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 Set 1.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 168:sc= -0.0262 (180deg=-0.234) 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 X(o=0,f=-0.43) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.546 -0.373 0.352 1.00 35.14 N ATOM 2 CA LEU A 1 1.836 -0.127 -0.898 1.00 43.54 C ATOM 3 C LEU A 1 1.812 -1.380 -1.767 1.00 30.21 C ATOM 4 O LEU A 1 1.712 -1.298 -2.990 1.00 73.43 O ATOM 5 CB LEU A 1 2.494 1.024 -1.662 1.00 51.22 C ATOM 6 CG LEU A 1 1.545 2.074 -2.241 1.00 41.23 C ATOM 7 CD1 LEU A 1 0.488 1.415 -3.113 1.00 52.24 C ATOM 8 CD2 LEU A 1 0.893 2.878 -1.125 1.00 65.42 C ATOM 0 H1 LEU A 1 2.727 0.532 0.832 1.00 35.14 H new ATOM 0 H2 LEU A 1 1.967 -0.981 0.966 1.00 35.14 H new ATOM 0 H3 LEU A 1 3.450 -0.845 0.150 1.00 35.14 H new ATOM 0 HA LEU A 1 0.808 0.145 -0.656 1.00 43.54 H new ATOM 0 HB2 LEU A 1 3.193 1.525 -0.993 1.00 51.22 H new ATOM 0 HB3 LEU A 1 3.080 0.603 -2.479 1.00 51.22 H new ATOM 0 HG LEU A 1 2.125 2.757 -2.862 1.00 41.23 H new ATOM 0 HD11 LEU A 1 -0.178 2.178 -3.516 1.00 52.24 H new ATOM 0 HD12 LEU A 1 0.972 0.885 -3.934 1.00 52.24 H new ATOM 0 HD13 LEU A 1 -0.088 0.709 -2.515 1.00 52.24 H new ATOM 0 HD21 LEU A 1 0.221 3.620 -1.556 1.00 65.42 H new ATOM 0 HD22 LEU A 1 0.327 2.209 -0.477 1.00 65.42 H new ATOM 0 HD23 LEU A 1 1.664 3.382 -0.541 1.00 65.42 H new ATOM 20 N GLY A 2 1.902 -2.541 -1.125 1.00 4.04 N ATOM 21 CA GLY A 2 1.887 -3.796 -1.854 1.00 11.51 C ATOM 22 C GLY A 2 3.268 -4.407 -1.985 1.00 34.10 C ATOM 23 O GLY A 2 3.496 -5.268 -2.835 1.00 32.11 O ATOM 0 H GLY A 2 1.985 -2.635 -0.113 1.00 4.04 H new ATOM 0 HA2 GLY A 2 1.228 -4.500 -1.346 1.00 11.51 H new ATOM 0 HA3 GLY A 2 1.471 -3.630 -2.848 1.00 11.51 H new ATOM 27 N LYS A 3 4.193 -3.961 -1.142 1.00 40.14 N ATOM 28 CA LYS A 3 5.560 -4.469 -1.167 1.00 15.21 C ATOM 29 C LYS A 3 5.750 -5.568 -0.126 1.00 43.34 C ATOM 30 O LYS A 3 6.467 -6.541 -0.362 1.00 1.25 O ATOM 31 CB LYS A 3 6.552 -3.332 -0.912 1.00 65.50 C ATOM 32 CG LYS A 3 7.435 -3.016 -2.107 1.00 60.51 C ATOM 33 CD LYS A 3 8.743 -2.372 -1.680 1.00 13.55 C ATOM 34 CE LYS A 3 9.772 -2.404 -2.799 1.00 3.13 C ATOM 35 NZ LYS A 3 10.986 -3.177 -2.414 1.00 12.52 N ATOM 0 H LYS A 3 4.021 -3.249 -0.433 1.00 40.14 H new ATOM 0 HA LYS A 3 5.747 -4.892 -2.154 1.00 15.21 H new ATOM 0 HB2 LYS A 3 6.000 -2.435 -0.632 1.00 65.50 H new ATOM 0 HB3 LYS A 3 7.184 -3.596 -0.064 1.00 65.50 H new ATOM 0 HG2 LYS A 3 7.643 -3.933 -2.659 1.00 60.51 H new ATOM 0 HG3 LYS A 3 6.904 -2.348 -2.786 1.00 60.51 H new ATOM 0 HD2 LYS A 3 8.561 -1.340 -1.381 1.00 13.55 H new ATOM 0 HD3 LYS A 3 9.137 -2.892 -0.807 1.00 13.55 H new ATOM 0 HE2 LYS A 3 9.326 -2.847 -3.690 1.00 3.13 H new ATOM 0 HE3 LYS A 3 10.058 -1.385 -3.059 1.00 3.13 H new ATOM 0 HZ1 LYS A 3 11.663 -3.175 -3.203 1.00 12.52 H new ATOM 0 HZ2 LYS A 3 11.426 -2.740 -1.579 1.00 12.52 H new ATOM 0 HZ3 LYS A 3 10.717 -4.157 -2.190 1.00 12.52 H new ATOM 49 N TYR A 4 5.104 -5.407 1.023 1.00 51.53 N ATOM 50 CA TYR A 4 5.203 -6.385 2.099 1.00 4.24 C ATOM 51 C TYR A 4 4.424 -7.651 1.759 1.00 60.25 C ATOM 52 O TYR A 4 4.962 -8.757 1.811 1.00 1.42 O ATOM 53 CB TYR A 4 4.682 -5.789 3.408 1.00 4.41 C ATOM 54 CG TYR A 4 4.630 -4.278 3.407 1.00 40.53 C ATOM 55 CD1 TYR A 4 5.743 -3.524 3.759 1.00 61.10 C ATOM 56 CD2 TYR A 4 3.468 -3.603 3.054 1.00 34.22 C ATOM 57 CE1 TYR A 4 5.700 -2.143 3.760 1.00 71.32 C ATOM 58 CE2 TYR A 4 3.416 -2.223 3.051 1.00 53.22 C ATOM 59 CZ TYR A 4 4.534 -1.497 3.405 1.00 62.35 C ATOM 60 OH TYR A 4 4.486 -0.122 3.404 1.00 60.13 O ATOM 0 H TYR A 4 4.506 -4.608 1.233 1.00 51.53 H new ATOM 0 HA TYR A 4 6.254 -6.648 2.220 1.00 4.24 H new ATOM 0 HB2 TYR A 4 3.683 -6.178 3.602 1.00 4.41 H new ATOM 0 HB3 TYR A 4 5.319 -6.122 4.228 1.00 4.41 H new ATOM 0 HD1 TYR A 4 6.658 -4.026 4.037 1.00 61.10 H new ATOM 0 HD2 TYR A 4 2.590 -4.168 2.777 1.00 34.22 H new ATOM 0 HE1 TYR A 4 6.574 -1.573 4.037 1.00 71.32 H new ATOM 0 HE2 TYR A 4 2.505 -1.715 2.773 1.00 53.22 H new ATOM 0 HH TYR A 4 3.593 0.174 3.129 1.00 60.13 H new ATOM 70 N GLU A 5 3.153 -7.480 1.408 1.00 1.13 N ATOM 71 CA GLU A 5 2.299 -8.609 1.059 1.00 51.12 C ATOM 72 C GLU A 5 2.843 -9.345 -0.162 1.00 21.41 C ATOM 73 O GLU A 5 2.341 -10.406 -0.534 1.00 2.33 O ATOM 74 CB GLU A 5 0.871 -8.131 0.785 1.00 22.33 C ATOM 75 CG GLU A 5 0.256 -7.358 1.940 1.00 23.40 C ATOM 76 CD GLU A 5 -0.829 -8.141 2.654 1.00 64.30 C ATOM 77 OE1 GLU A 5 -1.662 -8.764 1.963 1.00 15.41 O ATOM 78 OE2 GLU A 5 -0.844 -8.132 3.902 1.00 10.44 O ATOM 0 H GLU A 5 2.693 -6.571 1.358 1.00 1.13 H new ATOM 0 HA GLU A 5 2.288 -9.299 1.903 1.00 51.12 H new ATOM 0 HB2 GLU A 5 0.872 -7.500 -0.104 1.00 22.33 H new ATOM 0 HB3 GLU A 5 0.244 -8.994 0.562 1.00 22.33 H new ATOM 0 HG2 GLU A 5 1.037 -7.094 2.653 1.00 23.40 H new ATOM 0 HG3 GLU A 5 -0.162 -6.424 1.565 1.00 23.40 H new ATOM 85 N GLN A 6 3.872 -8.774 -0.780 1.00 73.43 N ATOM 86 CA GLN A 6 4.483 -9.376 -1.960 1.00 1.25 C ATOM 87 C GLN A 6 5.675 -10.244 -1.572 1.00 21.54 C ATOM 88 O GLN A 6 5.920 -11.287 -2.179 1.00 42.13 O ATOM 89 CB GLN A 6 4.927 -8.289 -2.940 1.00 73.04 C ATOM 90 CG GLN A 6 4.283 -8.408 -4.312 1.00 72.13 C ATOM 91 CD GLN A 6 4.786 -9.608 -5.091 1.00 40.50 C ATOM 92 OE1 GLN A 6 4.132 -10.650 -5.140 1.00 12.43 O ATOM 93 NE2 GLN A 6 5.954 -9.467 -5.706 1.00 44.40 N ATOM 0 H GLN A 6 4.300 -7.897 -0.484 1.00 73.43 H new ATOM 0 HA GLN A 6 3.738 -10.008 -2.442 1.00 1.25 H new ATOM 0 HB2 GLN A 6 4.688 -7.312 -2.519 1.00 73.04 H new ATOM 0 HB3 GLN A 6 6.010 -8.332 -3.051 1.00 73.04 H new ATOM 0 HG2 GLN A 6 3.202 -8.482 -4.196 1.00 72.13 H new ATOM 0 HG3 GLN A 6 4.481 -7.500 -4.882 1.00 72.13 H new ATOM 0 HE21 GLN A 6 6.463 -8.585 -5.639 1.00 44.40 H new ATOM 0 HE22 GLN A 6 6.343 -10.240 -6.246 1.00 44.40 H new ATOM 102 N TYR A 7 6.413 -9.808 -0.557 1.00 20.42 N ATOM 103 CA TYR A 7 7.581 -10.545 -0.090 1.00 5.14 C ATOM 104 C TYR A 7 7.249 -11.360 1.157 1.00 43.23 C ATOM 105 O TYR A 7 7.944 -12.322 1.486 1.00 10.42 O ATOM 106 CB TYR A 7 8.732 -9.582 0.209 1.00 53.22 C ATOM 107 CG TYR A 7 8.743 -9.075 1.633 1.00 20.03 C ATOM 108 CD1 TYR A 7 9.131 -9.900 2.682 1.00 12.40 C ATOM 109 CD2 TYR A 7 8.367 -7.771 1.930 1.00 12.32 C ATOM 110 CE1 TYR A 7 9.142 -9.441 3.985 1.00 52.10 C ATOM 111 CE2 TYR A 7 8.376 -7.303 3.230 1.00 2.10 C ATOM 112 CZ TYR A 7 8.764 -8.142 4.254 1.00 50.11 C ATOM 113 OH TYR A 7 8.775 -7.681 5.550 1.00 10.43 O ATOM 0 H TYR A 7 6.223 -8.948 -0.042 1.00 20.42 H new ATOM 0 HA TYR A 7 7.885 -11.231 -0.880 1.00 5.14 H new ATOM 0 HB2 TYR A 7 9.677 -10.084 0.004 1.00 53.22 H new ATOM 0 HB3 TYR A 7 8.669 -8.732 -0.470 1.00 53.22 H new ATOM 0 HD1 TYR A 7 9.429 -10.917 2.475 1.00 12.40 H new ATOM 0 HD2 TYR A 7 8.062 -7.112 1.131 1.00 12.32 H new ATOM 0 HE1 TYR A 7 9.445 -10.096 4.789 1.00 52.10 H new ATOM 0 HE2 TYR A 7 8.081 -6.286 3.443 1.00 2.10 H new ATOM 0 HH TYR A 7 8.483 -6.746 5.567 1.00 10.43 H new ATOM 123 N ILE A 8 6.182 -10.968 1.845 1.00 43.23 N ATOM 124 CA ILE A 8 5.756 -11.662 3.053 1.00 10.04 C ATOM 125 C ILE A 8 4.822 -12.821 2.721 1.00 12.45 C ATOM 126 O ILE A 8 4.577 -13.694 3.554 1.00 12.33 O ATOM 127 CB ILE A 8 5.044 -10.707 4.030 1.00 43.12 C ATOM 128 CG1 ILE A 8 5.142 -11.240 5.461 1.00 53.23 C ATOM 129 CG2 ILE A 8 3.589 -10.523 3.625 1.00 23.40 C ATOM 130 CD1 ILE A 8 6.300 -10.661 6.243 1.00 33.44 C ATOM 0 H ILE A 8 5.597 -10.174 1.586 1.00 43.23 H new ATOM 0 HA ILE A 8 6.657 -12.049 3.528 1.00 10.04 H new ATOM 0 HB ILE A 8 5.537 -9.736 3.990 1.00 43.12 H new ATOM 0 HG12 ILE A 8 4.213 -11.020 5.987 1.00 53.23 H new ATOM 0 HG13 ILE A 8 5.241 -12.325 5.430 1.00 53.23 H new ATOM 0 HG21 ILE A 8 3.099 -9.846 4.325 1.00 23.40 H new ATOM 0 HG22 ILE A 8 3.541 -10.103 2.620 1.00 23.40 H new ATOM 0 HG23 ILE A 8 3.082 -11.488 3.639 1.00 23.40 H new ATOM 0 HD11 ILE A 8 6.308 -11.083 7.248 1.00 33.44 H new ATOM 0 HD12 ILE A 8 7.236 -10.904 5.740 1.00 33.44 H new ATOM 0 HD13 ILE A 8 6.192 -9.578 6.305 1.00 33.44 H new ATOM 142 N LYS A 9 4.303 -12.824 1.498 1.00 4.41 N ATOM 143 CA LYS A 9 3.398 -13.876 1.053 1.00 61.23 C ATOM 144 C LYS A 9 4.170 -15.143 0.697 1.00 52.14 C ATOM 145 O LYS A 9 3.576 -16.186 0.422 1.00 2.24 O ATOM 146 CB LYS A 9 2.588 -13.403 -0.156 1.00 41.14 C ATOM 147 CG LYS A 9 3.447 -12.963 -1.329 1.00 70.25 C ATOM 148 CD LYS A 9 2.622 -12.802 -2.595 1.00 71.22 C ATOM 149 CE LYS A 9 2.434 -14.131 -3.311 1.00 65.02 C ATOM 150 NZ LYS A 9 1.032 -14.318 -3.774 1.00 73.54 N ATOM 0 H LYS A 9 4.494 -12.108 0.797 1.00 4.41 H new ATOM 0 HA LYS A 9 2.716 -14.105 1.872 1.00 61.23 H new ATOM 0 HB2 LYS A 9 1.930 -14.210 -0.480 1.00 41.14 H new ATOM 0 HB3 LYS A 9 1.949 -12.573 0.147 1.00 41.14 H new ATOM 0 HG2 LYS A 9 3.935 -12.018 -1.089 1.00 70.25 H new ATOM 0 HG3 LYS A 9 4.236 -13.696 -1.498 1.00 70.25 H new ATOM 0 HD2 LYS A 9 1.648 -12.381 -2.345 1.00 71.22 H new ATOM 0 HD3 LYS A 9 3.113 -12.094 -3.263 1.00 71.22 H new ATOM 0 HE2 LYS A 9 3.108 -14.182 -4.166 1.00 65.02 H new ATOM 0 HE3 LYS A 9 2.707 -14.946 -2.641 1.00 65.02 H new ATOM 0 HZ1 LYS A 9 0.945 -15.235 -4.257 1.00 73.54 H new ATOM 0 HZ2 LYS A 9 0.390 -14.295 -2.956 1.00 73.54 H new ATOM 0 HZ3 LYS A 9 0.779 -13.554 -4.433 1.00 73.54 H new ATOM 164 N TRP A 10 5.494 -15.045 0.704 1.00 2.22 N ATOM 165 CA TRP A 10 6.347 -16.184 0.383 1.00 34.02 C ATOM 166 C TRP A 10 6.284 -17.238 1.483 1.00 11.23 C ATOM 167 O TRP A 10 5.930 -18.394 1.249 1.00 10.53 O ATOM 168 CB TRP A 10 7.792 -15.725 0.181 1.00 34.02 C ATOM 169 CG TRP A 10 8.109 -15.370 -1.240 1.00 20.50 C ATOM 170 CD1 TRP A 10 8.288 -14.117 -1.752 1.00 12.14 C ATOM 171 CD2 TRP A 10 8.283 -16.280 -2.332 1.00 21.22 C ATOM 172 NE1 TRP A 10 8.563 -14.193 -3.096 1.00 15.42 N ATOM 173 CE2 TRP A 10 8.566 -15.509 -3.476 1.00 3.42 C ATOM 174 CE3 TRP A 10 8.230 -17.671 -2.454 1.00 34.20 C ATOM 175 CZ2 TRP A 10 8.793 -16.083 -4.723 1.00 61.45 C ATOM 176 CZ3 TRP A 10 8.455 -18.240 -3.693 1.00 73.10 C ATOM 177 CH2 TRP A 10 8.734 -17.448 -4.814 1.00 44.42 C ATOM 0 H TRP A 10 6.001 -14.189 0.928 1.00 2.22 H new ATOM 0 HA TRP A 10 5.983 -16.630 -0.543 1.00 34.02 H new ATOM 0 HB2 TRP A 10 7.983 -14.859 0.815 1.00 34.02 H new ATOM 0 HB3 TRP A 10 8.466 -16.516 0.510 1.00 34.02 H new ATOM 0 HD1 TRP A 10 8.223 -13.201 -1.184 1.00 12.14 H new ATOM 0 HE1 TRP A 10 8.737 -13.398 -3.711 1.00 15.42 H new ATOM 0 HE3 TRP A 10 8.017 -18.290 -1.595 1.00 34.20 H new ATOM 0 HZ2 TRP A 10 9.008 -15.474 -5.588 1.00 61.45 H new ATOM 0 HZ3 TRP A 10 8.415 -19.314 -3.799 1.00 73.10 H new ATOM 0 HH2 TRP A 10 8.906 -17.923 -5.769 1.00 44.42 H new ATOM 188 N PRO A 11 6.635 -16.833 2.713 1.00 50.11 N ATOM 189 CA PRO A 11 6.626 -17.728 3.874 1.00 53.02 C ATOM 190 C PRO A 11 5.213 -18.113 4.298 1.00 75.14 C ATOM 191 O PRO A 11 4.947 -19.269 4.629 1.00 2.42 O ATOM 192 CB PRO A 11 7.304 -16.898 4.967 1.00 64.53 C ATOM 193 CG PRO A 11 7.069 -15.482 4.568 1.00 23.34 C ATOM 194 CD PRO A 11 7.067 -15.470 3.065 1.00 44.03 C ATOM 0 HA PRO A 11 7.127 -18.673 3.664 1.00 53.02 H new ATOM 0 HB2 PRO A 11 6.876 -17.109 5.947 1.00 64.53 H new ATOM 0 HB3 PRO A 11 8.369 -17.120 5.029 1.00 64.53 H new ATOM 0 HG2 PRO A 11 6.120 -15.118 4.962 1.00 23.34 H new ATOM 0 HG3 PRO A 11 7.849 -14.831 4.962 1.00 23.34 H new ATOM 0 HD2 PRO A 11 6.384 -14.718 2.670 1.00 44.03 H new ATOM 0 HD3 PRO A 11 8.055 -15.246 2.664 1.00 44.03 H new ATOM 202 N TRP A 12 4.310 -17.139 4.284 1.00 31.10 N ATOM 203 CA TRP A 12 2.923 -17.377 4.667 1.00 72.21 C ATOM 204 C TRP A 12 2.352 -18.580 3.924 1.00 52.33 C ATOM 205 O TRP A 12 1.513 -19.308 4.454 1.00 33.12 O ATOM 206 CB TRP A 12 2.074 -16.137 4.384 1.00 51.21 C ATOM 207 CG TRP A 12 2.475 -14.944 5.197 1.00 5.15 C ATOM 208 CD1 TRP A 12 2.049 -13.657 5.031 1.00 32.23 C ATOM 209 CD2 TRP A 12 3.385 -14.927 6.303 1.00 61.41 C ATOM 210 NE1 TRP A 12 2.638 -12.842 5.967 1.00 5.20 N ATOM 211 CE2 TRP A 12 3.462 -13.597 6.759 1.00 11.05 C ATOM 212 CE3 TRP A 12 4.141 -15.907 6.953 1.00 75.01 C ATOM 213 CZ2 TRP A 12 4.265 -13.224 7.834 1.00 32.32 C ATOM 214 CZ3 TRP A 12 4.937 -15.535 8.019 1.00 21.52 C ATOM 215 CH2 TRP A 12 4.994 -14.204 8.452 1.00 52.11 C ATOM 0 H TRP A 12 4.513 -16.177 4.012 1.00 31.10 H new ATOM 0 HA TRP A 12 2.899 -17.589 5.736 1.00 72.21 H new ATOM 0 HB2 TRP A 12 2.149 -15.888 3.325 1.00 51.21 H new ATOM 0 HB3 TRP A 12 1.028 -16.369 4.584 1.00 51.21 H new ATOM 0 HD1 TRP A 12 1.351 -13.328 4.275 1.00 32.23 H new ATOM 0 HE1 TRP A 12 2.486 -11.837 6.058 1.00 5.20 H new ATOM 0 HE3 TRP A 12 4.103 -16.936 6.628 1.00 75.01 H new ATOM 0 HZ2 TRP A 12 4.311 -12.198 8.168 1.00 32.32 H new ATOM 0 HZ3 TRP A 12 5.526 -16.284 8.528 1.00 21.52 H new ATOM 0 HH2 TRP A 12 5.625 -13.946 9.290 1.00 52.11 H new ATOM 226 N TYR A 13 2.811 -18.782 2.694 1.00 62.31 N ATOM 227 CA TYR A 13 2.344 -19.896 1.877 1.00 32.12 C ATOM 228 C TYR A 13 2.254 -21.176 2.702 1.00 70.40 C ATOM 229 O TYR A 13 1.193 -21.793 2.800 1.00 71.05 O ATOM 230 CB TYR A 13 3.278 -20.109 0.685 1.00 51.22 C ATOM 231 CG TYR A 13 2.739 -19.552 -0.613 1.00 41.25 C ATOM 232 CD1 TYR A 13 2.085 -18.326 -0.648 1.00 33.52 C ATOM 233 CD2 TYR A 13 2.883 -20.251 -1.805 1.00 42.04 C ATOM 234 CE1 TYR A 13 1.590 -17.814 -1.831 1.00 40.25 C ATOM 235 CE2 TYR A 13 2.393 -19.745 -2.994 1.00 21.32 C ATOM 236 CZ TYR A 13 1.747 -18.527 -3.002 1.00 2.32 C ATOM 237 OH TYR A 13 1.256 -18.020 -4.183 1.00 63.34 O ATOM 0 H TYR A 13 3.506 -18.189 2.241 1.00 62.31 H new ATOM 0 HA TYR A 13 1.348 -19.651 1.510 1.00 32.12 H new ATOM 0 HB2 TYR A 13 4.239 -19.642 0.899 1.00 51.22 H new ATOM 0 HB3 TYR A 13 3.462 -21.177 0.564 1.00 51.22 H new ATOM 0 HD1 TYR A 13 1.962 -17.764 0.266 1.00 33.52 H new ATOM 0 HD2 TYR A 13 3.387 -21.206 -1.802 1.00 42.04 H new ATOM 0 HE1 TYR A 13 1.083 -16.861 -1.840 1.00 40.25 H new ATOM 0 HE2 TYR A 13 2.515 -20.301 -3.912 1.00 21.32 H new ATOM 0 HH TYR A 13 1.450 -18.644 -4.913 1.00 63.34 H new ATOM 247 N VAL A 14 3.376 -21.570 3.295 1.00 24.42 N ATOM 248 CA VAL A 14 3.426 -22.776 4.114 1.00 41.04 C ATOM 249 C VAL A 14 2.183 -22.898 4.988 1.00 23.11 C ATOM 250 O VAL A 14 1.701 -24.000 5.248 1.00 31.50 O ATOM 251 CB VAL A 14 4.677 -22.793 5.013 1.00 54.13 C ATOM 252 CG1 VAL A 14 5.938 -22.648 4.176 1.00 43.35 C ATOM 253 CG2 VAL A 14 4.593 -21.694 6.061 1.00 3.03 C ATOM 0 H VAL A 14 4.263 -21.072 3.224 1.00 24.42 H new ATOM 0 HA VAL A 14 3.469 -23.623 3.429 1.00 41.04 H new ATOM 0 HB VAL A 14 4.721 -23.753 5.528 1.00 54.13 H new ATOM 0 HG11 VAL A 14 6.811 -22.662 4.828 1.00 43.35 H new ATOM 0 HG12 VAL A 14 6.001 -23.474 3.467 1.00 43.35 H new ATOM 0 HG13 VAL A 14 5.907 -21.704 3.632 1.00 43.35 H new ATOM 0 HG21 VAL A 14 5.484 -21.720 6.688 1.00 3.03 H new ATOM 0 HG22 VAL A 14 4.525 -20.725 5.567 1.00 3.03 H new ATOM 0 HG23 VAL A 14 3.709 -21.849 6.680 1.00 3.03 H new ATOM 263 N TRP A 15 1.670 -21.759 5.438 1.00 33.35 N ATOM 264 CA TRP A 15 0.481 -21.739 6.284 1.00 5.41 C ATOM 265 C TRP A 15 -0.786 -21.669 5.440 1.00 33.20 C ATOM 266 O TRP A 15 -1.682 -22.503 5.578 1.00 73.10 O ATOM 267 CB TRP A 15 0.535 -20.550 7.245 1.00 11.30 C ATOM 268 CG TRP A 15 -0.762 -20.300 7.954 1.00 23.31 C ATOM 269 CD1 TRP A 15 -1.521 -21.219 8.622 1.00 43.24 C ATOM 270 CD2 TRP A 15 -1.452 -19.051 8.064 1.00 3.31 C ATOM 271 NE1 TRP A 15 -2.641 -20.615 9.140 1.00 70.30 N ATOM 272 CE2 TRP A 15 -2.622 -19.285 8.813 1.00 63.33 C ATOM 273 CE3 TRP A 15 -1.194 -17.756 7.605 1.00 32.12 C ATOM 274 CZ2 TRP A 15 -3.530 -18.273 9.110 1.00 75.22 C ATOM 275 CZ3 TRP A 15 -2.097 -16.753 7.901 1.00 53.24 C ATOM 276 CH2 TRP A 15 -3.253 -17.015 8.648 1.00 73.33 C ATOM 0 H TRP A 15 2.057 -20.838 5.232 1.00 33.35 H new ATOM 0 HA TRP A 15 0.460 -22.663 6.861 1.00 5.41 H new ATOM 0 HB2 TRP A 15 1.317 -20.724 7.984 1.00 11.30 H new ATOM 0 HB3 TRP A 15 0.815 -19.655 6.689 1.00 11.30 H new ATOM 0 HD1 TRP A 15 -1.277 -22.266 8.727 1.00 43.24 H new ATOM 0 HE1 TRP A 15 -3.369 -21.082 9.681 1.00 70.30 H new ATOM 0 HE3 TRP A 15 -0.305 -17.543 7.030 1.00 32.12 H new ATOM 0 HZ2 TRP A 15 -4.422 -18.473 9.685 1.00 75.22 H new ATOM 0 HZ3 TRP A 15 -1.908 -15.749 7.550 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -3.939 -16.209 8.863 1.00 73.33 H new ATOM 287 N LEU A 16 -0.856 -20.671 4.566 1.00 30.21 N ATOM 288 CA LEU A 16 -2.015 -20.494 3.699 1.00 54.45 C ATOM 289 C LEU A 16 -1.589 -20.360 2.240 1.00 22.41 C ATOM 290 O LEU A 16 -0.855 -19.441 1.879 1.00 73.23 O ATOM 291 CB LEU A 16 -2.811 -19.258 4.124 1.00 61.20 C ATOM 292 CG LEU A 16 -3.771 -18.686 3.080 1.00 2.24 C ATOM 293 CD1 LEU A 16 -5.103 -18.328 3.720 1.00 12.12 C ATOM 294 CD2 LEU A 16 -3.158 -17.469 2.403 1.00 11.41 C ATOM 0 H LEU A 16 -0.124 -19.972 4.439 1.00 30.21 H new ATOM 0 HA LEU A 16 -2.647 -21.377 3.795 1.00 54.45 H new ATOM 0 HB2 LEU A 16 -3.384 -19.509 5.017 1.00 61.20 H new ATOM 0 HB3 LEU A 16 -2.106 -18.476 4.407 1.00 61.20 H new ATOM 0 HG LEU A 16 -3.949 -19.448 2.321 1.00 2.24 H new ATOM 0 HD11 LEU A 16 -5.773 -17.923 2.962 1.00 12.12 H new ATOM 0 HD12 LEU A 16 -5.548 -19.221 4.158 1.00 12.12 H new ATOM 0 HD13 LEU A 16 -4.944 -17.583 4.499 1.00 12.12 H new ATOM 0 HD21 LEU A 16 -3.855 -17.075 1.663 1.00 11.41 H new ATOM 0 HD22 LEU A 16 -2.950 -16.703 3.150 1.00 11.41 H new ATOM 0 HD23 LEU A 16 -2.229 -17.756 1.910 1.00 11.41 H new ATOM 306 N GLY A 17 -2.056 -21.284 1.405 1.00 22.14 N ATOM 307 CA GLY A 17 -1.714 -21.251 -0.005 1.00 2.44 C ATOM 308 C GLY A 17 -0.619 -22.237 -0.359 1.00 70.22 C ATOM 309 O GLY A 17 -0.301 -22.427 -1.533 1.00 44.23 O ATOM 0 H GLY A 17 -2.665 -22.055 1.680 1.00 22.14 H new ATOM 0 HA2 GLY A 17 -2.603 -21.472 -0.596 1.00 2.44 H new ATOM 0 HA3 GLY A 17 -1.394 -20.245 -0.275 1.00 2.44 H new ATOM 313 N PHE A 18 -0.040 -22.867 0.658 1.00 42.33 N ATOM 314 CA PHE A 18 1.028 -23.837 0.448 1.00 60.43 C ATOM 315 C PHE A 18 0.636 -24.854 -0.620 1.00 61.42 C ATOM 316 O PHE A 18 1.319 -24.999 -1.634 1.00 12.25 O ATOM 317 CB PHE A 18 1.357 -24.557 1.757 1.00 33.14 C ATOM 318 CG PHE A 18 0.153 -25.142 2.438 1.00 33.42 C ATOM 319 CD1 PHE A 18 -0.590 -24.387 3.332 1.00 60.35 C ATOM 320 CD2 PHE A 18 -0.236 -26.448 2.185 1.00 32.14 C ATOM 321 CE1 PHE A 18 -1.699 -24.923 3.960 1.00 42.34 C ATOM 322 CE2 PHE A 18 -1.344 -26.989 2.810 1.00 52.30 C ATOM 323 CZ PHE A 18 -2.076 -26.226 3.699 1.00 4.41 C ATOM 0 H PHE A 18 -0.293 -22.723 1.636 1.00 42.33 H new ATOM 0 HA PHE A 18 1.912 -23.299 0.106 1.00 60.43 H new ATOM 0 HB2 PHE A 18 2.073 -25.354 1.554 1.00 33.14 H new ATOM 0 HB3 PHE A 18 1.844 -23.856 2.435 1.00 33.14 H new ATOM 0 HD1 PHE A 18 -0.299 -23.368 3.540 1.00 60.35 H new ATOM 0 HD2 PHE A 18 0.333 -27.050 1.492 1.00 32.14 H new ATOM 0 HE1 PHE A 18 -2.270 -24.324 4.654 1.00 42.34 H new ATOM 0 HE2 PHE A 18 -1.637 -28.008 2.603 1.00 52.30 H new ATOM 0 HZ PHE A 18 -2.941 -26.647 4.189 1.00 4.41 H new TER 333 PHE A 18