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= -0.112 K(o=-0.11,f=-1.9!) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.0997 (180deg=-0.563) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -79:sc= 0.0302 USER MOD Single : A 50 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.0044) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.035) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 3.669 -16.435 2.095 1.00 64.11 N ATOM 92 CA GLU A 6 3.491 -17.873 1.932 1.00 74.04 C ATOM 93 C GLU A 6 4.728 -18.632 2.401 1.00 23.13 C ATOM 94 O GLU A 6 5.396 -19.301 1.613 1.00 64.20 O ATOM 95 CB GLU A 6 3.197 -18.210 0.468 1.00 1.02 C ATOM 96 CG GLU A 6 1.853 -17.695 -0.017 1.00 55.12 C ATOM 97 CD GLU A 6 0.685 -18.375 0.671 1.00 55.52 C ATOM 98 OE1 GLU A 6 -0.460 -17.907 0.496 1.00 52.25 O ATOM 99 OE2 GLU A 6 0.915 -19.373 1.384 1.00 33.11 O ATOM 0 HA GLU A 6 2.644 -18.180 2.546 1.00 74.04 H new ATOM 0 HB2 GLU A 6 3.985 -17.790 -0.158 1.00 1.02 H new ATOM 0 HB3 GLU A 6 3.230 -19.292 0.339 1.00 1.02 H new ATOM 0 HG2 GLU A 6 1.796 -16.620 0.156 1.00 55.12 H new ATOM 0 HG3 GLU A 6 1.776 -17.849 -1.093 1.00 55.12 H new ATOM 106 N VAL A 7 5.028 -18.522 3.692 1.00 62.33 N ATOM 107 CA VAL A 7 6.185 -19.198 4.268 1.00 53.12 C ATOM 108 C VAL A 7 6.202 -20.675 3.891 1.00 22.13 C ATOM 109 O VAL A 7 7.266 -21.275 3.735 1.00 2.45 O ATOM 110 CB VAL A 7 6.202 -19.070 5.803 1.00 62.43 C ATOM 111 CG1 VAL A 7 7.428 -19.760 6.382 1.00 1.41 C ATOM 112 CG2 VAL A 7 6.158 -17.607 6.216 1.00 51.02 C ATOM 0 H VAL A 7 4.486 -17.972 4.358 1.00 62.33 H new ATOM 0 HA VAL A 7 7.072 -18.712 3.861 1.00 53.12 H new ATOM 0 HB VAL A 7 5.315 -19.563 6.202 1.00 62.43 H new ATOM 0 HG11 VAL A 7 7.423 -19.659 7.467 1.00 1.41 H new ATOM 0 HG12 VAL A 7 7.411 -20.817 6.115 1.00 1.41 H new ATOM 0 HG13 VAL A 7 8.330 -19.299 5.979 1.00 1.41 H new ATOM 0 HG21 VAL A 7 6.171 -17.535 7.304 1.00 51.02 H new ATOM 0 HG22 VAL A 7 7.025 -17.088 5.808 1.00 51.02 H new ATOM 0 HG23 VAL A 7 5.247 -17.148 5.833 1.00 51.02 H new ATOM 122 N PHE A 8 5.016 -21.257 3.746 1.00 63.00 N ATOM 123 CA PHE A 8 4.895 -22.665 3.388 1.00 74.42 C ATOM 124 C PHE A 8 5.647 -22.965 2.095 1.00 44.33 C ATOM 125 O PHE A 8 6.245 -24.030 1.944 1.00 33.02 O ATOM 126 CB PHE A 8 3.421 -23.049 3.234 1.00 4.11 C ATOM 127 CG PHE A 8 2.743 -23.358 4.538 1.00 1.42 C ATOM 128 CD1 PHE A 8 2.929 -24.583 5.158 1.00 52.21 C ATOM 129 CD2 PHE A 8 1.919 -22.423 5.144 1.00 3.40 C ATOM 130 CE1 PHE A 8 2.306 -24.870 6.358 1.00 4.13 C ATOM 131 CE2 PHE A 8 1.295 -22.704 6.344 1.00 13.14 C ATOM 132 CZ PHE A 8 1.487 -23.929 6.952 1.00 65.54 C ATOM 0 H PHE A 8 4.126 -20.775 3.871 1.00 63.00 H new ATOM 0 HA PHE A 8 5.337 -23.257 4.190 1.00 74.42 H new ATOM 0 HB2 PHE A 8 2.891 -22.233 2.742 1.00 4.11 H new ATOM 0 HB3 PHE A 8 3.346 -23.918 2.580 1.00 4.11 H new ATOM 0 HD1 PHE A 8 3.568 -25.322 4.698 1.00 52.21 H new ATOM 0 HD2 PHE A 8 1.763 -21.464 4.673 1.00 3.40 H new ATOM 0 HE1 PHE A 8 2.459 -25.829 6.831 1.00 4.13 H new ATOM 0 HE2 PHE A 8 0.657 -21.966 6.807 1.00 13.14 H new ATOM 0 HZ PHE A 8 0.998 -24.151 7.889 1.00 65.54 H new ATOM 142 N ALA A 9 5.613 -22.017 1.164 1.00 52.30 N ATOM 143 CA ALA A 9 6.292 -22.177 -0.116 1.00 22.34 C ATOM 144 C ALA A 9 7.757 -21.765 -0.015 1.00 52.20 C ATOM 145 O ALA A 9 8.599 -22.244 -0.774 1.00 31.45 O ATOM 146 CB ALA A 9 5.587 -21.367 -1.193 1.00 75.41 C ATOM 0 H ALA A 9 5.122 -21.130 1.273 1.00 52.30 H new ATOM 0 HA ALA A 9 6.256 -23.232 -0.389 1.00 22.34 H new ATOM 0 HB1 ALA A 9 6.105 -21.496 -2.143 1.00 75.41 H new ATOM 0 HB2 ALA A 9 4.557 -21.711 -1.291 1.00 75.41 H new ATOM 0 HB3 ALA A 9 5.592 -20.312 -0.917 1.00 75.41 H new ATOM 152 N GLN A 10 8.052 -20.873 0.925 1.00 44.10 N ATOM 153 CA GLN A 10 9.416 -20.395 1.123 1.00 71.54 C ATOM 154 C GLN A 10 10.357 -21.553 1.439 1.00 4.34 C ATOM 155 O GLN A 10 11.547 -21.502 1.126 1.00 31.53 O ATOM 156 CB GLN A 10 9.459 -19.364 2.251 1.00 0.21 C ATOM 157 CG GLN A 10 9.084 -17.959 1.806 1.00 21.42 C ATOM 158 CD GLN A 10 10.249 -17.214 1.185 1.00 13.42 C ATOM 159 OE1 GLN A 10 11.410 -17.563 1.399 1.00 32.13 O ATOM 160 NE2 GLN A 10 9.944 -16.179 0.410 1.00 31.22 N ATOM 0 H GLN A 10 7.366 -20.467 1.561 1.00 44.10 H new ATOM 0 HA GLN A 10 9.747 -19.923 0.198 1.00 71.54 H new ATOM 0 HB2 GLN A 10 8.781 -19.678 3.045 1.00 0.21 H new ATOM 0 HB3 GLN A 10 10.462 -19.346 2.677 1.00 0.21 H new ATOM 0 HG2 GLN A 10 8.268 -18.016 1.085 1.00 21.42 H new ATOM 0 HG3 GLN A 10 8.714 -17.397 2.663 1.00 21.42 H new ATOM 0 HE21 GLN A 10 8.968 -15.925 0.260 1.00 31.22 H new ATOM 0 HE22 GLN A 10 10.686 -15.639 -0.035 1.00 31.22 H new ATOM 169 N VAL A 11 9.817 -22.595 2.063 1.00 61.11 N ATOM 170 CA VAL A 11 10.609 -23.766 2.422 1.00 53.33 C ATOM 171 C VAL A 11 11.367 -24.308 1.215 1.00 54.51 C ATOM 172 O VAL A 11 12.440 -24.894 1.354 1.00 60.41 O ATOM 173 CB VAL A 11 9.724 -24.885 3.003 1.00 2.42 C ATOM 174 CG1 VAL A 11 8.796 -25.442 1.935 1.00 43.24 C ATOM 175 CG2 VAL A 11 10.585 -25.987 3.601 1.00 20.11 C ATOM 0 H VAL A 11 8.834 -22.652 2.330 1.00 61.11 H new ATOM 0 HA VAL A 11 11.322 -23.445 3.181 1.00 53.33 H new ATOM 0 HB VAL A 11 9.110 -24.463 3.798 1.00 2.42 H new ATOM 0 HG11 VAL A 11 8.179 -26.231 2.365 1.00 43.24 H new ATOM 0 HG12 VAL A 11 8.155 -24.645 1.558 1.00 43.24 H new ATOM 0 HG13 VAL A 11 9.388 -25.850 1.115 1.00 43.24 H new ATOM 0 HG21 VAL A 11 9.944 -26.770 4.007 1.00 20.11 H new ATOM 0 HG22 VAL A 11 11.226 -26.408 2.827 1.00 20.11 H new ATOM 0 HG23 VAL A 11 11.203 -25.574 4.398 1.00 20.11 H new ATOM 185 N LYS A 12 10.801 -24.107 0.029 1.00 5.43 N ATOM 186 CA LYS A 12 11.424 -24.573 -1.204 1.00 54.22 C ATOM 187 C LYS A 12 12.804 -23.950 -1.387 1.00 12.42 C ATOM 188 O LYS A 12 13.747 -24.621 -1.803 1.00 22.53 O ATOM 189 CB LYS A 12 10.537 -24.236 -2.406 1.00 23.05 C ATOM 190 CG LYS A 12 11.074 -24.765 -3.724 1.00 50.45 C ATOM 191 CD LYS A 12 10.458 -26.108 -4.079 1.00 51.52 C ATOM 192 CE LYS A 12 11.364 -27.260 -3.676 1.00 22.53 C ATOM 193 NZ LYS A 12 12.649 -27.246 -4.429 1.00 33.20 N ATOM 0 H LYS A 12 9.912 -23.625 -0.104 1.00 5.43 H new ATOM 0 HA LYS A 12 11.540 -25.655 -1.136 1.00 54.22 H new ATOM 0 HB2 LYS A 12 9.541 -24.646 -2.238 1.00 23.05 H new ATOM 0 HB3 LYS A 12 10.429 -23.154 -2.475 1.00 23.05 H new ATOM 0 HG2 LYS A 12 10.865 -24.047 -4.517 1.00 50.45 H new ATOM 0 HG3 LYS A 12 12.158 -24.866 -3.662 1.00 50.45 H new ATOM 0 HD2 LYS A 12 9.494 -26.210 -3.581 1.00 51.52 H new ATOM 0 HD3 LYS A 12 10.269 -26.151 -5.152 1.00 51.52 H new ATOM 0 HE2 LYS A 12 11.569 -27.204 -2.607 1.00 22.53 H new ATOM 0 HE3 LYS A 12 10.850 -28.205 -3.853 1.00 22.53 H new ATOM 0 HZ1 LYS A 12 13.024 -28.214 -4.494 1.00 33.20 H new ATOM 0 HZ2 LYS A 12 12.486 -26.873 -5.386 1.00 33.20 H new ATOM 0 HZ3 LYS A 12 13.335 -26.641 -3.934 1.00 33.20 H new ATOM 207 N GLN A 13 12.914 -22.663 -1.072 1.00 34.00 N ATOM 208 CA GLN A 13 14.179 -21.951 -1.201 1.00 43.21 C ATOM 209 C GLN A 13 15.287 -22.665 -0.434 1.00 32.42 C ATOM 210 O GLN A 13 16.462 -22.563 -0.783 1.00 64.41 O ATOM 211 CB GLN A 13 14.035 -20.515 -0.693 1.00 21.20 C ATOM 212 CG GLN A 13 13.065 -19.676 -1.508 1.00 55.12 C ATOM 213 CD GLN A 13 13.278 -18.187 -1.318 1.00 33.24 C ATOM 214 OE1 GLN A 13 14.048 -17.764 -0.455 1.00 32.01 O ATOM 215 NE2 GLN A 13 12.595 -17.383 -2.124 1.00 60.02 N ATOM 0 H GLN A 13 12.142 -22.093 -0.726 1.00 34.00 H new ATOM 0 HA GLN A 13 14.448 -21.930 -2.257 1.00 43.21 H new ATOM 0 HB2 GLN A 13 13.701 -20.537 0.344 1.00 21.20 H new ATOM 0 HB3 GLN A 13 15.014 -20.035 -0.702 1.00 21.20 H new ATOM 0 HG2 GLN A 13 13.175 -19.923 -2.564 1.00 55.12 H new ATOM 0 HG3 GLN A 13 12.044 -19.932 -1.226 1.00 55.12 H new ATOM 0 HE21 GLN A 13 11.968 -17.777 -2.825 1.00 60.02 H new ATOM 0 HE22 GLN A 13 12.698 -16.371 -2.042 1.00 60.02 H new ATOM 224 N MET A 14 14.903 -23.388 0.613 1.00 30.24 N ATOM 225 CA MET A 14 15.864 -24.121 1.430 1.00 43.44 C ATOM 226 C MET A 14 16.747 -25.012 0.562 1.00 40.24 C ATOM 227 O MET A 14 17.963 -25.067 0.747 1.00 10.21 O ATOM 228 CB MET A 14 15.137 -24.967 2.476 1.00 71.21 C ATOM 229 CG MET A 14 16.005 -25.340 3.666 1.00 24.33 C ATOM 230 SD MET A 14 16.883 -26.897 3.425 1.00 1.20 S ATOM 231 CE MET A 14 15.778 -28.040 4.251 1.00 45.25 C ATOM 0 H MET A 14 13.934 -23.482 0.916 1.00 30.24 H new ATOM 0 HA MET A 14 16.499 -23.395 1.939 1.00 43.44 H new ATOM 0 HB2 MET A 14 14.264 -24.420 2.831 1.00 71.21 H new ATOM 0 HB3 MET A 14 14.771 -25.879 2.004 1.00 71.21 H new ATOM 0 HG2 MET A 14 16.728 -24.544 3.847 1.00 24.33 H new ATOM 0 HG3 MET A 14 15.381 -25.413 4.557 1.00 24.33 H new ATOM 0 HE1 MET A 14 16.185 -29.049 4.188 1.00 45.25 H new ATOM 0 HE2 MET A 14 15.676 -27.755 5.298 1.00 45.25 H new ATOM 0 HE3 MET A 14 14.800 -28.012 3.770 1.00 45.25 H new ATOM 696 N SER A 42 31.232 -67.687 -4.653 1.00 24.24 N ATOM 697 CA SER A 42 31.621 -68.542 -5.768 1.00 32.51 C ATOM 698 C SER A 42 30.433 -69.362 -6.263 1.00 61.22 C ATOM 699 O SER A 42 30.386 -69.770 -7.424 1.00 41.51 O ATOM 700 CB SER A 42 32.760 -69.475 -5.351 1.00 11.33 C ATOM 701 OG SER A 42 33.360 -70.083 -6.481 1.00 25.54 O ATOM 0 HA SER A 42 31.964 -67.903 -6.581 1.00 32.51 H new ATOM 0 HB2 SER A 42 33.510 -68.912 -4.795 1.00 11.33 H new ATOM 0 HB3 SER A 42 32.377 -70.244 -4.680 1.00 11.33 H new ATOM 0 HG SER A 42 32.800 -70.826 -6.789 1.00 25.54 H new ATOM 707 N PHE A 43 29.475 -69.600 -5.374 1.00 32.41 N ATOM 708 CA PHE A 43 28.287 -70.372 -5.719 1.00 34.33 C ATOM 709 C PHE A 43 27.623 -69.817 -6.975 1.00 52.33 C ATOM 710 O PHE A 43 27.001 -70.555 -7.740 1.00 20.13 O ATOM 711 CB PHE A 43 27.292 -70.363 -4.556 1.00 73.53 C ATOM 712 CG PHE A 43 26.571 -69.056 -4.394 1.00 3.52 C ATOM 713 CD1 PHE A 43 25.244 -68.929 -4.771 1.00 20.04 C ATOM 714 CD2 PHE A 43 27.222 -67.952 -3.865 1.00 33.44 C ATOM 715 CE1 PHE A 43 24.578 -67.727 -4.622 1.00 40.11 C ATOM 716 CE2 PHE A 43 26.561 -66.748 -3.713 1.00 72.13 C ATOM 717 CZ PHE A 43 25.238 -66.635 -4.094 1.00 12.24 C ATOM 0 H PHE A 43 29.498 -69.270 -4.409 1.00 32.41 H new ATOM 0 HA PHE A 43 28.596 -71.398 -5.916 1.00 34.33 H new ATOM 0 HB2 PHE A 43 26.560 -71.156 -4.709 1.00 73.53 H new ATOM 0 HB3 PHE A 43 27.823 -70.593 -3.632 1.00 73.53 H new ATOM 0 HD1 PHE A 43 24.724 -69.779 -5.186 1.00 20.04 H new ATOM 0 HD2 PHE A 43 28.257 -68.034 -3.568 1.00 33.44 H new ATOM 0 HE1 PHE A 43 23.543 -67.642 -4.918 1.00 40.11 H new ATOM 0 HE2 PHE A 43 27.078 -65.896 -3.297 1.00 72.13 H new ATOM 0 HZ PHE A 43 24.721 -65.694 -3.979 1.00 12.24 H new ATOM 727 N ILE A 44 27.759 -68.511 -7.181 1.00 62.11 N ATOM 728 CA ILE A 44 27.174 -67.856 -8.344 1.00 73.44 C ATOM 729 C ILE A 44 27.569 -68.569 -9.633 1.00 74.32 C ATOM 730 O ILE A 44 26.818 -68.569 -10.608 1.00 62.44 O ATOM 731 CB ILE A 44 27.603 -66.380 -8.435 1.00 62.21 C ATOM 732 CG1 ILE A 44 26.824 -65.667 -9.542 1.00 14.45 C ATOM 733 CG2 ILE A 44 29.101 -66.279 -8.685 1.00 15.42 C ATOM 734 CD1 ILE A 44 25.341 -65.555 -9.261 1.00 24.12 C ATOM 0 H ILE A 44 28.269 -67.886 -6.557 1.00 62.11 H new ATOM 0 HA ILE A 44 26.092 -67.904 -8.222 1.00 73.44 H new ATOM 0 HB ILE A 44 27.378 -65.892 -7.487 1.00 62.21 H new ATOM 0 HG12 ILE A 44 27.236 -64.667 -9.679 1.00 14.45 H new ATOM 0 HG13 ILE A 44 26.968 -66.203 -10.480 1.00 14.45 H new ATOM 0 HG21 ILE A 44 29.390 -65.230 -8.747 1.00 15.42 H new ATOM 0 HG22 ILE A 44 29.640 -66.756 -7.866 1.00 15.42 H new ATOM 0 HG23 ILE A 44 29.348 -66.779 -9.621 1.00 15.42 H new ATOM 0 HD11 ILE A 44 24.852 -65.039 -10.087 1.00 24.12 H new ATOM 0 HD12 ILE A 44 24.915 -66.552 -9.153 1.00 24.12 H new ATOM 0 HD13 ILE A 44 25.187 -64.993 -8.340 1.00 24.12 H new ATOM 746 N GLU A 45 28.751 -69.177 -9.629 1.00 31.14 N ATOM 747 CA GLU A 45 29.245 -69.895 -10.798 1.00 13.11 C ATOM 748 C GLU A 45 28.231 -70.935 -11.266 1.00 53.21 C ATOM 749 O GLU A 45 28.144 -71.241 -12.455 1.00 73.04 O ATOM 750 CB GLU A 45 30.579 -70.574 -10.481 1.00 52.13 C ATOM 751 CG GLU A 45 30.442 -71.801 -9.596 1.00 3.03 C ATOM 752 CD GLU A 45 31.748 -72.187 -8.929 1.00 22.50 C ATOM 753 OE1 GLU A 45 31.711 -72.615 -7.756 1.00 70.22 O ATOM 754 OE2 GLU A 45 32.807 -72.062 -9.579 1.00 71.12 O ATOM 0 H GLU A 45 29.384 -69.187 -8.829 1.00 31.14 H new ATOM 0 HA GLU A 45 29.395 -69.172 -11.600 1.00 13.11 H new ATOM 0 HB2 GLU A 45 31.061 -70.862 -11.415 1.00 52.13 H new ATOM 0 HB3 GLU A 45 31.236 -69.855 -9.992 1.00 52.13 H new ATOM 0 HG2 GLU A 45 29.690 -71.610 -8.831 1.00 3.03 H new ATOM 0 HG3 GLU A 45 30.083 -72.638 -10.195 1.00 3.03 H new ATOM 761 N ASP A 46 27.467 -71.474 -10.323 1.00 30.25 N ATOM 762 CA ASP A 46 26.458 -72.480 -10.637 1.00 44.51 C ATOM 763 C ASP A 46 25.535 -71.993 -11.750 1.00 63.41 C ATOM 764 O ASP A 46 25.369 -72.664 -12.770 1.00 54.41 O ATOM 765 CB ASP A 46 25.640 -72.819 -9.391 1.00 31.15 C ATOM 766 CG ASP A 46 24.757 -74.035 -9.591 1.00 63.30 C ATOM 767 OD1 ASP A 46 23.540 -73.856 -9.806 1.00 70.53 O ATOM 768 OD2 ASP A 46 25.284 -75.166 -9.534 1.00 11.14 O ATOM 0 H ASP A 46 27.527 -71.231 -9.334 1.00 30.25 H new ATOM 0 HA ASP A 46 26.970 -73.379 -10.981 1.00 44.51 H new ATOM 0 HB2 ASP A 46 26.315 -72.998 -8.554 1.00 31.15 H new ATOM 0 HB3 ASP A 46 25.020 -71.963 -9.123 1.00 31.15 H new ATOM 773 N LEU A 47 24.937 -70.825 -11.547 1.00 51.11 N ATOM 774 CA LEU A 47 24.029 -70.249 -12.533 1.00 40.21 C ATOM 775 C LEU A 47 24.736 -70.042 -13.869 1.00 31.12 C ATOM 776 O LEU A 47 24.154 -70.262 -14.932 1.00 50.30 O ATOM 777 CB LEU A 47 23.472 -68.917 -12.026 1.00 65.21 C ATOM 778 CG LEU A 47 22.078 -68.539 -12.526 1.00 34.04 C ATOM 779 CD1 LEU A 47 22.073 -68.399 -14.040 1.00 12.51 C ATOM 780 CD2 LEU A 47 21.053 -69.573 -12.081 1.00 4.11 C ATOM 0 H LEU A 47 25.064 -70.258 -10.709 1.00 51.11 H new ATOM 0 HA LEU A 47 23.205 -70.947 -12.683 1.00 40.21 H new ATOM 0 HB2 LEU A 47 23.450 -68.946 -10.937 1.00 65.21 H new ATOM 0 HB3 LEU A 47 24.165 -68.125 -12.309 1.00 65.21 H new ATOM 0 HG LEU A 47 21.806 -67.577 -12.092 1.00 34.04 H new ATOM 0 HD11 LEU A 47 21.072 -68.130 -14.377 1.00 12.51 H new ATOM 0 HD12 LEU A 47 22.777 -67.621 -14.336 1.00 12.51 H new ATOM 0 HD13 LEU A 47 22.366 -69.346 -14.494 1.00 12.51 H new ATOM 0 HD21 LEU A 47 20.066 -69.288 -12.446 1.00 4.11 H new ATOM 0 HD22 LEU A 47 21.321 -70.549 -12.486 1.00 4.11 H new ATOM 0 HD23 LEU A 47 21.036 -69.624 -10.992 1.00 4.11 H new ATOM 792 N LEU A 48 25.994 -69.621 -13.807 1.00 42.52 N ATOM 793 CA LEU A 48 26.782 -69.386 -15.012 1.00 64.32 C ATOM 794 C LEU A 48 26.878 -70.654 -15.855 1.00 40.24 C ATOM 795 O LEU A 48 26.961 -70.591 -17.082 1.00 63.11 O ATOM 796 CB LEU A 48 28.184 -68.900 -14.642 1.00 5.44 C ATOM 797 CG LEU A 48 28.915 -68.083 -15.708 1.00 62.00 C ATOM 798 CD1 LEU A 48 28.283 -66.708 -15.854 1.00 15.10 C ATOM 799 CD2 LEU A 48 30.393 -67.959 -15.365 1.00 54.32 C ATOM 0 H LEU A 48 26.490 -69.435 -12.936 1.00 42.52 H new ATOM 0 HA LEU A 48 26.281 -68.617 -15.600 1.00 64.32 H new ATOM 0 HB2 LEU A 48 28.110 -68.296 -13.737 1.00 5.44 H new ATOM 0 HB3 LEU A 48 28.795 -69.769 -14.397 1.00 5.44 H new ATOM 0 HG LEU A 48 28.826 -68.604 -16.661 1.00 62.00 H new ATOM 0 HD11 LEU A 48 28.817 -66.141 -16.617 1.00 15.10 H new ATOM 0 HD12 LEU A 48 27.239 -66.817 -16.147 1.00 15.10 H new ATOM 0 HD13 LEU A 48 28.340 -66.179 -14.903 1.00 15.10 H new ATOM 0 HD21 LEU A 48 30.897 -67.375 -16.135 1.00 54.32 H new ATOM 0 HD22 LEU A 48 30.502 -67.461 -14.401 1.00 54.32 H new ATOM 0 HD23 LEU A 48 30.839 -68.952 -15.313 1.00 54.32 H new ATOM 811 N PHE A 49 26.863 -71.804 -15.189 1.00 44.34 N ATOM 812 CA PHE A 49 26.947 -73.087 -15.877 1.00 42.35 C ATOM 813 C PHE A 49 25.744 -73.292 -16.793 1.00 31.51 C ATOM 814 O PHE A 49 25.890 -73.689 -17.948 1.00 43.12 O ATOM 815 CB PHE A 49 27.032 -74.229 -14.863 1.00 13.11 C ATOM 816 CG PHE A 49 27.630 -75.487 -15.425 1.00 2.31 C ATOM 817 CD1 PHE A 49 26.840 -76.406 -16.095 1.00 71.33 C ATOM 818 CD2 PHE A 49 28.983 -75.750 -15.282 1.00 41.30 C ATOM 819 CE1 PHE A 49 27.387 -77.565 -16.614 1.00 45.40 C ATOM 820 CE2 PHE A 49 29.536 -76.906 -15.799 1.00 23.01 C ATOM 821 CZ PHE A 49 28.737 -77.815 -16.465 1.00 24.14 C ATOM 0 H PHE A 49 26.793 -71.874 -14.174 1.00 44.34 H new ATOM 0 HA PHE A 49 27.850 -73.086 -16.488 1.00 42.35 H new ATOM 0 HB2 PHE A 49 27.627 -73.903 -14.010 1.00 13.11 H new ATOM 0 HB3 PHE A 49 26.032 -74.447 -14.489 1.00 13.11 H new ATOM 0 HD1 PHE A 49 25.784 -76.215 -16.214 1.00 71.33 H new ATOM 0 HD2 PHE A 49 29.612 -75.044 -14.761 1.00 41.30 H new ATOM 0 HE1 PHE A 49 26.760 -78.273 -17.135 1.00 45.40 H new ATOM 0 HE2 PHE A 49 30.592 -77.099 -15.682 1.00 23.01 H new ATOM 0 HZ PHE A 49 29.167 -78.720 -16.868 1.00 24.14 H new ATOM 831 N ASN A 50 24.554 -73.020 -16.267 1.00 22.34 N ATOM 832 CA ASN A 50 23.325 -73.176 -17.035 1.00 74.52 C ATOM 833 C ASN A 50 23.357 -72.315 -18.294 1.00 71.31 C ATOM 834 O ASN A 50 22.741 -72.651 -19.306 1.00 31.11 O ATOM 835 CB ASN A 50 22.113 -72.803 -16.179 1.00 74.03 C ATOM 836 CG ASN A 50 21.891 -73.774 -15.036 1.00 30.22 C ATOM 837 OD1 ASN A 50 21.840 -73.378 -13.871 1.00 74.14 O ATOM 838 ND2 ASN A 50 21.759 -75.054 -15.364 1.00 73.12 N ATOM 0 H ASN A 50 24.415 -72.690 -15.312 1.00 22.34 H new ATOM 0 HA ASN A 50 23.243 -74.221 -17.333 1.00 74.52 H new ATOM 0 HB2 ASN A 50 22.250 -71.799 -15.778 1.00 74.03 H new ATOM 0 HB3 ASN A 50 21.223 -72.776 -16.807 1.00 74.03 H new ATOM 0 HD21 ASN A 50 21.609 -75.754 -14.637 1.00 73.12 H new ATOM 0 HD22 ASN A 50 21.808 -75.337 -16.343 1.00 73.12 H new ATOM 845 N LYS A 51 24.080 -71.203 -18.225 1.00 2.22 N ATOM 846 CA LYS A 51 24.196 -70.293 -19.358 1.00 51.13 C ATOM 847 C LYS A 51 24.716 -71.024 -20.592 1.00 3.12 C ATOM 848 O LYS A 51 24.446 -70.623 -21.724 1.00 13.42 O ATOM 849 CB LYS A 51 25.127 -69.129 -19.011 1.00 71.04 C ATOM 850 CG LYS A 51 24.819 -67.855 -19.778 1.00 44.35 C ATOM 851 CD LYS A 51 25.390 -66.632 -19.080 1.00 14.22 C ATOM 852 CE LYS A 51 24.362 -65.983 -18.164 1.00 65.34 C ATOM 853 NZ LYS A 51 24.606 -64.523 -18.004 1.00 41.10 N ATOM 0 H LYS A 51 24.595 -70.910 -17.395 1.00 2.22 H new ATOM 0 HA LYS A 51 23.203 -69.902 -19.581 1.00 51.13 H new ATOM 0 HB2 LYS A 51 25.058 -68.926 -17.942 1.00 71.04 H new ATOM 0 HB3 LYS A 51 26.156 -69.425 -19.213 1.00 71.04 H new ATOM 0 HG2 LYS A 51 25.232 -67.926 -20.784 1.00 44.35 H new ATOM 0 HG3 LYS A 51 23.740 -67.744 -19.883 1.00 44.35 H new ATOM 0 HD2 LYS A 51 26.267 -66.919 -18.499 1.00 14.22 H new ATOM 0 HD3 LYS A 51 25.724 -65.909 -19.825 1.00 14.22 H new ATOM 0 HE2 LYS A 51 23.363 -66.142 -18.569 1.00 65.34 H new ATOM 0 HE3 LYS A 51 24.390 -66.465 -17.187 1.00 65.34 H new ATOM 0 HZ1 LYS A 51 23.885 -64.118 -17.373 1.00 41.10 H new ATOM 0 HZ2 LYS A 51 25.550 -64.372 -17.594 1.00 41.10 H new ATOM 0 HZ3 LYS A 51 24.554 -64.058 -18.933 1.00 41.10 H new ATOM 897 N LEU A 54 21.881 -74.136 -21.780 1.00 31.33 N ATOM 898 CA LEU A 54 20.784 -73.642 -22.605 1.00 44.12 C ATOM 899 C LEU A 54 21.138 -73.725 -24.087 1.00 11.23 C ATOM 900 O LEU A 54 20.258 -73.839 -24.939 1.00 61.04 O ATOM 901 CB LEU A 54 20.448 -72.198 -22.230 1.00 2.44 C ATOM 902 CG LEU A 54 21.375 -71.123 -22.799 1.00 2.14 C ATOM 903 CD1 LEU A 54 20.812 -70.565 -24.096 1.00 41.14 C ATOM 904 CD2 LEU A 54 21.586 -70.009 -21.784 1.00 11.41 C ATOM 0 HA LEU A 54 19.912 -74.271 -22.422 1.00 44.12 H new ATOM 0 HB2 LEU A 54 19.432 -71.985 -22.561 1.00 2.44 H new ATOM 0 HB3 LEU A 54 20.453 -72.116 -21.143 1.00 2.44 H new ATOM 0 HG LEU A 54 22.341 -71.580 -23.013 1.00 2.14 H new ATOM 0 HD11 LEU A 54 21.485 -69.801 -24.486 1.00 41.14 H new ATOM 0 HD12 LEU A 54 20.713 -71.369 -24.825 1.00 41.14 H new ATOM 0 HD13 LEU A 54 19.833 -70.124 -23.908 1.00 41.14 H new ATOM 0 HD21 LEU A 54 22.248 -69.253 -22.206 1.00 11.41 H new ATOM 0 HD22 LEU A 54 20.626 -69.554 -21.538 1.00 11.41 H new ATOM 0 HD23 LEU A 54 22.035 -70.421 -20.880 1.00 11.41 H new ATOM 916 N ALA A 55 22.432 -73.669 -24.385 1.00 52.41 N ATOM 917 CA ALA A 55 22.902 -73.742 -25.763 1.00 11.22 C ATOM 918 C ALA A 55 22.385 -74.999 -26.453 1.00 62.42 C ATOM 919 O ALA A 55 22.228 -75.029 -27.674 1.00 11.21 O ATOM 920 CB ALA A 55 24.422 -73.701 -25.805 1.00 23.35 C ATOM 0 H ALA A 55 23.173 -73.573 -23.691 1.00 52.41 H new ATOM 0 HA ALA A 55 22.512 -72.878 -26.300 1.00 11.22 H new ATOM 0 HB1 ALA A 55 24.759 -73.756 -26.840 1.00 23.35 H new ATOM 0 HB2 ALA A 55 24.773 -72.771 -25.358 1.00 23.35 H new ATOM 0 HB3 ALA A 55 24.824 -74.546 -25.247 1.00 23.35 H new ATOM 926 N ASP A 56 22.124 -76.036 -25.665 1.00 34.20 N ATOM 927 CA ASP A 56 21.624 -77.297 -26.201 1.00 20.23 C ATOM 928 C ASP A 56 20.378 -77.071 -27.052 1.00 3.53 C ATOM 929 O ASP A 56 20.103 -77.829 -27.981 1.00 0.11 O ATOM 930 CB ASP A 56 21.310 -78.270 -25.063 1.00 72.34 C ATOM 931 CG ASP A 56 19.985 -77.967 -24.391 1.00 42.12 C ATOM 932 OD1 ASP A 56 19.195 -78.911 -24.184 1.00 33.54 O ATOM 933 OD2 ASP A 56 19.739 -76.785 -24.072 1.00 23.20 O ATOM 0 H ASP A 56 22.250 -76.029 -24.653 1.00 34.20 H new ATOM 0 HA ASP A 56 22.400 -77.727 -26.834 1.00 20.23 H new ATOM 0 HB2 ASP A 56 21.292 -79.287 -25.454 1.00 72.34 H new ATOM 0 HB3 ASP A 56 22.108 -78.227 -24.322 1.00 72.34 H new ATOM 938 N ALA A 57 19.628 -76.023 -26.727 1.00 4.45 N ATOM 939 CA ALA A 57 18.413 -75.696 -27.461 1.00 52.34 C ATOM 940 C ALA A 57 18.694 -75.559 -28.954 1.00 14.31 C ATOM 941 O ALA A 57 17.838 -75.856 -29.786 1.00 70.23 O ATOM 942 CB ALA A 57 17.796 -74.415 -26.919 1.00 2.04 C ATOM 0 H ALA A 57 19.841 -75.386 -25.960 1.00 4.45 H new ATOM 0 HA ALA A 57 17.705 -76.513 -27.324 1.00 52.34 H new ATOM 0 HB1 ALA A 57 16.889 -74.183 -27.477 1.00 2.04 H new ATOM 0 HB2 ALA A 57 17.550 -74.547 -25.865 1.00 2.04 H new ATOM 0 HB3 ALA A 57 18.507 -73.595 -27.025 1.00 2.04 H new ATOM 948 N GLY A 58 19.899 -75.105 -29.286 1.00 32.43 N ATOM 949 CA GLY A 58 20.270 -74.936 -30.678 1.00 61.14 C ATOM 950 C GLY A 58 20.142 -76.221 -31.473 1.00 15.51 C ATOM 951 O GLY A 58 19.987 -76.191 -32.694 1.00 53.10 O ATOM 0 H GLY A 58 20.624 -74.851 -28.615 1.00 32.43 H new ATOM 0 HA2 GLY A 58 19.639 -74.170 -31.128 1.00 61.14 H new ATOM 0 HA3 GLY A 58 21.298 -74.578 -30.736 1.00 61.14 H new ATOM 955 N PHE A 59 20.207 -77.352 -30.780 1.00 23.43 N ATOM 956 CA PHE A 59 20.100 -78.654 -31.429 1.00 11.22 C ATOM 957 C PHE A 59 18.716 -78.842 -32.044 1.00 22.22 C ATOM 958 O PHE A 59 18.579 -79.414 -33.125 1.00 14.11 O ATOM 959 CB PHE A 59 20.381 -79.773 -30.424 1.00 74.22 C ATOM 960 CG PHE A 59 20.165 -81.150 -30.985 1.00 0.22 C ATOM 961 CD1 PHE A 59 21.200 -81.829 -31.606 1.00 64.22 C ATOM 962 CD2 PHE A 59 18.927 -81.764 -30.891 1.00 34.20 C ATOM 963 CE1 PHE A 59 21.005 -83.096 -32.123 1.00 25.31 C ATOM 964 CE2 PHE A 59 18.726 -83.031 -31.405 1.00 71.24 C ATOM 965 CZ PHE A 59 19.766 -83.698 -32.023 1.00 42.42 C ATOM 0 H PHE A 59 20.333 -77.394 -29.769 1.00 23.43 H new ATOM 0 HA PHE A 59 20.842 -78.697 -32.227 1.00 11.22 H new ATOM 0 HB2 PHE A 59 21.411 -79.688 -30.076 1.00 74.22 H new ATOM 0 HB3 PHE A 59 19.739 -79.639 -29.554 1.00 74.22 H new ATOM 0 HD1 PHE A 59 22.171 -81.363 -31.687 1.00 64.22 H new ATOM 0 HD2 PHE A 59 18.110 -81.247 -30.411 1.00 34.20 H new ATOM 0 HE1 PHE A 59 21.821 -83.615 -32.605 1.00 25.31 H new ATOM 0 HE2 PHE A 59 17.756 -83.499 -31.324 1.00 71.24 H new ATOM 0 HZ PHE A 59 19.611 -84.688 -32.427 1.00 42.42 H new ATOM 975 N MET A 60 17.694 -78.358 -31.346 1.00 42.41 N ATOM 976 CA MET A 60 16.321 -78.472 -31.823 1.00 51.14 C ATOM 977 C MET A 60 16.170 -77.836 -33.202 1.00 33.13 C ATOM 978 O MET A 60 15.435 -78.339 -34.052 1.00 34.04 O ATOM 979 CB MET A 60 15.358 -77.810 -30.835 1.00 62.43 C ATOM 980 CG MET A 60 13.901 -78.170 -31.074 1.00 13.12 C ATOM 981 SD MET A 60 13.086 -77.043 -32.222 1.00 64.43 S ATOM 982 CE MET A 60 11.773 -76.397 -31.189 1.00 64.43 C ATOM 0 H MET A 60 17.791 -77.883 -30.448 1.00 42.41 H new ATOM 0 HA MET A 60 16.077 -79.531 -31.902 1.00 51.14 H new ATOM 0 HB2 MET A 60 15.634 -78.100 -29.821 1.00 62.43 H new ATOM 0 HB3 MET A 60 15.472 -76.728 -30.899 1.00 62.43 H new ATOM 0 HG2 MET A 60 13.841 -79.186 -31.464 1.00 13.12 H new ATOM 0 HG3 MET A 60 13.368 -78.162 -30.123 1.00 13.12 H new ATOM 0 HE1 MET A 60 11.179 -75.683 -31.760 1.00 64.43 H new ATOM 0 HE2 MET A 60 11.135 -77.216 -30.856 1.00 64.43 H new ATOM 0 HE3 MET A 60 12.205 -75.898 -30.321 1.00 64.43 H new ATOM 992 N LYS A 61 16.870 -76.727 -33.417 1.00 33.42 N ATOM 993 CA LYS A 61 16.815 -76.023 -34.692 1.00 54.41 C ATOM 994 C LYS A 61 17.404 -76.875 -35.811 1.00 21.41 C ATOM 995 O LYS A 61 16.824 -76.985 -36.891 1.00 32.04 O ATOM 996 CB LYS A 61 17.569 -74.694 -34.597 1.00 70.42 C ATOM 997 CG LYS A 61 16.710 -73.540 -34.110 1.00 71.43 C ATOM 998 CD LYS A 61 16.181 -73.792 -32.708 1.00 51.32 C ATOM 999 CE LYS A 61 15.788 -72.494 -32.020 1.00 13.32 C ATOM 1000 NZ LYS A 61 14.391 -72.094 -32.346 1.00 34.24 N ATOM 0 H LYS A 61 17.482 -76.297 -32.724 1.00 33.42 H new ATOM 0 HA LYS A 61 15.769 -75.825 -34.924 1.00 54.41 H new ATOM 0 HB2 LYS A 61 18.417 -74.814 -33.923 1.00 70.42 H new ATOM 0 HB3 LYS A 61 17.975 -74.445 -35.578 1.00 70.42 H new ATOM 0 HG2 LYS A 61 17.295 -72.620 -34.119 1.00 71.43 H new ATOM 0 HG3 LYS A 61 15.874 -73.393 -34.794 1.00 71.43 H new ATOM 0 HD2 LYS A 61 15.317 -74.455 -32.757 1.00 51.32 H new ATOM 0 HD3 LYS A 61 16.941 -74.303 -32.117 1.00 51.32 H new ATOM 0 HE2 LYS A 61 15.890 -72.610 -30.941 1.00 13.32 H new ATOM 0 HE3 LYS A 61 16.473 -71.701 -32.322 1.00 13.32 H new ATOM 0 HZ1 LYS A 61 14.162 -71.205 -31.858 1.00 34.24 H new ATOM 0 HZ2 LYS A 61 14.299 -71.959 -33.373 1.00 34.24 H new ATOM 0 HZ3 LYS A 61 13.735 -72.839 -32.035 1.00 34.24 H new ATOM 1014 N GLN A 62 18.559 -77.478 -35.544 1.00 54.53 N ATOM 1015 CA GLN A 62 19.225 -78.321 -36.529 1.00 70.14 C ATOM 1016 C GLN A 62 18.334 -79.490 -36.937 1.00 23.24 C ATOM 1017 O GLN A 62 18.438 -80.004 -38.051 1.00 10.12 O ATOM 1018 CB GLN A 62 20.550 -78.844 -35.971 1.00 72.04 C ATOM 1019 CG GLN A 62 21.631 -77.780 -35.873 1.00 13.34 C ATOM 1020 CD GLN A 62 22.228 -77.428 -37.221 1.00 2.23 C ATOM 1021 OE1 GLN A 62 21.764 -76.510 -37.898 1.00 72.41 O ATOM 1022 NE2 GLN A 62 23.265 -78.157 -37.618 1.00 35.03 N ATOM 0 H GLN A 62 19.052 -77.398 -34.655 1.00 54.53 H new ATOM 0 HA GLN A 62 19.425 -77.715 -37.413 1.00 70.14 H new ATOM 0 HB2 GLN A 62 20.376 -79.266 -34.981 1.00 72.04 H new ATOM 0 HB3 GLN A 62 20.907 -79.655 -36.605 1.00 72.04 H new ATOM 0 HG2 GLN A 62 21.211 -76.882 -35.420 1.00 13.34 H new ATOM 0 HG3 GLN A 62 22.422 -78.131 -35.210 1.00 13.34 H new ATOM 0 HE21 GLN A 62 23.617 -78.908 -37.025 1.00 35.03 H new ATOM 0 HE22 GLN A 62 23.709 -77.965 -38.516 1.00 35.03 H new ATOM 1031 N TYR A 63 17.460 -79.906 -36.027 1.00 61.01 N ATOM 1032 CA TYR A 63 16.553 -81.017 -36.291 1.00 11.34 C ATOM 1033 C TYR A 63 15.214 -80.513 -36.819 1.00 54.55 C ATOM 1034 O TYR A 63 14.222 -81.241 -36.826 1.00 40.33 O ATOM 1035 CB TYR A 63 16.335 -81.838 -35.018 1.00 42.45 C ATOM 1036 CG TYR A 63 15.715 -83.193 -35.271 1.00 74.03 C ATOM 1037 CD1 TYR A 63 16.454 -84.222 -35.842 1.00 3.15 C ATOM 1038 CD2 TYR A 63 14.389 -83.445 -34.941 1.00 52.30 C ATOM 1039 CE1 TYR A 63 15.891 -85.462 -36.075 1.00 44.21 C ATOM 1040 CE2 TYR A 63 13.818 -84.682 -35.170 1.00 1.24 C ATOM 1041 CZ TYR A 63 14.573 -85.687 -35.737 1.00 3.11 C ATOM 1042 OH TYR A 63 14.008 -86.920 -35.968 1.00 21.25 O ATOM 0 H TYR A 63 17.360 -79.491 -35.101 1.00 61.01 H new ATOM 0 HA TYR A 63 17.008 -81.651 -37.052 1.00 11.34 H new ATOM 0 HB2 TYR A 63 17.292 -81.974 -34.515 1.00 42.45 H new ATOM 0 HB3 TYR A 63 15.695 -81.276 -34.338 1.00 42.45 H new ATOM 0 HD1 TYR A 63 17.486 -84.049 -36.108 1.00 3.15 H new ATOM 0 HD2 TYR A 63 13.794 -82.660 -34.498 1.00 52.30 H new ATOM 0 HE1 TYR A 63 16.480 -86.251 -36.519 1.00 44.21 H new ATOM 0 HE2 TYR A 63 12.786 -84.861 -34.906 1.00 1.24 H new ATOM 0 HH TYR A 63 13.074 -86.912 -35.672 1.00 21.25 H new ATOM 1052 N GLY A 64 15.194 -79.259 -37.263 1.00 72.22 N ATOM 1053 CA GLY A 64 13.972 -78.678 -37.789 1.00 4.43 C ATOM 1054 C GLY A 64 13.857 -78.833 -39.292 1.00 55.31 C ATOM 1055 O GLY A 64 14.589 -78.193 -40.046 1.00 72.11 O ATOM 0 H GLY A 64 16.002 -78.636 -37.268 1.00 72.22 H new ATOM 0 HA2 GLY A 64 13.114 -79.151 -37.311 1.00 4.43 H new ATOM 0 HA3 GLY A 64 13.937 -77.619 -37.532 1.00 4.43 H new