USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 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 PHE N :NH3+ 141:sc= 1.17 (180deg=0.295) USER MOD Single : A 4 LYS NZ :NH3+ 144:sc= 0.355 (180deg=-1.96!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 20 THR OG1 : rot -167:sc= -1.4 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.218 F(o=-0.93,f=-0.22) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 29.403 3.771 5.397 1.00 0.00 N ATOM 2 CA PHE A 1 28.428 3.333 4.359 1.00 0.00 C ATOM 3 C PHE A 1 27.327 4.377 4.236 1.00 0.00 C ATOM 4 O PHE A 1 27.124 5.170 5.128 1.00 0.00 O ATOM 5 CB PHE A 1 27.846 2.015 4.871 1.00 0.00 C ATOM 6 CG PHE A 1 28.967 1.044 5.153 1.00 0.00 C ATOM 7 CD1 PHE A 1 29.631 0.420 4.090 1.00 0.00 C ATOM 8 CD2 PHE A 1 29.347 0.773 6.474 1.00 0.00 C ATOM 9 CE1 PHE A 1 30.673 -0.477 4.348 1.00 0.00 C ATOM 10 CE2 PHE A 1 30.391 -0.122 6.731 1.00 0.00 C ATOM 11 CZ PHE A 1 31.054 -0.748 5.668 1.00 0.00 C ATOM 0 H1 PHE A 1 29.713 2.948 5.952 1.00 0.00 H new ATOM 0 H2 PHE A 1 30.227 4.208 4.937 1.00 0.00 H new ATOM 0 H3 PHE A 1 28.951 4.463 6.028 1.00 0.00 H new ATOM 0 HA PHE A 1 28.891 3.212 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 1 27.265 2.189 5.777 1.00 0.00 H new ATOM 0 HB3 PHE A 1 27.164 1.595 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 1 29.339 0.631 3.072 1.00 0.00 H new ATOM 0 HD2 PHE A 1 28.834 1.255 7.293 1.00 0.00 H new ATOM 0 HE1 PHE A 1 31.184 -0.961 3.529 1.00 0.00 H new ATOM 0 HE2 PHE A 1 30.686 -0.330 7.749 1.00 0.00 H new ATOM 0 HZ PHE A 1 31.859 -1.440 5.866 1.00 0.00 H new ATOM 23 N GLY A 2 26.610 4.382 3.151 1.00 0.00 N ATOM 24 CA GLY A 2 25.517 5.377 2.988 1.00 0.00 C ATOM 25 C GLY A 2 24.254 4.642 2.550 1.00 0.00 C ATOM 26 O GLY A 2 23.489 5.122 1.741 1.00 0.00 O ATOM 0 H GLY A 2 26.733 3.739 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 2 25.342 5.905 3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.795 6.127 2.247 1.00 0.00 H new ATOM 30 N PHE A 3 24.041 3.471 3.076 1.00 0.00 N ATOM 31 CA PHE A 3 22.840 2.685 2.692 1.00 0.00 C ATOM 32 C PHE A 3 21.571 3.494 2.932 1.00 0.00 C ATOM 33 O PHE A 3 20.655 3.464 2.145 1.00 0.00 O ATOM 34 CB PHE A 3 22.860 1.462 3.604 1.00 0.00 C ATOM 35 CG PHE A 3 24.114 0.659 3.350 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.560 0.447 2.039 1.00 0.00 C ATOM 37 CD2 PHE A 3 24.833 0.128 4.428 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.724 -0.296 1.808 1.00 0.00 C ATOM 39 CE2 PHE A 3 25.997 -0.614 4.196 1.00 0.00 C ATOM 40 CZ PHE A 3 26.442 -0.826 2.886 1.00 0.00 C ATOM 0 H PHE A 3 24.651 3.022 3.759 1.00 0.00 H new ATOM 0 HA PHE A 3 22.852 2.416 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 3 22.821 1.774 4.648 1.00 0.00 H new ATOM 0 HB3 PHE A 3 21.979 0.846 3.422 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.006 0.856 1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.489 0.291 5.439 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.068 -0.460 0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 3 26.552 -1.023 5.028 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.340 -1.399 2.707 1.00 0.00 H new ATOM 50 N LYS A 4 21.507 4.197 4.028 1.00 0.00 N ATOM 51 CA LYS A 4 20.286 4.997 4.338 1.00 0.00 C ATOM 52 C LYS A 4 19.839 5.810 3.121 1.00 0.00 C ATOM 53 O LYS A 4 18.662 5.955 2.859 1.00 0.00 O ATOM 54 CB LYS A 4 20.686 5.935 5.473 1.00 0.00 C ATOM 55 CG LYS A 4 21.862 6.804 5.029 1.00 0.00 C ATOM 56 CD LYS A 4 22.519 7.429 6.253 1.00 0.00 C ATOM 57 CE LYS A 4 23.312 8.673 5.829 1.00 0.00 C ATOM 58 NZ LYS A 4 22.342 9.531 5.089 1.00 0.00 N ATOM 0 H LYS A 4 22.249 4.253 4.725 1.00 0.00 H new ATOM 0 HA LYS A 4 19.452 4.351 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 4 19.841 6.564 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.960 5.358 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 4 22.587 6.202 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.517 7.584 4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.761 7.701 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.182 6.708 6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 4 23.716 9.195 6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.158 8.403 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.539 10.532 5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.436 9.359 4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.374 9.301 5.391 1.00 0.00 H new ATOM 72 N ASP A 5 20.764 6.353 2.382 1.00 0.00 N ATOM 73 CA ASP A 5 20.374 7.161 1.198 1.00 0.00 C ATOM 74 C ASP A 5 19.811 6.246 0.128 1.00 0.00 C ATOM 75 O ASP A 5 18.842 6.569 -0.534 1.00 0.00 O ATOM 76 CB ASP A 5 21.657 7.831 0.711 1.00 0.00 C ATOM 77 CG ASP A 5 21.787 9.197 1.379 1.00 0.00 C ATOM 78 OD1 ASP A 5 22.098 9.230 2.561 1.00 0.00 O ATOM 79 OD2 ASP A 5 21.541 10.186 0.710 1.00 0.00 O ATOM 0 H ASP A 5 21.767 6.272 2.546 1.00 0.00 H new ATOM 0 HA ASP A 5 19.610 7.901 1.436 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.520 7.211 0.951 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.636 7.942 -0.373 1.00 0.00 H new ATOM 85 N ILE A 6 20.397 5.100 -0.038 1.00 0.00 N ATOM 86 CA ILE A 6 19.880 4.154 -1.053 1.00 0.00 C ATOM 87 C ILE A 6 18.517 3.650 -0.593 1.00 0.00 C ATOM 88 O ILE A 6 17.599 3.519 -1.373 1.00 0.00 O ATOM 89 CB ILE A 6 20.897 3.010 -1.105 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.316 3.581 -1.146 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.662 2.167 -2.361 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.098 2.911 -2.278 1.00 0.00 C ATOM 0 H ILE A 6 21.211 4.778 0.485 1.00 0.00 H new ATOM 0 HA ILE A 6 19.757 4.607 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 6 20.777 2.389 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.282 4.659 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.816 3.411 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.387 1.354 -2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.654 1.753 -2.338 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.777 2.793 -3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.110 3.315 -2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.142 1.836 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.600 3.104 -3.228 1.00 0.00 H new ATOM 104 N ILE A 7 18.378 3.376 0.673 1.00 0.00 N ATOM 105 CA ILE A 7 17.073 2.890 1.186 1.00 0.00 C ATOM 106 C ILE A 7 15.988 3.897 0.827 1.00 0.00 C ATOM 107 O ILE A 7 14.905 3.534 0.422 1.00 0.00 O ATOM 108 CB ILE A 7 17.245 2.793 2.703 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.401 1.847 3.027 1.00 0.00 C ATOM 110 CG2 ILE A 7 15.964 2.246 3.336 1.00 0.00 C ATOM 111 CD1 ILE A 7 17.860 0.628 3.775 1.00 0.00 C ATOM 0 H ILE A 7 19.114 3.468 1.374 1.00 0.00 H new ATOM 0 HA ILE A 7 16.783 1.930 0.760 1.00 0.00 H new ATOM 0 HB ILE A 7 17.455 3.786 3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.898 1.534 2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.147 2.360 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.092 2.179 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.133 2.914 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 7 15.754 1.255 2.933 1.00 0.00 H new ATOM 0 HD11 ILE A 7 18.681 -0.050 4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.382 0.951 4.700 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.130 0.112 3.151 1.00 0.00 H new ATOM 123 N ARG A 8 16.267 5.160 0.969 1.00 0.00 N ATOM 124 CA ARG A 8 15.239 6.175 0.624 1.00 0.00 C ATOM 125 C ARG A 8 14.878 6.029 -0.853 1.00 0.00 C ATOM 126 O ARG A 8 13.717 6.022 -1.228 1.00 0.00 O ATOM 127 CB ARG A 8 15.901 7.531 0.905 1.00 0.00 C ATOM 128 CG ARG A 8 15.380 8.588 -0.072 1.00 0.00 C ATOM 129 CD ARG A 8 16.466 8.901 -1.108 1.00 0.00 C ATOM 130 NE ARG A 8 17.125 10.141 -0.619 1.00 0.00 N ATOM 131 CZ ARG A 8 18.347 10.084 -0.140 1.00 0.00 C ATOM 132 NH1 ARG A 8 19.362 9.888 -0.958 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.553 10.206 1.157 1.00 0.00 N ATOM 0 H ARG A 8 17.155 5.531 1.306 1.00 0.00 H new ATOM 0 HA ARG A 8 14.318 6.067 1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.694 7.839 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.983 7.441 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.480 8.227 -0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.104 9.494 0.468 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.180 8.082 -1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.035 9.048 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 8 16.630 11.032 -0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.197 9.781 -1.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.312 9.843 -0.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.764 10.345 1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.502 10.162 1.529 1.00 0.00 H new ATOM 147 N ALA A 9 15.862 5.905 -1.696 1.00 0.00 N ATOM 148 CA ALA A 9 15.569 5.753 -3.144 1.00 0.00 C ATOM 149 C ALA A 9 14.824 4.448 -3.366 1.00 0.00 C ATOM 150 O ALA A 9 13.868 4.381 -4.113 1.00 0.00 O ATOM 151 CB ALA A 9 16.928 5.709 -3.842 1.00 0.00 C ATOM 0 H ALA A 9 16.851 5.902 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 9 14.953 6.565 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.782 5.598 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.469 6.634 -3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.504 4.864 -3.465 1.00 0.00 H new ATOM 157 N ILE A 10 15.256 3.411 -2.718 1.00 0.00 N ATOM 158 CA ILE A 10 14.577 2.107 -2.885 1.00 0.00 C ATOM 159 C ILE A 10 13.159 2.202 -2.336 1.00 0.00 C ATOM 160 O ILE A 10 12.240 1.631 -2.876 1.00 0.00 O ATOM 161 CB ILE A 10 15.410 1.106 -2.084 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.834 1.059 -2.644 1.00 0.00 C ATOM 163 CG2 ILE A 10 14.787 -0.287 -2.194 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.009 -0.214 -3.473 1.00 0.00 C ATOM 0 H ILE A 10 16.051 3.411 -2.079 1.00 0.00 H new ATOM 0 HA ILE A 10 14.501 1.804 -3.929 1.00 0.00 H new ATOM 0 HB ILE A 10 15.434 1.417 -1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.024 1.937 -3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.558 1.079 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.383 -0.998 -1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.772 -0.264 -1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.762 -0.593 -3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.022 -0.251 -3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.836 -1.086 -2.842 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.294 -0.214 -4.295 1.00 0.00 H new ATOM 176 N ARG A 11 12.968 2.918 -1.272 1.00 0.00 N ATOM 177 CA ARG A 11 11.598 3.036 -0.717 1.00 0.00 C ATOM 178 C ARG A 11 10.678 3.621 -1.779 1.00 0.00 C ATOM 179 O ARG A 11 9.513 3.293 -1.850 1.00 0.00 O ATOM 180 CB ARG A 11 11.706 3.985 0.478 1.00 0.00 C ATOM 181 CG ARG A 11 10.965 3.384 1.673 1.00 0.00 C ATOM 182 CD ARG A 11 9.484 3.190 1.315 1.00 0.00 C ATOM 183 NE ARG A 11 8.726 3.795 2.444 1.00 0.00 N ATOM 184 CZ ARG A 11 8.035 4.895 2.247 1.00 0.00 C ATOM 185 NH1 ARG A 11 6.832 4.820 1.708 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.559 6.063 2.570 1.00 0.00 N ATOM 0 H ARG A 11 13.694 3.424 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 11 11.191 2.071 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.753 4.151 0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.282 4.957 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.412 2.428 1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.058 4.040 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.240 3.678 0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.242 2.133 1.200 1.00 0.00 H new ATOM 0 HE ARG A 11 8.743 3.358 3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.445 3.913 1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.289 5.669 1.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.496 6.108 2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.027 6.920 2.419 1.00 0.00 H new ATOM 200 N ARG A 12 11.187 4.487 -2.601 1.00 0.00 N ATOM 201 CA ARG A 12 10.327 5.084 -3.654 1.00 0.00 C ATOM 202 C ARG A 12 10.274 4.163 -4.869 1.00 0.00 C ATOM 203 O ARG A 12 9.221 3.898 -5.409 1.00 0.00 O ATOM 204 CB ARG A 12 10.990 6.417 -4.015 1.00 0.00 C ATOM 205 CG ARG A 12 10.667 6.783 -5.468 1.00 0.00 C ATOM 206 CD ARG A 12 10.441 8.294 -5.585 1.00 0.00 C ATOM 207 NE ARG A 12 9.424 8.619 -4.548 1.00 0.00 N ATOM 208 CZ ARG A 12 9.333 9.849 -4.096 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.158 10.260 -3.150 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.429 10.668 -4.604 1.00 0.00 N ATOM 0 H ARG A 12 12.155 4.807 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 12 9.301 5.226 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.637 7.202 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.069 6.345 -3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.485 6.477 -6.120 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.778 6.246 -5.799 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.366 8.845 -5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.088 8.563 -6.580 1.00 0.00 H new ATOM 0 HE ARG A 12 8.803 7.893 -4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.861 9.623 -2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.092 11.214 -2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.806 10.344 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.354 11.624 -4.256 1.00 0.00 H new ATOM 224 N ILE A 13 11.394 3.681 -5.314 1.00 0.00 N ATOM 225 CA ILE A 13 11.379 2.793 -6.504 1.00 0.00 C ATOM 226 C ILE A 13 10.697 1.467 -6.164 1.00 0.00 C ATOM 227 O ILE A 13 10.173 0.789 -7.026 1.00 0.00 O ATOM 228 CB ILE A 13 12.851 2.576 -6.858 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.957 2.001 -8.269 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.487 1.597 -5.876 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.593 3.078 -9.289 1.00 0.00 C ATOM 0 H ILE A 13 12.313 3.861 -4.910 1.00 0.00 H new ATOM 0 HA ILE A 13 10.825 3.225 -7.337 1.00 0.00 H new ATOM 0 HB ILE A 13 13.371 3.533 -6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.970 1.641 -8.451 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.290 1.145 -8.375 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.535 1.449 -6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.418 1.999 -4.865 1.00 0.00 H new ATOM 0 HG23 ILE A 13 12.963 0.642 -5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.669 2.666 -10.295 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.572 3.417 -9.112 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.278 3.920 -9.189 1.00 0.00 H new ATOM 243 N ALA A 14 10.716 1.077 -4.924 1.00 0.00 N ATOM 244 CA ALA A 14 10.089 -0.216 -4.552 1.00 0.00 C ATOM 245 C ALA A 14 8.591 -0.070 -4.343 1.00 0.00 C ATOM 246 O ALA A 14 7.914 -1.052 -4.222 1.00 0.00 O ATOM 247 CB ALA A 14 10.737 -0.646 -3.236 1.00 0.00 C ATOM 0 H ALA A 14 11.137 1.596 -4.154 1.00 0.00 H new ATOM 0 HA ALA A 14 10.237 -0.946 -5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.311 -1.596 -2.914 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.811 -0.760 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.551 0.111 -2.474 1.00 0.00 H new ATOM 253 N VAL A 15 8.059 1.120 -4.275 1.00 0.00 N ATOM 254 CA VAL A 15 6.589 1.236 -4.051 1.00 0.00 C ATOM 255 C VAL A 15 5.831 0.228 -4.934 1.00 0.00 C ATOM 256 O VAL A 15 5.034 -0.542 -4.435 1.00 0.00 O ATOM 257 CB VAL A 15 6.230 2.685 -4.396 1.00 0.00 C ATOM 258 CG1 VAL A 15 4.719 2.885 -4.283 1.00 0.00 C ATOM 259 CG2 VAL A 15 6.931 3.628 -3.416 1.00 0.00 C ATOM 0 H VAL A 15 8.566 2.001 -4.363 1.00 0.00 H new ATOM 0 HA VAL A 15 6.309 1.005 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 15 6.551 2.900 -5.415 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.469 3.917 -4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.210 2.213 -4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.398 2.667 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.677 4.660 -3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.606 3.404 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.010 3.493 -3.490 1.00 0.00 H new ATOM 269 N PRO A 16 6.102 0.234 -6.214 1.00 0.00 N ATOM 270 CA PRO A 16 5.421 -0.726 -7.112 1.00 0.00 C ATOM 271 C PRO A 16 5.962 -2.140 -6.877 1.00 0.00 C ATOM 272 O PRO A 16 5.213 -3.096 -6.800 1.00 0.00 O ATOM 273 CB PRO A 16 5.775 -0.230 -8.511 1.00 0.00 C ATOM 274 CG PRO A 16 7.048 0.540 -8.341 1.00 0.00 C ATOM 275 CD PRO A 16 7.034 1.107 -6.944 1.00 0.00 C ATOM 0 HA PRO A 16 4.344 -0.778 -6.950 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.907 -1.062 -9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.984 0.400 -8.918 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.913 -0.107 -8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.119 1.337 -9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.028 1.092 -6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.698 2.144 -6.938 1.00 0.00 H new ATOM 283 N VAL A 17 7.256 -2.271 -6.761 1.00 0.00 N ATOM 284 CA VAL A 17 7.858 -3.615 -6.532 1.00 0.00 C ATOM 285 C VAL A 17 7.279 -4.229 -5.259 1.00 0.00 C ATOM 286 O VAL A 17 7.106 -5.425 -5.157 1.00 0.00 O ATOM 287 CB VAL A 17 9.362 -3.363 -6.381 1.00 0.00 C ATOM 288 CG1 VAL A 17 10.115 -4.693 -6.425 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.852 -2.470 -7.526 1.00 0.00 C ATOM 0 H VAL A 17 7.924 -1.502 -6.815 1.00 0.00 H new ATOM 0 HA VAL A 17 7.650 -4.310 -7.346 1.00 0.00 H new ATOM 0 HB VAL A 17 9.547 -2.870 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.184 -4.510 -6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.773 -5.332 -5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.926 -5.187 -7.378 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.922 -2.292 -7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.662 -2.963 -8.479 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.321 -1.518 -7.498 1.00 0.00 H new ATOM 299 N VAL A 18 6.968 -3.426 -4.290 1.00 0.00 N ATOM 300 CA VAL A 18 6.390 -3.971 -3.047 1.00 0.00 C ATOM 301 C VAL A 18 5.060 -4.628 -3.403 1.00 0.00 C ATOM 302 O VAL A 18 4.775 -5.734 -3.009 1.00 0.00 O ATOM 303 CB VAL A 18 6.201 -2.751 -2.138 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.451 -3.148 -0.870 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.570 -2.191 -1.750 1.00 0.00 C ATOM 0 H VAL A 18 7.090 -2.414 -4.308 1.00 0.00 H new ATOM 0 HA VAL A 18 7.007 -4.722 -2.553 1.00 0.00 H new ATOM 0 HB VAL A 18 5.625 -1.997 -2.675 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.324 -2.272 -0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.473 -3.549 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.020 -3.907 -0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.438 -1.323 -1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.139 -2.955 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.110 -1.895 -2.649 1.00 0.00 H new ATOM 315 N SER A 19 4.257 -3.963 -4.169 1.00 0.00 N ATOM 316 CA SER A 19 2.962 -4.560 -4.565 1.00 0.00 C ATOM 317 C SER A 19 3.192 -5.861 -5.341 1.00 0.00 C ATOM 318 O SER A 19 2.333 -6.716 -5.394 1.00 0.00 O ATOM 319 CB SER A 19 2.323 -3.505 -5.458 1.00 0.00 C ATOM 320 OG SER A 19 2.400 -2.239 -4.809 1.00 0.00 O ATOM 0 H SER A 19 4.440 -3.030 -4.539 1.00 0.00 H new ATOM 0 HA SER A 19 2.335 -4.816 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.834 -3.467 -6.420 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.283 -3.762 -5.659 1.00 0.00 H new ATOM 0 HG SER A 19 1.992 -1.554 -5.379 1.00 0.00 H new ATOM 326 N THR A 20 4.324 -6.017 -5.961 1.00 0.00 N ATOM 327 CA THR A 20 4.562 -7.260 -6.733 1.00 0.00 C ATOM 328 C THR A 20 5.333 -8.299 -5.904 1.00 0.00 C ATOM 329 O THR A 20 5.226 -9.487 -6.135 1.00 0.00 O ATOM 330 CB THR A 20 5.393 -6.797 -7.925 1.00 0.00 C ATOM 331 OG1 THR A 20 5.787 -5.442 -7.720 1.00 0.00 O ATOM 332 CG2 THR A 20 4.562 -6.909 -9.204 1.00 0.00 C ATOM 0 H THR A 20 5.089 -5.342 -5.966 1.00 0.00 H new ATOM 0 HA THR A 20 3.633 -7.749 -7.025 1.00 0.00 H new ATOM 0 HB THR A 20 6.280 -7.423 -8.022 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.139 -5.073 -8.557 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.157 -6.578 -10.055 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.262 -7.946 -9.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.674 -6.283 -9.117 1.00 0.00 H new ATOM 340 N LEU A 21 6.131 -7.871 -4.968 1.00 0.00 N ATOM 341 CA LEU A 21 6.922 -8.854 -4.173 1.00 0.00 C ATOM 342 C LEU A 21 6.366 -9.022 -2.760 1.00 0.00 C ATOM 343 O LEU A 21 6.465 -10.081 -2.177 1.00 0.00 O ATOM 344 CB LEU A 21 8.336 -8.277 -4.108 1.00 0.00 C ATOM 345 CG LEU A 21 8.898 -8.123 -5.526 1.00 0.00 C ATOM 346 CD1 LEU A 21 10.396 -7.819 -5.452 1.00 0.00 C ATOM 347 CD2 LEU A 21 8.685 -9.422 -6.307 1.00 0.00 C ATOM 0 H LEU A 21 6.271 -6.892 -4.719 1.00 0.00 H new ATOM 0 HA LEU A 21 6.889 -9.841 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.322 -7.310 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.980 -8.932 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 21 8.383 -7.306 -6.030 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.795 -7.710 -6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.553 -6.894 -4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.909 -8.637 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.085 -9.310 -7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.199 -10.239 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.619 -9.643 -6.362 1.00 0.00 H new ATOM 359 N PHE A 22 5.806 -8.000 -2.189 1.00 0.00 N ATOM 360 CA PHE A 22 5.277 -8.140 -0.809 1.00 0.00 C ATOM 361 C PHE A 22 3.962 -8.901 -0.840 1.00 0.00 C ATOM 362 O PHE A 22 2.966 -8.409 -1.333 1.00 0.00 O ATOM 363 CB PHE A 22 5.051 -6.724 -0.280 1.00 0.00 C ATOM 364 CG PHE A 22 6.339 -6.184 0.292 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.517 -6.223 -0.466 1.00 0.00 C ATOM 366 CD2 PHE A 22 6.358 -5.645 1.583 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.710 -5.724 0.067 1.00 0.00 C ATOM 368 CE2 PHE A 22 7.552 -5.144 2.116 1.00 0.00 C ATOM 369 CZ PHE A 22 8.727 -5.184 1.358 1.00 0.00 C ATOM 0 H PHE A 22 5.691 -7.079 -2.613 1.00 0.00 H new ATOM 0 HA PHE A 22 5.970 -8.689 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.699 -6.077 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.276 -6.731 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.504 -6.639 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.451 -5.615 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.618 -5.755 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.566 -4.727 3.112 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.648 -4.798 1.769 1.00 0.00 H new ATOM 379 N PRO A 23 4.002 -10.074 -0.288 1.00 0.00 N ATOM 380 CA PRO A 23 2.801 -10.933 -0.225 1.00 0.00 C ATOM 381 C PRO A 23 1.659 -10.300 0.592 1.00 0.00 C ATOM 382 O PRO A 23 0.520 -10.599 0.331 1.00 0.00 O ATOM 383 CB PRO A 23 3.314 -12.227 0.411 1.00 0.00 C ATOM 384 CG PRO A 23 4.552 -11.827 1.146 1.00 0.00 C ATOM 385 CD PRO A 23 5.165 -10.714 0.334 1.00 0.00 C ATOM 0 HA PRO A 23 2.359 -11.093 -1.208 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.574 -12.656 1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.530 -12.981 -0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.317 -11.491 2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 23 5.240 -12.667 1.241 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.721 -10.017 0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.861 -11.096 -0.412 1.00 0.00 H new ATOM 393 N PRO A 24 1.956 -9.447 1.550 1.00 0.00 N ATOM 394 CA PRO A 24 0.865 -8.829 2.326 1.00 0.00 C ATOM 395 C PRO A 24 0.318 -7.591 1.605 1.00 0.00 C ATOM 396 O PRO A 24 -0.582 -6.942 2.088 1.00 0.00 O ATOM 397 CB PRO A 24 1.531 -8.429 3.635 1.00 0.00 C ATOM 398 CG PRO A 24 2.989 -8.266 3.317 1.00 0.00 C ATOM 399 CD PRO A 24 3.270 -8.986 2.017 1.00 0.00 C ATOM 0 HA PRO A 24 0.018 -9.501 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.109 -7.501 4.021 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.380 -9.191 4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.244 -7.210 3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.602 -8.676 4.120 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.737 -8.322 1.290 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.952 -9.823 2.168 1.00 0.00 H new ATOM 407 N ALA A 25 0.854 -7.244 0.464 1.00 0.00 N ATOM 408 CA ALA A 25 0.348 -6.034 -0.248 1.00 0.00 C ATOM 409 C ALA A 25 -0.180 -6.407 -1.629 1.00 0.00 C ATOM 410 O ALA A 25 -1.182 -5.895 -2.083 1.00 0.00 O ATOM 411 CB ALA A 25 1.556 -5.107 -0.383 1.00 0.00 C ATOM 0 H ALA A 25 1.613 -7.741 -0.002 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.473 -5.563 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.258 -4.194 -0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.935 -4.857 0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.337 -5.608 -0.955 1.00 0.00 H new ATOM 417 N ALA A 26 0.497 -7.281 -2.306 1.00 0.00 N ATOM 418 CA ALA A 26 0.047 -7.681 -3.668 1.00 0.00 C ATOM 419 C ALA A 26 -1.420 -8.135 -3.683 1.00 0.00 C ATOM 420 O ALA A 26 -2.155 -7.769 -4.576 1.00 0.00 O ATOM 421 CB ALA A 26 0.957 -8.837 -4.074 1.00 0.00 C ATOM 0 H ALA A 26 1.347 -7.740 -1.978 1.00 0.00 H new ATOM 0 HA ALA A 26 0.108 -6.837 -4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.682 -9.184 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.993 -8.499 -4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.846 -9.655 -3.362 1.00 0.00 H new ATOM 427 N PRO A 27 -1.813 -8.937 -2.721 1.00 0.00 N ATOM 428 CA PRO A 27 -3.208 -9.436 -2.698 1.00 0.00 C ATOM 429 C PRO A 27 -4.204 -8.302 -2.491 1.00 0.00 C ATOM 430 O PRO A 27 -5.188 -8.203 -3.194 1.00 0.00 O ATOM 431 CB PRO A 27 -3.229 -10.424 -1.534 1.00 0.00 C ATOM 432 CG PRO A 27 -2.098 -9.999 -0.660 1.00 0.00 C ATOM 433 CD PRO A 27 -1.040 -9.445 -1.580 1.00 0.00 C ATOM 0 HA PRO A 27 -3.500 -9.899 -3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.178 -10.387 -1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.098 -11.449 -1.881 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.423 -9.246 0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.712 -10.841 -0.086 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.465 -8.653 -1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.331 -10.214 -1.886 1.00 0.00 H new ATOM 441 N LEU A 28 -3.981 -7.442 -1.545 1.00 0.00 N ATOM 442 CA LEU A 28 -4.963 -6.345 -1.362 1.00 0.00 C ATOM 443 C LEU A 28 -4.871 -5.404 -2.552 1.00 0.00 C ATOM 444 O LEU A 28 -5.869 -4.899 -3.024 1.00 0.00 O ATOM 445 CB LEU A 28 -4.638 -5.634 -0.038 1.00 0.00 C ATOM 446 CG LEU A 28 -3.198 -5.113 -0.027 1.00 0.00 C ATOM 447 CD1 LEU A 28 -3.147 -3.705 -0.629 1.00 0.00 C ATOM 448 CD2 LEU A 28 -2.695 -5.055 1.417 1.00 0.00 C ATOM 0 H LEU A 28 -3.186 -7.447 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.985 -6.720 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.329 -4.804 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.784 -6.324 0.793 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.571 -5.782 -0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.119 -3.341 -0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.510 -3.735 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.775 -3.035 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.670 -4.685 1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.330 -4.386 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.726 -6.053 1.853 1.00 0.00 H new ATOM 460 N ALA A 29 -3.694 -5.194 -3.077 1.00 0.00 N ATOM 461 CA ALA A 29 -3.588 -4.321 -4.273 1.00 0.00 C ATOM 462 C ALA A 29 -4.457 -4.944 -5.351 1.00 0.00 C ATOM 463 O ALA A 29 -5.124 -4.271 -6.107 1.00 0.00 O ATOM 464 CB ALA A 29 -2.117 -4.346 -4.686 1.00 0.00 C ATOM 0 H ALA A 29 -2.816 -5.584 -2.734 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.910 -3.295 -4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.975 -3.718 -5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.503 -3.969 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.822 -5.369 -4.919 1.00 0.00 H new ATOM 470 N HIS A 30 -4.464 -6.244 -5.394 1.00 0.00 N ATOM 471 CA HIS A 30 -5.302 -6.961 -6.382 1.00 0.00 C ATOM 472 C HIS A 30 -6.756 -6.560 -6.181 1.00 0.00 C ATOM 473 O HIS A 30 -7.470 -6.263 -7.115 1.00 0.00 O ATOM 474 CB HIS A 30 -5.126 -8.437 -6.041 1.00 0.00 C ATOM 475 CG HIS A 30 -5.172 -9.253 -7.301 1.00 0.00 C ATOM 476 ND1 HIS A 30 -6.168 -10.014 -7.862 1.00 0.00 N flip ATOM 477 CD2 HIS A 30 -4.087 -9.355 -8.158 1.00 0.00 C flip ATOM 478 CE1 HIS A 30 -5.711 -10.578 -9.049 1.00 0.00 C flip ATOM 479 NE2 HIS A 30 -4.453 -10.148 -9.181 1.00 0.00 N flip ATOM 0 H HIS A 30 -3.917 -6.845 -4.778 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.026 -6.739 -7.413 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.176 -8.592 -5.530 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.912 -8.759 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.124 -8.884 -8.028 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.256 -11.225 -9.720 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.844 -10.391 -9.962 1.00 0.00 H new ATOM 487 N ALA A 31 -7.201 -6.556 -4.958 1.00 0.00 N ATOM 488 CA ALA A 31 -8.612 -6.179 -4.687 1.00 0.00 C ATOM 489 C ALA A 31 -8.834 -4.727 -5.082 1.00 0.00 C ATOM 490 O ALA A 31 -9.873 -4.372 -5.594 1.00 0.00 O ATOM 491 CB ALA A 31 -8.809 -6.352 -3.182 1.00 0.00 C ATOM 0 H ALA A 31 -6.649 -6.797 -4.135 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.315 -6.791 -5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.833 -6.089 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.618 -7.389 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.117 -5.701 -2.647 1.00 0.00 H new ATOM 497 N ILE A 32 -7.867 -3.888 -4.851 1.00 0.00 N ATOM 498 CA ILE A 32 -8.031 -2.456 -5.220 1.00 0.00 C ATOM 499 C ILE A 32 -8.347 -2.346 -6.713 1.00 0.00 C ATOM 500 O ILE A 32 -9.049 -1.454 -7.143 1.00 0.00 O ATOM 501 CB ILE A 32 -6.691 -1.794 -4.894 1.00 0.00 C ATOM 502 CG1 ILE A 32 -6.359 -2.012 -3.415 1.00 0.00 C ATOM 503 CG2 ILE A 32 -6.775 -0.291 -5.169 1.00 0.00 C ATOM 504 CD1 ILE A 32 -6.363 -0.664 -2.693 1.00 0.00 C ATOM 0 H ILE A 32 -6.973 -4.130 -4.424 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.848 -1.976 -4.681 1.00 0.00 H new ATOM 0 HB ILE A 32 -5.914 -2.237 -5.517 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -7.089 -2.683 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -5.384 -2.488 -3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.818 0.176 -4.935 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.012 -0.126 -6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -7.555 0.150 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -6.127 -0.815 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.617 -0.009 -3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -7.348 -0.206 -2.782 1.00 0.00 H new ATOM 516 N GLY A 33 -7.845 -3.244 -7.509 1.00 0.00 N ATOM 517 CA GLY A 33 -8.138 -3.177 -8.962 1.00 0.00 C ATOM 518 C GLY A 33 -9.211 -4.210 -9.296 1.00 0.00 C ATOM 519 O GLY A 33 -9.222 -4.773 -10.374 1.00 0.00 O ATOM 0 H GLY A 33 -7.247 -4.018 -7.217 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.479 -2.178 -9.232 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.234 -3.372 -9.539 1.00 0.00 H new ATOM 523 N GLU A 34 -10.106 -4.467 -8.377 1.00 0.00 N ATOM 524 CA GLU A 34 -11.185 -5.468 -8.619 1.00 0.00 C ATOM 525 C GLU A 34 -10.599 -6.783 -9.130 1.00 0.00 C ATOM 526 O GLU A 34 -11.260 -7.538 -9.811 1.00 0.00 O ATOM 527 CB GLU A 34 -12.095 -4.841 -9.675 1.00 0.00 C ATOM 528 CG GLU A 34 -12.874 -3.686 -9.051 1.00 0.00 C ATOM 529 CD GLU A 34 -14.176 -4.232 -8.470 1.00 0.00 C ATOM 530 OE1 GLU A 34 -14.287 -4.274 -7.256 1.00 0.00 O ATOM 531 OE2 GLU A 34 -15.036 -4.610 -9.248 1.00 0.00 O ATOM 0 H GLU A 34 -10.134 -4.021 -7.460 1.00 0.00 H new ATOM 0 HA GLU A 34 -11.728 -5.702 -7.703 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -11.501 -4.482 -10.516 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.784 -5.589 -10.068 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.282 -3.209 -8.270 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.085 -2.924 -9.801 1.00 0.00 H new ATOM 539 N GLY A 35 -9.376 -7.081 -8.807 1.00 0.00 N ATOM 540 CA GLY A 35 -8.795 -8.357 -9.285 1.00 0.00 C ATOM 541 C GLY A 35 -9.498 -9.496 -8.564 1.00 0.00 C ATOM 542 O GLY A 35 -10.026 -10.403 -9.173 1.00 0.00 O ATOM 0 H GLY A 35 -8.759 -6.501 -8.238 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.923 -8.453 -10.363 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.723 -8.385 -9.087 1.00 0.00 H new ATOM 546 N VAL A 36 -9.532 -9.445 -7.264 1.00 0.00 N ATOM 547 CA VAL A 36 -10.225 -10.519 -6.513 1.00 0.00 C ATOM 548 C VAL A 36 -11.702 -10.496 -6.894 1.00 0.00 C ATOM 549 O VAL A 36 -12.328 -11.522 -7.065 1.00 0.00 O ATOM 550 CB VAL A 36 -10.031 -10.174 -5.032 1.00 0.00 C ATOM 551 CG1 VAL A 36 -10.439 -11.370 -4.170 1.00 0.00 C ATOM 552 CG2 VAL A 36 -8.558 -9.843 -4.769 1.00 0.00 C ATOM 0 H VAL A 36 -9.112 -8.711 -6.694 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.839 -11.515 -6.730 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.650 -9.313 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -10.301 -11.124 -3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.487 -11.609 -4.352 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -9.821 -12.230 -4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -8.423 -9.598 -3.716 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.940 -10.704 -5.024 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.262 -8.991 -5.381 1.00 0.00 H new ATOM 562 N ASP A 37 -12.255 -9.327 -7.039 1.00 0.00 N ATOM 563 CA ASP A 37 -13.688 -9.230 -7.422 1.00 0.00 C ATOM 564 C ASP A 37 -13.886 -9.877 -8.780 1.00 0.00 C ATOM 565 O ASP A 37 -14.818 -10.622 -8.996 1.00 0.00 O ATOM 566 CB ASP A 37 -14.002 -7.740 -7.503 1.00 0.00 C ATOM 567 CG ASP A 37 -15.410 -7.502 -6.960 1.00 0.00 C ATOM 568 OD1 ASP A 37 -16.299 -8.247 -7.338 1.00 0.00 O ATOM 569 OD2 ASP A 37 -15.572 -6.596 -6.160 1.00 0.00 O ATOM 0 H ASP A 37 -11.777 -8.435 -6.909 1.00 0.00 H new ATOM 0 HA ASP A 37 -14.338 -9.733 -6.706 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -13.274 -7.169 -6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -13.932 -7.395 -8.535 1.00 0.00 H new ATOM 575 N TYR A 38 -13.004 -9.607 -9.697 1.00 0.00 N ATOM 576 CA TYR A 38 -13.130 -10.219 -11.045 1.00 0.00 C ATOM 577 C TYR A 38 -13.230 -11.727 -10.895 1.00 0.00 C ATOM 578 O TYR A 38 -14.055 -12.375 -11.504 1.00 0.00 O ATOM 579 CB TYR A 38 -11.845 -9.852 -11.787 1.00 0.00 C ATOM 580 CG TYR A 38 -12.084 -9.931 -13.274 1.00 0.00 C ATOM 581 CD1 TYR A 38 -12.396 -11.158 -13.873 1.00 0.00 C ATOM 582 CD2 TYR A 38 -11.994 -8.775 -14.054 1.00 0.00 C ATOM 583 CE1 TYR A 38 -12.618 -11.226 -15.252 1.00 0.00 C ATOM 584 CE2 TYR A 38 -12.215 -8.841 -15.432 1.00 0.00 C ATOM 585 CZ TYR A 38 -12.527 -10.067 -16.032 1.00 0.00 C ATOM 586 OH TYR A 38 -12.744 -10.133 -17.393 1.00 0.00 O ATOM 0 H TYR A 38 -12.202 -8.990 -9.572 1.00 0.00 H new ATOM 0 HA TYR A 38 -14.013 -9.869 -11.580 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -11.528 -8.846 -11.512 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -11.041 -10.529 -11.500 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -12.465 -12.051 -13.270 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.753 -7.829 -13.591 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -12.859 -12.172 -15.715 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.145 -7.947 -16.034 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.643 -9.240 -17.784 1.00 0.00 H new ATOM 596 N LEU A 39 -12.391 -12.288 -10.080 1.00 0.00 N ATOM 597 CA LEU A 39 -12.434 -13.755 -9.878 1.00 0.00 C ATOM 598 C LEU A 39 -13.745 -14.126 -9.194 1.00 0.00 C ATOM 599 O LEU A 39 -14.341 -15.142 -9.484 1.00 0.00 O ATOM 600 CB LEU A 39 -11.246 -14.074 -8.974 1.00 0.00 C ATOM 601 CG LEU A 39 -10.047 -14.498 -9.829 1.00 0.00 C ATOM 602 CD1 LEU A 39 -9.662 -13.364 -10.781 1.00 0.00 C ATOM 603 CD2 LEU A 39 -8.858 -14.821 -8.920 1.00 0.00 C ATOM 0 H LEU A 39 -11.677 -11.794 -9.545 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.380 -14.311 -10.814 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.987 -13.201 -8.375 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.509 -14.871 -8.279 1.00 0.00 H new ATOM 0 HG LEU A 39 -10.316 -15.381 -10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -8.809 -13.671 -11.386 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.505 -13.134 -11.432 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.397 -12.478 -10.204 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.006 -15.122 -9.529 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.594 -13.938 -8.338 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.127 -15.633 -8.244 1.00 0.00 H new ATOM 615 N LEU A 40 -14.200 -13.307 -8.293 1.00 0.00 N ATOM 616 CA LEU A 40 -15.480 -13.610 -7.599 1.00 0.00 C ATOM 617 C LEU A 40 -16.625 -13.536 -8.603 1.00 0.00 C ATOM 618 O LEU A 40 -17.572 -14.291 -8.539 1.00 0.00 O ATOM 619 CB LEU A 40 -15.640 -12.526 -6.530 1.00 0.00 C ATOM 620 CG LEU A 40 -15.342 -13.114 -5.148 1.00 0.00 C ATOM 621 CD1 LEU A 40 -16.470 -14.064 -4.739 1.00 0.00 C ATOM 622 CD2 LEU A 40 -14.019 -13.885 -5.188 1.00 0.00 C ATOM 0 H LEU A 40 -13.743 -12.442 -8.006 1.00 0.00 H new ATOM 0 HA LEU A 40 -15.485 -14.606 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -14.964 -11.696 -6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -16.653 -12.125 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.268 -12.303 -4.423 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.256 -14.481 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -17.412 -13.517 -4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.547 -14.872 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.811 -14.302 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -14.091 -14.693 -5.916 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -13.213 -13.210 -5.474 1.00 0.00 H new ATOM 634 N GLY A 41 -16.551 -12.627 -9.526 1.00 0.00 N ATOM 635 CA GLY A 41 -17.635 -12.506 -10.531 1.00 0.00 C ATOM 636 C GLY A 41 -18.842 -11.795 -9.918 1.00 0.00 C ATOM 637 O GLY A 41 -19.886 -11.711 -10.537 1.00 0.00 O ATOM 0 H GLY A 41 -15.785 -11.961 -9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -17.277 -11.951 -11.398 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -17.926 -13.495 -10.884 1.00 0.00 H new ATOM 641 N ASP A 42 -18.706 -11.282 -8.716 1.00 0.00 N ATOM 642 CA ASP A 42 -19.843 -10.567 -8.046 1.00 0.00 C ATOM 643 C ASP A 42 -21.162 -11.289 -8.291 1.00 0.00 C ATOM 644 O ASP A 42 -22.189 -10.662 -8.448 1.00 0.00 O ATOM 645 CB ASP A 42 -19.888 -9.177 -8.676 1.00 0.00 C ATOM 646 CG ASP A 42 -19.892 -8.122 -7.567 1.00 0.00 C ATOM 647 OD1 ASP A 42 -20.644 -7.164 -7.690 1.00 0.00 O ATOM 648 OD2 ASP A 42 -19.149 -8.290 -6.611 1.00 0.00 O ATOM 0 H ASP A 42 -17.848 -11.328 -8.166 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.697 -10.525 -6.967 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -19.027 -9.032 -9.329 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -20.779 -9.074 -9.296 1.00 0.00 H new ATOM 654 N GLU A 43 -21.140 -12.598 -8.335 1.00 0.00 N ATOM 655 CA GLU A 43 -22.391 -13.373 -8.581 1.00 0.00 C ATOM 656 C GLU A 43 -23.196 -12.741 -9.721 1.00 0.00 C ATOM 657 O GLU A 43 -24.412 -12.781 -9.732 1.00 0.00 O ATOM 658 CB GLU A 43 -23.168 -13.305 -7.267 1.00 0.00 C ATOM 659 CG GLU A 43 -22.185 -13.264 -6.094 1.00 0.00 C ATOM 660 CD GLU A 43 -22.837 -13.910 -4.873 1.00 0.00 C ATOM 661 OE1 GLU A 43 -23.666 -13.261 -4.258 1.00 0.00 O ATOM 662 OE2 GLU A 43 -22.501 -15.043 -4.576 1.00 0.00 O ATOM 0 H GLU A 43 -20.302 -13.165 -8.210 1.00 0.00 H new ATOM 0 HA GLU A 43 -22.185 -14.402 -8.877 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -23.804 -12.420 -7.254 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -23.824 -14.170 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -21.267 -13.792 -6.354 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -21.908 -12.234 -5.871 1.00 0.00 H new ATOM 670 N ALA A 44 -22.534 -12.152 -10.678 1.00 0.00 N ATOM 671 CA ALA A 44 -23.272 -11.518 -11.802 1.00 0.00 C ATOM 672 C ALA A 44 -23.763 -12.591 -12.764 1.00 0.00 C ATOM 673 O ALA A 44 -24.736 -12.410 -13.465 1.00 0.00 O ATOM 674 CB ALA A 44 -22.263 -10.606 -12.499 1.00 0.00 C ATOM 0 H ALA A 44 -21.518 -12.083 -10.729 1.00 0.00 H new ATOM 0 HA ALA A 44 -24.142 -10.960 -11.456 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -22.744 -10.107 -13.340 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -21.899 -9.859 -11.793 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -21.425 -11.201 -12.862 1.00 0.00 H new ATOM 680 N GLN A 45 -23.099 -13.708 -12.807 1.00 0.00 N ATOM 681 CA GLN A 45 -23.532 -14.791 -13.725 1.00 0.00 C ATOM 682 C GLN A 45 -23.689 -16.080 -12.934 1.00 0.00 C ATOM 683 O GLN A 45 -23.158 -17.106 -13.313 1.00 0.00 O ATOM 684 CB GLN A 45 -22.409 -14.929 -14.752 1.00 0.00 C ATOM 685 CG GLN A 45 -21.685 -13.590 -14.899 1.00 0.00 C ATOM 686 CD GLN A 45 -20.760 -13.644 -16.114 1.00 0.00 C ATOM 687 OE1 GLN A 45 -19.587 -13.346 -16.010 1.00 0.00 O ATOM 688 NE2 GLN A 45 -21.239 -14.016 -17.271 1.00 0.00 N ATOM 0 H GLN A 45 -22.274 -13.918 -12.245 1.00 0.00 H new ATOM 0 HA GLN A 45 -24.486 -14.576 -14.207 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -21.707 -15.701 -14.438 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -22.817 -15.241 -15.713 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -22.409 -12.783 -15.015 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -21.109 -13.375 -13.999 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -22.224 -14.266 -17.359 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -20.628 -14.056 -18.087 1.00 0.00 H new ATOM 697 N ALA A 46 -24.397 -16.012 -11.834 1.00 0.00 N ATOM 698 CA ALA A 46 -24.602 -17.207 -10.963 1.00 0.00 C ATOM 699 C ALA A 46 -23.316 -17.493 -10.206 1.00 0.00 C ATOM 700 O ALA A 46 -22.509 -16.587 -10.101 1.00 0.00 O ATOM 701 CB ALA A 46 -24.952 -18.376 -11.884 1.00 0.00 C ATOM 702 OXT ALA A 46 -23.161 -18.610 -9.749 1.00 0.00 O ATOM 0 H ALA A 46 -24.849 -15.162 -11.498 1.00 0.00 H new ATOM 0 HA ALA A 46 -25.399 -17.046 -10.237 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -25.111 -19.274 -11.287 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -25.861 -18.143 -12.438 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -24.134 -18.545 -12.584 1.00 0.00 H new TER 708 ALA A 46