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 X(o=0,f=-0.16) USER MOD Single : A 11 SER OG : rot -91:sc= -3.41! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 1.860 -1.853 -2.795 1.00 21.03 N ATOM 16 CA VAL A 2 2.033 -2.900 -3.795 1.00 14.22 C ATOM 17 C VAL A 2 0.699 -3.281 -4.427 1.00 33.55 C ATOM 18 O VAL A 2 0.650 -4.070 -5.370 1.00 74.54 O ATOM 19 CB VAL A 2 2.678 -4.158 -3.185 1.00 30.23 C ATOM 20 CG1 VAL A 2 3.100 -5.126 -4.279 1.00 73.43 C ATOM 21 CG2 VAL A 2 3.864 -3.778 -2.312 1.00 23.14 C ATOM 0 HA VAL A 2 2.694 -2.499 -4.563 1.00 14.22 H new ATOM 0 HB VAL A 2 1.939 -4.656 -2.558 1.00 30.23 H new ATOM 0 HG11 VAL A 2 3.554 -6.009 -3.829 1.00 73.43 H new ATOM 0 HG12 VAL A 2 2.226 -5.423 -4.859 1.00 73.43 H new ATOM 0 HG13 VAL A 2 3.823 -4.641 -4.935 1.00 73.43 H new ATOM 0 HG21 VAL A 2 4.308 -4.679 -1.889 1.00 23.14 H new ATOM 0 HG22 VAL A 2 4.607 -3.256 -2.915 1.00 23.14 H new ATOM 0 HG23 VAL A 2 3.528 -3.126 -1.506 1.00 23.14 H new ATOM 31 N PHE A 3 -0.382 -2.716 -3.900 1.00 14.01 N ATOM 32 CA PHE A 3 -1.719 -2.997 -4.412 1.00 24.11 C ATOM 33 C PHE A 3 -1.931 -2.335 -5.770 1.00 71.01 C ATOM 34 O PHE A 3 -2.690 -2.831 -6.603 1.00 40.32 O ATOM 35 CB PHE A 3 -2.780 -2.510 -3.423 1.00 23.11 C ATOM 36 CG PHE A 3 -3.795 -3.559 -3.068 1.00 41.33 C ATOM 37 CD1 PHE A 3 -4.914 -3.755 -3.861 1.00 40.33 C ATOM 38 CD2 PHE A 3 -3.630 -4.348 -1.942 1.00 33.15 C ATOM 39 CE1 PHE A 3 -5.850 -4.719 -3.538 1.00 60.11 C ATOM 40 CE2 PHE A 3 -4.563 -5.314 -1.614 1.00 24.25 C ATOM 41 CZ PHE A 3 -5.674 -5.499 -2.412 1.00 74.10 C ATOM 0 H PHE A 3 -0.359 -2.061 -3.119 1.00 14.01 H new ATOM 0 HA PHE A 3 -1.815 -4.076 -4.534 1.00 24.11 H new ATOM 0 HB2 PHE A 3 -2.287 -2.170 -2.512 1.00 23.11 H new ATOM 0 HB3 PHE A 3 -3.294 -1.648 -3.849 1.00 23.11 H new ATOM 0 HD1 PHE A 3 -5.057 -3.147 -4.742 1.00 40.33 H new ATOM 0 HD2 PHE A 3 -2.763 -4.207 -1.313 1.00 33.15 H new ATOM 0 HE1 PHE A 3 -6.718 -4.862 -4.165 1.00 60.11 H new ATOM 0 HE2 PHE A 3 -4.423 -5.924 -0.734 1.00 24.25 H new ATOM 0 HZ PHE A 3 -6.404 -6.252 -2.156 1.00 74.10 H new ATOM 51 N VAL A 4 -1.255 -1.211 -5.986 1.00 14.20 N ATOM 52 CA VAL A 4 -1.369 -0.480 -7.242 1.00 42.14 C ATOM 53 C VAL A 4 -0.355 -0.983 -8.264 1.00 53.12 C ATOM 54 O VAL A 4 -0.633 -1.020 -9.463 1.00 1.21 O ATOM 55 CB VAL A 4 -1.163 1.032 -7.033 1.00 2.12 C ATOM 56 CG1 VAL A 4 -1.472 1.796 -8.311 1.00 74.33 C ATOM 57 CG2 VAL A 4 -2.023 1.532 -5.882 1.00 23.01 C ATOM 0 H VAL A 4 -0.623 -0.787 -5.307 1.00 14.20 H new ATOM 0 HA VAL A 4 -2.377 -0.653 -7.618 1.00 42.14 H new ATOM 0 HB VAL A 4 -0.118 1.207 -6.779 1.00 2.12 H new ATOM 0 HG11 VAL A 4 -1.321 2.862 -8.143 1.00 74.33 H new ATOM 0 HG12 VAL A 4 -0.810 1.456 -9.107 1.00 74.33 H new ATOM 0 HG13 VAL A 4 -2.508 1.618 -8.600 1.00 74.33 H new ATOM 0 HG21 VAL A 4 -1.865 2.602 -5.748 1.00 23.01 H new ATOM 0 HG22 VAL A 4 -3.073 1.345 -6.105 1.00 23.01 H new ATOM 0 HG23 VAL A 4 -1.747 1.007 -4.967 1.00 23.01 H new ATOM 67 N SER A 5 0.821 -1.370 -7.782 1.00 21.24 N ATOM 68 CA SER A 5 1.878 -1.869 -8.653 1.00 44.54 C ATOM 69 C SER A 5 1.495 -3.217 -9.256 1.00 3.20 C ATOM 70 O SER A 5 1.912 -3.556 -10.364 1.00 2.14 O ATOM 71 CB SER A 5 3.190 -1.999 -7.877 1.00 0.53 C ATOM 72 OG SER A 5 3.909 -0.777 -7.881 1.00 74.23 O ATOM 0 H SER A 5 1.066 -1.348 -6.792 1.00 21.24 H new ATOM 0 HA SER A 5 2.013 -1.153 -9.464 1.00 44.54 H new ATOM 0 HB2 SER A 5 2.980 -2.298 -6.850 1.00 0.53 H new ATOM 0 HB3 SER A 5 3.801 -2.786 -8.319 1.00 0.53 H new ATOM 0 HG SER A 5 4.742 -0.886 -7.377 1.00 74.23 H new ATOM 78 N VAL A 6 0.698 -3.983 -8.518 1.00 12.40 N ATOM 79 CA VAL A 6 0.256 -5.294 -8.978 1.00 45.34 C ATOM 80 C VAL A 6 -0.920 -5.171 -9.940 1.00 32.11 C ATOM 81 O VAL A 6 -1.157 -6.055 -10.763 1.00 73.43 O ATOM 82 CB VAL A 6 -0.151 -6.195 -7.798 1.00 32.22 C ATOM 83 CG1 VAL A 6 -1.447 -5.702 -7.172 1.00 71.42 C ATOM 84 CG2 VAL A 6 -0.285 -7.640 -8.253 1.00 71.51 C ATOM 0 H VAL A 6 0.345 -3.718 -7.598 1.00 12.40 H new ATOM 0 HA VAL A 6 1.100 -5.748 -9.497 1.00 45.34 H new ATOM 0 HB VAL A 6 0.631 -6.148 -7.040 1.00 32.22 H new ATOM 0 HG11 VAL A 6 -1.719 -6.351 -6.340 1.00 71.42 H new ATOM 0 HG12 VAL A 6 -1.311 -4.683 -6.808 1.00 71.42 H new ATOM 0 HG13 VAL A 6 -2.241 -5.718 -7.919 1.00 71.42 H new ATOM 0 HG21 VAL A 6 -0.573 -8.263 -7.406 1.00 71.51 H new ATOM 0 HG22 VAL A 6 -1.047 -7.708 -9.029 1.00 71.51 H new ATOM 0 HG23 VAL A 6 0.669 -7.986 -8.650 1.00 71.51 H new ATOM 94 N TYR A 7 -1.654 -4.069 -9.830 1.00 71.43 N ATOM 95 CA TYR A 7 -2.808 -3.831 -10.689 1.00 32.30 C ATOM 96 C TYR A 7 -2.410 -3.035 -11.928 1.00 14.21 C ATOM 97 O TYR A 7 -3.076 -3.099 -12.962 1.00 61.34 O ATOM 98 CB TYR A 7 -3.899 -3.086 -9.918 1.00 3.40 C ATOM 99 CG TYR A 7 -5.119 -3.929 -9.627 1.00 75.05 C ATOM 100 CD1 TYR A 7 -6.140 -4.053 -10.562 1.00 35.22 C ATOM 101 CD2 TYR A 7 -5.253 -4.601 -8.419 1.00 4.13 C ATOM 102 CE1 TYR A 7 -7.258 -4.822 -10.301 1.00 31.13 C ATOM 103 CE2 TYR A 7 -6.366 -5.373 -8.150 1.00 21.24 C ATOM 104 CZ TYR A 7 -7.366 -5.481 -9.093 1.00 41.54 C ATOM 105 OH TYR A 7 -8.477 -6.248 -8.829 1.00 12.34 O ATOM 0 H TYR A 7 -1.470 -3.327 -9.155 1.00 71.43 H new ATOM 0 HA TYR A 7 -3.196 -4.798 -11.010 1.00 32.30 H new ATOM 0 HB2 TYR A 7 -3.485 -2.725 -8.977 1.00 3.40 H new ATOM 0 HB3 TYR A 7 -4.202 -2.209 -10.490 1.00 3.40 H new ATOM 0 HD1 TYR A 7 -6.058 -3.540 -11.509 1.00 35.22 H new ATOM 0 HD2 TYR A 7 -4.473 -4.518 -7.677 1.00 4.13 H new ATOM 0 HE1 TYR A 7 -8.043 -4.907 -11.038 1.00 31.13 H new ATOM 0 HE2 TYR A 7 -6.453 -5.890 -7.206 1.00 21.24 H new ATOM 0 HH TYR A 7 -8.396 -6.644 -7.936 1.00 12.34 H new ATOM 115 N LEU A 8 -1.320 -2.284 -11.815 1.00 71.35 N ATOM 116 CA LEU A 8 -0.831 -1.475 -12.926 1.00 1.51 C ATOM 117 C LEU A 8 0.209 -2.238 -13.740 1.00 3.24 C ATOM 118 O LEU A 8 0.625 -1.792 -14.808 1.00 71.02 O ATOM 119 CB LEU A 8 -0.229 -0.169 -12.404 1.00 41.42 C ATOM 120 CG LEU A 8 0.039 0.913 -13.452 1.00 30.43 C ATOM 121 CD1 LEU A 8 -1.193 1.782 -13.649 1.00 31.03 C ATOM 122 CD2 LEU A 8 1.235 1.763 -13.047 1.00 74.41 C ATOM 0 H LEU A 8 -0.758 -2.218 -10.966 1.00 71.35 H new ATOM 0 HA LEU A 8 -1.676 -1.245 -13.576 1.00 1.51 H new ATOM 0 HB2 LEU A 8 -0.901 0.242 -11.650 1.00 41.42 H new ATOM 0 HB3 LEU A 8 0.710 -0.400 -11.901 1.00 41.42 H new ATOM 0 HG LEU A 8 0.269 0.425 -14.399 1.00 30.43 H new ATOM 0 HD11 LEU A 8 -0.984 2.546 -14.398 1.00 31.03 H new ATOM 0 HD12 LEU A 8 -2.025 1.163 -13.985 1.00 31.03 H new ATOM 0 HD13 LEU A 8 -1.455 2.261 -12.706 1.00 31.03 H new ATOM 0 HD21 LEU A 8 1.411 2.527 -13.804 1.00 74.41 H new ATOM 0 HD22 LEU A 8 1.034 2.241 -12.088 1.00 74.41 H new ATOM 0 HD23 LEU A 8 2.118 1.130 -12.958 1.00 74.41 H new ATOM 134 N ASN A 9 0.624 -3.392 -13.227 1.00 11.22 N ATOM 135 CA ASN A 9 1.614 -4.218 -13.907 1.00 24.51 C ATOM 136 C ASN A 9 0.938 -5.278 -14.771 1.00 34.31 C ATOM 137 O ASN A 9 1.247 -5.419 -15.954 1.00 71.31 O ATOM 138 CB ASN A 9 2.537 -4.889 -12.887 1.00 12.22 C ATOM 139 CG ASN A 9 3.288 -6.068 -13.474 1.00 31.21 C ATOM 140 OD1 ASN A 9 3.882 -5.968 -14.547 1.00 42.23 O ATOM 141 ND2 ASN A 9 3.264 -7.194 -12.770 1.00 60.22 N ATOM 0 H ASN A 9 0.290 -3.776 -12.343 1.00 11.22 H new ATOM 0 HA ASN A 9 2.207 -3.571 -14.554 1.00 24.51 H new ATOM 0 HB2 ASN A 9 3.252 -4.157 -12.512 1.00 12.22 H new ATOM 0 HB3 ASN A 9 1.948 -5.225 -12.034 1.00 12.22 H new ATOM 0 HD21 ASN A 9 3.751 -8.021 -13.114 1.00 60.22 H new ATOM 0 HD22 ASN A 9 2.758 -7.231 -11.885 1.00 60.22 H new ATOM 148 N ARG A 10 0.013 -6.020 -14.171 1.00 75.41 N ATOM 149 CA ARG A 10 -0.708 -7.068 -14.885 1.00 42.21 C ATOM 150 C ARG A 10 -1.729 -6.467 -15.846 1.00 54.21 C ATOM 151 O ARG A 10 -2.262 -7.159 -16.714 1.00 0.51 O ATOM 152 CB ARG A 10 -1.409 -8.000 -13.895 1.00 53.53 C ATOM 153 CG ARG A 10 -0.684 -9.318 -13.681 1.00 2.23 C ATOM 154 CD ARG A 10 -0.874 -10.257 -14.862 1.00 0.15 C ATOM 155 NE ARG A 10 0.174 -11.272 -14.928 1.00 33.35 N ATOM 156 CZ ARG A 10 0.186 -12.365 -14.173 1.00 23.41 C ATOM 157 NH1 ARG A 10 -0.788 -12.584 -13.300 1.00 45.40 N ATOM 158 NH2 ARG A 10 1.174 -13.243 -14.291 1.00 23.20 N ATOM 0 H ARG A 10 -0.255 -5.915 -13.192 1.00 75.41 H new ATOM 0 HA ARG A 10 0.015 -7.643 -15.464 1.00 42.21 H new ATOM 0 HB2 ARG A 10 -1.508 -7.490 -12.937 1.00 53.53 H new ATOM 0 HB3 ARG A 10 -2.418 -8.204 -14.253 1.00 53.53 H new ATOM 0 HG2 ARG A 10 0.379 -9.130 -13.532 1.00 2.23 H new ATOM 0 HG3 ARG A 10 -1.054 -9.794 -12.773 1.00 2.23 H new ATOM 0 HD2 ARG A 10 -1.846 -10.744 -14.785 1.00 0.15 H new ATOM 0 HD3 ARG A 10 -0.879 -9.680 -15.787 1.00 0.15 H new ATOM 0 HE ARG A 10 0.938 -11.134 -15.590 1.00 33.35 H new ATOM 0 HH11 ARG A 10 -1.550 -11.912 -13.207 1.00 45.40 H new ATOM 0 HH12 ARG A 10 -0.775 -13.424 -12.722 1.00 45.40 H new ATOM 0 HH21 ARG A 10 1.925 -13.079 -14.962 1.00 23.20 H new ATOM 0 HH22 ARG A 10 1.183 -14.082 -13.711 1.00 23.20 H new ATOM 172 N SER A 11 -1.998 -5.175 -15.684 1.00 71.13 N ATOM 173 CA SER A 11 -2.959 -4.482 -16.534 1.00 41.13 C ATOM 174 C SER A 11 -2.329 -4.106 -17.872 1.00 61.52 C ATOM 175 O SER A 11 -3.012 -4.036 -18.894 1.00 2.21 O ATOM 176 CB SER A 11 -3.480 -3.226 -15.833 1.00 24.14 C ATOM 177 OG SER A 11 -2.410 -2.415 -15.379 1.00 41.31 O ATOM 0 H SER A 11 -1.564 -4.587 -14.972 1.00 71.13 H new ATOM 0 HA SER A 11 -3.794 -5.158 -16.721 1.00 41.13 H new ATOM 0 HB2 SER A 11 -4.107 -2.656 -16.519 1.00 24.14 H new ATOM 0 HB3 SER A 11 -4.108 -3.511 -14.989 1.00 24.14 H new ATOM 0 HG SER A 11 -2.172 -2.670 -14.463 1.00 41.31 H new ATOM 183 N TRP A 12 -1.023 -3.867 -17.857 1.00 2.10 N ATOM 184 CA TRP A 12 -0.299 -3.498 -19.069 1.00 34.43 C ATOM 185 C TRP A 12 -0.508 -4.538 -20.164 1.00 44.04 C ATOM 186 O TRP A 12 -0.654 -4.196 -21.339 1.00 20.03 O ATOM 187 CB TRP A 12 1.193 -3.346 -18.770 1.00 31.10 C ATOM 188 CG TRP A 12 1.806 -2.136 -19.407 1.00 52.21 C ATOM 189 CD1 TRP A 12 2.052 -1.945 -20.737 1.00 31.51 C ATOM 190 CD2 TRP A 12 2.251 -0.949 -18.741 1.00 24.52 C ATOM 191 NE1 TRP A 12 2.624 -0.712 -20.937 1.00 72.23 N ATOM 192 CE2 TRP A 12 2.756 -0.081 -19.729 1.00 31.33 C ATOM 193 CE3 TRP A 12 2.271 -0.535 -17.406 1.00 64.23 C ATOM 194 CZ2 TRP A 12 3.275 1.174 -19.422 1.00 33.32 C ATOM 195 CZ3 TRP A 12 2.787 0.711 -17.103 1.00 70.43 C ATOM 196 CH2 TRP A 12 3.282 1.554 -18.107 1.00 61.42 C ATOM 0 H TRP A 12 -0.443 -3.922 -17.020 1.00 2.10 H new ATOM 0 HA TRP A 12 -0.690 -2.543 -19.421 1.00 34.43 H new ATOM 0 HB2 TRP A 12 1.336 -3.292 -17.691 1.00 31.10 H new ATOM 0 HB3 TRP A 12 1.718 -4.236 -19.117 1.00 31.10 H new ATOM 0 HD1 TRP A 12 1.830 -2.658 -21.517 1.00 31.51 H new ATOM 0 HE1 TRP A 12 2.905 -0.329 -21.839 1.00 72.23 H new ATOM 0 HE3 TRP A 12 1.890 -1.177 -16.625 1.00 64.23 H new ATOM 0 HZ2 TRP A 12 3.658 1.825 -20.194 1.00 33.32 H new ATOM 0 HZ3 TRP A 12 2.809 1.041 -16.075 1.00 70.43 H new ATOM 0 HH2 TRP A 12 3.677 2.523 -17.838 1.00 61.42 H new ATOM 207 N LEU A 13 -0.520 -5.808 -19.774 1.00 53.24 N ATOM 208 CA LEU A 13 -0.711 -6.898 -20.725 1.00 32.14 C ATOM 209 C LEU A 13 -2.041 -7.605 -20.482 1.00 23.42 C ATOM 210 O LEU A 13 -2.439 -8.481 -21.249 1.00 22.02 O ATOM 211 CB LEU A 13 0.440 -7.900 -20.619 1.00 35.42 C ATOM 212 CG LEU A 13 0.631 -8.831 -21.817 1.00 22.12 C ATOM 213 CD1 LEU A 13 2.070 -8.781 -22.307 1.00 21.34 C ATOM 214 CD2 LEU A 13 0.239 -10.256 -21.454 1.00 15.34 C ATOM 0 H LEU A 13 -0.400 -6.108 -18.807 1.00 53.24 H new ATOM 0 HA LEU A 13 -0.724 -6.474 -21.729 1.00 32.14 H new ATOM 0 HB2 LEU A 13 1.365 -7.345 -20.464 1.00 35.42 H new ATOM 0 HB3 LEU A 13 0.282 -8.511 -19.730 1.00 35.42 H new ATOM 0 HG LEU A 13 -0.019 -8.491 -22.624 1.00 22.12 H new ATOM 0 HD11 LEU A 13 2.187 -9.450 -23.160 1.00 21.34 H new ATOM 0 HD12 LEU A 13 2.317 -7.763 -22.608 1.00 21.34 H new ATOM 0 HD13 LEU A 13 2.738 -9.095 -21.505 1.00 21.34 H new ATOM 0 HD21 LEU A 13 0.382 -10.904 -22.319 1.00 15.34 H new ATOM 0 HD22 LEU A 13 0.862 -10.606 -20.631 1.00 15.34 H new ATOM 0 HD23 LEU A 13 -0.808 -10.280 -21.152 1.00 15.34 H new ATOM 226 N GLY A 14 -2.725 -7.217 -19.410 1.00 24.45 N ATOM 227 CA GLY A 14 -4.003 -7.823 -19.086 1.00 31.10 C ATOM 228 C GLY A 14 -5.160 -7.148 -19.795 1.00 14.12 C ATOM 229 O GLY A 14 -6.224 -7.744 -19.969 1.00 14.42 O ATOM 0 H GLY A 14 -2.417 -6.494 -18.760 1.00 24.45 H new ATOM 0 HA2 GLY A 14 -3.980 -8.878 -19.357 1.00 31.10 H new ATOM 0 HA3 GLY A 14 -4.162 -7.774 -18.009 1.00 31.10 H new ATOM 233 N LEU A 15 -4.955 -5.901 -20.204 1.00 10.22 N ATOM 234 CA LEU A 15 -5.991 -5.142 -20.897 1.00 21.53 C ATOM 235 C LEU A 15 -5.421 -4.436 -22.123 1.00 22.43 C ATOM 236 O LEU A 15 -5.888 -3.364 -22.507 1.00 2.03 O ATOM 237 CB LEU A 15 -6.620 -4.118 -19.950 1.00 63.15 C ATOM 238 CG LEU A 15 -8.049 -4.414 -19.496 1.00 14.44 C ATOM 239 CD1 LEU A 15 -8.964 -4.597 -20.696 1.00 73.44 C ATOM 240 CD2 LEU A 15 -8.081 -5.647 -18.605 1.00 15.24 C ATOM 0 H LEU A 15 -4.081 -5.394 -20.068 1.00 10.22 H new ATOM 0 HA LEU A 15 -6.759 -5.841 -21.228 1.00 21.53 H new ATOM 0 HB2 LEU A 15 -5.989 -4.035 -19.065 1.00 63.15 H new ATOM 0 HB3 LEU A 15 -6.610 -3.145 -20.441 1.00 63.15 H new ATOM 0 HG LEU A 15 -8.409 -3.563 -18.918 1.00 14.44 H new ATOM 0 HD11 LEU A 15 -9.977 -4.807 -20.353 1.00 73.44 H new ATOM 0 HD12 LEU A 15 -8.965 -3.686 -21.295 1.00 73.44 H new ATOM 0 HD13 LEU A 15 -8.607 -5.429 -21.302 1.00 73.44 H new ATOM 0 HD21 LEU A 15 -9.106 -5.843 -18.291 1.00 15.24 H new ATOM 0 HD22 LEU A 15 -7.701 -6.506 -19.158 1.00 15.24 H new ATOM 0 HD23 LEU A 15 -7.459 -5.477 -17.726 1.00 15.24 H new ATOM 252 N ARG A 16 -4.410 -5.046 -22.734 1.00 35.22 N ATOM 253 CA ARG A 16 -3.777 -4.476 -23.917 1.00 75.52 C ATOM 254 C ARG A 16 -3.373 -3.026 -23.672 1.00 53.42 C ATOM 255 O ARG A 16 -3.489 -2.180 -24.559 1.00 42.34 O ATOM 256 CB ARG A 16 -4.723 -4.558 -25.117 1.00 32.02 C ATOM 257 CG ARG A 16 -4.040 -4.299 -26.450 1.00 11.24 C ATOM 258 CD ARG A 16 -4.430 -5.340 -27.487 1.00 52.44 C ATOM 259 NE ARG A 16 -3.619 -6.550 -27.381 1.00 13.42 N ATOM 260 CZ ARG A 16 -3.838 -7.646 -28.098 1.00 23.10 C ATOM 261 NH1 ARG A 16 -4.836 -7.684 -28.969 1.00 71.45 N ATOM 262 NH2 ARG A 16 -3.056 -8.707 -27.944 1.00 70.45 N ATOM 0 H ARG A 16 -4.012 -5.934 -22.429 1.00 35.22 H new ATOM 0 HA ARG A 16 -2.878 -5.054 -24.132 1.00 75.52 H new ATOM 0 HB2 ARG A 16 -5.182 -5.546 -25.140 1.00 32.02 H new ATOM 0 HB3 ARG A 16 -5.528 -3.835 -24.984 1.00 32.02 H new ATOM 0 HG2 ARG A 16 -4.308 -3.306 -26.811 1.00 11.24 H new ATOM 0 HG3 ARG A 16 -2.959 -4.307 -26.314 1.00 11.24 H new ATOM 0 HD2 ARG A 16 -5.482 -5.597 -27.364 1.00 52.44 H new ATOM 0 HD3 ARG A 16 -4.320 -4.916 -28.485 1.00 52.44 H new ATOM 0 HE ARG A 16 -2.842 -6.553 -26.720 1.00 13.42 H new ATOM 0 HH11 ARG A 16 -5.438 -6.870 -29.090 1.00 71.45 H new ATOM 0 HH12 ARG A 16 -5.002 -8.527 -29.518 1.00 71.45 H new ATOM 0 HH21 ARG A 16 -2.287 -8.681 -27.275 1.00 70.45 H new ATOM 0 HH22 ARG A 16 -3.224 -9.549 -28.495 1.00 70.45 H new ATOM 276 N PHE A 17 -2.900 -2.745 -22.463 1.00 5.12 N ATOM 277 CA PHE A 17 -2.480 -1.396 -22.100 1.00 64.33 C ATOM 278 C PHE A 17 -3.669 -0.440 -22.091 1.00 61.33 C ATOM 279 O PHE A 17 -3.574 0.692 -22.567 1.00 5.15 O ATOM 280 CB PHE A 17 -1.413 -0.892 -23.075 1.00 20.24 C ATOM 281 CG PHE A 17 -0.720 0.357 -22.611 1.00 53.42 C ATOM 282 CD1 PHE A 17 -0.310 0.490 -21.294 1.00 54.32 C ATOM 283 CD2 PHE A 17 -0.479 1.399 -23.492 1.00 65.24 C ATOM 284 CE1 PHE A 17 0.326 1.639 -20.865 1.00 44.42 C ATOM 285 CE2 PHE A 17 0.158 2.550 -23.069 1.00 44.31 C ATOM 286 CZ PHE A 17 0.562 2.670 -21.754 1.00 2.11 C ATOM 0 H PHE A 17 -2.798 -3.433 -21.717 1.00 5.12 H new ATOM 0 HA PHE A 17 -2.058 -1.431 -21.096 1.00 64.33 H new ATOM 0 HB2 PHE A 17 -0.670 -1.676 -23.225 1.00 20.24 H new ATOM 0 HB3 PHE A 17 -1.877 -0.702 -24.043 1.00 20.24 H new ATOM 0 HD1 PHE A 17 -0.490 -0.314 -20.595 1.00 54.32 H new ATOM 0 HD2 PHE A 17 -0.793 1.311 -24.522 1.00 65.24 H new ATOM 0 HE1 PHE A 17 0.639 1.731 -19.835 1.00 44.42 H new ATOM 0 HE2 PHE A 17 0.340 3.355 -23.766 1.00 44.31 H new ATOM 0 HZ PHE A 17 1.061 3.568 -21.421 1.00 2.11 H new ATOM 296 N LEU A 18 -4.789 -0.904 -21.548 1.00 61.32 N ATOM 297 CA LEU A 18 -5.998 -0.092 -21.477 1.00 54.31 C ATOM 298 C LEU A 18 -6.387 0.180 -20.027 1.00 53.14 C ATOM 299 O LEU A 18 -6.833 1.277 -19.689 1.00 64.21 O ATOM 300 CB LEU A 18 -7.149 -0.790 -22.203 1.00 72.44 C ATOM 301 CG LEU A 18 -8.376 0.072 -22.502 1.00 73.21 C ATOM 302 CD1 LEU A 18 -8.140 0.927 -23.737 1.00 70.34 C ATOM 303 CD2 LEU A 18 -9.610 -0.801 -22.683 1.00 1.30 C ATOM 0 H LEU A 18 -4.885 -1.838 -21.150 1.00 61.32 H new ATOM 0 HA LEU A 18 -5.794 0.861 -21.965 1.00 54.31 H new ATOM 0 HB2 LEU A 18 -6.770 -1.187 -23.145 1.00 72.44 H new ATOM 0 HB3 LEU A 18 -7.467 -1.643 -21.603 1.00 72.44 H new ATOM 0 HG LEU A 18 -8.546 0.735 -21.654 1.00 73.21 H new ATOM 0 HD11 LEU A 18 -9.024 1.533 -23.934 1.00 70.34 H new ATOM 0 HD12 LEU A 18 -7.283 1.579 -23.570 1.00 70.34 H new ATOM 0 HD13 LEU A 18 -7.944 0.282 -24.594 1.00 70.34 H new ATOM 0 HD21 LEU A 18 -10.474 -0.171 -22.895 1.00 1.30 H new ATOM 0 HD22 LEU A 18 -9.450 -1.489 -23.513 1.00 1.30 H new ATOM 0 HD23 LEU A 18 -9.791 -1.369 -21.771 1.00 1.30 H new ATOM 315 N ARG A 19 -6.214 -0.825 -19.175 1.00 51.03 N ATOM 316 CA ARG A 19 -6.546 -0.694 -17.762 1.00 0.13 C ATOM 317 C ARG A 19 -5.488 0.125 -17.029 1.00 1.45 C ATOM 318 O ARG A 19 -5.748 0.681 -15.962 1.00 31.02 O ATOM 319 CB ARG A 19 -6.675 -2.075 -17.116 1.00 41.21 C ATOM 320 CG ARG A 19 -6.683 -2.038 -15.597 1.00 23.44 C ATOM 321 CD ARG A 19 -6.881 -3.426 -15.007 1.00 72.01 C ATOM 322 NE ARG A 19 -8.270 -3.868 -15.103 1.00 1.24 N ATOM 323 CZ ARG A 19 -8.747 -4.934 -14.471 1.00 21.43 C ATOM 324 NH1 ARG A 19 -7.951 -5.664 -13.701 1.00 71.23 N ATOM 325 NH2 ARG A 19 -10.023 -5.273 -14.607 1.00 43.35 N ATOM 0 H ARG A 19 -5.846 -1.739 -19.439 1.00 51.03 H new ATOM 0 HA ARG A 19 -7.501 -0.174 -17.686 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -7.595 -2.545 -17.464 1.00 41.21 H new ATOM 0 HB3 ARG A 19 -5.849 -2.702 -17.451 1.00 41.21 H new ATOM 0 HG2 ARG A 19 -5.743 -1.619 -15.237 1.00 23.44 H new ATOM 0 HG3 ARG A 19 -7.479 -1.378 -15.252 1.00 23.44 H new ATOM 0 HD2 ARG A 19 -6.238 -4.136 -15.527 1.00 72.01 H new ATOM 0 HD3 ARG A 19 -6.573 -3.423 -13.961 1.00 72.01 H new ATOM 0 HE ARG A 19 -8.908 -3.328 -15.687 1.00 1.24 H new ATOM 0 HH11 ARG A 19 -6.970 -5.407 -13.593 1.00 71.23 H new ATOM 0 HH12 ARG A 19 -8.320 -6.482 -13.217 1.00 71.23 H new ATOM 0 HH21 ARG A 19 -10.639 -4.714 -15.198 1.00 43.35 H new ATOM 0 HH22 ARG A 19 -10.388 -6.092 -14.121 1.00 43.35 H new ATOM 339 N ALA A 20 -4.294 0.195 -17.608 1.00 51.14 N ATOM 340 CA ALA A 20 -3.198 0.947 -17.011 1.00 44.23 C ATOM 341 C ALA A 20 -3.024 2.300 -17.694 1.00 21.32 C ATOM 342 O ALA A 20 -2.752 3.307 -17.039 1.00 33.13 O ATOM 343 CB ALA A 20 -1.906 0.146 -17.086 1.00 50.41 C ATOM 0 H ALA A 20 -4.061 -0.260 -18.491 1.00 51.14 H new ATOM 0 HA ALA A 20 -3.441 1.127 -15.964 1.00 44.23 H new ATOM 0 HB1 ALA A 20 -1.096 0.720 -16.636 1.00 50.41 H new ATOM 0 HB2 ALA A 20 -2.028 -0.793 -16.547 1.00 50.41 H new ATOM 0 HB3 ALA A 20 -1.667 -0.063 -18.129 1.00 50.41 H new ATOM 349 N LEU A 21 -3.181 2.316 -19.013 1.00 14.13 N ATOM 350 CA LEU A 21 -3.041 3.546 -19.785 1.00 34.12 C ATOM 351 C LEU A 21 -4.088 4.574 -19.366 1.00 62.33 C ATOM 352 O LEU A 21 -3.955 5.763 -19.656 1.00 23.12 O ATOM 353 CB LEU A 21 -3.170 3.250 -21.280 1.00 40.01 C ATOM 354 CG LEU A 21 -3.297 4.467 -22.197 1.00 13.34 C ATOM 355 CD1 LEU A 21 -2.632 4.198 -23.537 1.00 73.25 C ATOM 356 CD2 LEU A 21 -4.760 4.839 -22.390 1.00 34.42 C ATOM 0 H LEU A 21 -3.405 1.492 -19.570 1.00 14.13 H new ATOM 0 HA LEU A 21 -2.052 3.960 -19.587 1.00 34.12 H new ATOM 0 HB2 LEU A 21 -2.299 2.674 -21.592 1.00 40.01 H new ATOM 0 HB3 LEU A 21 -4.043 2.614 -21.430 1.00 40.01 H new ATOM 0 HG LEU A 21 -2.788 5.308 -21.725 1.00 13.34 H new ATOM 0 HD11 LEU A 21 -2.733 5.075 -24.176 1.00 73.25 H new ATOM 0 HD12 LEU A 21 -1.575 3.982 -23.382 1.00 73.25 H new ATOM 0 HD13 LEU A 21 -3.111 3.344 -24.016 1.00 73.25 H new ATOM 0 HD21 LEU A 21 -4.831 5.707 -23.045 1.00 34.42 H new ATOM 0 HD22 LEU A 21 -5.292 4.001 -22.839 1.00 34.42 H new ATOM 0 HD23 LEU A 21 -5.206 5.076 -21.424 1.00 34.42 H new ATOM 368 N ARG A 22 -5.127 4.107 -18.682 1.00 52.40 N ATOM 369 CA ARG A 22 -6.196 4.986 -18.223 1.00 1.24 C ATOM 370 C ARG A 22 -5.940 5.452 -16.792 1.00 61.32 C ATOM 371 O ARG A 22 -6.602 6.365 -16.297 1.00 43.12 O ATOM 372 CB ARG A 22 -7.545 4.269 -18.303 1.00 41.22 C ATOM 373 CG ARG A 22 -8.738 5.196 -18.135 1.00 30.43 C ATOM 374 CD ARG A 22 -8.644 6.399 -19.060 1.00 72.31 C ATOM 375 NE ARG A 22 -8.333 6.010 -20.433 1.00 40.20 N ATOM 376 CZ ARG A 22 -8.637 6.751 -21.493 1.00 64.21 C ATOM 377 NH1 ARG A 22 -9.256 7.913 -21.339 1.00 21.03 N ATOM 378 NH2 ARG A 22 -8.320 6.329 -22.711 1.00 13.50 N ATOM 0 H ARG A 22 -5.251 3.126 -18.433 1.00 52.40 H new ATOM 0 HA ARG A 22 -6.218 5.860 -18.874 1.00 1.24 H new ATOM 0 HB2 ARG A 22 -7.621 3.763 -19.265 1.00 41.22 H new ATOM 0 HB3 ARG A 22 -7.583 3.498 -17.533 1.00 41.22 H new ATOM 0 HG2 ARG A 22 -9.658 4.648 -18.341 1.00 30.43 H new ATOM 0 HG3 ARG A 22 -8.794 5.535 -17.100 1.00 30.43 H new ATOM 0 HD2 ARG A 22 -9.588 6.944 -19.043 1.00 72.31 H new ATOM 0 HD3 ARG A 22 -7.876 7.079 -18.693 1.00 72.31 H new ATOM 0 HE ARG A 22 -7.857 5.121 -20.586 1.00 40.20 H new ATOM 0 HH11 ARG A 22 -9.500 8.241 -20.405 1.00 21.03 H new ATOM 0 HH12 ARG A 22 -9.488 8.479 -22.155 1.00 21.03 H new ATOM 0 HH21 ARG A 22 -7.843 5.436 -22.833 1.00 13.50 H new ATOM 0 HH22 ARG A 22 -8.553 6.898 -23.525 1.00 13.50 H new ATOM 392 N LEU A 23 -4.976 4.818 -16.133 1.00 34.11 N ATOM 393 CA LEU A 23 -4.633 5.166 -14.759 1.00 4.33 C ATOM 394 C LEU A 23 -3.355 5.998 -14.711 1.00 41.12 C ATOM 395 O LEU A 23 -3.125 6.747 -13.761 1.00 32.11 O ATOM 396 CB LEU A 23 -4.462 3.900 -13.918 1.00 63.21 C ATOM 397 CG LEU A 23 -4.905 3.998 -12.458 1.00 52.31 C ATOM 398 CD1 LEU A 23 -6.384 3.671 -12.326 1.00 74.53 C ATOM 399 CD2 LEU A 23 -4.072 3.072 -11.584 1.00 0.41 C ATOM 0 H LEU A 23 -4.419 4.061 -16.528 1.00 34.11 H new ATOM 0 HA LEU A 23 -5.448 5.761 -14.347 1.00 4.33 H new ATOM 0 HB2 LEU A 23 -5.022 3.094 -14.393 1.00 63.21 H new ATOM 0 HB3 LEU A 23 -3.411 3.613 -13.939 1.00 63.21 H new ATOM 0 HG LEU A 23 -4.749 5.022 -12.119 1.00 52.31 H new ATOM 0 HD11 LEU A 23 -6.681 3.746 -11.280 1.00 74.53 H new ATOM 0 HD12 LEU A 23 -6.967 4.375 -12.920 1.00 74.53 H new ATOM 0 HD13 LEU A 23 -6.566 2.657 -12.683 1.00 74.53 H new ATOM 0 HD21 LEU A 23 -4.402 3.155 -10.548 1.00 0.41 H new ATOM 0 HD22 LEU A 23 -4.196 2.043 -11.923 1.00 0.41 H new ATOM 0 HD23 LEU A 23 -3.021 3.353 -11.654 1.00 0.41 H new ATOM 411 N ILE A 24 -2.529 5.863 -15.743 1.00 5.12 N ATOM 412 CA ILE A 24 -1.276 6.605 -15.820 1.00 31.32 C ATOM 413 C ILE A 24 -1.455 7.908 -16.591 1.00 74.23 C ATOM 414 O ILE A 24 -0.635 8.819 -16.487 1.00 14.51 O ATOM 415 CB ILE A 24 -0.169 5.772 -16.492 1.00 22.51 C ATOM 416 CG1 ILE A 24 0.014 4.441 -15.759 1.00 64.11 C ATOM 417 CG2 ILE A 24 1.137 6.551 -16.520 1.00 43.12 C ATOM 418 CD1 ILE A 24 0.510 4.597 -14.339 1.00 24.24 C ATOM 0 H ILE A 24 -2.704 5.247 -16.537 1.00 5.12 H new ATOM 0 HA ILE A 24 -0.979 6.830 -14.796 1.00 31.32 H new ATOM 0 HB ILE A 24 -0.466 5.562 -17.519 1.00 22.51 H new ATOM 0 HG12 ILE A 24 -0.937 3.908 -15.747 1.00 64.11 H new ATOM 0 HG13 ILE A 24 0.718 3.823 -16.316 1.00 64.11 H new ATOM 0 HG21 ILE A 24 1.910 5.949 -16.998 1.00 43.12 H new ATOM 0 HG22 ILE A 24 0.998 7.475 -17.081 1.00 43.12 H new ATOM 0 HG23 ILE A 24 1.441 6.788 -15.501 1.00 43.12 H new ATOM 0 HD11 ILE A 24 0.617 3.614 -13.881 1.00 24.24 H new ATOM 0 HD12 ILE A 24 1.476 5.101 -14.344 1.00 24.24 H new ATOM 0 HD13 ILE A 24 -0.205 5.188 -13.767 1.00 24.24 H new ATOM 430 N GLN A 25 -2.534 7.988 -17.364 1.00 1.12 N ATOM 431 CA GLN A 25 -2.821 9.181 -18.152 1.00 73.31 C ATOM 432 C GLN A 25 -3.910 10.020 -17.492 1.00 3.53 C ATOM 433 O GLN A 25 -4.110 11.183 -17.843 1.00 52.23 O ATOM 434 CB GLN A 25 -3.250 8.791 -19.568 1.00 22.12 C ATOM 435 CG GLN A 25 -2.923 9.844 -20.614 1.00 42.11 C ATOM 436 CD GLN A 25 -3.968 9.923 -21.709 1.00 52.40 C ATOM 437 OE1 GLN A 25 -5.148 10.153 -21.441 1.00 40.24 O ATOM 438 NE2 GLN A 25 -3.540 9.733 -22.952 1.00 11.35 N ATOM 0 H GLN A 25 -3.223 7.242 -17.461 1.00 1.12 H new ATOM 0 HA GLN A 25 -1.910 9.778 -18.206 1.00 73.31 H new ATOM 0 HB2 GLN A 25 -2.763 7.855 -19.842 1.00 22.12 H new ATOM 0 HB3 GLN A 25 -4.324 8.605 -19.575 1.00 22.12 H new ATOM 0 HG2 GLN A 25 -2.835 10.817 -20.130 1.00 42.11 H new ATOM 0 HG3 GLN A 25 -1.953 9.620 -21.058 1.00 42.11 H new ATOM 0 HE21 GLN A 25 -2.553 9.545 -23.128 1.00 11.35 H new ATOM 0 HE22 GLN A 25 -4.198 9.775 -23.730 1.00 11.35 H new ATOM 447 N PHE A 26 -4.611 9.424 -16.533 1.00 64.11 N ATOM 448 CA PHE A 26 -5.680 10.117 -15.824 1.00 71.31 C ATOM 449 C PHE A 26 -5.144 11.348 -15.099 1.00 62.33 C ATOM 450 O PHE A 26 -5.820 12.373 -15.010 1.00 61.53 O ATOM 451 CB PHE A 26 -6.352 9.174 -14.823 1.00 64.14 C ATOM 452 CG PHE A 26 -7.277 9.873 -13.869 1.00 53.03 C ATOM 453 CD1 PHE A 26 -8.178 10.821 -14.327 1.00 33.01 C ATOM 454 CD2 PHE A 26 -7.247 9.582 -12.515 1.00 61.10 C ATOM 455 CE1 PHE A 26 -9.031 11.466 -13.451 1.00 4.20 C ATOM 456 CE2 PHE A 26 -8.097 10.224 -11.634 1.00 71.33 C ATOM 457 CZ PHE A 26 -8.991 11.166 -12.103 1.00 41.42 C ATOM 0 H PHE A 26 -4.458 8.462 -16.229 1.00 64.11 H new ATOM 0 HA PHE A 26 -6.417 10.442 -16.558 1.00 71.31 H new ATOM 0 HB2 PHE A 26 -6.912 8.416 -15.370 1.00 64.14 H new ATOM 0 HB3 PHE A 26 -5.582 8.653 -14.254 1.00 64.14 H new ATOM 0 HD1 PHE A 26 -8.214 11.059 -15.380 1.00 33.01 H new ATOM 0 HD2 PHE A 26 -6.551 8.845 -12.143 1.00 61.10 H new ATOM 0 HE1 PHE A 26 -9.728 12.204 -13.820 1.00 4.20 H new ATOM 0 HE2 PHE A 26 -8.062 9.989 -10.580 1.00 71.33 H new ATOM 0 HZ PHE A 26 -9.658 11.667 -11.417 1.00 41.42 H new