USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 LEU N :NH3+ -142:sc= -0.176 (180deg=-1.76!) USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0849 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00715) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 22.930 28.612 15.790 1.00 0.00 N ATOM 2 CA LEU A 1 23.518 27.380 15.226 1.00 0.00 C ATOM 3 C LEU A 1 23.812 26.397 16.360 1.00 0.00 C ATOM 4 O LEU A 1 24.930 26.352 16.872 1.00 0.00 O ATOM 5 CB LEU A 1 24.786 27.624 14.372 1.00 0.00 C ATOM 6 CG LEU A 1 24.600 28.302 13.000 1.00 0.00 C ATOM 7 CD1 LEU A 1 24.312 29.803 13.078 1.00 0.00 C ATOM 8 CD2 LEU A 1 25.874 28.135 12.166 1.00 0.00 C ATOM 0 H1 LEU A 1 22.189 28.967 15.152 1.00 0.00 H new ATOM 0 H2 LEU A 1 22.515 28.404 16.721 1.00 0.00 H new ATOM 0 H3 LEU A 1 23.671 29.334 15.895 1.00 0.00 H new ATOM 0 HA LEU A 1 22.782 26.961 14.540 1.00 0.00 H new ATOM 0 HB2 LEU A 1 25.474 28.233 14.958 1.00 0.00 H new ATOM 0 HB3 LEU A 1 25.272 26.662 14.209 1.00 0.00 H new ATOM 0 HG LEU A 1 23.735 27.813 12.551 1.00 0.00 H new ATOM 0 HD11 LEU A 1 24.194 30.204 12.071 1.00 0.00 H new ATOM 0 HD12 LEU A 1 23.395 29.969 13.644 1.00 0.00 H new ATOM 0 HD13 LEU A 1 25.141 30.307 13.575 1.00 0.00 H new ATOM 0 HD21 LEU A 1 25.740 28.615 11.197 1.00 0.00 H new ATOM 0 HD22 LEU A 1 26.713 28.597 12.687 1.00 0.00 H new ATOM 0 HD23 LEU A 1 26.077 27.074 12.020 1.00 0.00 H new ATOM 22 N GLU A 2 22.817 25.604 16.762 1.00 0.00 N ATOM 23 CA GLU A 2 22.897 24.621 17.860 1.00 0.00 C ATOM 24 C GLU A 2 23.635 23.323 17.452 1.00 0.00 C ATOM 25 O GLU A 2 23.085 22.219 17.487 1.00 0.00 O ATOM 26 CB GLU A 2 21.486 24.355 18.425 1.00 0.00 C ATOM 27 CG GLU A 2 21.553 23.765 19.844 1.00 0.00 C ATOM 28 CD GLU A 2 20.213 23.170 20.288 1.00 0.00 C ATOM 29 OE1 GLU A 2 19.206 23.916 20.402 1.00 0.00 O ATOM 30 OE2 GLU A 2 20.136 21.940 20.518 1.00 0.00 O ATOM 0 H GLU A 2 21.898 25.624 16.320 1.00 0.00 H new ATOM 0 HA GLU A 2 23.507 25.049 18.656 1.00 0.00 H new ATOM 0 HB2 GLU A 2 20.918 25.285 18.442 1.00 0.00 H new ATOM 0 HB3 GLU A 2 20.953 23.668 17.768 1.00 0.00 H new ATOM 0 HG2 GLU A 2 22.321 22.992 19.878 1.00 0.00 H new ATOM 0 HG3 GLU A 2 21.853 24.544 20.545 1.00 0.00 H new ATOM 37 N ALA A 3 24.889 23.452 17.018 1.00 0.00 N ATOM 38 CA ALA A 3 25.741 22.336 16.610 1.00 0.00 C ATOM 39 C ALA A 3 27.207 22.573 17.001 1.00 0.00 C ATOM 40 O ALA A 3 27.785 23.632 16.733 1.00 0.00 O ATOM 41 CB ALA A 3 25.596 22.128 15.101 1.00 0.00 C ATOM 0 H ALA A 3 25.351 24.358 16.939 1.00 0.00 H new ATOM 0 HA ALA A 3 25.421 21.434 17.132 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.228 21.297 14.786 1.00 0.00 H new ATOM 0 HB2 ALA A 3 24.556 21.904 14.863 1.00 0.00 H new ATOM 0 HB3 ALA A 3 25.901 23.034 14.578 1.00 0.00 H new ATOM 47 N ILE A 4 27.811 21.574 17.641 1.00 0.00 N ATOM 48 CA ILE A 4 29.161 21.606 18.220 1.00 0.00 C ATOM 49 C ILE A 4 29.860 20.254 18.007 1.00 0.00 C ATOM 50 O ILE A 4 29.174 19.233 17.914 1.00 0.00 O ATOM 51 CB ILE A 4 29.119 21.968 19.730 1.00 0.00 C ATOM 52 CG1 ILE A 4 28.017 21.253 20.556 1.00 0.00 C ATOM 53 CG2 ILE A 4 29.096 23.494 19.913 1.00 0.00 C ATOM 54 CD1 ILE A 4 26.634 21.928 20.615 1.00 0.00 C ATOM 0 H ILE A 4 27.353 20.673 17.779 1.00 0.00 H new ATOM 0 HA ILE A 4 29.731 22.382 17.710 1.00 0.00 H new ATOM 0 HB ILE A 4 30.042 21.573 20.154 1.00 0.00 H new ATOM 0 HG12 ILE A 4 27.887 20.250 20.149 1.00 0.00 H new ATOM 0 HG13 ILE A 4 28.381 21.138 21.577 1.00 0.00 H new ATOM 0 HG21 ILE A 4 29.067 23.733 20.976 1.00 0.00 H new ATOM 0 HG22 ILE A 4 29.992 23.927 19.469 1.00 0.00 H new ATOM 0 HG23 ILE A 4 28.213 23.906 19.424 1.00 0.00 H new ATOM 0 HD11 ILE A 4 25.960 21.325 21.223 1.00 0.00 H new ATOM 0 HD12 ILE A 4 26.732 22.920 21.057 1.00 0.00 H new ATOM 0 HD13 ILE A 4 26.230 22.018 19.607 1.00 0.00 H new ATOM 66 N PRO A 5 31.205 20.202 17.934 1.00 0.00 N ATOM 67 CA PRO A 5 31.933 18.950 17.728 1.00 0.00 C ATOM 68 C PRO A 5 31.848 18.019 18.948 1.00 0.00 C ATOM 69 O PRO A 5 31.819 16.800 18.780 1.00 0.00 O ATOM 70 CB PRO A 5 33.377 19.368 17.426 1.00 0.00 C ATOM 71 CG PRO A 5 33.522 20.724 18.117 1.00 0.00 C ATOM 72 CD PRO A 5 32.126 21.331 17.976 1.00 0.00 C ATOM 0 HA PRO A 5 31.502 18.371 16.911 1.00 0.00 H new ATOM 0 HB2 PRO A 5 34.092 18.643 17.815 1.00 0.00 H new ATOM 0 HB3 PRO A 5 33.554 19.446 16.353 1.00 0.00 H new ATOM 0 HG2 PRO A 5 33.812 20.616 19.162 1.00 0.00 H new ATOM 0 HG3 PRO A 5 34.281 21.342 17.638 1.00 0.00 H new ATOM 0 HD2 PRO A 5 31.899 21.990 18.814 1.00 0.00 H new ATOM 0 HD3 PRO A 5 32.050 21.931 17.069 1.00 0.00 H new ATOM 80 N CYS A 6 31.783 18.586 20.154 1.00 0.00 N ATOM 81 CA CYS A 6 31.726 17.873 21.427 1.00 0.00 C ATOM 82 C CYS A 6 30.341 17.275 21.752 1.00 0.00 C ATOM 83 O CYS A 6 29.324 17.597 21.130 1.00 0.00 O ATOM 84 CB CYS A 6 32.191 18.855 22.513 1.00 0.00 C ATOM 85 SG CYS A 6 31.050 20.265 22.630 1.00 0.00 S ATOM 0 H CYS A 6 31.768 19.599 20.273 1.00 0.00 H new ATOM 0 HA CYS A 6 32.380 17.002 21.373 1.00 0.00 H new ATOM 0 HB2 CYS A 6 32.246 18.344 23.474 1.00 0.00 H new ATOM 0 HB3 CYS A 6 33.195 19.211 22.283 1.00 0.00 H new ATOM 0 HG CYS A 6 31.461 21.080 23.555 1.00 0.00 H new ATOM 91 N SER A 7 30.291 16.428 22.784 1.00 0.00 N ATOM 92 CA SER A 7 29.106 15.651 23.181 1.00 0.00 C ATOM 93 C SER A 7 28.378 16.248 24.400 1.00 0.00 C ATOM 94 O SER A 7 27.954 15.523 25.297 1.00 0.00 O ATOM 95 CB SER A 7 29.517 14.186 23.393 1.00 0.00 C ATOM 96 OG SER A 7 28.416 13.307 23.247 1.00 0.00 O ATOM 0 H SER A 7 31.096 16.257 23.386 1.00 0.00 H new ATOM 0 HA SER A 7 28.373 15.697 22.375 1.00 0.00 H new ATOM 0 HB2 SER A 7 30.294 13.919 22.677 1.00 0.00 H new ATOM 0 HB3 SER A 7 29.947 14.069 24.388 1.00 0.00 H new ATOM 0 HG SER A 7 28.714 12.384 23.387 1.00 0.00 H new ATOM 102 N ILE A 8 28.246 17.581 24.451 1.00 0.00 N ATOM 103 CA ILE A 8 27.701 18.345 25.598 1.00 0.00 C ATOM 104 C ILE A 8 28.475 18.056 26.914 1.00 0.00 C ATOM 105 O ILE A 8 27.950 17.424 27.839 1.00 0.00 O ATOM 106 CB ILE A 8 26.156 18.205 25.695 1.00 0.00 C ATOM 107 CG1 ILE A 8 25.427 18.431 24.348 1.00 0.00 C ATOM 108 CG2 ILE A 8 25.569 19.168 26.744 1.00 0.00 C ATOM 109 CD1 ILE A 8 25.705 19.774 23.658 1.00 0.00 C ATOM 0 H ILE A 8 28.522 18.182 23.675 1.00 0.00 H new ATOM 0 HA ILE A 8 27.873 19.406 25.417 1.00 0.00 H new ATOM 0 HB ILE A 8 25.986 17.172 25.997 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.706 17.628 23.666 1.00 0.00 H new ATOM 0 HG13 ILE A 8 24.354 18.346 24.518 1.00 0.00 H new ATOM 0 HG21 ILE A 8 24.487 19.044 26.786 1.00 0.00 H new ATOM 0 HG22 ILE A 8 25.998 18.947 27.721 1.00 0.00 H new ATOM 0 HG23 ILE A 8 25.806 20.195 26.468 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.145 19.826 22.725 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.397 20.590 24.312 1.00 0.00 H new ATOM 0 HD13 ILE A 8 26.771 19.861 23.447 1.00 0.00 H new ATOM 121 N PRO A 9 29.759 18.468 27.004 1.00 0.00 N ATOM 122 CA PRO A 9 30.607 18.259 28.185 1.00 0.00 C ATOM 123 C PRO A 9 30.120 19.060 29.416 1.00 0.00 C ATOM 124 O PRO A 9 29.403 20.050 29.233 1.00 0.00 O ATOM 125 CB PRO A 9 32.014 18.683 27.742 1.00 0.00 C ATOM 126 CG PRO A 9 31.750 19.740 26.676 1.00 0.00 C ATOM 127 CD PRO A 9 30.502 19.202 25.985 1.00 0.00 C ATOM 0 HA PRO A 9 30.580 17.220 28.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.591 19.087 28.573 1.00 0.00 H new ATOM 0 HB3 PRO A 9 32.579 17.841 27.341 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.580 20.724 27.113 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.587 19.838 25.985 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.902 20.015 25.575 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.768 18.551 25.152 1.00 0.00 H new ATOM 135 N PRO A 10 30.523 18.680 30.652 1.00 0.00 N ATOM 136 CA PRO A 10 30.004 19.172 31.946 1.00 0.00 C ATOM 137 C PRO A 10 30.404 20.622 32.306 1.00 0.00 C ATOM 138 O PRO A 10 31.062 20.895 33.316 1.00 0.00 O ATOM 139 CB PRO A 10 30.492 18.136 32.969 1.00 0.00 C ATOM 140 CG PRO A 10 31.809 17.650 32.385 1.00 0.00 C ATOM 141 CD PRO A 10 31.478 17.600 30.899 1.00 0.00 C ATOM 0 HA PRO A 10 28.917 19.254 31.918 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.630 18.580 33.955 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.779 17.320 33.084 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.631 18.333 32.600 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.096 16.673 32.775 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.377 17.731 30.296 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.051 16.634 30.629 1.00 0.00 H new ATOM 149 N GLU A 11 30.037 21.565 31.439 1.00 0.00 N ATOM 150 CA GLU A 11 30.531 22.950 31.391 1.00 0.00 C ATOM 151 C GLU A 11 29.398 23.956 31.088 1.00 0.00 C ATOM 152 O GLU A 11 29.629 25.047 30.561 1.00 0.00 O ATOM 153 CB GLU A 11 31.677 23.046 30.361 1.00 0.00 C ATOM 154 CG GLU A 11 32.768 21.987 30.600 1.00 0.00 C ATOM 155 CD GLU A 11 34.062 22.213 29.824 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.157 23.170 29.016 1.00 0.00 O ATOM 157 OE2 GLU A 11 35.023 21.447 30.075 1.00 0.00 O ATOM 0 H GLU A 11 29.349 21.378 30.709 1.00 0.00 H new ATOM 0 HA GLU A 11 30.918 23.220 32.374 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.271 22.926 29.357 1.00 0.00 H new ATOM 0 HB3 GLU A 11 32.122 24.040 30.408 1.00 0.00 H new ATOM 0 HG2 GLU A 11 33.000 21.959 31.665 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.368 21.008 30.335 1.00 0.00 H new ATOM 164 N PHE A 12 28.157 23.579 31.406 1.00 0.00 N ATOM 165 CA PHE A 12 26.941 24.376 31.210 1.00 0.00 C ATOM 166 C PHE A 12 26.242 24.614 32.555 1.00 0.00 C ATOM 167 O PHE A 12 26.205 23.725 33.415 1.00 0.00 O ATOM 168 CB PHE A 12 26.027 23.688 30.177 1.00 0.00 C ATOM 169 CG PHE A 12 25.656 22.245 30.470 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.479 21.207 30.000 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.488 21.931 31.192 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.162 19.865 30.275 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.159 20.587 31.450 1.00 0.00 C ATOM 174 CZ PHE A 12 24.995 19.554 30.994 1.00 0.00 C ATOM 0 H PHE A 12 27.963 22.670 31.826 1.00 0.00 H new ATOM 0 HA PHE A 12 27.199 25.357 30.810 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.108 24.268 30.092 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.519 23.725 29.205 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.361 21.442 29.423 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.844 22.722 31.548 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.814 19.074 29.934 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.261 20.349 32.000 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.742 18.524 31.195 1.00 0.00 H new ATOM 184 N LEU A 13 25.717 25.828 32.749 1.00 0.00 N ATOM 185 CA LEU A 13 25.082 26.276 33.994 1.00 0.00 C ATOM 186 C LEU A 13 23.656 25.719 34.102 1.00 0.00 C ATOM 187 O LEU A 13 23.388 24.816 34.897 1.00 0.00 O ATOM 188 CB LEU A 13 25.089 27.828 34.036 1.00 0.00 C ATOM 189 CG LEU A 13 26.211 28.488 34.857 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.994 28.268 36.354 1.00 0.00 C ATOM 191 CD2 LEU A 13 27.609 28.002 34.470 1.00 0.00 C ATOM 0 H LEU A 13 25.722 26.546 32.025 1.00 0.00 H new ATOM 0 HA LEU A 13 25.642 25.898 34.849 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.153 28.197 33.012 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.132 28.163 34.436 1.00 0.00 H new ATOM 0 HG LEU A 13 26.160 29.552 34.626 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.800 28.744 36.912 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.040 28.704 36.651 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.987 27.199 36.567 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.353 28.506 35.086 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.677 26.926 34.628 1.00 0.00 H new ATOM 0 HD23 LEU A 13 27.795 28.227 33.420 1.00 0.00 H new ATOM 203 N PHE A 14 22.756 26.256 33.280 1.00 0.00 N ATOM 204 CA PHE A 14 21.327 25.955 33.215 1.00 0.00 C ATOM 205 C PHE A 14 20.700 26.688 32.016 1.00 0.00 C ATOM 206 O PHE A 14 21.287 27.621 31.459 1.00 0.00 O ATOM 207 CB PHE A 14 20.630 26.347 34.538 1.00 0.00 C ATOM 208 CG PHE A 14 20.962 27.718 35.110 1.00 0.00 C ATOM 209 CD1 PHE A 14 20.506 28.887 34.474 1.00 0.00 C ATOM 210 CD2 PHE A 14 21.703 27.826 36.303 1.00 0.00 C ATOM 211 CE1 PHE A 14 20.807 30.148 35.015 1.00 0.00 C ATOM 212 CE2 PHE A 14 21.995 29.088 36.849 1.00 0.00 C ATOM 213 CZ PHE A 14 21.553 30.253 36.200 1.00 0.00 C ATOM 0 H PHE A 14 23.025 26.962 32.594 1.00 0.00 H new ATOM 0 HA PHE A 14 21.190 24.883 33.076 1.00 0.00 H new ATOM 0 HB2 PHE A 14 19.552 26.296 34.382 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.879 25.597 35.288 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.923 28.815 33.568 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.049 26.933 36.802 1.00 0.00 H new ATOM 0 HE1 PHE A 14 20.463 31.042 34.517 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.559 29.162 37.767 1.00 0.00 H new ATOM 0 HZ PHE A 14 21.786 31.224 36.610 1.00 0.00 H new ATOM 223 N GLY A 15 19.498 26.268 31.632 1.00 0.00 N ATOM 224 CA GLY A 15 18.697 26.846 30.554 1.00 0.00 C ATOM 225 C GLY A 15 18.115 25.745 29.671 1.00 0.00 C ATOM 226 O GLY A 15 18.841 24.823 29.285 1.00 0.00 O ATOM 0 H GLY A 15 19.034 25.480 32.083 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.891 27.447 30.974 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.314 27.514 29.953 1.00 0.00 H new ATOM 230 N LYS A 16 16.810 25.836 29.375 1.00 0.00 N ATOM 231 CA LYS A 16 15.999 24.845 28.638 1.00 0.00 C ATOM 232 C LYS A 16 16.474 23.384 28.832 1.00 0.00 C ATOM 233 O LYS A 16 17.064 22.807 27.910 1.00 0.00 O ATOM 234 CB LYS A 16 15.909 25.276 27.159 1.00 0.00 C ATOM 235 CG LYS A 16 14.828 24.548 26.343 1.00 0.00 C ATOM 236 CD LYS A 16 13.402 24.871 26.824 1.00 0.00 C ATOM 237 CE LYS A 16 12.311 24.231 25.958 1.00 0.00 C ATOM 238 NZ LYS A 16 12.383 22.752 25.951 1.00 0.00 N ATOM 0 H LYS A 16 16.258 26.646 29.657 1.00 0.00 H new ATOM 0 HA LYS A 16 14.994 24.837 29.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.716 26.348 27.118 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.877 25.108 26.686 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.924 24.824 25.293 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.993 23.473 26.406 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.287 24.529 27.853 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.264 25.952 26.830 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.333 24.542 26.325 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.400 24.600 24.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.604 22.369 25.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.292 22.451 25.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.304 22.396 26.925 1.00 0.00 H new ATOM 252 N PRO A 17 16.312 22.800 30.037 1.00 0.00 N ATOM 253 CA PRO A 17 16.847 21.481 30.377 1.00 0.00 C ATOM 254 C PRO A 17 16.108 20.365 29.620 1.00 0.00 C ATOM 255 O PRO A 17 15.108 19.825 30.096 1.00 0.00 O ATOM 256 CB PRO A 17 16.739 21.374 31.904 1.00 0.00 C ATOM 257 CG PRO A 17 15.539 22.258 32.236 1.00 0.00 C ATOM 258 CD PRO A 17 15.615 23.368 31.187 1.00 0.00 C ATOM 0 HA PRO A 17 17.886 21.361 30.070 1.00 0.00 H new ATOM 0 HB2 PRO A 17 16.581 20.344 32.225 1.00 0.00 H new ATOM 0 HB3 PRO A 17 17.646 21.725 32.397 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.602 21.705 32.169 1.00 0.00 H new ATOM 0 HG3 PRO A 17 15.602 22.657 33.248 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.618 23.708 30.908 1.00 0.00 H new ATOM 0 HD3 PRO A 17 16.150 24.235 31.576 1.00 0.00 H new ATOM 266 N PHE A 18 16.601 20.026 28.427 1.00 0.00 N ATOM 267 CA PHE A 18 16.032 19.020 27.511 1.00 0.00 C ATOM 268 C PHE A 18 17.028 17.876 27.213 1.00 0.00 C ATOM 269 O PHE A 18 16.970 17.197 26.184 1.00 0.00 O ATOM 270 CB PHE A 18 15.517 19.732 26.248 1.00 0.00 C ATOM 271 CG PHE A 18 14.411 18.976 25.536 1.00 0.00 C ATOM 272 CD1 PHE A 18 13.131 18.901 26.121 1.00 0.00 C ATOM 273 CD2 PHE A 18 14.652 18.339 24.304 1.00 0.00 C ATOM 274 CE1 PHE A 18 12.101 18.189 25.481 1.00 0.00 C ATOM 275 CE2 PHE A 18 13.621 17.625 23.666 1.00 0.00 C ATOM 276 CZ PHE A 18 12.348 17.547 24.255 1.00 0.00 C ATOM 0 H PHE A 18 17.444 20.461 28.051 1.00 0.00 H new ATOM 0 HA PHE A 18 15.185 18.527 27.989 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.152 20.722 26.522 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.348 19.879 25.558 1.00 0.00 H new ATOM 0 HD1 PHE A 18 12.941 19.392 27.064 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.629 18.398 23.848 1.00 0.00 H new ATOM 0 HE1 PHE A 18 11.121 18.135 25.931 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.809 17.136 22.722 1.00 0.00 H new ATOM 0 HZ PHE A 18 11.559 16.994 23.766 1.00 0.00 H new ATOM 286 N VAL A 19 17.969 17.685 28.139 1.00 0.00 N ATOM 287 CA VAL A 19 19.018 16.652 28.168 1.00 0.00 C ATOM 288 C VAL A 19 19.108 16.065 29.587 1.00 0.00 C ATOM 289 O VAL A 19 18.327 16.462 30.462 1.00 0.00 O ATOM 290 CB VAL A 19 20.381 17.216 27.698 1.00 0.00 C ATOM 291 CG1 VAL A 19 20.306 17.788 26.277 1.00 0.00 C ATOM 292 CG2 VAL A 19 20.942 18.300 28.631 1.00 0.00 C ATOM 0 H VAL A 19 18.026 18.294 28.955 1.00 0.00 H new ATOM 0 HA VAL A 19 18.755 15.856 27.471 1.00 0.00 H new ATOM 0 HB VAL A 19 21.057 16.361 27.717 1.00 0.00 H new ATOM 0 HG11 VAL A 19 21.284 18.173 25.988 1.00 0.00 H new ATOM 0 HG12 VAL A 19 20.006 17.002 25.584 1.00 0.00 H new ATOM 0 HG13 VAL A 19 19.575 18.596 26.248 1.00 0.00 H new ATOM 0 HG21 VAL A 19 21.898 18.653 28.245 1.00 0.00 H new ATOM 0 HG22 VAL A 19 20.242 19.134 28.683 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.085 17.884 29.628 1.00 0.00 H new ATOM 302 N PHE A 20 20.033 15.128 29.810 1.00 0.00 N ATOM 303 CA PHE A 20 20.300 14.449 31.088 1.00 0.00 C ATOM 304 C PHE A 20 20.238 15.342 32.343 1.00 0.00 C ATOM 305 O PHE A 20 19.493 14.976 33.280 1.00 0.00 O ATOM 306 CB PHE A 20 21.610 13.650 30.966 1.00 0.00 C ATOM 307 CG PHE A 20 22.870 14.464 30.719 1.00 0.00 C ATOM 308 CD1 PHE A 20 23.235 14.841 29.410 1.00 0.00 C ATOM 309 CD2 PHE A 20 23.703 14.817 31.797 1.00 0.00 C ATOM 310 CE1 PHE A 20 24.411 15.581 29.186 1.00 0.00 C ATOM 311 CE2 PHE A 20 24.876 15.563 31.573 1.00 0.00 C ATOM 312 CZ PHE A 20 25.232 15.942 30.267 1.00 0.00 C ATOM 313 OXT PHE A 20 20.879 16.415 32.429 1.00 0.00 O ATOM 0 H PHE A 20 20.651 14.803 29.066 1.00 0.00 H new ATOM 0 HA PHE A 20 19.472 13.763 31.264 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.747 13.075 31.882 1.00 0.00 H new ATOM 0 HB3 PHE A 20 21.500 12.933 30.152 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.609 14.561 28.576 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.441 14.514 32.800 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.682 15.872 28.182 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.503 15.844 32.406 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.135 16.509 30.095 1.00 0.00 H new TER 323 PHE A 20