USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 10 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.36) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.51) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 7:sc= 0.334! USER MOD Single : A 50 ASN : amide:sc= -0.868 X(o=-0.87,f=-1.1) USER MOD Single : A 51 LYS NZ :NH3+ -170:sc=-0.00148 (180deg=-0.148) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -150:sc= -0.253 (180deg=-1.33!) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 9.316 -17.761 -8.829 1.00 44.22 N ATOM 92 CA GLU A 6 8.300 -16.922 -8.205 1.00 4.24 C ATOM 93 C GLU A 6 8.741 -16.479 -6.812 1.00 42.25 C ATOM 94 O GLU A 6 9.630 -17.080 -6.210 1.00 25.11 O ATOM 95 CB GLU A 6 6.971 -17.674 -8.115 1.00 53.44 C ATOM 96 CG GLU A 6 6.552 -18.326 -9.422 1.00 32.50 C ATOM 97 CD GLU A 6 5.061 -18.595 -9.488 1.00 71.21 C ATOM 98 OE1 GLU A 6 4.437 -18.742 -8.416 1.00 61.31 O ATOM 99 OE2 GLU A 6 4.518 -18.659 -10.611 1.00 1.32 O ATOM 0 HA GLU A 6 8.167 -16.035 -8.825 1.00 4.24 H new ATOM 0 HB2 GLU A 6 7.048 -18.441 -7.344 1.00 53.44 H new ATOM 0 HB3 GLU A 6 6.192 -16.981 -7.798 1.00 53.44 H new ATOM 0 HG2 GLU A 6 6.838 -17.682 -10.253 1.00 32.50 H new ATOM 0 HG3 GLU A 6 7.093 -19.264 -9.545 1.00 32.50 H new ATOM 106 N VAL A 7 8.113 -15.422 -6.307 1.00 54.05 N ATOM 107 CA VAL A 7 8.438 -14.898 -4.987 1.00 5.34 C ATOM 108 C VAL A 7 8.437 -16.006 -3.940 1.00 4.02 C ATOM 109 O VAL A 7 9.183 -15.951 -2.961 1.00 71.55 O ATOM 110 CB VAL A 7 7.446 -13.800 -4.558 1.00 22.52 C ATOM 111 CG1 VAL A 7 6.057 -14.386 -4.358 1.00 14.34 C ATOM 112 CG2 VAL A 7 7.930 -13.110 -3.292 1.00 24.13 C ATOM 0 H VAL A 7 7.376 -14.912 -6.793 1.00 54.05 H new ATOM 0 HA VAL A 7 9.437 -14.468 -5.055 1.00 5.34 H new ATOM 0 HB VAL A 7 7.390 -13.054 -5.351 1.00 22.52 H new ATOM 0 HG11 VAL A 7 5.369 -13.597 -4.055 1.00 14.34 H new ATOM 0 HG12 VAL A 7 5.712 -14.830 -5.292 1.00 14.34 H new ATOM 0 HG13 VAL A 7 6.093 -15.152 -3.584 1.00 14.34 H new ATOM 0 HG21 VAL A 7 7.217 -12.337 -3.003 1.00 24.13 H new ATOM 0 HG22 VAL A 7 8.017 -13.842 -2.489 1.00 24.13 H new ATOM 0 HG23 VAL A 7 8.904 -12.655 -3.475 1.00 24.13 H new ATOM 122 N PHE A 8 7.596 -17.012 -4.152 1.00 75.02 N ATOM 123 CA PHE A 8 7.497 -18.134 -3.226 1.00 75.45 C ATOM 124 C PHE A 8 8.872 -18.732 -2.947 1.00 64.13 C ATOM 125 O PHE A 8 9.122 -19.264 -1.866 1.00 2.42 O ATOM 126 CB PHE A 8 6.566 -19.209 -3.793 1.00 24.44 C ATOM 127 CG PHE A 8 6.245 -20.301 -2.812 1.00 52.21 C ATOM 128 CD1 PHE A 8 6.569 -21.619 -3.091 1.00 3.51 C ATOM 129 CD2 PHE A 8 5.617 -20.009 -1.612 1.00 3.23 C ATOM 130 CE1 PHE A 8 6.275 -22.625 -2.191 1.00 20.34 C ATOM 131 CE2 PHE A 8 5.321 -21.011 -0.707 1.00 60.14 C ATOM 132 CZ PHE A 8 5.649 -22.321 -0.998 1.00 21.13 C ATOM 0 H PHE A 8 6.973 -17.074 -4.957 1.00 75.02 H new ATOM 0 HA PHE A 8 7.085 -17.763 -2.288 1.00 75.45 H new ATOM 0 HB2 PHE A 8 5.638 -18.740 -4.119 1.00 24.44 H new ATOM 0 HB3 PHE A 8 7.028 -19.649 -4.677 1.00 24.44 H new ATOM 0 HD1 PHE A 8 7.057 -21.863 -4.023 1.00 3.51 H new ATOM 0 HD2 PHE A 8 5.356 -18.987 -1.381 1.00 3.23 H new ATOM 0 HE1 PHE A 8 6.534 -23.648 -2.420 1.00 20.34 H new ATOM 0 HE2 PHE A 8 4.834 -20.770 0.226 1.00 60.14 H new ATOM 0 HZ PHE A 8 5.416 -23.106 -0.294 1.00 21.13 H new ATOM 142 N ALA A 9 9.761 -18.641 -3.931 1.00 62.12 N ATOM 143 CA ALA A 9 11.112 -19.171 -3.792 1.00 11.11 C ATOM 144 C ALA A 9 12.038 -18.149 -3.142 1.00 44.44 C ATOM 145 O ALA A 9 12.985 -18.511 -2.445 1.00 22.41 O ATOM 146 CB ALA A 9 11.656 -19.592 -5.149 1.00 21.21 C ATOM 0 H ALA A 9 9.570 -18.205 -4.833 1.00 62.12 H new ATOM 0 HA ALA A 9 11.068 -20.046 -3.144 1.00 11.11 H new ATOM 0 HB1 ALA A 9 12.665 -19.986 -5.030 1.00 21.21 H new ATOM 0 HB2 ALA A 9 11.014 -20.363 -5.575 1.00 21.21 H new ATOM 0 HB3 ALA A 9 11.679 -18.730 -5.815 1.00 21.21 H new ATOM 152 N GLN A 10 11.759 -16.871 -3.377 1.00 41.43 N ATOM 153 CA GLN A 10 12.569 -15.796 -2.816 1.00 24.45 C ATOM 154 C GLN A 10 12.557 -15.845 -1.291 1.00 71.12 C ATOM 155 O GLN A 10 13.590 -15.669 -0.646 1.00 1.34 O ATOM 156 CB GLN A 10 12.059 -14.438 -3.298 1.00 53.34 C ATOM 157 CG GLN A 10 12.530 -14.072 -4.697 1.00 23.44 C ATOM 158 CD GLN A 10 14.039 -14.115 -4.833 1.00 65.12 C ATOM 159 OE1 GLN A 10 14.575 -14.769 -5.729 1.00 1.32 O ATOM 160 NE2 GLN A 10 14.735 -13.416 -3.943 1.00 73.44 N ATOM 0 H GLN A 10 10.978 -16.555 -3.952 1.00 41.43 H new ATOM 0 HA GLN A 10 13.595 -15.932 -3.158 1.00 24.45 H new ATOM 0 HB2 GLN A 10 10.969 -14.441 -3.280 1.00 53.34 H new ATOM 0 HB3 GLN A 10 12.387 -13.668 -2.600 1.00 53.34 H new ATOM 0 HG2 GLN A 10 12.084 -14.758 -5.418 1.00 23.44 H new ATOM 0 HG3 GLN A 10 12.175 -13.072 -4.946 1.00 23.44 H new ATOM 0 HE21 GLN A 10 14.250 -12.888 -3.217 1.00 73.44 H new ATOM 0 HE22 GLN A 10 15.754 -13.407 -3.986 1.00 73.44 H new ATOM 169 N VAL A 11 11.380 -16.085 -0.721 1.00 62.33 N ATOM 170 CA VAL A 11 11.233 -16.158 0.727 1.00 0.04 C ATOM 171 C VAL A 11 12.113 -17.256 1.315 1.00 52.23 C ATOM 172 O VAL A 11 12.494 -17.202 2.484 1.00 22.52 O ATOM 173 CB VAL A 11 9.769 -16.418 1.131 1.00 43.55 C ATOM 174 CG1 VAL A 11 8.865 -15.317 0.597 1.00 61.14 C ATOM 175 CG2 VAL A 11 9.314 -17.781 0.633 1.00 30.22 C ATOM 0 H VAL A 11 10.515 -16.232 -1.241 1.00 62.33 H new ATOM 0 HA VAL A 11 11.546 -15.193 1.125 1.00 0.04 H new ATOM 0 HB VAL A 11 9.703 -16.414 2.219 1.00 43.55 H new ATOM 0 HG11 VAL A 11 7.835 -15.517 0.892 1.00 61.14 H new ATOM 0 HG12 VAL A 11 9.180 -14.357 1.007 1.00 61.14 H new ATOM 0 HG13 VAL A 11 8.932 -15.287 -0.491 1.00 61.14 H new ATOM 0 HG21 VAL A 11 8.278 -17.948 0.927 1.00 30.22 H new ATOM 0 HG22 VAL A 11 9.393 -17.816 -0.454 1.00 30.22 H new ATOM 0 HG23 VAL A 11 9.944 -18.556 1.068 1.00 30.22 H new ATOM 185 N LYS A 12 12.433 -18.252 0.495 1.00 14.24 N ATOM 186 CA LYS A 12 13.269 -19.363 0.932 1.00 65.24 C ATOM 187 C LYS A 12 14.598 -18.859 1.487 1.00 35.02 C ATOM 188 O LYS A 12 15.226 -19.521 2.313 1.00 14.31 O ATOM 189 CB LYS A 12 13.523 -20.325 -0.232 1.00 3.42 C ATOM 190 CG LYS A 12 14.189 -21.624 0.187 1.00 33.11 C ATOM 191 CD LYS A 12 14.752 -22.373 -1.009 1.00 73.21 C ATOM 192 CE LYS A 12 13.664 -23.134 -1.753 1.00 4.44 C ATOM 193 NZ LYS A 12 14.130 -23.603 -3.087 1.00 75.21 N ATOM 0 H LYS A 12 12.126 -18.312 -0.476 1.00 14.24 H new ATOM 0 HA LYS A 12 12.741 -19.892 1.725 1.00 65.24 H new ATOM 0 HB2 LYS A 12 12.574 -20.553 -0.718 1.00 3.42 H new ATOM 0 HB3 LYS A 12 14.149 -19.828 -0.973 1.00 3.42 H new ATOM 0 HG2 LYS A 12 14.991 -21.411 0.894 1.00 33.11 H new ATOM 0 HG3 LYS A 12 13.466 -22.254 0.705 1.00 33.11 H new ATOM 0 HD2 LYS A 12 15.233 -21.668 -1.687 1.00 73.21 H new ATOM 0 HD3 LYS A 12 15.521 -23.069 -0.674 1.00 73.21 H new ATOM 0 HE2 LYS A 12 13.347 -23.990 -1.157 1.00 4.44 H new ATOM 0 HE3 LYS A 12 12.792 -22.492 -1.878 1.00 4.44 H new ATOM 0 HZ1 LYS A 12 13.361 -24.117 -3.563 1.00 75.21 H new ATOM 0 HZ2 LYS A 12 14.409 -22.784 -3.665 1.00 75.21 H new ATOM 0 HZ3 LYS A 12 14.946 -24.236 -2.967 1.00 75.21 H new ATOM 207 N GLN A 13 15.017 -17.684 1.030 1.00 44.05 N ATOM 208 CA GLN A 13 16.271 -17.092 1.482 1.00 15.14 C ATOM 209 C GLN A 13 16.304 -16.986 3.004 1.00 62.15 C ATOM 210 O GLN A 13 17.373 -17.000 3.613 1.00 45.34 O ATOM 211 CB GLN A 13 16.460 -15.708 0.859 1.00 51.02 C ATOM 212 CG GLN A 13 15.506 -14.658 1.406 1.00 21.40 C ATOM 213 CD GLN A 13 15.355 -13.468 0.480 1.00 52.22 C ATOM 214 OE1 GLN A 13 14.258 -13.173 0.003 1.00 4.21 O ATOM 215 NE2 GLN A 13 16.458 -12.776 0.220 1.00 52.32 N ATOM 0 H GLN A 13 14.507 -17.123 0.347 1.00 44.05 H new ATOM 0 HA GLN A 13 17.087 -17.741 1.162 1.00 15.14 H new ATOM 0 HB2 GLN A 13 17.485 -15.379 1.029 1.00 51.02 H new ATOM 0 HB3 GLN A 13 16.324 -15.783 -0.220 1.00 51.02 H new ATOM 0 HG2 GLN A 13 14.529 -15.111 1.571 1.00 21.40 H new ATOM 0 HG3 GLN A 13 15.866 -14.315 2.376 1.00 21.40 H new ATOM 0 HE21 GLN A 13 17.346 -13.056 0.637 1.00 52.32 H new ATOM 0 HE22 GLN A 13 16.417 -11.964 -0.397 1.00 52.32 H new ATOM 224 N MET A 14 15.127 -16.880 3.611 1.00 73.44 N ATOM 225 CA MET A 14 15.022 -16.773 5.061 1.00 22.02 C ATOM 226 C MET A 14 13.792 -17.515 5.574 1.00 22.30 C ATOM 227 O MET A 14 13.260 -17.194 6.637 1.00 61.40 O ATOM 228 CB MET A 14 14.958 -15.304 5.482 1.00 52.40 C ATOM 229 CG MET A 14 16.310 -14.608 5.471 1.00 75.45 C ATOM 230 SD MET A 14 16.211 -12.889 6.005 1.00 71.12 S ATOM 231 CE MET A 14 15.969 -12.060 4.436 1.00 74.35 C ATOM 0 H MET A 14 14.232 -16.866 3.121 1.00 73.44 H new ATOM 0 HA MET A 14 15.909 -17.231 5.499 1.00 22.02 H new ATOM 0 HB2 MET A 14 14.280 -14.773 4.814 1.00 52.40 H new ATOM 0 HB3 MET A 14 14.534 -15.240 6.484 1.00 52.40 H new ATOM 0 HG2 MET A 14 16.997 -15.148 6.122 1.00 75.45 H new ATOM 0 HG3 MET A 14 16.727 -14.648 4.465 1.00 75.45 H new ATOM 0 HE1 MET A 14 15.889 -10.985 4.601 1.00 74.35 H new ATOM 0 HE2 MET A 14 16.816 -12.265 3.782 1.00 74.35 H new ATOM 0 HE3 MET A 14 15.054 -12.424 3.969 1.00 74.35 H new ATOM 696 N SER A 42 33.866 -66.999 -13.006 1.00 64.12 N ATOM 697 CA SER A 42 32.695 -66.987 -13.875 1.00 0.35 C ATOM 698 C SER A 42 32.591 -68.288 -14.665 1.00 12.42 C ATOM 699 O SER A 42 33.489 -68.635 -15.432 1.00 21.34 O ATOM 700 CB SER A 42 32.758 -65.797 -14.835 1.00 22.24 C ATOM 701 OG SER A 42 33.626 -66.065 -15.923 1.00 34.54 O ATOM 0 HA SER A 42 31.809 -66.892 -13.248 1.00 0.35 H new ATOM 0 HB2 SER A 42 31.759 -65.574 -15.209 1.00 22.24 H new ATOM 0 HB3 SER A 42 33.103 -64.912 -14.300 1.00 22.24 H new ATOM 0 HG SER A 42 33.914 -67.001 -15.889 1.00 34.54 H new ATOM 707 N PHE A 43 31.488 -69.003 -14.472 1.00 14.02 N ATOM 708 CA PHE A 43 31.265 -70.266 -15.165 1.00 32.51 C ATOM 709 C PHE A 43 31.015 -70.034 -16.652 1.00 71.22 C ATOM 710 O PHE A 43 31.258 -70.915 -17.478 1.00 51.30 O ATOM 711 CB PHE A 43 30.078 -71.009 -14.547 1.00 25.32 C ATOM 712 CG PHE A 43 28.759 -70.331 -14.781 1.00 32.41 C ATOM 713 CD1 PHE A 43 28.004 -70.624 -15.905 1.00 64.25 C ATOM 714 CD2 PHE A 43 28.273 -69.401 -13.876 1.00 40.25 C ATOM 715 CE1 PHE A 43 26.789 -70.002 -16.124 1.00 23.42 C ATOM 716 CE2 PHE A 43 27.059 -68.776 -14.089 1.00 74.22 C ATOM 717 CZ PHE A 43 26.316 -69.076 -15.215 1.00 25.42 C ATOM 0 H PHE A 43 30.735 -68.729 -13.841 1.00 14.02 H new ATOM 0 HA PHE A 43 32.163 -70.875 -15.056 1.00 32.51 H new ATOM 0 HB2 PHE A 43 30.037 -72.018 -14.958 1.00 25.32 H new ATOM 0 HB3 PHE A 43 30.241 -71.109 -13.474 1.00 25.32 H new ATOM 0 HD1 PHE A 43 28.369 -71.347 -16.619 1.00 64.25 H new ATOM 0 HD2 PHE A 43 28.849 -69.162 -12.994 1.00 40.25 H new ATOM 0 HE1 PHE A 43 26.211 -70.240 -17.005 1.00 23.42 H new ATOM 0 HE2 PHE A 43 26.691 -68.053 -13.376 1.00 74.22 H new ATOM 0 HZ PHE A 43 25.368 -68.587 -15.384 1.00 25.42 H new ATOM 727 N ILE A 44 30.528 -68.844 -16.985 1.00 54.22 N ATOM 728 CA ILE A 44 30.245 -68.495 -18.372 1.00 61.31 C ATOM 729 C ILE A 44 31.471 -68.711 -19.254 1.00 35.04 C ATOM 730 O ILE A 44 31.348 -68.963 -20.452 1.00 21.33 O ATOM 731 CB ILE A 44 29.784 -67.032 -18.502 1.00 44.51 C ATOM 732 CG1 ILE A 44 30.919 -66.081 -18.116 1.00 43.43 C ATOM 733 CG2 ILE A 44 28.560 -66.783 -17.635 1.00 14.35 C ATOM 734 CD1 ILE A 44 30.562 -64.619 -18.273 1.00 4.04 C ATOM 0 H ILE A 44 30.321 -68.105 -16.313 1.00 54.22 H new ATOM 0 HA ILE A 44 29.441 -69.151 -18.705 1.00 61.31 H new ATOM 0 HB ILE A 44 29.513 -66.843 -19.541 1.00 44.51 H new ATOM 0 HG12 ILE A 44 31.203 -66.268 -17.080 1.00 43.43 H new ATOM 0 HG13 ILE A 44 31.792 -66.302 -18.730 1.00 43.43 H new ATOM 0 HG21 ILE A 44 28.246 -65.744 -17.738 1.00 14.35 H new ATOM 0 HG22 ILE A 44 27.750 -67.440 -17.952 1.00 14.35 H new ATOM 0 HG23 ILE A 44 28.805 -66.986 -16.593 1.00 14.35 H new ATOM 0 HD11 ILE A 44 31.413 -64.003 -17.982 1.00 4.04 H new ATOM 0 HD12 ILE A 44 30.307 -64.416 -19.313 1.00 4.04 H new ATOM 0 HD13 ILE A 44 29.709 -64.383 -17.637 1.00 4.04 H new ATOM 746 N GLU A 45 32.651 -68.612 -18.651 1.00 3.50 N ATOM 747 CA GLU A 45 33.899 -68.797 -19.382 1.00 43.00 C ATOM 748 C GLU A 45 33.945 -70.173 -20.041 1.00 12.24 C ATOM 749 O GLU A 45 34.622 -70.368 -21.050 1.00 3.50 O ATOM 750 CB GLU A 45 35.096 -68.629 -18.443 1.00 51.03 C ATOM 751 CG GLU A 45 35.440 -67.179 -18.149 1.00 52.52 C ATOM 752 CD GLU A 45 36.260 -66.538 -19.252 1.00 74.04 C ATOM 753 OE1 GLU A 45 36.698 -67.269 -20.166 1.00 12.25 O ATOM 754 OE2 GLU A 45 36.463 -65.307 -19.203 1.00 22.12 O ATOM 0 H GLU A 45 32.769 -68.405 -17.659 1.00 3.50 H new ATOM 0 HA GLU A 45 33.949 -68.038 -20.162 1.00 43.00 H new ATOM 0 HB2 GLU A 45 34.885 -69.141 -17.504 1.00 51.03 H new ATOM 0 HB3 GLU A 45 35.965 -69.117 -18.884 1.00 51.03 H new ATOM 0 HG2 GLU A 45 34.519 -66.612 -18.010 1.00 52.52 H new ATOM 0 HG3 GLU A 45 35.993 -67.124 -17.211 1.00 52.52 H new ATOM 761 N ASP A 46 33.220 -71.123 -19.462 1.00 34.44 N ATOM 762 CA ASP A 46 33.176 -72.481 -19.992 1.00 30.35 C ATOM 763 C ASP A 46 32.547 -72.502 -21.381 1.00 64.44 C ATOM 764 O ASP A 46 33.158 -72.971 -22.343 1.00 75.03 O ATOM 765 CB ASP A 46 32.390 -73.394 -19.049 1.00 63.40 C ATOM 766 CG ASP A 46 32.473 -74.853 -19.453 1.00 64.14 C ATOM 767 OD1 ASP A 46 32.989 -75.662 -18.654 1.00 31.42 O ATOM 768 OD2 ASP A 46 32.022 -75.186 -20.569 1.00 41.31 O ATOM 0 H ASP A 46 32.655 -70.978 -18.626 1.00 34.44 H new ATOM 0 HA ASP A 46 34.200 -72.847 -20.071 1.00 30.35 H new ATOM 0 HB2 ASP A 46 32.772 -73.279 -18.035 1.00 63.40 H new ATOM 0 HB3 ASP A 46 31.345 -73.083 -19.034 1.00 63.40 H new ATOM 773 N LEU A 47 31.324 -71.993 -21.480 1.00 25.04 N ATOM 774 CA LEU A 47 30.612 -71.954 -22.752 1.00 11.10 C ATOM 775 C LEU A 47 31.133 -70.824 -23.634 1.00 2.44 C ATOM 776 O LEU A 47 30.923 -70.821 -24.847 1.00 63.23 O ATOM 777 CB LEU A 47 29.111 -71.779 -22.513 1.00 61.23 C ATOM 778 CG LEU A 47 28.696 -70.530 -21.735 1.00 62.11 C ATOM 779 CD1 LEU A 47 28.487 -69.357 -22.680 1.00 73.34 C ATOM 780 CD2 LEU A 47 27.434 -70.799 -20.928 1.00 64.12 C ATOM 0 H LEU A 47 30.805 -71.601 -20.694 1.00 25.04 H new ATOM 0 HA LEU A 47 30.785 -72.900 -23.266 1.00 11.10 H new ATOM 0 HB2 LEU A 47 28.609 -71.763 -23.480 1.00 61.23 H new ATOM 0 HB3 LEU A 47 28.744 -72.655 -21.977 1.00 61.23 H new ATOM 0 HG LEU A 47 29.498 -70.274 -21.043 1.00 62.11 H new ATOM 0 HD11 LEU A 47 28.192 -68.477 -22.108 1.00 73.34 H new ATOM 0 HD12 LEU A 47 29.415 -69.149 -23.213 1.00 73.34 H new ATOM 0 HD13 LEU A 47 27.704 -69.603 -23.397 1.00 73.34 H new ATOM 0 HD21 LEU A 47 27.153 -69.899 -20.381 1.00 64.12 H new ATOM 0 HD22 LEU A 47 26.625 -71.081 -21.601 1.00 64.12 H new ATOM 0 HD23 LEU A 47 27.619 -71.610 -20.223 1.00 64.12 H new ATOM 792 N LEU A 48 31.815 -69.865 -23.016 1.00 63.41 N ATOM 793 CA LEU A 48 32.370 -68.730 -23.745 1.00 15.41 C ATOM 794 C LEU A 48 33.752 -69.060 -24.298 1.00 3.34 C ATOM 795 O LEU A 48 34.312 -68.303 -25.092 1.00 33.32 O ATOM 796 CB LEU A 48 32.451 -67.504 -22.833 1.00 24.20 C ATOM 797 CG LEU A 48 32.981 -66.223 -23.477 1.00 4.41 C ATOM 798 CD1 LEU A 48 32.156 -65.860 -24.702 1.00 1.24 C ATOM 799 CD2 LEU A 48 32.978 -65.080 -22.472 1.00 24.02 C ATOM 0 H LEU A 48 31.997 -69.851 -22.012 1.00 63.41 H new ATOM 0 HA LEU A 48 31.709 -68.509 -24.583 1.00 15.41 H new ATOM 0 HB2 LEU A 48 31.455 -67.303 -22.438 1.00 24.20 H new ATOM 0 HB3 LEU A 48 33.087 -67.750 -21.983 1.00 24.20 H new ATOM 0 HG LEU A 48 34.009 -66.398 -23.795 1.00 4.41 H new ATOM 0 HD11 LEU A 48 32.548 -64.945 -25.147 1.00 1.24 H new ATOM 0 HD12 LEU A 48 32.210 -66.670 -25.430 1.00 1.24 H new ATOM 0 HD13 LEU A 48 31.118 -65.704 -24.408 1.00 1.24 H new ATOM 0 HD21 LEU A 48 33.358 -64.176 -22.948 1.00 24.02 H new ATOM 0 HD22 LEU A 48 31.960 -64.905 -22.123 1.00 24.02 H new ATOM 0 HD23 LEU A 48 33.613 -65.339 -21.625 1.00 24.02 H new ATOM 811 N PHE A 49 34.298 -70.195 -23.874 1.00 34.10 N ATOM 812 CA PHE A 49 35.615 -70.626 -24.327 1.00 73.55 C ATOM 813 C PHE A 49 35.707 -70.583 -25.850 1.00 1.51 C ATOM 814 O PHE A 49 36.479 -69.808 -26.413 1.00 42.03 O ATOM 815 CB PHE A 49 35.911 -72.042 -23.828 1.00 21.10 C ATOM 816 CG PHE A 49 37.374 -72.381 -23.820 1.00 44.12 C ATOM 817 CD1 PHE A 49 38.034 -72.634 -22.628 1.00 41.04 C ATOM 818 CD2 PHE A 49 38.090 -72.446 -25.005 1.00 2.32 C ATOM 819 CE1 PHE A 49 39.381 -72.946 -22.618 1.00 35.43 C ATOM 820 CE2 PHE A 49 39.437 -72.758 -25.000 1.00 75.13 C ATOM 821 CZ PHE A 49 40.083 -73.008 -23.805 1.00 52.53 C ATOM 0 H PHE A 49 33.848 -70.833 -23.217 1.00 34.10 H new ATOM 0 HA PHE A 49 36.356 -69.940 -23.915 1.00 73.55 H new ATOM 0 HB2 PHE A 49 35.515 -72.153 -22.819 1.00 21.10 H new ATOM 0 HB3 PHE A 49 35.384 -72.758 -24.458 1.00 21.10 H new ATOM 0 HD1 PHE A 49 37.490 -72.587 -21.696 1.00 41.04 H new ATOM 0 HD2 PHE A 49 37.590 -72.251 -25.942 1.00 2.32 H new ATOM 0 HE1 PHE A 49 39.884 -73.141 -21.682 1.00 35.43 H new ATOM 0 HE2 PHE A 49 39.984 -72.806 -25.930 1.00 75.13 H new ATOM 0 HZ PHE A 49 41.135 -73.251 -23.799 1.00 52.53 H new ATOM 831 N ASN A 50 34.914 -71.421 -26.509 1.00 52.44 N ATOM 832 CA ASN A 50 34.906 -71.479 -27.967 1.00 3.04 C ATOM 833 C ASN A 50 33.585 -70.958 -28.525 1.00 25.10 C ATOM 834 O ASN A 50 33.522 -69.860 -29.079 1.00 23.41 O ATOM 835 CB ASN A 50 35.143 -72.914 -28.442 1.00 2.05 C ATOM 836 CG ASN A 50 35.081 -73.041 -29.951 1.00 73.14 C ATOM 837 OD1 ASN A 50 34.233 -73.753 -30.491 1.00 2.50 O ATOM 838 ND2 ASN A 50 35.981 -72.350 -30.641 1.00 12.21 N ATOM 0 H ASN A 50 34.269 -72.069 -26.057 1.00 52.44 H new ATOM 0 HA ASN A 50 35.711 -70.844 -28.336 1.00 3.04 H new ATOM 0 HB2 ASN A 50 36.118 -73.254 -28.091 1.00 2.05 H new ATOM 0 HB3 ASN A 50 34.397 -73.570 -27.994 1.00 2.05 H new ATOM 0 HD21 ASN A 50 35.988 -72.396 -31.660 1.00 12.21 H new ATOM 0 HD22 ASN A 50 36.665 -71.773 -30.152 1.00 12.21 H new ATOM 845 N LYS A 51 32.532 -71.753 -28.375 1.00 75.20 N ATOM 846 CA LYS A 51 31.211 -71.373 -28.862 1.00 34.52 C ATOM 847 C LYS A 51 30.119 -71.883 -27.926 1.00 72.14 C ATOM 848 O LYS A 51 29.308 -71.107 -27.421 1.00 5.45 O ATOM 849 CB LYS A 51 30.987 -71.924 -30.272 1.00 55.21 C ATOM 850 CG LYS A 51 31.367 -70.949 -31.373 1.00 21.00 C ATOM 851 CD LYS A 51 32.732 -71.273 -31.958 1.00 34.23 C ATOM 852 CE LYS A 51 33.253 -70.134 -32.821 1.00 20.53 C ATOM 853 NZ LYS A 51 32.263 -69.724 -33.854 1.00 50.25 N ATOM 0 H LYS A 51 32.567 -72.665 -27.920 1.00 75.20 H new ATOM 0 HA LYS A 51 31.161 -70.285 -28.892 1.00 34.52 H new ATOM 0 HB2 LYS A 51 31.567 -72.839 -30.392 1.00 55.21 H new ATOM 0 HB3 LYS A 51 29.937 -72.195 -30.385 1.00 55.21 H new ATOM 0 HG2 LYS A 51 30.616 -70.979 -32.162 1.00 21.00 H new ATOM 0 HG3 LYS A 51 31.372 -69.934 -30.976 1.00 21.00 H new ATOM 0 HD2 LYS A 51 33.437 -71.471 -31.151 1.00 34.23 H new ATOM 0 HD3 LYS A 51 32.667 -72.183 -32.555 1.00 34.23 H new ATOM 0 HE2 LYS A 51 33.493 -69.279 -32.188 1.00 20.53 H new ATOM 0 HE3 LYS A 51 34.179 -70.441 -33.307 1.00 20.53 H new ATOM 0 HZ1 LYS A 51 32.713 -69.069 -34.525 1.00 50.25 H new ATOM 0 HZ2 LYS A 51 31.925 -70.565 -34.364 1.00 50.25 H new ATOM 0 HZ3 LYS A 51 31.458 -69.251 -33.395 1.00 50.25 H new ATOM 897 N LEU A 54 24.872 -74.855 -27.178 1.00 61.20 N ATOM 898 CA LEU A 54 23.912 -75.688 -26.462 1.00 54.31 C ATOM 899 C LEU A 54 23.464 -75.013 -25.169 1.00 74.44 C ATOM 900 O LEU A 54 22.336 -75.205 -24.716 1.00 73.32 O ATOM 901 CB LEU A 54 24.523 -77.055 -26.152 1.00 44.00 C ATOM 902 CG LEU A 54 24.388 -78.115 -27.246 1.00 41.42 C ATOM 903 CD1 LEU A 54 24.921 -77.587 -28.569 1.00 53.32 C ATOM 904 CD2 LEU A 54 25.116 -79.390 -26.847 1.00 3.33 C ATOM 0 HA LEU A 54 23.039 -75.824 -27.101 1.00 54.31 H new ATOM 0 HB2 LEU A 54 25.583 -76.917 -25.937 1.00 44.00 H new ATOM 0 HB3 LEU A 54 24.061 -77.439 -25.243 1.00 44.00 H new ATOM 0 HG LEU A 54 23.331 -78.348 -27.370 1.00 41.42 H new ATOM 0 HD11 LEU A 54 24.817 -78.355 -29.336 1.00 53.32 H new ATOM 0 HD12 LEU A 54 24.356 -76.702 -28.862 1.00 53.32 H new ATOM 0 HD13 LEU A 54 25.973 -77.325 -28.459 1.00 53.32 H new ATOM 0 HD21 LEU A 54 25.009 -80.133 -27.638 1.00 3.33 H new ATOM 0 HD22 LEU A 54 26.173 -79.173 -26.694 1.00 3.33 H new ATOM 0 HD23 LEU A 54 24.688 -79.779 -25.923 1.00 3.33 H new ATOM 916 N ALA A 55 24.354 -74.221 -24.582 1.00 24.22 N ATOM 917 CA ALA A 55 24.049 -73.515 -23.344 1.00 3.12 C ATOM 918 C ALA A 55 22.775 -72.689 -23.483 1.00 2.32 C ATOM 919 O ALA A 55 21.990 -72.577 -22.541 1.00 23.52 O ATOM 920 CB ALA A 55 25.216 -72.625 -22.942 1.00 65.15 C ATOM 0 H ALA A 55 25.293 -74.052 -24.944 1.00 24.22 H new ATOM 0 HA ALA A 55 23.887 -74.257 -22.562 1.00 3.12 H new ATOM 0 HB1 ALA A 55 24.974 -72.104 -22.016 1.00 65.15 H new ATOM 0 HB2 ALA A 55 26.106 -73.237 -22.792 1.00 65.15 H new ATOM 0 HB3 ALA A 55 25.406 -71.896 -23.730 1.00 65.15 H new ATOM 926 N ASP A 56 22.576 -72.111 -24.662 1.00 42.22 N ATOM 927 CA ASP A 56 21.397 -71.295 -24.924 1.00 54.54 C ATOM 928 C ASP A 56 20.314 -72.112 -25.623 1.00 4.01 C ATOM 929 O ASP A 56 19.126 -71.812 -25.510 1.00 23.44 O ATOM 930 CB ASP A 56 21.769 -70.082 -25.779 1.00 72.02 C ATOM 931 CG ASP A 56 22.916 -69.287 -25.188 1.00 23.11 C ATOM 932 OD1 ASP A 56 22.986 -69.179 -23.945 1.00 73.25 O ATOM 933 OD2 ASP A 56 23.746 -68.774 -25.967 1.00 54.45 O ATOM 0 H ASP A 56 23.216 -72.193 -25.452 1.00 42.22 H new ATOM 0 HA ASP A 56 21.006 -70.949 -23.967 1.00 54.54 H new ATOM 0 HB2 ASP A 56 22.041 -70.416 -26.780 1.00 72.02 H new ATOM 0 HB3 ASP A 56 20.898 -69.435 -25.884 1.00 72.02 H new ATOM 938 N ALA A 57 20.734 -73.145 -26.346 1.00 45.10 N ATOM 939 CA ALA A 57 19.801 -74.006 -27.062 1.00 45.11 C ATOM 940 C ALA A 57 18.846 -74.701 -26.098 1.00 73.14 C ATOM 941 O ALA A 57 17.789 -75.187 -26.499 1.00 61.23 O ATOM 942 CB ALA A 57 20.560 -75.033 -27.889 1.00 71.42 C ATOM 0 H ALA A 57 21.714 -73.406 -26.451 1.00 45.10 H new ATOM 0 HA ALA A 57 19.209 -73.382 -27.732 1.00 45.11 H new ATOM 0 HB1 ALA A 57 19.851 -75.669 -28.419 1.00 71.42 H new ATOM 0 HB2 ALA A 57 21.197 -74.521 -28.610 1.00 71.42 H new ATOM 0 HB3 ALA A 57 21.177 -75.646 -27.231 1.00 71.42 H new ATOM 948 N GLY A 58 19.225 -74.745 -24.825 1.00 32.14 N ATOM 949 CA GLY A 58 18.390 -75.384 -23.824 1.00 2.21 C ATOM 950 C GLY A 58 17.085 -74.646 -23.600 1.00 42.24 C ATOM 951 O GLY A 58 16.155 -75.183 -23.000 1.00 34.34 O ATOM 0 H GLY A 58 20.095 -74.350 -24.468 1.00 32.14 H new ATOM 0 HA2 GLY A 58 18.177 -76.407 -24.133 1.00 2.21 H new ATOM 0 HA3 GLY A 58 18.937 -75.443 -22.883 1.00 2.21 H new ATOM 955 N PHE A 59 17.016 -73.410 -24.083 1.00 41.33 N ATOM 956 CA PHE A 59 15.816 -72.595 -23.931 1.00 22.24 C ATOM 957 C PHE A 59 14.591 -73.324 -24.476 1.00 23.05 C ATOM 958 O PHE A 59 13.466 -73.076 -24.045 1.00 13.43 O ATOM 959 CB PHE A 59 15.988 -71.256 -24.650 1.00 4.32 C ATOM 960 CG PHE A 59 15.762 -71.338 -26.132 1.00 45.14 C ATOM 961 CD1 PHE A 59 14.789 -70.563 -26.742 1.00 43.13 C ATOM 962 CD2 PHE A 59 16.523 -72.191 -26.916 1.00 40.31 C ATOM 963 CE1 PHE A 59 14.579 -70.636 -28.107 1.00 1.25 C ATOM 964 CE2 PHE A 59 16.318 -72.268 -28.281 1.00 13.43 C ATOM 965 CZ PHE A 59 15.344 -71.490 -28.876 1.00 73.25 C ATOM 0 H PHE A 59 17.777 -72.951 -24.583 1.00 41.33 H new ATOM 0 HA PHE A 59 15.665 -72.411 -22.867 1.00 22.24 H new ATOM 0 HB2 PHE A 59 15.293 -70.532 -24.224 1.00 4.32 H new ATOM 0 HB3 PHE A 59 16.994 -70.880 -24.464 1.00 4.32 H new ATOM 0 HD1 PHE A 59 14.187 -69.894 -26.145 1.00 43.13 H new ATOM 0 HD2 PHE A 59 17.285 -72.802 -26.455 1.00 40.31 H new ATOM 0 HE1 PHE A 59 13.818 -70.026 -28.571 1.00 1.25 H new ATOM 0 HE2 PHE A 59 16.918 -72.935 -28.881 1.00 13.43 H new ATOM 0 HZ PHE A 59 15.181 -71.550 -29.942 1.00 73.25 H new ATOM 975 N MET A 60 14.820 -74.224 -25.426 1.00 61.21 N ATOM 976 CA MET A 60 13.736 -74.990 -26.030 1.00 13.11 C ATOM 977 C MET A 60 12.919 -75.711 -24.962 1.00 40.31 C ATOM 978 O MET A 60 11.726 -75.958 -25.140 1.00 21.02 O ATOM 979 CB MET A 60 14.294 -76.002 -27.032 1.00 20.53 C ATOM 980 CG MET A 60 15.167 -77.070 -26.394 1.00 25.45 C ATOM 981 SD MET A 60 14.274 -78.606 -26.086 1.00 12.15 S ATOM 982 CE MET A 60 15.049 -79.694 -27.278 1.00 63.03 C ATOM 0 H MET A 60 15.746 -74.441 -25.794 1.00 61.21 H new ATOM 0 HA MET A 60 13.081 -74.294 -26.555 1.00 13.11 H new ATOM 0 HB2 MET A 60 13.465 -76.484 -27.550 1.00 20.53 H new ATOM 0 HB3 MET A 60 14.875 -75.472 -27.786 1.00 20.53 H new ATOM 0 HG2 MET A 60 16.018 -77.273 -27.044 1.00 25.45 H new ATOM 0 HG3 MET A 60 15.567 -76.692 -25.453 1.00 25.45 H new ATOM 0 HE1 MET A 60 14.602 -80.686 -27.209 1.00 63.03 H new ATOM 0 HE2 MET A 60 14.901 -79.298 -28.283 1.00 63.03 H new ATOM 0 HE3 MET A 60 16.117 -79.762 -27.069 1.00 63.03 H new ATOM 992 N LYS A 61 13.569 -76.046 -23.853 1.00 32.13 N ATOM 993 CA LYS A 61 12.903 -76.738 -22.755 1.00 43.12 C ATOM 994 C LYS A 61 11.668 -75.969 -22.296 1.00 44.04 C ATOM 995 O LYS A 61 10.691 -76.562 -21.843 1.00 34.55 O ATOM 996 CB LYS A 61 13.868 -76.922 -21.581 1.00 51.44 C ATOM 997 CG LYS A 61 13.399 -77.947 -20.564 1.00 24.41 C ATOM 998 CD LYS A 61 14.183 -77.844 -19.266 1.00 63.14 C ATOM 999 CE LYS A 61 13.537 -76.863 -18.301 1.00 54.41 C ATOM 1000 NZ LYS A 61 13.952 -75.459 -18.576 1.00 21.21 N ATOM 0 H LYS A 61 14.557 -75.850 -23.690 1.00 32.13 H new ATOM 0 HA LYS A 61 12.587 -77.717 -23.114 1.00 43.12 H new ATOM 0 HB2 LYS A 61 14.842 -77.224 -21.966 1.00 51.44 H new ATOM 0 HB3 LYS A 61 14.006 -75.963 -21.081 1.00 51.44 H new ATOM 0 HG2 LYS A 61 12.338 -77.801 -20.362 1.00 24.41 H new ATOM 0 HG3 LYS A 61 13.510 -78.949 -20.978 1.00 24.41 H new ATOM 0 HD2 LYS A 61 14.246 -78.827 -18.799 1.00 63.14 H new ATOM 0 HD3 LYS A 61 15.203 -77.527 -19.480 1.00 63.14 H new ATOM 0 HE2 LYS A 61 12.452 -76.942 -18.375 1.00 54.41 H new ATOM 0 HE3 LYS A 61 13.807 -77.128 -17.279 1.00 54.41 H new ATOM 0 HZ1 LYS A 61 13.944 -74.915 -17.690 1.00 21.21 H new ATOM 0 HZ2 LYS A 61 14.911 -75.453 -18.977 1.00 21.21 H new ATOM 0 HZ3 LYS A 61 13.291 -75.028 -19.253 1.00 21.21 H new ATOM 1014 N GLN A 62 11.721 -74.647 -22.420 1.00 13.45 N ATOM 1015 CA GLN A 62 10.605 -73.798 -22.018 1.00 2.22 C ATOM 1016 C GLN A 62 9.358 -74.115 -22.836 1.00 51.43 C ATOM 1017 O GLN A 62 8.234 -73.918 -22.374 1.00 74.23 O ATOM 1018 CB GLN A 62 10.975 -72.323 -22.180 1.00 42.52 C ATOM 1019 CG GLN A 62 10.228 -71.400 -21.231 1.00 55.23 C ATOM 1020 CD GLN A 62 10.911 -71.269 -19.885 1.00 5.03 C ATOM 1021 OE1 GLN A 62 11.121 -72.259 -19.183 1.00 15.11 O ATOM 1022 NE2 GLN A 62 11.265 -70.043 -19.516 1.00 73.04 N ATOM 0 H GLN A 62 12.523 -74.141 -22.795 1.00 13.45 H new ATOM 0 HA GLN A 62 10.389 -73.998 -20.968 1.00 2.22 H new ATOM 0 HB2 GLN A 62 12.047 -72.206 -22.019 1.00 42.52 H new ATOM 0 HB3 GLN A 62 10.772 -72.017 -23.206 1.00 42.52 H new ATOM 0 HG2 GLN A 62 10.138 -70.414 -21.686 1.00 55.23 H new ATOM 0 HG3 GLN A 62 9.216 -71.777 -21.085 1.00 55.23 H new ATOM 0 HE21 GLN A 62 11.072 -69.250 -20.128 1.00 73.04 H new ATOM 0 HE22 GLN A 62 11.730 -69.894 -18.620 1.00 73.04 H new ATOM 1031 N TYR A 63 9.564 -74.605 -24.054 1.00 10.15 N ATOM 1032 CA TYR A 63 8.456 -74.946 -24.938 1.00 30.23 C ATOM 1033 C TYR A 63 7.461 -75.865 -24.235 1.00 0.42 C ATOM 1034 O TYR A 63 6.250 -75.734 -24.406 1.00 52.12 O ATOM 1035 CB TYR A 63 8.978 -75.619 -26.208 1.00 45.12 C ATOM 1036 CG TYR A 63 7.977 -75.635 -27.341 1.00 11.42 C ATOM 1037 CD1 TYR A 63 7.849 -74.547 -28.196 1.00 41.11 C ATOM 1038 CD2 TYR A 63 7.158 -76.736 -27.555 1.00 71.22 C ATOM 1039 CE1 TYR A 63 6.935 -74.556 -29.232 1.00 31.31 C ATOM 1040 CE2 TYR A 63 6.242 -76.755 -28.589 1.00 41.12 C ATOM 1041 CZ TYR A 63 6.134 -75.663 -29.425 1.00 2.34 C ATOM 1042 OH TYR A 63 5.222 -75.677 -30.455 1.00 1.01 O ATOM 0 H TYR A 63 10.488 -74.775 -24.451 1.00 10.15 H new ATOM 0 HA TYR A 63 7.943 -74.023 -25.208 1.00 30.23 H new ATOM 0 HB2 TYR A 63 9.879 -75.103 -26.538 1.00 45.12 H new ATOM 0 HB3 TYR A 63 9.265 -76.644 -25.974 1.00 45.12 H new ATOM 0 HD1 TYR A 63 8.475 -73.679 -28.048 1.00 41.11 H new ATOM 0 HD2 TYR A 63 7.239 -77.592 -26.902 1.00 71.22 H new ATOM 0 HE1 TYR A 63 6.848 -73.702 -29.887 1.00 31.31 H new ATOM 0 HE2 TYR A 63 5.614 -77.620 -28.742 1.00 41.12 H new ATOM 0 HH TYR A 63 4.739 -76.530 -30.453 1.00 1.01 H new ATOM 1052 N GLY A 64 7.983 -76.795 -23.441 1.00 70.11 N ATOM 1053 CA GLY A 64 7.128 -77.722 -22.723 1.00 21.11 C ATOM 1054 C GLY A 64 6.246 -78.535 -23.650 1.00 44.11 C ATOM 1055 O GLY A 64 6.743 -79.313 -24.464 1.00 54.22 O ATOM 0 H GLY A 64 8.982 -76.923 -23.282 1.00 70.11 H new ATOM 0 HA2 GLY A 64 7.746 -78.397 -22.130 1.00 21.11 H new ATOM 0 HA3 GLY A 64 6.502 -77.167 -22.025 1.00 21.11 H new