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 X(o=0,f=-0.19) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.015 X(o=-0.015,f=0) USER MOD Single : A 14 MET CE :methyl 165:sc= -0.0256 (180deg=-0.319) USER MOD Single : A 42 SER OG : rot 28:sc= 0.134 USER MOD Single : A 50 ASN : amide:sc= -0.657 K(o=-0.66,f=-3.5!) 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+ 157:sc= -0.0467 (180deg=-0.339) USER MOD Single : A 62 GLN : amide:sc= -0.676 K(o=-0.68,f=-0.046) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 6.976 -22.790 -5.926 1.00 71.33 N ATOM 92 CA GLU A 6 7.925 -23.486 -6.788 1.00 12.22 C ATOM 93 C GLU A 6 9.355 -23.043 -6.491 1.00 73.01 C ATOM 94 O GLU A 6 10.314 -23.611 -7.014 1.00 34.10 O ATOM 95 CB GLU A 6 7.595 -23.229 -8.260 1.00 13.14 C ATOM 96 CG GLU A 6 6.176 -23.615 -8.642 1.00 33.35 C ATOM 97 CD GLU A 6 6.080 -25.033 -9.172 1.00 52.41 C ATOM 98 OE1 GLU A 6 5.233 -25.278 -10.057 1.00 22.00 O ATOM 99 OE2 GLU A 6 6.850 -25.896 -8.703 1.00 3.21 O ATOM 0 HA GLU A 6 7.844 -24.554 -6.587 1.00 12.22 H new ATOM 0 HB2 GLU A 6 7.746 -22.172 -8.478 1.00 13.14 H new ATOM 0 HB3 GLU A 6 8.294 -23.786 -8.883 1.00 13.14 H new ATOM 0 HG2 GLU A 6 5.528 -23.512 -7.771 1.00 33.35 H new ATOM 0 HG3 GLU A 6 5.806 -22.923 -9.398 1.00 33.35 H new ATOM 106 N VAL A 7 9.490 -22.024 -5.648 1.00 54.13 N ATOM 107 CA VAL A 7 10.801 -21.504 -5.281 1.00 24.21 C ATOM 108 C VAL A 7 11.732 -22.626 -4.834 1.00 74.41 C ATOM 109 O VAL A 7 12.946 -22.554 -5.025 1.00 52.10 O ATOM 110 CB VAL A 7 10.696 -20.460 -4.153 1.00 73.24 C ATOM 111 CG1 VAL A 7 10.066 -19.176 -4.671 1.00 74.44 C ATOM 112 CG2 VAL A 7 9.901 -21.019 -2.983 1.00 21.41 C ATOM 0 H VAL A 7 8.707 -21.542 -5.206 1.00 54.13 H new ATOM 0 HA VAL A 7 11.212 -21.027 -6.171 1.00 24.21 H new ATOM 0 HB VAL A 7 11.701 -20.227 -3.802 1.00 73.24 H new ATOM 0 HG11 VAL A 7 10.000 -18.450 -3.860 1.00 74.44 H new ATOM 0 HG12 VAL A 7 10.680 -18.768 -5.474 1.00 74.44 H new ATOM 0 HG13 VAL A 7 9.066 -19.388 -5.050 1.00 74.44 H new ATOM 0 HG21 VAL A 7 9.837 -20.268 -2.195 1.00 21.41 H new ATOM 0 HG22 VAL A 7 8.897 -21.281 -3.317 1.00 21.41 H new ATOM 0 HG23 VAL A 7 10.399 -21.909 -2.597 1.00 21.41 H new ATOM 122 N PHE A 8 11.154 -23.664 -4.239 1.00 20.45 N ATOM 123 CA PHE A 8 11.931 -24.803 -3.764 1.00 24.15 C ATOM 124 C PHE A 8 12.833 -25.345 -4.869 1.00 32.31 C ATOM 125 O PHE A 8 13.910 -25.876 -4.601 1.00 62.22 O ATOM 126 CB PHE A 8 11.001 -25.909 -3.261 1.00 11.34 C ATOM 127 CG PHE A 8 10.395 -26.730 -4.363 1.00 24.13 C ATOM 128 CD1 PHE A 8 10.738 -28.063 -4.520 1.00 24.23 C ATOM 129 CD2 PHE A 8 9.483 -26.169 -5.242 1.00 44.30 C ATOM 130 CE1 PHE A 8 10.183 -28.822 -5.533 1.00 32.13 C ATOM 131 CE2 PHE A 8 8.924 -26.923 -6.256 1.00 43.44 C ATOM 132 CZ PHE A 8 9.275 -28.251 -6.403 1.00 2.53 C ATOM 0 H PHE A 8 10.150 -23.740 -4.074 1.00 20.45 H new ATOM 0 HA PHE A 8 12.559 -24.464 -2.940 1.00 24.15 H new ATOM 0 HB2 PHE A 8 11.559 -26.566 -2.594 1.00 11.34 H new ATOM 0 HB3 PHE A 8 10.202 -25.460 -2.671 1.00 11.34 H new ATOM 0 HD1 PHE A 8 11.448 -28.515 -3.843 1.00 24.23 H new ATOM 0 HD2 PHE A 8 9.206 -25.131 -5.134 1.00 44.30 H new ATOM 0 HE1 PHE A 8 10.459 -29.860 -5.644 1.00 32.13 H new ATOM 0 HE2 PHE A 8 8.213 -26.474 -6.934 1.00 43.44 H new ATOM 0 HZ PHE A 8 8.840 -28.841 -7.196 1.00 2.53 H new ATOM 142 N ALA A 9 12.383 -25.208 -6.112 1.00 10.42 N ATOM 143 CA ALA A 9 13.148 -25.682 -7.258 1.00 44.31 C ATOM 144 C ALA A 9 14.568 -25.124 -7.239 1.00 75.03 C ATOM 145 O ALA A 9 15.512 -25.792 -7.660 1.00 55.24 O ATOM 146 CB ALA A 9 12.447 -25.302 -8.554 1.00 64.42 C ATOM 0 H ALA A 9 11.492 -24.772 -6.351 1.00 10.42 H new ATOM 0 HA ALA A 9 13.212 -26.768 -7.197 1.00 44.31 H new ATOM 0 HB1 ALA A 9 13.030 -25.662 -9.402 1.00 64.42 H new ATOM 0 HB2 ALA A 9 11.455 -25.753 -8.577 1.00 64.42 H new ATOM 0 HB3 ALA A 9 12.354 -24.218 -8.613 1.00 64.42 H new ATOM 152 N GLN A 10 14.710 -23.897 -6.749 1.00 53.22 N ATOM 153 CA GLN A 10 16.014 -23.250 -6.677 1.00 44.35 C ATOM 154 C GLN A 10 16.767 -23.679 -5.422 1.00 54.20 C ATOM 155 O GLN A 10 17.982 -23.870 -5.449 1.00 64.22 O ATOM 156 CB GLN A 10 15.854 -21.729 -6.696 1.00 4.54 C ATOM 157 CG GLN A 10 17.171 -20.980 -6.825 1.00 1.15 C ATOM 158 CD GLN A 10 16.988 -19.475 -6.840 1.00 32.11 C ATOM 159 OE1 GLN A 10 16.104 -18.953 -7.519 1.00 54.24 O ATOM 160 NE2 GLN A 10 17.825 -18.769 -6.089 1.00 15.23 N ATOM 0 H GLN A 10 13.938 -23.331 -6.396 1.00 53.22 H new ATOM 0 HA GLN A 10 16.593 -23.558 -7.548 1.00 44.35 H new ATOM 0 HB2 GLN A 10 15.205 -21.451 -7.526 1.00 4.54 H new ATOM 0 HB3 GLN A 10 15.354 -21.413 -5.780 1.00 4.54 H new ATOM 0 HG2 GLN A 10 17.823 -21.255 -5.996 1.00 1.15 H new ATOM 0 HG3 GLN A 10 17.673 -21.290 -7.742 1.00 1.15 H new ATOM 0 HE21 GLN A 10 18.543 -19.243 -5.542 1.00 15.23 H new ATOM 0 HE22 GLN A 10 17.750 -17.752 -6.059 1.00 15.23 H new ATOM 169 N VAL A 11 16.035 -23.828 -4.322 1.00 24.01 N ATOM 170 CA VAL A 11 16.633 -24.235 -3.056 1.00 63.31 C ATOM 171 C VAL A 11 17.393 -25.549 -3.204 1.00 41.45 C ATOM 172 O VAL A 11 18.391 -25.782 -2.522 1.00 32.40 O ATOM 173 CB VAL A 11 15.566 -24.394 -1.957 1.00 2.44 C ATOM 174 CG1 VAL A 11 16.207 -24.835 -0.650 1.00 3.13 C ATOM 175 CG2 VAL A 11 14.797 -23.095 -1.771 1.00 13.34 C ATOM 0 H VAL A 11 15.028 -23.673 -4.282 1.00 24.01 H new ATOM 0 HA VAL A 11 17.328 -23.447 -2.767 1.00 63.31 H new ATOM 0 HB VAL A 11 14.862 -25.166 -2.267 1.00 2.44 H new ATOM 0 HG11 VAL A 11 15.438 -24.942 0.115 1.00 3.13 H new ATOM 0 HG12 VAL A 11 16.709 -25.791 -0.796 1.00 3.13 H new ATOM 0 HG13 VAL A 11 16.934 -24.088 -0.331 1.00 3.13 H new ATOM 0 HG21 VAL A 11 14.047 -23.225 -0.991 1.00 13.34 H new ATOM 0 HG22 VAL A 11 15.487 -22.302 -1.483 1.00 13.34 H new ATOM 0 HG23 VAL A 11 14.305 -22.826 -2.706 1.00 13.34 H new ATOM 185 N LYS A 12 16.915 -26.404 -4.102 1.00 20.23 N ATOM 186 CA LYS A 12 17.549 -27.695 -4.343 1.00 2.22 C ATOM 187 C LYS A 12 19.036 -27.524 -4.640 1.00 15.42 C ATOM 188 O LYS A 12 19.844 -28.398 -4.329 1.00 12.13 O ATOM 189 CB LYS A 12 16.865 -28.413 -5.508 1.00 52.31 C ATOM 190 CG LYS A 12 15.895 -29.496 -5.070 1.00 14.04 C ATOM 191 CD LYS A 12 14.535 -28.917 -4.716 1.00 1.15 C ATOM 192 CE LYS A 12 14.450 -28.556 -3.240 1.00 42.45 C ATOM 193 NZ LYS A 12 13.940 -29.689 -2.420 1.00 51.13 N ATOM 0 H LYS A 12 16.090 -26.226 -4.675 1.00 20.23 H new ATOM 0 HA LYS A 12 17.443 -28.297 -3.441 1.00 2.22 H new ATOM 0 HB2 LYS A 12 16.330 -27.680 -6.111 1.00 52.31 H new ATOM 0 HB3 LYS A 12 17.627 -28.857 -6.148 1.00 52.31 H new ATOM 0 HG2 LYS A 12 15.782 -30.229 -5.868 1.00 14.04 H new ATOM 0 HG3 LYS A 12 16.302 -30.024 -4.208 1.00 14.04 H new ATOM 0 HD2 LYS A 12 14.348 -28.029 -5.320 1.00 1.15 H new ATOM 0 HD3 LYS A 12 13.756 -29.639 -4.961 1.00 1.15 H new ATOM 0 HE2 LYS A 12 15.436 -28.263 -2.881 1.00 42.45 H new ATOM 0 HE3 LYS A 12 13.796 -27.693 -3.114 1.00 42.45 H new ATOM 0 HZ1 LYS A 12 13.897 -29.403 -1.421 1.00 51.13 H new ATOM 0 HZ2 LYS A 12 12.988 -29.953 -2.746 1.00 51.13 H new ATOM 0 HZ3 LYS A 12 14.578 -30.504 -2.519 1.00 51.13 H new ATOM 207 N GLN A 13 19.388 -26.392 -5.242 1.00 33.14 N ATOM 208 CA GLN A 13 20.777 -26.107 -5.579 1.00 63.41 C ATOM 209 C GLN A 13 21.671 -26.220 -4.348 1.00 74.11 C ATOM 210 O GLN A 13 22.725 -26.853 -4.391 1.00 1.14 O ATOM 211 CB GLN A 13 20.900 -24.709 -6.187 1.00 24.01 C ATOM 212 CG GLN A 13 22.104 -24.547 -7.101 1.00 4.45 C ATOM 213 CD GLN A 13 21.767 -24.787 -8.559 1.00 21.12 C ATOM 214 OE1 GLN A 13 22.203 -25.773 -9.154 1.00 51.13 O ATOM 215 NE2 GLN A 13 20.987 -23.885 -9.143 1.00 32.23 N ATOM 0 H GLN A 13 18.731 -25.658 -5.506 1.00 33.14 H new ATOM 0 HA GLN A 13 21.105 -26.844 -6.312 1.00 63.41 H new ATOM 0 HB2 GLN A 13 19.994 -24.486 -6.750 1.00 24.01 H new ATOM 0 HB3 GLN A 13 20.964 -23.976 -5.383 1.00 24.01 H new ATOM 0 HG2 GLN A 13 22.509 -23.542 -6.987 1.00 4.45 H new ATOM 0 HG3 GLN A 13 22.885 -25.242 -6.793 1.00 4.45 H new ATOM 0 HE21 GLN A 13 20.648 -23.083 -8.612 1.00 32.23 H new ATOM 0 HE22 GLN A 13 20.726 -23.994 -10.123 1.00 32.23 H new ATOM 224 N MET A 14 21.241 -25.602 -3.253 1.00 2.31 N ATOM 225 CA MET A 14 22.002 -25.634 -2.009 1.00 45.35 C ATOM 226 C MET A 14 23.423 -25.122 -2.228 1.00 72.43 C ATOM 227 O MET A 14 24.344 -25.489 -1.498 1.00 41.13 O ATOM 228 CB MET A 14 22.041 -27.056 -1.447 1.00 11.25 C ATOM 229 CG MET A 14 20.706 -27.526 -0.892 1.00 2.15 C ATOM 230 SD MET A 14 20.756 -29.234 -0.315 1.00 43.33 S ATOM 231 CE MET A 14 21.839 -29.081 1.103 1.00 3.21 C ATOM 0 H MET A 14 20.370 -25.073 -3.202 1.00 2.31 H new ATOM 0 HA MET A 14 21.506 -24.981 -1.291 1.00 45.35 H new ATOM 0 HB2 MET A 14 22.360 -27.740 -2.233 1.00 11.25 H new ATOM 0 HB3 MET A 14 22.791 -27.106 -0.658 1.00 11.25 H new ATOM 0 HG2 MET A 14 20.411 -26.877 -0.068 1.00 2.15 H new ATOM 0 HG3 MET A 14 19.942 -27.429 -1.663 1.00 2.15 H new ATOM 0 HE1 MET A 14 21.761 -29.977 1.719 1.00 3.21 H new ATOM 0 HE2 MET A 14 22.868 -28.962 0.764 1.00 3.21 H new ATOM 0 HE3 MET A 14 21.548 -28.210 1.691 1.00 3.21 H new ATOM 696 N SER A 42 20.084 -56.751 -13.614 1.00 22.15 N ATOM 697 CA SER A 42 20.385 -56.969 -15.024 1.00 33.03 C ATOM 698 C SER A 42 20.022 -58.390 -15.443 1.00 74.22 C ATOM 699 O SER A 42 20.805 -59.075 -16.101 1.00 23.11 O ATOM 700 CB SER A 42 21.867 -56.707 -15.297 1.00 60.44 C ATOM 701 OG SER A 42 22.247 -55.416 -14.856 1.00 11.44 O ATOM 0 HA SER A 42 19.786 -56.272 -15.610 1.00 33.03 H new ATOM 0 HB2 SER A 42 22.472 -57.460 -14.791 1.00 60.44 H new ATOM 0 HB3 SER A 42 22.066 -56.803 -16.364 1.00 60.44 H new ATOM 0 HG SER A 42 21.672 -55.142 -14.111 1.00 11.44 H new ATOM 707 N PHE A 43 18.827 -58.827 -15.058 1.00 23.34 N ATOM 708 CA PHE A 43 18.359 -60.167 -15.392 1.00 20.21 C ATOM 709 C PHE A 43 17.920 -60.242 -16.851 1.00 42.55 C ATOM 710 O PHE A 43 17.862 -61.322 -17.439 1.00 34.34 O ATOM 711 CB PHE A 43 17.199 -60.568 -14.478 1.00 2.01 C ATOM 712 CG PHE A 43 15.954 -59.758 -14.699 1.00 40.32 C ATOM 713 CD1 PHE A 43 15.001 -60.164 -15.619 1.00 64.25 C ATOM 714 CD2 PHE A 43 15.736 -58.589 -13.987 1.00 65.11 C ATOM 715 CE1 PHE A 43 13.854 -59.421 -15.825 1.00 63.13 C ATOM 716 CE2 PHE A 43 14.591 -57.842 -14.188 1.00 61.23 C ATOM 717 CZ PHE A 43 13.649 -58.258 -15.109 1.00 45.04 C ATOM 0 H PHE A 43 18.165 -58.273 -14.515 1.00 23.34 H new ATOM 0 HA PHE A 43 19.186 -60.861 -15.243 1.00 20.21 H new ATOM 0 HB2 PHE A 43 16.970 -61.622 -14.636 1.00 2.01 H new ATOM 0 HB3 PHE A 43 17.512 -60.462 -13.439 1.00 2.01 H new ATOM 0 HD1 PHE A 43 15.156 -61.072 -16.182 1.00 64.25 H new ATOM 0 HD2 PHE A 43 16.470 -58.258 -13.267 1.00 65.11 H new ATOM 0 HE1 PHE A 43 13.119 -59.749 -16.545 1.00 63.13 H new ATOM 0 HE2 PHE A 43 14.433 -56.934 -13.626 1.00 61.23 H new ATOM 0 HZ PHE A 43 12.754 -57.675 -15.269 1.00 45.04 H new ATOM 727 N ILE A 44 17.613 -59.086 -17.430 1.00 53.41 N ATOM 728 CA ILE A 44 17.180 -59.019 -18.820 1.00 71.24 C ATOM 729 C ILE A 44 18.153 -59.755 -19.735 1.00 3.10 C ATOM 730 O ILE A 44 17.755 -60.326 -20.749 1.00 62.33 O ATOM 731 CB ILE A 44 17.045 -57.562 -19.299 1.00 1.50 C ATOM 732 CG1 ILE A 44 16.048 -56.803 -18.421 1.00 32.54 C ATOM 733 CG2 ILE A 44 16.613 -57.521 -20.757 1.00 51.31 C ATOM 734 CD1 ILE A 44 14.634 -57.334 -18.516 1.00 2.44 C ATOM 0 H ILE A 44 17.656 -58.183 -16.958 1.00 53.41 H new ATOM 0 HA ILE A 44 16.203 -59.500 -18.869 1.00 71.24 H new ATOM 0 HB ILE A 44 18.017 -57.077 -19.215 1.00 1.50 H new ATOM 0 HG12 ILE A 44 16.378 -56.854 -17.383 1.00 32.54 H new ATOM 0 HG13 ILE A 44 16.053 -55.751 -18.706 1.00 32.54 H new ATOM 0 HG21 ILE A 44 16.522 -56.484 -21.081 1.00 51.31 H new ATOM 0 HG22 ILE A 44 17.357 -58.029 -21.371 1.00 51.31 H new ATOM 0 HG23 ILE A 44 15.650 -58.021 -20.865 1.00 51.31 H new ATOM 0 HD11 ILE A 44 13.981 -56.749 -17.868 1.00 2.44 H new ATOM 0 HD12 ILE A 44 14.285 -57.258 -19.546 1.00 2.44 H new ATOM 0 HD13 ILE A 44 14.616 -58.378 -18.203 1.00 2.44 H new ATOM 746 N GLU A 45 19.431 -59.737 -19.367 1.00 73.23 N ATOM 747 CA GLU A 45 20.461 -60.404 -20.155 1.00 31.01 C ATOM 748 C GLU A 45 20.106 -61.870 -20.386 1.00 15.00 C ATOM 749 O GLU A 45 20.467 -62.454 -21.408 1.00 2.23 O ATOM 750 CB GLU A 45 21.817 -60.301 -19.454 1.00 10.03 C ATOM 751 CG GLU A 45 22.285 -58.871 -19.241 1.00 63.24 C ATOM 752 CD GLU A 45 22.056 -57.995 -20.458 1.00 32.42 C ATOM 753 OE1 GLU A 45 21.029 -57.285 -20.492 1.00 31.44 O ATOM 754 OE2 GLU A 45 22.902 -58.020 -21.375 1.00 42.05 O ATOM 0 H GLU A 45 19.777 -59.269 -18.530 1.00 73.23 H new ATOM 0 HA GLU A 45 20.521 -59.906 -21.123 1.00 31.01 H new ATOM 0 HB2 GLU A 45 21.756 -60.802 -18.488 1.00 10.03 H new ATOM 0 HB3 GLU A 45 22.563 -60.834 -20.043 1.00 10.03 H new ATOM 0 HG2 GLU A 45 21.760 -58.444 -18.387 1.00 63.24 H new ATOM 0 HG3 GLU A 45 23.347 -58.873 -18.994 1.00 63.24 H new ATOM 761 N ASP A 46 19.396 -62.458 -19.429 1.00 72.25 N ATOM 762 CA ASP A 46 18.990 -63.856 -19.528 1.00 5.43 C ATOM 763 C ASP A 46 18.174 -64.097 -20.794 1.00 1.15 C ATOM 764 O ASP A 46 18.145 -65.208 -21.324 1.00 62.21 O ATOM 765 CB ASP A 46 18.178 -64.261 -18.297 1.00 10.21 C ATOM 766 CG ASP A 46 18.276 -65.744 -18.001 1.00 25.51 C ATOM 767 OD1 ASP A 46 17.434 -66.254 -17.232 1.00 41.31 O ATOM 768 OD2 ASP A 46 19.195 -66.397 -18.539 1.00 4.52 O ATOM 0 H ASP A 46 19.090 -61.989 -18.577 1.00 72.25 H new ATOM 0 HA ASP A 46 19.891 -64.468 -19.577 1.00 5.43 H new ATOM 0 HB2 ASP A 46 18.529 -63.697 -17.433 1.00 10.21 H new ATOM 0 HB3 ASP A 46 17.133 -63.992 -18.450 1.00 10.21 H new ATOM 773 N LEU A 47 17.511 -63.050 -21.272 1.00 70.11 N ATOM 774 CA LEU A 47 16.692 -63.148 -22.476 1.00 4.13 C ATOM 775 C LEU A 47 17.517 -63.654 -23.655 1.00 52.42 C ATOM 776 O LEU A 47 17.000 -64.335 -24.541 1.00 75.42 O ATOM 777 CB LEU A 47 16.081 -61.787 -22.812 1.00 50.24 C ATOM 778 CG LEU A 47 14.766 -61.816 -23.593 1.00 23.12 C ATOM 779 CD1 LEU A 47 13.607 -62.166 -22.673 1.00 21.02 C ATOM 780 CD2 LEU A 47 14.522 -60.479 -24.277 1.00 1.24 C ATOM 0 H LEU A 47 17.524 -62.124 -20.845 1.00 70.11 H new ATOM 0 HA LEU A 47 15.891 -63.862 -22.285 1.00 4.13 H new ATOM 0 HB2 LEU A 47 15.915 -61.246 -21.881 1.00 50.24 H new ATOM 0 HB3 LEU A 47 16.810 -61.216 -23.387 1.00 50.24 H new ATOM 0 HG LEU A 47 14.839 -62.586 -24.361 1.00 23.12 H new ATOM 0 HD11 LEU A 47 12.680 -62.182 -23.246 1.00 21.02 H new ATOM 0 HD12 LEU A 47 13.777 -63.148 -22.231 1.00 21.02 H new ATOM 0 HD13 LEU A 47 13.532 -61.420 -21.882 1.00 21.02 H new ATOM 0 HD21 LEU A 47 13.582 -60.518 -24.828 1.00 1.24 H new ATOM 0 HD22 LEU A 47 14.470 -59.690 -23.526 1.00 1.24 H new ATOM 0 HD23 LEU A 47 15.339 -60.269 -24.968 1.00 1.24 H new ATOM 792 N LEU A 48 18.802 -63.317 -23.659 1.00 71.35 N ATOM 793 CA LEU A 48 19.700 -63.739 -24.729 1.00 73.21 C ATOM 794 C LEU A 48 19.922 -65.248 -24.690 1.00 40.22 C ATOM 795 O LEU A 48 20.051 -65.894 -25.730 1.00 43.12 O ATOM 796 CB LEU A 48 21.040 -63.011 -24.613 1.00 61.55 C ATOM 797 CG LEU A 48 21.070 -61.573 -25.131 1.00 13.12 C ATOM 798 CD1 LEU A 48 22.279 -60.832 -24.581 1.00 32.54 C ATOM 799 CD2 LEU A 48 21.077 -61.553 -26.652 1.00 60.44 C ATOM 0 H LEU A 48 19.246 -62.753 -22.934 1.00 71.35 H new ATOM 0 HA LEU A 48 19.236 -63.484 -25.682 1.00 73.21 H new ATOM 0 HB2 LEU A 48 21.337 -63.004 -23.564 1.00 61.55 H new ATOM 0 HB3 LEU A 48 21.791 -63.586 -25.154 1.00 61.55 H new ATOM 0 HG LEU A 48 20.170 -61.065 -24.785 1.00 13.12 H new ATOM 0 HD11 LEU A 48 22.283 -59.810 -24.961 1.00 32.54 H new ATOM 0 HD12 LEU A 48 22.231 -60.814 -23.492 1.00 32.54 H new ATOM 0 HD13 LEU A 48 23.191 -61.340 -24.895 1.00 32.54 H new ATOM 0 HD21 LEU A 48 21.098 -60.521 -27.002 1.00 60.44 H new ATOM 0 HD22 LEU A 48 21.958 -62.079 -27.019 1.00 60.44 H new ATOM 0 HD23 LEU A 48 20.179 -62.045 -27.026 1.00 60.44 H new ATOM 811 N PHE A 49 19.963 -65.804 -23.484 1.00 5.52 N ATOM 812 CA PHE A 49 20.169 -67.237 -23.309 1.00 13.41 C ATOM 813 C PHE A 49 19.001 -68.028 -23.891 1.00 22.33 C ATOM 814 O PHE A 49 19.167 -69.164 -24.333 1.00 70.11 O ATOM 815 CB PHE A 49 20.338 -67.572 -21.826 1.00 1.14 C ATOM 816 CG PHE A 49 21.761 -67.489 -21.351 1.00 13.51 C ATOM 817 CD1 PHE A 49 22.302 -68.492 -20.564 1.00 1.25 C ATOM 818 CD2 PHE A 49 22.556 -66.407 -21.692 1.00 3.54 C ATOM 819 CE1 PHE A 49 23.611 -68.418 -20.125 1.00 71.52 C ATOM 820 CE2 PHE A 49 23.866 -66.328 -21.257 1.00 12.13 C ATOM 821 CZ PHE A 49 24.393 -67.334 -20.472 1.00 24.45 C ATOM 0 H PHE A 49 19.856 -65.284 -22.613 1.00 5.52 H new ATOM 0 HA PHE A 49 21.077 -67.517 -23.843 1.00 13.41 H new ATOM 0 HB2 PHE A 49 19.726 -66.890 -21.236 1.00 1.14 H new ATOM 0 HB3 PHE A 49 19.961 -68.578 -21.644 1.00 1.14 H new ATOM 0 HD1 PHE A 49 21.694 -69.342 -20.290 1.00 1.25 H new ATOM 0 HD2 PHE A 49 22.148 -65.616 -22.304 1.00 3.54 H new ATOM 0 HE1 PHE A 49 24.021 -69.207 -19.512 1.00 71.52 H new ATOM 0 HE2 PHE A 49 24.476 -65.480 -21.531 1.00 12.13 H new ATOM 0 HZ PHE A 49 25.416 -67.273 -20.130 1.00 24.45 H new ATOM 831 N ASN A 50 17.820 -67.419 -23.886 1.00 30.05 N ATOM 832 CA ASN A 50 16.624 -68.067 -24.411 1.00 53.45 C ATOM 833 C ASN A 50 16.850 -68.548 -25.842 1.00 13.35 C ATOM 834 O ASN A 50 16.325 -69.584 -26.250 1.00 41.12 O ATOM 835 CB ASN A 50 15.436 -67.103 -24.367 1.00 72.32 C ATOM 836 CG ASN A 50 15.045 -66.732 -22.950 1.00 0.02 C ATOM 837 OD1 ASN A 50 15.860 -66.217 -22.184 1.00 21.31 O ATOM 838 ND2 ASN A 50 13.792 -66.992 -22.594 1.00 64.51 N ATOM 0 H ASN A 50 17.666 -66.478 -23.524 1.00 30.05 H new ATOM 0 HA ASN A 50 16.405 -68.932 -23.786 1.00 53.45 H new ATOM 0 HB2 ASN A 50 15.685 -66.198 -24.921 1.00 72.32 H new ATOM 0 HB3 ASN A 50 14.583 -67.559 -24.869 1.00 72.32 H new ATOM 0 HD21 ASN A 50 13.471 -66.764 -21.653 1.00 64.51 H new ATOM 0 HD22 ASN A 50 13.150 -67.420 -23.262 1.00 64.51 H new ATOM 845 N LYS A 51 17.635 -67.788 -26.598 1.00 74.33 N ATOM 846 CA LYS A 51 17.933 -68.136 -27.982 1.00 71.44 C ATOM 847 C LYS A 51 18.718 -69.442 -28.058 1.00 72.20 C ATOM 848 O LYS A 51 18.419 -70.311 -28.877 1.00 33.41 O ATOM 849 CB LYS A 51 18.726 -67.013 -28.653 1.00 2.41 C ATOM 850 CG LYS A 51 17.855 -65.896 -29.201 1.00 75.35 C ATOM 851 CD LYS A 51 18.503 -65.219 -30.397 1.00 73.03 C ATOM 852 CE LYS A 51 19.693 -64.369 -29.979 1.00 54.12 C ATOM 853 NZ LYS A 51 20.477 -63.897 -31.154 1.00 1.04 N ATOM 0 H LYS A 51 18.076 -66.927 -26.275 1.00 74.33 H new ATOM 0 HA LYS A 51 16.988 -68.269 -28.508 1.00 71.44 H new ATOM 0 HB2 LYS A 51 19.428 -66.594 -27.932 1.00 2.41 H new ATOM 0 HB3 LYS A 51 19.318 -67.433 -29.466 1.00 2.41 H new ATOM 0 HG2 LYS A 51 16.885 -66.299 -29.492 1.00 75.35 H new ATOM 0 HG3 LYS A 51 17.673 -65.159 -28.419 1.00 75.35 H new ATOM 0 HD2 LYS A 51 18.828 -65.975 -31.112 1.00 73.03 H new ATOM 0 HD3 LYS A 51 17.768 -64.594 -30.905 1.00 73.03 H new ATOM 0 HE2 LYS A 51 19.343 -63.510 -29.407 1.00 54.12 H new ATOM 0 HE3 LYS A 51 20.340 -64.948 -29.320 1.00 54.12 H new ATOM 0 HZ1 LYS A 51 21.279 -63.321 -30.827 1.00 1.04 H new ATOM 0 HZ2 LYS A 51 20.833 -64.717 -31.686 1.00 1.04 H new ATOM 0 HZ3 LYS A 51 19.867 -63.323 -31.770 1.00 1.04 H new ATOM 897 N LEU A 54 19.182 -74.810 -24.925 1.00 3.52 N ATOM 898 CA LEU A 54 19.532 -76.220 -25.056 1.00 51.22 C ATOM 899 C LEU A 54 20.426 -76.448 -26.271 1.00 22.35 C ATOM 900 O LEU A 54 20.772 -77.584 -26.594 1.00 22.11 O ATOM 901 CB LEU A 54 18.266 -77.070 -25.173 1.00 60.55 C ATOM 902 CG LEU A 54 17.655 -77.549 -23.856 1.00 74.12 C ATOM 903 CD1 LEU A 54 16.828 -76.443 -23.218 1.00 60.25 C ATOM 904 CD2 LEU A 54 16.804 -78.790 -24.083 1.00 33.20 C ATOM 0 HA LEU A 54 20.081 -76.518 -24.163 1.00 51.22 H new ATOM 0 HB2 LEU A 54 17.514 -76.493 -25.711 1.00 60.55 H new ATOM 0 HB3 LEU A 54 18.494 -77.944 -25.783 1.00 60.55 H new ATOM 0 HG LEU A 54 18.465 -77.808 -23.175 1.00 74.12 H new ATOM 0 HD11 LEU A 54 16.401 -76.802 -22.282 1.00 60.25 H new ATOM 0 HD12 LEU A 54 17.465 -75.581 -23.019 1.00 60.25 H new ATOM 0 HD13 LEU A 54 16.025 -76.152 -23.895 1.00 60.25 H new ATOM 0 HD21 LEU A 54 16.377 -79.117 -23.135 1.00 33.20 H new ATOM 0 HD22 LEU A 54 16.000 -78.557 -24.782 1.00 33.20 H new ATOM 0 HD23 LEU A 54 17.424 -79.586 -24.495 1.00 33.20 H new ATOM 916 N ALA A 55 20.799 -75.361 -26.938 1.00 15.12 N ATOM 917 CA ALA A 55 21.656 -75.442 -28.114 1.00 21.44 C ATOM 918 C ALA A 55 22.931 -76.222 -27.810 1.00 43.40 C ATOM 919 O ALA A 55 23.353 -77.070 -28.596 1.00 24.22 O ATOM 920 CB ALA A 55 21.995 -74.047 -28.617 1.00 60.33 C ATOM 0 H ALA A 55 20.521 -74.413 -26.684 1.00 15.12 H new ATOM 0 HA ALA A 55 21.112 -75.975 -28.894 1.00 21.44 H new ATOM 0 HB1 ALA A 55 22.636 -74.123 -29.496 1.00 60.33 H new ATOM 0 HB2 ALA A 55 21.077 -73.522 -28.881 1.00 60.33 H new ATOM 0 HB3 ALA A 55 22.516 -73.495 -27.835 1.00 60.33 H new ATOM 926 N ASP A 56 23.541 -75.927 -26.667 1.00 34.51 N ATOM 927 CA ASP A 56 24.768 -76.601 -26.259 1.00 62.14 C ATOM 928 C ASP A 56 24.492 -78.053 -25.883 1.00 31.41 C ATOM 929 O ASP A 56 25.343 -78.924 -26.062 1.00 11.00 O ATOM 930 CB ASP A 56 25.410 -75.869 -25.080 1.00 12.31 C ATOM 931 CG ASP A 56 25.601 -74.390 -25.352 1.00 3.41 C ATOM 932 OD1 ASP A 56 25.783 -74.022 -26.531 1.00 44.55 O ATOM 933 OD2 ASP A 56 25.568 -73.600 -24.385 1.00 43.13 O ATOM 0 H ASP A 56 23.206 -75.226 -26.007 1.00 34.51 H new ATOM 0 HA ASP A 56 25.457 -76.588 -27.103 1.00 62.14 H new ATOM 0 HB2 ASP A 56 24.787 -75.995 -24.195 1.00 12.31 H new ATOM 0 HB3 ASP A 56 26.376 -76.322 -24.857 1.00 12.31 H new ATOM 938 N ALA A 57 23.297 -78.307 -25.360 1.00 12.55 N ATOM 939 CA ALA A 57 22.908 -79.653 -24.959 1.00 0.14 C ATOM 940 C ALA A 57 22.830 -80.584 -26.164 1.00 2.30 C ATOM 941 O ALA A 57 22.976 -81.798 -26.033 1.00 74.31 O ATOM 942 CB ALA A 57 21.574 -79.621 -24.227 1.00 24.32 C ATOM 0 H ALA A 57 22.581 -77.597 -25.204 1.00 12.55 H new ATOM 0 HA ALA A 57 23.671 -80.039 -24.284 1.00 0.14 H new ATOM 0 HB1 ALA A 57 21.296 -80.633 -23.933 1.00 24.32 H new ATOM 0 HB2 ALA A 57 21.662 -78.996 -23.338 1.00 24.32 H new ATOM 0 HB3 ALA A 57 20.808 -79.210 -24.885 1.00 24.32 H new ATOM 948 N GLY A 58 22.599 -80.005 -27.339 1.00 21.42 N ATOM 949 CA GLY A 58 22.505 -80.799 -28.550 1.00 41.44 C ATOM 950 C GLY A 58 23.810 -81.490 -28.893 1.00 73.23 C ATOM 951 O GLY A 58 23.819 -82.499 -29.600 1.00 2.45 O ATOM 0 H GLY A 58 22.475 -79.001 -27.473 1.00 21.42 H new ATOM 0 HA2 GLY A 58 21.722 -81.547 -28.430 1.00 41.44 H new ATOM 0 HA3 GLY A 58 22.208 -80.157 -29.380 1.00 41.44 H new ATOM 955 N PHE A 59 24.915 -80.947 -28.394 1.00 13.32 N ATOM 956 CA PHE A 59 26.232 -81.517 -28.654 1.00 13.55 C ATOM 957 C PHE A 59 26.405 -82.843 -27.920 1.00 35.31 C ATOM 958 O PHE A 59 26.906 -83.815 -28.484 1.00 23.44 O ATOM 959 CB PHE A 59 27.328 -80.538 -28.226 1.00 55.01 C ATOM 960 CG PHE A 59 27.631 -79.490 -29.258 1.00 40.31 C ATOM 961 CD1 PHE A 59 26.728 -78.471 -29.517 1.00 31.41 C ATOM 962 CD2 PHE A 59 28.819 -79.523 -29.970 1.00 23.20 C ATOM 963 CE1 PHE A 59 27.004 -77.505 -30.466 1.00 2.13 C ATOM 964 CE2 PHE A 59 29.101 -78.559 -30.920 1.00 23.44 C ATOM 965 CZ PHE A 59 28.192 -77.550 -31.169 1.00 2.24 C ATOM 0 H PHE A 59 24.925 -80.113 -27.807 1.00 13.32 H new ATOM 0 HA PHE A 59 26.316 -81.701 -29.725 1.00 13.55 H new ATOM 0 HB2 PHE A 59 27.026 -80.048 -27.300 1.00 55.01 H new ATOM 0 HB3 PHE A 59 28.238 -81.096 -28.009 1.00 55.01 H new ATOM 0 HD1 PHE A 59 25.797 -78.431 -28.971 1.00 31.41 H new ATOM 0 HD2 PHE A 59 29.533 -80.311 -29.781 1.00 23.20 H new ATOM 0 HE1 PHE A 59 26.292 -76.716 -30.658 1.00 2.13 H new ATOM 0 HE2 PHE A 59 30.032 -78.595 -31.467 1.00 23.44 H new ATOM 0 HZ PHE A 59 28.410 -76.797 -31.912 1.00 2.24 H new ATOM 975 N MET A 60 25.986 -82.874 -26.659 1.00 73.30 N ATOM 976 CA MET A 60 26.093 -84.081 -25.848 1.00 24.41 C ATOM 977 C MET A 60 25.129 -85.156 -26.341 1.00 42.40 C ATOM 978 O MET A 60 25.364 -86.349 -26.153 1.00 22.43 O ATOM 979 CB MET A 60 25.811 -83.761 -24.379 1.00 34.32 C ATOM 980 CG MET A 60 27.023 -83.235 -23.627 1.00 74.23 C ATOM 981 SD MET A 60 28.035 -84.555 -22.931 1.00 12.01 S ATOM 982 CE MET A 60 29.325 -83.605 -22.130 1.00 63.33 C ATOM 0 H MET A 60 25.569 -82.077 -26.177 1.00 73.30 H new ATOM 0 HA MET A 60 27.110 -84.461 -25.941 1.00 24.41 H new ATOM 0 HB2 MET A 60 25.011 -83.023 -24.324 1.00 34.32 H new ATOM 0 HB3 MET A 60 25.449 -84.661 -23.883 1.00 34.32 H new ATOM 0 HG2 MET A 60 27.632 -82.633 -24.302 1.00 74.23 H new ATOM 0 HG3 MET A 60 26.690 -82.576 -22.825 1.00 74.23 H new ATOM 0 HE1 MET A 60 30.032 -84.283 -21.652 1.00 63.33 H new ATOM 0 HE2 MET A 60 29.847 -83.001 -22.873 1.00 63.33 H new ATOM 0 HE3 MET A 60 28.882 -82.952 -21.378 1.00 63.33 H new ATOM 992 N LYS A 61 24.043 -84.724 -26.973 1.00 71.31 N ATOM 993 CA LYS A 61 23.043 -85.648 -27.495 1.00 31.44 C ATOM 994 C LYS A 61 23.620 -86.492 -28.627 1.00 31.44 C ATOM 995 O LYS A 61 23.185 -87.621 -28.854 1.00 63.10 O ATOM 996 CB LYS A 61 21.817 -84.879 -27.992 1.00 3.43 C ATOM 997 CG LYS A 61 20.738 -84.706 -26.937 1.00 5.44 C ATOM 998 CD LYS A 61 19.672 -85.782 -27.048 1.00 21.33 C ATOM 999 CE LYS A 61 19.985 -86.971 -26.152 1.00 14.14 C ATOM 1000 NZ LYS A 61 19.867 -86.623 -24.708 1.00 71.53 N ATOM 0 H LYS A 61 23.833 -83.739 -27.136 1.00 71.31 H new ATOM 0 HA LYS A 61 22.743 -86.314 -26.686 1.00 31.44 H new ATOM 0 HB2 LYS A 61 22.132 -83.896 -28.342 1.00 3.43 H new ATOM 0 HB3 LYS A 61 21.394 -85.402 -28.850 1.00 3.43 H new ATOM 0 HG2 LYS A 61 21.189 -84.740 -25.945 1.00 5.44 H new ATOM 0 HG3 LYS A 61 20.277 -83.724 -27.044 1.00 5.44 H new ATOM 0 HD2 LYS A 61 18.703 -85.365 -26.775 1.00 21.33 H new ATOM 0 HD3 LYS A 61 19.596 -86.115 -28.083 1.00 21.33 H new ATOM 0 HE2 LYS A 61 19.305 -87.790 -26.385 1.00 14.14 H new ATOM 0 HE3 LYS A 61 20.995 -87.326 -26.359 1.00 14.14 H new ATOM 0 HZ1 LYS A 61 19.699 -87.488 -24.155 1.00 71.53 H new ATOM 0 HZ2 LYS A 61 20.747 -86.172 -24.386 1.00 71.53 H new ATOM 0 HZ3 LYS A 61 19.072 -85.966 -24.573 1.00 71.53 H new ATOM 1014 N GLN A 62 24.601 -85.938 -29.331 1.00 70.02 N ATOM 1015 CA GLN A 62 25.237 -86.641 -30.439 1.00 21.42 C ATOM 1016 C GLN A 62 25.942 -87.902 -29.950 1.00 32.42 C ATOM 1017 O GLN A 62 26.051 -88.888 -30.680 1.00 55.32 O ATOM 1018 CB GLN A 62 26.238 -85.725 -31.145 1.00 52.01 C ATOM 1019 CG GLN A 62 25.588 -84.552 -31.861 1.00 1.32 C ATOM 1020 CD GLN A 62 24.961 -84.949 -33.182 1.00 71.25 C ATOM 1021 OE1 GLN A 62 25.529 -84.712 -34.249 1.00 23.22 O ATOM 1022 NE2 GLN A 62 23.782 -85.558 -33.119 1.00 43.35 N ATOM 0 H GLN A 62 24.973 -85.005 -29.154 1.00 70.02 H new ATOM 0 HA GLN A 62 24.460 -86.931 -31.146 1.00 21.42 H new ATOM 0 HB2 GLN A 62 26.949 -85.344 -30.412 1.00 52.01 H new ATOM 0 HB3 GLN A 62 26.807 -86.310 -31.867 1.00 52.01 H new ATOM 0 HG2 GLN A 62 24.824 -84.117 -31.217 1.00 1.32 H new ATOM 0 HG3 GLN A 62 26.336 -83.779 -32.036 1.00 1.32 H new ATOM 0 HE21 GLN A 62 23.347 -85.735 -32.213 1.00 43.35 H new ATOM 0 HE22 GLN A 62 23.312 -85.849 -33.976 1.00 43.35 H new ATOM 1031 N TYR A 63 26.419 -87.865 -28.711 1.00 1.42 N ATOM 1032 CA TYR A 63 27.116 -89.003 -28.125 1.00 62.51 C ATOM 1033 C TYR A 63 26.203 -90.223 -28.054 1.00 33.32 C ATOM 1034 O TYR A 63 26.666 -91.363 -28.086 1.00 13.33 O ATOM 1035 CB TYR A 63 27.626 -88.652 -26.727 1.00 1.14 C ATOM 1036 CG TYR A 63 28.267 -89.816 -26.005 1.00 75.21 C ATOM 1037 CD1 TYR A 63 27.781 -90.249 -24.777 1.00 65.31 C ATOM 1038 CD2 TYR A 63 29.357 -90.482 -26.551 1.00 31.45 C ATOM 1039 CE1 TYR A 63 28.364 -91.312 -24.114 1.00 34.22 C ATOM 1040 CE2 TYR A 63 29.944 -91.547 -25.895 1.00 64.01 C ATOM 1041 CZ TYR A 63 29.444 -91.958 -24.677 1.00 64.01 C ATOM 1042 OH TYR A 63 30.028 -93.017 -24.020 1.00 72.23 O ATOM 0 H TYR A 63 26.335 -87.058 -28.093 1.00 1.42 H new ATOM 0 HA TYR A 63 27.966 -89.244 -28.764 1.00 62.51 H new ATOM 0 HB2 TYR A 63 28.351 -87.842 -26.807 1.00 1.14 H new ATOM 0 HB3 TYR A 63 26.794 -88.278 -26.129 1.00 1.14 H new ATOM 0 HD1 TYR A 63 26.934 -89.747 -24.334 1.00 65.31 H new ATOM 0 HD2 TYR A 63 29.752 -90.162 -27.504 1.00 31.45 H new ATOM 0 HE1 TYR A 63 27.976 -91.635 -23.160 1.00 34.22 H new ATOM 0 HE2 TYR A 63 30.790 -92.055 -26.334 1.00 64.01 H new ATOM 0 HH TYR A 63 30.776 -93.360 -24.553 1.00 72.23 H new ATOM 1052 N GLY A 64 24.900 -89.974 -27.957 1.00 60.45 N ATOM 1053 CA GLY A 64 23.941 -91.061 -27.884 1.00 13.34 C ATOM 1054 C GLY A 64 24.111 -92.062 -29.009 1.00 13.10 C ATOM 1055 O GLY A 64 23.792 -93.240 -28.853 1.00 14.01 O ATOM 0 H GLY A 64 24.492 -89.040 -27.928 1.00 60.45 H new ATOM 0 HA2 GLY A 64 24.049 -91.573 -26.928 1.00 13.34 H new ATOM 0 HA3 GLY A 64 22.931 -90.653 -27.915 1.00 13.34 H new