USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 161 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.209 K(o=-0.21,f=-3.1!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 148:sc= -0.0136 (180deg=-0.28) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.221 0.416 -0.936 1.00 53.03 N ATOM 2 CA LEU A 1 2.872 -0.117 -1.093 1.00 71.22 C ATOM 3 C LEU A 1 2.883 -1.384 -1.942 1.00 73.34 C ATOM 4 O LEU A 1 3.241 -1.352 -3.119 1.00 33.20 O ATOM 5 CB LEU A 1 1.959 0.931 -1.732 1.00 61.21 C ATOM 6 CG LEU A 1 0.775 1.396 -0.884 1.00 1.42 C ATOM 7 CD1 LEU A 1 0.865 2.891 -0.616 1.00 60.23 C ATOM 8 CD2 LEU A 1 -0.540 1.054 -1.569 1.00 64.52 C ATOM 0 H1 LEU A 1 4.188 1.278 -0.355 1.00 53.03 H new ATOM 0 H2 LEU A 1 4.822 -0.293 -0.470 1.00 53.03 H new ATOM 0 H3 LEU A 1 4.615 0.644 -1.871 1.00 53.03 H new ATOM 0 HA LEU A 1 2.490 -0.368 -0.104 1.00 71.22 H new ATOM 0 HB2 LEU A 1 2.562 1.802 -1.987 1.00 61.21 H new ATOM 0 HB3 LEU A 1 1.573 0.526 -2.667 1.00 61.21 H new ATOM 0 HG LEU A 1 0.810 0.873 0.072 1.00 1.42 H new ATOM 0 HD11 LEU A 1 0.014 3.204 -0.011 1.00 60.23 H new ATOM 0 HD12 LEU A 1 1.790 3.110 -0.082 1.00 60.23 H new ATOM 0 HD13 LEU A 1 0.856 3.432 -1.562 1.00 60.23 H new ATOM 0 HD21 LEU A 1 -1.371 1.393 -0.951 1.00 64.52 H new ATOM 0 HD22 LEU A 1 -0.584 1.549 -2.539 1.00 64.52 H new ATOM 0 HD23 LEU A 1 -0.608 -0.025 -1.709 1.00 64.52 H new ATOM 20 N GLY A 2 2.485 -2.500 -1.337 1.00 44.34 N ATOM 21 CA GLY A 2 2.455 -3.762 -2.053 1.00 51.55 C ATOM 22 C GLY A 2 3.819 -4.419 -2.128 1.00 53.12 C ATOM 23 O GLY A 2 4.049 -5.297 -2.960 1.00 53.11 O ATOM 0 H GLY A 2 2.183 -2.552 -0.364 1.00 44.34 H new ATOM 0 HA2 GLY A 2 1.756 -4.439 -1.561 1.00 51.55 H new ATOM 0 HA3 GLY A 2 2.080 -3.594 -3.063 1.00 51.55 H new ATOM 27 N LYS A 3 4.728 -3.993 -1.258 1.00 14.33 N ATOM 28 CA LYS A 3 6.077 -4.545 -1.228 1.00 12.33 C ATOM 29 C LYS A 3 6.194 -5.637 -0.169 1.00 45.41 C ATOM 30 O LYS A 3 6.884 -6.637 -0.369 1.00 5.40 O ATOM 31 CB LYS A 3 7.097 -3.438 -0.950 1.00 33.13 C ATOM 32 CG LYS A 3 8.027 -3.161 -2.118 1.00 22.13 C ATOM 33 CD LYS A 3 7.266 -2.639 -3.325 1.00 65.42 C ATOM 34 CE LYS A 3 8.019 -1.511 -4.013 1.00 41.22 C ATOM 35 NZ LYS A 3 7.381 -0.188 -3.768 1.00 34.02 N ATOM 0 H LYS A 3 4.555 -3.266 -0.564 1.00 14.33 H new ATOM 0 HA LYS A 3 6.285 -4.985 -2.203 1.00 12.33 H new ATOM 0 HB2 LYS A 3 6.565 -2.521 -0.694 1.00 33.13 H new ATOM 0 HB3 LYS A 3 7.692 -3.714 -0.080 1.00 33.13 H new ATOM 0 HG2 LYS A 3 8.781 -2.433 -1.819 1.00 22.13 H new ATOM 0 HG3 LYS A 3 8.556 -4.075 -2.388 1.00 22.13 H new ATOM 0 HD2 LYS A 3 7.101 -3.452 -4.032 1.00 65.42 H new ATOM 0 HD3 LYS A 3 6.284 -2.285 -3.012 1.00 65.42 H new ATOM 0 HE2 LYS A 3 9.048 -1.490 -3.655 1.00 41.22 H new ATOM 0 HE3 LYS A 3 8.059 -1.702 -5.085 1.00 41.22 H new ATOM 0 HZ1 LYS A 3 7.924 0.554 -4.253 1.00 34.02 H new ATOM 0 HZ2 LYS A 3 6.407 -0.199 -4.133 1.00 34.02 H new ATOM 0 HZ3 LYS A 3 7.366 0.006 -2.746 1.00 34.02 H new ATOM 49 N TYR A 4 5.516 -5.439 0.956 1.00 60.23 N ATOM 50 CA TYR A 4 5.546 -6.407 2.046 1.00 54.11 C ATOM 51 C TYR A 4 4.736 -7.651 1.692 1.00 25.01 C ATOM 52 O TYR A 4 5.236 -8.773 1.775 1.00 55.34 O ATOM 53 CB TYR A 4 5.000 -5.778 3.329 1.00 51.10 C ATOM 54 CG TYR A 4 4.998 -4.266 3.309 1.00 62.00 C ATOM 55 CD1 TYR A 4 6.124 -3.545 3.689 1.00 75.21 C ATOM 56 CD2 TYR A 4 3.871 -3.558 2.909 1.00 22.40 C ATOM 57 CE1 TYR A 4 6.126 -2.164 3.673 1.00 50.12 C ATOM 58 CE2 TYR A 4 3.865 -2.177 2.888 1.00 21.14 C ATOM 59 CZ TYR A 4 4.995 -1.484 3.272 1.00 74.43 C ATOM 60 OH TYR A 4 4.994 -0.108 3.253 1.00 75.51 O ATOM 0 H TYR A 4 4.939 -4.617 1.137 1.00 60.23 H new ATOM 0 HA TYR A 4 6.582 -6.704 2.207 1.00 54.11 H new ATOM 0 HB2 TYR A 4 3.982 -6.132 3.493 1.00 51.10 H new ATOM 0 HB3 TYR A 4 5.597 -6.121 4.174 1.00 51.10 H new ATOM 0 HD1 TYR A 4 7.012 -4.074 4.002 1.00 75.21 H new ATOM 0 HD2 TYR A 4 2.984 -4.097 2.609 1.00 22.40 H new ATOM 0 HE1 TYR A 4 7.009 -1.619 3.973 1.00 50.12 H new ATOM 0 HE2 TYR A 4 2.981 -1.642 2.573 1.00 21.14 H new ATOM 0 HH TYR A 4 4.121 0.214 2.945 1.00 75.51 H new ATOM 70 N GLU A 5 3.484 -7.442 1.297 1.00 23.24 N ATOM 71 CA GLU A 5 2.605 -8.547 0.931 1.00 44.51 C ATOM 72 C GLU A 5 3.166 -9.315 -0.262 1.00 52.15 C ATOM 73 O GLU A 5 2.642 -10.362 -0.640 1.00 74.40 O ATOM 74 CB GLU A 5 1.204 -8.026 0.604 1.00 44.53 C ATOM 75 CG GLU A 5 0.552 -7.271 1.750 1.00 24.22 C ATOM 76 CD GLU A 5 -0.682 -7.973 2.283 1.00 41.41 C ATOM 77 OE1 GLU A 5 -0.539 -9.081 2.841 1.00 13.31 O ATOM 78 OE2 GLU A 5 -1.790 -7.414 2.142 1.00 63.12 O ATOM 0 H GLU A 5 3.056 -6.519 1.222 1.00 23.24 H new ATOM 0 HA GLU A 5 2.543 -9.226 1.781 1.00 44.51 H new ATOM 0 HB2 GLU A 5 1.263 -7.370 -0.265 1.00 44.53 H new ATOM 0 HB3 GLU A 5 0.569 -8.867 0.326 1.00 44.53 H new ATOM 0 HG2 GLU A 5 1.274 -7.150 2.558 1.00 24.22 H new ATOM 0 HG3 GLU A 5 0.280 -6.271 1.413 1.00 24.22 H new ATOM 85 N GLN A 6 4.233 -8.786 -0.851 1.00 43.52 N ATOM 86 CA GLN A 6 4.864 -9.421 -2.002 1.00 51.33 C ATOM 87 C GLN A 6 6.012 -10.324 -1.564 1.00 41.05 C ATOM 88 O GLN A 6 6.242 -11.381 -2.152 1.00 45.04 O ATOM 89 CB GLN A 6 5.377 -8.361 -2.979 1.00 10.23 C ATOM 90 CG GLN A 6 5.497 -8.859 -4.410 1.00 21.22 C ATOM 91 CD GLN A 6 6.884 -9.380 -4.732 1.00 51.20 C ATOM 92 OE1 GLN A 6 7.753 -9.443 -3.862 1.00 63.33 O ATOM 93 NE2 GLN A 6 7.098 -9.756 -5.987 1.00 64.23 N ATOM 0 H GLN A 6 4.679 -7.919 -0.550 1.00 43.52 H new ATOM 0 HA GLN A 6 4.115 -10.034 -2.503 1.00 51.33 H new ATOM 0 HB2 GLN A 6 4.705 -7.503 -2.957 1.00 10.23 H new ATOM 0 HB3 GLN A 6 6.353 -8.010 -2.642 1.00 10.23 H new ATOM 0 HG2 GLN A 6 4.767 -9.651 -4.577 1.00 21.22 H new ATOM 0 HG3 GLN A 6 5.250 -8.048 -5.095 1.00 21.22 H new ATOM 0 HE21 GLN A 6 6.348 -9.686 -6.675 1.00 64.23 H new ATOM 0 HE22 GLN A 6 8.012 -10.115 -6.263 1.00 64.23 H new ATOM 102 N TYR A 7 6.729 -9.901 -0.530 1.00 4.23 N ATOM 103 CA TYR A 7 7.856 -10.670 -0.015 1.00 32.32 C ATOM 104 C TYR A 7 7.454 -11.459 1.228 1.00 4.53 C ATOM 105 O TYR A 7 8.104 -12.439 1.592 1.00 65.14 O ATOM 106 CB TYR A 7 9.027 -9.743 0.312 1.00 3.32 C ATOM 107 CG TYR A 7 9.007 -9.219 1.731 1.00 64.15 C ATOM 108 CD1 TYR A 7 9.331 -10.044 2.801 1.00 43.12 C ATOM 109 CD2 TYR A 7 8.664 -7.900 2.001 1.00 71.24 C ATOM 110 CE1 TYR A 7 9.314 -9.570 4.098 1.00 31.35 C ATOM 111 CE2 TYR A 7 8.645 -7.418 3.295 1.00 43.42 C ATOM 112 CZ TYR A 7 8.971 -8.256 4.340 1.00 33.42 C ATOM 113 OH TYR A 7 8.952 -7.780 5.631 1.00 10.20 O ATOM 0 H TYR A 7 6.550 -9.029 -0.031 1.00 4.23 H new ATOM 0 HA TYR A 7 8.165 -11.375 -0.787 1.00 32.32 H new ATOM 0 HB2 TYR A 7 9.961 -10.279 0.145 1.00 3.32 H new ATOM 0 HB3 TYR A 7 9.015 -8.899 -0.378 1.00 3.32 H new ATOM 0 HD1 TYR A 7 9.601 -11.073 2.615 1.00 43.12 H new ATOM 0 HD2 TYR A 7 8.408 -7.240 1.185 1.00 71.24 H new ATOM 0 HE1 TYR A 7 9.568 -10.225 4.919 1.00 31.35 H new ATOM 0 HE2 TYR A 7 8.376 -6.390 3.487 1.00 43.42 H new ATOM 0 HH TYR A 7 8.691 -6.835 5.628 1.00 10.20 H new ATOM 123 N ILE A 8 6.379 -11.023 1.875 1.00 12.32 N ATOM 124 CA ILE A 8 5.889 -11.688 3.076 1.00 13.52 C ATOM 125 C ILE A 8 4.927 -12.818 2.725 1.00 25.13 C ATOM 126 O ILE A 8 4.624 -13.672 3.559 1.00 2.21 O ATOM 127 CB ILE A 8 5.177 -10.697 4.017 1.00 23.53 C ATOM 128 CG1 ILE A 8 5.208 -11.216 5.456 1.00 31.34 C ATOM 129 CG2 ILE A 8 3.744 -10.470 3.561 1.00 40.30 C ATOM 130 CD1 ILE A 8 6.359 -10.669 6.272 1.00 71.55 C ATOM 0 H ILE A 8 5.831 -10.212 1.588 1.00 12.32 H new ATOM 0 HA ILE A 8 6.760 -12.100 3.586 1.00 13.52 H new ATOM 0 HB ILE A 8 5.704 -9.743 3.983 1.00 23.53 H new ATOM 0 HG12 ILE A 8 4.270 -10.957 5.947 1.00 31.34 H new ATOM 0 HG13 ILE A 8 5.270 -12.304 5.440 1.00 31.34 H new ATOM 0 HG21 ILE A 8 3.254 -9.768 4.236 1.00 40.30 H new ATOM 0 HG22 ILE A 8 3.744 -10.062 2.550 1.00 40.30 H new ATOM 0 HG23 ILE A 8 3.205 -11.417 3.570 1.00 40.30 H new ATOM 0 HD11 ILE A 8 6.317 -11.080 7.281 1.00 71.55 H new ATOM 0 HD12 ILE A 8 7.303 -10.950 5.804 1.00 71.55 H new ATOM 0 HD13 ILE A 8 6.287 -9.582 6.320 1.00 71.55 H new ATOM 142 N LYS A 9 4.452 -12.819 1.485 1.00 72.13 N ATOM 143 CA LYS A 9 3.527 -13.846 1.020 1.00 30.21 C ATOM 144 C LYS A 9 4.267 -15.143 0.706 1.00 53.42 C ATOM 145 O LYS A 9 3.648 -16.168 0.423 1.00 34.31 O ATOM 146 CB LYS A 9 2.776 -13.361 -0.222 1.00 32.12 C ATOM 147 CG LYS A 9 3.689 -12.964 -1.369 1.00 1.25 C ATOM 148 CD LYS A 9 2.895 -12.547 -2.595 1.00 41.12 C ATOM 149 CE LYS A 9 2.463 -13.753 -3.416 1.00 2.42 C ATOM 150 NZ LYS A 9 1.048 -14.128 -3.147 1.00 34.33 N ATOM 0 H LYS A 9 4.692 -12.119 0.783 1.00 72.13 H new ATOM 0 HA LYS A 9 2.810 -14.041 1.817 1.00 30.21 H new ATOM 0 HB2 LYS A 9 2.103 -14.149 -0.560 1.00 32.12 H new ATOM 0 HB3 LYS A 9 2.155 -12.507 0.049 1.00 32.12 H new ATOM 0 HG2 LYS A 9 4.333 -12.143 -1.055 1.00 1.25 H new ATOM 0 HG3 LYS A 9 4.340 -13.800 -1.623 1.00 1.25 H new ATOM 0 HD2 LYS A 9 2.016 -11.982 -2.286 1.00 41.12 H new ATOM 0 HD3 LYS A 9 3.499 -11.883 -3.213 1.00 41.12 H new ATOM 0 HE2 LYS A 9 2.585 -13.533 -4.477 1.00 2.42 H new ATOM 0 HE3 LYS A 9 3.112 -14.599 -3.189 1.00 2.42 H new ATOM 0 HZ1 LYS A 9 0.624 -14.526 -4.010 1.00 34.33 H new ATOM 0 HZ2 LYS A 9 1.015 -14.837 -2.387 1.00 34.33 H new ATOM 0 HZ3 LYS A 9 0.514 -13.284 -2.857 1.00 34.33 H new ATOM 164 N TRP A 10 5.593 -15.089 0.759 1.00 74.25 N ATOM 165 CA TRP A 10 6.416 -16.260 0.481 1.00 61.54 C ATOM 166 C TRP A 10 6.280 -17.297 1.590 1.00 33.40 C ATOM 167 O TRP A 10 5.895 -18.443 1.357 1.00 32.52 O ATOM 168 CB TRP A 10 7.882 -15.853 0.324 1.00 61.12 C ATOM 169 CG TRP A 10 8.260 -15.528 -1.090 1.00 22.04 C ATOM 170 CD1 TRP A 10 8.499 -14.288 -1.610 1.00 23.05 C ATOM 171 CD2 TRP A 10 8.441 -16.457 -2.164 1.00 34.32 C ATOM 172 NE1 TRP A 10 8.817 -14.390 -2.942 1.00 64.44 N ATOM 173 CE2 TRP A 10 8.789 -15.711 -3.306 1.00 42.34 C ATOM 174 CE3 TRP A 10 8.344 -17.847 -2.271 1.00 73.23 C ATOM 175 CZ2 TRP A 10 9.039 -16.309 -4.538 1.00 61.04 C ATOM 176 CZ3 TRP A 10 8.592 -18.439 -3.495 1.00 32.50 C ATOM 177 CH2 TRP A 10 8.937 -17.671 -4.615 1.00 71.50 C ATOM 0 H TRP A 10 6.121 -14.248 0.992 1.00 74.25 H new ATOM 0 HA TRP A 10 6.068 -16.705 -0.451 1.00 61.54 H new ATOM 0 HB2 TRP A 10 8.080 -14.986 0.954 1.00 61.12 H new ATOM 0 HB3 TRP A 10 8.517 -16.662 0.686 1.00 61.12 H new ATOM 0 HD1 TRP A 10 8.446 -13.363 -1.055 1.00 23.05 H new ATOM 0 HE1 TRP A 10 9.038 -13.609 -3.560 1.00 64.44 H new ATOM 0 HE3 TRP A 10 8.080 -18.448 -1.413 1.00 73.23 H new ATOM 0 HZ2 TRP A 10 9.304 -15.718 -5.403 1.00 61.04 H new ATOM 0 HZ3 TRP A 10 8.519 -19.512 -3.590 1.00 32.50 H new ATOM 0 HH2 TRP A 10 9.126 -18.164 -5.557 1.00 71.50 H new ATOM 188 N PRO A 11 6.602 -16.889 2.826 1.00 11.14 N ATOM 189 CA PRO A 11 6.522 -17.768 3.997 1.00 61.35 C ATOM 190 C PRO A 11 5.083 -18.100 4.375 1.00 32.13 C ATOM 191 O PRO A 11 4.767 -19.242 4.710 1.00 11.34 O ATOM 192 CB PRO A 11 7.191 -16.948 5.103 1.00 73.23 C ATOM 193 CG PRO A 11 7.018 -15.530 4.680 1.00 31.20 C ATOM 194 CD PRO A 11 7.068 -15.537 3.177 1.00 2.02 C ATOM 0 HA PRO A 11 6.997 -18.732 3.816 1.00 61.35 H new ATOM 0 HB2 PRO A 11 6.724 -17.132 6.070 1.00 73.23 H new ATOM 0 HB3 PRO A 11 8.245 -17.205 5.204 1.00 73.23 H new ATOM 0 HG2 PRO A 11 6.069 -15.129 5.037 1.00 31.20 H new ATOM 0 HG3 PRO A 11 7.806 -14.900 5.094 1.00 31.20 H new ATOM 0 HD2 PRO A 11 6.425 -14.767 2.750 1.00 2.02 H new ATOM 0 HD3 PRO A 11 8.077 -15.351 2.808 1.00 2.02 H new ATOM 202 N TRP A 12 4.215 -17.096 4.319 1.00 21.43 N ATOM 203 CA TRP A 12 2.808 -17.283 4.656 1.00 3.35 C ATOM 204 C TRP A 12 2.222 -18.474 3.907 1.00 22.22 C ATOM 205 O TRP A 12 1.341 -19.167 4.416 1.00 14.11 O ATOM 206 CB TRP A 12 2.013 -16.018 4.330 1.00 14.23 C ATOM 207 CG TRP A 12 2.427 -14.829 5.144 1.00 33.31 C ATOM 208 CD1 TRP A 12 2.050 -13.531 4.949 1.00 63.01 C ATOM 209 CD2 TRP A 12 3.298 -14.830 6.280 1.00 31.03 C ATOM 210 NE1 TRP A 12 2.635 -12.725 5.895 1.00 2.34 N ATOM 211 CE2 TRP A 12 3.404 -13.497 6.724 1.00 25.54 C ATOM 212 CE3 TRP A 12 3.996 -15.827 6.967 1.00 44.40 C ATOM 213 CZ2 TRP A 12 4.182 -13.139 7.822 1.00 23.01 C ATOM 214 CZ3 TRP A 12 4.768 -15.469 8.056 1.00 22.21 C ATOM 215 CH2 TRP A 12 4.856 -14.135 8.476 1.00 74.14 C ATOM 0 H TRP A 12 4.460 -16.145 4.044 1.00 21.43 H new ATOM 0 HA TRP A 12 2.739 -17.482 5.726 1.00 3.35 H new ATOM 0 HB2 TRP A 12 2.133 -15.785 3.272 1.00 14.23 H new ATOM 0 HB3 TRP A 12 0.953 -16.211 4.495 1.00 14.23 H new ATOM 0 HD1 TRP A 12 1.389 -13.189 4.166 1.00 63.01 H new ATOM 0 HE1 TRP A 12 2.516 -11.715 5.968 1.00 2.34 H new ATOM 0 HE3 TRP A 12 3.933 -16.858 6.653 1.00 44.40 H new ATOM 0 HZ2 TRP A 12 4.251 -12.111 8.146 1.00 23.01 H new ATOM 0 HZ3 TRP A 12 5.313 -16.231 8.593 1.00 22.21 H new ATOM 0 HH2 TRP A 12 5.467 -13.888 9.332 1.00 74.14 H new ATOM 226 N TYR A 13 2.717 -18.708 2.697 1.00 51.33 N ATOM 227 CA TYR A 13 2.240 -19.815 1.877 1.00 71.03 C ATOM 228 C TYR A 13 2.077 -21.081 2.712 1.00 21.13 C ATOM 229 O TYR A 13 0.993 -21.660 2.780 1.00 55.44 O ATOM 230 CB TYR A 13 3.207 -20.074 0.721 1.00 61.55 C ATOM 231 CG TYR A 13 2.733 -19.517 -0.602 1.00 73.15 C ATOM 232 CD1 TYR A 13 2.122 -18.271 -0.675 1.00 1.04 C ATOM 233 CD2 TYR A 13 2.894 -20.236 -1.780 1.00 61.51 C ATOM 234 CE1 TYR A 13 1.686 -17.758 -1.881 1.00 4.20 C ATOM 235 CE2 TYR A 13 2.463 -19.731 -2.991 1.00 11.50 C ATOM 236 CZ TYR A 13 1.859 -18.491 -3.036 1.00 65.03 C ATOM 237 OH TYR A 13 1.427 -17.984 -4.240 1.00 62.24 O ATOM 0 H TYR A 13 3.449 -18.146 2.262 1.00 51.33 H new ATOM 0 HA TYR A 13 1.266 -19.541 1.473 1.00 71.03 H new ATOM 0 HB2 TYR A 13 4.175 -19.636 0.964 1.00 61.55 H new ATOM 0 HB3 TYR A 13 3.359 -21.149 0.620 1.00 61.55 H new ATOM 0 HD1 TYR A 13 1.986 -17.693 0.227 1.00 1.04 H new ATOM 0 HD2 TYR A 13 3.365 -21.207 -1.748 1.00 61.51 H new ATOM 0 HE1 TYR A 13 1.212 -16.788 -1.919 1.00 4.20 H new ATOM 0 HE2 TYR A 13 2.598 -20.303 -3.897 1.00 11.50 H new ATOM 0 HH TYR A 13 1.625 -18.625 -4.955 1.00 62.24 H new ATOM 247 N VAL A 14 3.164 -21.506 3.349 1.00 40.11 N ATOM 248 CA VAL A 14 3.143 -22.702 4.182 1.00 24.12 C ATOM 249 C VAL A 14 1.867 -22.771 5.014 1.00 44.33 C ATOM 250 O VAL A 14 1.338 -23.853 5.269 1.00 42.53 O ATOM 251 CB VAL A 14 4.360 -22.751 5.125 1.00 45.51 C ATOM 252 CG1 VAL A 14 5.655 -22.661 4.331 1.00 51.10 C ATOM 253 CG2 VAL A 14 4.280 -21.635 6.156 1.00 33.33 C ATOM 0 H VAL A 14 4.070 -21.039 3.304 1.00 40.11 H new ATOM 0 HA VAL A 14 3.180 -23.557 3.507 1.00 24.12 H new ATOM 0 HB VAL A 14 4.350 -23.705 5.653 1.00 45.51 H new ATOM 0 HG11 VAL A 14 6.504 -22.697 5.014 1.00 51.10 H new ATOM 0 HG12 VAL A 14 5.714 -23.497 3.635 1.00 51.10 H new ATOM 0 HG13 VAL A 14 5.676 -21.724 3.775 1.00 51.10 H new ATOM 0 HG21 VAL A 14 5.148 -21.685 6.814 1.00 33.33 H new ATOM 0 HG22 VAL A 14 4.264 -20.671 5.648 1.00 33.33 H new ATOM 0 HG23 VAL A 14 3.370 -21.749 6.746 1.00 33.33 H new ATOM 263 N TRP A 15 1.378 -21.609 5.433 1.00 63.41 N ATOM 264 CA TRP A 15 0.163 -21.537 6.236 1.00 72.51 C ATOM 265 C TRP A 15 -1.072 -21.435 5.347 1.00 63.40 C ATOM 266 O TRP A 15 -2.000 -22.236 5.463 1.00 73.44 O ATOM 267 CB TRP A 15 0.224 -20.339 7.185 1.00 71.24 C ATOM 268 CG TRP A 15 -1.087 -20.037 7.845 1.00 12.00 C ATOM 269 CD1 TRP A 15 -1.926 -18.996 7.564 1.00 62.51 C ATOM 270 CD2 TRP A 15 -1.708 -20.782 8.898 1.00 20.03 C ATOM 271 NE1 TRP A 15 -3.031 -19.050 8.379 1.00 3.21 N ATOM 272 CE2 TRP A 15 -2.922 -20.136 9.206 1.00 25.30 C ATOM 273 CE3 TRP A 15 -1.358 -21.933 9.610 1.00 51.31 C ATOM 274 CZ2 TRP A 15 -3.783 -20.604 10.195 1.00 52.32 C ATOM 275 CZ3 TRP A 15 -2.214 -22.395 10.591 1.00 32.11 C ATOM 276 CH2 TRP A 15 -3.415 -21.732 10.876 1.00 75.22 C ATOM 0 H TRP A 15 1.804 -20.705 5.230 1.00 63.41 H new ATOM 0 HA TRP A 15 0.091 -22.453 6.823 1.00 72.51 H new ATOM 0 HB2 TRP A 15 0.974 -20.531 7.953 1.00 71.24 H new ATOM 0 HB3 TRP A 15 0.554 -19.461 6.630 1.00 71.24 H new ATOM 0 HD1 TRP A 15 -1.747 -18.242 6.812 1.00 62.51 H new ATOM 0 HE1 TRP A 15 -3.807 -18.388 8.370 1.00 3.21 H new ATOM 0 HE3 TRP A 15 -0.435 -22.452 9.397 1.00 51.31 H new ATOM 0 HZ2 TRP A 15 -4.709 -20.094 10.417 1.00 52.32 H new ATOM 0 HZ3 TRP A 15 -1.953 -23.283 11.148 1.00 32.11 H new ATOM 0 HH2 TRP A 15 -4.063 -22.119 11.648 1.00 75.22 H new ATOM 287 N LEU A 16 -1.076 -20.446 4.460 1.00 35.41 N ATOM 288 CA LEU A 16 -2.198 -20.240 3.550 1.00 30.03 C ATOM 289 C LEU A 16 -1.717 -20.140 2.106 1.00 4.44 C ATOM 290 O LEU A 16 -0.939 -19.251 1.761 1.00 54.22 O ATOM 291 CB LEU A 16 -2.965 -18.973 3.934 1.00 63.04 C ATOM 292 CG LEU A 16 -3.866 -18.380 2.850 1.00 71.31 C ATOM 293 CD1 LEU A 16 -5.177 -17.898 3.451 1.00 33.50 C ATOM 294 CD2 LEU A 16 -3.157 -17.242 2.130 1.00 31.22 C ATOM 0 H LEU A 16 -0.316 -19.775 4.351 1.00 35.41 H new ATOM 0 HA LEU A 16 -2.864 -21.099 3.632 1.00 30.03 H new ATOM 0 HB2 LEU A 16 -3.578 -19.194 4.807 1.00 63.04 H new ATOM 0 HB3 LEU A 16 -2.244 -18.213 4.235 1.00 63.04 H new ATOM 0 HG LEU A 16 -4.088 -19.161 2.122 1.00 71.31 H new ATOM 0 HD11 LEU A 16 -5.805 -17.479 2.665 1.00 33.50 H new ATOM 0 HD12 LEU A 16 -5.692 -18.736 3.920 1.00 33.50 H new ATOM 0 HD13 LEU A 16 -4.974 -17.132 4.200 1.00 33.50 H new ATOM 0 HD21 LEU A 16 -3.813 -16.832 1.362 1.00 31.22 H new ATOM 0 HD22 LEU A 16 -2.904 -16.460 2.846 1.00 31.22 H new ATOM 0 HD23 LEU A 16 -2.245 -17.617 1.665 1.00 31.22 H new ATOM 306 N GLY A 17 -2.186 -21.057 1.266 1.00 12.11 N ATOM 307 CA GLY A 17 -1.794 -21.053 -0.131 1.00 54.43 C ATOM 308 C GLY A 17 -0.723 -22.080 -0.436 1.00 63.41 C ATOM 309 O GLY A 17 -0.370 -22.295 -1.596 1.00 74.30 O ATOM 0 H GLY A 17 -2.831 -21.803 1.528 1.00 12.11 H new ATOM 0 HA2 GLY A 17 -2.669 -21.250 -0.751 1.00 54.43 H new ATOM 0 HA3 GLY A 17 -1.429 -20.062 -0.400 1.00 54.43 H new ATOM 313 N PHE A 18 -0.201 -22.716 0.608 1.00 72.53 N ATOM 314 CA PHE A 18 0.839 -23.726 0.446 1.00 1.52 C ATOM 315 C PHE A 18 0.450 -24.742 -0.624 1.00 11.45 C ATOM 316 O PHE A 18 1.297 -25.217 -1.379 1.00 12.11 O ATOM 317 CB PHE A 18 1.097 -24.440 1.775 1.00 52.05 C ATOM 318 CG PHE A 18 -0.150 -24.975 2.419 1.00 61.31 C ATOM 319 CD1 PHE A 18 -0.897 -24.184 3.277 1.00 63.21 C ATOM 320 CD2 PHE A 18 -0.575 -26.270 2.167 1.00 4.10 C ATOM 321 CE1 PHE A 18 -2.045 -24.674 3.871 1.00 4.43 C ATOM 322 CE2 PHE A 18 -1.722 -26.765 2.758 1.00 2.41 C ATOM 323 CZ PHE A 18 -2.457 -25.966 3.612 1.00 10.12 C ATOM 0 H PHE A 18 -0.481 -22.550 1.575 1.00 72.53 H new ATOM 0 HA PHE A 18 1.752 -23.223 0.128 1.00 1.52 H new ATOM 0 HB2 PHE A 18 1.792 -25.263 1.607 1.00 52.05 H new ATOM 0 HB3 PHE A 18 1.583 -23.747 2.462 1.00 52.05 H new ATOM 0 HD1 PHE A 18 -0.579 -23.173 3.484 1.00 63.21 H new ATOM 0 HD2 PHE A 18 -0.003 -26.899 1.501 1.00 4.10 H new ATOM 0 HE1 PHE A 18 -2.619 -24.047 4.537 1.00 4.43 H new ATOM 0 HE2 PHE A 18 -2.043 -27.775 2.552 1.00 2.41 H new ATOM 0 HZ PHE A 18 -3.353 -26.351 4.076 1.00 10.12 H new TER 333 PHE A 18