12.210 -6.922 1.00 1.22 H new ATOM 0 HD1 PHE A 13 -7.130 -14.120 -5.104 1.00 73.42 H new ATOM 0 HD2 PHE A 13 -6.489 -14.818 -9.258 1.00 1.21 H new ATOM 0 HE1 PHE A 13 -6.351 -16.395 -4.601 1.00 73.21 H new ATOM 0 HE2 PHE A 13 -5.709 -17.094 -8.757 1.00 13.11 H new ATOM 0 HZ PHE A 13 -5.646 -17.888 -6.427 1.00 65.42 H new ATOM 222 N ASN A 14 -9.034 -11.693 -5.070 1.00 64.44 N ATOM 223 CA ASN A 14 -9.283 -11.662 -3.634 1.00 3.13 C ATOM 224 C ASN A 14 -10.750 -11.946 -3.330 1.00 35.42 C ATOM 225 O ASN A 14 -11.134 -12.117 -2.172 1.00 72.14 O ATOM 226 CB ASN A 14 -8.885 -10.302 -3.056 1.00 21.32 C ATOM 227 CG ASN A 14 -7.392 -10.050 -3.146 1.00 32.11 C ATOM 228 OD1 ASN A 14 -6.950 -9.101 -3.793 1.00 3.10 O ATOM 229 ND2 ASN A 14 -6.608 -10.902 -2.495 1.00 52.13 N ATOM 0 H ASN A 14 -8.796 -10.788 -5.477 1.00 64.44 H new ATOM 0 HA ASN A 14 -8.677 -12.439 -3.168 1.00 3.13 H new ATOM 0 HB2 ASN A 14 -9.417 -9.514 -3.589 1.00 21.32 H new ATOM 0 HB3 ASN A 14 -9.198 -10.248 -2.013 1.00 21.32 H new ATOM 0 HD21 ASN A 14 -5.595 -10.783 -2.519 1.00 52.13 H new ATOM 0 HD22 ASN A 14 -7.019 -11.675 -1.971 1.00 52.13 H new ATOM 236 N PHE A 15 -11.567 -11.997 -4.377 1.00 41.31 N ATOM 237 CA PHE A 15 -12.993 -12.260 -4.223 1.00 21.31 C ATOM 238 C PHE A 15 -13.233 -13.386 -3.221 1.00 3.32 C ATOM 239 O PHE A 15 -14.233 -13.390 -2.504 1.00 33.32 O ATOM 240 CB PHE A 15 -13.615 -12.623 -5.573 1.00 20.11 C ATOM 241 CG PHE A 15 -14.624 -11.621 -6.057 1.00 21.14 C ATOM 242 CD1 PHE A 15 -14.504 -10.281 -5.724 1.00 63.41 C ATOM 243 CD2 PHE A 15 -15.692 -12.019 -6.844 1.00 52.23 C ATOM 244 CE1 PHE A 15 -15.431 -9.358 -6.167 1.00 53.43 C ATOM 245 CE2 PHE A 15 -16.623 -11.099 -7.291 1.00 23.32 C ATOM 246 CZ PHE A 15 -16.491 -9.767 -6.953 1.00 13.24 C ATOM 0 H PHE A 15 -11.266 -11.860 -5.342 1.00 41.31 H new ATOM 0 HA PHE A 15 -13.465 -11.353 -3.845 1.00 21.31 H new ATOM 0 HB2 PHE A 15 -12.823 -12.717 -6.316 1.00 20.11 H new ATOM 0 HB3 PHE A 15 -14.094 -13.599 -5.493 1.00 20.11 H new ATOM 0 HD1 PHE A 15 -13.676 -9.955 -5.111 1.00 63.41 H new ATOM 0 HD2 PHE A 15 -15.799 -13.060 -7.112 1.00 52.23 H new ATOM 0 HE1 PHE A 15 -15.327 -8.317 -5.899 1.00 53.43 H new ATOM 0 HE2 PHE A 15 -17.452 -11.422 -7.903 1.00 23.32 H new ATOM 0 HZ PHE A 15 -17.215 -9.046 -7.302 1.00 13.24 H new ATOM 256 N SER A 16 -12.307 -14.339 -3.178 1.00 12.12 N ATOM 257 CA SER A 16 -12.419 -15.472 -2.267 1.00 72.54 C ATOM 258 C SER A 16 -12.134 -15.046 -0.831 1.00 10.43 C ATOM 259 O SER A 16 -12.746 -15.550 0.110 1.00 30.13 O ATOM 260 CB SER A 16 -11.453 -16.584 -2.682 1.00 75.23 C ATOM 261 OG SER A 16 -11.794 -17.107 -3.955 1.00 3.51 O ATOM 0 H SER A 16 -11.472 -14.349 -3.763 1.00 12.12 H new ATOM 0 HA SER A 16 -13.441 -15.848 -2.319 1.00 72.54 H new ATOM 0 HB2 SER A 16 -10.435 -16.195 -2.706 1.00 75.23 H new ATOM 0 HB3 SER A 16 -11.472 -17.382 -1.940 1.00 75.23 H new ATOM 0 HG SER A 16 -11.161 -17.815 -4.198 1.00 3.51 H new ATOM 267 N GLN A 17 -11.200 -14.113 -0.671 1.00 75.14 N ATOM 268 CA GLN A 17 -10.833 -13.619 0.650 1.00 12.52 C ATOM 269 C GLN A 17 -11.641 -12.376 1.010 1.00 31.14 C ATOM 270 O GLN A 17 -12.310 -12.337 2.044 1.00 43.23 O ATOM 271 CB GLN A 17 -9.338 -13.302 0.702 1.00 44.41 C ATOM 272 CG GLN A 17 -8.653 -13.802 1.963 1.00 22.33 C ATOM 273 CD GLN A 17 -7.871 -12.715 2.674 1.00 71.01 C ATOM 274 OE1 GLN A 17 -7.984 -12.546 3.888 1.00 22.14 O ATOM 275 NE2 GLN A 17 -7.072 -11.970 1.919 1.00 71.22 N ATOM 0 H GLN A 17 -10.684 -13.685 -1.440 1.00 75.14 H new ATOM 0 HA GLN A 17 -11.057 -14.399 1.377 1.00 12.52 H new ATOM 0 HB2 GLN A 17 -8.851 -13.746 -0.166 1.00 44.41 H new ATOM 0 HB3 GLN A 17 -9.201 -12.223 0.628 1.00 44.41 H new ATOM 0 HG2 GLN A 17 -9.403 -14.208 2.642 1.00 22.33 H new ATOM 0 HG3 GLN A 17 -7.979 -14.620 1.706 1.00 22.33 H new ATOM 0 HE21 GLN A 17 -7.009 -12.145 0.916 1.00 71.22 H new ATOM 0 HE22 GLN A 17 -6.521 -11.223 2.342 1.00 71.22 H new ATOM 284 N ILE A 18 -11.574 -11.364 0.152 1.00 12.34 N ATOM 285 CA ILE A 18 -12.300 -10.121 0.380 1.00 11.54 C ATOM 286 C ILE A 18 -13.798 -10.311 0.165 1.00 23.13 C ATOM 287 O ILE A 18 -14.594 -9.410 0.433 1.00 72.32 O ATOM 288 CB ILE A 18 -11.799 -8.998 -0.547 1.00 4.55 C ATOM 289 CG1 ILE A 18 -12.036 -9.371 -2.011 1.00 61.32 C ATOM 290 CG2 ILE A 18 -10.323 -8.724 -0.297 1.00 11.25 C ATOM 291 CD1 ILE A 18 -12.942 -8.406 -2.742 1.00 13.41 C ATOM 0 H ILE A 18 -11.025 -11.380 -0.707 1.00 12.34 H new ATOM 0 HA ILE A 18 -12.117 -9.835 1.416 1.00 11.54 H new ATOM 0 HB ILE A 18 -12.360 -8.089 -0.328 1.00 4.55 H new ATOM 0 HG12 ILE A 18 -11.076 -9.416 -2.526 1.00 61.32 H new ATOM 0 HG13 ILE A 18 -12.470 -10.370 -2.057 1.00 61.32 H new ATOM 0 HG21 ILE A 18 -9.983 -7.928 -0.960 1.00 11.25 H new ATOM 0 HG22 ILE A 18 -10.180 -8.419 0.740 1.00 11.25 H new ATOM 0 HG23 ILE A 18 -9.747 -9.629 -0.492 1.00 11.25 H new ATOM 0 HD11 ILE A 18 -13.065 -8.733 -3.774 1.00 13.41 H new ATOM 0 HD12 ILE A 18 -13.915 -8.378 -2.252 1.00 13.41 H new ATOM 0 HD13 ILE A 18 -12.500 -7.410 -2.728 1.00 13.41 H new ATOM 303 N LEU A 19 -14.175 -11.490 -0.318 1.00 11.42 N ATOM 304 CA LEU A 19 -15.578 -11.800 -0.567 1.00 74.33 C ATOM 305 C LEU A 19 -16.492 -10.850 0.200 1.00 5.32 C ATOM 306 O LEU A 19 -17.535 -11.254 0.713 1.00 50.41 O ATOM 307 CB LEU A 19 -15.879 -13.247 -0.170 1.00 53.41 C ATOM 308 CG LEU A 19 -17.151 -13.855 -0.763 1.00 0.32 C ATOM 309 CD1 LEU A 19 -17.057 -13.915 -2.279 1.00 70.25 C ATOM 310 CD2 LEU A 19 -17.398 -15.241 -0.186 1.00 60.12 C ATOM 0 H LEU A 19 -13.529 -12.246 -0.545 1.00 11.42 H new ATOM 0 HA LEU A 19 -15.768 -11.674 -1.633 1.00 74.33 H new ATOM 0 HB2 LEU A 19 -15.032 -13.867 -0.465 1.00 53.41 H new ATOM 0 HB3 LEU A 19 -15.948 -13.298 0.917 1.00 53.41 H new ATOM 0 HG LEU A 19 -17.994 -13.217 -0.497 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -17.971 -14.350 -2.683 1.00 70.25 H new ATOM 0 HD12 LEU A 19 -16.928 -12.908 -2.676 1.00 70.25 H new ATOM 0 HD13 LEU A 19 -16.204 -14.530 -2.567 1.00 70.25 H new ATOM 0 HD21 LEU A 19 -18.307 -15.659 -0.619 1.00 60.12 H new ATOM 0 HD22 LEU A 19 -16.553 -15.889 -0.421 1.00 60.12 H new ATOM 0 HD23 LEU A 19 -17.511 -15.170 0.896 1.00 60.12 H new TER 322 LEU A 19