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+ -107:sc= 0.642 (180deg=-2.57!) USER MOD Single : A 4 LYS NZ :NH3+ 144:sc= -0.603 (180deg=-2.89!) USER MOD Single : A 19 SER OG : rot -150:sc= -0.46 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.18 USER MOD Single : A 30 HIS : no HE2:sc= -3.69 X(o=-3.7,f=-3.6) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 24.505 9.555 -0.411 1.00 0.00 N ATOM 2 CA PHE A 1 25.437 8.402 -0.481 1.00 0.00 C ATOM 3 C PHE A 1 25.627 7.841 0.920 1.00 0.00 C ATOM 4 O PHE A 1 25.454 8.540 1.897 1.00 0.00 O ATOM 5 CB PHE A 1 26.754 8.966 -1.017 1.00 0.00 C ATOM 6 CG PHE A 1 27.736 7.837 -1.214 1.00 0.00 C ATOM 7 CD1 PHE A 1 27.623 6.997 -2.329 1.00 0.00 C ATOM 8 CD2 PHE A 1 28.758 7.628 -0.278 1.00 0.00 C ATOM 9 CE1 PHE A 1 28.533 5.950 -2.509 1.00 0.00 C ATOM 10 CE2 PHE A 1 29.665 6.580 -0.459 1.00 0.00 C ATOM 11 CZ PHE A 1 29.554 5.741 -1.574 1.00 0.00 C ATOM 0 H1 PHE A 1 23.585 9.282 -0.811 1.00 0.00 H new ATOM 0 H2 PHE A 1 24.380 9.841 0.581 1.00 0.00 H new ATOM 0 H3 PHE A 1 24.896 10.351 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 1 25.067 7.600 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 1 26.584 9.484 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 1 27.160 9.699 -0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 1 26.834 7.157 -3.049 1.00 0.00 H new ATOM 0 HD2 PHE A 1 28.845 8.276 0.582 1.00 0.00 H new ATOM 0 HE1 PHE A 1 28.448 5.303 -3.369 1.00 0.00 H new ATOM 0 HE2 PHE A 1 30.452 6.417 0.262 1.00 0.00 H new ATOM 0 HZ PHE A 1 30.256 4.932 -1.713 1.00 0.00 H new ATOM 23 N GLY A 2 25.972 6.593 1.032 1.00 0.00 N ATOM 24 CA GLY A 2 26.164 5.994 2.374 1.00 0.00 C ATOM 25 C GLY A 2 25.325 4.728 2.452 1.00 0.00 C ATOM 26 O GLY A 2 25.814 3.637 2.257 1.00 0.00 O ATOM 0 H GLY A 2 26.130 5.960 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 2 27.216 5.764 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.864 6.697 3.151 1.00 0.00 H new ATOM 30 N PHE A 3 24.059 4.868 2.710 1.00 0.00 N ATOM 31 CA PHE A 3 23.169 3.678 2.781 1.00 0.00 C ATOM 32 C PHE A 3 21.728 4.130 2.960 1.00 0.00 C ATOM 33 O PHE A 3 20.883 3.865 2.136 1.00 0.00 O ATOM 34 CB PHE A 3 23.622 2.881 4.001 1.00 0.00 C ATOM 35 CG PHE A 3 23.795 1.433 3.611 1.00 0.00 C ATOM 36 CD1 PHE A 3 22.679 0.589 3.533 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.071 0.933 3.324 1.00 0.00 C ATOM 38 CE1 PHE A 3 22.840 -0.752 3.169 1.00 0.00 C ATOM 39 CE2 PHE A 3 25.230 -0.409 2.960 1.00 0.00 C ATOM 40 CZ PHE A 3 24.116 -1.252 2.883 1.00 0.00 C ATOM 0 H PHE A 3 23.597 5.762 2.876 1.00 0.00 H new ATOM 0 HA PHE A 3 23.224 3.078 1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.561 3.282 4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.887 2.969 4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.694 0.974 3.754 1.00 0.00 H new ATOM 0 HD2 PHE A 3 25.932 1.582 3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 3 21.980 -1.402 3.109 1.00 0.00 H new ATOM 0 HE2 PHE A 3 26.214 -0.794 2.738 1.00 0.00 H new ATOM 0 HZ PHE A 3 24.240 -2.288 2.603 1.00 0.00 H new ATOM 50 N LYS A 4 21.442 4.816 4.033 1.00 0.00 N ATOM 51 CA LYS A 4 20.045 5.286 4.262 1.00 0.00 C ATOM 52 C LYS A 4 19.537 6.020 3.024 1.00 0.00 C ATOM 53 O LYS A 4 18.418 5.825 2.595 1.00 0.00 O ATOM 54 CB LYS A 4 20.126 6.244 5.454 1.00 0.00 C ATOM 55 CG LYS A 4 20.424 5.457 6.735 1.00 0.00 C ATOM 56 CD LYS A 4 19.110 4.992 7.374 1.00 0.00 C ATOM 57 CE LYS A 4 19.266 4.916 8.901 1.00 0.00 C ATOM 58 NZ LYS A 4 19.804 6.245 9.319 1.00 0.00 N ATOM 0 H LYS A 4 22.112 5.071 4.759 1.00 0.00 H new ATOM 0 HA LYS A 4 19.360 4.461 4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.906 6.986 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.187 6.787 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.053 4.597 6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 4 20.979 6.081 7.435 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.307 5.682 7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 4 18.830 4.015 6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 4 18.310 4.712 9.383 1.00 0.00 H new ATOM 0 HE3 LYS A 4 19.944 4.112 9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 19.395 6.512 10.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.839 6.189 9.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 19.553 6.961 8.607 1.00 0.00 H new ATOM 72 N ASP A 5 20.353 6.859 2.449 1.00 0.00 N ATOM 73 CA ASP A 5 19.918 7.604 1.234 1.00 0.00 C ATOM 74 C ASP A 5 19.583 6.620 0.119 1.00 0.00 C ATOM 75 O ASP A 5 18.720 6.869 -0.697 1.00 0.00 O ATOM 76 CB ASP A 5 21.100 8.490 0.833 1.00 0.00 C ATOM 77 CG ASP A 5 22.247 7.626 0.310 1.00 0.00 C ATOM 78 OD1 ASP A 5 22.615 7.804 -0.839 1.00 0.00 O ATOM 79 OD2 ASP A 5 22.764 6.827 1.073 1.00 0.00 O ATOM 0 H ASP A 5 21.301 7.061 2.767 1.00 0.00 H new ATOM 0 HA ASP A 5 19.026 8.202 1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.789 9.200 0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.435 9.074 1.690 1.00 0.00 H new ATOM 85 N ILE A 6 20.230 5.496 0.086 1.00 0.00 N ATOM 86 CA ILE A 6 19.907 4.503 -0.964 1.00 0.00 C ATOM 87 C ILE A 6 18.670 3.733 -0.518 1.00 0.00 C ATOM 88 O ILE A 6 17.802 3.421 -1.304 1.00 0.00 O ATOM 89 CB ILE A 6 21.124 3.577 -1.050 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.396 4.414 -1.196 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.989 2.659 -2.268 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.108 4.030 -2.493 1.00 0.00 C ATOM 0 H ILE A 6 20.965 5.223 0.738 1.00 0.00 H new ATOM 0 HA ILE A 6 19.701 4.954 -1.935 1.00 0.00 H new ATOM 0 HB ILE A 6 21.180 2.976 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.148 5.475 -1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.054 4.248 -0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.857 2.002 -2.326 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.084 2.058 -2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.930 3.263 -3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.015 4.625 -2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.369 2.972 -2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.448 4.219 -3.340 1.00 0.00 H new ATOM 104 N ILE A 7 18.581 3.436 0.746 1.00 0.00 N ATOM 105 CA ILE A 7 17.398 2.698 1.247 1.00 0.00 C ATOM 106 C ILE A 7 16.142 3.507 0.943 1.00 0.00 C ATOM 107 O ILE A 7 15.164 2.986 0.445 1.00 0.00 O ATOM 108 CB ILE A 7 17.622 2.565 2.756 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.872 1.718 3.017 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.418 1.884 3.407 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.197 1.739 4.510 1.00 0.00 C ATOM 0 H ILE A 7 19.278 3.674 1.452 1.00 0.00 H new ATOM 0 HA ILE A 7 17.272 1.720 0.782 1.00 0.00 H new ATOM 0 HB ILE A 7 17.751 3.560 3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.706 0.693 2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.714 2.107 2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.587 1.794 4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.523 2.480 3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.284 0.892 2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.086 1.137 4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.380 2.765 4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.357 1.330 5.071 1.00 0.00 H new ATOM 123 N ARG A 8 16.153 4.779 1.228 1.00 0.00 N ATOM 124 CA ARG A 8 14.945 5.589 0.926 1.00 0.00 C ATOM 125 C ARG A 8 14.764 5.662 -0.585 1.00 0.00 C ATOM 126 O ARG A 8 13.658 5.674 -1.085 1.00 0.00 O ATOM 127 CB ARG A 8 15.179 6.985 1.524 1.00 0.00 C ATOM 128 CG ARG A 8 16.512 7.562 1.037 1.00 0.00 C ATOM 129 CD ARG A 8 16.278 8.505 -0.152 1.00 0.00 C ATOM 130 NE ARG A 8 15.271 9.497 0.314 1.00 0.00 N ATOM 131 CZ ARG A 8 15.666 10.693 0.690 1.00 0.00 C ATOM 132 NH1 ARG A 8 16.087 10.881 1.928 1.00 0.00 N ATOM 133 NH2 ARG A 8 15.653 11.690 -0.177 1.00 0.00 N ATOM 0 H ARG A 8 16.932 5.284 1.650 1.00 0.00 H new ATOM 0 HA ARG A 8 14.042 5.151 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.363 7.650 1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.178 6.926 2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 8 17.001 8.102 1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 8 17.181 6.753 0.743 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.204 8.997 -0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.915 7.957 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 8 14.282 9.251 0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.104 10.101 2.585 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.395 11.806 2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.337 11.530 -1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.959 12.620 0.110 1.00 0.00 H new ATOM 147 N ALA A 9 15.841 5.697 -1.323 1.00 0.00 N ATOM 148 CA ALA A 9 15.709 5.750 -2.801 1.00 0.00 C ATOM 149 C ALA A 9 15.055 4.466 -3.278 1.00 0.00 C ATOM 150 O ALA A 9 14.120 4.479 -4.052 1.00 0.00 O ATOM 151 CB ALA A 9 17.134 5.848 -3.346 1.00 0.00 C ATOM 0 H ALA A 9 16.797 5.691 -0.967 1.00 0.00 H new ATOM 0 HA ALA A 9 15.102 6.591 -3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.105 5.891 -4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.610 6.749 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.704 4.974 -3.032 1.00 0.00 H new ATOM 157 N ILE A 10 15.531 3.355 -2.806 1.00 0.00 N ATOM 158 CA ILE A 10 14.925 2.072 -3.225 1.00 0.00 C ATOM 159 C ILE A 10 13.527 1.976 -2.628 1.00 0.00 C ATOM 160 O ILE A 10 12.631 1.407 -3.209 1.00 0.00 O ATOM 161 CB ILE A 10 15.839 0.978 -2.667 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.283 1.245 -3.096 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.402 -0.384 -3.212 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.748 0.130 -4.033 1.00 0.00 C ATOM 0 H ILE A 10 16.310 3.281 -2.151 1.00 0.00 H new ATOM 0 HA ILE A 10 14.833 1.979 -4.307 1.00 0.00 H new ATOM 0 HB ILE A 10 15.772 0.979 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.352 2.210 -3.598 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.931 1.294 -2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.054 -1.161 -2.814 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.374 -0.583 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.467 -0.378 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.777 0.318 -4.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.693 -0.827 -3.515 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.106 0.103 -4.913 1.00 0.00 H new ATOM 176 N ARG A 11 13.329 2.534 -1.474 1.00 0.00 N ATOM 177 CA ARG A 11 11.983 2.475 -0.858 1.00 0.00 C ATOM 178 C ARG A 11 10.978 3.165 -1.771 1.00 0.00 C ATOM 179 O ARG A 11 9.847 2.745 -1.887 1.00 0.00 O ATOM 180 CB ARG A 11 12.108 3.228 0.469 1.00 0.00 C ATOM 181 CG ARG A 11 10.734 3.336 1.137 1.00 0.00 C ATOM 182 CD ARG A 11 10.128 1.938 1.306 1.00 0.00 C ATOM 183 NE ARG A 11 11.235 1.092 1.836 1.00 0.00 N ATOM 184 CZ ARG A 11 11.442 1.030 3.132 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.618 0.329 3.891 1.00 0.00 N ATOM 186 NH2 ARG A 11 12.460 1.682 3.666 1.00 0.00 N ATOM 0 H ARG A 11 14.038 3.027 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 11 11.640 1.452 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.803 2.708 1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.517 4.223 0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.829 3.821 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.074 3.958 0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.283 1.956 1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.758 1.552 0.356 1.00 0.00 H new ATOM 0 HE ARG A 11 11.829 0.564 1.196 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.828 -0.159 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.772 0.276 4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.082 2.231 3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.624 1.636 4.672 1.00 0.00 H new ATOM 200 N ARG A 12 11.372 4.226 -2.411 1.00 0.00 N ATOM 201 CA ARG A 12 10.418 4.938 -3.301 1.00 0.00 C ATOM 202 C ARG A 12 10.367 4.275 -4.672 1.00 0.00 C ATOM 203 O ARG A 12 9.324 4.209 -5.293 1.00 0.00 O ATOM 204 CB ARG A 12 10.949 6.368 -3.425 1.00 0.00 C ATOM 205 CG ARG A 12 9.944 7.356 -2.820 1.00 0.00 C ATOM 206 CD ARG A 12 8.526 7.065 -3.340 1.00 0.00 C ATOM 207 NE ARG A 12 8.627 7.052 -4.829 1.00 0.00 N ATOM 208 CZ ARG A 12 7.732 7.699 -5.543 1.00 0.00 C ATOM 209 NH1 ARG A 12 7.815 9.013 -5.655 1.00 0.00 N ATOM 210 NH2 ARG A 12 6.753 7.031 -6.125 1.00 0.00 N ATOM 0 H ARG A 12 12.307 4.630 -2.358 1.00 0.00 H new ATOM 0 HA ARG A 12 9.406 4.917 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.908 6.454 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.123 6.610 -4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.962 7.282 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.229 8.377 -3.075 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.162 6.108 -2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.823 7.827 -3.003 1.00 0.00 H new ATOM 0 HE ARG A 12 9.384 6.546 -5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.569 9.518 -5.190 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.125 9.522 -6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.694 6.018 -6.020 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.056 7.528 -6.680 1.00 0.00 H new ATOM 224 N ILE A 13 11.468 3.802 -5.168 1.00 0.00 N ATOM 225 CA ILE A 13 11.436 3.166 -6.509 1.00 0.00 C ATOM 226 C ILE A 13 10.832 1.768 -6.399 1.00 0.00 C ATOM 227 O ILE A 13 10.207 1.277 -7.317 1.00 0.00 O ATOM 228 CB ILE A 13 12.895 3.113 -6.971 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.948 2.797 -8.466 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.653 2.033 -6.204 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.276 3.924 -9.250 1.00 0.00 C ATOM 0 H ILE A 13 12.380 3.826 -4.711 1.00 0.00 H new ATOM 0 HA ILE A 13 10.824 3.718 -7.222 1.00 0.00 H new ATOM 0 HB ILE A 13 13.359 4.081 -6.780 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.983 2.683 -8.788 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.446 1.851 -8.666 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.689 2.006 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.625 2.257 -5.138 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.187 1.064 -6.384 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.314 3.699 -10.316 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.237 4.017 -8.935 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.798 4.862 -9.059 1.00 0.00 H new ATOM 243 N ALA A 14 11.012 1.119 -5.286 1.00 0.00 N ATOM 244 CA ALA A 14 10.447 -0.244 -5.137 1.00 0.00 C ATOM 245 C ALA A 14 9.012 -0.182 -4.634 1.00 0.00 C ATOM 246 O ALA A 14 8.394 -1.201 -4.468 1.00 0.00 O ATOM 247 CB ALA A 14 11.318 -0.953 -4.101 1.00 0.00 C ATOM 0 H ALA A 14 11.524 1.472 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 14 10.438 -0.766 -6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.949 -1.967 -3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.348 -0.991 -4.456 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.280 -0.407 -3.158 1.00 0.00 H new ATOM 253 N VAL A 15 8.479 0.982 -4.374 1.00 0.00 N ATOM 254 CA VAL A 15 7.079 1.046 -3.869 1.00 0.00 C ATOM 255 C VAL A 15 6.167 0.096 -4.663 1.00 0.00 C ATOM 256 O VAL A 15 5.481 -0.712 -4.074 1.00 0.00 O ATOM 257 CB VAL A 15 6.644 2.506 -4.045 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.124 2.614 -3.925 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.293 3.364 -2.958 1.00 0.00 C ATOM 0 H VAL A 15 8.947 1.881 -4.488 1.00 0.00 H new ATOM 0 HA VAL A 15 7.011 0.733 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 15 6.956 2.855 -5.029 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.822 3.654 -4.051 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.654 2.004 -4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.811 2.262 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.985 4.402 -3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.980 3.007 -1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.378 3.295 -3.040 1.00 0.00 H new ATOM 269 N PRO A 16 6.180 0.214 -5.972 1.00 0.00 N ATOM 270 CA PRO A 16 5.321 -0.664 -6.806 1.00 0.00 C ATOM 271 C PRO A 16 5.882 -2.085 -6.846 1.00 0.00 C ATOM 272 O PRO A 16 5.150 -3.053 -6.859 1.00 0.00 O ATOM 273 CB PRO A 16 5.378 -0.020 -8.187 1.00 0.00 C ATOM 274 CG PRO A 16 6.663 0.747 -8.212 1.00 0.00 C ATOM 275 CD PRO A 16 6.971 1.148 -6.790 1.00 0.00 C ATOM 0 HA PRO A 16 4.304 -0.751 -6.423 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.355 -0.774 -8.974 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.524 0.638 -8.350 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.467 0.137 -8.622 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.574 1.627 -8.849 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.036 1.063 -6.574 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.689 2.183 -6.598 1.00 0.00 H new ATOM 283 N VAL A 17 7.172 -2.226 -6.865 1.00 0.00 N ATOM 284 CA VAL A 17 7.748 -3.593 -6.896 1.00 0.00 C ATOM 285 C VAL A 17 7.346 -4.314 -5.613 1.00 0.00 C ATOM 286 O VAL A 17 6.986 -5.474 -5.624 1.00 0.00 O ATOM 287 CB VAL A 17 9.265 -3.394 -6.968 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.944 -4.723 -7.311 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.598 -2.367 -8.055 1.00 0.00 C ATOM 0 H VAL A 17 7.848 -1.462 -6.860 1.00 0.00 H new ATOM 0 HA VAL A 17 7.398 -4.191 -7.738 1.00 0.00 H new ATOM 0 HB VAL A 17 9.624 -3.037 -6.003 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.023 -4.578 -7.361 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.712 -5.459 -6.541 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.580 -5.079 -8.275 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.678 -2.227 -8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.234 -2.725 -9.018 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.119 -1.417 -7.817 1.00 0.00 H new ATOM 299 N VAL A 18 7.395 -3.623 -4.514 1.00 0.00 N ATOM 300 CA VAL A 18 7.012 -4.237 -3.227 1.00 0.00 C ATOM 301 C VAL A 18 5.581 -4.752 -3.323 1.00 0.00 C ATOM 302 O VAL A 18 5.283 -5.846 -2.900 1.00 0.00 O ATOM 303 CB VAL A 18 7.129 -3.102 -2.207 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.596 -3.560 -0.853 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.599 -2.698 -2.062 1.00 0.00 C ATOM 0 H VAL A 18 7.688 -2.648 -4.456 1.00 0.00 H new ATOM 0 HA VAL A 18 7.637 -5.086 -2.949 1.00 0.00 H new ATOM 0 HB VAL A 18 6.544 -2.250 -2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.683 -2.746 -0.133 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.549 -3.846 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.175 -4.416 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.684 -1.890 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.180 -3.555 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.981 -2.362 -3.026 1.00 0.00 H new ATOM 315 N SER A 19 4.696 -3.982 -3.883 1.00 0.00 N ATOM 316 CA SER A 19 3.297 -4.449 -4.010 1.00 0.00 C ATOM 317 C SER A 19 3.276 -5.804 -4.719 1.00 0.00 C ATOM 318 O SER A 19 2.658 -6.742 -4.265 1.00 0.00 O ATOM 319 CB SER A 19 2.623 -3.374 -4.853 1.00 0.00 C ATOM 320 OG SER A 19 3.407 -2.188 -4.789 1.00 0.00 O ATOM 0 H SER A 19 4.882 -3.052 -4.257 1.00 0.00 H new ATOM 0 HA SER A 19 2.794 -4.588 -3.053 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.527 -3.708 -5.886 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.615 -3.181 -4.485 1.00 0.00 H new ATOM 0 HG SER A 19 2.825 -1.406 -4.886 1.00 0.00 H new ATOM 326 N THR A 20 3.951 -5.915 -5.820 1.00 0.00 N ATOM 327 CA THR A 20 3.967 -7.208 -6.544 1.00 0.00 C ATOM 328 C THR A 20 4.693 -8.276 -5.717 1.00 0.00 C ATOM 329 O THR A 20 4.338 -9.437 -5.740 1.00 0.00 O ATOM 330 CB THR A 20 4.721 -6.898 -7.835 1.00 0.00 C ATOM 331 OG1 THR A 20 4.691 -5.493 -8.056 1.00 0.00 O ATOM 332 CG2 THR A 20 4.051 -7.618 -9.010 1.00 0.00 C ATOM 0 H THR A 20 4.493 -5.166 -6.251 1.00 0.00 H new ATOM 0 HA THR A 20 2.969 -7.603 -6.734 1.00 0.00 H new ATOM 0 HB THR A 20 5.753 -7.239 -7.752 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.174 -5.281 -8.882 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.592 -7.395 -9.930 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.065 -8.693 -8.833 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.019 -7.279 -9.104 1.00 0.00 H new ATOM 340 N LEU A 21 5.704 -7.898 -4.995 1.00 0.00 N ATOM 341 CA LEU A 21 6.438 -8.905 -4.180 1.00 0.00 C ATOM 342 C LEU A 21 5.653 -9.238 -2.914 1.00 0.00 C ATOM 343 O LEU A 21 5.822 -10.288 -2.329 1.00 0.00 O ATOM 344 CB LEU A 21 7.767 -8.243 -3.813 1.00 0.00 C ATOM 345 CG LEU A 21 8.566 -7.942 -5.084 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.772 -7.066 -4.738 1.00 0.00 C ATOM 347 CD2 LEU A 21 9.054 -9.253 -5.707 1.00 0.00 C ATOM 0 H LEU A 21 6.055 -6.942 -4.932 1.00 0.00 H new ATOM 0 HA LEU A 21 6.583 -9.837 -4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.584 -7.321 -3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.341 -8.898 -3.158 1.00 0.00 H new ATOM 0 HG LEU A 21 7.927 -7.417 -5.794 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.339 -6.853 -5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.428 -6.130 -4.297 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.410 -7.590 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.622 -9.037 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.691 -9.779 -4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.197 -9.878 -5.958 1.00 0.00 H new ATOM 359 N PHE A 22 4.809 -8.355 -2.473 1.00 0.00 N ATOM 360 CA PHE A 22 4.037 -8.629 -1.239 1.00 0.00 C ATOM 361 C PHE A 22 2.654 -9.146 -1.596 1.00 0.00 C ATOM 362 O PHE A 22 1.801 -8.395 -2.023 1.00 0.00 O ATOM 363 CB PHE A 22 3.916 -7.289 -0.517 1.00 0.00 C ATOM 364 CG PHE A 22 5.090 -7.104 0.414 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.395 -7.282 -0.059 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.872 -6.754 1.753 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.482 -7.111 0.804 1.00 0.00 C ATOM 368 CE2 PHE A 22 5.960 -6.583 2.616 1.00 0.00 C ATOM 369 CZ PHE A 22 7.265 -6.761 2.142 1.00 0.00 C ATOM 0 H PHE A 22 4.621 -7.455 -2.915 1.00 0.00 H new ATOM 0 HA PHE A 22 4.525 -9.381 -0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.883 -6.476 -1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.984 -7.251 0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.563 -7.552 -1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.865 -6.616 2.119 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.489 -7.249 0.438 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.793 -6.314 3.648 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.104 -6.628 2.808 1.00 0.00 H new ATOM 379 N PRO A 23 2.462 -10.410 -1.378 1.00 0.00 N ATOM 380 CA PRO A 23 1.153 -11.033 -1.656 1.00 0.00 C ATOM 381 C PRO A 23 0.016 -10.415 -0.815 1.00 0.00 C ATOM 382 O PRO A 23 -1.115 -10.434 -1.244 1.00 0.00 O ATOM 383 CB PRO A 23 1.379 -12.513 -1.332 1.00 0.00 C ATOM 384 CG PRO A 23 2.551 -12.522 -0.405 1.00 0.00 C ATOM 385 CD PRO A 23 3.429 -11.378 -0.849 1.00 0.00 C ATOM 0 HA PRO A 23 0.829 -10.877 -2.685 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.500 -12.955 -0.863 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.583 -13.090 -2.234 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.233 -12.393 0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.086 -13.470 -0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.003 -10.964 -0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.146 -11.690 -1.609 1.00 0.00 H new ATOM 393 N PRO A 24 0.313 -9.872 0.347 1.00 0.00 N ATOM 394 CA PRO A 24 -0.759 -9.266 1.151 1.00 0.00 C ATOM 395 C PRO A 24 -0.980 -7.811 0.731 1.00 0.00 C ATOM 396 O PRO A 24 -1.808 -7.123 1.287 1.00 0.00 O ATOM 397 CB PRO A 24 -0.228 -9.341 2.576 1.00 0.00 C ATOM 398 CG PRO A 24 1.267 -9.392 2.453 1.00 0.00 C ATOM 399 CD PRO A 24 1.610 -9.759 1.026 1.00 0.00 C ATOM 0 HA PRO A 24 -1.719 -9.769 1.033 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -0.543 -8.474 3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.609 -10.224 3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 24 1.703 -8.428 2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.681 -10.126 3.145 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.235 -8.997 0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 24 2.164 -10.697 0.981 1.00 0.00 H new ATOM 407 N ALA A 25 -0.245 -7.323 -0.234 1.00 0.00 N ATOM 408 CA ALA A 25 -0.434 -5.907 -0.652 1.00 0.00 C ATOM 409 C ALA A 25 -0.612 -5.808 -2.163 1.00 0.00 C ATOM 410 O ALA A 25 -0.439 -4.756 -2.740 1.00 0.00 O ATOM 411 CB ALA A 25 0.842 -5.180 -0.230 1.00 0.00 C ATOM 0 H ALA A 25 0.471 -7.840 -0.745 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.324 -5.475 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.771 -4.129 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.967 -5.262 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.700 -5.630 -0.730 1.00 0.00 H new ATOM 417 N ALA A 26 -0.959 -6.880 -2.814 1.00 0.00 N ATOM 418 CA ALA A 26 -1.149 -6.808 -4.288 1.00 0.00 C ATOM 419 C ALA A 26 -2.479 -7.457 -4.666 1.00 0.00 C ATOM 420 O ALA A 26 -3.403 -6.772 -5.044 1.00 0.00 O ATOM 421 CB ALA A 26 0.032 -7.553 -4.909 1.00 0.00 C ATOM 0 H ALA A 26 -1.118 -7.796 -2.395 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.181 -5.780 -4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.055 -7.532 -5.995 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.963 -7.072 -4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.032 -8.587 -4.565 1.00 0.00 H new ATOM 427 N PRO A 27 -2.562 -8.757 -4.541 1.00 0.00 N ATOM 428 CA PRO A 27 -3.827 -9.443 -4.875 1.00 0.00 C ATOM 429 C PRO A 27 -4.906 -9.051 -3.870 1.00 0.00 C ATOM 430 O PRO A 27 -6.082 -9.064 -4.172 1.00 0.00 O ATOM 431 CB PRO A 27 -3.481 -10.927 -4.778 1.00 0.00 C ATOM 432 CG PRO A 27 -2.300 -10.983 -3.865 1.00 0.00 C ATOM 433 CD PRO A 27 -1.532 -9.704 -4.083 1.00 0.00 C ATOM 0 HA PRO A 27 -4.217 -9.183 -5.859 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.316 -11.503 -4.380 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.244 -11.343 -5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.616 -11.074 -2.826 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.679 -11.851 -4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.053 -9.363 -3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.745 -9.831 -4.826 1.00 0.00 H new ATOM 441 N LEU A 28 -4.524 -8.689 -2.680 1.00 0.00 N ATOM 442 CA LEU A 28 -5.553 -8.289 -1.693 1.00 0.00 C ATOM 443 C LEU A 28 -6.198 -6.994 -2.153 1.00 0.00 C ATOM 444 O LEU A 28 -7.384 -6.796 -1.991 1.00 0.00 O ATOM 445 CB LEU A 28 -4.822 -8.095 -0.363 1.00 0.00 C ATOM 446 CG LEU A 28 -4.536 -9.459 0.275 1.00 0.00 C ATOM 447 CD1 LEU A 28 -4.159 -9.267 1.746 1.00 0.00 C ATOM 448 CD2 LEU A 28 -5.784 -10.343 0.189 1.00 0.00 C ATOM 0 H LEU A 28 -3.558 -8.654 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.340 -9.036 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.889 -7.556 -0.526 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.427 -7.488 0.310 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.713 -9.936 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.956 -10.237 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.269 -8.641 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.983 -8.786 2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.576 -11.312 0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.607 -9.863 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.058 -10.484 -0.856 1.00 0.00 H new ATOM 460 N ALA A 29 -5.442 -6.120 -2.760 1.00 0.00 N ATOM 461 CA ALA A 29 -6.053 -4.864 -3.263 1.00 0.00 C ATOM 462 C ALA A 29 -7.184 -5.258 -4.199 1.00 0.00 C ATOM 463 O ALA A 29 -8.205 -4.609 -4.283 1.00 0.00 O ATOM 464 CB ALA A 29 -4.951 -4.135 -4.034 1.00 0.00 C ATOM 0 H ALA A 29 -4.441 -6.221 -2.926 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.446 -4.226 -2.471 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.343 -3.198 -4.430 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.117 -3.925 -3.365 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.607 -4.762 -4.857 1.00 0.00 H new ATOM 470 N HIS A 30 -7.005 -6.348 -4.887 1.00 0.00 N ATOM 471 CA HIS A 30 -8.056 -6.839 -5.807 1.00 0.00 C ATOM 472 C HIS A 30 -9.282 -7.235 -4.999 1.00 0.00 C ATOM 473 O HIS A 30 -10.406 -6.959 -5.371 1.00 0.00 O ATOM 474 CB HIS A 30 -7.451 -8.079 -6.458 1.00 0.00 C ATOM 475 CG HIS A 30 -8.008 -8.231 -7.844 1.00 0.00 C ATOM 476 ND1 HIS A 30 -7.274 -8.773 -8.890 1.00 0.00 N ATOM 477 CD2 HIS A 30 -9.231 -7.909 -8.372 1.00 0.00 C ATOM 478 CE1 HIS A 30 -8.059 -8.759 -9.983 1.00 0.00 C ATOM 479 NE2 HIS A 30 -9.263 -8.243 -9.722 1.00 0.00 N ATOM 0 H HIS A 30 -6.164 -6.924 -4.848 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.359 -6.091 -6.539 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.365 -7.991 -6.497 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.678 -8.964 -5.863 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.316 -9.118 -8.840 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.047 -7.463 -7.823 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.753 -9.121 -10.953 1.00 0.00 H new ATOM 487 N ALA A 31 -9.066 -7.898 -3.899 1.00 0.00 N ATOM 488 CA ALA A 31 -10.210 -8.333 -3.054 1.00 0.00 C ATOM 489 C ALA A 31 -10.961 -7.121 -2.519 1.00 0.00 C ATOM 490 O ALA A 31 -12.136 -7.194 -2.243 1.00 0.00 O ATOM 491 CB ALA A 31 -9.594 -9.122 -1.899 1.00 0.00 C ATOM 0 H ALA A 31 -8.144 -8.158 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.923 -8.933 -3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.385 -9.473 -1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.046 -9.977 -2.294 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.912 -8.479 -1.342 1.00 0.00 H new ATOM 497 N ILE A 32 -10.298 -6.008 -2.369 1.00 0.00 N ATOM 498 CA ILE A 32 -11.004 -4.803 -1.852 1.00 0.00 C ATOM 499 C ILE A 32 -12.262 -4.559 -2.687 1.00 0.00 C ATOM 500 O ILE A 32 -13.279 -4.124 -2.186 1.00 0.00 O ATOM 501 CB ILE A 32 -10.012 -3.648 -2.004 1.00 0.00 C ATOM 502 CG1 ILE A 32 -8.739 -3.953 -1.212 1.00 0.00 C ATOM 503 CG2 ILE A 32 -10.632 -2.358 -1.463 1.00 0.00 C ATOM 504 CD1 ILE A 32 -8.760 -3.167 0.100 1.00 0.00 C ATOM 0 H ILE A 32 -9.308 -5.881 -2.580 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.318 -4.913 -0.814 1.00 0.00 H new ATOM 0 HB ILE A 32 -9.771 -3.527 -3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.671 -5.022 -1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.860 -3.683 -1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.922 -1.539 -1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -11.540 -2.129 -2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -10.877 -2.486 -0.409 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -7.854 -3.382 0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -8.808 -2.100 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.632 -3.459 0.685 1.00 0.00 H new ATOM 516 N GLY A 33 -12.209 -4.846 -3.954 1.00 0.00 N ATOM 517 CA GLY A 33 -13.407 -4.646 -4.803 1.00 0.00 C ATOM 518 C GLY A 33 -13.793 -5.986 -5.423 1.00 0.00 C ATOM 519 O GLY A 33 -14.386 -6.034 -6.482 1.00 0.00 O ATOM 0 H GLY A 33 -11.388 -5.210 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.231 -4.253 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -13.200 -3.914 -5.583 1.00 0.00 H new ATOM 523 N GLU A 34 -13.454 -7.069 -4.764 1.00 0.00 N ATOM 524 CA GLU A 34 -13.780 -8.428 -5.285 1.00 0.00 C ATOM 525 C GLU A 34 -13.640 -8.484 -6.803 1.00 0.00 C ATOM 526 O GLU A 34 -14.476 -9.032 -7.492 1.00 0.00 O ATOM 527 CB GLU A 34 -15.224 -8.688 -4.865 1.00 0.00 C ATOM 528 CG GLU A 34 -15.259 -9.045 -3.379 1.00 0.00 C ATOM 529 CD GLU A 34 -14.818 -10.499 -3.206 1.00 0.00 C ATOM 530 OE1 GLU A 34 -13.638 -10.765 -3.392 1.00 0.00 O ATOM 531 OE2 GLU A 34 -15.662 -11.321 -2.893 1.00 0.00 O ATOM 0 H GLU A 34 -12.957 -7.064 -3.873 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.100 -9.182 -4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.835 -7.805 -5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -15.647 -9.500 -5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.601 -8.382 -2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.265 -8.907 -2.982 1.00 0.00 H new ATOM 539 N GLY A 35 -12.592 -7.931 -7.336 1.00 0.00 N ATOM 540 CA GLY A 35 -12.424 -7.976 -8.806 1.00 0.00 C ATOM 541 C GLY A 35 -12.326 -9.436 -9.229 1.00 0.00 C ATOM 542 O GLY A 35 -12.992 -9.877 -10.142 1.00 0.00 O ATOM 0 H GLY A 35 -11.851 -7.454 -6.821 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -13.267 -7.493 -9.300 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.527 -7.433 -9.103 1.00 0.00 H new ATOM 546 N VAL A 36 -11.504 -10.197 -8.564 1.00 0.00 N ATOM 547 CA VAL A 36 -11.381 -11.626 -8.930 1.00 0.00 C ATOM 548 C VAL A 36 -12.734 -12.313 -8.767 1.00 0.00 C ATOM 549 O VAL A 36 -13.152 -13.087 -9.605 1.00 0.00 O ATOM 550 CB VAL A 36 -10.339 -12.212 -7.969 1.00 0.00 C ATOM 551 CG1 VAL A 36 -8.964 -11.623 -8.290 1.00 0.00 C ATOM 552 CG2 VAL A 36 -10.699 -11.882 -6.513 1.00 0.00 C ATOM 0 H VAL A 36 -10.917 -9.890 -7.788 1.00 0.00 H new ATOM 0 HA VAL A 36 -11.074 -11.767 -9.966 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.322 -13.295 -8.092 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.222 -12.038 -7.608 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.693 -11.871 -9.316 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -8.996 -10.540 -8.175 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.948 -12.307 -5.847 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -10.730 -10.800 -6.382 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -11.675 -12.305 -6.275 1.00 0.00 H new ATOM 562 N ASP A 37 -13.428 -12.029 -7.703 1.00 0.00 N ATOM 563 CA ASP A 37 -14.756 -12.666 -7.507 1.00 0.00 C ATOM 564 C ASP A 37 -15.690 -12.218 -8.610 1.00 0.00 C ATOM 565 O ASP A 37 -16.487 -12.982 -9.108 1.00 0.00 O ATOM 566 CB ASP A 37 -15.277 -12.182 -6.162 1.00 0.00 C ATOM 567 CG ASP A 37 -16.505 -13.013 -5.794 1.00 0.00 C ATOM 568 OD1 ASP A 37 -17.427 -12.455 -5.227 1.00 0.00 O ATOM 569 OD2 ASP A 37 -16.505 -14.194 -6.102 1.00 0.00 O ATOM 0 H ASP A 37 -13.136 -11.388 -6.966 1.00 0.00 H new ATOM 0 HA ASP A 37 -14.687 -13.754 -7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -14.507 -12.284 -5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -15.536 -11.125 -6.214 1.00 0.00 H new ATOM 575 N TYR A 38 -15.596 -10.982 -9.005 1.00 0.00 N ATOM 576 CA TYR A 38 -16.479 -10.492 -10.092 1.00 0.00 C ATOM 577 C TYR A 38 -16.331 -11.412 -11.295 1.00 0.00 C ATOM 578 O TYR A 38 -17.298 -11.808 -11.913 1.00 0.00 O ATOM 579 CB TYR A 38 -15.981 -9.085 -10.427 1.00 0.00 C ATOM 580 CG TYR A 38 -16.771 -8.539 -11.591 1.00 0.00 C ATOM 581 CD1 TYR A 38 -18.005 -7.917 -11.370 1.00 0.00 C ATOM 582 CD2 TYR A 38 -16.268 -8.656 -12.893 1.00 0.00 C ATOM 583 CE1 TYR A 38 -18.737 -7.414 -12.450 1.00 0.00 C ATOM 584 CE2 TYR A 38 -17.000 -8.153 -13.973 1.00 0.00 C ATOM 585 CZ TYR A 38 -18.235 -7.531 -13.752 1.00 0.00 C ATOM 586 OH TYR A 38 -18.957 -7.034 -14.817 1.00 0.00 O ATOM 0 H TYR A 38 -14.948 -10.293 -8.623 1.00 0.00 H new ATOM 0 HA TYR A 38 -17.531 -10.476 -9.806 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -16.090 -8.433 -9.561 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -14.920 -9.112 -10.674 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -18.392 -7.826 -10.366 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -15.315 -9.135 -13.063 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -19.690 -6.935 -12.280 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -16.613 -8.244 -14.977 1.00 0.00 H new ATOM 0 HH TYR A 38 -18.466 -7.197 -15.649 1.00 0.00 H new ATOM 596 N LEU A 39 -15.123 -11.767 -11.624 1.00 0.00 N ATOM 597 CA LEU A 39 -14.916 -12.679 -12.778 1.00 0.00 C ATOM 598 C LEU A 39 -15.373 -14.081 -12.394 1.00 0.00 C ATOM 599 O LEU A 39 -15.938 -14.802 -13.190 1.00 0.00 O ATOM 600 CB LEU A 39 -13.412 -12.667 -13.053 1.00 0.00 C ATOM 601 CG LEU A 39 -13.055 -11.431 -13.884 1.00 0.00 C ATOM 602 CD1 LEU A 39 -12.357 -10.399 -12.997 1.00 0.00 C ATOM 603 CD2 LEU A 39 -12.119 -11.835 -15.026 1.00 0.00 C ATOM 0 H LEU A 39 -14.274 -11.466 -11.146 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.480 -12.370 -13.658 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -12.860 -12.659 -12.113 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -13.122 -13.573 -13.585 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.967 -10.998 -14.295 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -12.104 -9.521 -13.591 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -13.023 -10.108 -12.184 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.446 -10.832 -12.583 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -11.865 -10.955 -15.617 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.209 -12.270 -14.614 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.616 -12.568 -15.662 1.00 0.00 H new ATOM 615 N LEU A 40 -15.135 -14.471 -11.177 1.00 0.00 N ATOM 616 CA LEU A 40 -15.561 -15.827 -10.738 1.00 0.00 C ATOM 617 C LEU A 40 -17.084 -15.882 -10.647 1.00 0.00 C ATOM 618 O LEU A 40 -17.674 -16.943 -10.656 1.00 0.00 O ATOM 619 CB LEU A 40 -14.947 -16.023 -9.351 1.00 0.00 C ATOM 620 CG LEU A 40 -13.712 -16.922 -9.457 1.00 0.00 C ATOM 621 CD1 LEU A 40 -12.692 -16.286 -10.403 1.00 0.00 C ATOM 622 CD2 LEU A 40 -13.084 -17.091 -8.071 1.00 0.00 C ATOM 0 H LEU A 40 -14.664 -13.911 -10.466 1.00 0.00 H new ATOM 0 HA LEU A 40 -15.240 -16.602 -11.434 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -14.671 -15.058 -8.925 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -15.679 -16.471 -8.679 1.00 0.00 H new ATOM 0 HG LEU A 40 -14.007 -17.897 -9.846 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -11.814 -16.928 -10.476 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.137 -16.166 -11.391 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -12.397 -15.310 -10.017 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.205 -17.731 -8.146 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.791 -16.115 -7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -13.809 -17.547 -7.396 1.00 0.00 H new ATOM 634 N GLY A 41 -17.725 -14.757 -10.536 1.00 0.00 N ATOM 635 CA GLY A 41 -19.201 -14.764 -10.426 1.00 0.00 C ATOM 636 C GLY A 41 -19.575 -15.329 -9.065 1.00 0.00 C ATOM 637 O GLY A 41 -20.332 -16.272 -8.966 1.00 0.00 O ATOM 0 H GLY A 41 -17.289 -13.835 -10.517 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.595 -13.754 -10.539 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.638 -15.368 -11.221 1.00 0.00 H new ATOM 641 N ASP A 42 -19.029 -14.766 -8.021 1.00 0.00 N ATOM 642 CA ASP A 42 -19.321 -15.263 -6.643 1.00 0.00 C ATOM 643 C ASP A 42 -19.153 -16.771 -6.598 1.00 0.00 C ATOM 644 O ASP A 42 -19.921 -17.475 -5.973 1.00 0.00 O ATOM 645 CB ASP A 42 -20.770 -14.879 -6.341 1.00 0.00 C ATOM 646 CG ASP A 42 -20.835 -14.133 -5.003 1.00 0.00 C ATOM 647 OD1 ASP A 42 -21.897 -13.618 -4.687 1.00 0.00 O ATOM 648 OD2 ASP A 42 -19.827 -14.092 -4.311 1.00 0.00 O ATOM 0 H ASP A 42 -18.387 -13.975 -8.063 1.00 0.00 H new ATOM 0 HA ASP A 42 -18.643 -14.830 -5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -21.164 -14.250 -7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -21.393 -15.772 -6.302 1.00 0.00 H new ATOM 654 N GLU A 43 -18.147 -17.268 -7.265 1.00 0.00 N ATOM 655 CA GLU A 43 -17.894 -18.734 -7.289 1.00 0.00 C ATOM 656 C GLU A 43 -19.180 -19.496 -7.607 1.00 0.00 C ATOM 657 O GLU A 43 -19.386 -20.600 -7.138 1.00 0.00 O ATOM 658 CB GLU A 43 -17.394 -19.073 -5.887 1.00 0.00 C ATOM 659 CG GLU A 43 -16.470 -17.957 -5.393 1.00 0.00 C ATOM 660 CD GLU A 43 -15.231 -18.581 -4.757 1.00 0.00 C ATOM 661 OE1 GLU A 43 -14.163 -18.017 -4.915 1.00 0.00 O ATOM 662 OE2 GLU A 43 -15.373 -19.617 -4.130 1.00 0.00 O ATOM 0 H GLU A 43 -17.482 -16.711 -7.801 1.00 0.00 H new ATOM 0 HA GLU A 43 -17.172 -19.013 -8.056 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -18.237 -19.190 -5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -16.860 -20.023 -5.899 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -16.182 -17.312 -6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -16.990 -17.331 -4.668 1.00 0.00 H new ATOM 670 N ALA A 44 -20.044 -18.930 -8.404 1.00 0.00 N ATOM 671 CA ALA A 44 -21.306 -19.640 -8.745 1.00 0.00 C ATOM 672 C ALA A 44 -21.006 -20.754 -9.736 1.00 0.00 C ATOM 673 O ALA A 44 -21.413 -20.704 -10.879 1.00 0.00 O ATOM 674 CB ALA A 44 -22.210 -18.593 -9.394 1.00 0.00 C ATOM 0 H ALA A 44 -19.931 -18.011 -8.831 1.00 0.00 H new ATOM 0 HA ALA A 44 -21.776 -20.085 -7.868 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -23.159 -19.053 -9.670 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -22.391 -17.781 -8.689 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -21.726 -18.197 -10.287 1.00 0.00 H new ATOM 680 N GLN A 45 -20.296 -21.756 -9.316 1.00 0.00 N ATOM 681 CA GLN A 45 -19.975 -22.869 -10.241 1.00 0.00 C ATOM 682 C GLN A 45 -20.928 -24.026 -9.986 1.00 0.00 C ATOM 683 O GLN A 45 -21.678 -24.017 -9.030 1.00 0.00 O ATOM 684 CB GLN A 45 -18.541 -23.276 -9.906 1.00 0.00 C ATOM 685 CG GLN A 45 -17.638 -22.042 -9.930 1.00 0.00 C ATOM 686 CD GLN A 45 -16.543 -22.246 -10.977 1.00 0.00 C ATOM 687 OE1 GLN A 45 -15.375 -22.092 -10.687 1.00 0.00 O ATOM 688 NE2 GLN A 45 -16.875 -22.594 -12.191 1.00 0.00 N ATOM 0 H GLN A 45 -19.924 -21.853 -8.371 1.00 0.00 H new ATOM 0 HA GLN A 45 -20.074 -22.583 -11.288 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.506 -23.746 -8.923 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -18.184 -24.014 -10.625 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -18.222 -21.152 -10.165 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -17.194 -21.881 -8.948 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -17.857 -22.723 -12.434 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.152 -22.737 -12.896 1.00 0.00 H new ATOM 697 N ALA A 46 -20.895 -25.021 -10.823 1.00 0.00 N ATOM 698 CA ALA A 46 -21.783 -26.193 -10.639 1.00 0.00 C ATOM 699 C ALA A 46 -21.181 -27.367 -11.388 1.00 0.00 C ATOM 700 O ALA A 46 -20.146 -27.165 -12.001 1.00 0.00 O ATOM 701 CB ALA A 46 -23.121 -25.803 -11.263 1.00 0.00 C ATOM 702 OXT ALA A 46 -21.763 -28.433 -11.350 1.00 0.00 O ATOM 0 H ALA A 46 -20.282 -25.071 -11.637 1.00 0.00 H new ATOM 0 HA ALA A 46 -21.905 -26.471 -9.592 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -23.825 -26.629 -11.160 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -23.517 -24.924 -10.755 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -22.978 -25.578 -12.320 1.00 0.00 H new TER 708 ALA A 46