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= -0.694 USER MOD Single : A 9 ASN : amide:sc= 0.0141 K(o=0.014,f=-0.52) USER MOD Single : A 11 SER OG : rot -95:sc= -5! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.734 2.252 -3.279 1.00 44.01 N ATOM 2 CA PRO A 1 1.720 1.246 -2.949 1.00 65.04 C ATOM 3 C PRO A 1 1.793 0.029 -3.865 1.00 33.53 C ATOM 4 O PRO A 1 1.671 0.148 -5.084 1.00 24.20 O ATOM 5 CB PRO A 1 0.400 1.992 -3.156 1.00 1.43 C ATOM 6 CG PRO A 1 0.721 3.065 -4.139 1.00 74.51 C ATOM 7 CD PRO A 1 2.143 3.467 -3.864 1.00 10.21 C ATOM 0 H2 PRO A 1 3.406 1.853 -3.935 1.00 44.01 H new ATOM 0 H3 PRO A 1 3.252 2.500 -2.436 1.00 44.01 H new ATOM 0 HA PRO A 1 1.849 0.852 -1.941 1.00 65.04 H new ATOM 0 HB2 PRO A 1 -0.375 1.327 -3.536 1.00 1.43 H new ATOM 0 HB3 PRO A 1 0.031 2.410 -2.220 1.00 1.43 H new ATOM 0 HG2 PRO A 1 0.608 2.704 -5.161 1.00 74.51 H new ATOM 0 HG3 PRO A 1 0.047 3.914 -4.024 1.00 74.51 H new ATOM 0 HD2 PRO A 1 2.660 3.766 -4.776 1.00 10.21 H new ATOM 0 HD3 PRO A 1 2.196 4.311 -3.176 1.00 10.21 H new ATOM 15 N VAL A 2 1.991 -1.143 -3.269 1.00 33.21 N ATOM 16 CA VAL A 2 2.077 -2.383 -4.031 1.00 24.22 C ATOM 17 C VAL A 2 0.742 -2.722 -4.684 1.00 1.51 C ATOM 18 O VAL A 2 0.697 -3.360 -5.735 1.00 62.45 O ATOM 19 CB VAL A 2 2.513 -3.561 -3.139 1.00 0.24 C ATOM 20 CG1 VAL A 2 1.377 -3.983 -2.219 1.00 42.11 C ATOM 21 CG2 VAL A 2 2.982 -4.730 -3.992 1.00 10.14 C ATOM 0 H VAL A 2 2.095 -1.259 -2.261 1.00 33.21 H new ATOM 0 HA VAL A 2 2.827 -2.226 -4.806 1.00 24.22 H new ATOM 0 HB VAL A 2 3.348 -3.235 -2.519 1.00 0.24 H new ATOM 0 HG11 VAL A 2 1.703 -4.816 -1.597 1.00 42.11 H new ATOM 0 HG12 VAL A 2 1.093 -3.144 -1.583 1.00 42.11 H new ATOM 0 HG13 VAL A 2 0.520 -4.291 -2.817 1.00 42.11 H new ATOM 0 HG21 VAL A 2 3.286 -5.553 -3.346 1.00 10.14 H new ATOM 0 HG22 VAL A 2 2.168 -5.058 -4.639 1.00 10.14 H new ATOM 0 HG23 VAL A 2 3.828 -4.417 -4.604 1.00 10.14 H new ATOM 31 N PHE A 3 -0.345 -2.288 -4.054 1.00 61.40 N ATOM 32 CA PHE A 3 -1.683 -2.546 -4.574 1.00 10.45 C ATOM 33 C PHE A 3 -1.847 -1.953 -5.970 1.00 74.41 C ATOM 34 O PHE A 3 -2.632 -2.449 -6.779 1.00 21.52 O ATOM 35 CB PHE A 3 -2.739 -1.963 -3.632 1.00 53.55 C ATOM 36 CG PHE A 3 -2.673 -2.519 -2.239 1.00 10.32 C ATOM 37 CD1 PHE A 3 -3.163 -3.784 -1.960 1.00 31.41 C ATOM 38 CD2 PHE A 3 -2.120 -1.776 -1.208 1.00 33.21 C ATOM 39 CE1 PHE A 3 -3.104 -4.298 -0.678 1.00 70.02 C ATOM 40 CE2 PHE A 3 -2.058 -2.285 0.076 1.00 51.22 C ATOM 41 CZ PHE A 3 -2.550 -3.548 0.341 1.00 42.13 C ATOM 0 H PHE A 3 -0.326 -1.757 -3.184 1.00 61.40 H new ATOM 0 HA PHE A 3 -1.820 -3.625 -4.639 1.00 10.45 H new ATOM 0 HB2 PHE A 3 -2.617 -0.881 -3.589 1.00 53.55 H new ATOM 0 HB3 PHE A 3 -3.729 -2.156 -4.045 1.00 53.55 H new ATOM 0 HD1 PHE A 3 -3.596 -4.376 -2.753 1.00 31.41 H new ATOM 0 HD2 PHE A 3 -1.733 -0.788 -1.410 1.00 33.21 H new ATOM 0 HE1 PHE A 3 -3.491 -5.285 -0.473 1.00 70.02 H new ATOM 0 HE2 PHE A 3 -1.625 -1.696 0.871 1.00 51.22 H new ATOM 0 HZ PHE A 3 -2.502 -3.948 1.343 1.00 42.13 H new ATOM 51 N VAL A 4 -1.102 -0.888 -6.246 1.00 63.12 N ATOM 52 CA VAL A 4 -1.163 -0.227 -7.544 1.00 73.45 C ATOM 53 C VAL A 4 -0.180 -0.854 -8.527 1.00 54.21 C ATOM 54 O VAL A 4 -0.462 -0.960 -9.721 1.00 35.04 O ATOM 55 CB VAL A 4 -0.862 1.278 -7.423 1.00 3.11 C ATOM 56 CG1 VAL A 4 -1.049 1.970 -8.764 1.00 41.34 C ATOM 57 CG2 VAL A 4 -1.743 1.913 -6.358 1.00 51.42 C ATOM 0 H VAL A 4 -0.448 -0.464 -5.588 1.00 63.12 H new ATOM 0 HA VAL A 4 -2.179 -0.357 -7.918 1.00 73.45 H new ATOM 0 HB VAL A 4 0.178 1.400 -7.121 1.00 3.11 H new ATOM 0 HG11 VAL A 4 -0.832 3.033 -8.658 1.00 41.34 H new ATOM 0 HG12 VAL A 4 -0.371 1.532 -9.497 1.00 41.34 H new ATOM 0 HG13 VAL A 4 -2.078 1.842 -9.099 1.00 41.34 H new ATOM 0 HG21 VAL A 4 -1.517 2.977 -6.286 1.00 51.42 H new ATOM 0 HG22 VAL A 4 -2.791 1.782 -6.627 1.00 51.42 H new ATOM 0 HG23 VAL A 4 -1.553 1.436 -5.397 1.00 51.42 H new ATOM 67 N SER A 5 0.975 -1.268 -8.017 1.00 1.10 N ATOM 68 CA SER A 5 2.002 -1.881 -8.850 1.00 65.53 C ATOM 69 C SER A 5 1.543 -3.242 -9.366 1.00 53.32 C ATOM 70 O SER A 5 1.944 -3.678 -10.445 1.00 45.52 O ATOM 71 CB SER A 5 3.304 -2.036 -8.061 1.00 70.01 C ATOM 72 OG SER A 5 4.189 -2.935 -8.707 1.00 54.14 O ATOM 0 H SER A 5 1.223 -1.190 -7.031 1.00 1.10 H new ATOM 0 HA SER A 5 2.178 -1.228 -9.705 1.00 65.53 H new ATOM 0 HB2 SER A 5 3.784 -1.064 -7.952 1.00 70.01 H new ATOM 0 HB3 SER A 5 3.083 -2.397 -7.057 1.00 70.01 H new ATOM 0 HG SER A 5 5.014 -3.015 -8.184 1.00 54.14 H new ATOM 78 N VAL A 6 0.697 -3.908 -8.587 1.00 21.33 N ATOM 79 CA VAL A 6 0.181 -5.219 -8.964 1.00 13.42 C ATOM 80 C VAL A 6 -0.990 -5.090 -9.932 1.00 31.23 C ATOM 81 O VAL A 6 -1.285 -6.013 -10.691 1.00 73.13 O ATOM 82 CB VAL A 6 -0.274 -6.019 -7.729 1.00 63.40 C ATOM 83 CG1 VAL A 6 -1.540 -5.418 -7.139 1.00 32.10 C ATOM 84 CG2 VAL A 6 -0.486 -7.481 -8.091 1.00 74.44 C ATOM 0 H VAL A 6 0.354 -3.562 -7.691 1.00 21.33 H new ATOM 0 HA VAL A 6 0.996 -5.752 -9.453 1.00 13.42 H new ATOM 0 HB VAL A 6 0.510 -5.965 -6.974 1.00 63.40 H new ATOM 0 HG11 VAL A 6 -1.846 -5.997 -6.268 1.00 32.10 H new ATOM 0 HG12 VAL A 6 -1.349 -4.387 -6.841 1.00 32.10 H new ATOM 0 HG13 VAL A 6 -2.334 -5.438 -7.885 1.00 32.10 H new ATOM 0 HG21 VAL A 6 -0.807 -8.032 -7.207 1.00 74.44 H new ATOM 0 HG22 VAL A 6 -1.251 -7.557 -8.864 1.00 74.44 H new ATOM 0 HG23 VAL A 6 0.448 -7.903 -8.462 1.00 74.44 H new ATOM 94 N TYR A 7 -1.654 -3.940 -9.899 1.00 45.14 N ATOM 95 CA TYR A 7 -2.794 -3.691 -10.773 1.00 12.32 C ATOM 96 C TYR A 7 -2.355 -2.996 -12.058 1.00 43.00 C ATOM 97 O TYR A 7 -3.028 -3.081 -13.086 1.00 34.33 O ATOM 98 CB TYR A 7 -3.839 -2.838 -10.051 1.00 33.41 C ATOM 99 CG TYR A 7 -4.955 -2.357 -10.951 1.00 62.21 C ATOM 100 CD1 TYR A 7 -5.922 -3.236 -11.423 1.00 10.04 C ATOM 101 CD2 TYR A 7 -5.042 -1.023 -11.329 1.00 41.13 C ATOM 102 CE1 TYR A 7 -6.942 -2.801 -12.246 1.00 13.42 C ATOM 103 CE2 TYR A 7 -6.060 -0.578 -12.151 1.00 24.30 C ATOM 104 CZ TYR A 7 -7.007 -1.471 -12.607 1.00 30.00 C ATOM 105 OH TYR A 7 -8.023 -1.033 -13.426 1.00 23.13 O ATOM 0 H TYR A 7 -1.422 -3.166 -9.277 1.00 45.14 H new ATOM 0 HA TYR A 7 -3.236 -4.653 -11.034 1.00 12.32 H new ATOM 0 HB2 TYR A 7 -4.267 -3.418 -9.234 1.00 33.41 H new ATOM 0 HB3 TYR A 7 -3.346 -1.974 -9.605 1.00 33.41 H new ATOM 0 HD1 TYR A 7 -5.875 -4.278 -11.141 1.00 10.04 H new ATOM 0 HD2 TYR A 7 -4.301 -0.322 -10.974 1.00 41.13 H new ATOM 0 HE1 TYR A 7 -7.685 -3.498 -12.605 1.00 13.42 H new ATOM 0 HE2 TYR A 7 -6.114 0.463 -12.435 1.00 24.30 H new ATOM 0 HH TYR A 7 -7.925 -0.071 -13.583 1.00 23.13 H new ATOM 115 N LEU A 8 -1.220 -2.309 -11.993 1.00 2.33 N ATOM 116 CA LEU A 8 -0.688 -1.599 -13.151 1.00 4.33 C ATOM 117 C LEU A 8 0.321 -2.461 -13.902 1.00 24.41 C ATOM 118 O LEU A 8 0.774 -2.101 -14.988 1.00 32.43 O ATOM 119 CB LEU A 8 -0.030 -0.289 -12.713 1.00 22.04 C ATOM 120 CG LEU A 8 0.128 0.778 -13.796 1.00 51.22 C ATOM 121 CD1 LEU A 8 -1.173 1.542 -13.987 1.00 34.04 C ATOM 122 CD2 LEU A 8 1.261 1.731 -13.445 1.00 43.14 C ATOM 0 H LEU A 8 -0.650 -2.228 -11.151 1.00 2.33 H new ATOM 0 HA LEU A 8 -1.518 -1.376 -13.822 1.00 4.33 H new ATOM 0 HB2 LEU A 8 -0.617 0.134 -11.897 1.00 22.04 H new ATOM 0 HB3 LEU A 8 0.957 -0.518 -12.310 1.00 22.04 H new ATOM 0 HG LEU A 8 0.375 0.281 -14.734 1.00 51.22 H new ATOM 0 HD11 LEU A 8 -1.041 2.297 -14.762 1.00 34.04 H new ATOM 0 HD12 LEU A 8 -1.961 0.850 -14.285 1.00 34.04 H new ATOM 0 HD13 LEU A 8 -1.451 2.027 -13.051 1.00 34.04 H new ATOM 0 HD21 LEU A 8 1.359 2.484 -14.227 1.00 43.14 H new ATOM 0 HD22 LEU A 8 1.044 2.220 -12.496 1.00 43.14 H new ATOM 0 HD23 LEU A 8 2.193 1.172 -13.360 1.00 43.14 H new ATOM 134 N ASN A 9 0.668 -3.603 -13.316 1.00 71.14 N ATOM 135 CA ASN A 9 1.622 -4.519 -13.931 1.00 43.43 C ATOM 136 C ASN A 9 0.903 -5.581 -14.757 1.00 32.15 C ATOM 137 O ASN A 9 1.199 -5.772 -15.936 1.00 42.41 O ATOM 138 CB ASN A 9 2.484 -5.187 -12.858 1.00 73.10 C ATOM 139 CG ASN A 9 3.170 -6.440 -13.366 1.00 24.45 C ATOM 140 OD1 ASN A 9 2.660 -7.549 -13.205 1.00 62.34 O ATOM 141 ND2 ASN A 9 4.334 -6.269 -13.981 1.00 43.14 N ATOM 0 H ASN A 9 0.303 -3.916 -12.416 1.00 71.14 H new ATOM 0 HA ASN A 9 2.265 -3.942 -14.596 1.00 43.43 H new ATOM 0 HB2 ASN A 9 3.237 -4.480 -12.508 1.00 73.10 H new ATOM 0 HB3 ASN A 9 1.861 -5.439 -12.000 1.00 73.10 H new ATOM 0 HD21 ASN A 9 4.843 -7.076 -14.342 1.00 43.14 H new ATOM 0 HD22 ASN A 9 4.719 -5.331 -14.092 1.00 43.14 H new ATOM 148 N ARG A 10 -0.044 -6.270 -14.128 1.00 13.31 N ATOM 149 CA ARG A 10 -0.806 -7.313 -14.803 1.00 60.34 C ATOM 150 C ARG A 10 -1.773 -6.710 -15.818 1.00 61.31 C ATOM 151 O ARG A 10 -2.281 -7.407 -16.696 1.00 74.22 O ATOM 152 CB ARG A 10 -1.578 -8.152 -13.783 1.00 60.23 C ATOM 153 CG ARG A 10 -1.302 -9.643 -13.887 1.00 72.35 C ATOM 154 CD ARG A 10 0.014 -10.014 -13.222 1.00 60.24 C ATOM 155 NE ARG A 10 1.093 -10.173 -14.194 1.00 74.22 N ATOM 156 CZ ARG A 10 1.225 -11.238 -14.978 1.00 13.33 C ATOM 157 NH1 ARG A 10 0.350 -12.232 -14.904 1.00 43.44 N ATOM 158 NH2 ARG A 10 2.233 -11.309 -15.837 1.00 61.23 N ATOM 0 H ARG A 10 -0.302 -6.124 -13.152 1.00 13.31 H new ATOM 0 HA ARG A 10 -0.103 -7.955 -15.334 1.00 60.34 H new ATOM 0 HB2 ARG A 10 -1.323 -7.813 -12.779 1.00 60.23 H new ATOM 0 HB3 ARG A 10 -2.646 -7.979 -13.916 1.00 60.23 H new ATOM 0 HG2 ARG A 10 -2.116 -10.198 -13.420 1.00 72.35 H new ATOM 0 HG3 ARG A 10 -1.276 -9.937 -14.936 1.00 72.35 H new ATOM 0 HD2 ARG A 10 0.286 -9.243 -12.501 1.00 60.24 H new ATOM 0 HD3 ARG A 10 -0.111 -10.942 -12.664 1.00 60.24 H new ATOM 0 HE ARG A 10 1.783 -9.426 -14.275 1.00 74.22 H new ATOM 0 HH11 ARG A 10 -0.426 -12.180 -14.244 1.00 43.44 H new ATOM 0 HH12 ARG A 10 0.453 -13.048 -15.507 1.00 43.44 H new ATOM 0 HH21 ARG A 10 2.907 -10.546 -15.896 1.00 61.23 H new ATOM 0 HH22 ARG A 10 2.334 -12.127 -16.438 1.00 61.23 H new ATOM 172 N SER A 11 -2.022 -5.411 -15.690 1.00 54.04 N ATOM 173 CA SER A 11 -2.932 -4.715 -16.593 1.00 44.22 C ATOM 174 C SER A 11 -2.241 -4.388 -17.914 1.00 11.22 C ATOM 175 O SER A 11 -2.892 -4.255 -18.950 1.00 44.34 O ATOM 176 CB SER A 11 -3.446 -3.430 -15.942 1.00 13.22 C ATOM 177 OG SER A 11 -2.373 -2.590 -15.552 1.00 72.24 O ATOM 0 H SER A 11 -1.607 -4.819 -14.970 1.00 54.04 H new ATOM 0 HA SER A 11 -3.776 -5.373 -16.797 1.00 44.22 H new ATOM 0 HB2 SER A 11 -4.092 -2.899 -16.640 1.00 13.22 H new ATOM 0 HB3 SER A 11 -4.053 -3.678 -15.071 1.00 13.22 H new ATOM 0 HG SER A 11 -2.155 -2.754 -14.611 1.00 72.24 H new ATOM 183 N TRP A 12 -0.920 -4.260 -17.867 1.00 51.32 N ATOM 184 CA TRP A 12 -0.140 -3.948 -19.060 1.00 31.04 C ATOM 185 C TRP A 12 -0.366 -4.993 -20.146 1.00 61.24 C ATOM 186 O TRP A 12 -0.466 -4.662 -21.329 1.00 32.34 O ATOM 187 CB TRP A 12 1.348 -3.867 -18.714 1.00 13.10 C ATOM 188 CG TRP A 12 2.064 -2.761 -19.428 1.00 11.43 C ATOM 189 CD1 TRP A 12 2.338 -2.690 -20.764 1.00 11.32 C ATOM 190 CD2 TRP A 12 2.599 -1.568 -18.843 1.00 34.34 C ATOM 191 NE1 TRP A 12 3.011 -1.525 -21.044 1.00 52.05 N ATOM 192 CE2 TRP A 12 3.182 -0.819 -19.883 1.00 63.21 C ATOM 193 CE3 TRP A 12 2.639 -1.060 -17.542 1.00 4.52 C ATOM 194 CZ2 TRP A 12 3.799 0.409 -19.660 1.00 61.12 C ATOM 195 CZ3 TRP A 12 3.252 0.159 -17.322 1.00 42.42 C ATOM 196 CH2 TRP A 12 3.825 0.883 -18.377 1.00 14.02 C ATOM 0 H TRP A 12 -0.367 -4.367 -17.017 1.00 51.32 H new ATOM 0 HA TRP A 12 -0.471 -2.981 -19.438 1.00 31.04 H new ATOM 0 HB2 TRP A 12 1.457 -3.726 -17.639 1.00 13.10 H new ATOM 0 HB3 TRP A 12 1.823 -4.816 -18.960 1.00 13.10 H new ATOM 0 HD1 TRP A 12 2.066 -3.439 -21.493 1.00 11.32 H new ATOM 0 HE1 TRP A 12 3.331 -1.233 -21.967 1.00 52.05 H new ATOM 0 HE3 TRP A 12 2.199 -1.610 -16.723 1.00 4.52 H new ATOM 0 HZ2 TRP A 12 4.242 0.968 -20.471 1.00 61.12 H new ATOM 0 HZ3 TRP A 12 3.290 0.561 -16.320 1.00 42.42 H new ATOM 0 HH2 TRP A 12 4.296 1.833 -18.173 1.00 14.02 H new ATOM 207 N LEU A 13 -0.445 -6.255 -19.740 1.00 34.42 N ATOM 208 CA LEU A 13 -0.660 -7.350 -20.680 1.00 51.01 C ATOM 209 C LEU A 13 -2.022 -8.000 -20.458 1.00 11.43 C ATOM 210 O LEU A 13 -2.443 -8.862 -21.227 1.00 63.51 O ATOM 211 CB LEU A 13 0.446 -8.396 -20.536 1.00 64.42 C ATOM 212 CG LEU A 13 0.728 -9.249 -21.774 1.00 24.55 C ATOM 213 CD1 LEU A 13 1.431 -8.425 -22.841 1.00 75.35 C ATOM 214 CD2 LEU A 13 1.562 -10.467 -21.403 1.00 23.31 C ATOM 0 H LEU A 13 -0.363 -6.546 -18.766 1.00 34.42 H new ATOM 0 HA LEU A 13 -0.635 -6.939 -21.689 1.00 51.01 H new ATOM 0 HB2 LEU A 13 1.367 -7.886 -20.254 1.00 64.42 H new ATOM 0 HB3 LEU A 13 0.185 -9.061 -19.713 1.00 64.42 H new ATOM 0 HG LEU A 13 -0.224 -9.594 -22.179 1.00 24.55 H new ATOM 0 HD11 LEU A 13 1.623 -9.048 -23.714 1.00 75.35 H new ATOM 0 HD12 LEU A 13 0.798 -7.585 -23.127 1.00 75.35 H new ATOM 0 HD13 LEU A 13 2.376 -8.050 -22.447 1.00 75.35 H new ATOM 0 HD21 LEU A 13 1.753 -11.063 -22.296 1.00 23.31 H new ATOM 0 HD22 LEU A 13 2.510 -10.142 -20.974 1.00 23.31 H new ATOM 0 HD23 LEU A 13 1.021 -11.070 -20.674 1.00 23.31 H new ATOM 226 N GLY A 14 -2.708 -7.577 -19.400 1.00 53.11 N ATOM 227 CA GLY A 14 -4.017 -8.127 -19.097 1.00 4.34 C ATOM 228 C GLY A 14 -5.128 -7.432 -19.858 1.00 12.23 C ATOM 229 O GLY A 14 -6.212 -7.989 -20.035 1.00 32.41 O ATOM 0 H GLY A 14 -2.381 -6.864 -18.748 1.00 53.11 H new ATOM 0 HA2 GLY A 14 -4.026 -9.190 -19.338 1.00 4.34 H new ATOM 0 HA3 GLY A 14 -4.205 -8.041 -18.027 1.00 4.34 H new ATOM 233 N LEU A 15 -4.861 -6.211 -20.308 1.00 13.12 N ATOM 234 CA LEU A 15 -5.848 -5.437 -21.053 1.00 74.41 C ATOM 235 C LEU A 15 -5.192 -4.681 -22.204 1.00 21.23 C ATOM 236 O LEU A 15 -5.631 -3.592 -22.574 1.00 64.22 O ATOM 237 CB LEU A 15 -6.563 -4.455 -20.124 1.00 2.43 C ATOM 238 CG LEU A 15 -8.073 -4.647 -19.977 1.00 4.44 C ATOM 239 CD1 LEU A 15 -8.739 -4.703 -21.342 1.00 52.54 C ATOM 240 CD2 LEU A 15 -8.375 -5.908 -19.181 1.00 61.44 C ATOM 0 H LEU A 15 -3.969 -5.735 -20.170 1.00 13.12 H new ATOM 0 HA LEU A 15 -6.578 -6.131 -21.469 1.00 74.41 H new ATOM 0 HB2 LEU A 15 -6.110 -4.526 -19.135 1.00 2.43 H new ATOM 0 HB3 LEU A 15 -6.379 -3.444 -20.487 1.00 2.43 H new ATOM 0 HG LEU A 15 -8.478 -3.793 -19.434 1.00 4.44 H new ATOM 0 HD11 LEU A 15 -9.813 -4.840 -21.217 1.00 52.54 H new ATOM 0 HD12 LEU A 15 -8.552 -3.772 -21.877 1.00 52.54 H new ATOM 0 HD13 LEU A 15 -8.331 -5.537 -21.912 1.00 52.54 H new ATOM 0 HD21 LEU A 15 -9.454 -6.029 -19.086 1.00 61.44 H new ATOM 0 HD22 LEU A 15 -7.957 -6.773 -19.697 1.00 61.44 H new ATOM 0 HD23 LEU A 15 -7.930 -5.827 -18.189 1.00 61.44 H new ATOM 252 N ARG A 16 -4.140 -5.267 -22.766 1.00 60.11 N ATOM 253 CA ARG A 16 -3.424 -4.649 -23.875 1.00 63.15 C ATOM 254 C ARG A 16 -2.985 -3.232 -23.517 1.00 63.33 C ATOM 255 O ARG A 16 -3.005 -2.334 -24.358 1.00 40.55 O ATOM 256 CB ARG A 16 -4.304 -4.621 -25.126 1.00 51.12 C ATOM 257 CG ARG A 16 -4.381 -5.957 -25.847 1.00 14.11 C ATOM 258 CD ARG A 16 -5.313 -5.889 -27.047 1.00 64.32 C ATOM 259 NE ARG A 16 -6.385 -6.877 -26.964 1.00 14.30 N ATOM 260 CZ ARG A 16 -7.432 -6.895 -27.781 1.00 55.12 C ATOM 261 NH1 ARG A 16 -7.547 -5.984 -28.738 1.00 63.42 N ATOM 262 NH2 ARG A 16 -8.368 -7.826 -27.642 1.00 41.34 N ATOM 0 H ARG A 16 -3.765 -6.169 -22.472 1.00 60.11 H new ATOM 0 HA ARG A 16 -2.535 -5.246 -24.078 1.00 63.15 H new ATOM 0 HB2 ARG A 16 -5.310 -4.311 -24.845 1.00 51.12 H new ATOM 0 HB3 ARG A 16 -3.919 -3.868 -25.814 1.00 51.12 H new ATOM 0 HG2 ARG A 16 -3.384 -6.253 -26.175 1.00 14.11 H new ATOM 0 HG3 ARG A 16 -4.730 -6.725 -25.157 1.00 14.11 H new ATOM 0 HD2 ARG A 16 -5.745 -4.890 -27.114 1.00 64.32 H new ATOM 0 HD3 ARG A 16 -4.741 -6.051 -27.960 1.00 64.32 H new ATOM 0 HE ARG A 16 -6.327 -7.592 -26.239 1.00 14.30 H new ATOM 0 HH11 ARG A 16 -6.830 -5.267 -28.848 1.00 63.42 H new ATOM 0 HH12 ARG A 16 -8.352 -6.001 -29.364 1.00 63.42 H new ATOM 0 HH21 ARG A 16 -8.284 -8.528 -26.907 1.00 41.34 H new ATOM 0 HH22 ARG A 16 -9.172 -7.839 -28.270 1.00 41.34 H new ATOM 276 N PHE A 17 -2.589 -3.040 -22.263 1.00 63.34 N ATOM 277 CA PHE A 17 -2.146 -1.733 -21.793 1.00 53.21 C ATOM 278 C PHE A 17 -3.295 -0.729 -21.816 1.00 73.03 C ATOM 279 O PHE A 17 -3.104 0.444 -22.141 1.00 21.24 O ATOM 280 CB PHE A 17 -0.990 -1.222 -22.655 1.00 51.31 C ATOM 281 CG PHE A 17 -0.287 -0.030 -22.070 1.00 74.01 C ATOM 282 CD1 PHE A 17 0.020 0.016 -20.720 1.00 20.31 C ATOM 283 CD2 PHE A 17 0.065 1.045 -22.870 1.00 61.35 C ATOM 284 CE1 PHE A 17 0.667 1.111 -20.178 1.00 71.44 C ATOM 285 CE2 PHE A 17 0.712 2.142 -22.335 1.00 4.03 C ATOM 286 CZ PHE A 17 1.013 2.176 -20.987 1.00 34.41 C ATOM 0 H PHE A 17 -2.566 -3.773 -21.554 1.00 63.34 H new ATOM 0 HA PHE A 17 -1.802 -1.842 -20.764 1.00 53.21 H new ATOM 0 HB2 PHE A 17 -0.268 -2.027 -22.795 1.00 51.31 H new ATOM 0 HB3 PHE A 17 -1.371 -0.961 -23.642 1.00 51.31 H new ATOM 0 HD1 PHE A 17 -0.249 -0.814 -20.083 1.00 20.31 H new ATOM 0 HD2 PHE A 17 -0.169 1.025 -23.924 1.00 61.35 H new ATOM 0 HE1 PHE A 17 0.902 1.134 -19.124 1.00 71.44 H new ATOM 0 HE2 PHE A 17 0.982 2.973 -22.970 1.00 4.03 H new ATOM 0 HZ PHE A 17 1.518 3.033 -20.567 1.00 34.41 H new ATOM 296 N LEU A 18 -4.489 -1.198 -21.471 1.00 12.21 N ATOM 297 CA LEU A 18 -5.671 -0.342 -21.452 1.00 61.51 C ATOM 298 C LEU A 18 -6.144 -0.099 -20.023 1.00 11.04 C ATOM 299 O LEU A 18 -6.577 1.002 -19.681 1.00 30.44 O ATOM 300 CB LEU A 18 -6.796 -0.975 -22.273 1.00 62.11 C ATOM 301 CG LEU A 18 -7.844 -0.011 -22.830 1.00 61.24 C ATOM 302 CD1 LEU A 18 -8.620 0.645 -21.699 1.00 54.15 C ATOM 303 CD2 LEU A 18 -7.186 1.042 -23.709 1.00 43.25 C ATOM 0 H LEU A 18 -4.665 -2.166 -21.201 1.00 12.21 H new ATOM 0 HA LEU A 18 -5.402 0.617 -21.894 1.00 61.51 H new ATOM 0 HB2 LEU A 18 -6.350 -1.516 -23.107 1.00 62.11 H new ATOM 0 HB3 LEU A 18 -7.303 -1.711 -21.650 1.00 62.11 H new ATOM 0 HG LEU A 18 -8.545 -0.580 -23.442 1.00 61.24 H new ATOM 0 HD11 LEU A 18 -9.361 1.328 -22.114 1.00 54.15 H new ATOM 0 HD12 LEU A 18 -9.123 -0.122 -21.110 1.00 54.15 H new ATOM 0 HD13 LEU A 18 -7.933 1.200 -21.061 1.00 54.15 H new ATOM 0 HD21 LEU A 18 -7.947 1.719 -24.097 1.00 43.25 H new ATOM 0 HD22 LEU A 18 -6.463 1.607 -23.121 1.00 43.25 H new ATOM 0 HD23 LEU A 18 -6.676 0.555 -24.540 1.00 43.25 H new ATOM 315 N ARG A 19 -6.057 -1.133 -19.192 1.00 4.53 N ATOM 316 CA ARG A 19 -6.475 -1.031 -17.799 1.00 0.52 C ATOM 317 C ARG A 19 -5.508 -0.159 -17.003 1.00 42.22 C ATOM 318 O ARG A 19 -5.874 0.416 -15.979 1.00 31.04 O ATOM 319 CB ARG A 19 -6.563 -2.421 -17.167 1.00 64.13 C ATOM 320 CG ARG A 19 -7.984 -2.946 -17.044 1.00 2.51 C ATOM 321 CD ARG A 19 -8.475 -2.891 -15.606 1.00 0.32 C ATOM 322 NE ARG A 19 -9.370 -4.001 -15.290 1.00 50.33 N ATOM 323 CZ ARG A 19 -8.947 -5.222 -14.985 1.00 23.22 C ATOM 324 NH1 ARG A 19 -7.648 -5.489 -14.953 1.00 53.23 N ATOM 325 NH2 ARG A 19 -9.823 -6.180 -14.710 1.00 1.15 N ATOM 0 H ARG A 19 -5.701 -2.051 -19.459 1.00 4.53 H new ATOM 0 HA ARG A 19 -7.460 -0.566 -17.775 1.00 0.52 H new ATOM 0 HB2 ARG A 19 -5.977 -3.120 -17.764 1.00 64.13 H new ATOM 0 HB3 ARG A 19 -6.109 -2.390 -16.176 1.00 64.13 H new ATOM 0 HG2 ARG A 19 -8.647 -2.358 -17.679 1.00 2.51 H new ATOM 0 HG3 ARG A 19 -8.026 -3.974 -17.405 1.00 2.51 H new ATOM 0 HD2 ARG A 19 -7.620 -2.911 -14.930 1.00 0.32 H new ATOM 0 HD3 ARG A 19 -8.994 -1.948 -15.436 1.00 0.32 H new ATOM 0 HE ARG A 19 -10.375 -3.829 -15.304 1.00 50.33 H new ATOM 0 HH11 ARG A 19 -6.971 -4.755 -15.163 1.00 53.23 H new ATOM 0 HH12 ARG A 19 -7.326 -6.428 -14.718 1.00 53.23 H new ATOM 0 HH21 ARG A 19 -10.823 -5.979 -14.733 1.00 1.15 H new ATOM 0 HH22 ARG A 19 -9.497 -7.118 -14.476 1.00 1.15 H new ATOM 339 N ALA A 20 -4.272 -0.066 -17.482 1.00 64.32 N ATOM 340 CA ALA A 20 -3.253 0.736 -16.817 1.00 24.11 C ATOM 341 C ALA A 20 -3.122 2.108 -17.468 1.00 55.55 C ATOM 342 O ALA A 20 -2.952 3.118 -16.784 1.00 43.31 O ATOM 343 CB ALA A 20 -1.915 0.011 -16.836 1.00 42.41 C ATOM 0 H ALA A 20 -3.952 -0.536 -18.329 1.00 64.32 H new ATOM 0 HA ALA A 20 -3.560 0.882 -15.782 1.00 24.11 H new ATOM 0 HB1 ALA A 20 -1.163 0.622 -16.336 1.00 42.41 H new ATOM 0 HB2 ALA A 20 -2.011 -0.943 -16.318 1.00 42.41 H new ATOM 0 HB3 ALA A 20 -1.611 -0.165 -17.868 1.00 42.41 H new ATOM 349 N LEU A 21 -3.203 2.139 -18.794 1.00 74.10 N ATOM 350 CA LEU A 21 -3.094 3.388 -19.539 1.00 1.52 C ATOM 351 C LEU A 21 -4.182 4.370 -19.118 1.00 15.52 C ATOM 352 O LEU A 21 -4.067 5.575 -19.345 1.00 32.05 O ATOM 353 CB LEU A 21 -3.188 3.119 -21.042 1.00 5.23 C ATOM 354 CG LEU A 21 -3.114 4.348 -21.949 1.00 74.44 C ATOM 355 CD1 LEU A 21 -1.941 4.232 -22.910 1.00 52.22 C ATOM 356 CD2 LEU A 21 -4.418 4.523 -22.715 1.00 2.30 C ATOM 0 H LEU A 21 -3.344 1.313 -19.375 1.00 74.10 H new ATOM 0 HA LEU A 21 -2.124 3.831 -19.316 1.00 1.52 H new ATOM 0 HB2 LEU A 21 -2.384 2.438 -21.320 1.00 5.23 H new ATOM 0 HB3 LEU A 21 -4.127 2.602 -21.240 1.00 5.23 H new ATOM 0 HG LEU A 21 -2.960 5.229 -21.325 1.00 74.44 H new ATOM 0 HD11 LEU A 21 -1.904 5.115 -23.547 1.00 52.22 H new ATOM 0 HD12 LEU A 21 -1.013 4.154 -22.344 1.00 52.22 H new ATOM 0 HD13 LEU A 21 -2.064 3.343 -23.529 1.00 52.22 H new ATOM 0 HD21 LEU A 21 -4.348 5.402 -23.356 1.00 2.30 H new ATOM 0 HD22 LEU A 21 -4.601 3.641 -23.328 1.00 2.30 H new ATOM 0 HD23 LEU A 21 -5.239 4.652 -22.010 1.00 2.30 H new ATOM 368 N ARG A 22 -5.238 3.848 -18.502 1.00 22.31 N ATOM 369 CA ARG A 22 -6.347 4.678 -18.048 1.00 44.40 C ATOM 370 C ARG A 22 -6.147 5.105 -16.597 1.00 15.33 C ATOM 371 O ARG A 22 -6.868 5.965 -16.087 1.00 23.54 O ATOM 372 CB ARG A 22 -7.669 3.924 -18.192 1.00 34.41 C ATOM 373 CG ARG A 22 -8.722 4.684 -18.982 1.00 63.03 C ATOM 374 CD ARG A 22 -8.634 4.375 -20.469 1.00 24.44 C ATOM 375 NE ARG A 22 -7.666 5.231 -21.150 1.00 32.05 N ATOM 376 CZ ARG A 22 -7.856 6.528 -21.364 1.00 0.12 C ATOM 377 NH1 ARG A 22 -8.971 7.115 -20.952 1.00 52.32 N ATOM 378 NH2 ARG A 22 -6.929 7.241 -21.991 1.00 22.22 N ATOM 0 H ARG A 22 -5.349 2.853 -18.306 1.00 22.31 H new ATOM 0 HA ARG A 22 -6.378 5.572 -18.671 1.00 44.40 H new ATOM 0 HB2 ARG A 22 -7.481 2.968 -18.680 1.00 34.41 H new ATOM 0 HB3 ARG A 22 -8.061 3.703 -17.199 1.00 34.41 H new ATOM 0 HG2 ARG A 22 -9.714 4.423 -18.613 1.00 63.03 H new ATOM 0 HG3 ARG A 22 -8.595 5.755 -18.824 1.00 63.03 H new ATOM 0 HD2 ARG A 22 -8.354 3.331 -20.606 1.00 24.44 H new ATOM 0 HD3 ARG A 22 -9.616 4.504 -20.925 1.00 24.44 H new ATOM 0 HE ARG A 22 -6.797 4.810 -21.479 1.00 32.05 H new ATOM 0 HH11 ARG A 22 -9.686 6.570 -20.469 1.00 52.32 H new ATOM 0 HH12 ARG A 22 -9.114 8.111 -21.118 1.00 52.32 H new ATOM 0 HH21 ARG A 22 -6.070 6.793 -22.309 1.00 22.22 H new ATOM 0 HH22 ARG A 22 -7.076 8.237 -22.155 1.00 22.22 H new ATOM 392 N LEU A 23 -5.167 4.500 -15.937 1.00 24.43 N ATOM 393 CA LEU A 23 -4.872 4.816 -14.543 1.00 54.34 C ATOM 394 C LEU A 23 -3.620 5.681 -14.434 1.00 74.21 C ATOM 395 O LEU A 23 -3.439 6.407 -13.456 1.00 53.03 O ATOM 396 CB LEU A 23 -4.690 3.530 -13.735 1.00 53.50 C ATOM 397 CG LEU A 23 -4.453 3.709 -12.235 1.00 34.41 C ATOM 398 CD1 LEU A 23 -2.987 3.998 -11.957 1.00 4.31 C ATOM 399 CD2 LEU A 23 -5.333 4.822 -11.685 1.00 5.13 C ATOM 0 H LEU A 23 -4.562 3.787 -16.344 1.00 24.43 H new ATOM 0 HA LEU A 23 -5.714 5.376 -14.137 1.00 54.34 H new ATOM 0 HB2 LEU A 23 -5.576 2.910 -13.871 1.00 53.50 H new ATOM 0 HB3 LEU A 23 -3.848 2.978 -14.153 1.00 53.50 H new ATOM 0 HG LEU A 23 -4.720 2.780 -11.731 1.00 34.41 H new ATOM 0 HD11 LEU A 23 -2.838 4.122 -10.884 1.00 4.31 H new ATOM 0 HD12 LEU A 23 -2.378 3.167 -12.314 1.00 4.31 H new ATOM 0 HD13 LEU A 23 -2.692 4.912 -12.473 1.00 4.31 H new ATOM 0 HD21 LEU A 23 -5.151 4.935 -10.616 1.00 5.13 H new ATOM 0 HD22 LEU A 23 -5.098 5.757 -12.194 1.00 5.13 H new ATOM 0 HD23 LEU A 23 -6.381 4.572 -11.850 1.00 5.13 H new ATOM 411 N ILE A 24 -2.761 5.599 -15.444 1.00 71.31 N ATOM 412 CA ILE A 24 -1.528 6.376 -15.463 1.00 12.14 C ATOM 413 C ILE A 24 -1.719 7.692 -16.209 1.00 71.12 C ATOM 414 O ILE A 24 -0.920 8.617 -16.069 1.00 50.31 O ATOM 415 CB ILE A 24 -0.377 5.590 -16.117 1.00 22.01 C ATOM 416 CG1 ILE A 24 -0.222 4.221 -15.451 1.00 41.02 C ATOM 417 CG2 ILE A 24 0.921 6.379 -16.027 1.00 61.41 C ATOM 418 CD1 ILE A 24 0.737 3.302 -16.176 1.00 34.15 C ATOM 0 H ILE A 24 -2.896 5.002 -16.260 1.00 71.31 H new ATOM 0 HA ILE A 24 -1.270 6.584 -14.425 1.00 12.14 H new ATOM 0 HB ILE A 24 -0.614 5.436 -17.170 1.00 22.01 H new ATOM 0 HG12 ILE A 24 0.125 4.361 -14.427 1.00 41.02 H new ATOM 0 HG13 ILE A 24 -1.199 3.741 -15.393 1.00 41.02 H new ATOM 0 HG21 ILE A 24 1.725 5.810 -16.494 1.00 61.41 H new ATOM 0 HG22 ILE A 24 0.804 7.332 -16.543 1.00 61.41 H new ATOM 0 HG23 ILE A 24 1.165 6.560 -14.980 1.00 61.41 H new ATOM 0 HD11 ILE A 24 0.798 2.350 -15.648 1.00 34.15 H new ATOM 0 HD12 ILE A 24 0.380 3.132 -17.192 1.00 34.15 H new ATOM 0 HD13 ILE A 24 1.725 3.761 -16.211 1.00 34.15 H new ATOM 430 N GLN A 25 -2.784 7.768 -17.001 1.00 30.41 N ATOM 431 CA GLN A 25 -3.080 8.971 -17.769 1.00 14.22 C ATOM 432 C GLN A 25 -4.235 9.746 -17.142 1.00 42.31 C ATOM 433 O GLN A 25 -4.462 10.912 -17.467 1.00 31.13 O ATOM 434 CB GLN A 25 -3.420 8.608 -19.215 1.00 51.13 C ATOM 435 CG GLN A 25 -2.972 9.651 -20.226 1.00 3.41 C ATOM 436 CD GLN A 25 -3.461 9.353 -21.629 1.00 61.43 C ATOM 437 OE1 GLN A 25 -3.599 8.192 -22.017 1.00 43.12 O ATOM 438 NE2 GLN A 25 -3.727 10.401 -22.400 1.00 23.03 N ATOM 0 H GLN A 25 -3.456 7.011 -17.127 1.00 30.41 H new ATOM 0 HA GLN A 25 -2.193 9.605 -17.760 1.00 14.22 H new ATOM 0 HB2 GLN A 25 -2.955 7.653 -19.460 1.00 51.13 H new ATOM 0 HB3 GLN A 25 -4.498 8.469 -19.302 1.00 51.13 H new ATOM 0 HG2 GLN A 25 -3.338 10.630 -19.918 1.00 3.41 H new ATOM 0 HG3 GLN A 25 -1.883 9.704 -20.229 1.00 3.41 H new ATOM 0 HE21 GLN A 25 -3.599 11.346 -22.038 1.00 23.03 H new ATOM 0 HE22 GLN A 25 -4.060 10.261 -23.354 1.00 23.03 H new ATOM 447 N PHE A 26 -4.961 9.091 -16.243 1.00 14.33 N ATOM 448 CA PHE A 26 -6.094 9.719 -15.571 1.00 62.52 C ATOM 449 C PHE A 26 -5.620 10.632 -14.444 1.00 70.42 C ATOM 450 O PHE A 26 -6.270 11.626 -14.122 1.00 30.03 O ATOM 451 CB PHE A 26 -7.039 8.652 -15.015 1.00 70.41 C ATOM 452 CG PHE A 26 -8.106 9.206 -14.115 1.00 50.32 C ATOM 453 CD1 PHE A 26 -9.053 10.091 -14.605 1.00 73.34 C ATOM 454 CD2 PHE A 26 -8.162 8.843 -12.779 1.00 71.24 C ATOM 455 CE1 PHE A 26 -10.036 10.603 -13.779 1.00 44.12 C ATOM 456 CE2 PHE A 26 -9.142 9.352 -11.948 1.00 74.34 C ATOM 457 CZ PHE A 26 -10.081 10.232 -12.449 1.00 50.34 C ATOM 0 H PHE A 26 -4.786 8.126 -15.962 1.00 14.33 H new ATOM 0 HA PHE A 26 -6.630 10.323 -16.303 1.00 62.52 H new ATOM 0 HB2 PHE A 26 -7.512 8.128 -15.846 1.00 70.41 H new ATOM 0 HB3 PHE A 26 -6.457 7.914 -14.463 1.00 70.41 H new ATOM 0 HD1 PHE A 26 -9.023 10.384 -15.644 1.00 73.34 H new ATOM 0 HD2 PHE A 26 -7.431 8.154 -12.382 1.00 71.24 H new ATOM 0 HE1 PHE A 26 -10.768 11.292 -14.173 1.00 44.12 H new ATOM 0 HE2 PHE A 26 -9.173 9.062 -10.908 1.00 74.34 H new ATOM 0 HZ PHE A 26 -10.849 10.629 -11.802 1.00 50.34 H new ATOM 467 N SER A 27 -4.483 10.286 -13.849 1.00 31.23 N ATOM 468 CA SER A 27 -3.924 11.071 -12.755 1.00 24.13 C ATOM 469 C SER A 27 -3.103 12.240 -13.290 1.00 1.43 C ATOM 470 O SER A 27 -3.007 13.288 -12.652 1.00 14.15 O ATOM 471 CB SER A 27 -3.052 10.188 -11.860 1.00 4.45 C ATOM 472 OG SER A 27 -2.907 10.756 -10.569 1.00 43.23 O ATOM 0 H SER A 27 -3.931 9.468 -14.106 1.00 31.23 H new ATOM 0 HA SER A 27 -4.750 11.469 -12.166 1.00 24.13 H new ATOM 0 HB2 SER A 27 -3.498 9.197 -11.777 1.00 4.45 H new ATOM 0 HB3 SER A 27 -2.071 10.059 -12.316 1.00 4.45 H new ATOM 0 HG SER A 27 -2.347 10.172 -10.016 1.00 43.23 H new ATOM 478 N GLU A 28 -2.512 12.052 -14.466 1.00 33.13 N ATOM 479 CA GLU A 28 -1.699 13.091 -15.086 1.00 61.25 C ATOM 480 C GLU A 28 -1.745 12.981 -16.608 1.00 5.22 C ATOM 481 O GLU A 28 -2.377 13.795 -17.280 1.00 14.04 O ATOM 482 CB GLU A 28 -0.251 12.994 -14.600 1.00 52.45 C ATOM 483 CG GLU A 28 0.084 13.975 -13.489 1.00 22.41 C ATOM 484 CD GLU A 28 1.574 14.225 -13.362 1.00 24.33 C ATOM 485 OE1 GLU A 28 2.250 14.327 -14.407 1.00 74.14 O ATOM 486 OE2 GLU A 28 2.065 14.318 -12.217 1.00 64.14 O ATOM 0 H GLU A 28 -2.581 11.191 -15.008 1.00 33.13 H new ATOM 0 HA GLU A 28 -2.108 14.059 -14.796 1.00 61.25 H new ATOM 0 HB2 GLU A 28 -0.062 11.980 -14.247 1.00 52.45 H new ATOM 0 HB3 GLU A 28 0.419 13.169 -15.442 1.00 52.45 H new ATOM 0 HG2 GLU A 28 -0.424 14.920 -13.678 1.00 22.41 H new ATOM 0 HG3 GLU A 28 -0.298 13.591 -12.543 1.00 22.41 H new TER 493 GLU A 28