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) USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00241) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.0182 X(o=-0.018,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+ -159:sc= -0.0778 (180deg=-0.544) USER MOD Single : A 62 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.32) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 4.759 -12.677 -1.911 1.00 13.23 N ATOM 92 CA GLU A 6 4.415 -14.088 -2.047 1.00 4.54 C ATOM 93 C GLU A 6 5.320 -14.954 -1.175 1.00 13.13 C ATOM 94 O GLU A 6 6.544 -14.833 -1.218 1.00 1.42 O ATOM 95 CB GLU A 6 4.528 -14.524 -3.509 1.00 32.12 C ATOM 96 CG GLU A 6 3.298 -14.195 -4.338 1.00 61.34 C ATOM 97 CD GLU A 6 3.257 -14.958 -5.649 1.00 4.54 C ATOM 98 OE1 GLU A 6 2.270 -14.798 -6.397 1.00 1.23 O ATOM 99 OE2 GLU A 6 4.212 -15.713 -5.926 1.00 32.41 O ATOM 0 HA GLU A 6 3.385 -14.219 -1.715 1.00 4.54 H new ATOM 0 HB2 GLU A 6 5.397 -14.043 -3.957 1.00 32.12 H new ATOM 0 HB3 GLU A 6 4.704 -15.599 -3.546 1.00 32.12 H new ATOM 0 HG2 GLU A 6 2.403 -14.425 -3.760 1.00 61.34 H new ATOM 0 HG3 GLU A 6 3.279 -13.125 -4.544 1.00 61.34 H new ATOM 106 N VAL A 7 4.707 -15.828 -0.383 1.00 21.51 N ATOM 107 CA VAL A 7 5.455 -16.716 0.499 1.00 25.02 C ATOM 108 C VAL A 7 6.560 -17.442 -0.260 1.00 70.32 C ATOM 109 O VAL A 7 7.618 -17.740 0.295 1.00 11.20 O ATOM 110 CB VAL A 7 4.533 -17.757 1.162 1.00 4.30 C ATOM 111 CG1 VAL A 7 5.311 -18.601 2.159 1.00 25.35 C ATOM 112 CG2 VAL A 7 3.355 -17.071 1.837 1.00 50.25 C ATOM 0 H VAL A 7 3.694 -15.940 -0.334 1.00 21.51 H new ATOM 0 HA VAL A 7 5.900 -16.091 1.273 1.00 25.02 H new ATOM 0 HB VAL A 7 4.144 -18.418 0.388 1.00 4.30 H new ATOM 0 HG11 VAL A 7 4.643 -19.331 2.617 1.00 25.35 H new ATOM 0 HG12 VAL A 7 6.118 -19.121 1.643 1.00 25.35 H new ATOM 0 HG13 VAL A 7 5.730 -17.957 2.932 1.00 25.35 H new ATOM 0 HG21 VAL A 7 2.714 -17.821 2.300 1.00 50.25 H new ATOM 0 HG22 VAL A 7 3.722 -16.386 2.601 1.00 50.25 H new ATOM 0 HG23 VAL A 7 2.784 -16.514 1.094 1.00 50.25 H new ATOM 122 N PHE A 8 6.307 -17.725 -1.534 1.00 5.11 N ATOM 123 CA PHE A 8 7.281 -18.417 -2.371 1.00 35.32 C ATOM 124 C PHE A 8 8.639 -17.724 -2.312 1.00 72.44 C ATOM 125 O PHE A 8 9.681 -18.365 -2.448 1.00 33.23 O ATOM 126 CB PHE A 8 6.788 -18.478 -3.818 1.00 63.22 C ATOM 127 CG PHE A 8 7.791 -19.069 -4.768 1.00 33.00 C ATOM 128 CD1 PHE A 8 8.466 -18.265 -5.672 1.00 74.13 C ATOM 129 CD2 PHE A 8 8.058 -20.429 -4.757 1.00 14.42 C ATOM 130 CE1 PHE A 8 9.389 -18.805 -6.547 1.00 60.54 C ATOM 131 CE2 PHE A 8 8.980 -20.975 -5.629 1.00 42.41 C ATOM 132 CZ PHE A 8 9.646 -20.162 -6.526 1.00 72.33 C ATOM 0 H PHE A 8 5.437 -17.486 -2.009 1.00 5.11 H new ATOM 0 HA PHE A 8 7.395 -19.432 -1.990 1.00 35.32 H new ATOM 0 HB2 PHE A 8 5.872 -19.067 -3.857 1.00 63.22 H new ATOM 0 HB3 PHE A 8 6.534 -17.471 -4.150 1.00 63.22 H new ATOM 0 HD1 PHE A 8 8.268 -17.203 -5.693 1.00 74.13 H new ATOM 0 HD2 PHE A 8 7.539 -21.069 -4.059 1.00 14.42 H new ATOM 0 HE1 PHE A 8 9.909 -18.167 -7.246 1.00 60.54 H new ATOM 0 HE2 PHE A 8 9.180 -22.036 -5.610 1.00 42.41 H new ATOM 0 HZ PHE A 8 10.366 -20.587 -7.210 1.00 72.33 H new ATOM 142 N ALA A 9 8.618 -16.411 -2.111 1.00 22.05 N ATOM 143 CA ALA A 9 9.847 -15.631 -2.033 1.00 12.33 C ATOM 144 C ALA A 9 10.536 -15.824 -0.686 1.00 72.42 C ATOM 145 O ALA A 9 11.763 -15.883 -0.610 1.00 73.40 O ATOM 146 CB ALA A 9 9.552 -14.157 -2.270 1.00 0.02 C ATOM 0 H ALA A 9 7.764 -15.865 -1.999 1.00 22.05 H new ATOM 0 HA ALA A 9 10.523 -15.986 -2.811 1.00 12.33 H new ATOM 0 HB1 ALA A 9 10.479 -13.586 -2.209 1.00 0.02 H new ATOM 0 HB2 ALA A 9 9.111 -14.029 -3.259 1.00 0.02 H new ATOM 0 HB3 ALA A 9 8.855 -13.799 -1.512 1.00 0.02 H new ATOM 152 N GLN A 10 9.739 -15.922 0.373 1.00 55.33 N ATOM 153 CA GLN A 10 10.273 -16.107 1.716 1.00 22.25 C ATOM 154 C GLN A 10 10.994 -17.446 1.836 1.00 71.04 C ATOM 155 O GLN A 10 12.150 -17.505 2.254 1.00 62.41 O ATOM 156 CB GLN A 10 9.150 -16.026 2.751 1.00 15.41 C ATOM 157 CG GLN A 10 9.647 -15.985 4.187 1.00 15.22 C ATOM 158 CD GLN A 10 8.517 -16.040 5.197 1.00 4.13 C ATOM 159 OE1 GLN A 10 8.158 -15.028 5.800 1.00 25.12 O ATOM 160 NE2 GLN A 10 7.950 -17.225 5.388 1.00 63.55 N ATOM 0 H GLN A 10 8.721 -15.876 0.326 1.00 55.33 H new ATOM 0 HA GLN A 10 10.991 -15.309 1.906 1.00 22.25 H new ATOM 0 HB2 GLN A 10 8.552 -15.136 2.557 1.00 15.41 H new ATOM 0 HB3 GLN A 10 8.491 -16.886 2.628 1.00 15.41 H new ATOM 0 HG2 GLN A 10 10.323 -16.823 4.358 1.00 15.22 H new ATOM 0 HG3 GLN A 10 10.224 -15.073 4.342 1.00 15.22 H new ATOM 0 HE21 GLN A 10 8.279 -18.038 4.867 1.00 63.55 H new ATOM 0 HE22 GLN A 10 7.185 -17.323 6.056 1.00 63.55 H new ATOM 169 N VAL A 11 10.303 -18.520 1.465 1.00 12.54 N ATOM 170 CA VAL A 11 10.877 -19.858 1.530 1.00 30.10 C ATOM 171 C VAL A 11 12.078 -19.986 0.600 1.00 61.41 C ATOM 172 O VAL A 11 12.990 -20.775 0.850 1.00 50.11 O ATOM 173 CB VAL A 11 9.838 -20.933 1.160 1.00 72.11 C ATOM 174 CG1 VAL A 11 9.287 -20.685 -0.236 1.00 70.21 C ATOM 175 CG2 VAL A 11 10.449 -22.322 1.262 1.00 64.22 C ATOM 0 H VAL A 11 9.345 -18.489 1.116 1.00 12.54 H new ATOM 0 HA VAL A 11 11.200 -20.015 2.559 1.00 30.10 H new ATOM 0 HB VAL A 11 9.011 -20.872 1.867 1.00 72.11 H new ATOM 0 HG11 VAL A 11 8.554 -21.454 -0.480 1.00 70.21 H new ATOM 0 HG12 VAL A 11 8.810 -19.706 -0.270 1.00 70.21 H new ATOM 0 HG13 VAL A 11 10.102 -20.717 -0.960 1.00 70.21 H new ATOM 0 HG21 VAL A 11 9.701 -23.069 0.997 1.00 64.22 H new ATOM 0 HG22 VAL A 11 11.295 -22.398 0.579 1.00 64.22 H new ATOM 0 HG23 VAL A 11 10.789 -22.496 2.283 1.00 64.22 H new ATOM 185 N LYS A 12 12.073 -19.205 -0.475 1.00 71.40 N ATOM 186 CA LYS A 12 13.163 -19.229 -1.444 1.00 15.24 C ATOM 187 C LYS A 12 14.489 -18.872 -0.780 1.00 15.33 C ATOM 188 O LYS A 12 15.498 -19.543 -0.990 1.00 21.43 O ATOM 189 CB LYS A 12 12.875 -18.256 -2.589 1.00 41.51 C ATOM 190 CG LYS A 12 13.936 -18.265 -3.676 1.00 71.42 C ATOM 191 CD LYS A 12 14.976 -17.181 -3.450 1.00 52.24 C ATOM 192 CE LYS A 12 14.580 -15.879 -4.130 1.00 11.11 C ATOM 193 NZ LYS A 12 14.842 -15.916 -5.595 1.00 72.14 N ATOM 0 H LYS A 12 11.326 -18.547 -0.697 1.00 71.40 H new ATOM 0 HA LYS A 12 13.238 -20.240 -1.845 1.00 15.24 H new ATOM 0 HB2 LYS A 12 11.911 -18.505 -3.032 1.00 41.51 H new ATOM 0 HB3 LYS A 12 12.789 -17.247 -2.185 1.00 41.51 H new ATOM 0 HG2 LYS A 12 14.424 -19.239 -3.701 1.00 71.42 H new ATOM 0 HG3 LYS A 12 13.464 -18.120 -4.648 1.00 71.42 H new ATOM 0 HD2 LYS A 12 15.100 -17.011 -2.380 1.00 52.24 H new ATOM 0 HD3 LYS A 12 15.940 -17.515 -3.834 1.00 52.24 H new ATOM 0 HE2 LYS A 12 13.522 -15.685 -3.955 1.00 11.11 H new ATOM 0 HE3 LYS A 12 15.133 -15.053 -3.683 1.00 11.11 H new ATOM 0 HZ1 LYS A 12 14.591 -14.999 -6.016 1.00 72.14 H new ATOM 0 HZ2 LYS A 12 15.850 -16.109 -5.763 1.00 72.14 H new ATOM 0 HZ3 LYS A 12 14.269 -16.666 -6.031 1.00 72.14 H new ATOM 207 N GLN A 13 14.477 -17.812 0.022 1.00 1.14 N ATOM 208 CA GLN A 13 15.679 -17.367 0.717 1.00 24.42 C ATOM 209 C GLN A 13 16.283 -18.501 1.540 1.00 10.32 C ATOM 210 O GLN A 13 17.500 -18.586 1.698 1.00 65.05 O ATOM 211 CB GLN A 13 15.360 -16.177 1.623 1.00 34.35 C ATOM 212 CG GLN A 13 16.580 -15.350 1.994 1.00 13.31 C ATOM 213 CD GLN A 13 16.219 -14.080 2.740 1.00 61.11 C ATOM 214 OE1 GLN A 13 15.647 -14.128 3.829 1.00 0.43 O ATOM 215 NE2 GLN A 13 16.553 -12.935 2.156 1.00 74.10 N ATOM 0 H GLN A 13 13.649 -17.246 0.206 1.00 1.14 H new ATOM 0 HA GLN A 13 16.408 -17.058 -0.032 1.00 24.42 H new ATOM 0 HB2 GLN A 13 14.635 -15.535 1.123 1.00 34.35 H new ATOM 0 HB3 GLN A 13 14.888 -16.542 2.535 1.00 34.35 H new ATOM 0 HG2 GLN A 13 17.248 -15.951 2.610 1.00 13.31 H new ATOM 0 HG3 GLN A 13 17.128 -15.091 1.088 1.00 13.31 H new ATOM 0 HE21 GLN A 13 17.026 -12.942 1.253 1.00 74.10 H new ATOM 0 HE22 GLN A 13 16.336 -12.048 2.611 1.00 74.10 H new ATOM 224 N MET A 14 15.423 -19.368 2.063 1.00 30.44 N ATOM 225 CA MET A 14 15.872 -20.497 2.870 1.00 63.31 C ATOM 226 C MET A 14 16.332 -21.650 1.983 1.00 33.31 C ATOM 227 O MET A 14 16.305 -21.551 0.756 1.00 31.12 O ATOM 228 CB MET A 14 14.750 -20.968 3.797 1.00 2.44 C ATOM 229 CG MET A 14 14.250 -19.887 4.742 1.00 33.22 C ATOM 230 SD MET A 14 15.360 -19.615 6.137 1.00 51.14 S ATOM 231 CE MET A 14 15.863 -17.921 5.843 1.00 31.12 C ATOM 0 H MET A 14 14.412 -19.311 1.943 1.00 30.44 H new ATOM 0 HA MET A 14 16.717 -20.166 3.474 1.00 63.31 H new ATOM 0 HB2 MET A 14 13.916 -21.325 3.193 1.00 2.44 H new ATOM 0 HB3 MET A 14 15.105 -21.816 4.383 1.00 2.44 H new ATOM 0 HG2 MET A 14 14.131 -18.954 4.190 1.00 33.22 H new ATOM 0 HG3 MET A 14 13.264 -20.164 5.116 1.00 33.22 H new ATOM 0 HE1 MET A 14 16.554 -17.606 6.625 1.00 31.12 H new ATOM 0 HE2 MET A 14 16.356 -17.851 4.873 1.00 31.12 H new ATOM 0 HE3 MET A 14 14.986 -17.274 5.851 1.00 31.12 H new ATOM 696 N SER A 42 39.235 -67.321 -13.660 1.00 61.11 N ATOM 697 CA SER A 42 40.139 -68.463 -13.732 1.00 45.33 C ATOM 698 C SER A 42 40.126 -69.079 -15.128 1.00 20.12 C ATOM 699 O SER A 42 39.067 -69.259 -15.729 1.00 70.33 O ATOM 700 CB SER A 42 39.749 -69.516 -12.693 1.00 43.14 C ATOM 701 OG SER A 42 40.609 -70.641 -12.760 1.00 12.53 O ATOM 0 HA SER A 42 41.148 -68.110 -13.519 1.00 45.33 H new ATOM 0 HB2 SER A 42 39.792 -69.080 -11.695 1.00 43.14 H new ATOM 0 HB3 SER A 42 38.719 -69.831 -12.859 1.00 43.14 H new ATOM 0 HG SER A 42 40.340 -71.299 -12.085 1.00 12.53 H new ATOM 707 N PHE A 43 41.311 -69.401 -15.637 1.00 54.42 N ATOM 708 CA PHE A 43 41.437 -69.996 -16.962 1.00 52.03 C ATOM 709 C PHE A 43 41.089 -71.481 -16.927 1.00 34.23 C ATOM 710 O PHE A 43 40.564 -72.030 -17.896 1.00 42.14 O ATOM 711 CB PHE A 43 42.858 -69.807 -17.497 1.00 1.45 C ATOM 712 CG PHE A 43 43.100 -68.447 -18.087 1.00 62.14 C ATOM 713 CD1 PHE A 43 43.311 -67.349 -17.269 1.00 64.12 C ATOM 714 CD2 PHE A 43 43.116 -68.267 -19.461 1.00 71.11 C ATOM 715 CE1 PHE A 43 43.535 -66.097 -17.810 1.00 11.34 C ATOM 716 CE2 PHE A 43 43.339 -67.017 -20.007 1.00 62.33 C ATOM 717 CZ PHE A 43 43.548 -65.931 -19.181 1.00 13.54 C ATOM 0 H PHE A 43 42.197 -69.260 -15.152 1.00 54.42 H new ATOM 0 HA PHE A 43 40.736 -69.492 -17.627 1.00 52.03 H new ATOM 0 HB2 PHE A 43 43.568 -69.975 -16.687 1.00 1.45 H new ATOM 0 HB3 PHE A 43 43.056 -70.564 -18.256 1.00 1.45 H new ATOM 0 HD1 PHE A 43 43.300 -67.473 -16.196 1.00 64.12 H new ATOM 0 HD2 PHE A 43 42.952 -69.113 -20.112 1.00 71.11 H new ATOM 0 HE1 PHE A 43 43.700 -65.249 -17.161 1.00 11.34 H new ATOM 0 HE2 PHE A 43 43.350 -66.890 -21.079 1.00 62.33 H new ATOM 0 HZ PHE A 43 43.721 -64.953 -19.606 1.00 13.54 H new ATOM 727 N ILE A 44 41.384 -72.125 -15.803 1.00 25.22 N ATOM 728 CA ILE A 44 41.103 -73.546 -15.640 1.00 75.03 C ATOM 729 C ILE A 44 39.607 -73.826 -15.749 1.00 4.33 C ATOM 730 O ILE A 44 39.198 -74.921 -16.130 1.00 75.42 O ATOM 731 CB ILE A 44 41.614 -74.070 -14.286 1.00 24.24 C ATOM 732 CG1 ILE A 44 43.082 -73.685 -14.086 1.00 54.43 C ATOM 733 CG2 ILE A 44 41.442 -75.579 -14.202 1.00 73.41 C ATOM 734 CD1 ILE A 44 43.995 -74.197 -15.178 1.00 54.12 C ATOM 0 H ILE A 44 41.818 -71.685 -14.991 1.00 25.22 H new ATOM 0 HA ILE A 44 41.628 -74.065 -16.442 1.00 75.03 H new ATOM 0 HB ILE A 44 41.025 -73.612 -13.491 1.00 24.24 H new ATOM 0 HG12 ILE A 44 43.161 -72.599 -14.037 1.00 54.43 H new ATOM 0 HG13 ILE A 44 43.424 -74.073 -13.126 1.00 54.43 H new ATOM 0 HG21 ILE A 44 41.808 -75.934 -13.239 1.00 73.41 H new ATOM 0 HG22 ILE A 44 40.387 -75.831 -14.304 1.00 73.41 H new ATOM 0 HG23 ILE A 44 42.008 -76.055 -15.003 1.00 73.41 H new ATOM 0 HD11 ILE A 44 45.019 -73.887 -14.971 1.00 54.12 H new ATOM 0 HD12 ILE A 44 43.946 -75.285 -15.213 1.00 54.12 H new ATOM 0 HD13 ILE A 44 43.679 -73.788 -16.138 1.00 54.12 H new ATOM 746 N GLU A 45 38.798 -72.826 -15.412 1.00 71.41 N ATOM 747 CA GLU A 45 37.348 -72.965 -15.473 1.00 33.30 C ATOM 748 C GLU A 45 36.849 -72.839 -16.910 1.00 32.34 C ATOM 749 O GLU A 45 35.800 -73.379 -17.263 1.00 43.35 O ATOM 750 CB GLU A 45 36.675 -71.910 -14.593 1.00 54.43 C ATOM 751 CG GLU A 45 35.249 -72.262 -14.203 1.00 52.53 C ATOM 752 CD GLU A 45 35.185 -73.298 -13.098 1.00 2.41 C ATOM 753 OE1 GLU A 45 36.158 -74.067 -12.950 1.00 72.35 O ATOM 754 OE2 GLU A 45 34.164 -73.339 -12.381 1.00 72.30 O ATOM 0 H GLU A 45 39.122 -71.912 -15.094 1.00 71.41 H new ATOM 0 HA GLU A 45 37.088 -73.956 -15.102 1.00 33.30 H new ATOM 0 HB2 GLU A 45 37.267 -71.773 -13.688 1.00 54.43 H new ATOM 0 HB3 GLU A 45 36.673 -70.956 -15.121 1.00 54.43 H new ATOM 0 HG2 GLU A 45 34.731 -71.359 -13.880 1.00 52.53 H new ATOM 0 HG3 GLU A 45 34.719 -72.637 -15.079 1.00 52.53 H new ATOM 761 N ASP A 46 37.607 -72.123 -17.732 1.00 62.01 N ATOM 762 CA ASP A 46 37.244 -71.926 -19.130 1.00 54.35 C ATOM 763 C ASP A 46 36.976 -73.262 -19.816 1.00 50.11 C ATOM 764 O ASP A 46 36.179 -73.343 -20.752 1.00 64.01 O ATOM 765 CB ASP A 46 38.353 -71.174 -19.867 1.00 4.21 C ATOM 766 CG ASP A 46 37.962 -70.807 -21.285 1.00 32.01 C ATOM 767 OD1 ASP A 46 37.048 -69.972 -21.451 1.00 73.23 O ATOM 768 OD2 ASP A 46 38.570 -71.354 -22.228 1.00 70.12 O ATOM 0 H ASP A 46 38.477 -71.669 -17.454 1.00 62.01 H new ATOM 0 HA ASP A 46 36.331 -71.332 -19.161 1.00 54.35 H new ATOM 0 HB2 ASP A 46 38.601 -70.267 -19.316 1.00 4.21 H new ATOM 0 HB3 ASP A 46 39.252 -71.790 -19.889 1.00 4.21 H new ATOM 773 N LEU A 47 37.647 -74.307 -19.345 1.00 72.42 N ATOM 774 CA LEU A 47 37.482 -75.641 -19.913 1.00 44.14 C ATOM 775 C LEU A 47 36.043 -76.123 -19.763 1.00 23.53 C ATOM 776 O LEU A 47 35.486 -76.741 -20.671 1.00 31.21 O ATOM 777 CB LEU A 47 38.436 -76.626 -19.236 1.00 64.42 C ATOM 778 CG LEU A 47 38.875 -77.824 -20.080 1.00 53.11 C ATOM 779 CD1 LEU A 47 37.676 -78.685 -20.448 1.00 42.32 C ATOM 780 CD2 LEU A 47 39.602 -77.356 -21.332 1.00 65.30 C ATOM 0 H LEU A 47 38.310 -74.257 -18.572 1.00 72.42 H new ATOM 0 HA LEU A 47 37.718 -75.588 -20.976 1.00 44.14 H new ATOM 0 HB2 LEU A 47 39.327 -76.081 -18.923 1.00 64.42 H new ATOM 0 HB3 LEU A 47 37.958 -77.000 -18.331 1.00 64.42 H new ATOM 0 HG LEU A 47 39.563 -78.428 -19.489 1.00 53.11 H new ATOM 0 HD11 LEU A 47 38.007 -79.532 -21.048 1.00 42.32 H new ATOM 0 HD12 LEU A 47 37.197 -79.049 -19.539 1.00 42.32 H new ATOM 0 HD13 LEU A 47 36.964 -78.091 -21.021 1.00 42.32 H new ATOM 0 HD21 LEU A 47 39.907 -78.221 -21.920 1.00 65.30 H new ATOM 0 HD22 LEU A 47 38.937 -76.729 -21.926 1.00 65.30 H new ATOM 0 HD23 LEU A 47 40.484 -76.782 -21.048 1.00 65.30 H new ATOM 792 N LEU A 48 35.446 -75.836 -18.611 1.00 61.14 N ATOM 793 CA LEU A 48 34.070 -76.239 -18.342 1.00 1.41 C ATOM 794 C LEU A 48 33.083 -75.266 -18.979 1.00 43.43 C ATOM 795 O LEU A 48 31.950 -75.631 -19.293 1.00 42.30 O ATOM 796 CB LEU A 48 33.826 -76.315 -16.834 1.00 23.13 C ATOM 797 CG LEU A 48 32.687 -77.230 -16.383 1.00 70.15 C ATOM 798 CD1 LEU A 48 33.198 -78.643 -16.150 1.00 73.55 C ATOM 799 CD2 LEU A 48 32.030 -76.684 -15.124 1.00 43.10 C ATOM 0 H LEU A 48 35.893 -75.326 -17.849 1.00 61.14 H new ATOM 0 HA LEU A 48 33.914 -77.225 -18.780 1.00 1.41 H new ATOM 0 HB2 LEU A 48 34.746 -76.650 -16.354 1.00 23.13 H new ATOM 0 HB3 LEU A 48 33.623 -75.309 -16.468 1.00 23.13 H new ATOM 0 HG LEU A 48 31.938 -77.262 -17.174 1.00 70.15 H new ATOM 0 HD11 LEU A 48 32.373 -79.280 -15.830 1.00 73.55 H new ATOM 0 HD12 LEU A 48 33.620 -79.034 -17.075 1.00 73.55 H new ATOM 0 HD13 LEU A 48 33.967 -78.629 -15.378 1.00 73.55 H new ATOM 0 HD21 LEU A 48 31.222 -77.348 -14.818 1.00 43.10 H new ATOM 0 HD22 LEU A 48 32.770 -76.621 -14.326 1.00 43.10 H new ATOM 0 HD23 LEU A 48 31.627 -75.691 -15.325 1.00 43.10 H new ATOM 811 N PHE A 49 33.522 -74.026 -19.170 1.00 3.10 N ATOM 812 CA PHE A 49 32.678 -73.000 -19.771 1.00 62.15 C ATOM 813 C PHE A 49 32.235 -73.413 -21.172 1.00 34.12 C ATOM 814 O PHE A 49 31.187 -72.985 -21.654 1.00 0.20 O ATOM 815 CB PHE A 49 33.426 -71.666 -19.834 1.00 33.44 C ATOM 816 CG PHE A 49 33.154 -70.771 -18.658 1.00 73.55 C ATOM 817 CD1 PHE A 49 32.684 -69.482 -18.847 1.00 42.41 C ATOM 818 CD2 PHE A 49 33.368 -71.220 -17.365 1.00 40.11 C ATOM 819 CE1 PHE A 49 32.432 -68.656 -17.768 1.00 5.52 C ATOM 820 CE2 PHE A 49 33.118 -70.399 -16.282 1.00 53.41 C ATOM 821 CZ PHE A 49 32.651 -69.115 -16.484 1.00 14.53 C ATOM 0 H PHE A 49 34.457 -73.708 -18.917 1.00 3.10 H new ATOM 0 HA PHE A 49 31.792 -72.883 -19.147 1.00 62.15 H new ATOM 0 HB2 PHE A 49 34.497 -71.861 -19.892 1.00 33.44 H new ATOM 0 HB3 PHE A 49 33.147 -71.145 -20.750 1.00 33.44 H new ATOM 0 HD1 PHE A 49 32.512 -69.118 -19.849 1.00 42.41 H new ATOM 0 HD2 PHE A 49 33.734 -72.223 -17.202 1.00 40.11 H new ATOM 0 HE1 PHE A 49 32.064 -67.653 -17.929 1.00 5.52 H new ATOM 0 HE2 PHE A 49 33.288 -70.761 -15.279 1.00 53.41 H new ATOM 0 HZ PHE A 49 32.457 -68.471 -15.639 1.00 14.53 H new ATOM 831 N ASN A 50 33.041 -74.248 -21.819 1.00 50.03 N ATOM 832 CA ASN A 50 32.733 -74.719 -23.165 1.00 0.41 C ATOM 833 C ASN A 50 31.933 -76.017 -23.117 1.00 64.04 C ATOM 834 O ASN A 50 31.620 -76.605 -24.153 1.00 3.02 O ATOM 835 CB ASN A 50 34.022 -74.929 -23.961 1.00 62.35 C ATOM 836 CG ASN A 50 33.837 -74.663 -25.443 1.00 35.31 C ATOM 837 OD1 ASN A 50 34.004 -73.536 -25.908 1.00 44.12 O ATOM 838 ND2 ASN A 50 33.488 -75.703 -26.191 1.00 71.25 N ATOM 0 H ASN A 50 33.912 -74.613 -21.434 1.00 50.03 H new ATOM 0 HA ASN A 50 32.128 -73.959 -23.660 1.00 0.41 H new ATOM 0 HB2 ASN A 50 34.798 -74.271 -23.571 1.00 62.35 H new ATOM 0 HB3 ASN A 50 34.371 -75.952 -23.819 1.00 62.35 H new ATOM 0 HD21 ASN A 50 33.347 -75.585 -27.194 1.00 71.25 H new ATOM 0 HD22 ASN A 50 33.361 -76.620 -25.762 1.00 71.25 H new ATOM 845 N LYS A 51 31.605 -76.459 -21.908 1.00 70.22 N ATOM 846 CA LYS A 51 30.840 -77.687 -21.724 1.00 1.35 C ATOM 847 C LYS A 51 29.634 -77.446 -20.822 1.00 14.40 C ATOM 848 O LYS A 51 29.271 -78.299 -20.012 1.00 2.54 O ATOM 849 CB LYS A 51 31.728 -78.780 -21.124 1.00 12.30 C ATOM 850 CG LYS A 51 32.652 -79.435 -22.135 1.00 64.12 C ATOM 851 CD LYS A 51 32.896 -80.897 -21.802 1.00 63.41 C ATOM 852 CE LYS A 51 33.771 -81.049 -20.567 1.00 70.41 C ATOM 853 NZ LYS A 51 33.838 -82.464 -20.106 1.00 3.32 N ATOM 0 H LYS A 51 31.857 -75.985 -21.041 1.00 70.22 H new ATOM 0 HA LYS A 51 30.482 -78.013 -22.701 1.00 1.35 H new ATOM 0 HB2 LYS A 51 32.327 -78.350 -20.322 1.00 12.30 H new ATOM 0 HB3 LYS A 51 31.095 -79.545 -20.674 1.00 12.30 H new ATOM 0 HG2 LYS A 51 32.217 -79.356 -23.131 1.00 64.12 H new ATOM 0 HG3 LYS A 51 33.603 -78.903 -22.159 1.00 64.12 H new ATOM 0 HD2 LYS A 51 31.942 -81.398 -21.637 1.00 63.41 H new ATOM 0 HD3 LYS A 51 33.372 -81.390 -22.650 1.00 63.41 H new ATOM 0 HE2 LYS A 51 34.777 -80.691 -20.788 1.00 70.41 H new ATOM 0 HE3 LYS A 51 33.379 -80.424 -19.765 1.00 70.41 H new ATOM 0 HZ1 LYS A 51 34.443 -82.526 -19.263 1.00 3.32 H new ATOM 0 HZ2 LYS A 51 32.882 -82.798 -19.871 1.00 3.32 H new ATOM 0 HZ3 LYS A 51 34.236 -83.057 -20.862 1.00 3.32 H new ATOM 897 N LEU A 54 23.604 -76.242 -19.424 1.00 31.35 N ATOM 898 CA LEU A 54 22.560 -75.345 -18.940 1.00 44.44 C ATOM 899 C LEU A 54 22.757 -73.936 -19.491 1.00 14.44 C ATOM 900 O LEU A 54 22.019 -73.014 -19.142 1.00 73.35 O ATOM 901 CB LEU A 54 22.557 -75.311 -17.411 1.00 72.20 C ATOM 902 CG LEU A 54 23.786 -74.687 -16.750 1.00 43.14 C ATOM 903 CD1 LEU A 54 23.389 -73.923 -15.497 1.00 32.33 C ATOM 904 CD2 LEU A 54 24.816 -75.758 -16.421 1.00 2.42 C ATOM 0 HA LEU A 54 21.599 -75.722 -19.290 1.00 44.44 H new ATOM 0 HB2 LEU A 54 21.675 -74.762 -17.082 1.00 72.20 H new ATOM 0 HB3 LEU A 54 22.452 -76.332 -17.045 1.00 72.20 H new ATOM 0 HG LEU A 54 24.234 -73.984 -17.452 1.00 43.14 H new ATOM 0 HD11 LEU A 54 24.277 -73.486 -15.041 1.00 32.33 H new ATOM 0 HD12 LEU A 54 22.689 -73.130 -15.761 1.00 32.33 H new ATOM 0 HD13 LEU A 54 22.916 -74.604 -14.790 1.00 32.33 H new ATOM 0 HD21 LEU A 54 25.684 -75.296 -15.951 1.00 2.42 H new ATOM 0 HD22 LEU A 54 24.378 -76.486 -15.738 1.00 2.42 H new ATOM 0 HD23 LEU A 54 25.124 -76.260 -17.338 1.00 2.42 H new ATOM 916 N ALA A 55 23.755 -73.776 -20.353 1.00 71.53 N ATOM 917 CA ALA A 55 24.045 -72.481 -20.955 1.00 62.12 C ATOM 918 C ALA A 55 22.797 -71.880 -21.593 1.00 43.00 C ATOM 919 O ALA A 55 22.652 -70.660 -21.666 1.00 45.43 O ATOM 920 CB ALA A 55 25.155 -72.615 -21.987 1.00 62.51 C ATOM 0 H ALA A 55 24.377 -74.528 -20.650 1.00 71.53 H new ATOM 0 HA ALA A 55 24.378 -71.808 -20.165 1.00 62.12 H new ATOM 0 HB1 ALA A 55 25.361 -71.640 -22.428 1.00 62.51 H new ATOM 0 HB2 ALA A 55 26.057 -72.993 -21.505 1.00 62.51 H new ATOM 0 HB3 ALA A 55 24.844 -73.308 -22.768 1.00 62.51 H new ATOM 926 N ASP A 56 21.900 -72.744 -22.054 1.00 15.13 N ATOM 927 CA ASP A 56 20.663 -72.298 -22.685 1.00 41.14 C ATOM 928 C ASP A 56 19.882 -71.372 -21.758 1.00 3.00 C ATOM 929 O ASP A 56 19.306 -70.378 -22.199 1.00 33.24 O ATOM 930 CB ASP A 56 19.800 -73.500 -23.071 1.00 71.11 C ATOM 931 CG ASP A 56 20.136 -74.036 -24.449 1.00 52.20 C ATOM 932 OD1 ASP A 56 20.467 -73.223 -25.337 1.00 44.25 O ATOM 933 OD2 ASP A 56 20.068 -75.268 -24.639 1.00 1.02 O ATOM 0 H ASP A 56 22.006 -73.757 -22.003 1.00 15.13 H new ATOM 0 HA ASP A 56 20.924 -71.743 -23.586 1.00 41.14 H new ATOM 0 HB2 ASP A 56 19.934 -74.292 -22.334 1.00 71.11 H new ATOM 0 HB3 ASP A 56 18.749 -73.213 -23.042 1.00 71.11 H new ATOM 938 N ALA A 57 19.868 -71.706 -20.472 1.00 32.13 N ATOM 939 CA ALA A 57 19.159 -70.904 -19.482 1.00 73.42 C ATOM 940 C ALA A 57 19.678 -69.471 -19.463 1.00 52.43 C ATOM 941 O ALA A 57 18.949 -68.541 -19.122 1.00 15.51 O ATOM 942 CB ALA A 57 19.288 -71.533 -18.103 1.00 3.13 C ATOM 0 H ALA A 57 20.339 -72.526 -20.091 1.00 32.13 H new ATOM 0 HA ALA A 57 18.105 -70.877 -19.759 1.00 73.42 H new ATOM 0 HB1 ALA A 57 18.754 -70.924 -17.374 1.00 3.13 H new ATOM 0 HB2 ALA A 57 18.862 -72.536 -18.119 1.00 3.13 H new ATOM 0 HB3 ALA A 57 20.341 -71.590 -17.826 1.00 3.13 H new ATOM 948 N GLY A 58 20.944 -69.299 -19.832 1.00 31.42 N ATOM 949 CA GLY A 58 21.539 -67.976 -19.849 1.00 51.21 C ATOM 950 C GLY A 58 20.714 -66.980 -20.640 1.00 1.45 C ATOM 951 O GLY A 58 20.720 -65.784 -20.344 1.00 63.41 O ATOM 0 H GLY A 58 21.568 -70.053 -20.119 1.00 31.42 H new ATOM 0 HA2 GLY A 58 21.652 -67.618 -18.826 1.00 51.21 H new ATOM 0 HA3 GLY A 58 22.539 -68.036 -20.278 1.00 51.21 H new ATOM 955 N PHE A 59 20.003 -67.471 -21.649 1.00 20.22 N ATOM 956 CA PHE A 59 19.171 -66.615 -22.487 1.00 23.15 C ATOM 957 C PHE A 59 18.176 -65.827 -21.640 1.00 3.13 C ATOM 958 O PHE A 59 17.802 -64.706 -21.985 1.00 25.33 O ATOM 959 CB PHE A 59 18.423 -67.453 -23.525 1.00 32.42 C ATOM 960 CG PHE A 59 18.017 -66.675 -24.744 1.00 34.34 C ATOM 961 CD1 PHE A 59 18.693 -66.837 -25.942 1.00 51.50 C ATOM 962 CD2 PHE A 59 16.959 -65.782 -24.691 1.00 34.14 C ATOM 963 CE1 PHE A 59 18.321 -66.122 -27.066 1.00 24.34 C ATOM 964 CE2 PHE A 59 16.582 -65.066 -25.811 1.00 3.51 C ATOM 965 CZ PHE A 59 17.265 -65.235 -27.000 1.00 3.15 C ATOM 0 H PHE A 59 19.986 -68.458 -21.907 1.00 20.22 H new ATOM 0 HA PHE A 59 19.823 -65.909 -23.002 1.00 23.15 H new ATOM 0 HB2 PHE A 59 19.055 -68.287 -23.830 1.00 32.42 H new ATOM 0 HB3 PHE A 59 17.533 -67.879 -23.063 1.00 32.42 H new ATOM 0 HD1 PHE A 59 19.520 -67.529 -25.999 1.00 51.50 H new ATOM 0 HD2 PHE A 59 16.423 -65.644 -23.764 1.00 34.14 H new ATOM 0 HE1 PHE A 59 18.856 -66.257 -27.994 1.00 24.34 H new ATOM 0 HE2 PHE A 59 15.754 -64.375 -25.757 1.00 3.51 H new ATOM 0 HZ PHE A 59 16.974 -64.674 -27.876 1.00 3.15 H new ATOM 975 N MET A 60 17.751 -66.422 -20.530 1.00 3.21 N ATOM 976 CA MET A 60 16.800 -65.776 -19.633 1.00 42.50 C ATOM 977 C MET A 60 17.483 -64.691 -18.806 1.00 42.33 C ATOM 978 O MET A 60 16.884 -63.661 -18.498 1.00 15.42 O ATOM 979 CB MET A 60 16.156 -66.809 -18.707 1.00 63.21 C ATOM 980 CG MET A 60 14.805 -66.377 -18.160 1.00 62.55 C ATOM 981 SD MET A 60 14.948 -65.378 -16.667 1.00 14.24 S ATOM 982 CE MET A 60 14.893 -66.647 -15.404 1.00 3.33 C ATOM 0 H MET A 60 18.050 -67.350 -20.230 1.00 3.21 H new ATOM 0 HA MET A 60 16.024 -65.311 -20.241 1.00 42.50 H new ATOM 0 HB2 MET A 60 16.036 -67.747 -19.250 1.00 63.21 H new ATOM 0 HB3 MET A 60 16.830 -67.007 -17.873 1.00 63.21 H new ATOM 0 HG2 MET A 60 14.273 -65.809 -18.923 1.00 62.55 H new ATOM 0 HG3 MET A 60 14.205 -67.261 -17.945 1.00 62.55 H new ATOM 0 HE1 MET A 60 14.971 -66.185 -14.420 1.00 3.33 H new ATOM 0 HE2 MET A 60 13.951 -67.191 -15.476 1.00 3.33 H new ATOM 0 HE3 MET A 60 15.723 -67.339 -15.547 1.00 3.33 H new ATOM 992 N LYS A 61 18.741 -64.929 -18.450 1.00 11.41 N ATOM 993 CA LYS A 61 19.507 -63.972 -17.660 1.00 33.04 C ATOM 994 C LYS A 61 19.660 -62.650 -18.404 1.00 53.25 C ATOM 995 O LYS A 61 19.717 -61.585 -17.790 1.00 45.13 O ATOM 996 CB LYS A 61 20.886 -64.544 -17.325 1.00 43.14 C ATOM 997 CG LYS A 61 21.762 -63.593 -16.528 1.00 31.12 C ATOM 998 CD LYS A 61 23.068 -64.251 -16.116 1.00 44.22 C ATOM 999 CE LYS A 61 22.869 -65.203 -14.947 1.00 11.11 C ATOM 1000 NZ LYS A 61 22.418 -64.488 -13.720 1.00 63.45 N ATOM 0 H LYS A 61 19.252 -65.777 -18.696 1.00 11.41 H new ATOM 0 HA LYS A 61 18.963 -63.786 -16.734 1.00 33.04 H new ATOM 0 HB2 LYS A 61 20.759 -65.468 -16.760 1.00 43.14 H new ATOM 0 HB3 LYS A 61 21.397 -64.805 -18.252 1.00 43.14 H new ATOM 0 HG2 LYS A 61 21.973 -62.705 -17.124 1.00 31.12 H new ATOM 0 HG3 LYS A 61 21.225 -63.260 -15.640 1.00 31.12 H new ATOM 0 HD2 LYS A 61 23.485 -64.796 -16.963 1.00 44.22 H new ATOM 0 HD3 LYS A 61 23.792 -63.484 -15.842 1.00 44.22 H new ATOM 0 HE2 LYS A 61 22.133 -65.961 -15.217 1.00 11.11 H new ATOM 0 HE3 LYS A 61 23.803 -65.725 -14.741 1.00 11.11 H new ATOM 0 HZ1 LYS A 61 22.630 -65.068 -12.883 1.00 63.45 H new ATOM 0 HZ2 LYS A 61 22.916 -63.578 -13.646 1.00 63.45 H new ATOM 0 HZ3 LYS A 61 21.393 -64.319 -13.774 1.00 63.45 H new ATOM 1014 N GLN A 62 19.723 -62.726 -19.730 1.00 20.32 N ATOM 1015 CA GLN A 62 19.868 -61.534 -20.557 1.00 63.52 C ATOM 1016 C GLN A 62 18.777 -60.517 -20.243 1.00 13.04 C ATOM 1017 O GLN A 62 19.039 -59.317 -20.153 1.00 64.42 O ATOM 1018 CB GLN A 62 19.822 -61.908 -22.040 1.00 34.32 C ATOM 1019 CG GLN A 62 20.473 -60.878 -22.948 1.00 2.12 C ATOM 1020 CD GLN A 62 21.918 -60.606 -22.579 1.00 64.04 C ATOM 1021 OE1 GLN A 62 22.307 -59.461 -22.348 1.00 43.23 O ATOM 1022 NE2 GLN A 62 22.723 -61.660 -22.522 1.00 65.54 N ATOM 0 H GLN A 62 19.676 -63.600 -20.254 1.00 20.32 H new ATOM 0 HA GLN A 62 20.835 -61.083 -20.333 1.00 63.52 H new ATOM 0 HB2 GLN A 62 20.318 -62.868 -22.179 1.00 34.32 H new ATOM 0 HB3 GLN A 62 18.783 -62.040 -22.341 1.00 34.32 H new ATOM 0 HG2 GLN A 62 20.425 -61.226 -23.980 1.00 2.12 H new ATOM 0 HG3 GLN A 62 19.908 -59.947 -22.899 1.00 2.12 H new ATOM 0 HE21 GLN A 62 22.358 -62.592 -22.721 1.00 65.54 H new ATOM 0 HE22 GLN A 62 23.706 -61.538 -22.279 1.00 65.54 H new ATOM 1031 N TYR A 63 17.552 -61.003 -20.076 1.00 71.42 N ATOM 1032 CA TYR A 63 16.419 -60.136 -19.774 1.00 45.13 C ATOM 1033 C TYR A 63 16.711 -59.263 -18.558 1.00 3.50 C ATOM 1034 O TYR A 63 16.343 -58.089 -18.519 1.00 64.22 O ATOM 1035 CB TYR A 63 15.162 -60.971 -19.527 1.00 22.14 C ATOM 1036 CG TYR A 63 14.382 -61.279 -20.785 1.00 22.13 C ATOM 1037 CD1 TYR A 63 13.027 -60.986 -20.874 1.00 51.35 C ATOM 1038 CD2 TYR A 63 15.000 -61.864 -21.883 1.00 72.21 C ATOM 1039 CE1 TYR A 63 12.310 -61.266 -22.022 1.00 11.14 C ATOM 1040 CE2 TYR A 63 14.291 -62.147 -23.035 1.00 1.53 C ATOM 1041 CZ TYR A 63 12.946 -61.846 -23.099 1.00 45.21 C ATOM 1042 OH TYR A 63 12.237 -62.127 -24.244 1.00 13.20 O ATOM 0 H TYR A 63 17.318 -61.993 -20.145 1.00 71.42 H new ATOM 0 HA TYR A 63 16.252 -59.487 -20.633 1.00 45.13 H new ATOM 0 HB2 TYR A 63 15.447 -61.908 -19.048 1.00 22.14 H new ATOM 0 HB3 TYR A 63 14.515 -60.440 -18.829 1.00 22.14 H new ATOM 0 HD1 TYR A 63 12.525 -60.532 -20.032 1.00 51.35 H new ATOM 0 HD2 TYR A 63 16.052 -62.102 -21.836 1.00 72.21 H new ATOM 0 HE1 TYR A 63 11.257 -61.032 -22.075 1.00 11.14 H new ATOM 0 HE2 TYR A 63 14.787 -62.601 -23.880 1.00 1.53 H new ATOM 0 HH TYR A 63 12.834 -62.533 -24.907 1.00 13.20 H new ATOM 1052 N GLY A 64 17.377 -59.845 -17.565 1.00 71.01 N ATOM 1053 CA GLY A 64 17.708 -59.107 -16.361 1.00 3.45 C ATOM 1054 C GLY A 64 16.524 -58.959 -15.426 1.00 74.44 C ATOM 1055 O GLY A 64 16.169 -57.848 -15.034 1.00 62.24 O ATOM 0 H GLY A 64 17.693 -60.815 -17.574 1.00 71.01 H new ATOM 0 HA2 GLY A 64 18.518 -59.616 -15.838 1.00 3.45 H new ATOM 0 HA3 GLY A 64 18.076 -58.118 -16.635 1.00 3.45 H new