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 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= -0.0984 (180deg=-0.436) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.258 0.277 -0.480 1.00 71.10 N ATOM 2 CA LEU A 1 2.910 -0.019 -0.952 1.00 54.42 C ATOM 3 C LEU A 1 2.888 -1.309 -1.765 1.00 51.02 C ATOM 4 O LEU A 1 3.222 -1.314 -2.949 1.00 62.51 O ATOM 5 CB LEU A 1 2.379 1.140 -1.799 1.00 21.14 C ATOM 6 CG LEU A 1 0.859 1.298 -1.843 1.00 32.15 C ATOM 7 CD1 LEU A 1 0.475 2.769 -1.862 1.00 4.42 C ATOM 8 CD2 LEU A 1 0.283 0.579 -3.054 1.00 33.23 C ATOM 0 H1 LEU A 1 4.247 1.159 0.071 1.00 71.10 H new ATOM 0 H2 LEU A 1 4.594 -0.502 0.121 1.00 71.10 H new ATOM 0 H3 LEU A 1 4.895 0.385 -1.295 1.00 71.10 H new ATOM 0 HA LEU A 1 2.268 -0.149 -0.081 1.00 54.42 H new ATOM 0 HB2 LEU A 1 2.810 2.067 -1.421 1.00 21.14 H new ATOM 0 HB3 LEU A 1 2.741 1.013 -2.819 1.00 21.14 H new ATOM 0 HG LEU A 1 0.440 0.846 -0.944 1.00 32.15 H new ATOM 0 HD11 LEU A 1 -0.611 2.861 -1.893 1.00 4.42 H new ATOM 0 HD12 LEU A 1 0.855 3.256 -0.964 1.00 4.42 H new ATOM 0 HD13 LEU A 1 0.905 3.246 -2.743 1.00 4.42 H new ATOM 0 HD21 LEU A 1 -0.800 0.702 -3.069 1.00 33.23 H new ATOM 0 HD22 LEU A 1 0.709 1.001 -3.964 1.00 33.23 H new ATOM 0 HD23 LEU A 1 0.527 -0.482 -2.997 1.00 33.23 H new ATOM 20 N GLY A 2 2.490 -2.402 -1.121 1.00 14.11 N ATOM 21 CA GLY A 2 2.429 -3.683 -1.800 1.00 44.12 C ATOM 22 C GLY A 2 3.785 -4.355 -1.891 1.00 31.31 C ATOM 23 O GLY A 2 3.983 -5.265 -2.697 1.00 11.30 O ATOM 0 H GLY A 2 2.209 -2.423 -0.141 1.00 14.11 H new ATOM 0 HA2 GLY A 2 1.737 -4.338 -1.272 1.00 44.12 H new ATOM 0 HA3 GLY A 2 2.029 -3.540 -2.804 1.00 44.12 H new ATOM 27 N LYS A 3 4.722 -3.907 -1.063 1.00 65.00 N ATOM 28 CA LYS A 3 6.067 -4.470 -1.052 1.00 63.33 C ATOM 29 C LYS A 3 6.184 -5.580 -0.012 1.00 60.25 C ATOM 30 O LYS A 3 6.865 -6.582 -0.234 1.00 33.14 O ATOM 31 CB LYS A 3 7.098 -3.377 -0.764 1.00 43.34 C ATOM 32 CG LYS A 3 8.025 -3.091 -1.934 1.00 33.14 C ATOM 33 CD LYS A 3 7.284 -2.428 -3.083 1.00 21.40 C ATOM 34 CE LYS A 3 7.469 -0.919 -3.068 1.00 53.34 C ATOM 35 NZ LYS A 3 7.447 -0.344 -4.442 1.00 1.10 N ATOM 0 H LYS A 3 4.575 -3.155 -0.390 1.00 65.00 H new ATOM 0 HA LYS A 3 6.263 -4.896 -2.036 1.00 63.33 H new ATOM 0 HB2 LYS A 3 6.576 -2.460 -0.492 1.00 43.34 H new ATOM 0 HB3 LYS A 3 7.696 -3.671 0.099 1.00 43.34 H new ATOM 0 HG2 LYS A 3 8.840 -2.446 -1.605 1.00 33.14 H new ATOM 0 HG3 LYS A 3 8.475 -4.022 -2.279 1.00 33.14 H new ATOM 0 HD2 LYS A 3 7.644 -2.830 -4.030 1.00 21.40 H new ATOM 0 HD3 LYS A 3 6.222 -2.666 -3.018 1.00 21.40 H new ATOM 0 HE2 LYS A 3 6.680 -0.462 -2.470 1.00 53.34 H new ATOM 0 HE3 LYS A 3 8.416 -0.674 -2.587 1.00 53.34 H new ATOM 0 HZ1 LYS A 3 7.576 0.687 -4.389 1.00 1.10 H new ATOM 0 HZ2 LYS A 3 8.216 -0.761 -5.005 1.00 1.10 H new ATOM 0 HZ3 LYS A 3 6.534 -0.556 -4.892 1.00 1.10 H new ATOM 49 N TYR A 4 5.515 -5.396 1.120 1.00 3.13 N ATOM 50 CA TYR A 4 5.545 -6.381 2.194 1.00 21.45 C ATOM 51 C TYR A 4 4.722 -7.612 1.827 1.00 20.44 C ATOM 52 O TYR A 4 5.209 -8.740 1.895 1.00 22.33 O ATOM 53 CB TYR A 4 5.016 -5.768 3.492 1.00 34.51 C ATOM 54 CG TYR A 4 5.028 -4.257 3.497 1.00 50.52 C ATOM 55 CD1 TYR A 4 6.163 -3.553 3.880 1.00 13.51 C ATOM 56 CD2 TYR A 4 3.905 -3.532 3.117 1.00 72.02 C ATOM 57 CE1 TYR A 4 6.178 -2.171 3.887 1.00 61.23 C ATOM 58 CE2 TYR A 4 3.912 -2.151 3.119 1.00 54.52 C ATOM 59 CZ TYR A 4 5.050 -1.475 3.505 1.00 3.20 C ATOM 60 OH TYR A 4 5.062 -0.099 3.509 1.00 41.22 O ATOM 0 H TYR A 4 4.945 -4.574 1.318 1.00 3.13 H new ATOM 0 HA TYR A 4 6.580 -6.689 2.341 1.00 21.45 H new ATOM 0 HB2 TYR A 4 3.996 -6.115 3.659 1.00 34.51 H new ATOM 0 HB3 TYR A 4 5.617 -6.130 4.326 1.00 34.51 H new ATOM 0 HD1 TYR A 4 7.049 -4.095 4.177 1.00 13.51 H new ATOM 0 HD2 TYR A 4 3.011 -4.058 2.815 1.00 72.02 H new ATOM 0 HE1 TYR A 4 7.068 -1.639 4.190 1.00 61.23 H new ATOM 0 HE2 TYR A 4 3.031 -1.603 2.820 1.00 54.52 H new ATOM 0 HH TYR A 4 4.190 0.237 3.213 1.00 41.22 H new ATOM 70 N GLU A 5 3.471 -7.385 1.438 1.00 64.43 N ATOM 71 CA GLU A 5 2.580 -8.476 1.060 1.00 40.22 C ATOM 72 C GLU A 5 3.127 -9.233 -0.147 1.00 4.31 C ATOM 73 O GLU A 5 2.591 -10.269 -0.537 1.00 21.31 O ATOM 74 CB GLU A 5 1.183 -7.937 0.746 1.00 12.55 C ATOM 75 CG GLU A 5 0.516 -7.251 1.927 1.00 20.13 C ATOM 76 CD GLU A 5 0.696 -8.016 3.224 1.00 60.51 C ATOM 77 OE1 GLU A 5 -0.024 -9.016 3.429 1.00 52.34 O ATOM 78 OE2 GLU A 5 1.558 -7.616 4.034 1.00 50.50 O ATOM 0 H GLU A 5 3.052 -6.457 1.376 1.00 64.43 H new ATOM 0 HA GLU A 5 2.516 -9.166 1.901 1.00 40.22 H new ATOM 0 HB2 GLU A 5 1.253 -7.231 -0.082 1.00 12.55 H new ATOM 0 HB3 GLU A 5 0.552 -8.760 0.411 1.00 12.55 H new ATOM 0 HG2 GLU A 5 0.929 -6.249 2.041 1.00 20.13 H new ATOM 0 HG3 GLU A 5 -0.548 -7.136 1.722 1.00 20.13 H new ATOM 85 N GLN A 6 4.198 -8.706 -0.733 1.00 13.41 N ATOM 86 CA GLN A 6 4.817 -9.331 -1.896 1.00 12.53 C ATOM 87 C GLN A 6 5.961 -10.248 -1.476 1.00 74.13 C ATOM 88 O GLN A 6 6.179 -11.299 -2.079 1.00 20.54 O ATOM 89 CB GLN A 6 5.332 -8.262 -2.861 1.00 63.03 C ATOM 90 CG GLN A 6 4.514 -8.150 -4.138 1.00 1.34 C ATOM 91 CD GLN A 6 5.290 -8.577 -5.368 1.00 20.22 C ATOM 92 OE1 GLN A 6 6.266 -7.934 -5.755 1.00 54.43 O ATOM 93 NE2 GLN A 6 4.860 -9.669 -5.990 1.00 11.15 N ATOM 0 H GLN A 6 4.654 -7.849 -0.422 1.00 13.41 H new ATOM 0 HA GLN A 6 4.061 -9.932 -2.401 1.00 12.53 H new ATOM 0 HB2 GLN A 6 5.333 -7.297 -2.354 1.00 63.03 H new ATOM 0 HB3 GLN A 6 6.367 -8.487 -3.121 1.00 63.03 H new ATOM 0 HG2 GLN A 6 3.619 -8.765 -4.046 1.00 1.34 H new ATOM 0 HG3 GLN A 6 4.181 -7.119 -4.263 1.00 1.34 H new ATOM 0 HE21 GLN A 6 4.047 -10.171 -5.635 1.00 11.15 H new ATOM 0 HE22 GLN A 6 5.343 -10.005 -6.823 1.00 11.15 H new ATOM 102 N TYR A 7 6.688 -9.843 -0.441 1.00 35.42 N ATOM 103 CA TYR A 7 7.811 -10.628 0.057 1.00 0.24 C ATOM 104 C TYR A 7 7.412 -11.427 1.294 1.00 35.01 C ATOM 105 O TYR A 7 8.063 -12.410 1.648 1.00 31.14 O ATOM 106 CB TYR A 7 8.992 -9.714 0.387 1.00 42.40 C ATOM 107 CG TYR A 7 8.989 -9.211 1.813 1.00 43.31 C ATOM 108 CD1 TYR A 7 9.323 -10.051 2.868 1.00 44.04 C ATOM 109 CD2 TYR A 7 8.653 -7.894 2.105 1.00 23.41 C ATOM 110 CE1 TYR A 7 9.321 -9.596 4.172 1.00 42.21 C ATOM 111 CE2 TYR A 7 8.650 -7.430 3.406 1.00 31.13 C ATOM 112 CZ TYR A 7 8.984 -8.285 4.436 1.00 10.31 C ATOM 113 OH TYR A 7 8.982 -7.827 5.734 1.00 40.02 O ATOM 0 H TYR A 7 6.520 -8.976 0.069 1.00 35.42 H new ATOM 0 HA TYR A 7 8.107 -11.327 -0.725 1.00 0.24 H new ATOM 0 HB2 TYR A 7 9.921 -10.254 0.203 1.00 42.40 H new ATOM 0 HB3 TYR A 7 8.980 -8.860 -0.291 1.00 42.40 H new ATOM 0 HD1 TYR A 7 9.589 -11.078 2.665 1.00 44.04 H new ATOM 0 HD2 TYR A 7 8.390 -7.222 1.301 1.00 23.41 H new ATOM 0 HE1 TYR A 7 9.582 -10.263 4.980 1.00 42.21 H new ATOM 0 HE2 TYR A 7 8.388 -6.404 3.616 1.00 31.13 H new ATOM 0 HH TYR A 7 8.723 -6.882 5.747 1.00 40.02 H new ATOM 123 N ILE A 8 6.336 -10.998 1.946 1.00 42.31 N ATOM 124 CA ILE A 8 5.848 -11.673 3.142 1.00 70.34 C ATOM 125 C ILE A 8 4.887 -12.801 2.782 1.00 31.20 C ATOM 126 O ILE A 8 4.589 -13.665 3.607 1.00 64.40 O ATOM 127 CB ILE A 8 5.137 -10.692 4.092 1.00 2.21 C ATOM 128 CG1 ILE A 8 5.174 -11.221 5.527 1.00 12.13 C ATOM 129 CG2 ILE A 8 3.702 -10.464 3.642 1.00 32.41 C ATOM 130 CD1 ILE A 8 6.324 -10.674 6.344 1.00 71.02 C ATOM 0 H ILE A 8 5.786 -10.186 1.666 1.00 42.31 H new ATOM 0 HA ILE A 8 6.720 -12.088 3.648 1.00 70.34 H new ATOM 0 HB ILE A 8 5.661 -9.737 4.063 1.00 2.21 H new ATOM 0 HG12 ILE A 8 4.236 -10.970 6.022 1.00 12.13 H new ATOM 0 HG13 ILE A 8 5.241 -12.309 5.503 1.00 12.13 H new ATOM 0 HG21 ILE A 8 3.213 -9.768 4.324 1.00 32.41 H new ATOM 0 HG22 ILE A 8 3.698 -10.048 2.635 1.00 32.41 H new ATOM 0 HG23 ILE A 8 3.165 -11.412 3.645 1.00 32.41 H new ATOM 0 HD11 ILE A 8 6.287 -11.092 7.350 1.00 71.02 H new ATOM 0 HD12 ILE A 8 7.268 -10.947 5.872 1.00 71.02 H new ATOM 0 HD13 ILE A 8 6.247 -9.588 6.399 1.00 71.02 H new ATOM 142 N LYS A 9 4.405 -12.788 1.544 1.00 71.21 N ATOM 143 CA LYS A 9 3.479 -13.811 1.072 1.00 65.32 C ATOM 144 C LYS A 9 4.220 -15.103 0.740 1.00 74.03 C ATOM 145 O LYS A 9 3.601 -16.126 0.448 1.00 73.30 O ATOM 146 CB LYS A 9 2.722 -13.313 -0.161 1.00 63.45 C ATOM 147 CG LYS A 9 3.627 -12.965 -1.331 1.00 11.32 C ATOM 148 CD LYS A 9 2.883 -13.042 -2.653 1.00 50.45 C ATOM 149 CE LYS A 9 2.976 -14.431 -3.265 1.00 73.12 C ATOM 150 NZ LYS A 9 4.363 -14.753 -3.702 1.00 35.43 N ATOM 0 H LYS A 9 4.640 -12.080 0.849 1.00 71.21 H new ATOM 0 HA LYS A 9 2.765 -14.017 1.870 1.00 65.32 H new ATOM 0 HB2 LYS A 9 2.013 -14.079 -0.476 1.00 63.45 H new ATOM 0 HB3 LYS A 9 2.140 -12.433 0.111 1.00 63.45 H new ATOM 0 HG2 LYS A 9 4.028 -11.960 -1.196 1.00 11.32 H new ATOM 0 HG3 LYS A 9 4.477 -13.647 -1.350 1.00 11.32 H new ATOM 0 HD2 LYS A 9 1.836 -12.781 -2.498 1.00 50.45 H new ATOM 0 HD3 LYS A 9 3.295 -12.309 -3.347 1.00 50.45 H new ATOM 0 HE2 LYS A 9 2.643 -15.171 -2.537 1.00 73.12 H new ATOM 0 HE3 LYS A 9 2.302 -14.498 -4.119 1.00 73.12 H new ATOM 0 HZ1 LYS A 9 4.333 -15.478 -4.447 1.00 35.43 H new ATOM 0 HZ2 LYS A 9 4.818 -13.895 -4.073 1.00 35.43 H new ATOM 0 HZ3 LYS A 9 4.908 -15.111 -2.892 1.00 35.43 H new ATOM 164 N TRP A 10 5.546 -15.048 0.788 1.00 74.44 N ATOM 165 CA TRP A 10 6.370 -16.215 0.493 1.00 35.41 C ATOM 166 C TRP A 10 6.239 -17.265 1.591 1.00 2.13 C ATOM 167 O TRP A 10 5.854 -18.409 1.347 1.00 3.33 O ATOM 168 CB TRP A 10 7.834 -15.804 0.335 1.00 62.34 C ATOM 169 CG TRP A 10 8.206 -15.461 -1.076 1.00 74.44 C ATOM 170 CD1 TRP A 10 8.440 -14.215 -1.582 1.00 44.32 C ATOM 171 CD2 TRP A 10 8.383 -16.377 -2.163 1.00 33.24 C ATOM 172 NE1 TRP A 10 8.753 -14.300 -2.918 1.00 32.44 N ATOM 173 CE2 TRP A 10 8.725 -15.616 -3.297 1.00 61.15 C ATOM 174 CE3 TRP A 10 8.288 -17.766 -2.287 1.00 14.24 C ATOM 175 CZ2 TRP A 10 8.970 -16.199 -4.538 1.00 25.01 C ATOM 176 CZ3 TRP A 10 8.531 -18.343 -3.518 1.00 41.34 C ATOM 177 CH2 TRP A 10 8.870 -17.561 -4.631 1.00 1.44 C ATOM 0 H TRP A 10 6.073 -14.209 1.028 1.00 74.44 H new ATOM 0 HA TRP A 10 6.019 -16.650 -0.443 1.00 35.41 H new ATOM 0 HB2 TRP A 10 8.034 -14.945 0.975 1.00 62.34 H new ATOM 0 HB3 TRP A 10 8.472 -16.616 0.684 1.00 62.34 H new ATOM 0 HD1 TRP A 10 8.387 -13.297 -1.016 1.00 44.32 H new ATOM 0 HE1 TRP A 10 8.971 -13.512 -3.528 1.00 32.44 H new ATOM 0 HE3 TRP A 10 8.029 -18.377 -1.435 1.00 14.24 H new ATOM 0 HZ2 TRP A 10 9.230 -15.598 -5.397 1.00 25.01 H new ATOM 0 HZ3 TRP A 10 8.459 -19.415 -3.625 1.00 41.34 H new ATOM 0 HH2 TRP A 10 9.056 -18.042 -5.580 1.00 1.44 H new ATOM 188 N PRO A 11 6.567 -16.870 2.831 1.00 73.14 N ATOM 189 CA PRO A 11 6.493 -17.763 3.991 1.00 2.21 C ATOM 190 C PRO A 11 5.056 -18.100 4.373 1.00 71.23 C ATOM 191 O PRO A 11 4.743 -19.246 4.698 1.00 51.44 O ATOM 192 CB PRO A 11 7.166 -16.955 5.103 1.00 1.44 C ATOM 193 CG PRO A 11 6.990 -15.532 4.698 1.00 61.04 C ATOM 194 CD PRO A 11 7.033 -15.522 3.195 1.00 44.24 C ATOM 0 HA PRO A 11 6.968 -18.725 3.796 1.00 2.21 H new ATOM 0 HB2 PRO A 11 6.703 -17.151 6.070 1.00 1.44 H new ATOM 0 HB3 PRO A 11 8.221 -17.212 5.196 1.00 1.44 H new ATOM 0 HG2 PRO A 11 6.043 -15.136 5.064 1.00 61.04 H new ATOM 0 HG3 PRO A 11 7.779 -14.907 5.115 1.00 61.04 H new ATOM 0 HD2 PRO A 11 6.387 -14.748 2.780 1.00 44.24 H new ATOM 0 HD3 PRO A 11 8.040 -15.331 2.823 1.00 44.24 H new ATOM 202 N TRP A 12 4.187 -17.097 4.331 1.00 72.12 N ATOM 203 CA TRP A 12 2.782 -17.289 4.672 1.00 13.41 C ATOM 204 C TRP A 12 2.194 -18.474 3.914 1.00 50.53 C ATOM 205 O TRP A 12 1.316 -19.173 4.420 1.00 23.01 O ATOM 206 CB TRP A 12 1.983 -16.022 4.362 1.00 51.32 C ATOM 207 CG TRP A 12 2.399 -14.841 5.186 1.00 53.34 C ATOM 208 CD1 TRP A 12 2.019 -13.541 5.005 1.00 22.23 C ATOM 209 CD2 TRP A 12 3.275 -14.851 6.318 1.00 61.42 C ATOM 210 NE1 TRP A 12 2.607 -12.743 5.957 1.00 20.42 N ATOM 211 CE2 TRP A 12 3.381 -13.523 6.775 1.00 64.22 C ATOM 212 CE3 TRP A 12 3.978 -15.854 6.991 1.00 5.31 C ATOM 213 CZ2 TRP A 12 4.164 -13.175 7.873 1.00 54.54 C ATOM 214 CZ3 TRP A 12 4.755 -15.506 8.080 1.00 14.13 C ATOM 215 CH2 TRP A 12 4.842 -14.176 8.513 1.00 53.01 C ATOM 0 H TRP A 12 4.430 -16.143 4.064 1.00 72.12 H new ATOM 0 HA TRP A 12 2.719 -17.498 5.740 1.00 13.41 H new ATOM 0 HB2 TRP A 12 2.098 -15.778 3.306 1.00 51.32 H new ATOM 0 HB3 TRP A 12 0.924 -16.219 4.530 1.00 51.32 H new ATOM 0 HD1 TRP A 12 1.355 -13.192 4.228 1.00 22.23 H new ATOM 0 HE1 TRP A 12 2.487 -11.734 6.041 1.00 20.42 H new ATOM 0 HE3 TRP A 12 3.915 -16.882 6.666 1.00 5.31 H new ATOM 0 HZ2 TRP A 12 4.233 -12.150 8.208 1.00 54.54 H new ATOM 0 HZ3 TRP A 12 5.305 -16.272 8.606 1.00 14.13 H new ATOM 0 HH2 TRP A 12 5.456 -13.937 9.369 1.00 53.01 H new ATOM 226 N TYR A 13 2.683 -18.694 2.698 1.00 13.34 N ATOM 227 CA TYR A 13 2.204 -19.793 1.870 1.00 74.44 C ATOM 228 C TYR A 13 2.048 -21.068 2.693 1.00 60.42 C ATOM 229 O TYR A 13 0.965 -21.650 2.759 1.00 21.35 O ATOM 230 CB TYR A 13 3.165 -20.039 0.705 1.00 0.15 C ATOM 231 CG TYR A 13 2.684 -19.467 -0.609 1.00 15.55 C ATOM 232 CD1 TYR A 13 2.072 -18.220 -0.663 1.00 50.11 C ATOM 233 CD2 TYR A 13 2.839 -20.172 -1.795 1.00 60.21 C ATOM 234 CE1 TYR A 13 1.630 -17.693 -1.861 1.00 72.12 C ATOM 235 CE2 TYR A 13 2.401 -19.653 -2.998 1.00 3.41 C ATOM 236 CZ TYR A 13 1.797 -18.413 -3.026 1.00 2.02 C ATOM 237 OH TYR A 13 1.358 -17.893 -4.222 1.00 4.53 O ATOM 0 H TYR A 13 3.411 -18.125 2.265 1.00 13.34 H new ATOM 0 HA TYR A 13 1.227 -19.516 1.474 1.00 74.44 H new ATOM 0 HB2 TYR A 13 4.135 -19.604 0.947 1.00 0.15 H new ATOM 0 HB3 TYR A 13 3.316 -21.112 0.591 1.00 0.15 H new ATOM 0 HD1 TYR A 13 1.940 -17.654 0.247 1.00 50.11 H new ATOM 0 HD2 TYR A 13 3.310 -21.144 -1.777 1.00 60.21 H new ATOM 0 HE1 TYR A 13 1.156 -16.723 -1.886 1.00 72.12 H new ATOM 0 HE2 TYR A 13 2.531 -20.215 -3.911 1.00 3.41 H new ATOM 0 HH TYR A 13 1.553 -18.525 -4.945 1.00 4.53 H new ATOM 247 N VAL A 14 3.139 -21.497 3.320 1.00 60.13 N ATOM 248 CA VAL A 14 3.125 -22.702 4.141 1.00 44.12 C ATOM 249 C VAL A 14 1.854 -22.782 4.978 1.00 11.11 C ATOM 250 O VAL A 14 1.329 -23.868 5.225 1.00 11.53 O ATOM 251 CB VAL A 14 4.348 -22.757 5.077 1.00 75.25 C ATOM 252 CG1 VAL A 14 5.637 -22.654 4.277 1.00 5.52 C ATOM 253 CG2 VAL A 14 4.268 -21.655 6.122 1.00 42.44 C ATOM 0 H VAL A 14 4.044 -21.028 3.275 1.00 60.13 H new ATOM 0 HA VAL A 14 3.160 -23.551 3.458 1.00 44.12 H new ATOM 0 HB VAL A 14 4.346 -23.716 5.594 1.00 75.25 H new ATOM 0 HG11 VAL A 14 6.490 -22.695 4.954 1.00 5.52 H new ATOM 0 HG12 VAL A 14 5.694 -23.483 3.571 1.00 5.52 H new ATOM 0 HG13 VAL A 14 5.652 -21.711 3.731 1.00 5.52 H new ATOM 0 HG21 VAL A 14 5.139 -21.708 6.775 1.00 42.44 H new ATOM 0 HG22 VAL A 14 4.245 -20.685 5.626 1.00 42.44 H new ATOM 0 HG23 VAL A 14 3.362 -21.781 6.715 1.00 42.44 H new ATOM 263 N TRP A 15 1.364 -21.626 5.411 1.00 20.02 N ATOM 264 CA TRP A 15 0.153 -21.565 6.221 1.00 35.12 C ATOM 265 C TRP A 15 -1.087 -21.456 5.340 1.00 63.33 C ATOM 266 O TRP A 15 -2.013 -22.260 5.452 1.00 72.20 O ATOM 267 CB TRP A 15 0.216 -20.377 7.182 1.00 41.30 C ATOM 268 CG TRP A 15 -1.093 -20.082 7.850 1.00 61.30 C ATOM 269 CD1 TRP A 15 -1.791 -18.909 7.805 1.00 65.12 C ATOM 270 CD2 TRP A 15 -1.860 -20.976 8.664 1.00 25.14 C ATOM 271 NE1 TRP A 15 -2.945 -19.020 8.542 1.00 3.32 N ATOM 272 CE2 TRP A 15 -3.011 -20.278 9.079 1.00 62.20 C ATOM 273 CE3 TRP A 15 -1.687 -22.298 9.082 1.00 23.32 C ATOM 274 CZ2 TRP A 15 -3.981 -20.859 9.891 1.00 71.30 C ATOM 275 CZ3 TRP A 15 -2.650 -22.874 9.888 1.00 15.53 C ATOM 276 CH2 TRP A 15 -3.786 -22.155 10.285 1.00 32.12 C ATOM 0 H TRP A 15 1.786 -20.719 5.215 1.00 20.02 H new ATOM 0 HA TRP A 15 0.086 -22.487 6.798 1.00 35.12 H new ATOM 0 HB2 TRP A 15 0.968 -20.576 7.945 1.00 41.30 H new ATOM 0 HB3 TRP A 15 0.543 -19.493 6.635 1.00 41.30 H new ATOM 0 HD1 TRP A 15 -1.481 -18.024 7.269 1.00 65.12 H new ATOM 0 HE1 TRP A 15 -3.640 -18.284 8.669 1.00 3.32 H new ATOM 0 HE3 TRP A 15 -0.815 -22.860 8.780 1.00 23.32 H new ATOM 0 HZ2 TRP A 15 -4.856 -20.307 10.199 1.00 71.30 H new ATOM 0 HZ3 TRP A 15 -2.526 -23.895 10.218 1.00 15.53 H new ATOM 0 HH2 TRP A 15 -4.522 -22.633 10.914 1.00 32.12 H new ATOM 287 N LEU A 16 -1.098 -20.458 4.463 1.00 61.52 N ATOM 288 CA LEU A 16 -2.225 -20.245 3.561 1.00 5.00 C ATOM 289 C LEU A 16 -1.751 -20.129 2.116 1.00 62.23 C ATOM 290 O LEU A 16 -0.978 -19.235 1.775 1.00 41.21 O ATOM 291 CB LEU A 16 -2.991 -18.983 3.961 1.00 74.30 C ATOM 292 CG LEU A 16 -3.900 -18.381 2.888 1.00 23.52 C ATOM 293 CD1 LEU A 16 -5.181 -17.848 3.511 1.00 64.31 C ATOM 294 CD2 LEU A 16 -3.173 -17.279 2.131 1.00 32.05 C ATOM 0 H LEU A 16 -0.340 -19.784 4.357 1.00 61.52 H new ATOM 0 HA LEU A 16 -2.889 -21.106 3.638 1.00 5.00 H new ATOM 0 HB2 LEU A 16 -3.599 -19.213 4.836 1.00 74.30 H new ATOM 0 HB3 LEU A 16 -2.269 -18.225 4.264 1.00 74.30 H new ATOM 0 HG LEU A 16 -4.165 -19.166 2.180 1.00 23.52 H new ATOM 0 HD11 LEU A 16 -5.815 -17.424 2.733 1.00 64.31 H new ATOM 0 HD12 LEU A 16 -5.710 -18.662 4.007 1.00 64.31 H new ATOM 0 HD13 LEU A 16 -4.937 -17.076 4.241 1.00 64.31 H new ATOM 0 HD21 LEU A 16 -3.834 -16.862 1.372 1.00 32.05 H new ATOM 0 HD22 LEU A 16 -2.878 -16.493 2.827 1.00 32.05 H new ATOM 0 HD23 LEU A 16 -2.285 -17.691 1.652 1.00 32.05 H new ATOM 306 N GLY A 17 -2.222 -21.040 1.269 1.00 40.31 N ATOM 307 CA GLY A 17 -1.837 -21.021 -0.130 1.00 54.33 C ATOM 308 C GLY A 17 -0.766 -22.044 -0.451 1.00 4.51 C ATOM 309 O GLY A 17 -0.419 -22.247 -1.615 1.00 12.52 O ATOM 0 H GLY A 17 -2.863 -21.790 1.527 1.00 40.31 H new ATOM 0 HA2 GLY A 17 -2.715 -21.212 -0.748 1.00 54.33 H new ATOM 0 HA3 GLY A 17 -1.475 -20.026 -0.390 1.00 54.33 H new ATOM 313 N PHE A 18 -0.237 -22.689 0.584 1.00 54.12 N ATOM 314 CA PHE A 18 0.804 -23.695 0.407 1.00 53.51 C ATOM 315 C PHE A 18 0.410 -24.701 -0.670 1.00 62.12 C ATOM 316 O PHE A 18 0.813 -25.863 -0.624 1.00 41.24 O ATOM 317 CB PHE A 18 1.070 -24.421 1.727 1.00 62.01 C ATOM 318 CG PHE A 18 -0.172 -24.965 2.373 1.00 22.00 C ATOM 319 CD1 PHE A 18 -0.916 -24.183 3.242 1.00 23.32 C ATOM 320 CD2 PHE A 18 -0.596 -26.258 2.111 1.00 42.21 C ATOM 321 CE1 PHE A 18 -2.058 -24.682 3.839 1.00 54.23 C ATOM 322 CE2 PHE A 18 -1.738 -26.762 2.704 1.00 10.41 C ATOM 323 CZ PHE A 18 -2.471 -25.972 3.568 1.00 22.14 C ATOM 0 H PHE A 18 -0.512 -22.533 1.554 1.00 54.12 H new ATOM 0 HA PHE A 18 1.715 -23.188 0.089 1.00 53.51 H new ATOM 0 HB2 PHE A 18 1.766 -25.241 1.548 1.00 62.01 H new ATOM 0 HB3 PHE A 18 1.558 -23.734 2.418 1.00 62.01 H new ATOM 0 HD1 PHE A 18 -0.600 -23.173 3.455 1.00 23.32 H new ATOM 0 HD2 PHE A 18 -0.027 -26.879 1.435 1.00 42.21 H new ATOM 0 HE1 PHE A 18 -2.627 -24.064 4.517 1.00 54.23 H new ATOM 0 HE2 PHE A 18 -2.057 -27.772 2.492 1.00 10.41 H new ATOM 0 HZ PHE A 18 -3.365 -26.362 4.031 1.00 22.14 H new TER 333 PHE A 18