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=-0.00497 X(o=-0.005,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= 0.806 (180deg=0.0407) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.096 0.408 -1.493 1.00 40.11 N ATOM 2 CA LEU A 1 2.764 -0.175 -1.380 1.00 73.42 C ATOM 3 C LEU A 1 2.689 -1.508 -2.118 1.00 33.42 C ATOM 4 O LEU A 1 2.748 -1.554 -3.346 1.00 31.12 O ATOM 5 CB LEU A 1 1.715 0.788 -1.937 1.00 55.41 C ATOM 6 CG LEU A 1 0.296 0.627 -1.389 1.00 23.33 C ATOM 7 CD1 LEU A 1 -0.529 1.873 -1.667 1.00 51.14 C ATOM 8 CD2 LEU A 1 -0.371 -0.602 -1.989 1.00 63.32 C ATOM 0 H1 LEU A 1 4.123 1.314 -0.983 1.00 40.11 H new ATOM 0 H2 LEU A 1 4.796 -0.242 -1.081 1.00 40.11 H new ATOM 0 H3 LEU A 1 4.321 0.568 -2.496 1.00 40.11 H new ATOM 0 HA LEU A 1 2.561 -0.353 -0.324 1.00 73.42 H new ATOM 0 HB2 LEU A 1 2.046 1.808 -1.739 1.00 55.41 H new ATOM 0 HB3 LEU A 1 1.680 0.669 -3.020 1.00 55.41 H new ATOM 0 HG LEU A 1 0.358 0.492 -0.309 1.00 23.33 H new ATOM 0 HD11 LEU A 1 -1.535 1.739 -1.270 1.00 51.14 H new ATOM 0 HD12 LEU A 1 -0.061 2.733 -1.188 1.00 51.14 H new ATOM 0 HD13 LEU A 1 -0.583 2.041 -2.743 1.00 51.14 H new ATOM 0 HD21 LEU A 1 -1.380 -0.701 -1.588 1.00 63.32 H new ATOM 0 HD22 LEU A 1 -0.420 -0.497 -3.073 1.00 63.32 H new ATOM 0 HD23 LEU A 1 0.208 -1.490 -1.737 1.00 63.32 H new ATOM 20 N GLY A 2 2.556 -2.592 -1.359 1.00 71.32 N ATOM 21 CA GLY A 2 2.473 -3.911 -1.958 1.00 73.43 C ATOM 22 C GLY A 2 3.822 -4.596 -2.042 1.00 63.34 C ATOM 23 O GLY A 2 3.998 -5.548 -2.804 1.00 2.23 O ATOM 0 H GLY A 2 2.504 -2.580 -0.340 1.00 71.32 H new ATOM 0 HA2 GLY A 2 1.791 -4.529 -1.374 1.00 73.43 H new ATOM 0 HA3 GLY A 2 2.049 -3.826 -2.959 1.00 73.43 H new ATOM 27 N LYS A 3 4.780 -4.111 -1.259 1.00 71.23 N ATOM 28 CA LYS A 3 6.122 -4.682 -1.248 1.00 13.33 C ATOM 29 C LYS A 3 6.238 -5.778 -0.193 1.00 52.41 C ATOM 30 O LYS A 3 6.911 -6.787 -0.404 1.00 44.50 O ATOM 31 CB LYS A 3 7.160 -3.590 -0.980 1.00 41.22 C ATOM 32 CG LYS A 3 8.083 -3.326 -2.158 1.00 34.23 C ATOM 33 CD LYS A 3 7.747 -2.014 -2.847 1.00 33.15 C ATOM 34 CE LYS A 3 8.552 -0.860 -2.270 1.00 45.14 C ATOM 35 NZ LYS A 3 7.941 0.459 -2.593 1.00 33.02 N ATOM 0 H LYS A 3 4.652 -3.324 -0.624 1.00 71.23 H new ATOM 0 HA LYS A 3 6.311 -5.123 -2.227 1.00 13.33 H new ATOM 0 HB2 LYS A 3 6.644 -2.666 -0.719 1.00 41.22 H new ATOM 0 HB3 LYS A 3 7.760 -3.875 -0.116 1.00 41.22 H new ATOM 0 HG2 LYS A 3 9.117 -3.303 -1.813 1.00 34.23 H new ATOM 0 HG3 LYS A 3 8.004 -4.144 -2.874 1.00 34.23 H new ATOM 0 HD2 LYS A 3 7.947 -2.101 -3.915 1.00 33.15 H new ATOM 0 HD3 LYS A 3 6.682 -1.807 -2.738 1.00 33.15 H new ATOM 0 HE2 LYS A 3 8.623 -0.972 -1.188 1.00 45.14 H new ATOM 0 HE3 LYS A 3 9.569 -0.895 -2.662 1.00 45.14 H new ATOM 0 HZ1 LYS A 3 8.519 1.219 -2.182 1.00 33.02 H new ATOM 0 HZ2 LYS A 3 7.896 0.577 -3.625 1.00 33.02 H new ATOM 0 HZ3 LYS A 3 6.980 0.503 -2.198 1.00 33.02 H new ATOM 49 N TYR A 4 5.577 -5.574 0.941 1.00 55.43 N ATOM 50 CA TYR A 4 5.607 -6.544 2.028 1.00 34.33 C ATOM 51 C TYR A 4 4.775 -7.775 1.683 1.00 75.51 C ATOM 52 O TYR A 4 5.253 -8.906 1.771 1.00 2.40 O ATOM 53 CB TYR A 4 5.088 -5.910 3.320 1.00 31.31 C ATOM 54 CG TYR A 4 5.110 -4.399 3.304 1.00 53.40 C ATOM 55 CD1 TYR A 4 6.251 -3.696 3.671 1.00 32.54 C ATOM 56 CD2 TYR A 4 3.989 -3.672 2.920 1.00 31.31 C ATOM 57 CE1 TYR A 4 6.275 -2.315 3.659 1.00 72.41 C ATOM 58 CE2 TYR A 4 4.004 -2.291 2.903 1.00 3.01 C ATOM 59 CZ TYR A 4 5.149 -1.617 3.274 1.00 63.22 C ATOM 60 OH TYR A 4 5.170 -0.241 3.259 1.00 74.34 O ATOM 0 H TYR A 4 5.014 -4.745 1.131 1.00 55.43 H new ATOM 0 HA TYR A 4 6.641 -6.856 2.174 1.00 34.33 H new ATOM 0 HB2 TYR A 4 4.067 -6.248 3.496 1.00 31.31 H new ATOM 0 HB3 TYR A 4 5.690 -6.265 4.156 1.00 31.31 H new ATOM 0 HD1 TYR A 4 7.135 -4.239 3.971 1.00 32.54 H new ATOM 0 HD2 TYR A 4 3.091 -4.196 2.630 1.00 31.31 H new ATOM 0 HE1 TYR A 4 7.170 -1.785 3.949 1.00 72.41 H new ATOM 0 HE2 TYR A 4 3.124 -1.742 2.601 1.00 3.01 H new ATOM 0 HH TYR A 4 4.299 0.096 2.963 1.00 74.34 H new ATOM 70 N GLU A 5 3.526 -7.546 1.289 1.00 72.22 N ATOM 71 CA GLU A 5 2.626 -8.636 0.930 1.00 23.41 C ATOM 72 C GLU A 5 3.166 -9.416 -0.266 1.00 52.50 C ATOM 73 O GLU A 5 2.621 -10.454 -0.639 1.00 24.31 O ATOM 74 CB GLU A 5 1.232 -8.093 0.612 1.00 52.02 C ATOM 75 CG GLU A 5 0.567 -7.396 1.787 1.00 4.10 C ATOM 76 CD GLU A 5 0.310 -8.333 2.951 1.00 2.34 C ATOM 77 OE1 GLU A 5 -0.301 -9.399 2.732 1.00 54.11 O ATOM 78 OE2 GLU A 5 0.721 -7.999 4.083 1.00 42.24 O ATOM 0 H GLU A 5 3.115 -6.616 1.210 1.00 72.22 H new ATOM 0 HA GLU A 5 2.558 -9.312 1.782 1.00 23.41 H new ATOM 0 HB2 GLU A 5 1.305 -7.393 -0.220 1.00 52.02 H new ATOM 0 HB3 GLU A 5 0.598 -8.916 0.282 1.00 52.02 H new ATOM 0 HG2 GLU A 5 1.198 -6.572 2.121 1.00 4.10 H new ATOM 0 HG3 GLU A 5 -0.378 -6.961 1.460 1.00 4.10 H new ATOM 85 N GLN A 6 4.238 -8.905 -0.862 1.00 63.03 N ATOM 86 CA GLN A 6 4.851 -9.552 -2.017 1.00 35.03 C ATOM 87 C GLN A 6 5.991 -10.468 -1.586 1.00 22.10 C ATOM 88 O GLN A 6 6.202 -11.531 -2.171 1.00 43.53 O ATOM 89 CB GLN A 6 5.368 -8.502 -3.002 1.00 31.15 C ATOM 90 CG GLN A 6 4.479 -8.322 -4.221 1.00 53.33 C ATOM 91 CD GLN A 6 5.176 -7.585 -5.348 1.00 61.30 C ATOM 92 OE1 GLN A 6 4.807 -6.463 -5.694 1.00 14.32 O ATOM 93 NE2 GLN A 6 6.191 -8.215 -5.928 1.00 5.32 N ATOM 0 H GLN A 6 4.700 -8.046 -0.565 1.00 63.03 H new ATOM 0 HA GLN A 6 4.090 -10.157 -2.509 1.00 35.03 H new ATOM 0 HB2 GLN A 6 5.461 -7.546 -2.486 1.00 31.15 H new ATOM 0 HB3 GLN A 6 6.368 -8.785 -3.331 1.00 31.15 H new ATOM 0 HG2 GLN A 6 4.155 -9.300 -4.577 1.00 53.33 H new ATOM 0 HG3 GLN A 6 3.582 -7.774 -3.934 1.00 53.33 H new ATOM 0 HE21 GLN A 6 6.463 -9.145 -5.609 1.00 5.32 H new ATOM 0 HE22 GLN A 6 6.698 -7.769 -6.692 1.00 5.32 H new ATOM 102 N TYR A 7 6.724 -10.050 -0.560 1.00 51.31 N ATOM 103 CA TYR A 7 7.845 -10.831 -0.053 1.00 23.34 C ATOM 104 C TYR A 7 7.447 -11.606 1.200 1.00 41.20 C ATOM 105 O TYR A 7 8.101 -12.579 1.575 1.00 21.33 O ATOM 106 CB TYR A 7 9.033 -9.918 0.255 1.00 0.22 C ATOM 107 CG TYR A 7 9.041 -9.393 1.673 1.00 44.40 C ATOM 108 CD1 TYR A 7 9.384 -10.216 2.738 1.00 35.41 C ATOM 109 CD2 TYR A 7 8.708 -8.072 1.947 1.00 1.32 C ATOM 110 CE1 TYR A 7 9.392 -9.741 4.035 1.00 13.30 C ATOM 111 CE2 TYR A 7 8.715 -7.587 3.241 1.00 61.12 C ATOM 112 CZ TYR A 7 9.057 -8.426 4.281 1.00 0.53 C ATOM 113 OH TYR A 7 9.065 -7.948 5.572 1.00 44.53 O ATOM 0 H TYR A 7 6.561 -9.174 -0.063 1.00 51.31 H new ATOM 0 HA TYR A 7 8.135 -11.545 -0.824 1.00 23.34 H new ATOM 0 HB2 TYR A 7 9.958 -10.466 0.074 1.00 0.22 H new ATOM 0 HB3 TYR A 7 9.021 -9.075 -0.436 1.00 0.22 H new ATOM 0 HD1 TYR A 7 9.649 -11.246 2.549 1.00 35.41 H new ATOM 0 HD2 TYR A 7 8.439 -7.413 1.135 1.00 1.32 H new ATOM 0 HE1 TYR A 7 9.659 -10.395 4.852 1.00 13.30 H new ATOM 0 HE2 TYR A 7 8.454 -6.557 3.437 1.00 61.12 H new ATOM 0 HH TYR A 7 8.806 -7.003 5.572 1.00 44.53 H new ATOM 123 N ILE A 8 6.370 -11.166 1.842 1.00 72.43 N ATOM 124 CA ILE A 8 5.882 -11.818 3.051 1.00 64.53 C ATOM 125 C ILE A 8 4.924 -12.956 2.714 1.00 65.12 C ATOM 126 O ILE A 8 4.631 -13.806 3.555 1.00 4.11 O ATOM 127 CB ILE A 8 5.168 -10.820 3.980 1.00 3.53 C ATOM 128 CG1 ILE A 8 5.208 -11.317 5.427 1.00 61.24 C ATOM 129 CG2 ILE A 8 3.732 -10.608 3.527 1.00 53.43 C ATOM 130 CD1 ILE A 8 6.355 -10.746 6.231 1.00 61.42 C ATOM 0 H ILE A 8 5.819 -10.361 1.545 1.00 72.43 H new ATOM 0 HA ILE A 8 6.754 -12.221 3.566 1.00 64.53 H new ATOM 0 HB ILE A 8 5.689 -9.864 3.930 1.00 3.53 H new ATOM 0 HG12 ILE A 8 4.269 -11.060 5.917 1.00 61.24 H new ATOM 0 HG13 ILE A 8 5.281 -12.405 5.427 1.00 61.24 H new ATOM 0 HG21 ILE A 8 3.241 -9.900 4.194 1.00 53.43 H new ATOM 0 HG22 ILE A 8 3.725 -10.214 2.511 1.00 53.43 H new ATOM 0 HG23 ILE A 8 3.199 -11.558 3.551 1.00 53.43 H new ATOM 0 HD11 ILE A 8 6.320 -11.142 7.246 1.00 61.42 H new ATOM 0 HD12 ILE A 8 7.300 -11.025 5.765 1.00 61.42 H new ATOM 0 HD13 ILE A 8 6.272 -9.660 6.262 1.00 61.42 H new ATOM 142 N LYS A 9 4.440 -12.968 1.476 1.00 3.45 N ATOM 143 CA LYS A 9 3.518 -14.002 1.025 1.00 35.30 C ATOM 144 C LYS A 9 4.261 -15.298 0.716 1.00 45.53 C ATOM 145 O LYS A 9 3.645 -16.328 0.444 1.00 65.02 O ATOM 146 CB LYS A 9 2.757 -13.530 -0.216 1.00 13.11 C ATOM 147 CG LYS A 9 3.652 -13.262 -1.413 1.00 63.21 C ATOM 148 CD LYS A 9 2.993 -13.697 -2.711 1.00 71.21 C ATOM 149 CE LYS A 9 1.721 -12.909 -2.982 1.00 13.34 C ATOM 150 NZ LYS A 9 2.004 -11.469 -3.234 1.00 13.41 N ATOM 0 H LYS A 9 4.672 -12.272 0.767 1.00 3.45 H new ATOM 0 HA LYS A 9 2.807 -14.194 1.829 1.00 35.30 H new ATOM 0 HB2 LYS A 9 2.018 -14.284 -0.487 1.00 13.11 H new ATOM 0 HB3 LYS A 9 2.209 -12.620 0.028 1.00 13.11 H new ATOM 0 HG2 LYS A 9 3.887 -12.199 -1.462 1.00 63.21 H new ATOM 0 HG3 LYS A 9 4.596 -13.792 -1.288 1.00 63.21 H new ATOM 0 HD2 LYS A 9 3.690 -13.560 -3.538 1.00 71.21 H new ATOM 0 HD3 LYS A 9 2.760 -14.761 -2.663 1.00 71.21 H new ATOM 0 HE2 LYS A 9 1.207 -13.334 -3.844 1.00 13.34 H new ATOM 0 HE3 LYS A 9 1.047 -13.003 -2.130 1.00 13.34 H new ATOM 0 HZ1 LYS A 9 1.193 -11.036 -3.720 1.00 13.41 H new ATOM 0 HZ2 LYS A 9 2.165 -10.983 -2.329 1.00 13.41 H new ATOM 0 HZ3 LYS A 9 2.852 -11.381 -3.830 1.00 13.41 H new ATOM 164 N TRP A 10 5.587 -15.238 0.761 1.00 44.34 N ATOM 165 CA TRP A 10 6.415 -16.407 0.486 1.00 33.24 C ATOM 166 C TRP A 10 6.289 -17.437 1.604 1.00 44.20 C ATOM 167 O TRP A 10 5.908 -18.586 1.382 1.00 72.04 O ATOM 168 CB TRP A 10 7.878 -15.994 0.318 1.00 32.33 C ATOM 169 CG TRP A 10 8.246 -15.676 -1.099 1.00 50.42 C ATOM 170 CD1 TRP A 10 8.475 -14.437 -1.628 1.00 70.50 C ATOM 171 CD2 TRP A 10 8.425 -16.610 -2.169 1.00 24.32 C ATOM 172 NE1 TRP A 10 8.786 -14.546 -2.962 1.00 70.10 N ATOM 173 CE2 TRP A 10 8.763 -15.869 -3.318 1.00 1.31 C ATOM 174 CE3 TRP A 10 8.336 -18.001 -2.267 1.00 72.34 C ATOM 175 CZ2 TRP A 10 9.009 -16.473 -4.548 1.00 23.12 C ATOM 176 CZ3 TRP A 10 8.580 -18.600 -3.489 1.00 1.41 C ATOM 177 CH2 TRP A 10 8.914 -17.837 -4.616 1.00 3.55 C ATOM 0 H TRP A 10 6.112 -14.393 0.985 1.00 44.34 H new ATOM 0 HA TRP A 10 6.065 -16.860 -0.442 1.00 33.24 H new ATOM 0 HB2 TRP A 10 8.076 -15.122 0.942 1.00 32.33 H new ATOM 0 HB3 TRP A 10 8.519 -16.798 0.681 1.00 32.33 H new ATOM 0 HD1 TRP A 10 8.420 -13.509 -1.079 1.00 70.50 H new ATOM 0 HE1 TRP A 10 8.999 -13.768 -3.586 1.00 70.10 H new ATOM 0 HE3 TRP A 10 8.081 -18.598 -1.404 1.00 72.34 H new ATOM 0 HZ2 TRP A 10 9.266 -15.886 -5.418 1.00 23.12 H new ATOM 0 HZ3 TRP A 10 8.512 -19.674 -3.576 1.00 1.41 H new ATOM 0 HH2 TRP A 10 9.100 -18.335 -5.556 1.00 3.55 H new ATOM 188 N PRO A 11 6.617 -17.018 2.835 1.00 23.23 N ATOM 189 CA PRO A 11 6.548 -17.889 4.012 1.00 24.52 C ATOM 190 C PRO A 11 5.113 -18.225 4.402 1.00 12.41 C ATOM 191 O PRO A 11 4.804 -19.365 4.747 1.00 32.03 O ATOM 192 CB PRO A 11 7.220 -17.059 5.108 1.00 2.24 C ATOM 193 CG PRO A 11 7.039 -15.645 4.677 1.00 51.52 C ATOM 194 CD PRO A 11 7.080 -15.662 3.174 1.00 41.23 C ATOM 0 HA PRO A 11 7.026 -18.852 3.834 1.00 24.52 H new ATOM 0 HB2 PRO A 11 6.759 -17.239 6.079 1.00 2.24 H new ATOM 0 HB3 PRO A 11 8.276 -17.311 5.204 1.00 2.24 H new ATOM 0 HG2 PRO A 11 6.091 -15.246 5.037 1.00 51.52 H new ATOM 0 HG3 PRO A 11 7.827 -15.010 5.082 1.00 51.52 H new ATOM 0 HD2 PRO A 11 6.432 -14.897 2.746 1.00 41.23 H new ATOM 0 HD3 PRO A 11 8.086 -15.475 2.797 1.00 41.23 H new ATOM 202 N TRP A 12 4.241 -17.225 4.344 1.00 14.12 N ATOM 203 CA TRP A 12 2.837 -17.415 4.691 1.00 13.32 C ATOM 204 C TRP A 12 2.252 -18.616 3.957 1.00 61.20 C ATOM 205 O TRP A 12 1.379 -19.310 4.479 1.00 55.43 O ATOM 206 CB TRP A 12 2.033 -16.157 4.357 1.00 10.24 C ATOM 207 CG TRP A 12 2.446 -14.958 5.157 1.00 63.23 C ATOM 208 CD1 TRP A 12 2.062 -13.664 4.951 1.00 4.10 C ATOM 209 CD2 TRP A 12 3.325 -14.944 6.287 1.00 13.52 C ATOM 210 NE1 TRP A 12 2.649 -12.845 5.886 1.00 62.33 N ATOM 211 CE2 TRP A 12 3.428 -13.606 6.717 1.00 35.14 C ATOM 212 CE3 TRP A 12 4.032 -15.930 6.979 1.00 5.23 C ATOM 213 CZ2 TRP A 12 4.210 -13.233 7.807 1.00 45.04 C ATOM 214 CZ3 TRP A 12 4.809 -15.558 8.060 1.00 43.22 C ATOM 215 CH2 TRP A 12 4.893 -14.219 8.466 1.00 72.34 C ATOM 0 H TRP A 12 4.481 -16.275 4.060 1.00 14.12 H new ATOM 0 HA TRP A 12 2.776 -17.603 5.763 1.00 13.32 H new ATOM 0 HB2 TRP A 12 2.146 -15.933 3.296 1.00 10.24 H new ATOM 0 HB3 TRP A 12 0.975 -16.354 4.531 1.00 10.24 H new ATOM 0 HD1 TRP A 12 1.395 -13.333 4.169 1.00 4.10 H new ATOM 0 HE1 TRP A 12 2.525 -11.835 5.951 1.00 62.33 H new ATOM 0 HE3 TRP A 12 3.973 -16.965 6.675 1.00 5.23 H new ATOM 0 HZ2 TRP A 12 4.275 -12.202 8.121 1.00 45.04 H new ATOM 0 HZ3 TRP A 12 5.361 -16.312 8.601 1.00 43.22 H new ATOM 0 HH2 TRP A 12 5.508 -13.961 9.315 1.00 72.34 H new ATOM 226 N TYR A 13 2.739 -18.857 2.745 1.00 71.51 N ATOM 227 CA TYR A 13 2.262 -19.975 1.938 1.00 4.23 C ATOM 228 C TYR A 13 2.114 -21.234 2.786 1.00 21.52 C ATOM 229 O TYR A 13 1.034 -21.819 2.866 1.00 32.54 O ATOM 230 CB TYR A 13 3.222 -20.238 0.777 1.00 61.42 C ATOM 231 CG TYR A 13 2.736 -19.692 -0.546 1.00 40.43 C ATOM 232 CD1 TYR A 13 2.121 -18.448 -0.622 1.00 42.34 C ATOM 233 CD2 TYR A 13 2.890 -20.419 -1.720 1.00 45.41 C ATOM 234 CE1 TYR A 13 1.675 -17.944 -1.829 1.00 32.21 C ATOM 235 CE2 TYR A 13 2.449 -19.922 -2.931 1.00 74.32 C ATOM 236 CZ TYR A 13 1.841 -18.685 -2.980 1.00 42.14 C ATOM 237 OH TYR A 13 1.398 -18.188 -4.185 1.00 3.33 O ATOM 0 H TYR A 13 3.463 -18.294 2.299 1.00 71.51 H new ATOM 0 HA TYR A 13 1.283 -19.711 1.538 1.00 4.23 H new ATOM 0 HB2 TYR A 13 4.190 -19.795 1.010 1.00 61.42 H new ATOM 0 HB3 TYR A 13 3.378 -21.313 0.682 1.00 61.42 H new ATOM 0 HD1 TYR A 13 1.989 -17.865 0.278 1.00 42.34 H new ATOM 0 HD2 TYR A 13 3.363 -21.389 -1.685 1.00 45.41 H new ATOM 0 HE1 TYR A 13 1.199 -16.975 -1.871 1.00 32.21 H new ATOM 0 HE2 TYR A 13 2.580 -20.499 -3.835 1.00 74.32 H new ATOM 0 HH TYR A 13 1.593 -18.833 -4.896 1.00 3.33 H new ATOM 247 N VAL A 14 3.208 -21.647 3.418 1.00 3.45 N ATOM 248 CA VAL A 14 3.202 -22.836 4.262 1.00 14.54 C ATOM 249 C VAL A 14 1.933 -22.905 5.104 1.00 15.32 C ATOM 250 O VAL A 14 1.413 -23.988 5.374 1.00 52.43 O ATOM 251 CB VAL A 14 4.426 -22.868 5.196 1.00 43.00 C ATOM 252 CG1 VAL A 14 5.714 -22.773 4.392 1.00 52.33 C ATOM 253 CG2 VAL A 14 4.344 -21.747 6.221 1.00 21.00 C ATOM 0 H VAL A 14 4.111 -21.175 3.361 1.00 3.45 H new ATOM 0 HA VAL A 14 3.240 -23.697 3.595 1.00 14.54 H new ATOM 0 HB VAL A 14 4.428 -23.818 5.730 1.00 43.00 H new ATOM 0 HG11 VAL A 14 6.568 -22.797 5.069 1.00 52.33 H new ATOM 0 HG12 VAL A 14 5.775 -23.614 3.701 1.00 52.33 H new ATOM 0 HG13 VAL A 14 5.723 -21.840 3.829 1.00 52.33 H new ATOM 0 HG21 VAL A 14 5.217 -21.785 6.872 1.00 21.00 H new ATOM 0 HG22 VAL A 14 4.316 -20.786 5.708 1.00 21.00 H new ATOM 0 HG23 VAL A 14 3.440 -21.866 6.818 1.00 21.00 H new ATOM 263 N TRP A 15 1.439 -21.743 5.516 1.00 13.21 N ATOM 264 CA TRP A 15 0.229 -21.671 6.328 1.00 71.42 C ATOM 265 C TRP A 15 -1.013 -21.585 5.447 1.00 1.44 C ATOM 266 O TRP A 15 -1.936 -22.390 5.578 1.00 42.15 O ATOM 267 CB TRP A 15 0.290 -20.465 7.266 1.00 52.55 C ATOM 268 CG TRP A 15 -1.018 -20.164 7.933 1.00 72.31 C ATOM 269 CD1 TRP A 15 -1.849 -21.057 8.547 1.00 71.52 C ATOM 270 CD2 TRP A 15 -1.646 -18.883 8.051 1.00 4.21 C ATOM 271 NE1 TRP A 15 -2.955 -20.408 9.040 1.00 74.33 N ATOM 272 CE2 TRP A 15 -2.854 -19.073 8.749 1.00 31.55 C ATOM 273 CE3 TRP A 15 -1.303 -17.593 7.637 1.00 14.32 C ATOM 274 CZ2 TRP A 15 -3.719 -18.022 9.040 1.00 33.11 C ATOM 275 CZ3 TRP A 15 -2.163 -16.550 7.926 1.00 34.42 C ATOM 276 CH2 TRP A 15 -3.359 -16.770 8.623 1.00 53.42 C ATOM 0 H TRP A 15 1.857 -20.838 5.301 1.00 13.21 H new ATOM 0 HA TRP A 15 0.166 -22.582 6.924 1.00 71.42 H new ATOM 0 HB2 TRP A 15 1.046 -20.646 8.030 1.00 52.55 H new ATOM 0 HB3 TRP A 15 0.611 -19.590 6.701 1.00 52.55 H new ATOM 0 HD1 TRP A 15 -1.664 -22.118 8.632 1.00 71.52 H new ATOM 0 HE1 TRP A 15 -3.726 -20.849 9.541 1.00 74.33 H new ATOM 0 HE3 TRP A 15 -0.383 -17.414 7.101 1.00 14.32 H new ATOM 0 HZ2 TRP A 15 -4.642 -18.189 9.576 1.00 33.11 H new ATOM 0 HZ3 TRP A 15 -1.909 -15.549 7.610 1.00 34.42 H new ATOM 0 HH2 TRP A 15 -4.009 -15.934 8.835 1.00 53.42 H new ATOM 287 N LEU A 16 -1.030 -20.604 4.551 1.00 12.15 N ATOM 288 CA LEU A 16 -2.160 -20.412 3.649 1.00 61.45 C ATOM 289 C LEU A 16 -1.690 -20.322 2.200 1.00 31.51 C ATOM 290 O LEU A 16 -0.922 -19.432 1.840 1.00 5.23 O ATOM 291 CB LEU A 16 -2.931 -19.146 4.026 1.00 30.51 C ATOM 292 CG LEU A 16 -3.845 -18.569 2.944 1.00 25.32 C ATOM 293 CD1 LEU A 16 -5.145 -18.071 3.554 1.00 14.32 C ATOM 294 CD2 LEU A 16 -3.141 -17.448 2.194 1.00 4.45 C ATOM 0 H LEU A 16 -0.274 -19.930 4.430 1.00 12.15 H new ATOM 0 HA LEU A 16 -2.820 -21.274 3.746 1.00 61.45 H new ATOM 0 HB2 LEU A 16 -3.536 -19.362 4.907 1.00 30.51 H new ATOM 0 HB3 LEU A 16 -2.212 -18.379 4.313 1.00 30.51 H new ATOM 0 HG LEU A 16 -4.081 -19.361 2.234 1.00 25.32 H new ATOM 0 HD11 LEU A 16 -5.783 -17.664 2.769 1.00 14.32 H new ATOM 0 HD12 LEU A 16 -5.657 -18.899 4.045 1.00 14.32 H new ATOM 0 HD13 LEU A 16 -4.929 -17.293 4.286 1.00 14.32 H new ATOM 0 HD21 LEU A 16 -3.806 -17.049 1.428 1.00 4.45 H new ATOM 0 HD22 LEU A 16 -2.874 -16.654 2.892 1.00 4.45 H new ATOM 0 HD23 LEU A 16 -2.237 -17.836 1.724 1.00 4.45 H new ATOM 306 N GLY A 17 -2.160 -21.251 1.372 1.00 3.21 N ATOM 307 CA GLY A 17 -1.779 -21.257 -0.028 1.00 64.22 C ATOM 308 C GLY A 17 -0.704 -22.282 -0.332 1.00 4.22 C ATOM 309 O GLY A 17 -0.360 -22.506 -1.493 1.00 21.44 O ATOM 0 H GLY A 17 -2.797 -21.999 1.646 1.00 3.21 H new ATOM 0 HA2 GLY A 17 -2.657 -21.464 -0.639 1.00 64.22 H new ATOM 0 HA3 GLY A 17 -1.422 -20.266 -0.308 1.00 64.22 H new ATOM 313 N PHE A 18 -0.170 -22.904 0.714 1.00 64.53 N ATOM 314 CA PHE A 18 0.875 -23.909 0.554 1.00 60.25 C ATOM 315 C PHE A 18 0.483 -24.938 -0.503 1.00 34.23 C ATOM 316 O PHE A 18 1.163 -25.091 -1.517 1.00 34.03 O ATOM 317 CB PHE A 18 1.148 -24.609 1.887 1.00 50.23 C ATOM 318 CG PHE A 18 -0.090 -25.146 2.546 1.00 0.34 C ATOM 319 CD1 PHE A 18 -0.835 -24.351 3.402 1.00 12.52 C ATOM 320 CD2 PHE A 18 -0.509 -26.445 2.310 1.00 22.14 C ATOM 321 CE1 PHE A 18 -1.974 -24.842 4.011 1.00 32.51 C ATOM 322 CE2 PHE A 18 -1.647 -26.942 2.916 1.00 33.42 C ATOM 323 CZ PHE A 18 -2.381 -26.140 3.767 1.00 55.51 C ATOM 0 H PHE A 18 -0.443 -22.730 1.681 1.00 64.53 H new ATOM 0 HA PHE A 18 1.783 -23.403 0.225 1.00 60.25 H new ATOM 0 HB2 PHE A 18 1.847 -25.429 1.721 1.00 50.23 H new ATOM 0 HB3 PHE A 18 1.635 -23.907 2.564 1.00 50.23 H new ATOM 0 HD1 PHE A 18 -0.522 -23.336 3.595 1.00 12.52 H new ATOM 0 HD2 PHE A 18 0.060 -27.077 1.644 1.00 22.14 H new ATOM 0 HE1 PHE A 18 -2.545 -24.212 4.677 1.00 32.51 H new ATOM 0 HE2 PHE A 18 -1.962 -27.957 2.724 1.00 33.42 H new ATOM 0 HZ PHE A 18 -3.271 -26.526 4.241 1.00 55.51 H new TER 333 PHE A 18