USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.581 X(o=-0.58,f=-0.87) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.23 X(o=-0.23,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 131:sc= -0.148 (180deg=-0.541) USER MOD Single : A 62 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.25) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 1.443 -7.006 1.246 1.00 15.30 N ATOM 92 CA GLU A 6 2.371 -8.109 1.466 1.00 14.32 C ATOM 93 C GLU A 6 3.771 -7.588 1.777 1.00 12.32 C ATOM 94 O GLU A 6 4.740 -7.943 1.107 1.00 45.31 O ATOM 95 CB GLU A 6 2.415 -9.020 0.238 1.00 33.31 C ATOM 96 CG GLU A 6 2.702 -10.475 0.570 1.00 52.01 C ATOM 97 CD GLU A 6 3.951 -10.994 -0.115 1.00 3.12 C ATOM 98 OE1 GLU A 6 3.927 -11.150 -1.354 1.00 33.33 O ATOM 99 OE2 GLU A 6 4.953 -11.244 0.587 1.00 1.34 O ATOM 0 HA GLU A 6 2.017 -8.683 2.323 1.00 14.32 H new ATOM 0 HB2 GLU A 6 1.461 -8.957 -0.285 1.00 33.31 H new ATOM 0 HB3 GLU A 6 3.180 -8.655 -0.448 1.00 33.31 H new ATOM 0 HG2 GLU A 6 2.813 -10.583 1.649 1.00 52.01 H new ATOM 0 HG3 GLU A 6 1.849 -11.086 0.274 1.00 52.01 H new ATOM 106 N VAL A 7 3.868 -6.743 2.799 1.00 41.44 N ATOM 107 CA VAL A 7 5.149 -6.172 3.200 1.00 74.43 C ATOM 108 C VAL A 7 6.205 -7.258 3.368 1.00 22.43 C ATOM 109 O VAL A 7 7.390 -7.030 3.125 1.00 3.13 O ATOM 110 CB VAL A 7 5.024 -5.384 4.517 1.00 51.11 C ATOM 111 CG1 VAL A 7 6.365 -4.782 4.908 1.00 21.44 C ATOM 112 CG2 VAL A 7 3.962 -4.302 4.391 1.00 35.45 C ATOM 0 H VAL A 7 3.075 -6.439 3.364 1.00 41.44 H new ATOM 0 HA VAL A 7 5.455 -5.491 2.406 1.00 74.43 H new ATOM 0 HB VAL A 7 4.718 -6.072 5.305 1.00 51.11 H new ATOM 0 HG11 VAL A 7 6.257 -4.229 5.841 1.00 21.44 H new ATOM 0 HG12 VAL A 7 7.097 -5.579 5.041 1.00 21.44 H new ATOM 0 HG13 VAL A 7 6.703 -4.106 4.123 1.00 21.44 H new ATOM 0 HG21 VAL A 7 3.887 -3.755 5.331 1.00 35.45 H new ATOM 0 HG22 VAL A 7 4.237 -3.614 3.591 1.00 35.45 H new ATOM 0 HG23 VAL A 7 3.001 -4.761 4.160 1.00 35.45 H new ATOM 122 N PHE A 8 5.768 -8.442 3.786 1.00 51.12 N ATOM 123 CA PHE A 8 6.676 -9.565 3.988 1.00 41.33 C ATOM 124 C PHE A 8 7.530 -9.804 2.746 1.00 75.14 C ATOM 125 O PHE A 8 8.663 -10.274 2.839 1.00 1.45 O ATOM 126 CB PHE A 8 5.888 -10.831 4.330 1.00 12.54 C ATOM 127 CG PHE A 8 6.602 -11.741 5.288 1.00 42.11 C ATOM 128 CD1 PHE A 8 6.681 -11.427 6.635 1.00 4.40 C ATOM 129 CD2 PHE A 8 7.195 -12.911 4.841 1.00 41.43 C ATOM 130 CE1 PHE A 8 7.338 -12.262 7.519 1.00 72.30 C ATOM 131 CE2 PHE A 8 7.852 -13.750 5.720 1.00 64.30 C ATOM 132 CZ PHE A 8 7.925 -13.425 7.060 1.00 31.25 C ATOM 0 H PHE A 8 4.790 -8.648 3.991 1.00 51.12 H new ATOM 0 HA PHE A 8 7.336 -9.321 4.820 1.00 41.33 H new ATOM 0 HB2 PHE A 8 4.927 -10.547 4.759 1.00 12.54 H new ATOM 0 HB3 PHE A 8 5.677 -11.378 3.411 1.00 12.54 H new ATOM 0 HD1 PHE A 8 6.224 -10.519 6.999 1.00 4.40 H new ATOM 0 HD2 PHE A 8 7.143 -13.170 3.794 1.00 41.43 H new ATOM 0 HE1 PHE A 8 7.392 -12.006 8.567 1.00 72.30 H new ATOM 0 HE2 PHE A 8 8.308 -14.660 5.359 1.00 64.30 H new ATOM 0 HZ PHE A 8 8.440 -14.079 7.748 1.00 31.25 H new ATOM 142 N ALA A 9 6.975 -9.478 1.583 1.00 63.25 N ATOM 143 CA ALA A 9 7.685 -9.656 0.322 1.00 51.12 C ATOM 144 C ALA A 9 9.031 -8.941 0.344 1.00 4.31 C ATOM 145 O ALA A 9 9.961 -9.328 -0.363 1.00 41.44 O ATOM 146 CB ALA A 9 6.837 -9.152 -0.837 1.00 33.42 C ATOM 0 H ALA A 9 6.037 -9.090 1.488 1.00 63.25 H new ATOM 0 HA ALA A 9 7.871 -10.721 0.186 1.00 51.12 H new ATOM 0 HB1 ALA A 9 7.379 -9.291 -1.772 1.00 33.42 H new ATOM 0 HB2 ALA A 9 5.902 -9.711 -0.873 1.00 33.42 H new ATOM 0 HB3 ALA A 9 6.622 -8.093 -0.697 1.00 33.42 H new ATOM 152 N GLN A 10 9.128 -7.896 1.160 1.00 11.01 N ATOM 153 CA GLN A 10 10.361 -7.126 1.272 1.00 22.34 C ATOM 154 C GLN A 10 11.546 -8.038 1.576 1.00 12.41 C ATOM 155 O GLN A 10 12.682 -7.741 1.205 1.00 34.11 O ATOM 156 CB GLN A 10 10.227 -6.064 2.365 1.00 54.03 C ATOM 157 CG GLN A 10 9.540 -4.792 1.895 1.00 53.11 C ATOM 158 CD GLN A 10 9.961 -3.573 2.691 1.00 3.31 C ATOM 159 OE1 GLN A 10 10.608 -2.667 2.165 1.00 42.40 O ATOM 160 NE2 GLN A 10 9.596 -3.543 3.967 1.00 20.44 N ATOM 0 H GLN A 10 8.368 -7.563 1.753 1.00 11.01 H new ATOM 0 HA GLN A 10 10.540 -6.633 0.316 1.00 22.34 H new ATOM 0 HB2 GLN A 10 9.666 -6.483 3.200 1.00 54.03 H new ATOM 0 HB3 GLN A 10 11.219 -5.814 2.741 1.00 54.03 H new ATOM 0 HG2 GLN A 10 9.767 -4.629 0.841 1.00 53.11 H new ATOM 0 HG3 GLN A 10 8.460 -4.917 1.973 1.00 53.11 H new ATOM 0 HE21 GLN A 10 9.060 -4.316 4.362 1.00 20.44 H new ATOM 0 HE22 GLN A 10 9.851 -2.747 4.552 1.00 20.44 H new ATOM 169 N VAL A 11 11.273 -9.148 2.254 1.00 63.22 N ATOM 170 CA VAL A 11 12.316 -10.104 2.607 1.00 45.30 C ATOM 171 C VAL A 11 13.122 -10.517 1.380 1.00 13.31 C ATOM 172 O VAL A 11 14.301 -10.855 1.482 1.00 1.24 O ATOM 173 CB VAL A 11 11.724 -11.363 3.266 1.00 20.24 C ATOM 174 CG1 VAL A 11 10.948 -10.994 4.521 1.00 34.23 C ATOM 175 CG2 VAL A 11 10.838 -12.113 2.283 1.00 43.34 C ATOM 0 H VAL A 11 10.339 -9.408 2.570 1.00 63.22 H new ATOM 0 HA VAL A 11 12.974 -9.605 3.319 1.00 45.30 H new ATOM 0 HB VAL A 11 12.544 -12.020 3.555 1.00 20.24 H new ATOM 0 HG11 VAL A 11 10.537 -11.897 4.973 1.00 34.23 H new ATOM 0 HG12 VAL A 11 11.615 -10.504 5.230 1.00 34.23 H new ATOM 0 HG13 VAL A 11 10.135 -10.316 4.260 1.00 34.23 H new ATOM 0 HG21 VAL A 11 10.428 -13.000 2.766 1.00 43.34 H new ATOM 0 HG22 VAL A 11 10.022 -11.466 1.961 1.00 43.34 H new ATOM 0 HG23 VAL A 11 11.428 -12.412 1.416 1.00 43.34 H new ATOM 185 N LYS A 12 12.477 -10.487 0.219 1.00 40.34 N ATOM 186 CA LYS A 12 13.132 -10.856 -1.030 1.00 63.05 C ATOM 187 C LYS A 12 14.388 -10.019 -1.255 1.00 14.15 C ATOM 188 O LYS A 12 15.323 -10.455 -1.925 1.00 21.14 O ATOM 189 CB LYS A 12 12.170 -10.677 -2.207 1.00 64.22 C ATOM 190 CG LYS A 12 11.921 -9.224 -2.573 1.00 74.42 C ATOM 191 CD LYS A 12 12.849 -8.761 -3.683 1.00 61.33 C ATOM 192 CE LYS A 12 12.242 -7.613 -4.475 1.00 21.11 C ATOM 193 NZ LYS A 12 12.278 -6.334 -3.713 1.00 44.03 N ATOM 0 H LYS A 12 11.500 -10.211 0.117 1.00 40.34 H new ATOM 0 HA LYS A 12 13.423 -11.904 -0.962 1.00 63.05 H new ATOM 0 HB2 LYS A 12 12.571 -11.198 -3.076 1.00 64.22 H new ATOM 0 HB3 LYS A 12 11.219 -11.150 -1.963 1.00 64.22 H new ATOM 0 HG2 LYS A 12 10.885 -9.100 -2.888 1.00 74.42 H new ATOM 0 HG3 LYS A 12 12.064 -8.597 -1.693 1.00 74.42 H new ATOM 0 HD2 LYS A 12 13.801 -8.446 -3.255 1.00 61.33 H new ATOM 0 HD3 LYS A 12 13.061 -9.594 -4.353 1.00 61.33 H new ATOM 0 HE2 LYS A 12 12.784 -7.492 -5.413 1.00 21.11 H new ATOM 0 HE3 LYS A 12 11.210 -7.854 -4.732 1.00 21.11 H new ATOM 0 HZ1 LYS A 12 11.855 -5.576 -4.286 1.00 44.03 H new ATOM 0 HZ2 LYS A 12 11.740 -6.441 -2.830 1.00 44.03 H new ATOM 0 HZ3 LYS A 12 13.264 -6.090 -3.490 1.00 44.03 H new ATOM 207 N GLN A 13 14.400 -8.816 -0.688 1.00 64.44 N ATOM 208 CA GLN A 13 15.542 -7.920 -0.827 1.00 12.33 C ATOM 209 C GLN A 13 16.829 -8.605 -0.380 1.00 43.43 C ATOM 210 O GLN A 13 17.917 -8.268 -0.847 1.00 51.34 O ATOM 211 CB GLN A 13 15.318 -6.646 -0.010 1.00 42.20 C ATOM 212 CG GLN A 13 15.443 -6.855 1.490 1.00 24.25 C ATOM 213 CD GLN A 13 14.591 -5.888 2.288 1.00 41.32 C ATOM 214 OE1 GLN A 13 13.866 -6.287 3.200 1.00 41.05 O ATOM 215 NE2 GLN A 13 14.674 -4.607 1.948 1.00 11.31 N ATOM 0 H GLN A 13 13.634 -8.441 -0.129 1.00 64.44 H new ATOM 0 HA GLN A 13 15.640 -7.656 -1.880 1.00 12.33 H new ATOM 0 HB2 GLN A 13 16.039 -5.891 -0.325 1.00 42.20 H new ATOM 0 HB3 GLN A 13 14.326 -6.252 -0.232 1.00 42.20 H new ATOM 0 HG2 GLN A 13 15.153 -7.877 1.736 1.00 24.25 H new ATOM 0 HG3 GLN A 13 16.487 -6.741 1.783 1.00 24.25 H new ATOM 0 HE21 GLN A 13 15.288 -4.320 1.186 1.00 11.31 H new ATOM 0 HE22 GLN A 13 14.124 -3.910 2.449 1.00 11.31 H new ATOM 224 N MET A 14 16.698 -9.567 0.527 1.00 60.03 N ATOM 225 CA MET A 14 17.852 -10.300 1.035 1.00 13.34 C ATOM 226 C MET A 14 18.220 -11.449 0.103 1.00 44.15 C ATOM 227 O MET A 14 17.531 -12.468 0.055 1.00 50.01 O ATOM 228 CB MET A 14 17.563 -10.839 2.438 1.00 52.52 C ATOM 229 CG MET A 14 18.797 -10.929 3.320 1.00 22.13 C ATOM 230 SD MET A 14 18.478 -11.783 4.876 1.00 71.43 S ATOM 231 CE MET A 14 19.303 -10.696 6.035 1.00 2.20 C ATOM 0 H MET A 14 15.805 -9.857 0.925 1.00 60.03 H new ATOM 0 HA MET A 14 18.695 -9.611 1.084 1.00 13.34 H new ATOM 0 HB2 MET A 14 16.827 -10.196 2.921 1.00 52.52 H new ATOM 0 HB3 MET A 14 17.114 -11.829 2.353 1.00 52.52 H new ATOM 0 HG2 MET A 14 19.588 -11.450 2.780 1.00 22.13 H new ATOM 0 HG3 MET A 14 19.163 -9.924 3.530 1.00 22.13 H new ATOM 0 HE1 MET A 14 19.194 -11.091 7.045 1.00 2.20 H new ATOM 0 HE2 MET A 14 20.361 -10.631 5.783 1.00 2.20 H new ATOM 0 HE3 MET A 14 18.856 -9.703 5.984 1.00 2.20 H new ATOM 696 N SER A 42 32.465 -68.039 -15.200 1.00 52.50 N ATOM 697 CA SER A 42 32.326 -69.345 -14.567 1.00 52.12 C ATOM 698 C SER A 42 32.784 -70.456 -15.508 1.00 1.55 C ATOM 699 O SER A 42 32.295 -70.575 -16.631 1.00 35.22 O ATOM 700 CB SER A 42 30.873 -69.581 -14.151 1.00 32.24 C ATOM 701 OG SER A 42 30.559 -68.868 -12.967 1.00 41.42 O ATOM 0 HA SER A 42 32.958 -69.360 -13.679 1.00 52.12 H new ATOM 0 HB2 SER A 42 30.206 -69.269 -14.955 1.00 32.24 H new ATOM 0 HB3 SER A 42 30.705 -70.646 -13.993 1.00 32.24 H new ATOM 0 HG SER A 42 29.624 -69.034 -12.723 1.00 41.42 H new ATOM 707 N PHE A 43 33.728 -71.266 -15.040 1.00 35.22 N ATOM 708 CA PHE A 43 34.254 -72.367 -15.838 1.00 61.20 C ATOM 709 C PHE A 43 33.248 -73.512 -15.917 1.00 12.50 C ATOM 710 O PHE A 43 33.228 -74.269 -16.888 1.00 25.14 O ATOM 711 CB PHE A 43 35.571 -72.871 -15.244 1.00 61.23 C ATOM 712 CG PHE A 43 36.281 -73.865 -16.119 1.00 3.15 C ATOM 713 CD1 PHE A 43 36.613 -73.545 -17.425 1.00 63.31 C ATOM 714 CD2 PHE A 43 36.616 -75.119 -15.634 1.00 3.03 C ATOM 715 CE1 PHE A 43 37.267 -74.457 -18.232 1.00 62.32 C ATOM 716 CE2 PHE A 43 37.271 -76.035 -16.436 1.00 15.22 C ATOM 717 CZ PHE A 43 37.595 -75.704 -17.737 1.00 62.00 C ATOM 0 H PHE A 43 34.144 -71.181 -14.113 1.00 35.22 H new ATOM 0 HA PHE A 43 34.436 -71.997 -16.847 1.00 61.20 H new ATOM 0 HB2 PHE A 43 36.229 -72.021 -15.066 1.00 61.23 H new ATOM 0 HB3 PHE A 43 35.372 -73.329 -14.275 1.00 61.23 H new ATOM 0 HD1 PHE A 43 36.358 -72.572 -17.817 1.00 63.31 H new ATOM 0 HD2 PHE A 43 36.363 -75.384 -14.618 1.00 3.03 H new ATOM 0 HE1 PHE A 43 37.521 -74.195 -19.248 1.00 62.32 H new ATOM 0 HE2 PHE A 43 37.529 -77.008 -16.046 1.00 15.22 H new ATOM 0 HZ PHE A 43 38.104 -76.419 -18.366 1.00 62.00 H new ATOM 727 N ILE A 44 32.414 -73.630 -14.889 1.00 64.40 N ATOM 728 CA ILE A 44 31.405 -74.681 -14.842 1.00 24.31 C ATOM 729 C ILE A 44 30.431 -74.560 -16.008 1.00 71.45 C ATOM 730 O ILE A 44 30.145 -75.541 -16.695 1.00 12.04 O ATOM 731 CB ILE A 44 30.614 -74.643 -13.521 1.00 25.51 C ATOM 732 CG1 ILE A 44 31.564 -74.781 -12.329 1.00 13.13 C ATOM 733 CG2 ILE A 44 29.566 -75.746 -13.500 1.00 12.53 C ATOM 734 CD1 ILE A 44 30.866 -74.703 -10.989 1.00 1.52 C ATOM 0 H ILE A 44 32.417 -73.011 -14.078 1.00 64.40 H new ATOM 0 HA ILE A 44 31.935 -75.631 -14.912 1.00 24.31 H new ATOM 0 HB ILE A 44 30.104 -73.682 -13.447 1.00 25.51 H new ATOM 0 HG12 ILE A 44 32.089 -75.733 -12.401 1.00 13.13 H new ATOM 0 HG13 ILE A 44 32.318 -73.996 -12.383 1.00 13.13 H new ATOM 0 HG21 ILE A 44 29.015 -75.707 -12.560 1.00 12.53 H new ATOM 0 HG22 ILE A 44 28.875 -75.607 -14.332 1.00 12.53 H new ATOM 0 HG23 ILE A 44 30.056 -76.715 -13.593 1.00 12.53 H new ATOM 0 HD11 ILE A 44 31.600 -74.808 -10.190 1.00 1.52 H new ATOM 0 HD12 ILE A 44 30.364 -73.740 -10.896 1.00 1.52 H new ATOM 0 HD13 ILE A 44 30.131 -75.504 -10.914 1.00 1.52 H new ATOM 746 N GLU A 45 29.926 -73.350 -16.228 1.00 32.42 N ATOM 747 CA GLU A 45 28.984 -73.102 -17.313 1.00 11.43 C ATOM 748 C GLU A 45 29.644 -73.331 -18.669 1.00 51.44 C ATOM 749 O GLU A 45 28.965 -73.453 -19.689 1.00 40.02 O ATOM 750 CB GLU A 45 28.443 -71.673 -17.231 1.00 4.50 C ATOM 751 CG GLU A 45 27.131 -71.475 -17.971 1.00 11.14 C ATOM 752 CD GLU A 45 26.614 -70.053 -17.872 1.00 10.20 C ATOM 753 OE1 GLU A 45 26.492 -69.544 -16.738 1.00 32.01 O ATOM 754 OE2 GLU A 45 26.332 -69.449 -18.928 1.00 14.02 O ATOM 0 H GLU A 45 30.153 -72.527 -15.670 1.00 32.42 H new ATOM 0 HA GLU A 45 28.156 -73.803 -17.209 1.00 11.43 H new ATOM 0 HB2 GLU A 45 28.303 -71.406 -16.183 1.00 4.50 H new ATOM 0 HB3 GLU A 45 29.187 -70.988 -17.638 1.00 4.50 H new ATOM 0 HG2 GLU A 45 27.267 -71.736 -19.021 1.00 11.14 H new ATOM 0 HG3 GLU A 45 26.384 -72.158 -17.567 1.00 11.14 H new ATOM 761 N ASP A 46 30.971 -73.387 -18.673 1.00 1.31 N ATOM 762 CA ASP A 46 31.724 -73.601 -19.903 1.00 61.32 C ATOM 763 C ASP A 46 31.853 -75.090 -20.209 1.00 34.30 C ATOM 764 O ASP A 46 31.838 -75.500 -21.370 1.00 61.15 O ATOM 765 CB ASP A 46 33.112 -72.969 -19.794 1.00 3.24 C ATOM 766 CG ASP A 46 33.658 -72.532 -21.139 1.00 74.52 C ATOM 767 OD1 ASP A 46 34.656 -71.782 -21.160 1.00 71.13 O ATOM 768 OD2 ASP A 46 33.087 -72.942 -22.171 1.00 73.13 O ATOM 0 H ASP A 46 31.548 -73.287 -17.838 1.00 1.31 H new ATOM 0 HA ASP A 46 31.180 -73.126 -20.719 1.00 61.32 H new ATOM 0 HB2 ASP A 46 33.064 -72.108 -19.128 1.00 3.24 H new ATOM 0 HB3 ASP A 46 33.799 -73.684 -19.342 1.00 3.24 H new ATOM 773 N LEU A 47 31.979 -75.895 -19.160 1.00 64.50 N ATOM 774 CA LEU A 47 32.112 -77.340 -19.316 1.00 12.12 C ATOM 775 C LEU A 47 30.970 -77.904 -20.155 1.00 34.03 C ATOM 776 O LEU A 47 31.131 -78.911 -20.846 1.00 40.30 O ATOM 777 CB LEU A 47 32.138 -78.020 -17.946 1.00 31.20 C ATOM 778 CG LEU A 47 30.776 -78.327 -17.323 1.00 74.30 C ATOM 779 CD1 LEU A 47 30.303 -79.714 -17.730 1.00 61.41 C ATOM 780 CD2 LEU A 47 30.843 -78.208 -15.807 1.00 62.35 C ATOM 0 H LEU A 47 31.992 -75.572 -18.192 1.00 64.50 H new ATOM 0 HA LEU A 47 33.051 -77.541 -19.832 1.00 12.12 H new ATOM 0 HB2 LEU A 47 32.692 -78.954 -18.037 1.00 31.20 H new ATOM 0 HB3 LEU A 47 32.695 -77.384 -17.258 1.00 31.20 H new ATOM 0 HG LEU A 47 30.056 -77.597 -17.693 1.00 74.30 H new ATOM 0 HD11 LEU A 47 29.332 -79.915 -17.277 1.00 61.41 H new ATOM 0 HD12 LEU A 47 30.215 -79.764 -18.815 1.00 61.41 H new ATOM 0 HD13 LEU A 47 31.023 -80.458 -17.390 1.00 61.41 H new ATOM 0 HD21 LEU A 47 29.865 -78.430 -15.381 1.00 62.35 H new ATOM 0 HD22 LEU A 47 31.577 -78.914 -15.419 1.00 62.35 H new ATOM 0 HD23 LEU A 47 31.136 -77.194 -15.534 1.00 62.35 H new ATOM 792 N LEU A 48 29.816 -77.248 -20.091 1.00 60.31 N ATOM 793 CA LEU A 48 28.646 -77.683 -20.847 1.00 3.31 C ATOM 794 C LEU A 48 28.780 -77.309 -22.320 1.00 30.03 C ATOM 795 O LEU A 48 28.269 -78.006 -23.197 1.00 12.23 O ATOM 796 CB LEU A 48 27.377 -77.059 -20.264 1.00 3.22 C ATOM 797 CG LEU A 48 27.080 -75.621 -20.689 1.00 52.44 C ATOM 798 CD1 LEU A 48 26.191 -75.602 -21.923 1.00 73.12 C ATOM 799 CD2 LEU A 48 26.429 -74.851 -19.549 1.00 42.34 C ATOM 0 H LEU A 48 29.665 -76.414 -19.524 1.00 60.31 H new ATOM 0 HA LEU A 48 28.578 -78.768 -20.771 1.00 3.31 H new ATOM 0 HB2 LEU A 48 26.528 -77.682 -20.544 1.00 3.22 H new ATOM 0 HB3 LEU A 48 27.448 -77.088 -19.177 1.00 3.22 H new ATOM 0 HG LEU A 48 28.023 -75.134 -20.938 1.00 52.44 H new ATOM 0 HD11 LEU A 48 25.990 -74.570 -22.211 1.00 73.12 H new ATOM 0 HD12 LEU A 48 26.694 -76.116 -22.742 1.00 73.12 H new ATOM 0 HD13 LEU A 48 25.250 -76.107 -21.702 1.00 73.12 H new ATOM 0 HD21 LEU A 48 26.225 -73.829 -19.870 1.00 42.34 H new ATOM 0 HD22 LEU A 48 25.494 -75.337 -19.269 1.00 42.34 H new ATOM 0 HD23 LEU A 48 27.101 -74.834 -18.691 1.00 42.34 H new ATOM 811 N PHE A 49 29.472 -76.206 -22.584 1.00 41.04 N ATOM 812 CA PHE A 49 29.675 -75.740 -23.951 1.00 75.03 C ATOM 813 C PHE A 49 30.643 -76.652 -24.699 1.00 52.11 C ATOM 814 O PHE A 49 30.438 -76.964 -25.871 1.00 63.03 O ATOM 815 CB PHE A 49 30.205 -74.305 -23.950 1.00 45.02 C ATOM 816 CG PHE A 49 30.318 -73.706 -25.323 1.00 62.52 C ATOM 817 CD1 PHE A 49 29.254 -73.765 -26.208 1.00 51.52 C ATOM 818 CD2 PHE A 49 31.489 -73.086 -25.729 1.00 30.22 C ATOM 819 CE1 PHE A 49 29.354 -73.214 -27.472 1.00 62.43 C ATOM 820 CE2 PHE A 49 31.595 -72.534 -26.991 1.00 50.03 C ATOM 821 CZ PHE A 49 30.527 -72.599 -27.865 1.00 32.24 C ATOM 0 H PHE A 49 29.902 -75.618 -21.870 1.00 41.04 H new ATOM 0 HA PHE A 49 28.713 -75.764 -24.463 1.00 75.03 H new ATOM 0 HB2 PHE A 49 29.546 -73.683 -23.344 1.00 45.02 H new ATOM 0 HB3 PHE A 49 31.185 -74.289 -23.473 1.00 45.02 H new ATOM 0 HD1 PHE A 49 28.336 -74.247 -25.907 1.00 51.52 H new ATOM 0 HD2 PHE A 49 32.328 -73.034 -25.051 1.00 30.22 H new ATOM 0 HE1 PHE A 49 28.516 -73.264 -28.151 1.00 62.43 H new ATOM 0 HE2 PHE A 49 32.513 -72.052 -27.294 1.00 50.03 H new ATOM 0 HZ PHE A 49 30.609 -72.170 -28.853 1.00 32.24 H new ATOM 831 N ASN A 50 31.698 -77.075 -24.011 1.00 65.03 N ATOM 832 CA ASN A 50 32.700 -77.950 -24.610 1.00 31.23 C ATOM 833 C ASN A 50 32.145 -79.358 -24.806 1.00 11.22 C ATOM 834 O ASN A 50 32.281 -79.947 -25.878 1.00 61.30 O ATOM 835 CB ASN A 50 33.952 -78.001 -23.732 1.00 64.44 C ATOM 836 CG ASN A 50 35.199 -78.345 -24.524 1.00 43.23 C ATOM 837 OD1 ASN A 50 36.067 -77.497 -24.735 1.00 61.54 O ATOM 838 ND2 ASN A 50 35.294 -79.593 -24.967 1.00 74.22 N ATOM 0 H ASN A 50 31.882 -76.827 -23.039 1.00 65.03 H new ATOM 0 HA ASN A 50 32.965 -77.544 -25.586 1.00 31.23 H new ATOM 0 HB2 ASN A 50 34.090 -77.036 -23.243 1.00 64.44 H new ATOM 0 HB3 ASN A 50 33.810 -78.740 -22.944 1.00 64.44 H new ATOM 0 HD21 ASN A 50 36.110 -79.882 -25.506 1.00 74.22 H new ATOM 0 HD22 ASN A 50 34.551 -80.263 -24.769 1.00 74.22 H new ATOM 845 N LYS A 51 31.518 -79.891 -23.763 1.00 31.12 N ATOM 846 CA LYS A 51 30.940 -81.228 -23.819 1.00 33.41 C ATOM 847 C LYS A 51 29.768 -81.274 -24.794 1.00 70.14 C ATOM 848 O LYS A 51 29.474 -82.317 -25.379 1.00 43.12 O ATOM 849 CB LYS A 51 30.476 -81.665 -22.427 1.00 52.33 C ATOM 850 CG LYS A 51 31.537 -82.412 -21.639 1.00 22.21 C ATOM 851 CD LYS A 51 32.540 -81.459 -21.011 1.00 11.23 C ATOM 852 CE LYS A 51 33.817 -82.180 -20.607 1.00 42.44 C ATOM 853 NZ LYS A 51 34.892 -81.226 -20.217 1.00 24.10 N ATOM 0 H LYS A 51 31.397 -79.417 -22.868 1.00 31.12 H new ATOM 0 HA LYS A 51 31.710 -81.914 -24.171 1.00 33.41 H new ATOM 0 HB2 LYS A 51 30.169 -80.785 -21.863 1.00 52.33 H new ATOM 0 HB3 LYS A 51 29.597 -82.301 -22.529 1.00 52.33 H new ATOM 0 HG2 LYS A 51 31.061 -83.006 -20.859 1.00 22.21 H new ATOM 0 HG3 LYS A 51 32.058 -83.108 -22.297 1.00 22.21 H new ATOM 0 HD2 LYS A 51 32.778 -80.663 -21.717 1.00 11.23 H new ATOM 0 HD3 LYS A 51 32.095 -80.986 -20.135 1.00 11.23 H new ATOM 0 HE2 LYS A 51 33.607 -82.851 -19.774 1.00 42.44 H new ATOM 0 HE3 LYS A 51 34.163 -82.798 -21.435 1.00 42.44 H new ATOM 0 HZ1 LYS A 51 35.746 -81.756 -19.948 1.00 24.10 H new ATOM 0 HZ2 LYS A 51 35.110 -80.602 -21.020 1.00 24.10 H new ATOM 0 HZ3 LYS A 51 34.572 -80.653 -19.410 1.00 24.10 H new ATOM 897 N LEU A 54 23.763 -80.343 -25.623 1.00 71.54 N ATOM 898 CA LEU A 54 22.680 -80.226 -26.594 1.00 32.35 C ATOM 899 C LEU A 54 22.604 -81.467 -27.478 1.00 30.05 C ATOM 900 O LEU A 54 21.535 -81.827 -27.969 1.00 14.22 O ATOM 901 CB LEU A 54 22.877 -78.981 -27.459 1.00 53.42 C ATOM 902 CG LEU A 54 21.603 -78.340 -28.013 1.00 65.12 C ATOM 903 CD1 LEU A 54 20.693 -77.895 -26.879 1.00 72.53 C ATOM 904 CD2 LEU A 54 21.947 -77.164 -28.916 1.00 22.31 C ATOM 0 HA LEU A 54 21.742 -80.135 -26.046 1.00 32.35 H new ATOM 0 HB2 LEU A 54 23.409 -78.234 -26.870 1.00 53.42 H new ATOM 0 HB3 LEU A 54 23.522 -79.244 -28.298 1.00 53.42 H new ATOM 0 HG LEU A 54 21.073 -79.085 -28.606 1.00 65.12 H new ATOM 0 HD11 LEU A 54 19.792 -77.441 -27.292 1.00 72.53 H new ATOM 0 HD12 LEU A 54 20.419 -78.758 -26.272 1.00 72.53 H new ATOM 0 HD13 LEU A 54 21.214 -77.166 -26.259 1.00 72.53 H new ATOM 0 HD21 LEU A 54 21.029 -76.720 -29.301 1.00 22.31 H new ATOM 0 HD22 LEU A 54 22.500 -76.417 -28.346 1.00 22.31 H new ATOM 0 HD23 LEU A 54 22.559 -77.511 -29.748 1.00 22.31 H new ATOM 916 N ALA A 55 23.746 -82.118 -27.674 1.00 32.23 N ATOM 917 CA ALA A 55 23.808 -83.321 -28.495 1.00 31.14 C ATOM 918 C ALA A 55 22.764 -84.342 -28.053 1.00 5.41 C ATOM 919 O ALA A 55 22.269 -85.126 -28.862 1.00 33.54 O ATOM 920 CB ALA A 55 25.201 -83.929 -28.436 1.00 5.14 C ATOM 0 H ALA A 55 24.641 -81.833 -27.276 1.00 32.23 H new ATOM 0 HA ALA A 55 23.590 -83.039 -29.525 1.00 31.14 H new ATOM 0 HB1 ALA A 55 25.233 -84.827 -29.054 1.00 5.14 H new ATOM 0 HB2 ALA A 55 25.929 -83.207 -28.807 1.00 5.14 H new ATOM 0 HB3 ALA A 55 25.441 -84.189 -27.405 1.00 5.14 H new ATOM 926 N ASP A 56 22.436 -84.326 -26.766 1.00 1.32 N ATOM 927 CA ASP A 56 21.451 -85.250 -26.217 1.00 31.04 C ATOM 928 C ASP A 56 20.127 -85.143 -26.967 1.00 43.25 C ATOM 929 O ASP A 56 19.464 -86.147 -27.222 1.00 34.32 O ATOM 930 CB ASP A 56 21.232 -84.971 -24.729 1.00 14.51 C ATOM 931 CG ASP A 56 20.298 -85.975 -24.083 1.00 11.14 C ATOM 932 OD1 ASP A 56 20.747 -86.702 -23.172 1.00 32.32 O ATOM 933 OD2 ASP A 56 19.118 -86.033 -24.487 1.00 30.01 O ATOM 0 H ASP A 56 22.838 -83.683 -26.083 1.00 1.32 H new ATOM 0 HA ASP A 56 21.835 -86.263 -26.336 1.00 31.04 H new ATOM 0 HB2 ASP A 56 22.192 -84.989 -24.214 1.00 14.51 H new ATOM 0 HB3 ASP A 56 20.823 -83.968 -24.607 1.00 14.51 H new ATOM 938 N ALA A 57 19.750 -83.918 -27.318 1.00 54.15 N ATOM 939 CA ALA A 57 18.506 -83.679 -28.041 1.00 22.52 C ATOM 940 C ALA A 57 18.590 -84.209 -29.468 1.00 44.13 C ATOM 941 O ALA A 57 17.576 -84.551 -30.075 1.00 1.21 O ATOM 942 CB ALA A 57 18.175 -82.195 -28.045 1.00 53.52 C ATOM 0 H ALA A 57 20.288 -83.076 -27.114 1.00 54.15 H new ATOM 0 HA ALA A 57 17.708 -84.216 -27.529 1.00 22.52 H new ATOM 0 HB1 ALA A 57 17.244 -82.031 -28.588 1.00 53.52 H new ATOM 0 HB2 ALA A 57 18.063 -81.844 -27.019 1.00 53.52 H new ATOM 0 HB3 ALA A 57 18.980 -81.644 -28.531 1.00 53.52 H new ATOM 948 N GLY A 58 19.807 -84.273 -30.000 1.00 64.21 N ATOM 949 CA GLY A 58 20.001 -84.761 -31.353 1.00 71.21 C ATOM 950 C GLY A 58 19.890 -86.270 -31.447 1.00 23.15 C ATOM 951 O GLY A 58 19.318 -86.800 -32.399 1.00 34.11 O ATOM 0 H GLY A 58 20.662 -83.996 -29.518 1.00 64.21 H new ATOM 0 HA2 GLY A 58 19.261 -84.304 -32.010 1.00 71.21 H new ATOM 0 HA3 GLY A 58 20.982 -84.449 -31.711 1.00 71.21 H new ATOM 955 N PHE A 59 20.441 -86.965 -30.456 1.00 41.45 N ATOM 956 CA PHE A 59 20.404 -88.422 -30.432 1.00 61.23 C ATOM 957 C PHE A 59 18.965 -88.930 -30.457 1.00 65.21 C ATOM 958 O PHE A 59 18.685 -90.006 -30.984 1.00 22.51 O ATOM 959 CB PHE A 59 21.122 -88.951 -29.189 1.00 63.21 C ATOM 960 CG PHE A 59 22.608 -89.086 -29.367 1.00 13.12 C ATOM 961 CD1 PHE A 59 23.251 -90.272 -29.054 1.00 24.21 C ATOM 962 CD2 PHE A 59 23.360 -88.026 -29.846 1.00 42.22 C ATOM 963 CE1 PHE A 59 24.618 -90.400 -29.217 1.00 1.34 C ATOM 964 CE2 PHE A 59 24.727 -88.148 -30.011 1.00 40.53 C ATOM 965 CZ PHE A 59 25.357 -89.335 -29.695 1.00 31.41 C ATOM 0 H PHE A 59 20.918 -86.542 -29.660 1.00 41.45 H new ATOM 0 HA PHE A 59 20.916 -88.788 -31.322 1.00 61.23 H new ATOM 0 HB2 PHE A 59 20.924 -88.281 -28.352 1.00 63.21 H new ATOM 0 HB3 PHE A 59 20.706 -89.923 -28.925 1.00 63.21 H new ATOM 0 HD1 PHE A 59 22.678 -91.107 -28.678 1.00 24.21 H new ATOM 0 HD2 PHE A 59 22.873 -87.094 -30.093 1.00 42.22 H new ATOM 0 HE1 PHE A 59 25.107 -91.331 -28.971 1.00 1.34 H new ATOM 0 HE2 PHE A 59 25.302 -87.315 -30.387 1.00 40.53 H new ATOM 0 HZ PHE A 59 26.425 -89.431 -29.821 1.00 31.41 H new ATOM 975 N MET A 60 18.058 -88.147 -29.883 1.00 31.53 N ATOM 976 CA MET A 60 16.648 -88.517 -29.839 1.00 71.33 C ATOM 977 C MET A 60 16.092 -88.706 -31.247 1.00 53.20 C ATOM 978 O MET A 60 15.263 -89.584 -31.486 1.00 32.31 O ATOM 979 CB MET A 60 15.841 -87.449 -29.098 1.00 61.42 C ATOM 980 CG MET A 60 14.479 -87.934 -28.629 1.00 11.33 C ATOM 981 SD MET A 60 14.551 -88.767 -27.031 1.00 54.42 S ATOM 982 CE MET A 60 14.479 -87.367 -25.916 1.00 54.10 C ATOM 0 H MET A 60 18.274 -87.253 -29.442 1.00 31.53 H new ATOM 0 HA MET A 60 16.562 -89.463 -29.304 1.00 71.33 H new ATOM 0 HB2 MET A 60 16.413 -87.107 -28.235 1.00 61.42 H new ATOM 0 HB3 MET A 60 15.706 -86.588 -29.753 1.00 61.42 H new ATOM 0 HG2 MET A 60 13.799 -87.085 -28.562 1.00 11.33 H new ATOM 0 HG3 MET A 60 14.065 -88.616 -29.372 1.00 11.33 H new ATOM 0 HE1 MET A 60 14.514 -87.720 -24.885 1.00 54.10 H new ATOM 0 HE2 MET A 60 15.328 -86.709 -26.103 1.00 54.10 H new ATOM 0 HE3 MET A 60 13.551 -86.819 -26.080 1.00 54.10 H new ATOM 992 N LYS A 61 16.552 -87.876 -32.176 1.00 44.55 N ATOM 993 CA LYS A 61 16.102 -87.951 -33.561 1.00 41.42 C ATOM 994 C LYS A 61 16.702 -89.165 -34.263 1.00 51.23 C ATOM 995 O LYS A 61 16.078 -89.752 -35.147 1.00 23.34 O ATOM 996 CB LYS A 61 16.484 -86.673 -34.313 1.00 74.51 C ATOM 997 CG LYS A 61 15.397 -85.612 -34.299 1.00 3.11 C ATOM 998 CD LYS A 61 14.502 -85.714 -35.523 1.00 3.54 C ATOM 999 CE LYS A 61 13.586 -86.925 -35.444 1.00 15.44 C ATOM 1000 NZ LYS A 61 12.676 -86.856 -34.267 1.00 12.23 N ATOM 0 H LYS A 61 17.237 -87.142 -31.995 1.00 44.55 H new ATOM 0 HA LYS A 61 15.017 -88.054 -33.559 1.00 41.42 H new ATOM 0 HB2 LYS A 61 17.390 -86.259 -33.872 1.00 74.51 H new ATOM 0 HB3 LYS A 61 16.720 -86.926 -35.347 1.00 74.51 H new ATOM 0 HG2 LYS A 61 14.795 -85.719 -33.397 1.00 3.11 H new ATOM 0 HG3 LYS A 61 15.853 -84.623 -34.262 1.00 3.11 H new ATOM 0 HD2 LYS A 61 13.902 -84.808 -35.613 1.00 3.54 H new ATOM 0 HD3 LYS A 61 15.117 -85.780 -36.420 1.00 3.54 H new ATOM 0 HE2 LYS A 61 12.994 -86.993 -36.357 1.00 15.44 H new ATOM 0 HE3 LYS A 61 14.187 -87.832 -35.385 1.00 15.44 H new ATOM 0 HZ1 LYS A 61 11.700 -87.050 -34.571 1.00 12.23 H new ATOM 0 HZ2 LYS A 61 12.966 -87.563 -33.562 1.00 12.23 H new ATOM 0 HZ3 LYS A 61 12.725 -85.907 -33.845 1.00 12.23 H new ATOM 1014 N GLN A 62 17.914 -89.535 -33.863 1.00 60.21 N ATOM 1015 CA GLN A 62 18.596 -90.680 -34.454 1.00 64.22 C ATOM 1016 C GLN A 62 18.052 -91.989 -33.891 1.00 2.34 C ATOM 1017 O GLN A 62 18.110 -93.030 -34.545 1.00 43.12 O ATOM 1018 CB GLN A 62 20.102 -90.589 -34.202 1.00 23.45 C ATOM 1019 CG GLN A 62 20.929 -91.465 -35.129 1.00 73.14 C ATOM 1020 CD GLN A 62 20.714 -91.131 -36.592 1.00 73.04 C ATOM 1021 OE1 GLN A 62 20.035 -91.862 -37.315 1.00 1.23 O ATOM 1022 NE2 GLN A 62 21.292 -90.022 -37.038 1.00 12.32 N ATOM 0 H GLN A 62 18.444 -89.059 -33.133 1.00 60.21 H new ATOM 0 HA GLN A 62 18.413 -90.665 -35.528 1.00 64.22 H new ATOM 0 HB2 GLN A 62 20.419 -89.552 -34.317 1.00 23.45 H new ATOM 0 HB3 GLN A 62 20.307 -90.872 -33.170 1.00 23.45 H new ATOM 0 HG2 GLN A 62 21.985 -91.350 -34.885 1.00 73.14 H new ATOM 0 HG3 GLN A 62 20.674 -92.511 -34.958 1.00 73.14 H new ATOM 0 HE21 GLN A 62 21.846 -89.445 -36.405 1.00 12.32 H new ATOM 0 HE22 GLN A 62 21.182 -89.747 -38.014 1.00 12.32 H new ATOM 1031 N TYR A 63 17.524 -91.928 -32.673 1.00 62.43 N ATOM 1032 CA TYR A 63 16.972 -93.109 -32.020 1.00 61.33 C ATOM 1033 C TYR A 63 15.962 -93.810 -32.924 1.00 43.23 C ATOM 1034 O TYR A 63 15.837 -95.033 -32.904 1.00 23.54 O ATOM 1035 CB TYR A 63 16.307 -92.723 -30.698 1.00 4.11 C ATOM 1036 CG TYR A 63 16.084 -93.894 -29.768 1.00 14.32 C ATOM 1037 CD1 TYR A 63 14.814 -94.191 -29.286 1.00 44.32 C ATOM 1038 CD2 TYR A 63 17.141 -94.702 -29.370 1.00 31.42 C ATOM 1039 CE1 TYR A 63 14.605 -95.259 -28.436 1.00 0.03 C ATOM 1040 CE2 TYR A 63 16.941 -95.774 -28.521 1.00 14.52 C ATOM 1041 CZ TYR A 63 15.671 -96.048 -28.056 1.00 41.43 C ATOM 1042 OH TYR A 63 15.468 -97.113 -27.209 1.00 53.13 O ATOM 0 H TYR A 63 17.467 -91.074 -32.119 1.00 62.43 H new ATOM 0 HA TYR A 63 17.792 -93.798 -31.819 1.00 61.33 H new ATOM 0 HB2 TYR A 63 16.926 -91.981 -30.193 1.00 4.11 H new ATOM 0 HB3 TYR A 63 15.348 -92.249 -30.908 1.00 4.11 H new ATOM 0 HD1 TYR A 63 13.977 -93.576 -29.581 1.00 44.32 H new ATOM 0 HD2 TYR A 63 18.137 -94.489 -29.730 1.00 31.42 H new ATOM 0 HE1 TYR A 63 13.612 -95.476 -28.071 1.00 0.03 H new ATOM 0 HE2 TYR A 63 17.774 -96.394 -28.223 1.00 14.52 H new ATOM 0 HH TYR A 63 16.321 -97.565 -27.042 1.00 53.13 H new ATOM 1052 N GLY A 64 15.243 -93.023 -33.719 1.00 43.40 N ATOM 1053 CA GLY A 64 14.254 -93.583 -34.620 1.00 71.44 C ATOM 1054 C GLY A 64 14.848 -94.603 -35.572 1.00 30.35 C ATOM 1055 O GLY A 64 15.901 -94.369 -36.163 1.00 61.03 O ATOM 0 H GLY A 64 15.328 -92.007 -33.755 1.00 43.40 H new ATOM 0 HA2 GLY A 64 13.461 -94.053 -34.038 1.00 71.44 H new ATOM 0 HA3 GLY A 64 13.794 -92.779 -35.195 1.00 71.44 H new