USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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) USER MOD Single : A 11 SER OG : rot -82:sc= -2.85! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 84:sc= -0.438 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.317 1.060 -2.340 1.00 32.40 N ATOM 2 CA PRO A 1 2.700 0.576 -2.329 1.00 64.54 C ATOM 3 C PRO A 1 2.884 -0.675 -3.183 1.00 13.22 C ATOM 4 O PRO A 1 3.774 -0.735 -4.031 1.00 54.54 O ATOM 5 CB PRO A 1 2.954 0.258 -0.854 1.00 33.53 C ATOM 6 CG PRO A 1 1.604 -0.020 -0.289 1.00 35.41 C ATOM 7 CD PRO A 1 0.649 0.865 -1.042 1.00 4.02 C ATOM 0 H2 PRO A 1 0.793 0.572 -3.067 1.00 32.40 H new ATOM 0 H3 PRO A 1 1.307 2.051 -2.580 1.00 32.40 H new ATOM 0 HA PRO A 1 3.391 1.309 -2.746 1.00 64.54 H new ATOM 0 HB2 PRO A 1 3.615 -0.602 -0.742 1.00 33.53 H new ATOM 0 HB3 PRO A 1 3.432 1.095 -0.345 1.00 33.53 H new ATOM 0 HG2 PRO A 1 1.340 -1.071 -0.409 1.00 35.41 H new ATOM 0 HG3 PRO A 1 1.576 0.196 0.779 1.00 35.41 H new ATOM 0 HD2 PRO A 1 -0.327 0.395 -1.159 1.00 4.02 H new ATOM 0 HD3 PRO A 1 0.487 1.812 -0.527 1.00 4.02 H new ATOM 15 N VAL A 2 2.036 -1.672 -2.953 1.00 33.31 N ATOM 16 CA VAL A 2 2.103 -2.921 -3.702 1.00 63.30 C ATOM 17 C VAL A 2 0.752 -3.267 -4.318 1.00 1.41 C ATOM 18 O VAL A 2 0.620 -4.259 -5.035 1.00 12.32 O ATOM 19 CB VAL A 2 2.561 -4.088 -2.807 1.00 75.51 C ATOM 20 CG1 VAL A 2 2.918 -5.301 -3.652 1.00 63.34 C ATOM 21 CG2 VAL A 2 3.738 -3.666 -1.941 1.00 54.11 C ATOM 0 H VAL A 2 1.294 -1.639 -2.254 1.00 33.31 H new ATOM 0 HA VAL A 2 2.834 -2.774 -4.497 1.00 63.30 H new ATOM 0 HB VAL A 2 1.736 -4.363 -2.149 1.00 75.51 H new ATOM 0 HG11 VAL A 2 3.239 -6.115 -3.002 1.00 63.34 H new ATOM 0 HG12 VAL A 2 2.045 -5.616 -4.224 1.00 63.34 H new ATOM 0 HG13 VAL A 2 3.726 -5.043 -4.336 1.00 63.34 H new ATOM 0 HG21 VAL A 2 4.048 -4.503 -1.315 1.00 54.11 H new ATOM 0 HG22 VAL A 2 4.568 -3.362 -2.578 1.00 54.11 H new ATOM 0 HG23 VAL A 2 3.442 -2.830 -1.308 1.00 54.11 H new ATOM 31 N PHE A 3 -0.250 -2.441 -4.034 1.00 3.21 N ATOM 32 CA PHE A 3 -1.592 -2.659 -4.560 1.00 14.34 C ATOM 33 C PHE A 3 -1.794 -1.900 -5.868 1.00 41.10 C ATOM 34 O PHE A 3 -2.672 -2.234 -6.664 1.00 1.03 O ATOM 35 CB PHE A 3 -2.641 -2.220 -3.536 1.00 13.13 C ATOM 36 CG PHE A 3 -3.192 -3.353 -2.718 1.00 63.31 C ATOM 37 CD1 PHE A 3 -4.271 -4.093 -3.174 1.00 30.24 C ATOM 38 CD2 PHE A 3 -2.630 -3.679 -1.494 1.00 65.24 C ATOM 39 CE1 PHE A 3 -4.780 -5.136 -2.423 1.00 22.02 C ATOM 40 CE2 PHE A 3 -3.134 -4.721 -0.739 1.00 61.33 C ATOM 41 CZ PHE A 3 -4.210 -5.451 -1.205 1.00 22.32 C ATOM 0 H PHE A 3 -0.158 -1.615 -3.443 1.00 3.21 H new ATOM 0 HA PHE A 3 -1.709 -3.725 -4.757 1.00 14.34 H new ATOM 0 HB2 PHE A 3 -2.198 -1.482 -2.868 1.00 13.13 H new ATOM 0 HB3 PHE A 3 -3.461 -1.726 -4.057 1.00 13.13 H new ATOM 0 HD1 PHE A 3 -4.719 -3.852 -4.127 1.00 30.24 H new ATOM 0 HD2 PHE A 3 -1.788 -3.112 -1.126 1.00 65.24 H new ATOM 0 HE1 PHE A 3 -5.623 -5.704 -2.788 1.00 22.02 H new ATOM 0 HE2 PHE A 3 -2.687 -4.964 0.214 1.00 61.33 H new ATOM 0 HZ PHE A 3 -4.605 -6.267 -0.618 1.00 22.32 H new ATOM 51 N VAL A 4 -0.974 -0.876 -6.084 1.00 13.35 N ATOM 52 CA VAL A 4 -1.061 -0.069 -7.295 1.00 12.12 C ATOM 53 C VAL A 4 -0.050 -0.532 -8.337 1.00 62.13 C ATOM 54 O VAL A 4 -0.324 -0.508 -9.537 1.00 73.10 O ATOM 55 CB VAL A 4 -0.825 1.423 -6.994 1.00 3.04 C ATOM 56 CG1 VAL A 4 -1.109 2.268 -8.226 1.00 11.33 C ATOM 57 CG2 VAL A 4 -1.682 1.871 -5.820 1.00 11.53 C ATOM 0 H VAL A 4 -0.242 -0.586 -5.436 1.00 13.35 H new ATOM 0 HA VAL A 4 -2.069 -0.197 -7.689 1.00 12.12 H new ATOM 0 HB VAL A 4 0.222 1.560 -6.723 1.00 3.04 H new ATOM 0 HG11 VAL A 4 -0.937 3.319 -7.994 1.00 11.33 H new ATOM 0 HG12 VAL A 4 -0.448 1.962 -9.037 1.00 11.33 H new ATOM 0 HG13 VAL A 4 -2.146 2.129 -8.531 1.00 11.33 H new ATOM 0 HG21 VAL A 4 -1.503 2.928 -5.621 1.00 11.53 H new ATOM 0 HG22 VAL A 4 -2.735 1.720 -6.060 1.00 11.53 H new ATOM 0 HG23 VAL A 4 -1.424 1.287 -4.937 1.00 11.53 H new ATOM 67 N SER A 5 1.121 -0.954 -7.871 1.00 62.12 N ATOM 68 CA SER A 5 2.176 -1.420 -8.764 1.00 20.44 C ATOM 69 C SER A 5 1.779 -2.732 -9.435 1.00 42.52 C ATOM 70 O SER A 5 2.195 -3.018 -10.558 1.00 21.10 O ATOM 71 CB SER A 5 3.483 -1.606 -7.990 1.00 12.41 C ATOM 72 OG SER A 5 4.172 -0.375 -7.852 1.00 25.42 O ATOM 0 H SER A 5 1.363 -0.983 -6.881 1.00 62.12 H new ATOM 0 HA SER A 5 2.323 -0.666 -9.537 1.00 20.44 H new ATOM 0 HB2 SER A 5 3.270 -2.020 -7.004 1.00 12.41 H new ATOM 0 HB3 SER A 5 4.117 -2.326 -8.508 1.00 12.41 H new ATOM 0 HG SER A 5 5.003 -0.519 -7.353 1.00 25.42 H new ATOM 78 N VAL A 6 0.971 -3.525 -8.739 1.00 64.00 N ATOM 79 CA VAL A 6 0.516 -4.806 -9.267 1.00 4.31 C ATOM 80 C VAL A 6 -0.681 -4.624 -10.193 1.00 64.24 C ATOM 81 O VAL A 6 -0.958 -5.474 -11.040 1.00 70.10 O ATOM 82 CB VAL A 6 0.132 -5.775 -8.133 1.00 60.35 C ATOM 83 CG1 VAL A 6 -0.392 -7.084 -8.705 1.00 11.12 C ATOM 84 CG2 VAL A 6 1.321 -6.022 -7.218 1.00 25.21 C ATOM 0 H VAL A 6 0.618 -3.303 -7.808 1.00 64.00 H new ATOM 0 HA VAL A 6 1.347 -5.230 -9.831 1.00 4.31 H new ATOM 0 HB VAL A 6 -0.663 -5.320 -7.542 1.00 60.35 H new ATOM 0 HG11 VAL A 6 -0.658 -7.757 -7.890 1.00 11.12 H new ATOM 0 HG12 VAL A 6 -1.273 -6.887 -9.316 1.00 11.12 H new ATOM 0 HG13 VAL A 6 0.380 -7.547 -9.320 1.00 11.12 H new ATOM 0 HG21 VAL A 6 1.032 -6.709 -6.423 1.00 25.21 H new ATOM 0 HG22 VAL A 6 2.139 -6.457 -7.793 1.00 25.21 H new ATOM 0 HG23 VAL A 6 1.646 -5.078 -6.781 1.00 25.21 H new ATOM 94 N TYR A 7 -1.386 -3.511 -10.028 1.00 33.23 N ATOM 95 CA TYR A 7 -2.556 -3.218 -10.848 1.00 64.41 C ATOM 96 C TYR A 7 -2.175 -2.364 -12.053 1.00 52.15 C ATOM 97 O TYR A 7 -2.868 -2.363 -13.072 1.00 44.23 O ATOM 98 CB TYR A 7 -3.621 -2.502 -10.017 1.00 73.10 C ATOM 99 CG TYR A 7 -4.598 -3.441 -9.346 1.00 32.00 C ATOM 100 CD1 TYR A 7 -4.151 -4.542 -8.626 1.00 64.35 C ATOM 101 CD2 TYR A 7 -5.968 -3.228 -9.432 1.00 53.31 C ATOM 102 CE1 TYR A 7 -5.039 -5.403 -8.012 1.00 73.42 C ATOM 103 CE2 TYR A 7 -6.864 -4.083 -8.820 1.00 12.42 C ATOM 104 CZ TYR A 7 -6.395 -5.169 -8.111 1.00 61.13 C ATOM 105 OH TYR A 7 -7.284 -6.024 -7.501 1.00 51.22 O ATOM 0 H TYR A 7 -1.168 -2.796 -9.334 1.00 33.23 H new ATOM 0 HA TYR A 7 -2.962 -4.163 -11.209 1.00 64.41 H new ATOM 0 HB2 TYR A 7 -3.129 -1.897 -9.255 1.00 73.10 H new ATOM 0 HB3 TYR A 7 -4.172 -1.817 -10.661 1.00 73.10 H new ATOM 0 HD1 TYR A 7 -3.090 -4.728 -8.545 1.00 64.35 H new ATOM 0 HD2 TYR A 7 -6.339 -2.379 -9.987 1.00 53.31 H new ATOM 0 HE1 TYR A 7 -4.674 -6.255 -7.457 1.00 73.42 H new ATOM 0 HE2 TYR A 7 -7.926 -3.902 -8.896 1.00 12.42 H new ATOM 0 HH TYR A 7 -8.200 -5.717 -7.667 1.00 51.22 H new ATOM 115 N LEU A 8 -1.070 -1.638 -11.930 1.00 44.12 N ATOM 116 CA LEU A 8 -0.594 -0.778 -13.009 1.00 34.41 C ATOM 117 C LEU A 8 0.433 -1.505 -13.872 1.00 13.35 C ATOM 118 O LEU A 8 0.834 -1.011 -14.924 1.00 51.23 O ATOM 119 CB LEU A 8 0.017 0.501 -12.436 1.00 42.31 C ATOM 120 CG LEU A 8 -0.971 1.599 -12.040 1.00 72.22 C ATOM 121 CD1 LEU A 8 -0.239 2.777 -11.418 1.00 1.43 C ATOM 122 CD2 LEU A 8 -1.780 2.049 -13.248 1.00 33.21 C ATOM 0 H LEU A 8 -0.486 -1.627 -11.094 1.00 44.12 H new ATOM 0 HA LEU A 8 -1.447 -0.516 -13.635 1.00 34.41 H new ATOM 0 HB2 LEU A 8 0.606 0.236 -11.558 1.00 42.31 H new ATOM 0 HB3 LEU A 8 0.709 0.911 -13.172 1.00 42.31 H new ATOM 0 HG LEU A 8 -1.658 1.192 -11.298 1.00 72.22 H new ATOM 0 HD11 LEU A 8 -0.958 3.548 -11.143 1.00 1.43 H new ATOM 0 HD12 LEU A 8 0.295 2.445 -10.528 1.00 1.43 H new ATOM 0 HD13 LEU A 8 0.472 3.184 -12.137 1.00 1.43 H new ATOM 0 HD21 LEU A 8 -2.478 2.831 -12.948 1.00 33.21 H new ATOM 0 HD22 LEU A 8 -1.107 2.437 -14.012 1.00 33.21 H new ATOM 0 HD23 LEU A 8 -2.335 1.202 -13.650 1.00 33.21 H new ATOM 134 N ASN A 9 0.853 -2.681 -13.418 1.00 75.52 N ATOM 135 CA ASN A 9 1.832 -3.477 -14.149 1.00 71.15 C ATOM 136 C ASN A 9 1.151 -4.607 -14.917 1.00 3.42 C ATOM 137 O ASN A 9 1.521 -4.911 -16.051 1.00 24.43 O ATOM 138 CB ASN A 9 2.872 -4.054 -13.187 1.00 43.32 C ATOM 139 CG ASN A 9 3.717 -5.137 -13.830 1.00 40.32 C ATOM 140 OD1 ASN A 9 3.678 -6.296 -13.419 1.00 33.32 O ATOM 141 ND2 ASN A 9 4.487 -4.762 -14.845 1.00 51.22 N ATOM 0 H ASN A 9 0.531 -3.104 -12.548 1.00 75.52 H new ATOM 0 HA ASN A 9 2.332 -2.824 -14.865 1.00 71.15 H new ATOM 0 HB2 ASN A 9 3.521 -3.252 -12.834 1.00 43.32 H new ATOM 0 HB3 ASN A 9 2.366 -4.463 -12.312 1.00 43.32 H new ATOM 0 HD21 ASN A 9 5.078 -5.447 -15.317 1.00 51.22 H new ATOM 0 HD22 ASN A 9 4.488 -3.789 -15.153 1.00 51.22 H new ATOM 148 N ARG A 10 0.155 -5.223 -14.290 1.00 75.45 N ATOM 149 CA ARG A 10 -0.578 -6.319 -14.914 1.00 25.43 C ATOM 150 C ARG A 10 -1.610 -5.790 -15.904 1.00 51.44 C ATOM 151 O ARG A 10 -2.187 -6.550 -16.681 1.00 34.40 O ATOM 152 CB ARG A 10 -1.268 -7.171 -13.847 1.00 55.01 C ATOM 153 CG ARG A 10 -0.358 -8.210 -13.213 1.00 2.52 C ATOM 154 CD ARG A 10 -1.114 -9.487 -12.883 1.00 14.33 C ATOM 155 NE ARG A 10 -1.630 -10.143 -14.081 1.00 44.14 N ATOM 156 CZ ARG A 10 -0.870 -10.830 -14.927 1.00 20.52 C ATOM 157 NH1 ARG A 10 0.432 -10.951 -14.706 1.00 33.42 N ATOM 158 NH2 ARG A 10 -1.412 -11.399 -15.996 1.00 34.31 N ATOM 0 H ARG A 10 -0.163 -4.983 -13.351 1.00 75.45 H new ATOM 0 HA ARG A 10 0.136 -6.937 -15.458 1.00 25.43 H new ATOM 0 HB2 ARG A 10 -1.656 -6.516 -13.067 1.00 55.01 H new ATOM 0 HB3 ARG A 10 -2.124 -7.675 -14.295 1.00 55.01 H new ATOM 0 HG2 ARG A 10 0.464 -8.438 -13.892 1.00 2.52 H new ATOM 0 HG3 ARG A 10 0.083 -7.802 -12.304 1.00 2.52 H new ATOM 0 HD2 ARG A 10 -0.454 -10.172 -12.351 1.00 14.33 H new ATOM 0 HD3 ARG A 10 -1.941 -9.255 -12.212 1.00 14.33 H new ATOM 0 HE ARG A 10 -2.628 -10.070 -14.279 1.00 44.14 H new ATOM 0 HH11 ARG A 10 0.852 -10.516 -13.885 1.00 33.42 H new ATOM 0 HH12 ARG A 10 1.013 -11.479 -15.357 1.00 33.42 H new ATOM 0 HH21 ARG A 10 -2.413 -11.309 -16.169 1.00 34.31 H new ATOM 0 HH22 ARG A 10 -0.827 -11.926 -16.645 1.00 34.31 H new ATOM 172 N SER A 11 -1.838 -4.480 -15.871 1.00 24.43 N ATOM 173 CA SER A 11 -2.804 -3.849 -16.762 1.00 64.33 C ATOM 174 C SER A 11 -2.227 -3.694 -18.166 1.00 64.42 C ATOM 175 O SER A 11 -2.949 -3.782 -19.159 1.00 11.00 O ATOM 176 CB SER A 11 -3.217 -2.482 -16.215 1.00 11.11 C ATOM 177 OG SER A 11 -2.139 -1.854 -15.544 1.00 4.30 O ATOM 0 H SER A 11 -1.366 -3.836 -15.236 1.00 24.43 H new ATOM 0 HA SER A 11 -3.683 -4.491 -16.818 1.00 64.33 H new ATOM 0 HB2 SER A 11 -3.559 -1.848 -17.033 1.00 11.11 H new ATOM 0 HB3 SER A 11 -4.057 -2.600 -15.530 1.00 11.11 H new ATOM 0 HG SER A 11 -2.071 -2.207 -14.632 1.00 4.30 H new ATOM 183 N TRP A 12 -0.921 -3.464 -18.240 1.00 1.22 N ATOM 184 CA TRP A 12 -0.246 -3.296 -19.522 1.00 24.33 C ATOM 185 C TRP A 12 -0.600 -4.431 -20.476 1.00 71.31 C ATOM 186 O TRP A 12 -0.866 -4.203 -21.657 1.00 3.21 O ATOM 187 CB TRP A 12 1.269 -3.238 -19.320 1.00 4.24 C ATOM 188 CG TRP A 12 1.862 -1.902 -19.654 1.00 62.41 C ATOM 189 CD1 TRP A 12 2.649 -1.601 -20.729 1.00 25.25 C ATOM 190 CD2 TRP A 12 1.716 -0.689 -18.908 1.00 64.12 C ATOM 191 NE1 TRP A 12 3.002 -0.273 -20.695 1.00 70.55 N ATOM 192 CE2 TRP A 12 2.442 0.308 -19.589 1.00 55.22 C ATOM 193 CE3 TRP A 12 1.042 -0.347 -17.733 1.00 23.53 C ATOM 194 CZ2 TRP A 12 2.511 1.621 -19.131 1.00 50.34 C ATOM 195 CZ3 TRP A 12 1.112 0.956 -17.279 1.00 45.15 C ATOM 196 CH2 TRP A 12 1.842 1.928 -17.978 1.00 34.21 C ATOM 0 H TRP A 12 -0.308 -3.390 -17.428 1.00 1.22 H new ATOM 0 HA TRP A 12 -0.583 -2.358 -19.962 1.00 24.33 H new ATOM 0 HB2 TRP A 12 1.500 -3.481 -18.283 1.00 4.24 H new ATOM 0 HB3 TRP A 12 1.740 -4.002 -19.939 1.00 4.24 H new ATOM 0 HD1 TRP A 12 2.950 -2.303 -21.493 1.00 25.25 H new ATOM 0 HE1 TRP A 12 3.587 0.203 -21.382 1.00 70.55 H new ATOM 0 HE3 TRP A 12 0.476 -1.089 -17.189 1.00 23.53 H new ATOM 0 HZ2 TRP A 12 3.073 2.371 -19.667 1.00 50.34 H new ATOM 0 HZ3 TRP A 12 0.596 1.230 -16.371 1.00 45.15 H new ATOM 0 HH2 TRP A 12 1.877 2.939 -17.599 1.00 34.21 H new ATOM 207 N LEU A 13 -0.603 -5.655 -19.958 1.00 42.33 N ATOM 208 CA LEU A 13 -0.925 -6.826 -20.765 1.00 74.34 C ATOM 209 C LEU A 13 -2.270 -7.417 -20.354 1.00 72.22 C ATOM 210 O LEU A 13 -2.767 -8.352 -20.981 1.00 41.24 O ATOM 211 CB LEU A 13 0.172 -7.883 -20.628 1.00 2.22 C ATOM 212 CG LEU A 13 0.922 -8.243 -21.911 1.00 0.21 C ATOM 213 CD1 LEU A 13 2.395 -8.482 -21.619 1.00 43.40 C ATOM 214 CD2 LEU A 13 0.301 -9.468 -22.566 1.00 13.22 C ATOM 0 H LEU A 13 -0.386 -5.862 -18.983 1.00 42.33 H new ATOM 0 HA LEU A 13 -0.989 -6.512 -21.807 1.00 74.34 H new ATOM 0 HB2 LEU A 13 0.897 -7.532 -19.894 1.00 2.22 H new ATOM 0 HB3 LEU A 13 -0.275 -8.792 -20.225 1.00 2.22 H new ATOM 0 HG LEU A 13 0.841 -7.405 -22.603 1.00 0.21 H new ATOM 0 HD11 LEU A 13 2.913 -8.737 -22.544 1.00 43.40 H new ATOM 0 HD12 LEU A 13 2.833 -7.578 -21.195 1.00 43.40 H new ATOM 0 HD13 LEU A 13 2.497 -9.302 -20.908 1.00 43.40 H new ATOM 0 HD21 LEU A 13 0.848 -9.710 -23.478 1.00 13.22 H new ATOM 0 HD22 LEU A 13 0.350 -10.313 -21.879 1.00 13.22 H new ATOM 0 HD23 LEU A 13 -0.741 -9.261 -22.812 1.00 13.22 H new ATOM 226 N GLY A 14 -2.856 -6.864 -19.297 1.00 2.54 N ATOM 227 CA GLY A 14 -4.139 -7.347 -18.821 1.00 62.22 C ATOM 228 C GLY A 14 -5.302 -6.771 -19.604 1.00 61.22 C ATOM 229 O GLY A 14 -6.401 -7.328 -19.598 1.00 2.32 O ATOM 0 H GLY A 14 -2.465 -6.089 -18.761 1.00 2.54 H new ATOM 0 HA2 GLY A 14 -4.162 -8.435 -18.889 1.00 62.22 H new ATOM 0 HA3 GLY A 14 -4.252 -7.091 -17.768 1.00 62.22 H new ATOM 233 N LEU A 15 -5.062 -5.653 -20.279 1.00 52.45 N ATOM 234 CA LEU A 15 -6.099 -4.999 -21.070 1.00 73.13 C ATOM 235 C LEU A 15 -5.506 -4.349 -22.316 1.00 61.31 C ATOM 236 O LEU A 15 -5.986 -3.313 -22.776 1.00 64.01 O ATOM 237 CB LEU A 15 -6.823 -3.947 -20.228 1.00 74.22 C ATOM 238 CG LEU A 15 -8.324 -4.165 -20.027 1.00 45.21 C ATOM 239 CD1 LEU A 15 -8.575 -5.083 -18.841 1.00 74.13 C ATOM 240 CD2 LEU A 15 -9.034 -2.833 -19.833 1.00 73.33 C ATOM 0 H LEU A 15 -4.158 -5.180 -20.295 1.00 52.45 H new ATOM 0 HA LEU A 15 -6.814 -5.759 -21.385 1.00 73.13 H new ATOM 0 HB2 LEU A 15 -6.348 -3.905 -19.248 1.00 74.22 H new ATOM 0 HB3 LEU A 15 -6.677 -2.973 -20.695 1.00 74.22 H new ATOM 0 HG LEU A 15 -8.726 -4.642 -20.921 1.00 45.21 H new ATOM 0 HD11 LEU A 15 -9.648 -5.227 -18.713 1.00 74.13 H new ATOM 0 HD12 LEU A 15 -8.098 -6.047 -19.020 1.00 74.13 H new ATOM 0 HD13 LEU A 15 -8.159 -4.634 -17.939 1.00 74.13 H new ATOM 0 HD21 LEU A 15 -10.101 -3.007 -19.691 1.00 73.33 H new ATOM 0 HD22 LEU A 15 -8.629 -2.329 -18.956 1.00 73.33 H new ATOM 0 HD23 LEU A 15 -8.882 -2.208 -20.713 1.00 73.33 H new ATOM 252 N ARG A 16 -4.461 -4.966 -22.859 1.00 32.45 N ATOM 253 CA ARG A 16 -3.803 -4.449 -24.052 1.00 10.41 C ATOM 254 C ARG A 16 -3.469 -2.969 -23.890 1.00 1.43 C ATOM 255 O ARG A 16 -3.641 -2.177 -24.817 1.00 63.21 O ATOM 256 CB ARG A 16 -4.694 -4.650 -25.279 1.00 44.33 C ATOM 257 CG ARG A 16 -5.003 -6.108 -25.575 1.00 34.24 C ATOM 258 CD ARG A 16 -4.786 -6.438 -27.043 1.00 42.31 C ATOM 259 NE ARG A 16 -5.522 -7.631 -27.451 1.00 62.22 N ATOM 260 CZ ARG A 16 -5.628 -8.033 -28.713 1.00 33.53 C ATOM 261 NH1 ARG A 16 -5.049 -7.341 -29.684 1.00 22.42 N ATOM 262 NH2 ARG A 16 -6.315 -9.131 -29.005 1.00 12.52 N ATOM 0 H ARG A 16 -4.052 -5.825 -22.491 1.00 32.45 H new ATOM 0 HA ARG A 16 -2.873 -5.001 -24.192 1.00 10.41 H new ATOM 0 HB2 ARG A 16 -5.630 -4.112 -25.130 1.00 44.33 H new ATOM 0 HB3 ARG A 16 -4.207 -4.207 -26.148 1.00 44.33 H new ATOM 0 HG2 ARG A 16 -4.369 -6.747 -24.960 1.00 34.24 H new ATOM 0 HG3 ARG A 16 -6.036 -6.325 -25.301 1.00 34.24 H new ATOM 0 HD2 ARG A 16 -5.099 -5.592 -27.655 1.00 42.31 H new ATOM 0 HD3 ARG A 16 -3.722 -6.588 -27.227 1.00 42.31 H new ATOM 0 HE ARG A 16 -5.980 -8.186 -26.728 1.00 62.22 H new ATOM 0 HH11 ARG A 16 -4.520 -6.497 -29.463 1.00 22.42 H new ATOM 0 HH12 ARG A 16 -5.132 -7.652 -30.652 1.00 22.42 H new ATOM 0 HH21 ARG A 16 -6.762 -9.666 -28.260 1.00 12.52 H new ATOM 0 HH22 ARG A 16 -6.396 -9.439 -29.974 1.00 12.52 H new ATOM 276 N PHE A 17 -2.991 -2.602 -22.705 1.00 53.51 N ATOM 277 CA PHE A 17 -2.634 -1.217 -22.420 1.00 55.55 C ATOM 278 C PHE A 17 -3.877 -0.332 -22.382 1.00 11.25 C ATOM 279 O PHE A 17 -3.884 0.773 -22.927 1.00 74.52 O ATOM 280 CB PHE A 17 -1.655 -0.693 -23.473 1.00 21.40 C ATOM 281 CG PHE A 17 -0.666 -1.724 -23.936 1.00 65.31 C ATOM 282 CD1 PHE A 17 0.369 -2.132 -23.109 1.00 12.41 C ATOM 283 CD2 PHE A 17 -0.770 -2.286 -25.198 1.00 71.31 C ATOM 284 CE1 PHE A 17 1.281 -3.079 -23.533 1.00 31.50 C ATOM 285 CE2 PHE A 17 0.139 -3.235 -25.628 1.00 11.05 C ATOM 286 CZ PHE A 17 1.165 -3.633 -24.793 1.00 41.33 C ATOM 0 H PHE A 17 -2.842 -3.245 -21.927 1.00 53.51 H new ATOM 0 HA PHE A 17 -2.156 -1.186 -21.441 1.00 55.55 H new ATOM 0 HB2 PHE A 17 -2.218 -0.329 -24.332 1.00 21.40 H new ATOM 0 HB3 PHE A 17 -1.114 0.160 -23.063 1.00 21.40 H new ATOM 0 HD1 PHE A 17 0.463 -1.705 -22.122 1.00 12.41 H new ATOM 0 HD2 PHE A 17 -1.571 -1.979 -25.854 1.00 71.31 H new ATOM 0 HE1 PHE A 17 2.084 -3.386 -22.880 1.00 31.50 H new ATOM 0 HE2 PHE A 17 0.047 -3.664 -26.615 1.00 11.05 H new ATOM 0 HZ PHE A 17 1.875 -4.376 -25.125 1.00 41.33 H new ATOM 296 N LEU A 18 -4.927 -0.825 -21.733 1.00 44.33 N ATOM 297 CA LEU A 18 -6.176 -0.080 -21.623 1.00 33.13 C ATOM 298 C LEU A 18 -6.571 0.108 -20.161 1.00 65.22 C ATOM 299 O LEU A 18 -7.161 1.123 -19.793 1.00 41.50 O ATOM 300 CB LEU A 18 -7.293 -0.806 -22.375 1.00 13.41 C ATOM 301 CG LEU A 18 -8.478 0.057 -22.812 1.00 33.55 C ATOM 302 CD1 LEU A 18 -8.092 0.937 -23.990 1.00 13.11 C ATOM 303 CD2 LEU A 18 -9.672 -0.818 -23.165 1.00 54.04 C ATOM 0 H LEU A 18 -4.938 -1.737 -21.276 1.00 44.33 H new ATOM 0 HA LEU A 18 -6.025 0.903 -22.069 1.00 33.13 H new ATOM 0 HB2 LEU A 18 -6.863 -1.273 -23.261 1.00 13.41 H new ATOM 0 HB3 LEU A 18 -7.668 -1.609 -21.741 1.00 13.41 H new ATOM 0 HG LEU A 18 -8.759 0.703 -21.980 1.00 33.55 H new ATOM 0 HD11 LEU A 18 -8.948 1.544 -24.287 1.00 13.11 H new ATOM 0 HD12 LEU A 18 -7.267 1.589 -23.702 1.00 13.11 H new ATOM 0 HD13 LEU A 18 -7.784 0.310 -24.827 1.00 13.11 H new ATOM 0 HD21 LEU A 18 -10.506 -0.188 -23.474 1.00 54.04 H new ATOM 0 HD22 LEU A 18 -9.403 -1.489 -23.981 1.00 54.04 H new ATOM 0 HD23 LEU A 18 -9.963 -1.405 -22.294 1.00 54.04 H new ATOM 315 N ARG A 19 -6.238 -0.877 -19.333 1.00 13.23 N ATOM 316 CA ARG A 19 -6.557 -0.819 -17.911 1.00 62.32 C ATOM 317 C ARG A 19 -5.562 0.066 -17.167 1.00 11.44 C ATOM 318 O ARG A 19 -5.834 0.525 -16.057 1.00 44.14 O ATOM 319 CB ARG A 19 -6.554 -2.226 -17.309 1.00 11.51 C ATOM 320 CG ARG A 19 -6.683 -2.240 -15.795 1.00 2.25 C ATOM 321 CD ARG A 19 -6.677 -3.659 -15.248 1.00 54.13 C ATOM 322 NE ARG A 19 -7.579 -3.810 -14.109 1.00 63.42 N ATOM 323 CZ ARG A 19 -8.896 -3.940 -14.226 1.00 44.02 C ATOM 324 NH1 ARG A 19 -9.461 -3.937 -15.425 1.00 54.23 N ATOM 325 NH2 ARG A 19 -9.649 -4.074 -13.142 1.00 52.53 N ATOM 0 H ARG A 19 -5.748 -1.724 -19.622 1.00 13.23 H new ATOM 0 HA ARG A 19 -7.552 -0.387 -17.804 1.00 62.32 H new ATOM 0 HB2 ARG A 19 -7.375 -2.799 -17.741 1.00 11.51 H new ATOM 0 HB3 ARG A 19 -5.630 -2.731 -17.591 1.00 11.51 H new ATOM 0 HG2 ARG A 19 -5.862 -1.675 -15.354 1.00 2.25 H new ATOM 0 HG3 ARG A 19 -7.607 -1.740 -15.503 1.00 2.25 H new ATOM 0 HD2 ARG A 19 -6.969 -4.353 -16.036 1.00 54.13 H new ATOM 0 HD3 ARG A 19 -5.664 -3.927 -14.947 1.00 54.13 H new ATOM 0 HE ARG A 19 -7.175 -3.816 -13.172 1.00 63.42 H new ATOM 0 HH11 ARG A 19 -8.884 -3.835 -16.260 1.00 54.23 H new ATOM 0 HH12 ARG A 19 -10.472 -4.037 -15.512 1.00 54.23 H new ATOM 0 HH21 ARG A 19 -9.217 -4.077 -12.218 1.00 52.53 H new ATOM 0 HH22 ARG A 19 -10.660 -4.174 -13.233 1.00 52.53 H new ATOM 339 N ALA A 20 -4.409 0.302 -17.785 1.00 33.15 N ATOM 340 CA ALA A 20 -3.375 1.133 -17.181 1.00 51.34 C ATOM 341 C ALA A 20 -3.331 2.512 -17.831 1.00 12.32 C ATOM 342 O ALA A 20 -3.153 3.524 -17.152 1.00 2.34 O ATOM 343 CB ALA A 20 -2.019 0.452 -17.292 1.00 50.22 C ATOM 0 H ALA A 20 -4.168 -0.071 -18.703 1.00 33.15 H new ATOM 0 HA ALA A 20 -3.618 1.264 -16.127 1.00 51.34 H new ATOM 0 HB1 ALA A 20 -1.256 1.084 -16.837 1.00 50.22 H new ATOM 0 HB2 ALA A 20 -2.050 -0.508 -16.776 1.00 50.22 H new ATOM 0 HB3 ALA A 20 -1.777 0.291 -18.343 1.00 50.22 H new ATOM 349 N LEU A 21 -3.494 2.546 -19.149 1.00 32.23 N ATOM 350 CA LEU A 21 -3.473 3.802 -19.891 1.00 24.43 C ATOM 351 C LEU A 21 -4.563 4.746 -19.395 1.00 31.21 C ATOM 352 O LEU A 21 -4.501 5.955 -19.619 1.00 64.45 O ATOM 353 CB LEU A 21 -3.653 3.536 -21.386 1.00 40.33 C ATOM 354 CG LEU A 21 -2.384 3.598 -22.237 1.00 24.53 C ATOM 355 CD1 LEU A 21 -2.703 3.303 -23.694 1.00 41.32 C ATOM 356 CD2 LEU A 21 -1.715 4.957 -22.099 1.00 43.44 C ATOM 0 H LEU A 21 -3.642 1.718 -19.726 1.00 32.23 H new ATOM 0 HA LEU A 21 -2.506 4.277 -19.727 1.00 24.43 H new ATOM 0 HB2 LEU A 21 -4.100 2.549 -21.508 1.00 40.33 H new ATOM 0 HB3 LEU A 21 -4.366 4.260 -21.780 1.00 40.33 H new ATOM 0 HG LEU A 21 -1.691 2.837 -21.878 1.00 24.53 H new ATOM 0 HD11 LEU A 21 -1.788 3.352 -24.284 1.00 41.32 H new ATOM 0 HD12 LEU A 21 -3.136 2.306 -23.777 1.00 41.32 H new ATOM 0 HD13 LEU A 21 -3.415 4.040 -24.067 1.00 41.32 H new ATOM 0 HD21 LEU A 21 -0.814 4.983 -22.711 1.00 43.44 H new ATOM 0 HD22 LEU A 21 -2.402 5.736 -22.431 1.00 43.44 H new ATOM 0 HD23 LEU A 21 -1.450 5.128 -21.056 1.00 43.44 H new ATOM 368 N ARG A 22 -5.561 4.186 -18.718 1.00 45.01 N ATOM 369 CA ARG A 22 -6.664 4.978 -18.189 1.00 54.24 C ATOM 370 C ARG A 22 -6.395 5.390 -16.745 1.00 50.31 C ATOM 371 O ARG A 22 -7.114 6.215 -16.179 1.00 61.11 O ATOM 372 CB ARG A 22 -7.972 4.188 -18.270 1.00 62.11 C ATOM 373 CG ARG A 22 -8.816 4.531 -19.486 1.00 74.55 C ATOM 374 CD ARG A 22 -8.119 4.135 -20.778 1.00 44.45 C ATOM 375 NE ARG A 22 -7.360 5.244 -21.352 1.00 21.22 N ATOM 376 CZ ARG A 22 -6.971 5.289 -22.621 1.00 42.21 C ATOM 377 NH1 ARG A 22 -7.268 4.294 -23.445 1.00 70.11 N ATOM 378 NH2 ARG A 22 -6.283 6.332 -23.069 1.00 14.23 N ATOM 0 H ARG A 22 -5.628 3.187 -18.523 1.00 45.01 H new ATOM 0 HA ARG A 22 -6.754 5.880 -18.795 1.00 54.24 H new ATOM 0 HB2 ARG A 22 -7.743 3.123 -18.286 1.00 62.11 H new ATOM 0 HB3 ARG A 22 -8.556 4.375 -17.369 1.00 62.11 H new ATOM 0 HG2 ARG A 22 -9.777 4.021 -19.419 1.00 74.55 H new ATOM 0 HG3 ARG A 22 -9.023 5.601 -19.496 1.00 74.55 H new ATOM 0 HD2 ARG A 22 -7.448 3.297 -20.586 1.00 44.45 H new ATOM 0 HD3 ARG A 22 -8.860 3.791 -21.499 1.00 44.45 H new ATOM 0 HE ARG A 22 -7.116 6.026 -20.745 1.00 21.22 H new ATOM 0 HH11 ARG A 22 -7.797 3.491 -23.105 1.00 70.11 H new ATOM 0 HH12 ARG A 22 -6.968 4.332 -24.419 1.00 70.11 H new ATOM 0 HH21 ARG A 22 -6.053 7.100 -22.438 1.00 14.23 H new ATOM 0 HH22 ARG A 22 -5.985 6.366 -24.044 1.00 14.23 H new ATOM 392 N LEU A 23 -5.356 4.811 -16.154 1.00 62.12 N ATOM 393 CA LEU A 23 -4.991 5.117 -14.775 1.00 51.23 C ATOM 394 C LEU A 23 -3.749 6.002 -14.724 1.00 74.41 C ATOM 395 O LEU A 23 -3.516 6.703 -13.740 1.00 4.44 O ATOM 396 CB LEU A 23 -4.744 3.826 -13.994 1.00 31.25 C ATOM 397 CG LEU A 23 -5.519 3.675 -12.684 1.00 54.03 C ATOM 398 CD1 LEU A 23 -6.439 2.466 -12.745 1.00 33.51 C ATOM 399 CD2 LEU A 23 -4.562 3.560 -11.507 1.00 44.54 C ATOM 0 H LEU A 23 -4.751 4.127 -16.608 1.00 62.12 H new ATOM 0 HA LEU A 23 -5.819 5.658 -14.317 1.00 51.23 H new ATOM 0 HB2 LEU A 23 -4.991 2.982 -14.638 1.00 31.25 H new ATOM 0 HB3 LEU A 23 -3.679 3.757 -13.773 1.00 31.25 H new ATOM 0 HG LEU A 23 -6.131 4.566 -12.542 1.00 54.03 H new ATOM 0 HD11 LEU A 23 -6.982 2.374 -11.804 1.00 33.51 H new ATOM 0 HD12 LEU A 23 -7.148 2.590 -13.563 1.00 33.51 H new ATOM 0 HD13 LEU A 23 -5.847 1.566 -12.911 1.00 33.51 H new ATOM 0 HD21 LEU A 23 -5.132 3.453 -10.584 1.00 44.54 H new ATOM 0 HD22 LEU A 23 -3.923 2.687 -11.642 1.00 44.54 H new ATOM 0 HD23 LEU A 23 -3.945 4.457 -11.451 1.00 44.54 H new ATOM 411 N ILE A 24 -2.958 5.964 -15.791 1.00 13.11 N ATOM 412 CA ILE A 24 -1.743 6.765 -15.868 1.00 63.34 C ATOM 413 C ILE A 24 -2.000 8.087 -16.583 1.00 62.25 C ATOM 414 O ILE A 24 -1.212 9.026 -16.474 1.00 64.54 O ATOM 415 CB ILE A 24 -0.617 6.009 -16.599 1.00 2.41 C ATOM 416 CG1 ILE A 24 -0.376 4.649 -15.942 1.00 30.31 C ATOM 417 CG2 ILE A 24 0.661 6.836 -16.601 1.00 75.14 C ATOM 418 CD1 ILE A 24 0.135 4.745 -14.522 1.00 1.55 C ATOM 0 H ILE A 24 -3.137 5.388 -16.613 1.00 13.11 H new ATOM 0 HA ILE A 24 -1.431 6.964 -14.843 1.00 63.34 H new ATOM 0 HB ILE A 24 -0.922 5.843 -17.632 1.00 2.41 H new ATOM 0 HG12 ILE A 24 -1.307 4.082 -15.947 1.00 30.31 H new ATOM 0 HG13 ILE A 24 0.342 4.088 -16.540 1.00 30.31 H new ATOM 0 HG21 ILE A 24 1.448 6.289 -17.121 1.00 75.14 H new ATOM 0 HG22 ILE A 24 0.481 7.783 -17.109 1.00 75.14 H new ATOM 0 HG23 ILE A 24 0.971 7.029 -15.574 1.00 75.14 H new ATOM 0 HD11 ILE A 24 0.283 3.743 -14.120 1.00 1.55 H new ATOM 0 HD12 ILE A 24 1.083 5.284 -14.512 1.00 1.55 H new ATOM 0 HD13 ILE A 24 -0.592 5.278 -13.909 1.00 1.55 H new ATOM 430 N GLN A 25 -3.109 8.153 -17.313 1.00 63.43 N ATOM 431 CA GLN A 25 -3.470 9.361 -18.045 1.00 71.33 C ATOM 432 C GLN A 25 -4.590 10.113 -17.335 1.00 13.23 C ATOM 433 O GLN A 25 -4.860 11.276 -17.637 1.00 74.31 O ATOM 434 CB GLN A 25 -3.900 9.009 -19.471 1.00 1.33 C ATOM 435 CG GLN A 25 -3.509 10.057 -20.500 1.00 5.30 C ATOM 436 CD GLN A 25 -2.400 9.586 -21.420 1.00 4.10 C ATOM 437 OE1 GLN A 25 -2.622 9.346 -22.607 1.00 50.11 O ATOM 438 NE2 GLN A 25 -1.196 9.451 -20.876 1.00 1.12 N ATOM 0 H GLN A 25 -3.772 7.385 -17.413 1.00 63.43 H new ATOM 0 HA GLN A 25 -2.593 10.007 -18.086 1.00 71.33 H new ATOM 0 HB2 GLN A 25 -3.455 8.054 -19.750 1.00 1.33 H new ATOM 0 HB3 GLN A 25 -4.982 8.876 -19.493 1.00 1.33 H new ATOM 0 HG2 GLN A 25 -4.383 10.320 -21.096 1.00 5.30 H new ATOM 0 HG3 GLN A 25 -3.189 10.964 -19.986 1.00 5.30 H new ATOM 0 HE21 GLN A 25 -1.056 9.661 -19.888 1.00 1.12 H new ATOM 0 HE22 GLN A 25 -0.411 9.137 -21.447 1.00 1.12 H new ATOM 447 N PHE A 26 -5.240 9.443 -16.389 1.00 22.50 N ATOM 448 CA PHE A 26 -6.332 10.047 -15.636 1.00 12.51 C ATOM 449 C PHE A 26 -5.844 11.259 -14.848 1.00 2.33 C ATOM 450 O PHE A 26 -6.544 12.266 -14.739 1.00 61.10 O ATOM 451 CB PHE A 26 -6.953 9.022 -14.684 1.00 41.55 C ATOM 452 CG PHE A 26 -7.910 9.625 -13.696 1.00 74.33 C ATOM 453 CD1 PHE A 26 -8.872 10.533 -14.109 1.00 31.05 C ATOM 454 CD2 PHE A 26 -7.848 9.283 -12.355 1.00 34.11 C ATOM 455 CE1 PHE A 26 -9.755 11.089 -13.202 1.00 20.22 C ATOM 456 CE2 PHE A 26 -8.729 9.835 -11.444 1.00 2.12 C ATOM 457 CZ PHE A 26 -9.682 10.740 -11.868 1.00 14.05 C ATOM 0 H PHE A 26 -5.029 8.480 -16.126 1.00 22.50 H new ATOM 0 HA PHE A 26 -7.090 10.378 -16.346 1.00 12.51 H new ATOM 0 HB2 PHE A 26 -7.476 8.265 -15.269 1.00 41.55 H new ATOM 0 HB3 PHE A 26 -6.157 8.512 -14.142 1.00 41.55 H new ATOM 0 HD1 PHE A 26 -8.933 10.809 -15.151 1.00 31.05 H new ATOM 0 HD2 PHE A 26 -7.103 8.577 -12.018 1.00 34.11 H new ATOM 0 HE1 PHE A 26 -10.501 11.795 -13.536 1.00 20.22 H new ATOM 0 HE2 PHE A 26 -8.672 9.559 -10.401 1.00 2.12 H new ATOM 0 HZ PHE A 26 -10.369 11.174 -11.157 1.00 14.05 H new ATOM 467 N SER A 27 -4.638 11.154 -14.299 1.00 23.11 N ATOM 468 CA SER A 27 -4.056 12.239 -13.517 1.00 34.43 C ATOM 469 C SER A 27 -2.542 12.083 -13.414 1.00 51.42 C ATOM 470 O SER A 27 -2.032 11.490 -12.465 1.00 3.23 O ATOM 471 CB SER A 27 -4.673 12.273 -12.117 1.00 3.41 C ATOM 472 OG SER A 27 -6.075 12.074 -12.172 1.00 24.42 O ATOM 0 H SER A 27 -4.045 10.328 -14.381 1.00 23.11 H new ATOM 0 HA SER A 27 -4.273 13.178 -14.026 1.00 34.43 H new ATOM 0 HB2 SER A 27 -4.217 11.501 -11.497 1.00 3.41 H new ATOM 0 HB3 SER A 27 -4.457 13.231 -11.644 1.00 3.41 H new ATOM 0 HG SER A 27 -6.268 11.114 -12.206 1.00 24.42 H new ATOM 478 N GLU A 28 -1.830 12.621 -14.400 1.00 13.33 N ATOM 479 CA GLU A 28 -0.374 12.542 -14.421 1.00 74.11 C ATOM 480 C GLU A 28 0.236 13.459 -13.365 1.00 61.02 C ATOM 481 O GLU A 28 1.439 13.716 -13.373 1.00 43.15 O ATOM 482 CB GLU A 28 0.159 12.915 -15.806 1.00 74.10 C ATOM 483 CG GLU A 28 1.239 11.976 -16.316 1.00 34.42 C ATOM 484 CD GLU A 28 2.306 12.695 -17.117 1.00 64.43 C ATOM 485 OE1 GLU A 28 1.949 13.572 -17.930 1.00 54.22 O ATOM 486 OE2 GLU A 28 3.500 12.379 -16.931 1.00 4.02 O ATOM 0 H GLU A 28 -2.237 13.116 -15.194 1.00 13.33 H new ATOM 0 HA GLU A 28 -0.088 11.515 -14.194 1.00 74.11 H new ATOM 0 HB2 GLU A 28 -0.669 12.922 -16.515 1.00 74.10 H new ATOM 0 HB3 GLU A 28 0.558 13.929 -15.772 1.00 74.10 H new ATOM 0 HG2 GLU A 28 1.704 11.470 -15.470 1.00 34.42 H new ATOM 0 HG3 GLU A 28 0.782 11.205 -16.936 1.00 34.42 H new TER 493 GLU A 28