USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0412 X(o=-0.041,f=-0.36) USER MOD Single : A 11 SER OG : rot -146:sc= -1.04 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.383 -0.992 -3.361 1.00 51.02 N ATOM 16 CA VAL A 2 2.559 -2.211 -4.141 1.00 31.42 C ATOM 17 C VAL A 2 1.221 -2.739 -4.645 1.00 34.30 C ATOM 18 O VAL A 2 1.169 -3.703 -5.410 1.00 43.40 O ATOM 19 CB VAL A 2 3.254 -3.310 -3.315 1.00 34.32 C ATOM 20 CG1 VAL A 2 3.677 -4.464 -4.210 1.00 60.54 C ATOM 21 CG2 VAL A 2 4.449 -2.739 -2.567 1.00 14.22 C ATOM 0 HA VAL A 2 3.189 -1.954 -4.993 1.00 31.42 H new ATOM 0 HB VAL A 2 2.544 -3.692 -2.581 1.00 34.32 H new ATOM 0 HG11 VAL A 2 4.166 -5.230 -3.609 1.00 60.54 H new ATOM 0 HG12 VAL A 2 2.798 -4.889 -4.695 1.00 60.54 H new ATOM 0 HG13 VAL A 2 4.370 -4.101 -4.969 1.00 60.54 H new ATOM 0 HG21 VAL A 2 4.928 -3.529 -1.989 1.00 14.22 H new ATOM 0 HG22 VAL A 2 5.163 -2.328 -3.281 1.00 14.22 H new ATOM 0 HG23 VAL A 2 4.114 -1.950 -1.894 1.00 14.22 H new ATOM 31 N PHE A 3 0.138 -2.102 -4.212 1.00 1.24 N ATOM 32 CA PHE A 3 -1.202 -2.507 -4.619 1.00 32.34 C ATOM 33 C PHE A 3 -1.514 -2.016 -6.029 1.00 14.30 C ATOM 34 O PHE A 3 -2.318 -2.615 -6.744 1.00 3.00 O ATOM 35 CB PHE A 3 -2.242 -1.966 -3.636 1.00 14.13 C ATOM 36 CG PHE A 3 -2.161 -2.591 -2.272 1.00 74.34 C ATOM 37 CD1 PHE A 3 -2.723 -3.835 -2.032 1.00 12.22 C ATOM 38 CD2 PHE A 3 -1.523 -1.936 -1.232 1.00 11.11 C ATOM 39 CE1 PHE A 3 -2.651 -4.412 -0.778 1.00 42.01 C ATOM 40 CE2 PHE A 3 -1.447 -2.508 0.024 1.00 71.40 C ATOM 41 CZ PHE A 3 -2.011 -3.749 0.251 1.00 41.43 C ATOM 0 H PHE A 3 0.163 -1.303 -3.579 1.00 1.24 H new ATOM 0 HA PHE A 3 -1.242 -3.596 -4.616 1.00 32.34 H new ATOM 0 HB2 PHE A 3 -2.114 -0.888 -3.541 1.00 14.13 H new ATOM 0 HB3 PHE A 3 -3.238 -2.134 -4.045 1.00 14.13 H new ATOM 0 HD1 PHE A 3 -3.223 -4.359 -2.833 1.00 12.22 H new ATOM 0 HD2 PHE A 3 -1.079 -0.966 -1.404 1.00 11.11 H new ATOM 0 HE1 PHE A 3 -3.095 -5.381 -0.603 1.00 42.01 H new ATOM 0 HE2 PHE A 3 -0.948 -1.986 0.827 1.00 71.40 H new ATOM 0 HZ PHE A 3 -1.952 -4.199 1.231 1.00 41.43 H new ATOM 51 N VAL A 4 -0.874 -0.920 -6.423 1.00 4.44 N ATOM 52 CA VAL A 4 -1.081 -0.346 -7.747 1.00 35.50 C ATOM 53 C VAL A 4 -0.132 -0.963 -8.768 1.00 4.22 C ATOM 54 O VAL A 4 -0.531 -1.286 -9.886 1.00 61.43 O ATOM 55 CB VAL A 4 -0.884 1.181 -7.735 1.00 2.01 C ATOM 56 CG1 VAL A 4 -1.290 1.783 -9.071 1.00 72.24 C ATOM 57 CG2 VAL A 4 -1.671 1.811 -6.596 1.00 32.32 C ATOM 0 H VAL A 4 -0.207 -0.411 -5.843 1.00 4.44 H new ATOM 0 HA VAL A 4 -2.110 -0.569 -8.031 1.00 35.50 H new ATOM 0 HB VAL A 4 0.174 1.392 -7.576 1.00 2.01 H new ATOM 0 HG11 VAL A 4 -1.144 2.863 -9.043 1.00 72.24 H new ATOM 0 HG12 VAL A 4 -0.678 1.354 -9.864 1.00 72.24 H new ATOM 0 HG13 VAL A 4 -2.340 1.564 -9.265 1.00 72.24 H new ATOM 0 HG21 VAL A 4 -1.520 2.890 -6.603 1.00 32.32 H new ATOM 0 HG22 VAL A 4 -2.731 1.592 -6.722 1.00 32.32 H new ATOM 0 HG23 VAL A 4 -1.326 1.402 -5.646 1.00 32.32 H new ATOM 67 N SER A 5 1.128 -1.123 -8.375 1.00 30.04 N ATOM 68 CA SER A 5 2.137 -1.698 -9.257 1.00 12.13 C ATOM 69 C SER A 5 1.783 -3.137 -9.622 1.00 2.54 C ATOM 70 O SER A 5 2.134 -3.621 -10.698 1.00 5.34 O ATOM 71 CB SER A 5 3.513 -1.652 -8.590 1.00 61.51 C ATOM 72 OG SER A 5 3.580 -2.550 -7.496 1.00 33.51 O ATOM 0 H SER A 5 1.474 -0.862 -7.452 1.00 30.04 H new ATOM 0 HA SER A 5 2.165 -1.106 -10.172 1.00 12.13 H new ATOM 0 HB2 SER A 5 4.283 -1.904 -9.319 1.00 61.51 H new ATOM 0 HB3 SER A 5 3.720 -0.639 -8.246 1.00 61.51 H new ATOM 0 HG SER A 5 4.470 -2.503 -7.088 1.00 33.51 H new ATOM 78 N VAL A 6 1.085 -3.815 -8.717 1.00 30.33 N ATOM 79 CA VAL A 6 0.682 -5.198 -8.942 1.00 71.32 C ATOM 80 C VAL A 6 -0.560 -5.272 -9.824 1.00 22.14 C ATOM 81 O VAL A 6 -0.804 -6.280 -10.487 1.00 44.05 O ATOM 82 CB VAL A 6 0.399 -5.924 -7.613 1.00 73.05 C ATOM 83 CG1 VAL A 6 -0.876 -5.393 -6.976 1.00 11.21 C ATOM 84 CG2 VAL A 6 0.307 -7.426 -7.836 1.00 63.13 C ATOM 0 H VAL A 6 0.787 -3.429 -7.821 1.00 30.33 H new ATOM 0 HA VAL A 6 1.513 -5.691 -9.447 1.00 71.32 H new ATOM 0 HB VAL A 6 1.226 -5.731 -6.930 1.00 73.05 H new ATOM 0 HG11 VAL A 6 -1.060 -5.917 -6.038 1.00 11.21 H new ATOM 0 HG12 VAL A 6 -0.768 -4.326 -6.780 1.00 11.21 H new ATOM 0 HG13 VAL A 6 -1.715 -5.554 -7.653 1.00 11.21 H new ATOM 0 HG21 VAL A 6 0.107 -7.923 -6.887 1.00 63.13 H new ATOM 0 HG22 VAL A 6 -0.501 -7.641 -8.536 1.00 63.13 H new ATOM 0 HG23 VAL A 6 1.249 -7.791 -8.245 1.00 63.13 H new ATOM 94 N TYR A 7 -1.341 -4.198 -9.826 1.00 35.12 N ATOM 95 CA TYR A 7 -2.560 -4.141 -10.625 1.00 20.35 C ATOM 96 C TYR A 7 -2.280 -3.553 -12.004 1.00 51.01 C ATOM 97 O TYR A 7 -2.994 -3.833 -12.968 1.00 41.11 O ATOM 98 CB TYR A 7 -3.625 -3.309 -9.909 1.00 53.33 C ATOM 99 CG TYR A 7 -4.957 -3.286 -10.625 1.00 11.32 C ATOM 100 CD1 TYR A 7 -5.662 -4.460 -10.860 1.00 22.01 C ATOM 101 CD2 TYR A 7 -5.510 -2.090 -11.067 1.00 33.34 C ATOM 102 CE1 TYR A 7 -6.879 -4.444 -11.514 1.00 24.12 C ATOM 103 CE2 TYR A 7 -6.727 -2.065 -11.720 1.00 11.31 C ATOM 104 CZ TYR A 7 -7.407 -3.244 -11.941 1.00 73.04 C ATOM 105 OH TYR A 7 -8.619 -3.223 -12.593 1.00 50.12 O ATOM 0 H TYR A 7 -1.152 -3.355 -9.284 1.00 35.12 H new ATOM 0 HA TYR A 7 -2.929 -5.159 -10.753 1.00 20.35 H new ATOM 0 HB2 TYR A 7 -3.769 -3.705 -8.904 1.00 53.33 H new ATOM 0 HB3 TYR A 7 -3.263 -2.287 -9.800 1.00 53.33 H new ATOM 0 HD1 TYR A 7 -5.252 -5.401 -10.526 1.00 22.01 H new ATOM 0 HD2 TYR A 7 -4.979 -1.165 -10.897 1.00 33.34 H new ATOM 0 HE1 TYR A 7 -7.413 -5.366 -11.690 1.00 24.12 H new ATOM 0 HE2 TYR A 7 -7.144 -1.127 -12.056 1.00 11.31 H new ATOM 0 HH TYR A 7 -8.849 -2.299 -12.826 1.00 50.12 H new ATOM 115 N LEU A 8 -1.236 -2.737 -12.091 1.00 2.42 N ATOM 116 CA LEU A 8 -0.859 -2.108 -13.352 1.00 41.21 C ATOM 117 C LEU A 8 0.117 -2.987 -14.128 1.00 53.45 C ATOM 118 O LEU A 8 0.390 -2.740 -15.302 1.00 73.44 O ATOM 119 CB LEU A 8 -0.233 -0.736 -13.094 1.00 30.11 C ATOM 120 CG LEU A 8 -0.870 0.442 -13.832 1.00 31.13 C ATOM 121 CD1 LEU A 8 -1.478 1.425 -12.843 1.00 74.24 C ATOM 122 CD2 LEU A 8 0.157 1.137 -14.714 1.00 73.31 C ATOM 0 H LEU A 8 -0.635 -2.495 -11.303 1.00 2.42 H new ATOM 0 HA LEU A 8 -1.761 -1.982 -13.951 1.00 41.21 H new ATOM 0 HB2 LEU A 8 -0.276 -0.535 -12.024 1.00 30.11 H new ATOM 0 HB3 LEU A 8 0.821 -0.783 -13.367 1.00 30.11 H new ATOM 0 HG LEU A 8 -1.667 0.059 -14.469 1.00 31.13 H new ATOM 0 HD11 LEU A 8 -1.927 2.257 -13.386 1.00 74.24 H new ATOM 0 HD12 LEU A 8 -2.244 0.921 -12.253 1.00 74.24 H new ATOM 0 HD13 LEU A 8 -0.700 1.802 -12.180 1.00 74.24 H new ATOM 0 HD21 LEU A 8 -0.314 1.973 -15.232 1.00 73.31 H new ATOM 0 HD22 LEU A 8 0.976 1.507 -14.097 1.00 73.31 H new ATOM 0 HD23 LEU A 8 0.546 0.430 -15.446 1.00 73.31 H new ATOM 134 N ASN A 9 0.637 -4.014 -13.465 1.00 1.45 N ATOM 135 CA ASN A 9 1.581 -4.931 -14.093 1.00 2.51 C ATOM 136 C ASN A 9 0.853 -5.945 -14.969 1.00 32.31 C ATOM 137 O ASN A 9 1.023 -5.964 -16.188 1.00 5.10 O ATOM 138 CB ASN A 9 2.404 -5.657 -13.028 1.00 23.45 C ATOM 139 CG ASN A 9 3.071 -6.909 -13.566 1.00 10.41 C ATOM 140 OD1 ASN A 9 3.630 -6.905 -14.663 1.00 55.30 O ATOM 141 ND2 ASN A 9 3.015 -7.988 -12.794 1.00 13.41 N ATOM 0 H ASN A 9 0.421 -4.232 -12.492 1.00 1.45 H new ATOM 0 HA ASN A 9 2.251 -4.347 -14.724 1.00 2.51 H new ATOM 0 HB2 ASN A 9 3.166 -4.982 -12.639 1.00 23.45 H new ATOM 0 HB3 ASN A 9 1.757 -5.924 -12.192 1.00 23.45 H new ATOM 0 HD21 ASN A 9 3.446 -8.859 -13.103 1.00 13.41 H new ATOM 0 HD22 ASN A 9 2.541 -7.946 -11.892 1.00 13.41 H new ATOM 148 N ARG A 10 0.040 -6.787 -14.339 1.00 22.31 N ATOM 149 CA ARG A 10 -0.714 -7.805 -15.060 1.00 62.33 C ATOM 150 C ARG A 10 -1.710 -7.164 -16.023 1.00 24.43 C ATOM 151 O ARG A 10 -2.098 -7.768 -17.022 1.00 74.04 O ATOM 152 CB ARG A 10 -1.452 -8.716 -14.077 1.00 51.24 C ATOM 153 CG ARG A 10 -0.830 -10.096 -13.941 1.00 74.11 C ATOM 154 CD ARG A 10 -1.613 -10.966 -12.970 1.00 5.05 C ATOM 155 NE ARG A 10 -0.998 -12.279 -12.794 1.00 2.04 N ATOM 156 CZ ARG A 10 -1.348 -13.132 -11.837 1.00 63.14 C ATOM 157 NH1 ARG A 10 -2.303 -12.812 -10.976 1.00 13.22 N ATOM 158 NH2 ARG A 10 -0.742 -14.309 -11.742 1.00 3.41 N ATOM 0 H ARG A 10 -0.113 -6.784 -13.331 1.00 22.31 H new ATOM 0 HA ARG A 10 -0.009 -8.402 -15.638 1.00 62.33 H new ATOM 0 HB2 ARG A 10 -1.473 -8.238 -13.098 1.00 51.24 H new ATOM 0 HB3 ARG A 10 -2.487 -8.824 -14.401 1.00 51.24 H new ATOM 0 HG2 ARG A 10 -0.796 -10.579 -14.918 1.00 74.11 H new ATOM 0 HG3 ARG A 10 0.200 -10.000 -13.596 1.00 74.11 H new ATOM 0 HD2 ARG A 10 -1.678 -10.464 -12.005 1.00 5.05 H new ATOM 0 HD3 ARG A 10 -2.633 -11.089 -13.335 1.00 5.05 H new ATOM 0 HE ARG A 10 -0.260 -12.556 -13.441 1.00 2.04 H new ATOM 0 HH11 ARG A 10 -2.772 -11.909 -11.047 1.00 13.22 H new ATOM 0 HH12 ARG A 10 -2.569 -13.469 -10.243 1.00 13.22 H new ATOM 0 HH21 ARG A 10 -0.007 -14.559 -12.404 1.00 3.41 H new ATOM 0 HH22 ARG A 10 -1.011 -14.963 -11.007 1.00 3.41 H new ATOM 172 N SER A 11 -2.118 -5.938 -15.713 1.00 74.11 N ATOM 173 CA SER A 11 -3.072 -5.217 -16.548 1.00 11.23 C ATOM 174 C SER A 11 -2.406 -4.716 -17.826 1.00 23.14 C ATOM 175 O SER A 11 -3.062 -4.539 -18.852 1.00 3.40 O ATOM 176 CB SER A 11 -3.669 -4.039 -15.775 1.00 52.13 C ATOM 177 OG SER A 11 -4.290 -3.116 -16.653 1.00 41.40 O ATOM 0 H SER A 11 -1.803 -5.423 -14.891 1.00 74.11 H new ATOM 0 HA SER A 11 -3.871 -5.906 -16.822 1.00 11.23 H new ATOM 0 HB2 SER A 11 -4.398 -4.406 -15.053 1.00 52.13 H new ATOM 0 HB3 SER A 11 -2.885 -3.536 -15.209 1.00 52.13 H new ATOM 0 HG SER A 11 -4.180 -2.207 -16.304 1.00 41.40 H new ATOM 183 N TRP A 12 -1.099 -4.491 -17.754 1.00 41.32 N ATOM 184 CA TRP A 12 -0.342 -4.010 -18.905 1.00 34.30 C ATOM 185 C TRP A 12 -0.551 -4.919 -20.112 1.00 15.45 C ATOM 186 O TRP A 12 -0.704 -4.445 -21.238 1.00 61.35 O ATOM 187 CB TRP A 12 1.147 -3.929 -18.564 1.00 55.44 C ATOM 188 CG TRP A 12 1.851 -2.796 -19.248 1.00 61.34 C ATOM 189 CD1 TRP A 12 2.083 -2.665 -20.588 1.00 1.02 C ATOM 190 CD2 TRP A 12 2.417 -1.638 -18.626 1.00 15.33 C ATOM 191 NE1 TRP A 12 2.759 -1.494 -20.835 1.00 72.43 N ATOM 192 CE2 TRP A 12 2.975 -0.846 -19.648 1.00 55.33 C ATOM 193 CE3 TRP A 12 2.504 -1.191 -17.304 1.00 71.15 C ATOM 194 CZ2 TRP A 12 3.611 0.365 -19.388 1.00 51.12 C ATOM 195 CZ3 TRP A 12 3.136 0.011 -17.048 1.00 61.40 C ATOM 196 CH2 TRP A 12 3.682 0.778 -18.086 1.00 21.05 C ATOM 0 H TRP A 12 -0.541 -4.634 -16.912 1.00 41.32 H new ATOM 0 HA TRP A 12 -0.705 -3.013 -19.157 1.00 34.30 H new ATOM 0 HB2 TRP A 12 1.260 -3.820 -17.485 1.00 55.44 H new ATOM 0 HB3 TRP A 12 1.628 -4.867 -18.842 1.00 55.44 H new ATOM 0 HD1 TRP A 12 1.780 -3.377 -21.342 1.00 1.02 H new ATOM 0 HE1 TRP A 12 3.052 -1.161 -21.754 1.00 72.43 H new ATOM 0 HE3 TRP A 12 2.085 -1.775 -16.498 1.00 71.15 H new ATOM 0 HZ2 TRP A 12 4.033 0.957 -20.186 1.00 51.12 H new ATOM 0 HZ3 TRP A 12 3.210 0.365 -16.031 1.00 61.40 H new ATOM 0 HH2 TRP A 12 4.168 1.714 -17.853 1.00 21.05 H new ATOM 207 N LEU A 13 -0.558 -6.225 -19.869 1.00 41.32 N ATOM 208 CA LEU A 13 -0.749 -7.200 -20.937 1.00 61.11 C ATOM 209 C LEU A 13 -2.094 -7.906 -20.796 1.00 41.41 C ATOM 210 O LEU A 13 -2.519 -8.637 -21.689 1.00 33.20 O ATOM 211 CB LEU A 13 0.383 -8.229 -20.924 1.00 3.42 C ATOM 212 CG LEU A 13 1.222 -8.320 -22.199 1.00 60.10 C ATOM 213 CD1 LEU A 13 1.934 -7.003 -22.465 1.00 64.10 C ATOM 214 CD2 LEU A 13 2.225 -9.460 -22.097 1.00 70.01 C ATOM 0 H LEU A 13 -0.434 -6.633 -18.942 1.00 41.32 H new ATOM 0 HA LEU A 13 -0.737 -6.667 -21.888 1.00 61.11 H new ATOM 0 HB2 LEU A 13 1.048 -7.998 -20.091 1.00 3.42 H new ATOM 0 HB3 LEU A 13 -0.047 -9.211 -20.725 1.00 3.42 H new ATOM 0 HG LEU A 13 0.555 -8.524 -23.036 1.00 60.10 H new ATOM 0 HD11 LEU A 13 2.526 -7.087 -23.376 1.00 64.10 H new ATOM 0 HD12 LEU A 13 1.197 -6.208 -22.583 1.00 64.10 H new ATOM 0 HD13 LEU A 13 2.590 -6.768 -21.627 1.00 64.10 H new ATOM 0 HD21 LEU A 13 2.813 -9.510 -23.013 1.00 70.01 H new ATOM 0 HD22 LEU A 13 2.888 -9.287 -21.249 1.00 70.01 H new ATOM 0 HD23 LEU A 13 1.693 -10.401 -21.956 1.00 70.01 H new ATOM 226 N GLY A 14 -2.760 -7.679 -19.668 1.00 52.40 N ATOM 227 CA GLY A 14 -4.051 -8.298 -19.432 1.00 11.05 C ATOM 228 C GLY A 14 -5.189 -7.529 -20.072 1.00 54.30 C ATOM 229 O GLY A 14 -6.238 -8.098 -20.380 1.00 5.30 O ATOM 0 H GLY A 14 -2.429 -7.078 -18.914 1.00 52.40 H new ATOM 0 HA2 GLY A 14 -4.039 -9.315 -19.823 1.00 11.05 H new ATOM 0 HA3 GLY A 14 -4.225 -8.371 -18.358 1.00 11.05 H new ATOM 233 N LEU A 15 -4.986 -6.231 -20.272 1.00 65.30 N ATOM 234 CA LEU A 15 -6.004 -5.381 -20.879 1.00 32.42 C ATOM 235 C LEU A 15 -5.418 -4.562 -22.024 1.00 72.34 C ATOM 236 O LEU A 15 -5.851 -3.439 -22.282 1.00 72.13 O ATOM 237 CB LEU A 15 -6.611 -4.449 -19.828 1.00 63.44 C ATOM 238 CG LEU A 15 -7.676 -5.065 -18.920 1.00 52.54 C ATOM 239 CD1 LEU A 15 -8.824 -5.624 -19.747 1.00 25.21 C ATOM 240 CD2 LEU A 15 -7.068 -6.150 -18.044 1.00 72.35 C ATOM 0 H LEU A 15 -4.125 -5.744 -20.022 1.00 65.30 H new ATOM 0 HA LEU A 15 -6.787 -6.024 -21.281 1.00 32.42 H new ATOM 0 HB2 LEU A 15 -5.805 -4.067 -19.202 1.00 63.44 H new ATOM 0 HB3 LEU A 15 -7.050 -3.593 -20.341 1.00 63.44 H new ATOM 0 HG LEU A 15 -8.070 -4.282 -18.272 1.00 52.54 H new ATOM 0 HD11 LEU A 15 -9.572 -6.058 -19.084 1.00 25.21 H new ATOM 0 HD12 LEU A 15 -9.277 -4.822 -20.330 1.00 25.21 H new ATOM 0 HD13 LEU A 15 -8.446 -6.393 -20.421 1.00 25.21 H new ATOM 0 HD21 LEU A 15 -7.841 -6.577 -17.405 1.00 72.35 H new ATOM 0 HD22 LEU A 15 -6.646 -6.932 -18.674 1.00 72.35 H new ATOM 0 HD23 LEU A 15 -6.282 -5.719 -17.424 1.00 72.35 H new ATOM 252 N ARG A 16 -4.433 -5.133 -22.709 1.00 63.04 N ATOM 253 CA ARG A 16 -3.788 -4.456 -23.828 1.00 72.23 C ATOM 254 C ARG A 16 -3.340 -3.053 -23.430 1.00 23.24 C ATOM 255 O ARG A 16 -3.379 -2.125 -24.237 1.00 41.41 O ATOM 256 CB ARG A 16 -4.741 -4.378 -25.022 1.00 71.55 C ATOM 257 CG ARG A 16 -4.042 -4.093 -26.342 1.00 14.23 C ATOM 258 CD ARG A 16 -3.579 -5.375 -27.015 1.00 43.25 C ATOM 259 NE ARG A 16 -4.381 -5.695 -28.193 1.00 30.41 N ATOM 260 CZ ARG A 16 -4.281 -5.049 -29.349 1.00 4.10 C ATOM 261 NH1 ARG A 16 -3.416 -4.052 -29.482 1.00 73.20 N ATOM 262 NH2 ARG A 16 -5.045 -5.399 -30.375 1.00 73.32 N ATOM 0 H ARG A 16 -4.064 -6.063 -22.509 1.00 63.04 H new ATOM 0 HA ARG A 16 -2.908 -5.034 -24.111 1.00 72.23 H new ATOM 0 HB2 ARG A 16 -5.285 -5.319 -25.104 1.00 71.55 H new ATOM 0 HB3 ARG A 16 -5.480 -3.598 -24.836 1.00 71.55 H new ATOM 0 HG2 ARG A 16 -4.720 -3.557 -27.006 1.00 14.23 H new ATOM 0 HG3 ARG A 16 -3.185 -3.442 -26.168 1.00 14.23 H new ATOM 0 HD2 ARG A 16 -2.533 -5.275 -27.305 1.00 43.25 H new ATOM 0 HD3 ARG A 16 -3.635 -6.199 -26.303 1.00 43.25 H new ATOM 0 HE ARG A 16 -5.055 -6.457 -28.124 1.00 30.41 H new ATOM 0 HH11 ARG A 16 -2.826 -3.780 -28.695 1.00 73.20 H new ATOM 0 HH12 ARG A 16 -3.341 -3.557 -30.371 1.00 73.20 H new ATOM 0 HH21 ARG A 16 -5.711 -6.165 -30.277 1.00 73.32 H new ATOM 0 HH22 ARG A 16 -4.967 -4.902 -31.262 1.00 73.32 H new ATOM 276 N PHE A 17 -2.914 -2.907 -22.179 1.00 54.52 N ATOM 277 CA PHE A 17 -2.460 -1.617 -21.673 1.00 10.25 C ATOM 278 C PHE A 17 -3.598 -0.600 -21.676 1.00 4.15 C ATOM 279 O PHE A 17 -3.385 0.586 -21.930 1.00 3.40 O ATOM 280 CB PHE A 17 -1.293 -1.096 -22.515 1.00 34.42 C ATOM 281 CG PHE A 17 -0.561 0.051 -21.880 1.00 50.23 C ATOM 282 CD1 PHE A 17 -0.231 0.021 -20.535 1.00 31.41 C ATOM 283 CD2 PHE A 17 -0.202 1.160 -22.629 1.00 50.13 C ATOM 284 CE1 PHE A 17 0.442 1.076 -19.949 1.00 21.34 C ATOM 285 CE2 PHE A 17 0.472 2.218 -22.048 1.00 53.15 C ATOM 286 CZ PHE A 17 0.795 2.175 -20.706 1.00 40.25 C ATOM 0 H PHE A 17 -2.874 -3.665 -21.498 1.00 54.52 H new ATOM 0 HA PHE A 17 -2.124 -1.757 -20.646 1.00 10.25 H new ATOM 0 HB2 PHE A 17 -0.591 -1.911 -22.692 1.00 34.42 H new ATOM 0 HB3 PHE A 17 -1.670 -0.782 -23.489 1.00 34.42 H new ATOM 0 HD1 PHE A 17 -0.503 -0.837 -19.938 1.00 31.41 H new ATOM 0 HD2 PHE A 17 -0.452 1.198 -23.679 1.00 50.13 H new ATOM 0 HE1 PHE A 17 0.692 1.041 -18.899 1.00 21.34 H new ATOM 0 HE2 PHE A 17 0.746 3.077 -22.643 1.00 53.15 H new ATOM 0 HZ PHE A 17 1.323 2.999 -20.250 1.00 40.25 H new ATOM 296 N LEU A 18 -4.806 -1.073 -21.392 1.00 12.54 N ATOM 297 CA LEU A 18 -5.979 -0.206 -21.362 1.00 11.33 C ATOM 298 C LEU A 18 -6.395 0.099 -19.926 1.00 21.50 C ATOM 299 O LEU A 18 -6.704 1.241 -19.588 1.00 10.23 O ATOM 300 CB LEU A 18 -7.140 -0.859 -22.113 1.00 71.33 C ATOM 301 CG LEU A 18 -8.230 0.087 -22.618 1.00 35.33 C ATOM 302 CD1 LEU A 18 -8.290 0.070 -24.137 1.00 53.32 C ATOM 303 CD2 LEU A 18 -9.580 -0.291 -22.025 1.00 11.12 C ATOM 0 H LEU A 18 -4.999 -2.052 -21.179 1.00 12.54 H new ATOM 0 HA LEU A 18 -5.719 0.732 -21.852 1.00 11.33 H new ATOM 0 HB2 LEU A 18 -6.734 -1.402 -22.967 1.00 71.33 H new ATOM 0 HB3 LEU A 18 -7.602 -1.596 -21.456 1.00 71.33 H new ATOM 0 HG LEU A 18 -7.984 1.099 -22.296 1.00 35.33 H new ATOM 0 HD11 LEU A 18 -9.071 0.749 -24.478 1.00 53.32 H new ATOM 0 HD12 LEU A 18 -7.330 0.389 -24.543 1.00 53.32 H new ATOM 0 HD13 LEU A 18 -8.512 -0.940 -24.481 1.00 53.32 H new ATOM 0 HD21 LEU A 18 -10.344 0.393 -22.395 1.00 11.12 H new ATOM 0 HD22 LEU A 18 -9.833 -1.310 -22.317 1.00 11.12 H new ATOM 0 HD23 LEU A 18 -9.531 -0.226 -20.938 1.00 11.12 H new ATOM 315 N ARG A 19 -6.398 -0.931 -19.086 1.00 1.05 N ATOM 316 CA ARG A 19 -6.774 -0.774 -17.686 1.00 15.51 C ATOM 317 C ARG A 19 -5.703 -0.005 -16.918 1.00 20.32 C ATOM 318 O ARG A 19 -5.947 0.484 -15.815 1.00 45.54 O ATOM 319 CB ARG A 19 -6.999 -2.142 -17.039 1.00 42.50 C ATOM 320 CG ARG A 19 -8.429 -2.369 -16.577 1.00 24.55 C ATOM 321 CD ARG A 19 -9.421 -2.155 -17.708 1.00 52.54 C ATOM 322 NE ARG A 19 -10.240 -0.963 -17.500 1.00 23.12 N ATOM 323 CZ ARG A 19 -11.383 -0.737 -18.136 1.00 53.53 C ATOM 324 NH1 ARG A 19 -11.841 -1.616 -19.017 1.00 14.24 N ATOM 325 NH2 ARG A 19 -12.072 0.371 -17.892 1.00 44.44 N ATOM 0 H ARG A 19 -6.144 -1.883 -19.350 1.00 1.05 H new ATOM 0 HA ARG A 19 -7.703 -0.205 -17.647 1.00 15.51 H new ATOM 0 HB2 ARG A 19 -6.729 -2.921 -17.752 1.00 42.50 H new ATOM 0 HB3 ARG A 19 -6.329 -2.245 -16.185 1.00 42.50 H new ATOM 0 HG2 ARG A 19 -8.531 -3.383 -16.190 1.00 24.55 H new ATOM 0 HG3 ARG A 19 -8.659 -1.690 -15.756 1.00 24.55 H new ATOM 0 HD2 ARG A 19 -8.882 -2.064 -18.651 1.00 52.54 H new ATOM 0 HD3 ARG A 19 -10.067 -3.029 -17.793 1.00 52.54 H new ATOM 0 HE ARG A 19 -9.916 -0.266 -16.829 1.00 23.12 H new ATOM 0 HH11 ARG A 19 -11.315 -2.469 -19.208 1.00 14.24 H new ATOM 0 HH12 ARG A 19 -12.720 -1.439 -19.504 1.00 14.24 H new ATOM 0 HH21 ARG A 19 -11.723 1.050 -17.215 1.00 44.44 H new ATOM 0 HH22 ARG A 19 -12.950 0.544 -18.381 1.00 44.44 H new ATOM 339 N ALA A 20 -4.516 0.095 -17.508 1.00 55.10 N ATOM 340 CA ALA A 20 -3.409 0.805 -16.880 1.00 64.53 C ATOM 341 C ALA A 20 -3.238 2.196 -17.480 1.00 3.21 C ATOM 342 O ALA A 20 -3.052 3.176 -16.757 1.00 41.22 O ATOM 343 CB ALA A 20 -2.122 0.005 -17.022 1.00 61.12 C ATOM 0 H ALA A 20 -4.297 -0.307 -18.420 1.00 55.10 H new ATOM 0 HA ALA A 20 -3.638 0.921 -15.821 1.00 64.53 H new ATOM 0 HB1 ALA A 20 -1.303 0.546 -16.549 1.00 61.12 H new ATOM 0 HB2 ALA A 20 -2.242 -0.965 -16.540 1.00 61.12 H new ATOM 0 HB3 ALA A 20 -1.898 -0.140 -18.079 1.00 61.12 H new ATOM 349 N LEU A 21 -3.301 2.276 -18.804 1.00 40.34 N ATOM 350 CA LEU A 21 -3.153 3.549 -19.502 1.00 5.02 C ATOM 351 C LEU A 21 -4.247 4.528 -19.088 1.00 71.52 C ATOM 352 O LEU A 21 -4.129 5.734 -19.304 1.00 70.21 O ATOM 353 CB LEU A 21 -3.192 3.331 -21.015 1.00 54.43 C ATOM 354 CG LEU A 21 -2.908 4.561 -21.878 1.00 42.31 C ATOM 355 CD1 LEU A 21 -2.217 4.158 -23.171 1.00 71.15 C ATOM 356 CD2 LEU A 21 -4.196 5.316 -22.172 1.00 51.13 C ATOM 0 H LEU A 21 -3.454 1.475 -19.416 1.00 40.34 H new ATOM 0 HA LEU A 21 -2.188 3.975 -19.228 1.00 5.02 H new ATOM 0 HB2 LEU A 21 -2.467 2.558 -21.269 1.00 54.43 H new ATOM 0 HB3 LEU A 21 -4.176 2.945 -21.281 1.00 54.43 H new ATOM 0 HG LEU A 21 -2.241 5.223 -21.325 1.00 42.31 H new ATOM 0 HD11 LEU A 21 -2.023 5.046 -23.772 1.00 71.15 H new ATOM 0 HD12 LEU A 21 -1.274 3.663 -22.940 1.00 71.15 H new ATOM 0 HD13 LEU A 21 -2.858 3.476 -23.729 1.00 71.15 H new ATOM 0 HD21 LEU A 21 -3.974 6.188 -22.787 1.00 51.13 H new ATOM 0 HD22 LEU A 21 -4.887 4.663 -22.704 1.00 51.13 H new ATOM 0 HD23 LEU A 21 -4.650 5.639 -21.235 1.00 51.13 H new ATOM 368 N ARG A 22 -5.311 4.000 -18.491 1.00 24.20 N ATOM 369 CA ARG A 22 -6.426 4.827 -18.046 1.00 22.30 C ATOM 370 C ARG A 22 -6.280 5.187 -16.570 1.00 55.24 C ATOM 371 O ARG A 22 -7.026 6.016 -16.046 1.00 60.03 O ATOM 372 CB ARG A 22 -7.752 4.099 -18.276 1.00 44.10 C ATOM 373 CG ARG A 22 -8.090 3.900 -19.744 1.00 73.13 C ATOM 374 CD ARG A 22 -8.290 5.229 -20.455 1.00 40.22 C ATOM 375 NE ARG A 22 -7.472 5.334 -21.661 1.00 30.54 N ATOM 376 CZ ARG A 22 -7.814 4.802 -22.829 1.00 23.41 C ATOM 377 NH1 ARG A 22 -8.952 4.132 -22.949 1.00 3.02 N ATOM 378 NH2 ARG A 22 -7.016 4.939 -23.881 1.00 13.45 N ATOM 0 H ARG A 22 -5.424 3.004 -18.305 1.00 24.20 H new ATOM 0 HA ARG A 22 -6.419 5.748 -18.629 1.00 22.30 H new ATOM 0 HB2 ARG A 22 -7.713 3.126 -17.786 1.00 44.10 H new ATOM 0 HB3 ARG A 22 -8.554 4.663 -17.800 1.00 44.10 H new ATOM 0 HG2 ARG A 22 -7.289 3.343 -20.230 1.00 73.13 H new ATOM 0 HG3 ARG A 22 -8.995 3.299 -19.832 1.00 73.13 H new ATOM 0 HD2 ARG A 22 -9.341 5.344 -20.719 1.00 40.22 H new ATOM 0 HD3 ARG A 22 -8.041 6.044 -19.776 1.00 40.22 H new ATOM 0 HE ARG A 22 -6.590 5.844 -21.603 1.00 30.54 H new ATOM 0 HH11 ARG A 22 -9.568 4.024 -22.143 1.00 3.02 H new ATOM 0 HH12 ARG A 22 -9.212 3.725 -23.847 1.00 3.02 H new ATOM 0 HH21 ARG A 22 -6.139 5.453 -23.793 1.00 13.45 H new ATOM 0 HH22 ARG A 22 -7.279 4.530 -24.778 1.00 13.45 H new ATOM 392 N LEU A 23 -5.317 4.559 -15.906 1.00 2.44 N ATOM 393 CA LEU A 23 -5.073 4.813 -14.490 1.00 15.32 C ATOM 394 C LEU A 23 -3.825 5.668 -14.297 1.00 12.43 C ATOM 395 O LEU A 23 -3.682 6.355 -13.285 1.00 12.42 O ATOM 396 CB LEU A 23 -4.923 3.492 -13.733 1.00 42.42 C ATOM 397 CG LEU A 23 -4.743 3.603 -12.219 1.00 12.13 C ATOM 398 CD1 LEU A 23 -3.288 3.878 -11.872 1.00 71.24 C ATOM 399 CD2 LEU A 23 -5.643 4.692 -11.653 1.00 42.53 C ATOM 0 H LEU A 23 -4.692 3.870 -16.325 1.00 2.44 H new ATOM 0 HA LEU A 23 -5.929 5.358 -14.091 1.00 15.32 H new ATOM 0 HB2 LEU A 23 -5.804 2.881 -13.930 1.00 42.42 H new ATOM 0 HB3 LEU A 23 -4.066 2.957 -14.142 1.00 42.42 H new ATOM 0 HG LEU A 23 -5.029 2.652 -11.769 1.00 12.13 H new ATOM 0 HD11 LEU A 23 -3.180 3.954 -10.790 1.00 71.24 H new ATOM 0 HD12 LEU A 23 -2.665 3.064 -12.243 1.00 71.24 H new ATOM 0 HD13 LEU A 23 -2.974 4.814 -12.334 1.00 71.24 H new ATOM 0 HD21 LEU A 23 -5.501 4.757 -10.574 1.00 42.53 H new ATOM 0 HD22 LEU A 23 -5.389 5.648 -12.110 1.00 42.53 H new ATOM 0 HD23 LEU A 23 -6.684 4.452 -11.869 1.00 42.53 H new ATOM 411 N ILE A 24 -2.926 5.623 -15.274 1.00 31.32 N ATOM 412 CA ILE A 24 -1.692 6.396 -15.212 1.00 60.14 C ATOM 413 C ILE A 24 -1.845 7.734 -15.928 1.00 72.30 C ATOM 414 O ILE A 24 -1.052 8.652 -15.723 1.00 13.23 O ATOM 415 CB ILE A 24 -0.513 5.625 -15.836 1.00 12.14 C ATOM 416 CG1 ILE A 24 -0.354 4.261 -15.161 1.00 71.25 C ATOM 417 CG2 ILE A 24 0.770 6.434 -15.717 1.00 22.51 C ATOM 418 CD1 ILE A 24 0.033 4.350 -13.702 1.00 35.53 C ATOM 0 H ILE A 24 -3.029 5.059 -16.118 1.00 31.32 H new ATOM 0 HA ILE A 24 -1.483 6.573 -14.157 1.00 60.14 H new ATOM 0 HB ILE A 24 -0.721 5.464 -16.894 1.00 12.14 H new ATOM 0 HG12 ILE A 24 -1.291 3.711 -15.247 1.00 71.25 H new ATOM 0 HG13 ILE A 24 0.403 3.687 -15.695 1.00 71.25 H new ATOM 0 HG21 ILE A 24 1.594 5.877 -16.162 1.00 22.51 H new ATOM 0 HG22 ILE A 24 0.651 7.384 -16.238 1.00 22.51 H new ATOM 0 HG23 ILE A 24 0.985 6.622 -14.665 1.00 22.51 H new ATOM 0 HD11 ILE A 24 0.128 3.346 -13.289 1.00 35.53 H new ATOM 0 HD12 ILE A 24 0.985 4.872 -13.609 1.00 35.53 H new ATOM 0 HD13 ILE A 24 -0.735 4.896 -13.155 1.00 35.53 H new ATOM 430 N GLN A 25 -2.871 7.836 -16.767 1.00 30.21 N ATOM 431 CA GLN A 25 -3.129 9.062 -17.512 1.00 43.31 C ATOM 432 C GLN A 25 -4.307 9.825 -16.915 1.00 21.31 C ATOM 433 O GLN A 25 -4.518 10.999 -17.219 1.00 1.02 O ATOM 434 CB GLN A 25 -3.405 8.742 -18.982 1.00 53.41 C ATOM 435 CG GLN A 25 -3.370 9.963 -19.887 1.00 62.05 C ATOM 436 CD GLN A 25 -2.178 9.960 -20.825 1.00 34.21 C ATOM 437 OE1 GLN A 25 -1.092 10.417 -20.468 1.00 71.13 O ATOM 438 NE2 GLN A 25 -2.376 9.443 -22.032 1.00 21.20 N ATOM 0 H GLN A 25 -3.537 7.085 -16.948 1.00 30.21 H new ATOM 0 HA GLN A 25 -2.241 9.691 -17.445 1.00 43.31 H new ATOM 0 HB2 GLN A 25 -2.668 8.019 -19.332 1.00 53.41 H new ATOM 0 HB3 GLN A 25 -4.382 8.267 -19.065 1.00 53.41 H new ATOM 0 HG2 GLN A 25 -4.288 10.003 -20.473 1.00 62.05 H new ATOM 0 HG3 GLN A 25 -3.343 10.864 -19.274 1.00 62.05 H new ATOM 0 HE21 GLN A 25 -3.293 9.075 -22.285 1.00 21.20 H new ATOM 0 HE22 GLN A 25 -1.611 9.413 -22.706 1.00 21.20 H new ATOM 447 N PHE A 26 -5.072 9.149 -16.064 1.00 52.30 N ATOM 448 CA PHE A 26 -6.231 9.763 -15.425 1.00 25.21 C ATOM 449 C PHE A 26 -5.803 10.649 -14.259 1.00 25.12 C ATOM 450 O PHE A 26 -6.493 11.604 -13.905 1.00 14.30 O ATOM 451 CB PHE A 26 -7.198 8.685 -14.933 1.00 35.14 C ATOM 452 CG PHE A 26 -8.296 9.219 -14.057 1.00 42.13 C ATOM 453 CD1 PHE A 26 -9.224 10.118 -14.558 1.00 4.41 C ATOM 454 CD2 PHE A 26 -8.400 8.822 -12.734 1.00 71.20 C ATOM 455 CE1 PHE A 26 -10.234 10.612 -13.754 1.00 43.12 C ATOM 456 CE2 PHE A 26 -9.408 9.312 -11.926 1.00 35.24 C ATOM 457 CZ PHE A 26 -10.327 10.207 -12.437 1.00 11.41 C ATOM 0 H PHE A 26 -4.911 8.177 -15.801 1.00 52.30 H new ATOM 0 HA PHE A 26 -6.736 10.385 -16.164 1.00 25.21 H new ATOM 0 HB2 PHE A 26 -7.642 8.186 -15.794 1.00 35.14 H new ATOM 0 HB3 PHE A 26 -6.638 7.930 -14.381 1.00 35.14 H new ATOM 0 HD1 PHE A 26 -9.157 10.436 -15.588 1.00 4.41 H new ATOM 0 HD2 PHE A 26 -7.685 8.121 -12.329 1.00 71.20 H new ATOM 0 HE1 PHE A 26 -10.950 11.314 -14.155 1.00 43.12 H new ATOM 0 HE2 PHE A 26 -9.477 8.995 -10.896 1.00 35.24 H new ATOM 0 HZ PHE A 26 -11.117 10.590 -11.808 1.00 11.41 H new