USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 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+ -130:sc= -0.473 (180deg=-1.15) 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) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 153:sc= -0.0279 (180deg=-0.563) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.877 -0.115 -0.220 1.00 35.53 N ATOM 2 CA LEU A 1 1.787 -0.082 -1.190 1.00 4.14 C ATOM 3 C LEU A 1 1.764 -1.357 -2.027 1.00 10.14 C ATOM 4 O LEU A 1 1.609 -1.308 -3.246 1.00 62.41 O ATOM 5 CB LEU A 1 1.928 1.138 -2.102 1.00 10.02 C ATOM 6 CG LEU A 1 2.078 2.488 -1.399 1.00 64.31 C ATOM 7 CD1 LEU A 1 3.139 3.333 -2.088 1.00 32.22 C ATOM 8 CD2 LEU A 1 0.747 3.223 -1.366 1.00 15.02 C ATOM 0 H1 LEU A 1 2.510 0.125 0.723 1.00 35.53 H new ATOM 0 H2 LEU A 1 3.293 -1.068 -0.197 1.00 35.53 H new ATOM 0 H3 LEU A 1 3.606 0.574 -0.493 1.00 35.53 H new ATOM 0 HA LEU A 1 0.847 -0.012 -0.642 1.00 4.14 H new ATOM 0 HB2 LEU A 1 2.795 0.988 -2.745 1.00 10.02 H new ATOM 0 HB3 LEU A 1 1.054 1.184 -2.751 1.00 10.02 H new ATOM 0 HG LEU A 1 2.396 2.308 -0.372 1.00 64.31 H new ATOM 0 HD11 LEU A 1 3.232 4.290 -1.574 1.00 32.22 H new ATOM 0 HD12 LEU A 1 4.095 2.811 -2.059 1.00 32.22 H new ATOM 0 HD13 LEU A 1 2.851 3.504 -3.125 1.00 32.22 H new ATOM 0 HD21 LEU A 1 0.873 4.181 -0.862 1.00 15.02 H new ATOM 0 HD22 LEU A 1 0.399 3.392 -2.385 1.00 15.02 H new ATOM 0 HD23 LEU A 1 0.013 2.623 -0.827 1.00 15.02 H new ATOM 20 N GLY A 2 1.917 -2.498 -1.362 1.00 31.23 N ATOM 21 CA GLY A 2 1.908 -3.770 -2.060 1.00 22.40 C ATOM 22 C GLY A 2 3.291 -4.383 -2.166 1.00 52.34 C ATOM 23 O GLY A 2 3.526 -5.264 -2.993 1.00 60.22 O ATOM 0 H GLY A 2 2.047 -2.564 -0.352 1.00 31.23 H new ATOM 0 HA2 GLY A 2 1.246 -4.462 -1.539 1.00 22.40 H new ATOM 0 HA3 GLY A 2 1.499 -3.629 -3.060 1.00 22.40 H new ATOM 27 N LYS A 3 4.210 -3.914 -1.329 1.00 34.33 N ATOM 28 CA LYS A 3 5.577 -4.420 -1.331 1.00 60.53 C ATOM 29 C LYS A 3 5.757 -5.506 -0.275 1.00 5.21 C ATOM 30 O LYS A 3 6.476 -6.482 -0.490 1.00 61.15 O ATOM 31 CB LYS A 3 6.565 -3.280 -1.080 1.00 5.44 C ATOM 32 CG LYS A 3 7.459 -2.975 -2.270 1.00 31.24 C ATOM 33 CD LYS A 3 8.416 -4.120 -2.556 1.00 31.22 C ATOM 34 CE LYS A 3 9.658 -4.041 -1.681 1.00 53.42 C ATOM 35 NZ LYS A 3 10.374 -5.344 -1.616 1.00 24.33 N ATOM 0 H LYS A 3 4.032 -3.183 -0.640 1.00 34.33 H new ATOM 0 HA LYS A 3 5.775 -4.855 -2.311 1.00 60.53 H new ATOM 0 HB2 LYS A 3 6.009 -2.381 -0.814 1.00 5.44 H new ATOM 0 HB3 LYS A 3 7.189 -3.534 -0.223 1.00 5.44 H new ATOM 0 HG2 LYS A 3 6.844 -2.786 -3.150 1.00 31.24 H new ATOM 0 HG3 LYS A 3 8.027 -2.065 -2.076 1.00 31.24 H new ATOM 0 HD2 LYS A 3 7.909 -5.070 -2.386 1.00 31.22 H new ATOM 0 HD3 LYS A 3 8.708 -4.098 -3.606 1.00 31.22 H new ATOM 0 HE2 LYS A 3 10.330 -3.277 -2.072 1.00 53.42 H new ATOM 0 HE3 LYS A 3 9.374 -3.732 -0.675 1.00 53.42 H new ATOM 0 HZ1 LYS A 3 11.214 -5.249 -1.010 1.00 24.33 H new ATOM 0 HZ2 LYS A 3 9.742 -6.068 -1.219 1.00 24.33 H new ATOM 0 HZ3 LYS A 3 10.667 -5.627 -2.573 1.00 24.33 H new ATOM 49 N TYR A 4 5.100 -5.330 0.866 1.00 41.41 N ATOM 50 CA TYR A 4 5.189 -6.294 1.956 1.00 10.20 C ATOM 51 C TYR A 4 4.413 -7.565 1.624 1.00 44.13 C ATOM 52 O TYR A 4 4.951 -8.669 1.695 1.00 25.21 O ATOM 53 CB TYR A 4 4.655 -5.681 3.252 1.00 54.04 C ATOM 54 CG TYR A 4 4.602 -4.170 3.230 1.00 33.10 C ATOM 55 CD1 TYR A 4 5.711 -3.412 3.583 1.00 1.41 C ATOM 56 CD2 TYR A 4 3.442 -3.501 2.858 1.00 44.03 C ATOM 57 CE1 TYR A 4 5.667 -2.031 3.566 1.00 44.14 C ATOM 58 CE2 TYR A 4 3.390 -2.121 2.836 1.00 40.31 C ATOM 59 CZ TYR A 4 4.505 -1.390 3.191 1.00 72.22 C ATOM 60 OH TYR A 4 4.456 -0.015 3.172 1.00 62.13 O ATOM 0 H TYR A 4 4.500 -4.528 1.060 1.00 41.41 H new ATOM 0 HA TYR A 4 6.239 -6.555 2.091 1.00 10.20 H new ATOM 0 HB2 TYR A 4 3.654 -6.069 3.442 1.00 54.04 H new ATOM 0 HB3 TYR A 4 5.284 -6.002 4.082 1.00 54.04 H new ATOM 0 HD1 TYR A 4 6.623 -3.910 3.876 1.00 1.41 H new ATOM 0 HD2 TYR A 4 2.567 -4.070 2.581 1.00 44.03 H new ATOM 0 HE1 TYR A 4 6.538 -1.457 3.845 1.00 44.14 H new ATOM 0 HE2 TYR A 4 2.481 -1.617 2.542 1.00 40.31 H new ATOM 0 HH TYR A 4 3.566 0.277 2.884 1.00 62.13 H new ATOM 70 N GLU A 5 3.146 -7.399 1.260 1.00 53.34 N ATOM 71 CA GLU A 5 2.295 -8.532 0.916 1.00 24.41 C ATOM 72 C GLU A 5 2.852 -9.284 -0.290 1.00 15.11 C ATOM 73 O GLU A 5 2.354 -10.349 -0.653 1.00 73.11 O ATOM 74 CB GLU A 5 0.870 -8.059 0.623 1.00 21.11 C ATOM 75 CG GLU A 5 0.266 -7.222 1.738 1.00 55.02 C ATOM 76 CD GLU A 5 -1.140 -7.661 2.100 1.00 51.40 C ATOM 77 OE1 GLU A 5 -1.910 -8.007 1.180 1.00 64.41 O ATOM 78 OE2 GLU A 5 -1.470 -7.657 3.305 1.00 70.14 O ATOM 0 H GLU A 5 2.686 -6.491 1.196 1.00 53.34 H new ATOM 0 HA GLU A 5 2.276 -9.211 1.769 1.00 24.41 H new ATOM 0 HB2 GLU A 5 0.872 -7.476 -0.298 1.00 21.11 H new ATOM 0 HB3 GLU A 5 0.236 -8.928 0.448 1.00 21.11 H new ATOM 0 HG2 GLU A 5 0.902 -7.287 2.621 1.00 55.02 H new ATOM 0 HG3 GLU A 5 0.249 -6.176 1.433 1.00 55.02 H new ATOM 85 N GLN A 6 3.886 -8.720 -0.906 1.00 32.24 N ATOM 86 CA GLN A 6 4.509 -9.336 -2.071 1.00 74.13 C ATOM 87 C GLN A 6 5.697 -10.199 -1.661 1.00 60.50 C ATOM 88 O GLN A 6 5.948 -11.249 -2.253 1.00 63.24 O ATOM 89 CB GLN A 6 4.961 -8.262 -3.061 1.00 44.53 C ATOM 90 CG GLN A 6 5.158 -8.782 -4.476 1.00 52.21 C ATOM 91 CD GLN A 6 4.425 -7.951 -5.511 1.00 13.24 C ATOM 92 OE1 GLN A 6 3.349 -8.327 -5.976 1.00 54.44 O ATOM 93 NE2 GLN A 6 5.005 -6.813 -5.876 1.00 33.51 N ATOM 0 H GLN A 6 4.310 -7.838 -0.618 1.00 32.24 H new ATOM 0 HA GLN A 6 3.769 -9.975 -2.552 1.00 74.13 H new ATOM 0 HB2 GLN A 6 4.222 -7.461 -3.077 1.00 44.53 H new ATOM 0 HB3 GLN A 6 5.896 -7.826 -2.710 1.00 44.53 H new ATOM 0 HG2 GLN A 6 6.222 -8.791 -4.711 1.00 52.21 H new ATOM 0 HG3 GLN A 6 4.810 -9.814 -4.532 1.00 52.21 H new ATOM 0 HE21 GLN A 6 5.898 -6.541 -5.464 1.00 33.51 H new ATOM 0 HE22 GLN A 6 4.558 -6.212 -6.568 1.00 33.51 H new ATOM 102 N TYR A 7 6.425 -9.751 -0.645 1.00 11.43 N ATOM 103 CA TYR A 7 7.589 -10.481 -0.157 1.00 10.20 C ATOM 104 C TYR A 7 7.245 -11.280 1.096 1.00 71.30 C ATOM 105 O TYR A 7 7.936 -12.238 1.444 1.00 62.13 O ATOM 106 CB TYR A 7 8.736 -9.514 0.141 1.00 50.43 C ATOM 107 CG TYR A 7 8.733 -8.989 1.559 1.00 41.03 C ATOM 108 CD1 TYR A 7 9.110 -9.800 2.622 1.00 64.34 C ATOM 109 CD2 TYR A 7 8.354 -7.681 1.835 1.00 31.15 C ATOM 110 CE1 TYR A 7 9.108 -9.325 3.919 1.00 64.33 C ATOM 111 CE2 TYR A 7 8.350 -7.197 3.129 1.00 23.04 C ATOM 112 CZ TYR A 7 8.728 -8.023 4.168 1.00 72.05 C ATOM 113 OH TYR A 7 8.726 -7.546 5.458 1.00 11.41 O ATOM 0 H TYR A 7 6.230 -8.885 -0.143 1.00 11.43 H new ATOM 0 HA TYR A 7 7.902 -11.177 -0.936 1.00 10.20 H new ATOM 0 HB2 TYR A 7 9.684 -10.018 -0.049 1.00 50.43 H new ATOM 0 HB3 TYR A 7 8.679 -8.672 -0.549 1.00 50.43 H new ATOM 0 HD1 TYR A 7 9.410 -10.820 2.431 1.00 64.34 H new ATOM 0 HD2 TYR A 7 8.058 -7.032 1.024 1.00 31.15 H new ATOM 0 HE1 TYR A 7 9.402 -9.970 4.734 1.00 64.33 H new ATOM 0 HE2 TYR A 7 8.053 -6.178 3.326 1.00 23.04 H new ATOM 0 HH TYR A 7 8.434 -6.611 5.460 1.00 11.41 H new ATOM 123 N ILE A 8 6.172 -10.880 1.769 1.00 14.21 N ATOM 124 CA ILE A 8 5.734 -11.559 2.982 1.00 32.11 C ATOM 125 C ILE A 8 4.803 -12.722 2.656 1.00 54.24 C ATOM 126 O ILE A 8 4.548 -13.584 3.497 1.00 5.32 O ATOM 127 CB ILE A 8 5.013 -10.592 3.940 1.00 71.21 C ATOM 128 CG1 ILE A 8 5.096 -11.108 5.378 1.00 12.00 C ATOM 129 CG2 ILE A 8 3.562 -10.413 3.519 1.00 41.24 C ATOM 130 CD1 ILE A 8 6.248 -10.523 6.164 1.00 13.45 C ATOM 0 H ILE A 8 5.590 -10.089 1.495 1.00 14.21 H new ATOM 0 HA ILE A 8 6.631 -11.940 3.471 1.00 32.11 H new ATOM 0 HB ILE A 8 5.507 -9.622 3.893 1.00 71.21 H new ATOM 0 HG12 ILE A 8 4.163 -10.879 5.892 1.00 12.00 H new ATOM 0 HG13 ILE A 8 5.192 -12.194 5.361 1.00 12.00 H new ATOM 0 HG21 ILE A 8 3.066 -9.727 4.206 1.00 41.24 H new ATOM 0 HG22 ILE A 8 3.524 -10.006 2.509 1.00 41.24 H new ATOM 0 HG23 ILE A 8 3.055 -11.378 3.541 1.00 41.24 H new ATOM 0 HD11 ILE A 8 6.245 -10.933 7.174 1.00 13.45 H new ATOM 0 HD12 ILE A 8 7.188 -10.774 5.673 1.00 13.45 H new ATOM 0 HD13 ILE A 8 6.142 -9.439 6.212 1.00 13.45 H new ATOM 142 N LYS A 9 4.297 -12.741 1.427 1.00 43.31 N ATOM 143 CA LYS A 9 3.396 -13.799 0.986 1.00 44.12 C ATOM 144 C LYS A 9 4.171 -15.070 0.655 1.00 62.34 C ATOM 145 O LYS A 9 3.580 -16.117 0.388 1.00 41.41 O ATOM 146 CB LYS A 9 2.599 -13.341 -0.238 1.00 24.21 C ATOM 147 CG LYS A 9 3.471 -12.914 -1.406 1.00 72.13 C ATOM 148 CD LYS A 9 2.634 -12.542 -2.619 1.00 63.21 C ATOM 149 CE LYS A 9 2.240 -13.772 -3.422 1.00 74.12 C ATOM 150 NZ LYS A 9 0.872 -14.247 -3.073 1.00 22.40 N ATOM 0 H LYS A 9 4.496 -12.035 0.718 1.00 43.31 H new ATOM 0 HA LYS A 9 2.705 -14.017 1.801 1.00 44.12 H new ATOM 0 HB2 LYS A 9 1.946 -14.152 -0.560 1.00 24.21 H new ATOM 0 HB3 LYS A 9 1.956 -12.509 0.048 1.00 24.21 H new ATOM 0 HG2 LYS A 9 4.085 -12.063 -1.111 1.00 72.13 H new ATOM 0 HG3 LYS A 9 4.153 -13.723 -1.667 1.00 72.13 H new ATOM 0 HD2 LYS A 9 1.737 -12.015 -2.295 1.00 63.21 H new ATOM 0 HD3 LYS A 9 3.195 -11.856 -3.254 1.00 63.21 H new ATOM 0 HE2 LYS A 9 2.284 -13.540 -4.486 1.00 74.12 H new ATOM 0 HE3 LYS A 9 2.959 -14.570 -3.240 1.00 74.12 H new ATOM 0 HZ1 LYS A 9 0.459 -14.746 -3.887 1.00 22.40 H new ATOM 0 HZ2 LYS A 9 0.926 -14.895 -2.261 1.00 22.40 H new ATOM 0 HZ3 LYS A 9 0.274 -13.433 -2.827 1.00 22.40 H new ATOM 164 N TRP A 10 5.495 -14.972 0.675 1.00 65.51 N ATOM 165 CA TRP A 10 6.351 -16.116 0.378 1.00 72.01 C ATOM 166 C TRP A 10 6.276 -17.155 1.491 1.00 60.30 C ATOM 167 O TRP A 10 5.924 -18.314 1.268 1.00 2.13 O ATOM 168 CB TRP A 10 7.798 -15.660 0.185 1.00 20.12 C ATOM 169 CG TRP A 10 8.131 -15.325 -1.237 1.00 52.21 C ATOM 170 CD1 TRP A 10 8.316 -14.078 -1.763 1.00 63.35 C ATOM 171 CD2 TRP A 10 8.315 -16.249 -2.315 1.00 24.12 C ATOM 172 NE1 TRP A 10 8.605 -14.172 -3.104 1.00 21.14 N ATOM 173 CE2 TRP A 10 8.611 -15.493 -3.466 1.00 24.00 C ATOM 174 CE3 TRP A 10 8.262 -17.642 -2.419 1.00 53.52 C ATOM 175 CZ2 TRP A 10 8.851 -16.085 -4.703 1.00 52.44 C ATOM 176 CZ3 TRP A 10 8.499 -18.227 -3.648 1.00 61.11 C ATOM 177 CH2 TRP A 10 8.792 -17.450 -4.777 1.00 15.23 C ATOM 0 H TRP A 10 6.000 -14.113 0.894 1.00 65.51 H new ATOM 0 HA TRP A 10 5.996 -16.574 -0.545 1.00 72.01 H new ATOM 0 HB2 TRP A 10 7.982 -14.786 0.809 1.00 20.12 H new ATOM 0 HB3 TRP A 10 8.468 -16.446 0.532 1.00 20.12 H new ATOM 0 HD1 TRP A 10 8.246 -13.154 -1.208 1.00 63.35 H new ATOM 0 HE1 TRP A 10 8.786 -13.386 -3.728 1.00 21.14 H new ATOM 0 HE3 TRP A 10 8.040 -18.250 -1.554 1.00 53.52 H new ATOM 0 HZ2 TRP A 10 9.076 -15.487 -5.574 1.00 52.44 H new ATOM 0 HZ3 TRP A 10 8.458 -19.302 -3.740 1.00 61.11 H new ATOM 0 HH2 TRP A 10 8.975 -17.938 -5.723 1.00 15.23 H new ATOM 188 N PRO A 11 6.614 -16.734 2.719 1.00 60.42 N ATOM 189 CA PRO A 11 6.592 -17.614 3.891 1.00 21.22 C ATOM 190 C PRO A 11 5.174 -17.993 4.305 1.00 63.41 C ATOM 191 O PRO A 11 4.905 -19.145 4.648 1.00 51.42 O ATOM 192 CB PRO A 11 7.259 -16.771 4.980 1.00 3.53 C ATOM 193 CG PRO A 11 7.029 -15.360 4.561 1.00 50.30 C ATOM 194 CD PRO A 11 7.043 -15.367 3.057 1.00 22.04 C ATOM 0 HA PRO A 11 7.095 -18.562 3.698 1.00 21.22 H new ATOM 0 HB2 PRO A 11 6.821 -16.970 5.958 1.00 3.53 H new ATOM 0 HB3 PRO A 11 8.323 -16.993 5.056 1.00 3.53 H new ATOM 0 HG2 PRO A 11 6.076 -14.991 4.941 1.00 50.30 H new ATOM 0 HG3 PRO A 11 7.805 -14.704 4.955 1.00 50.30 H new ATOM 0 HD2 PRO A 11 6.365 -14.620 2.645 1.00 22.04 H new ATOM 0 HD3 PRO A 11 8.036 -15.148 2.663 1.00 22.04 H new ATOM 202 N TRP A 12 4.272 -17.019 4.270 1.00 65.21 N ATOM 203 CA TRP A 12 2.881 -17.252 4.641 1.00 23.02 C ATOM 204 C TRP A 12 2.317 -18.464 3.907 1.00 4.50 C ATOM 205 O TRP A 12 1.472 -19.184 4.438 1.00 70.45 O ATOM 206 CB TRP A 12 2.036 -16.015 4.334 1.00 40.13 C ATOM 207 CG TRP A 12 2.430 -14.812 5.136 1.00 12.13 C ATOM 208 CD1 TRP A 12 2.006 -13.527 4.949 1.00 32.33 C ATOM 209 CD2 TRP A 12 3.328 -14.782 6.251 1.00 12.00 C ATOM 210 NE1 TRP A 12 2.586 -12.700 5.881 1.00 62.42 N ATOM 211 CE2 TRP A 12 3.401 -13.446 6.691 1.00 13.14 C ATOM 212 CE3 TRP A 12 4.076 -15.754 6.921 1.00 14.33 C ATOM 213 CZ2 TRP A 12 4.192 -13.060 7.770 1.00 64.12 C ATOM 214 CZ3 TRP A 12 4.861 -15.369 7.991 1.00 21.12 C ATOM 215 CH2 TRP A 12 4.914 -14.032 8.407 1.00 22.25 C ATOM 0 H TRP A 12 4.479 -16.061 3.989 1.00 65.21 H new ATOM 0 HA TRP A 12 2.845 -17.451 5.712 1.00 23.02 H new ATOM 0 HB2 TRP A 12 2.122 -15.779 3.273 1.00 40.13 H new ATOM 0 HB3 TRP A 12 0.988 -16.243 4.526 1.00 40.13 H new ATOM 0 HD1 TRP A 12 1.316 -13.208 4.182 1.00 32.33 H new ATOM 0 HE1 TRP A 12 2.434 -11.694 5.957 1.00 62.42 H new ATOM 0 HE3 TRP A 12 4.041 -16.787 6.608 1.00 14.33 H new ATOM 0 HZ2 TRP A 12 4.234 -12.030 8.093 1.00 64.12 H new ATOM 0 HZ3 TRP A 12 5.444 -16.111 8.516 1.00 21.12 H new ATOM 0 HH2 TRP A 12 5.537 -13.763 9.247 1.00 22.25 H new ATOM 226 N TYR A 13 2.790 -18.682 2.685 1.00 22.11 N ATOM 227 CA TYR A 13 2.331 -19.806 1.878 1.00 51.14 C ATOM 228 C TYR A 13 2.231 -21.075 2.718 1.00 74.43 C ATOM 229 O TYR A 13 1.168 -21.690 2.812 1.00 53.54 O ATOM 230 CB TYR A 13 3.278 -20.035 0.699 1.00 42.34 C ATOM 231 CG TYR A 13 2.754 -19.496 -0.613 1.00 54.41 C ATOM 232 CD1 TYR A 13 2.100 -18.271 -0.671 1.00 52.14 C ATOM 233 CD2 TYR A 13 2.911 -20.211 -1.794 1.00 33.14 C ATOM 234 CE1 TYR A 13 1.618 -17.775 -1.867 1.00 42.44 C ATOM 235 CE2 TYR A 13 2.434 -19.722 -2.994 1.00 53.12 C ATOM 236 CZ TYR A 13 1.788 -18.503 -3.026 1.00 20.50 C ATOM 237 OH TYR A 13 1.310 -18.013 -4.220 1.00 21.43 O ATOM 0 H TYR A 13 3.491 -18.095 2.232 1.00 22.11 H new ATOM 0 HA TYR A 13 1.339 -19.565 1.497 1.00 51.14 H new ATOM 0 HB2 TYR A 13 4.237 -19.565 0.918 1.00 42.34 H new ATOM 0 HB3 TYR A 13 3.463 -21.104 0.595 1.00 42.34 H new ATOM 0 HD1 TYR A 13 1.966 -17.697 0.234 1.00 52.14 H new ATOM 0 HD2 TYR A 13 3.415 -21.166 -1.773 1.00 33.14 H new ATOM 0 HE1 TYR A 13 1.111 -16.822 -1.894 1.00 42.44 H new ATOM 0 HE2 TYR A 13 2.566 -20.291 -3.903 1.00 53.12 H new ATOM 0 HH TYR A 13 1.513 -18.647 -4.939 1.00 21.43 H new ATOM 247 N VAL A 14 3.346 -21.463 3.328 1.00 61.01 N ATOM 248 CA VAL A 14 3.385 -22.658 4.162 1.00 24.13 C ATOM 249 C VAL A 14 2.133 -22.768 5.024 1.00 12.13 C ATOM 250 O VAL A 14 1.646 -23.866 5.293 1.00 62.33 O ATOM 251 CB VAL A 14 4.626 -22.665 5.075 1.00 12.43 C ATOM 252 CG1 VAL A 14 5.897 -22.534 4.250 1.00 0.13 C ATOM 253 CG2 VAL A 14 4.533 -21.551 6.107 1.00 2.41 C ATOM 0 H VAL A 14 4.235 -20.967 3.260 1.00 61.01 H new ATOM 0 HA VAL A 14 3.434 -23.513 3.488 1.00 24.13 H new ATOM 0 HB VAL A 14 4.662 -23.618 5.604 1.00 12.43 H new ATOM 0 HG11 VAL A 14 6.763 -22.541 4.912 1.00 0.13 H new ATOM 0 HG12 VAL A 14 5.966 -23.369 3.553 1.00 0.13 H new ATOM 0 HG13 VAL A 14 5.874 -21.598 3.692 1.00 0.13 H new ATOM 0 HG21 VAL A 14 5.417 -21.570 6.744 1.00 2.41 H new ATOM 0 HG22 VAL A 14 4.472 -20.589 5.599 1.00 2.41 H new ATOM 0 HG23 VAL A 14 3.642 -21.695 6.719 1.00 2.41 H new ATOM 263 N TRP A 15 1.616 -21.623 5.455 1.00 54.13 N ATOM 264 CA TRP A 15 0.418 -21.590 6.287 1.00 61.33 C ATOM 265 C TRP A 15 -0.840 -21.531 5.428 1.00 52.32 C ATOM 266 O TRP A 15 -1.738 -22.362 5.566 1.00 34.23 O ATOM 267 CB TRP A 15 0.462 -20.389 7.233 1.00 61.32 C ATOM 268 CG TRP A 15 -0.842 -20.130 7.925 1.00 40.04 C ATOM 269 CD1 TRP A 15 -1.577 -18.979 7.884 1.00 63.51 C ATOM 270 CD2 TRP A 15 -1.564 -21.040 8.762 1.00 61.05 C ATOM 271 NE1 TRP A 15 -2.712 -19.120 8.645 1.00 0.53 N ATOM 272 CE2 TRP A 15 -2.728 -20.375 9.193 1.00 0.35 C ATOM 273 CE3 TRP A 15 -1.341 -22.353 9.186 1.00 15.44 C ATOM 274 CZ2 TRP A 15 -3.663 -20.979 10.029 1.00 13.35 C ATOM 275 CZ3 TRP A 15 -2.271 -22.950 10.016 1.00 25.54 C ATOM 276 CH2 TRP A 15 -3.420 -22.264 10.430 1.00 31.42 C ATOM 0 H TRP A 15 2.007 -20.705 5.242 1.00 54.13 H new ATOM 0 HA TRP A 15 0.390 -22.507 6.876 1.00 61.33 H new ATOM 0 HB2 TRP A 15 1.236 -20.554 7.982 1.00 61.32 H new ATOM 0 HB3 TRP A 15 0.748 -19.501 6.669 1.00 61.32 H new ATOM 0 HD1 TRP A 15 -1.306 -18.090 7.334 1.00 63.51 H new ATOM 0 HE1 TRP A 15 -3.427 -18.405 8.780 1.00 0.53 H new ATOM 0 HE3 TRP A 15 -0.459 -22.891 8.871 1.00 15.44 H new ATOM 0 HZ2 TRP A 15 -4.549 -20.452 10.350 1.00 13.35 H new ATOM 0 HZ3 TRP A 15 -2.109 -23.964 10.351 1.00 25.54 H new ATOM 0 HH2 TRP A 15 -4.128 -22.759 11.078 1.00 31.42 H new ATOM 287 N LEU A 16 -0.899 -20.544 4.541 1.00 54.24 N ATOM 288 CA LEU A 16 -2.049 -20.376 3.658 1.00 22.21 C ATOM 289 C LEU A 16 -1.606 -20.262 2.203 1.00 40.31 C ATOM 290 O LEU A 16 -0.867 -19.348 1.838 1.00 31.13 O ATOM 291 CB LEU A 16 -2.848 -19.135 4.059 1.00 20.11 C ATOM 292 CG LEU A 16 -3.796 -18.576 2.998 1.00 51.51 C ATOM 293 CD1 LEU A 16 -5.107 -18.136 3.632 1.00 60.33 C ATOM 294 CD2 LEU A 16 -3.144 -17.416 2.258 1.00 34.23 C ATOM 0 H LEU A 16 -0.164 -19.848 4.414 1.00 54.24 H new ATOM 0 HA LEU A 16 -2.684 -21.256 3.757 1.00 22.21 H new ATOM 0 HB2 LEU A 16 -3.431 -19.374 4.948 1.00 20.11 H new ATOM 0 HB3 LEU A 16 -2.146 -18.350 4.340 1.00 20.11 H new ATOM 0 HG LEU A 16 -4.011 -19.366 2.278 1.00 51.51 H new ATOM 0 HD11 LEU A 16 -5.769 -17.741 2.862 1.00 60.33 H new ATOM 0 HD12 LEU A 16 -5.582 -18.990 4.116 1.00 60.33 H new ATOM 0 HD13 LEU A 16 -4.911 -17.362 4.374 1.00 60.33 H new ATOM 0 HD21 LEU A 16 -3.833 -17.030 1.507 1.00 34.23 H new ATOM 0 HD22 LEU A 16 -2.899 -16.624 2.966 1.00 34.23 H new ATOM 0 HD23 LEU A 16 -2.232 -17.762 1.771 1.00 34.23 H new ATOM 306 N GLY A 17 -2.065 -21.195 1.375 1.00 71.04 N ATOM 307 CA GLY A 17 -1.708 -21.179 -0.032 1.00 25.52 C ATOM 308 C GLY A 17 -0.610 -22.171 -0.362 1.00 23.21 C ATOM 309 O GLY A 17 -0.278 -22.376 -1.530 1.00 14.41 O ATOM 0 H GLY A 17 -2.678 -21.962 1.653 1.00 71.04 H new ATOM 0 HA2 GLY A 17 -2.590 -21.406 -0.630 1.00 25.52 H new ATOM 0 HA3 GLY A 17 -1.383 -20.176 -0.310 1.00 25.52 H new ATOM 313 N PHE A 18 -0.042 -22.788 0.669 1.00 31.12 N ATOM 314 CA PHE A 18 1.027 -23.762 0.483 1.00 2.02 C ATOM 315 C PHE A 18 0.647 -24.792 -0.577 1.00 13.25 C ATOM 316 O PHE A 18 1.012 -25.962 -0.477 1.00 70.53 O ATOM 317 CB PHE A 18 1.340 -24.466 1.805 1.00 4.12 C ATOM 318 CG PHE A 18 0.128 -25.041 2.480 1.00 60.21 C ATOM 319 CD1 PHE A 18 -0.623 -24.274 3.355 1.00 14.15 C ATOM 320 CD2 PHE A 18 -0.260 -26.349 2.238 1.00 15.03 C ATOM 321 CE1 PHE A 18 -1.739 -24.801 3.978 1.00 22.32 C ATOM 322 CE2 PHE A 18 -1.375 -26.882 2.858 1.00 54.32 C ATOM 323 CZ PHE A 18 -2.116 -26.106 3.728 1.00 31.31 C ATOM 0 H PHE A 18 -0.304 -22.631 1.642 1.00 31.12 H new ATOM 0 HA PHE A 18 1.915 -23.229 0.144 1.00 2.02 H new ATOM 0 HB2 PHE A 18 2.057 -25.266 1.620 1.00 4.12 H new ATOM 0 HB3 PHE A 18 1.820 -23.757 2.480 1.00 4.12 H new ATOM 0 HD1 PHE A 18 -0.334 -23.253 3.553 1.00 14.15 H new ATOM 0 HD2 PHE A 18 0.315 -26.959 1.557 1.00 15.03 H new ATOM 0 HE1 PHE A 18 -2.315 -24.193 4.659 1.00 22.32 H new ATOM 0 HE2 PHE A 18 -1.666 -27.903 2.662 1.00 54.32 H new ATOM 0 HZ PHE A 18 -2.989 -26.519 4.212 1.00 31.31 H new TER 333 PHE A 18