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+ -171:sc= -1.02 (180deg=-1.36) 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= -0.0853 K(o=-0.085,f=-1.5) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.331 0.257 -0.926 1.00 34.30 N ATOM 2 CA LEU A 1 1.961 -0.203 -1.130 1.00 23.22 C ATOM 3 C LEU A 1 1.932 -1.461 -1.992 1.00 70.11 C ATOM 4 O LEU A 1 1.813 -1.386 -3.214 1.00 53.42 O ATOM 5 CB LEU A 1 1.125 0.897 -1.785 1.00 11.53 C ATOM 6 CG LEU A 1 1.183 2.272 -1.117 1.00 63.12 C ATOM 7 CD1 LEU A 1 2.324 3.097 -1.693 1.00 30.23 C ATOM 8 CD2 LEU A 1 -0.142 3.002 -1.283 1.00 24.14 C ATOM 0 H1 LEU A 1 3.340 1.018 -0.217 1.00 34.30 H new ATOM 0 H2 LEU A 1 3.917 -0.535 -0.591 1.00 34.30 H new ATOM 0 H3 LEU A 1 3.714 0.616 -1.824 1.00 34.30 H new ATOM 0 HA LEU A 1 1.535 -0.442 -0.156 1.00 23.22 H new ATOM 0 HB2 LEU A 1 1.449 1.004 -2.820 1.00 11.53 H new ATOM 0 HB3 LEU A 1 0.085 0.570 -1.809 1.00 11.53 H new ATOM 0 HG LEU A 1 1.366 2.130 -0.052 1.00 63.12 H new ATOM 0 HD11 LEU A 1 2.350 4.072 -1.206 1.00 30.23 H new ATOM 0 HD12 LEU A 1 3.269 2.581 -1.522 1.00 30.23 H new ATOM 0 HD13 LEU A 1 2.172 3.230 -2.764 1.00 30.23 H new ATOM 0 HD21 LEU A 1 -0.082 3.978 -0.802 1.00 24.14 H new ATOM 0 HD22 LEU A 1 -0.355 3.133 -2.344 1.00 24.14 H new ATOM 0 HD23 LEU A 1 -0.939 2.418 -0.822 1.00 24.14 H new ATOM 20 N GLY A 2 2.040 -2.618 -1.346 1.00 33.21 N ATOM 21 CA GLY A 2 2.021 -3.876 -2.069 1.00 63.22 C ATOM 22 C GLY A 2 3.399 -4.498 -2.186 1.00 52.24 C ATOM 23 O GLY A 2 3.628 -5.365 -3.030 1.00 54.32 O ATOM 0 H GLY A 2 2.140 -2.706 -0.335 1.00 33.21 H new ATOM 0 HA2 GLY A 2 1.353 -4.573 -1.562 1.00 63.22 H new ATOM 0 HA3 GLY A 2 1.614 -3.712 -3.067 1.00 63.22 H new ATOM 27 N LYS A 3 4.321 -4.054 -1.339 1.00 14.41 N ATOM 28 CA LYS A 3 5.684 -4.571 -1.350 1.00 52.12 C ATOM 29 C LYS A 3 5.863 -5.656 -0.293 1.00 73.24 C ATOM 30 O LYS A 3 6.572 -6.638 -0.512 1.00 61.44 O ATOM 31 CB LYS A 3 6.683 -3.438 -1.107 1.00 42.20 C ATOM 32 CG LYS A 3 7.571 -3.142 -2.304 1.00 35.12 C ATOM 33 CD LYS A 3 8.467 -1.942 -2.050 1.00 43.02 C ATOM 34 CE LYS A 3 9.818 -2.364 -1.493 1.00 2.54 C ATOM 35 NZ LYS A 3 10.686 -1.190 -1.195 1.00 61.54 N ATOM 0 H LYS A 3 4.149 -3.336 -0.635 1.00 14.41 H new ATOM 0 HA LYS A 3 5.872 -5.009 -2.330 1.00 52.12 H new ATOM 0 HB2 LYS A 3 6.136 -2.534 -0.839 1.00 42.20 H new ATOM 0 HB3 LYS A 3 7.311 -3.695 -0.254 1.00 42.20 H new ATOM 0 HG2 LYS A 3 8.185 -4.015 -2.528 1.00 35.12 H new ATOM 0 HG3 LYS A 3 6.951 -2.955 -3.181 1.00 35.12 H new ATOM 0 HD2 LYS A 3 8.611 -1.391 -2.979 1.00 43.02 H new ATOM 0 HD3 LYS A 3 7.979 -1.264 -1.350 1.00 43.02 H new ATOM 0 HE2 LYS A 3 9.670 -2.947 -0.584 1.00 2.54 H new ATOM 0 HE3 LYS A 3 10.320 -3.014 -2.210 1.00 2.54 H new ATOM 0 HZ1 LYS A 3 11.597 -1.519 -0.817 1.00 61.54 H new ATOM 0 HZ2 LYS A 3 10.848 -0.648 -2.068 1.00 61.54 H new ATOM 0 HZ3 LYS A 3 10.219 -0.583 -0.492 1.00 61.54 H new ATOM 49 N TYR A 4 5.214 -5.473 0.851 1.00 25.25 N ATOM 50 CA TYR A 4 5.303 -6.436 1.942 1.00 20.54 C ATOM 51 C TYR A 4 4.516 -7.702 1.616 1.00 24.45 C ATOM 52 O TYR A 4 5.047 -8.810 1.685 1.00 63.31 O ATOM 53 CB TYR A 4 4.781 -5.818 3.240 1.00 31.23 C ATOM 54 CG TYR A 4 4.739 -4.307 3.217 1.00 13.10 C ATOM 55 CD1 TYR A 4 5.856 -3.556 3.560 1.00 51.55 C ATOM 56 CD2 TYR A 4 3.581 -3.630 2.851 1.00 23.53 C ATOM 57 CE1 TYR A 4 5.821 -2.175 3.540 1.00 4.33 C ATOM 58 CE2 TYR A 4 3.538 -2.250 2.828 1.00 41.22 C ATOM 59 CZ TYR A 4 4.660 -1.527 3.174 1.00 44.54 C ATOM 60 OH TYR A 4 4.622 -0.151 3.152 1.00 64.12 O ATOM 0 H TYR A 4 4.621 -4.667 1.047 1.00 25.25 H new ATOM 0 HA TYR A 4 6.352 -6.704 2.071 1.00 20.54 H new ATOM 0 HB2 TYR A 4 3.778 -6.198 3.436 1.00 31.23 H new ATOM 0 HB3 TYR A 4 5.412 -6.143 4.067 1.00 31.23 H new ATOM 0 HD1 TYR A 4 6.767 -4.060 3.847 1.00 51.55 H new ATOM 0 HD2 TYR A 4 2.700 -4.193 2.580 1.00 23.53 H new ATOM 0 HE1 TYR A 4 6.698 -1.606 3.810 1.00 4.33 H new ATOM 0 HE2 TYR A 4 2.631 -1.740 2.541 1.00 41.22 H new ATOM 0 HH TYR A 4 3.732 0.147 2.872 1.00 64.12 H new ATOM 70 N GLU A 5 3.247 -7.528 1.261 1.00 3.33 N ATOM 71 CA GLU A 5 2.387 -8.656 0.925 1.00 52.23 C ATOM 72 C GLU A 5 2.930 -9.412 -0.284 1.00 74.52 C ATOM 73 O GLU A 5 2.422 -10.474 -0.643 1.00 73.40 O ATOM 74 CB GLU A 5 0.963 -8.173 0.641 1.00 50.34 C ATOM 75 CG GLU A 5 0.321 -7.447 1.811 1.00 24.24 C ATOM 76 CD GLU A 5 -1.058 -7.982 2.144 1.00 23.54 C ATOM 77 OE1 GLU A 5 -1.205 -9.217 2.256 1.00 65.42 O ATOM 78 OE2 GLU A 5 -1.990 -7.165 2.294 1.00 74.31 O ATOM 0 H GLU A 5 2.792 -6.617 1.199 1.00 3.33 H new ATOM 0 HA GLU A 5 2.370 -9.334 1.778 1.00 52.23 H new ATOM 0 HB2 GLU A 5 0.979 -7.509 -0.223 1.00 50.34 H new ATOM 0 HB3 GLU A 5 0.345 -9.030 0.373 1.00 50.34 H new ATOM 0 HG2 GLU A 5 0.963 -7.538 2.687 1.00 24.24 H new ATOM 0 HG3 GLU A 5 0.248 -6.385 1.579 1.00 24.24 H new ATOM 85 N GLN A 6 3.964 -8.857 -0.907 1.00 52.22 N ATOM 86 CA GLN A 6 4.575 -9.478 -2.076 1.00 74.33 C ATOM 87 C GLN A 6 5.759 -10.350 -1.673 1.00 22.11 C ATOM 88 O GLN A 6 5.999 -11.402 -2.266 1.00 32.21 O ATOM 89 CB GLN A 6 5.029 -8.408 -3.070 1.00 51.02 C ATOM 90 CG GLN A 6 4.778 -8.781 -4.522 1.00 42.35 C ATOM 91 CD GLN A 6 5.637 -9.942 -4.984 1.00 11.24 C ATOM 92 OE1 GLN A 6 6.778 -10.096 -4.548 1.00 23.30 O ATOM 93 NE2 GLN A 6 5.091 -10.767 -5.870 1.00 4.51 N ATOM 0 H GLN A 6 4.396 -7.978 -0.622 1.00 52.22 H new ATOM 0 HA GLN A 6 3.826 -10.111 -2.552 1.00 74.33 H new ATOM 0 HB2 GLN A 6 4.511 -7.475 -2.848 1.00 51.02 H new ATOM 0 HB3 GLN A 6 6.094 -8.222 -2.930 1.00 51.02 H new ATOM 0 HG2 GLN A 6 3.727 -9.038 -4.650 1.00 42.35 H new ATOM 0 HG3 GLN A 6 4.974 -7.915 -5.155 1.00 42.35 H new ATOM 0 HE21 GLN A 6 4.142 -10.601 -6.204 1.00 4.51 H new ATOM 0 HE22 GLN A 6 5.621 -11.567 -6.216 1.00 4.51 H new ATOM 102 N TYR A 7 6.497 -9.906 -0.662 1.00 11.34 N ATOM 103 CA TYR A 7 7.659 -10.644 -0.181 1.00 34.12 C ATOM 104 C TYR A 7 7.317 -11.439 1.076 1.00 71.34 C ATOM 105 O TYR A 7 8.003 -12.402 1.420 1.00 42.00 O ATOM 106 CB TYR A 7 8.815 -9.685 0.108 1.00 71.32 C ATOM 107 CG TYR A 7 8.825 -9.158 1.525 1.00 23.40 C ATOM 108 CD1 TYR A 7 9.203 -9.972 2.586 1.00 3.34 C ATOM 109 CD2 TYR A 7 8.456 -7.848 1.803 1.00 64.11 C ATOM 110 CE1 TYR A 7 9.214 -9.495 3.883 1.00 13.01 C ATOM 111 CE2 TYR A 7 8.465 -7.363 3.096 1.00 3.51 C ATOM 112 CZ TYR A 7 8.844 -8.190 4.133 1.00 44.33 C ATOM 113 OH TYR A 7 8.853 -7.710 5.422 1.00 22.25 O ATOM 0 H TYR A 7 6.311 -9.038 -0.159 1.00 11.34 H new ATOM 0 HA TYR A 7 7.962 -11.343 -0.961 1.00 34.12 H new ATOM 0 HB2 TYR A 7 9.758 -10.196 -0.087 1.00 71.32 H new ATOM 0 HB3 TYR A 7 8.760 -8.844 -0.583 1.00 71.32 H new ATOM 0 HD1 TYR A 7 9.493 -10.994 2.394 1.00 3.34 H new ATOM 0 HD2 TYR A 7 8.157 -7.198 0.994 1.00 64.11 H new ATOM 0 HE1 TYR A 7 9.511 -10.141 4.696 1.00 13.01 H new ATOM 0 HE2 TYR A 7 8.177 -6.341 3.294 1.00 3.51 H new ATOM 0 HH TYR A 7 8.567 -6.773 5.424 1.00 22.25 H new ATOM 123 N ILE A 8 6.251 -11.030 1.755 1.00 3.34 N ATOM 124 CA ILE A 8 5.817 -11.704 2.972 1.00 35.03 C ATOM 125 C ILE A 8 4.874 -12.860 2.654 1.00 43.23 C ATOM 126 O ILE A 8 4.618 -13.718 3.499 1.00 63.15 O ATOM 127 CB ILE A 8 5.110 -10.730 3.934 1.00 73.33 C ATOM 128 CG1 ILE A 8 5.198 -11.245 5.372 1.00 70.02 C ATOM 129 CG2 ILE A 8 3.658 -10.540 3.522 1.00 54.14 C ATOM 130 CD1 ILE A 8 6.360 -10.668 6.150 1.00 70.22 C ATOM 0 H ILE A 8 5.672 -10.235 1.483 1.00 3.34 H new ATOM 0 HA ILE A 8 6.714 -12.092 3.455 1.00 35.03 H new ATOM 0 HB ILE A 8 5.612 -9.764 3.883 1.00 73.33 H new ATOM 0 HG12 ILE A 8 4.270 -11.008 5.892 1.00 70.02 H new ATOM 0 HG13 ILE A 8 5.286 -12.331 5.356 1.00 70.02 H new ATOM 0 HG21 ILE A 8 3.172 -9.849 4.211 1.00 54.14 H new ATOM 0 HG22 ILE A 8 3.617 -10.134 2.511 1.00 54.14 H new ATOM 0 HG23 ILE A 8 3.144 -11.501 3.548 1.00 54.14 H new ATOM 0 HD11 ILE A 8 6.360 -11.077 7.160 1.00 70.22 H new ATOM 0 HD12 ILE A 8 7.295 -10.927 5.653 1.00 70.22 H new ATOM 0 HD13 ILE A 8 6.263 -9.583 6.198 1.00 70.22 H new ATOM 142 N LYS A 9 4.361 -12.877 1.428 1.00 25.21 N ATOM 143 CA LYS A 9 3.449 -13.929 0.995 1.00 65.05 C ATOM 144 C LYS A 9 4.212 -15.207 0.661 1.00 23.10 C ATOM 145 O LYS A 9 3.611 -16.249 0.400 1.00 63.23 O ATOM 146 CB LYS A 9 2.649 -13.467 -0.225 1.00 73.41 C ATOM 147 CG LYS A 9 3.516 -13.048 -1.399 1.00 43.40 C ATOM 148 CD LYS A 9 2.676 -12.685 -2.612 1.00 10.11 C ATOM 149 CE LYS A 9 2.267 -13.922 -3.397 1.00 32.04 C ATOM 150 NZ LYS A 9 0.801 -13.955 -3.655 1.00 53.15 N ATOM 0 H LYS A 9 4.562 -12.174 0.717 1.00 25.21 H new ATOM 0 HA LYS A 9 2.762 -14.140 1.814 1.00 65.05 H new ATOM 0 HB2 LYS A 9 1.988 -14.274 -0.542 1.00 73.41 H new ATOM 0 HB3 LYS A 9 2.014 -12.630 0.064 1.00 73.41 H new ATOM 0 HG2 LYS A 9 4.130 -12.194 -1.112 1.00 43.40 H new ATOM 0 HG3 LYS A 9 4.197 -13.859 -1.657 1.00 43.40 H new ATOM 0 HD2 LYS A 9 1.785 -12.146 -2.291 1.00 10.11 H new ATOM 0 HD3 LYS A 9 3.240 -12.013 -3.258 1.00 10.11 H new ATOM 0 HE2 LYS A 9 2.803 -13.944 -4.346 1.00 32.04 H new ATOM 0 HE3 LYS A 9 2.559 -14.815 -2.845 1.00 32.04 H new ATOM 0 HZ1 LYS A 9 0.562 -14.813 -4.192 1.00 53.15 H new ATOM 0 HZ2 LYS A 9 0.289 -13.960 -2.750 1.00 53.15 H new ATOM 0 HZ3 LYS A 9 0.526 -13.115 -4.204 1.00 53.15 H new ATOM 164 N TRP A 10 5.537 -15.120 0.673 1.00 3.23 N ATOM 165 CA TRP A 10 6.382 -16.271 0.373 1.00 13.34 C ATOM 166 C TRP A 10 6.306 -17.307 1.489 1.00 10.01 C ATOM 167 O TRP A 10 5.944 -18.463 1.271 1.00 33.32 O ATOM 168 CB TRP A 10 7.831 -15.827 0.171 1.00 43.55 C ATOM 169 CG TRP A 10 8.158 -15.497 -1.255 1.00 14.33 C ATOM 170 CD1 TRP A 10 8.349 -14.253 -1.785 1.00 4.12 C ATOM 171 CD2 TRP A 10 8.328 -16.425 -2.332 1.00 1.35 C ATOM 172 NE1 TRP A 10 8.629 -14.352 -3.127 1.00 11.35 N ATOM 173 CE2 TRP A 10 8.623 -15.673 -3.486 1.00 74.42 C ATOM 174 CE3 TRP A 10 8.263 -17.817 -2.433 1.00 12.14 C ATOM 175 CZ2 TRP A 10 8.849 -16.269 -4.724 1.00 24.41 C ATOM 176 CZ3 TRP A 10 8.488 -18.407 -3.662 1.00 12.23 C ATOM 177 CH2 TRP A 10 8.779 -17.634 -4.794 1.00 20.22 C ATOM 0 H TRP A 10 6.050 -14.265 0.887 1.00 3.23 H new ATOM 0 HA TRP A 10 6.018 -16.728 -0.547 1.00 13.34 H new ATOM 0 HB2 TRP A 10 8.026 -14.953 0.793 1.00 43.55 H new ATOM 0 HB3 TRP A 10 8.497 -16.618 0.515 1.00 43.55 H new ATOM 0 HD1 TRP A 10 8.289 -13.328 -1.231 1.00 4.12 H new ATOM 0 HE1 TRP A 10 8.812 -13.568 -3.754 1.00 11.35 H new ATOM 0 HE3 TRP A 10 8.041 -18.421 -1.566 1.00 12.14 H new ATOM 0 HZ2 TRP A 10 9.072 -15.675 -5.598 1.00 24.41 H new ATOM 0 HZ3 TRP A 10 8.439 -19.482 -3.752 1.00 12.23 H new ATOM 0 HH2 TRP A 10 8.951 -18.125 -5.740 1.00 20.22 H new ATOM 188 N PRO A 11 6.655 -16.886 2.714 1.00 62.11 N ATOM 189 CA PRO A 11 6.634 -17.763 3.888 1.00 32.33 C ATOM 190 C PRO A 11 5.216 -18.131 4.312 1.00 53.52 C ATOM 191 O PRO A 11 4.940 -19.279 4.659 1.00 14.32 O ATOM 192 CB PRO A 11 7.315 -16.923 4.971 1.00 14.43 C ATOM 193 CG PRO A 11 7.093 -15.511 4.550 1.00 14.14 C ATOM 194 CD PRO A 11 7.097 -15.521 3.047 1.00 61.53 C ATOM 0 HA PRO A 11 7.128 -18.715 3.694 1.00 32.33 H new ATOM 0 HB2 PRO A 11 6.882 -17.116 5.953 1.00 14.43 H new ATOM 0 HB3 PRO A 11 8.378 -17.153 5.040 1.00 14.43 H new ATOM 0 HG2 PRO A 11 6.146 -15.133 4.935 1.00 14.14 H new ATOM 0 HG3 PRO A 11 7.877 -14.860 4.938 1.00 14.14 H new ATOM 0 HD2 PRO A 11 6.422 -14.769 2.638 1.00 61.53 H new ATOM 0 HD3 PRO A 11 8.089 -15.311 2.646 1.00 61.53 H new ATOM 202 N TRP A 12 4.321 -17.149 4.280 1.00 23.42 N ATOM 203 CA TRP A 12 2.931 -17.371 4.661 1.00 52.52 C ATOM 204 C TRP A 12 2.353 -18.579 3.933 1.00 72.11 C ATOM 205 O TRP A 12 1.505 -19.292 4.470 1.00 21.33 O ATOM 206 CB TRP A 12 2.093 -16.127 4.356 1.00 63.50 C ATOM 207 CG TRP A 12 2.501 -14.926 5.154 1.00 31.22 C ATOM 208 CD1 TRP A 12 2.085 -13.639 4.968 1.00 42.32 C ATOM 209 CD2 TRP A 12 3.406 -14.901 6.263 1.00 31.13 C ATOM 210 NE1 TRP A 12 2.677 -12.815 5.894 1.00 4.33 N ATOM 211 CE2 TRP A 12 3.491 -13.565 6.701 1.00 4.01 C ATOM 212 CE3 TRP A 12 4.151 -15.877 6.930 1.00 33.35 C ATOM 213 CZ2 TRP A 12 4.293 -13.183 7.774 1.00 74.31 C ATOM 214 CZ3 TRP A 12 4.946 -15.497 7.995 1.00 53.22 C ATOM 215 CH2 TRP A 12 5.011 -14.160 8.409 1.00 41.33 C ATOM 0 H TRP A 12 4.533 -16.193 3.995 1.00 23.42 H new ATOM 0 HA TRP A 12 2.901 -17.568 5.733 1.00 52.52 H new ATOM 0 HB2 TRP A 12 2.175 -15.894 3.294 1.00 63.50 H new ATOM 0 HB3 TRP A 12 1.044 -16.347 4.554 1.00 63.50 H new ATOM 0 HD1 TRP A 12 1.392 -13.316 4.205 1.00 42.32 H new ATOM 0 HE1 TRP A 12 2.534 -11.808 5.969 1.00 4.33 H new ATOM 0 HE3 TRP A 12 4.106 -16.910 6.619 1.00 33.35 H new ATOM 0 HZ2 TRP A 12 4.346 -12.153 8.093 1.00 74.31 H new ATOM 0 HZ3 TRP A 12 5.527 -16.243 8.517 1.00 53.22 H new ATOM 0 HH2 TRP A 12 5.640 -13.895 9.246 1.00 41.33 H new ATOM 226 N TYR A 13 2.816 -18.804 2.708 1.00 20.04 N ATOM 227 CA TYR A 13 2.343 -19.926 1.906 1.00 12.23 C ATOM 228 C TYR A 13 2.238 -21.193 2.750 1.00 41.23 C ATOM 229 O TYR A 13 1.171 -21.799 2.852 1.00 42.52 O ATOM 230 CB TYR A 13 3.281 -20.164 0.722 1.00 74.44 C ATOM 231 CG TYR A 13 2.752 -19.624 -0.588 1.00 11.44 C ATOM 232 CD1 TYR A 13 2.107 -18.394 -0.644 1.00 3.10 C ATOM 233 CD2 TYR A 13 2.896 -20.342 -1.768 1.00 20.21 C ATOM 234 CE1 TYR A 13 1.622 -17.896 -1.838 1.00 0.13 C ATOM 235 CE2 TYR A 13 2.415 -19.851 -2.966 1.00 63.43 C ATOM 236 CZ TYR A 13 1.779 -18.628 -2.996 1.00 71.01 C ATOM 237 OH TYR A 13 1.297 -18.136 -4.188 1.00 23.33 O ATOM 0 H TYR A 13 3.518 -18.224 2.249 1.00 20.04 H new ATOM 0 HA TYR A 13 1.350 -19.679 1.530 1.00 12.23 H new ATOM 0 HB2 TYR A 13 4.245 -19.700 0.934 1.00 74.44 H new ATOM 0 HB3 TYR A 13 3.458 -21.235 0.619 1.00 74.44 H new ATOM 0 HD1 TYR A 13 1.983 -17.818 0.261 1.00 3.10 H new ATOM 0 HD2 TYR A 13 3.393 -21.301 -1.749 1.00 20.21 H new ATOM 0 HE1 TYR A 13 1.123 -16.939 -1.864 1.00 0.13 H new ATOM 0 HE2 TYR A 13 2.536 -20.422 -3.875 1.00 63.43 H new ATOM 0 HH TYR A 13 1.490 -18.773 -4.907 1.00 23.33 H new ATOM 247 N VAL A 14 3.355 -21.588 3.354 1.00 55.24 N ATOM 248 CA VAL A 14 3.390 -22.781 4.190 1.00 20.42 C ATOM 249 C VAL A 14 2.142 -22.880 5.060 1.00 2.24 C ATOM 250 O VAL A 14 1.649 -23.974 5.334 1.00 11.11 O ATOM 251 CB VAL A 14 4.636 -22.795 5.095 1.00 22.53 C ATOM 252 CG1 VAL A 14 5.903 -22.675 4.262 1.00 20.40 C ATOM 253 CG2 VAL A 14 4.558 -21.679 6.126 1.00 63.22 C ATOM 0 H VAL A 14 4.247 -21.099 3.279 1.00 55.24 H new ATOM 0 HA VAL A 14 3.429 -23.638 3.517 1.00 20.42 H new ATOM 0 HB VAL A 14 4.668 -23.747 5.625 1.00 22.53 H new ATOM 0 HG11 VAL A 14 6.773 -22.687 4.919 1.00 20.40 H new ATOM 0 HG12 VAL A 14 5.962 -23.512 3.567 1.00 20.40 H new ATOM 0 HG13 VAL A 14 5.883 -21.740 3.703 1.00 20.40 H new ATOM 0 HG21 VAL A 14 5.446 -21.704 6.757 1.00 63.22 H new ATOM 0 HG22 VAL A 14 4.501 -20.717 5.617 1.00 63.22 H new ATOM 0 HG23 VAL A 14 3.670 -21.816 6.744 1.00 63.22 H new ATOM 263 N TRP A 15 1.637 -21.730 5.492 1.00 75.03 N ATOM 264 CA TRP A 15 0.445 -21.687 6.331 1.00 13.53 C ATOM 265 C TRP A 15 -0.819 -21.619 5.480 1.00 4.22 C ATOM 266 O TRP A 15 -1.722 -22.443 5.626 1.00 33.00 O ATOM 267 CB TRP A 15 0.504 -20.484 7.275 1.00 60.03 C ATOM 268 CG TRP A 15 -0.794 -20.212 7.972 1.00 13.42 C ATOM 269 CD1 TRP A 15 -1.628 -21.132 8.542 1.00 45.24 C ATOM 270 CD2 TRP A 15 -1.408 -18.934 8.172 1.00 52.31 C ATOM 271 NE1 TRP A 15 -2.723 -20.503 9.083 1.00 5.33 N ATOM 272 CE2 TRP A 15 -2.611 -19.154 8.871 1.00 73.14 C ATOM 273 CE3 TRP A 15 -1.058 -17.625 7.831 1.00 42.35 C ATOM 274 CZ2 TRP A 15 -3.464 -18.114 9.231 1.00 5.13 C ATOM 275 CZ3 TRP A 15 -1.905 -16.593 8.189 1.00 22.40 C ATOM 276 CH2 TRP A 15 -3.096 -16.842 8.884 1.00 23.32 C ATOM 0 H TRP A 15 2.034 -20.816 5.275 1.00 75.03 H new ATOM 0 HA TRP A 15 0.414 -22.603 6.921 1.00 13.53 H new ATOM 0 HB2 TRP A 15 1.280 -20.654 8.021 1.00 60.03 H new ATOM 0 HB3 TRP A 15 0.796 -19.600 6.708 1.00 60.03 H new ATOM 0 HD1 TRP A 15 -1.452 -22.197 8.564 1.00 45.24 H new ATOM 0 HE1 TRP A 15 -3.494 -20.965 9.564 1.00 5.33 H new ATOM 0 HE3 TRP A 15 -0.141 -17.423 7.297 1.00 42.35 H new ATOM 0 HZ2 TRP A 15 -4.383 -18.304 9.765 1.00 5.13 H new ATOM 0 HZ3 TRP A 15 -1.644 -15.578 7.929 1.00 22.40 H new ATOM 0 HH2 TRP A 15 -3.736 -16.014 9.151 1.00 23.32 H new ATOM 287 N LEU A 16 -0.876 -20.633 4.592 1.00 62.04 N ATOM 288 CA LEU A 16 -2.030 -20.458 3.716 1.00 25.31 C ATOM 289 C LEU A 16 -1.595 -20.350 2.258 1.00 71.21 C ATOM 290 O LEU A 16 -0.852 -19.443 1.887 1.00 64.14 O ATOM 291 CB LEU A 16 -2.816 -19.210 4.120 1.00 73.04 C ATOM 292 CG LEU A 16 -3.764 -18.643 3.062 1.00 43.31 C ATOM 293 CD1 LEU A 16 -4.749 -19.706 2.603 1.00 54.12 C ATOM 294 CD2 LEU A 16 -4.502 -17.427 3.604 1.00 65.13 C ATOM 0 H LEU A 16 -0.137 -19.942 4.459 1.00 62.04 H new ATOM 0 HA LEU A 16 -2.671 -21.333 3.820 1.00 25.31 H new ATOM 0 HB2 LEU A 16 -3.397 -19.444 5.012 1.00 73.04 H new ATOM 0 HB3 LEU A 16 -2.106 -18.431 4.397 1.00 73.04 H new ATOM 0 HG LEU A 16 -3.172 -18.330 2.202 1.00 43.31 H new ATOM 0 HD11 LEU A 16 -5.415 -19.284 1.850 1.00 54.12 H new ATOM 0 HD12 LEU A 16 -4.203 -20.547 2.174 1.00 54.12 H new ATOM 0 HD13 LEU A 16 -5.336 -20.050 3.455 1.00 54.12 H new ATOM 0 HD21 LEU A 16 -5.172 -17.037 2.838 1.00 65.13 H new ATOM 0 HD22 LEU A 16 -5.082 -17.714 4.481 1.00 65.13 H new ATOM 0 HD23 LEU A 16 -3.781 -16.658 3.882 1.00 65.13 H new ATOM 306 N GLY A 17 -2.067 -21.282 1.434 1.00 3.35 N ATOM 307 CA GLY A 17 -1.718 -21.272 0.026 1.00 50.12 C ATOM 308 C GLY A 17 -0.630 -22.273 -0.309 1.00 41.41 C ATOM 309 O GLY A 17 -0.307 -22.482 -1.479 1.00 14.12 O ATOM 0 H GLY A 17 -2.684 -22.043 1.717 1.00 3.35 H new ATOM 0 HA2 GLY A 17 -2.606 -21.493 -0.567 1.00 50.12 H new ATOM 0 HA3 GLY A 17 -1.387 -20.272 -0.256 1.00 50.12 H new ATOM 313 N PHE A 18 -0.061 -22.892 0.720 1.00 43.13 N ATOM 314 CA PHE A 18 1.000 -23.874 0.529 1.00 31.40 C ATOM 315 C PHE A 18 0.605 -24.903 -0.527 1.00 30.15 C ATOM 316 O PHE A 18 1.081 -24.857 -1.660 1.00 71.22 O ATOM 317 CB PHE A 18 1.316 -24.578 1.850 1.00 33.34 C ATOM 318 CG PHE A 18 0.103 -25.143 2.533 1.00 21.05 C ATOM 319 CD1 PHE A 18 -0.637 -24.369 3.412 1.00 11.41 C ATOM 320 CD2 PHE A 18 -0.296 -26.449 2.297 1.00 12.33 C ATOM 321 CE1 PHE A 18 -1.754 -24.885 4.042 1.00 23.12 C ATOM 322 CE2 PHE A 18 -1.412 -26.970 2.924 1.00 30.40 C ATOM 323 CZ PHE A 18 -2.141 -26.188 3.798 1.00 20.24 C ATOM 0 H PHE A 18 -0.317 -22.731 1.694 1.00 43.13 H new ATOM 0 HA PHE A 18 1.890 -23.348 0.184 1.00 31.40 H new ATOM 0 HB2 PHE A 18 2.026 -25.384 1.662 1.00 33.34 H new ATOM 0 HB3 PHE A 18 1.805 -23.872 2.521 1.00 33.34 H new ATOM 0 HD1 PHE A 18 -0.337 -23.350 3.607 1.00 11.41 H new ATOM 0 HD2 PHE A 18 0.271 -27.066 1.616 1.00 12.33 H new ATOM 0 HE1 PHE A 18 -2.323 -24.270 4.724 1.00 23.12 H new ATOM 0 HE2 PHE A 18 -1.714 -27.989 2.730 1.00 30.40 H new ATOM 0 HZ PHE A 18 -3.012 -26.595 4.290 1.00 20.24 H new TER 333 PHE A 18