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 126:sc= 0.612 USER MOD Single : A 25 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.57) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.425 0.971 -2.033 1.00 42.34 N ATOM 2 CA PRO A 1 2.849 0.669 -2.210 1.00 33.02 C ATOM 3 C PRO A 1 3.086 -0.410 -3.261 1.00 43.31 C ATOM 4 O PRO A 1 3.889 -0.232 -4.177 1.00 44.11 O ATOM 5 CB PRO A 1 3.280 0.173 -0.827 1.00 71.45 C ATOM 6 CG PRO A 1 2.031 -0.353 -0.207 1.00 44.32 C ATOM 7 CD PRO A 1 0.915 0.506 -0.733 1.00 13.32 C ATOM 0 H2 PRO A 1 0.890 0.532 -2.783 1.00 42.34 H new ATOM 0 H3 PRO A 1 1.280 1.977 -2.113 1.00 42.34 H new ATOM 0 HA PRO A 1 3.410 1.535 -2.561 1.00 33.02 H new ATOM 0 HB2 PRO A 1 4.041 -0.604 -0.904 1.00 71.45 H new ATOM 0 HB3 PRO A 1 3.708 0.980 -0.232 1.00 71.45 H new ATOM 0 HG2 PRO A 1 1.875 -1.399 -0.470 1.00 44.32 H new ATOM 0 HG3 PRO A 1 2.084 -0.302 0.881 1.00 44.32 H new ATOM 0 HD2 PRO A 1 -0.010 -0.060 -0.844 1.00 13.32 H new ATOM 0 HD3 PRO A 1 0.700 1.340 -0.064 1.00 13.32 H new ATOM 15 N VAL A 2 2.382 -1.529 -3.124 1.00 4.14 N ATOM 16 CA VAL A 2 2.516 -2.636 -4.063 1.00 33.12 C ATOM 17 C VAL A 2 1.159 -3.046 -4.625 1.00 22.31 C ATOM 18 O VAL A 2 1.071 -3.922 -5.486 1.00 50.21 O ATOM 19 CB VAL A 2 3.175 -3.859 -3.398 1.00 71.44 C ATOM 20 CG1 VAL A 2 3.577 -4.885 -4.447 1.00 41.13 C ATOM 21 CG2 VAL A 2 4.377 -3.432 -2.570 1.00 43.13 C ATOM 0 H VAL A 2 1.713 -1.693 -2.372 1.00 4.14 H new ATOM 0 HA VAL A 2 3.153 -2.287 -4.876 1.00 33.12 H new ATOM 0 HB VAL A 2 2.449 -4.323 -2.730 1.00 71.44 H new ATOM 0 HG11 VAL A 2 4.041 -5.742 -3.959 1.00 41.13 H new ATOM 0 HG12 VAL A 2 2.692 -5.213 -4.993 1.00 41.13 H new ATOM 0 HG13 VAL A 2 4.286 -4.436 -5.142 1.00 41.13 H new ATOM 0 HG21 VAL A 2 4.830 -4.309 -2.107 1.00 43.13 H new ATOM 0 HG22 VAL A 2 5.108 -2.943 -3.214 1.00 43.13 H new ATOM 0 HG23 VAL A 2 4.056 -2.737 -1.794 1.00 43.13 H new ATOM 31 N PHE A 3 0.103 -2.407 -4.132 1.00 62.54 N ATOM 32 CA PHE A 3 -1.251 -2.706 -4.585 1.00 45.01 C ATOM 33 C PHE A 3 -1.522 -2.070 -5.945 1.00 42.42 C ATOM 34 O PHE A 3 -2.327 -2.573 -6.729 1.00 41.41 O ATOM 35 CB PHE A 3 -2.274 -2.208 -3.563 1.00 14.30 C ATOM 36 CG PHE A 3 -3.161 -3.294 -3.024 1.00 42.01 C ATOM 37 CD1 PHE A 3 -4.085 -3.922 -3.843 1.00 53.11 C ATOM 38 CD2 PHE A 3 -3.069 -3.687 -1.699 1.00 31.43 C ATOM 39 CE1 PHE A 3 -4.903 -4.921 -3.349 1.00 64.13 C ATOM 40 CE2 PHE A 3 -3.884 -4.686 -1.199 1.00 64.45 C ATOM 41 CZ PHE A 3 -4.801 -5.305 -2.026 1.00 42.33 C ATOM 0 H PHE A 3 0.159 -1.679 -3.419 1.00 62.54 H new ATOM 0 HA PHE A 3 -1.344 -3.787 -4.685 1.00 45.01 H new ATOM 0 HB2 PHE A 3 -1.747 -1.736 -2.734 1.00 14.30 H new ATOM 0 HB3 PHE A 3 -2.894 -1.440 -4.026 1.00 14.30 H new ATOM 0 HD1 PHE A 3 -4.167 -3.628 -4.879 1.00 53.11 H new ATOM 0 HD2 PHE A 3 -2.352 -3.208 -1.049 1.00 31.43 H new ATOM 0 HE1 PHE A 3 -5.621 -5.401 -3.997 1.00 64.13 H new ATOM 0 HE2 PHE A 3 -3.804 -4.982 -0.163 1.00 64.45 H new ATOM 0 HZ PHE A 3 -5.437 -6.088 -1.639 1.00 42.33 H new ATOM 51 N VAL A 4 -0.844 -0.959 -6.218 1.00 71.11 N ATOM 52 CA VAL A 4 -1.011 -0.253 -7.483 1.00 23.21 C ATOM 53 C VAL A 4 -0.052 -0.787 -8.541 1.00 23.42 C ATOM 54 O VAL A 4 -0.405 -0.898 -9.715 1.00 33.23 O ATOM 55 CB VAL A 4 -0.781 1.261 -7.315 1.00 71.42 C ATOM 56 CG1 VAL A 4 -1.007 1.984 -8.634 1.00 4.31 C ATOM 57 CG2 VAL A 4 -1.688 1.819 -6.229 1.00 41.41 C ATOM 0 H VAL A 4 -0.174 -0.529 -5.580 1.00 71.11 H new ATOM 0 HA VAL A 4 -2.037 -0.424 -7.808 1.00 23.21 H new ATOM 0 HB VAL A 4 0.253 1.424 -7.012 1.00 71.42 H new ATOM 0 HG11 VAL A 4 -0.840 3.052 -8.497 1.00 4.31 H new ATOM 0 HG12 VAL A 4 -0.313 1.602 -9.382 1.00 4.31 H new ATOM 0 HG13 VAL A 4 -2.030 1.817 -8.970 1.00 4.31 H new ATOM 0 HG21 VAL A 4 -1.513 2.890 -6.123 1.00 41.41 H new ATOM 0 HG22 VAL A 4 -2.729 1.647 -6.501 1.00 41.41 H new ATOM 0 HG23 VAL A 4 -1.473 1.321 -5.284 1.00 41.41 H new ATOM 67 N SER A 5 1.164 -1.118 -8.117 1.00 10.11 N ATOM 68 CA SER A 5 2.176 -1.638 -9.029 1.00 3.14 C ATOM 69 C SER A 5 1.769 -3.005 -9.570 1.00 52.21 C ATOM 70 O SER A 5 2.132 -3.377 -10.686 1.00 54.43 O ATOM 71 CB SER A 5 3.528 -1.740 -8.319 1.00 32.10 C ATOM 72 OG SER A 5 4.398 -0.699 -8.727 1.00 62.03 O ATOM 0 H SER A 5 1.472 -1.035 -7.148 1.00 10.11 H new ATOM 0 HA SER A 5 2.264 -0.947 -9.867 1.00 3.14 H new ATOM 0 HB2 SER A 5 3.380 -1.693 -7.240 1.00 32.10 H new ATOM 0 HB3 SER A 5 3.984 -2.706 -8.536 1.00 32.10 H new ATOM 0 HG SER A 5 5.254 -0.785 -8.258 1.00 62.03 H new ATOM 78 N VAL A 6 1.012 -3.750 -8.771 1.00 12.55 N ATOM 79 CA VAL A 6 0.553 -5.075 -9.168 1.00 61.14 C ATOM 80 C VAL A 6 -0.670 -4.985 -10.073 1.00 55.53 C ATOM 81 O VAL A 6 -0.946 -5.895 -10.855 1.00 34.13 O ATOM 82 CB VAL A 6 0.208 -5.941 -7.942 1.00 63.13 C ATOM 83 CG1 VAL A 6 -1.058 -5.434 -7.270 1.00 34.44 C ATOM 84 CG2 VAL A 6 0.060 -7.400 -8.346 1.00 23.32 C ATOM 0 H VAL A 6 0.703 -3.458 -7.844 1.00 12.55 H new ATOM 0 HA VAL A 6 1.372 -5.542 -9.714 1.00 61.14 H new ATOM 0 HB VAL A 6 1.025 -5.868 -7.225 1.00 63.13 H new ATOM 0 HG11 VAL A 6 -1.286 -6.058 -6.406 1.00 34.44 H new ATOM 0 HG12 VAL A 6 -0.910 -4.404 -6.945 1.00 34.44 H new ATOM 0 HG13 VAL A 6 -1.887 -5.476 -7.977 1.00 34.44 H new ATOM 0 HG21 VAL A 6 -0.184 -7.998 -7.468 1.00 23.32 H new ATOM 0 HG22 VAL A 6 -0.738 -7.495 -9.082 1.00 23.32 H new ATOM 0 HG23 VAL A 6 0.996 -7.755 -8.778 1.00 23.32 H new ATOM 94 N TYR A 7 -1.401 -3.880 -9.963 1.00 24.43 N ATOM 95 CA TYR A 7 -2.597 -3.671 -10.770 1.00 22.13 C ATOM 96 C TYR A 7 -2.261 -2.929 -12.060 1.00 24.32 C ATOM 97 O TYR A 7 -2.969 -3.047 -13.061 1.00 31.14 O ATOM 98 CB TYR A 7 -3.643 -2.887 -9.975 1.00 63.13 C ATOM 99 CG TYR A 7 -4.860 -3.704 -9.605 1.00 62.42 C ATOM 100 CD1 TYR A 7 -4.729 -4.995 -9.107 1.00 54.11 C ATOM 101 CD2 TYR A 7 -6.140 -3.185 -9.753 1.00 33.52 C ATOM 102 CE1 TYR A 7 -5.839 -5.745 -8.769 1.00 23.34 C ATOM 103 CE2 TYR A 7 -7.255 -3.928 -9.415 1.00 73.13 C ATOM 104 CZ TYR A 7 -7.099 -5.208 -8.924 1.00 53.42 C ATOM 105 OH TYR A 7 -8.207 -5.951 -8.587 1.00 22.43 O ATOM 0 H TYR A 7 -1.186 -3.116 -9.323 1.00 24.43 H new ATOM 0 HA TYR A 7 -3.005 -4.648 -11.030 1.00 22.13 H new ATOM 0 HB2 TYR A 7 -3.183 -2.504 -9.064 1.00 63.13 H new ATOM 0 HB3 TYR A 7 -3.960 -2.024 -10.560 1.00 63.13 H new ATOM 0 HD1 TYR A 7 -3.743 -5.419 -8.982 1.00 54.11 H new ATOM 0 HD2 TYR A 7 -6.266 -2.184 -10.139 1.00 33.52 H new ATOM 0 HE1 TYR A 7 -5.720 -6.747 -8.385 1.00 23.34 H new ATOM 0 HE2 TYR A 7 -8.243 -3.509 -9.535 1.00 73.13 H new ATOM 0 HH TYR A 7 -9.017 -5.426 -8.756 1.00 22.43 H new ATOM 115 N LEU A 8 -1.174 -2.165 -12.029 1.00 74.21 N ATOM 116 CA LEU A 8 -0.742 -1.403 -13.196 1.00 24.45 C ATOM 117 C LEU A 8 0.272 -2.194 -14.016 1.00 44.24 C ATOM 118 O LEU A 8 0.644 -1.790 -15.117 1.00 72.25 O ATOM 119 CB LEU A 8 -0.134 -0.069 -12.761 1.00 3.23 C ATOM 120 CG LEU A 8 -0.159 1.051 -13.801 1.00 54.24 C ATOM 121 CD1 LEU A 8 -0.480 2.384 -13.143 1.00 41.22 C ATOM 122 CD2 LEU A 8 1.170 1.124 -14.539 1.00 54.51 C ATOM 0 H LEU A 8 -0.576 -2.057 -11.210 1.00 74.21 H new ATOM 0 HA LEU A 8 -1.616 -1.211 -13.819 1.00 24.45 H new ATOM 0 HB2 LEU A 8 -0.663 0.276 -11.872 1.00 3.23 H new ATOM 0 HB3 LEU A 8 0.902 -0.243 -12.468 1.00 3.23 H new ATOM 0 HG LEU A 8 -0.942 0.830 -14.526 1.00 54.24 H new ATOM 0 HD11 LEU A 8 -0.493 3.169 -13.899 1.00 41.22 H new ATOM 0 HD12 LEU A 8 -1.457 2.327 -12.662 1.00 41.22 H new ATOM 0 HD13 LEU A 8 0.280 2.613 -12.396 1.00 41.22 H new ATOM 0 HD21 LEU A 8 1.134 1.927 -15.275 1.00 54.51 H new ATOM 0 HD22 LEU A 8 1.971 1.321 -13.827 1.00 54.51 H new ATOM 0 HD23 LEU A 8 1.358 0.177 -15.044 1.00 54.51 H new ATOM 134 N ASN A 9 0.715 -3.323 -13.473 1.00 34.12 N ATOM 135 CA ASN A 9 1.685 -4.171 -14.156 1.00 34.53 C ATOM 136 C ASN A 9 0.982 -5.228 -15.003 1.00 50.11 C ATOM 137 O ASN A 9 1.219 -5.331 -16.207 1.00 23.33 O ATOM 138 CB ASN A 9 2.607 -4.848 -13.139 1.00 51.43 C ATOM 139 CG ASN A 9 3.330 -6.046 -13.722 1.00 60.35 C ATOM 140 OD1 ASN A 9 4.000 -5.941 -14.750 1.00 24.43 O ATOM 141 ND2 ASN A 9 3.197 -7.194 -13.068 1.00 15.24 N ATOM 0 H ASN A 9 0.418 -3.672 -12.562 1.00 34.12 H new ATOM 0 HA ASN A 9 2.282 -3.540 -14.815 1.00 34.53 H new ATOM 0 HB2 ASN A 9 3.339 -4.125 -12.779 1.00 51.43 H new ATOM 0 HB3 ASN A 9 2.021 -5.165 -12.276 1.00 51.43 H new ATOM 0 HD21 ASN A 9 3.660 -8.035 -13.414 1.00 15.24 H new ATOM 0 HD22 ASN A 9 2.632 -7.235 -12.220 1.00 15.24 H new ATOM 148 N ARG A 10 0.116 -6.009 -14.366 1.00 61.53 N ATOM 149 CA ARG A 10 -0.621 -7.058 -15.061 1.00 22.20 C ATOM 150 C ARG A 10 -1.657 -6.459 -16.008 1.00 22.04 C ATOM 151 O ARG A 10 -2.158 -7.137 -16.905 1.00 11.34 O ATOM 152 CB ARG A 10 -1.309 -7.981 -14.053 1.00 64.02 C ATOM 153 CG ARG A 10 -0.364 -8.971 -13.391 1.00 75.43 C ATOM 154 CD ARG A 10 -1.118 -10.162 -12.819 1.00 63.23 C ATOM 155 NE ARG A 10 -0.263 -11.001 -11.984 1.00 4.45 N ATOM 156 CZ ARG A 10 -0.544 -12.262 -11.677 1.00 61.23 C ATOM 157 NH1 ARG A 10 -1.652 -12.828 -12.136 1.00 64.11 N ATOM 158 NH2 ARG A 10 0.284 -12.961 -10.911 1.00 2.41 N ATOM 0 H ARG A 10 -0.093 -5.935 -13.370 1.00 61.53 H new ATOM 0 HA ARG A 10 0.090 -7.639 -15.649 1.00 22.20 H new ATOM 0 HB2 ARG A 10 -1.784 -7.374 -13.282 1.00 64.02 H new ATOM 0 HB3 ARG A 10 -2.102 -8.531 -14.559 1.00 64.02 H new ATOM 0 HG2 ARG A 10 0.369 -9.318 -14.119 1.00 75.43 H new ATOM 0 HG3 ARG A 10 0.189 -8.472 -12.595 1.00 75.43 H new ATOM 0 HD2 ARG A 10 -1.964 -9.807 -12.230 1.00 63.23 H new ATOM 0 HD3 ARG A 10 -1.526 -10.759 -13.635 1.00 63.23 H new ATOM 0 HE ARG A 10 0.598 -10.596 -11.616 1.00 4.45 H new ATOM 0 HH11 ARG A 10 -2.290 -12.295 -12.726 1.00 64.11 H new ATOM 0 HH12 ARG A 10 -1.866 -13.797 -11.899 1.00 64.11 H new ATOM 0 HH21 ARG A 10 1.138 -12.530 -10.557 1.00 2.41 H new ATOM 0 HH22 ARG A 10 0.067 -13.929 -10.676 1.00 2.41 H new ATOM 172 N SER A 11 -1.973 -5.185 -15.801 1.00 10.35 N ATOM 173 CA SER A 11 -2.952 -4.495 -16.632 1.00 74.24 C ATOM 174 C SER A 11 -2.343 -4.100 -17.974 1.00 53.11 C ATOM 175 O SER A 11 -3.054 -3.929 -18.964 1.00 52.34 O ATOM 176 CB SER A 11 -3.479 -3.252 -15.913 1.00 34.34 C ATOM 177 OG SER A 11 -4.555 -3.580 -15.050 1.00 22.10 O ATOM 0 H SER A 11 -1.565 -4.609 -15.064 1.00 10.35 H new ATOM 0 HA SER A 11 -3.781 -5.178 -16.815 1.00 74.24 H new ATOM 0 HB2 SER A 11 -2.675 -2.792 -15.338 1.00 34.34 H new ATOM 0 HB3 SER A 11 -3.808 -2.516 -16.646 1.00 34.34 H new ATOM 0 HG SER A 11 -4.360 -3.255 -14.146 1.00 22.10 H new ATOM 183 N TRP A 12 -1.023 -3.957 -17.998 1.00 12.22 N ATOM 184 CA TRP A 12 -0.317 -3.581 -19.218 1.00 31.43 C ATOM 185 C TRP A 12 -0.542 -4.614 -20.316 1.00 61.25 C ATOM 186 O TRP A 12 -0.693 -4.266 -21.488 1.00 53.22 O ATOM 187 CB TRP A 12 1.179 -3.432 -18.940 1.00 5.14 C ATOM 188 CG TRP A 12 1.799 -2.258 -19.636 1.00 15.34 C ATOM 189 CD1 TRP A 12 2.012 -2.119 -20.977 1.00 75.25 C ATOM 190 CD2 TRP A 12 2.286 -1.058 -19.024 1.00 60.41 C ATOM 191 NE1 TRP A 12 2.602 -0.906 -21.237 1.00 22.00 N ATOM 192 CE2 TRP A 12 2.780 -0.236 -20.056 1.00 23.14 C ATOM 193 CE3 TRP A 12 2.351 -0.598 -17.706 1.00 63.23 C ATOM 194 CZ2 TRP A 12 3.332 1.018 -19.808 1.00 24.25 C ATOM 195 CZ3 TRP A 12 2.900 0.646 -17.462 1.00 12.42 C ATOM 196 CH2 TRP A 12 3.384 1.443 -18.508 1.00 13.11 C ATOM 0 H TRP A 12 -0.420 -4.096 -17.187 1.00 12.22 H new ATOM 0 HA TRP A 12 -0.713 -2.624 -19.558 1.00 31.43 H new ATOM 0 HB2 TRP A 12 1.333 -3.331 -17.866 1.00 5.14 H new ATOM 0 HB3 TRP A 12 1.692 -4.342 -19.252 1.00 5.14 H new ATOM 0 HD1 TRP A 12 1.754 -2.855 -21.724 1.00 75.25 H new ATOM 0 HE1 TRP A 12 2.865 -0.560 -22.160 1.00 22.00 H new ATOM 0 HE3 TRP A 12 1.979 -1.204 -16.893 1.00 63.23 H new ATOM 0 HZ2 TRP A 12 3.706 1.633 -20.613 1.00 24.25 H new ATOM 0 HZ3 TRP A 12 2.957 1.011 -16.447 1.00 12.42 H new ATOM 0 HH2 TRP A 12 3.806 2.411 -18.284 1.00 13.11 H new ATOM 207 N LEU A 13 -0.563 -5.886 -19.932 1.00 1.40 N ATOM 208 CA LEU A 13 -0.770 -6.970 -20.886 1.00 22.04 C ATOM 209 C LEU A 13 -2.112 -7.655 -20.649 1.00 0.13 C ATOM 210 O LEU A 13 -2.534 -8.504 -21.432 1.00 62.41 O ATOM 211 CB LEU A 13 0.363 -7.992 -20.779 1.00 61.32 C ATOM 212 CG LEU A 13 1.349 -8.025 -21.947 1.00 63.33 C ATOM 213 CD1 LEU A 13 2.332 -6.869 -21.849 1.00 23.11 C ATOM 214 CD2 LEU A 13 2.089 -9.355 -21.984 1.00 12.14 C ATOM 0 H LEU A 13 -0.439 -6.192 -18.967 1.00 1.40 H new ATOM 0 HA LEU A 13 -0.773 -6.543 -21.889 1.00 22.04 H new ATOM 0 HB2 LEU A 13 0.921 -7.792 -19.864 1.00 61.32 H new ATOM 0 HB3 LEU A 13 -0.078 -8.983 -20.673 1.00 61.32 H new ATOM 0 HG LEU A 13 0.786 -7.919 -22.875 1.00 63.33 H new ATOM 0 HD11 LEU A 13 3.026 -6.909 -22.689 1.00 23.11 H new ATOM 0 HD12 LEU A 13 1.787 -5.925 -21.873 1.00 23.11 H new ATOM 0 HD13 LEU A 13 2.889 -6.943 -20.915 1.00 23.11 H new ATOM 0 HD21 LEU A 13 2.786 -9.360 -22.822 1.00 12.14 H new ATOM 0 HD22 LEU A 13 2.639 -9.491 -21.053 1.00 12.14 H new ATOM 0 HD23 LEU A 13 1.372 -10.167 -22.104 1.00 12.14 H new ATOM 226 N GLY A 14 -2.780 -7.277 -19.563 1.00 21.12 N ATOM 227 CA GLY A 14 -4.068 -7.863 -19.243 1.00 75.31 C ATOM 228 C GLY A 14 -5.209 -7.195 -19.984 1.00 14.50 C ATOM 229 O GLY A 14 -6.268 -7.794 -20.181 1.00 4.42 O ATOM 0 H GLY A 14 -2.452 -6.575 -18.899 1.00 21.12 H new ATOM 0 HA2 GLY A 14 -4.052 -8.925 -19.489 1.00 75.31 H new ATOM 0 HA3 GLY A 14 -4.242 -7.787 -18.170 1.00 75.31 H new ATOM 233 N LEU A 15 -4.997 -5.949 -20.395 1.00 24.33 N ATOM 234 CA LEU A 15 -6.017 -5.197 -21.117 1.00 64.01 C ATOM 235 C LEU A 15 -5.412 -4.473 -22.316 1.00 14.43 C ATOM 236 O LEU A 15 -5.874 -3.399 -22.702 1.00 13.21 O ATOM 237 CB LEU A 15 -6.691 -4.189 -20.185 1.00 32.44 C ATOM 238 CG LEU A 15 -8.176 -4.423 -19.906 1.00 14.14 C ATOM 239 CD1 LEU A 15 -8.952 -4.544 -21.208 1.00 43.23 C ATOM 240 CD2 LEU A 15 -8.369 -5.667 -19.051 1.00 12.14 C ATOM 0 H LEU A 15 -4.128 -5.438 -20.240 1.00 24.33 H new ATOM 0 HA LEU A 15 -6.765 -5.902 -21.480 1.00 64.01 H new ATOM 0 HB2 LEU A 15 -6.158 -4.191 -19.234 1.00 32.44 H new ATOM 0 HB3 LEU A 15 -6.575 -3.194 -20.614 1.00 32.44 H new ATOM 0 HG LEU A 15 -8.561 -3.565 -19.356 1.00 14.14 H new ATOM 0 HD11 LEU A 15 -10.007 -4.710 -20.989 1.00 43.23 H new ATOM 0 HD12 LEU A 15 -8.841 -3.625 -21.784 1.00 43.23 H new ATOM 0 HD13 LEU A 15 -8.565 -5.383 -21.786 1.00 43.23 H new ATOM 0 HD21 LEU A 15 -9.432 -5.818 -18.863 1.00 12.14 H new ATOM 0 HD22 LEU A 15 -7.967 -6.534 -19.575 1.00 12.14 H new ATOM 0 HD23 LEU A 15 -7.847 -5.541 -18.103 1.00 12.14 H new ATOM 252 N ARG A 16 -4.379 -5.068 -22.901 1.00 64.30 N ATOM 253 CA ARG A 16 -3.712 -4.480 -24.057 1.00 22.35 C ATOM 254 C ARG A 16 -3.321 -3.031 -23.780 1.00 33.42 C ATOM 255 O ARG A 16 -3.419 -2.173 -24.657 1.00 13.33 O ATOM 256 CB ARG A 16 -4.620 -4.549 -25.286 1.00 21.12 C ATOM 257 CG ARG A 16 -4.658 -5.921 -25.939 1.00 43.11 C ATOM 258 CD ARG A 16 -5.655 -5.964 -27.086 1.00 60.42 C ATOM 259 NE ARG A 16 -4.996 -6.137 -28.378 1.00 71.11 N ATOM 260 CZ ARG A 16 -4.539 -7.303 -28.820 1.00 25.45 C ATOM 261 NH1 ARG A 16 -4.668 -8.394 -28.077 1.00 30.11 N ATOM 262 NH2 ARG A 16 -3.950 -7.380 -30.006 1.00 73.45 N ATOM 0 H ARG A 16 -3.985 -5.957 -22.594 1.00 64.30 H new ATOM 0 HA ARG A 16 -2.805 -5.052 -24.252 1.00 22.35 H new ATOM 0 HB2 ARG A 16 -5.632 -4.266 -24.996 1.00 21.12 H new ATOM 0 HB3 ARG A 16 -4.282 -3.816 -26.019 1.00 21.12 H new ATOM 0 HG2 ARG A 16 -3.665 -6.177 -26.309 1.00 43.11 H new ATOM 0 HG3 ARG A 16 -4.925 -6.672 -25.195 1.00 43.11 H new ATOM 0 HD2 ARG A 16 -6.358 -6.782 -26.925 1.00 60.42 H new ATOM 0 HD3 ARG A 16 -6.236 -5.042 -27.096 1.00 60.42 H new ATOM 0 HE ARG A 16 -4.880 -5.317 -28.974 1.00 71.11 H new ATOM 0 HH11 ARG A 16 -5.119 -8.339 -27.164 1.00 30.11 H new ATOM 0 HH12 ARG A 16 -4.316 -9.288 -28.419 1.00 30.11 H new ATOM 0 HH21 ARG A 16 -3.848 -6.543 -30.580 1.00 73.45 H new ATOM 0 HH22 ARG A 16 -3.599 -8.276 -30.344 1.00 73.45 H new ATOM 276 N PHE A 17 -2.879 -2.767 -22.555 1.00 0.11 N ATOM 277 CA PHE A 17 -2.475 -1.422 -22.162 1.00 11.12 C ATOM 278 C PHE A 17 -3.671 -0.474 -22.159 1.00 43.14 C ATOM 279 O PHE A 17 -3.564 0.680 -22.578 1.00 70.42 O ATOM 280 CB PHE A 17 -1.394 -0.895 -23.107 1.00 44.51 C ATOM 281 CG PHE A 17 -0.715 0.349 -22.607 1.00 71.24 C ATOM 282 CD1 PHE A 17 -0.332 0.459 -21.280 1.00 65.15 C ATOM 283 CD2 PHE A 17 -0.460 1.407 -23.465 1.00 13.15 C ATOM 284 CE1 PHE A 17 0.292 1.602 -20.818 1.00 43.21 C ATOM 285 CE2 PHE A 17 0.164 2.553 -23.008 1.00 33.21 C ATOM 286 CZ PHE A 17 0.541 2.650 -21.683 1.00 63.10 C ATOM 0 H PHE A 17 -2.791 -3.466 -21.818 1.00 0.11 H new ATOM 0 HA PHE A 17 -2.071 -1.472 -21.151 1.00 11.12 H new ATOM 0 HB2 PHE A 17 -0.645 -1.672 -23.259 1.00 44.51 H new ATOM 0 HB3 PHE A 17 -1.841 -0.689 -24.079 1.00 44.51 H new ATOM 0 HD1 PHE A 17 -0.523 -0.357 -20.599 1.00 65.15 H new ATOM 0 HD2 PHE A 17 -0.752 1.336 -24.502 1.00 13.15 H new ATOM 0 HE1 PHE A 17 0.585 1.676 -19.781 1.00 43.21 H new ATOM 0 HE2 PHE A 17 0.356 3.371 -23.686 1.00 33.21 H new ATOM 0 HZ PHE A 17 1.030 3.544 -21.324 1.00 63.10 H new ATOM 296 N LEU A 18 -4.809 -0.968 -21.685 1.00 61.33 N ATOM 297 CA LEU A 18 -6.026 -0.167 -21.628 1.00 53.42 C ATOM 298 C LEU A 18 -6.488 0.021 -20.186 1.00 64.04 C ATOM 299 O LEU A 18 -7.071 1.048 -19.840 1.00 32.04 O ATOM 300 CB LEU A 18 -7.135 -0.828 -22.448 1.00 71.05 C ATOM 301 CG LEU A 18 -8.407 -0.002 -22.647 1.00 63.41 C ATOM 302 CD1 LEU A 18 -8.432 0.613 -24.038 1.00 31.43 C ATOM 303 CD2 LEU A 18 -9.642 -0.862 -22.419 1.00 43.14 C ATOM 0 H LEU A 18 -4.914 -1.920 -21.334 1.00 61.33 H new ATOM 0 HA LEU A 18 -5.805 0.813 -22.050 1.00 53.42 H new ATOM 0 HB2 LEU A 18 -6.733 -1.080 -23.429 1.00 71.05 H new ATOM 0 HB3 LEU A 18 -7.407 -1.766 -21.964 1.00 71.05 H new ATOM 0 HG LEU A 18 -8.411 0.806 -21.915 1.00 63.41 H new ATOM 0 HD11 LEU A 18 -9.344 1.197 -24.161 1.00 31.43 H new ATOM 0 HD12 LEU A 18 -7.566 1.262 -24.164 1.00 31.43 H new ATOM 0 HD13 LEU A 18 -8.404 -0.179 -24.786 1.00 31.43 H new ATOM 0 HD21 LEU A 18 -10.538 -0.258 -22.565 1.00 43.14 H new ATOM 0 HD22 LEU A 18 -9.644 -1.691 -23.127 1.00 43.14 H new ATOM 0 HD23 LEU A 18 -9.630 -1.254 -21.402 1.00 43.14 H new ATOM 315 N ARG A 19 -6.220 -0.977 -19.350 1.00 51.14 N ATOM 316 CA ARG A 19 -6.607 -0.921 -17.946 1.00 22.42 C ATOM 317 C ARG A 19 -5.635 -0.057 -17.148 1.00 51.42 C ATOM 318 O ARG A 19 -5.981 0.469 -16.091 1.00 10.14 O ATOM 319 CB ARG A 19 -6.657 -2.331 -17.353 1.00 11.44 C ATOM 320 CG ARG A 19 -7.146 -2.369 -15.914 1.00 53.21 C ATOM 321 CD ARG A 19 -7.683 -3.743 -15.544 1.00 44.13 C ATOM 322 NE ARG A 19 -8.002 -3.841 -14.123 1.00 22.44 N ATOM 323 CZ ARG A 19 -9.122 -3.369 -13.586 1.00 64.33 C ATOM 324 NH1 ARG A 19 -10.025 -2.769 -14.350 1.00 25.43 N ATOM 325 NH2 ARG A 19 -9.340 -3.497 -12.284 1.00 33.22 N ATOM 0 H ARG A 19 -5.737 -1.833 -19.621 1.00 51.14 H new ATOM 0 HA ARG A 19 -7.599 -0.472 -17.886 1.00 22.42 H new ATOM 0 HB2 ARG A 19 -7.311 -2.951 -17.967 1.00 11.44 H new ATOM 0 HB3 ARG A 19 -5.661 -2.772 -17.401 1.00 11.44 H new ATOM 0 HG2 ARG A 19 -6.328 -2.104 -15.244 1.00 53.21 H new ATOM 0 HG3 ARG A 19 -7.927 -1.622 -15.774 1.00 53.21 H new ATOM 0 HD2 ARG A 19 -8.577 -3.953 -16.132 1.00 44.13 H new ATOM 0 HD3 ARG A 19 -6.945 -4.502 -15.803 1.00 44.13 H new ATOM 0 HE ARG A 19 -7.328 -4.297 -13.508 1.00 22.44 H new ATOM 0 HH11 ARG A 19 -9.860 -2.669 -15.352 1.00 25.43 H new ATOM 0 HH12 ARG A 19 -10.884 -2.407 -13.936 1.00 25.43 H new ATOM 0 HH21 ARG A 19 -8.648 -3.958 -11.694 1.00 33.22 H new ATOM 0 HH22 ARG A 19 -10.200 -3.134 -11.873 1.00 33.22 H new ATOM 339 N ALA A 20 -4.418 0.085 -17.663 1.00 10.44 N ATOM 340 CA ALA A 20 -3.397 0.887 -17.000 1.00 11.15 C ATOM 341 C ALA A 20 -3.254 2.252 -17.664 1.00 10.34 C ATOM 342 O ALA A 20 -3.061 3.265 -16.989 1.00 64.15 O ATOM 343 CB ALA A 20 -2.064 0.153 -17.004 1.00 52.34 C ATOM 0 H ALA A 20 -4.115 -0.345 -18.537 1.00 10.44 H new ATOM 0 HA ALA A 20 -3.708 1.046 -15.968 1.00 11.15 H new ATOM 0 HB1 ALA A 20 -1.311 0.764 -16.506 1.00 52.34 H new ATOM 0 HB2 ALA A 20 -2.169 -0.795 -16.477 1.00 52.34 H new ATOM 0 HB3 ALA A 20 -1.756 -0.036 -18.032 1.00 52.34 H new ATOM 349 N LEU A 21 -3.349 2.273 -18.988 1.00 54.44 N ATOM 350 CA LEU A 21 -3.230 3.515 -19.745 1.00 1.25 C ATOM 351 C LEU A 21 -4.300 4.516 -19.320 1.00 4.30 C ATOM 352 O LEU A 21 -4.170 5.717 -19.559 1.00 72.15 O ATOM 353 CB LEU A 21 -3.344 3.235 -21.244 1.00 45.41 C ATOM 354 CG LEU A 21 -3.529 4.458 -22.143 1.00 1.41 C ATOM 355 CD1 LEU A 21 -2.305 5.358 -22.079 1.00 2.52 C ATOM 356 CD2 LEU A 21 -3.803 4.030 -23.577 1.00 73.40 C ATOM 0 H LEU A 21 -3.508 1.444 -19.561 1.00 54.44 H new ATOM 0 HA LEU A 21 -2.251 3.947 -19.536 1.00 1.25 H new ATOM 0 HB2 LEU A 21 -2.446 2.706 -21.564 1.00 45.41 H new ATOM 0 HB3 LEU A 21 -4.185 2.561 -21.404 1.00 45.41 H new ATOM 0 HG LEU A 21 -4.389 5.022 -21.783 1.00 1.41 H new ATOM 0 HD11 LEU A 21 -2.455 6.223 -22.725 1.00 2.52 H new ATOM 0 HD12 LEU A 21 -2.153 5.693 -21.053 1.00 2.52 H new ATOM 0 HD13 LEU A 21 -1.428 4.804 -22.413 1.00 2.52 H new ATOM 0 HD21 LEU A 21 -3.932 4.914 -24.202 1.00 73.40 H new ATOM 0 HD22 LEU A 21 -2.963 3.442 -23.948 1.00 73.40 H new ATOM 0 HD23 LEU A 21 -4.710 3.427 -23.610 1.00 73.40 H new ATOM 368 N ARG A 22 -5.355 4.014 -18.687 1.00 3.23 N ATOM 369 CA ARG A 22 -6.446 4.865 -18.228 1.00 33.43 C ATOM 370 C ARG A 22 -6.224 5.301 -16.782 1.00 55.25 C ATOM 371 O ARG A 22 -6.924 6.178 -16.273 1.00 71.41 O ATOM 372 CB ARG A 22 -7.781 4.128 -18.350 1.00 32.41 C ATOM 373 CG ARG A 22 -8.432 4.269 -19.716 1.00 52.10 C ATOM 374 CD ARG A 22 -8.799 5.715 -20.011 1.00 75.01 C ATOM 375 NE ARG A 22 -7.792 6.379 -20.834 1.00 71.53 N ATOM 376 CZ ARG A 22 -8.015 7.504 -21.504 1.00 31.12 C ATOM 377 NH1 ARG A 22 -9.204 8.088 -21.447 1.00 42.43 N ATOM 378 NH2 ARG A 22 -7.048 8.047 -22.231 1.00 44.34 N ATOM 0 H ARG A 22 -5.477 3.023 -18.480 1.00 3.23 H new ATOM 0 HA ARG A 22 -6.470 5.754 -18.858 1.00 33.43 H new ATOM 0 HB2 ARG A 22 -7.623 3.070 -18.140 1.00 32.41 H new ATOM 0 HB3 ARG A 22 -8.465 4.505 -17.590 1.00 32.41 H new ATOM 0 HG2 ARG A 22 -7.752 3.901 -20.484 1.00 52.10 H new ATOM 0 HG3 ARG A 22 -9.327 3.649 -19.759 1.00 52.10 H new ATOM 0 HD2 ARG A 22 -9.762 5.748 -20.520 1.00 75.01 H new ATOM 0 HD3 ARG A 22 -8.916 6.258 -19.073 1.00 75.01 H new ATOM 0 HE ARG A 22 -6.866 5.956 -20.898 1.00 71.53 H new ATOM 0 HH11 ARG A 22 -9.950 7.673 -20.888 1.00 42.43 H new ATOM 0 HH12 ARG A 22 -9.373 8.952 -21.962 1.00 42.43 H new ATOM 0 HH21 ARG A 22 -6.132 7.601 -22.276 1.00 44.34 H new ATOM 0 HH22 ARG A 22 -7.220 8.911 -22.745 1.00 44.34 H new ATOM 392 N LEU A 23 -5.248 4.684 -16.127 1.00 45.30 N ATOM 393 CA LEU A 23 -4.933 5.008 -14.740 1.00 12.52 C ATOM 394 C LEU A 23 -3.657 5.839 -14.650 1.00 62.24 C ATOM 395 O LEU A 23 -3.438 6.555 -13.673 1.00 22.33 O ATOM 396 CB LEU A 23 -4.780 3.727 -13.918 1.00 54.31 C ATOM 397 CG LEU A 23 -5.192 3.820 -12.448 1.00 62.43 C ATOM 398 CD1 LEU A 23 -6.627 3.351 -12.265 1.00 61.11 C ATOM 399 CD2 LEU A 23 -4.247 3.004 -11.578 1.00 31.32 C ATOM 0 H LEU A 23 -4.660 3.956 -16.534 1.00 45.30 H new ATOM 0 HA LEU A 23 -5.756 5.596 -14.335 1.00 12.52 H new ATOM 0 HB2 LEU A 23 -5.371 2.943 -14.391 1.00 54.31 H new ATOM 0 HB3 LEU A 23 -3.737 3.412 -13.963 1.00 54.31 H new ATOM 0 HG LEU A 23 -5.131 4.863 -12.138 1.00 62.43 H new ATOM 0 HD11 LEU A 23 -6.902 3.424 -11.213 1.00 61.11 H new ATOM 0 HD12 LEU A 23 -7.293 3.977 -12.859 1.00 61.11 H new ATOM 0 HD13 LEU A 23 -6.716 2.315 -12.592 1.00 61.11 H new ATOM 0 HD21 LEU A 23 -4.555 3.081 -10.535 1.00 31.32 H new ATOM 0 HD22 LEU A 23 -4.277 1.960 -11.889 1.00 31.32 H new ATOM 0 HD23 LEU A 23 -3.232 3.386 -11.686 1.00 31.32 H new ATOM 411 N ILE A 24 -2.819 5.739 -15.677 1.00 54.42 N ATOM 412 CA ILE A 24 -1.567 6.484 -15.716 1.00 21.14 C ATOM 413 C ILE A 24 -1.735 7.805 -16.458 1.00 51.11 C ATOM 414 O ILE A 24 -0.917 8.714 -16.320 1.00 63.33 O ATOM 415 CB ILE A 24 -0.448 5.668 -16.389 1.00 44.23 C ATOM 416 CG1 ILE A 24 -0.260 4.330 -15.672 1.00 71.55 C ATOM 417 CG2 ILE A 24 0.853 6.458 -16.396 1.00 54.23 C ATOM 418 CD1 ILE A 24 -0.192 3.146 -16.612 1.00 22.45 C ATOM 0 H ILE A 24 -2.985 5.149 -16.493 1.00 54.42 H new ATOM 0 HA ILE A 24 -1.287 6.685 -14.682 1.00 21.14 H new ATOM 0 HB ILE A 24 -0.735 5.468 -17.421 1.00 44.23 H new ATOM 0 HG12 ILE A 24 0.656 4.368 -15.082 1.00 71.55 H new ATOM 0 HG13 ILE A 24 -1.083 4.182 -14.973 1.00 71.55 H new ATOM 0 HG21 ILE A 24 1.634 5.868 -16.875 1.00 54.23 H new ATOM 0 HG22 ILE A 24 0.711 7.388 -16.947 1.00 54.23 H new ATOM 0 HG23 ILE A 24 1.146 6.685 -15.371 1.00 54.23 H new ATOM 0 HD11 ILE A 24 -0.058 2.231 -16.035 1.00 22.45 H new ATOM 0 HD12 ILE A 24 -1.118 3.082 -17.184 1.00 22.45 H new ATOM 0 HD13 ILE A 24 0.649 3.271 -17.295 1.00 22.45 H new ATOM 430 N GLN A 25 -2.803 7.904 -17.244 1.00 4.22 N ATOM 431 CA GLN A 25 -3.079 9.115 -18.007 1.00 44.43 C ATOM 432 C GLN A 25 -4.189 9.930 -17.353 1.00 12.34 C ATOM 433 O GLN A 25 -4.389 11.101 -17.678 1.00 62.21 O ATOM 434 CB GLN A 25 -3.469 8.761 -19.443 1.00 61.42 C ATOM 435 CG GLN A 25 -2.358 8.077 -20.224 1.00 52.34 C ATOM 436 CD GLN A 25 -1.078 8.889 -20.251 1.00 14.53 C ATOM 437 OE1 GLN A 25 -1.110 10.117 -20.341 1.00 13.12 O ATOM 438 NE2 GLN A 25 0.058 8.207 -20.172 1.00 30.12 N ATOM 0 H GLN A 25 -3.490 7.161 -17.369 1.00 4.22 H new ATOM 0 HA GLN A 25 -2.171 9.718 -18.023 1.00 44.43 H new ATOM 0 HB2 GLN A 25 -4.342 8.109 -19.423 1.00 61.42 H new ATOM 0 HB3 GLN A 25 -3.762 9.671 -19.966 1.00 61.42 H new ATOM 0 HG2 GLN A 25 -2.156 7.102 -19.782 1.00 52.34 H new ATOM 0 HG3 GLN A 25 -2.693 7.900 -21.246 1.00 52.34 H new ATOM 0 HE21 GLN A 25 0.038 7.190 -20.099 1.00 30.12 H new ATOM 0 HE22 GLN A 25 0.951 8.700 -20.185 1.00 30.12 H new ATOM 447 N PHE A 26 -4.910 9.304 -16.428 1.00 62.14 N ATOM 448 CA PHE A 26 -6.002 9.971 -15.729 1.00 24.35 C ATOM 449 C PHE A 26 -5.490 11.176 -14.945 1.00 22.33 C ATOM 450 O PHE A 26 -6.145 12.216 -14.887 1.00 33.14 O ATOM 451 CB PHE A 26 -6.702 8.993 -14.783 1.00 21.24 C ATOM 452 CG PHE A 26 -7.680 9.654 -13.854 1.00 22.33 C ATOM 453 CD1 PHE A 26 -8.585 10.588 -14.330 1.00 74.13 C ATOM 454 CD2 PHE A 26 -7.694 9.340 -12.504 1.00 41.42 C ATOM 455 CE1 PHE A 26 -9.486 11.198 -13.477 1.00 63.05 C ATOM 456 CE2 PHE A 26 -8.592 9.947 -11.647 1.00 33.05 C ATOM 457 CZ PHE A 26 -9.490 10.876 -12.134 1.00 50.32 C ATOM 0 H PHE A 26 -4.757 8.336 -16.145 1.00 62.14 H new ATOM 0 HA PHE A 26 -6.717 10.321 -16.473 1.00 24.35 H new ATOM 0 HB2 PHE A 26 -7.225 8.241 -15.373 1.00 21.24 H new ATOM 0 HB3 PHE A 26 -5.950 8.469 -14.193 1.00 21.24 H new ATOM 0 HD1 PHE A 26 -8.587 10.843 -15.380 1.00 74.13 H new ATOM 0 HD2 PHE A 26 -6.995 8.613 -12.118 1.00 41.42 H new ATOM 0 HE1 PHE A 26 -10.186 11.926 -13.861 1.00 63.05 H new ATOM 0 HE2 PHE A 26 -8.592 9.695 -10.597 1.00 33.05 H new ATOM 0 HZ PHE A 26 -10.194 11.350 -11.466 1.00 50.32 H new ATOM 467 N SER A 27 -4.314 11.026 -14.343 1.00 11.53 N ATOM 468 CA SER A 27 -3.715 12.100 -13.558 1.00 53.14 C ATOM 469 C SER A 27 -3.389 13.301 -14.441 1.00 55.11 C ATOM 470 O SER A 27 -3.427 14.445 -13.989 1.00 21.21 O ATOM 471 CB SER A 27 -2.446 11.605 -12.862 1.00 60.05 C ATOM 472 OG SER A 27 -2.622 11.553 -11.457 1.00 71.34 O ATOM 0 H SER A 27 -3.758 10.172 -14.384 1.00 11.53 H new ATOM 0 HA SER A 27 -4.437 12.411 -12.803 1.00 53.14 H new ATOM 0 HB2 SER A 27 -2.185 10.615 -13.236 1.00 60.05 H new ATOM 0 HB3 SER A 27 -1.614 12.266 -13.103 1.00 60.05 H new ATOM 0 HG SER A 27 -1.797 11.232 -11.036 1.00 71.34 H new ATOM 478 N GLU A 28 -3.070 13.031 -15.703 1.00 21.11 N ATOM 479 CA GLU A 28 -2.737 14.089 -16.649 1.00 45.01 C ATOM 480 C GLU A 28 -3.961 14.495 -17.465 1.00 2.34 C ATOM 481 O GLU A 28 -4.306 15.674 -17.538 1.00 50.03 O ATOM 482 CB GLU A 28 -1.615 13.632 -17.585 1.00 15.30 C ATOM 483 CG GLU A 28 -0.637 14.737 -17.947 1.00 71.03 C ATOM 484 CD GLU A 28 -1.207 15.713 -18.958 1.00 74.22 C ATOM 485 OE1 GLU A 28 -1.672 15.259 -20.025 1.00 13.34 O ATOM 486 OE2 GLU A 28 -1.189 16.931 -18.682 1.00 64.30 O ATOM 0 H GLU A 28 -3.035 12.089 -16.093 1.00 21.11 H new ATOM 0 HA GLU A 28 -2.397 14.955 -16.081 1.00 45.01 H new ATOM 0 HB2 GLU A 28 -1.069 12.815 -17.113 1.00 15.30 H new ATOM 0 HB3 GLU A 28 -2.055 13.234 -18.499 1.00 15.30 H new ATOM 0 HG2 GLU A 28 -0.356 15.278 -17.044 1.00 71.03 H new ATOM 0 HG3 GLU A 28 0.274 14.293 -18.349 1.00 71.03 H new TER 493 GLU A 28