USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 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 ----------------------------------------------------------------- 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 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