USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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+ -128:sc= -0.341 (180deg=-0.635) USER MOD Single : A 13 GLN : amide:sc= -0.0962 K(o=-0.096,f=-1.9!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 26:sc= 0.945 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 163:sc= -0.184 (180deg=-0.78) USER MOD Single : A 61 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00397) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 9.004 -0.752 -0.379 1.00 72.11 N ATOM 92 CA GLU A 6 9.900 -1.895 -0.248 1.00 34.10 C ATOM 93 C GLU A 6 9.257 -2.997 0.590 1.00 0.42 C ATOM 94 O GLU A 6 9.855 -3.495 1.544 1.00 72.21 O ATOM 95 CB GLU A 6 11.224 -1.464 0.386 1.00 53.41 C ATOM 96 CG GLU A 6 12.135 -0.706 -0.565 1.00 24.30 C ATOM 97 CD GLU A 6 13.528 -0.503 0.000 1.00 71.01 C ATOM 98 OE1 GLU A 6 14.340 0.180 -0.658 1.00 44.21 O ATOM 99 OE2 GLU A 6 13.805 -1.027 1.099 1.00 43.21 O ATOM 0 HA GLU A 6 10.095 -2.288 -1.246 1.00 34.10 H new ATOM 0 HB2 GLU A 6 11.015 -0.837 1.253 1.00 53.41 H new ATOM 0 HB3 GLU A 6 11.748 -2.348 0.750 1.00 53.41 H new ATOM 0 HG2 GLU A 6 12.205 -1.250 -1.507 1.00 24.30 H new ATOM 0 HG3 GLU A 6 11.693 0.265 -0.790 1.00 24.30 H new ATOM 106 N VAL A 7 8.034 -3.371 0.227 1.00 23.23 N ATOM 107 CA VAL A 7 7.310 -4.413 0.944 1.00 34.54 C ATOM 108 C VAL A 7 8.168 -5.662 1.114 1.00 32.11 C ATOM 109 O VAL A 7 8.084 -6.352 2.130 1.00 25.41 O ATOM 110 CB VAL A 7 6.007 -4.794 0.216 1.00 61.21 C ATOM 111 CG1 VAL A 7 5.254 -5.864 0.992 1.00 62.11 C ATOM 112 CG2 VAL A 7 5.136 -3.565 0.005 1.00 43.12 C ATOM 0 H VAL A 7 7.524 -2.968 -0.559 1.00 23.23 H new ATOM 0 HA VAL A 7 7.064 -4.008 1.926 1.00 34.54 H new ATOM 0 HB VAL A 7 6.264 -5.202 -0.762 1.00 61.21 H new ATOM 0 HG11 VAL A 7 4.337 -6.120 0.462 1.00 62.11 H new ATOM 0 HG12 VAL A 7 5.878 -6.752 1.086 1.00 62.11 H new ATOM 0 HG13 VAL A 7 5.007 -5.487 1.985 1.00 62.11 H new ATOM 0 HG21 VAL A 7 4.220 -3.853 -0.511 1.00 43.12 H new ATOM 0 HG22 VAL A 7 4.886 -3.126 0.971 1.00 43.12 H new ATOM 0 HG23 VAL A 7 5.677 -2.835 -0.597 1.00 43.12 H new ATOM 122 N PHE A 8 8.993 -5.947 0.112 1.00 3.43 N ATOM 123 CA PHE A 8 9.868 -7.113 0.150 1.00 74.11 C ATOM 124 C PHE A 8 10.691 -7.134 1.434 1.00 21.43 C ATOM 125 O PHE A 8 11.012 -8.199 1.961 1.00 63.34 O ATOM 126 CB PHE A 8 10.797 -7.120 -1.065 1.00 41.55 C ATOM 127 CG PHE A 8 10.904 -8.462 -1.731 1.00 40.43 C ATOM 128 CD1 PHE A 8 11.147 -9.603 -0.984 1.00 55.02 C ATOM 129 CD2 PHE A 8 10.763 -8.582 -3.104 1.00 54.34 C ATOM 130 CE1 PHE A 8 11.245 -10.840 -1.594 1.00 1.33 C ATOM 131 CE2 PHE A 8 10.860 -9.816 -3.719 1.00 52.43 C ATOM 132 CZ PHE A 8 11.103 -10.946 -2.963 1.00 54.23 C ATOM 0 H PHE A 8 9.074 -5.386 -0.736 1.00 3.43 H new ATOM 0 HA PHE A 8 9.243 -8.006 0.126 1.00 74.11 H new ATOM 0 HB2 PHE A 8 10.438 -6.391 -1.791 1.00 41.55 H new ATOM 0 HB3 PHE A 8 11.791 -6.797 -0.754 1.00 41.55 H new ATOM 0 HD1 PHE A 8 11.261 -9.525 0.087 1.00 55.02 H new ATOM 0 HD2 PHE A 8 10.575 -7.701 -3.700 1.00 54.34 H new ATOM 0 HE1 PHE A 8 11.432 -11.722 -1.000 1.00 1.33 H new ATOM 0 HE2 PHE A 8 10.746 -9.897 -4.790 1.00 52.43 H new ATOM 0 HZ PHE A 8 11.182 -11.911 -3.442 1.00 54.23 H new ATOM 142 N ALA A 9 11.030 -5.950 1.933 1.00 53.24 N ATOM 143 CA ALA A 9 11.814 -5.831 3.155 1.00 22.44 C ATOM 144 C ALA A 9 11.190 -6.638 4.289 1.00 73.44 C ATOM 145 O ALA A 9 11.891 -7.127 5.174 1.00 42.31 O ATOM 146 CB ALA A 9 11.948 -4.370 3.557 1.00 22.01 C ATOM 0 H ALA A 9 10.773 -5.059 1.509 1.00 53.24 H new ATOM 0 HA ALA A 9 12.807 -6.235 2.960 1.00 22.44 H new ATOM 0 HB1 ALA A 9 12.536 -4.297 4.472 1.00 22.01 H new ATOM 0 HB2 ALA A 9 12.446 -3.818 2.760 1.00 22.01 H new ATOM 0 HB3 ALA A 9 10.958 -3.947 3.728 1.00 22.01 H new ATOM 152 N GLN A 10 9.868 -6.773 4.254 1.00 31.22 N ATOM 153 CA GLN A 10 9.150 -7.520 5.280 1.00 31.21 C ATOM 154 C GLN A 10 9.728 -8.922 5.438 1.00 65.41 C ATOM 155 O GLN A 10 10.102 -9.331 6.537 1.00 33.25 O ATOM 156 CB GLN A 10 7.663 -7.605 4.932 1.00 72.41 C ATOM 157 CG GLN A 10 6.937 -6.274 5.034 1.00 13.21 C ATOM 158 CD GLN A 10 5.454 -6.437 5.304 1.00 51.21 C ATOM 159 OE1 GLN A 10 4.923 -5.888 6.270 1.00 52.34 O ATOM 160 NE2 GLN A 10 4.776 -7.194 4.449 1.00 22.44 N ATOM 0 H GLN A 10 9.273 -6.375 3.527 1.00 31.22 H new ATOM 0 HA GLN A 10 9.265 -6.991 6.226 1.00 31.21 H new ATOM 0 HB2 GLN A 10 7.557 -7.990 3.918 1.00 72.41 H new ATOM 0 HB3 GLN A 10 7.183 -8.323 5.597 1.00 72.41 H new ATOM 0 HG2 GLN A 10 7.384 -5.681 5.831 1.00 13.21 H new ATOM 0 HG3 GLN A 10 7.075 -5.717 4.107 1.00 13.21 H new ATOM 0 HE21 GLN A 10 5.256 -7.630 3.662 1.00 22.44 H new ATOM 0 HE22 GLN A 10 3.775 -7.339 4.579 1.00 22.44 H new ATOM 169 N VAL A 11 9.800 -9.656 4.331 1.00 12.25 N ATOM 170 CA VAL A 11 10.334 -11.013 4.347 1.00 54.54 C ATOM 171 C VAL A 11 11.857 -11.004 4.296 1.00 63.11 C ATOM 172 O VAL A 11 12.512 -11.909 4.815 1.00 41.45 O ATOM 173 CB VAL A 11 9.796 -11.840 3.164 1.00 21.43 C ATOM 174 CG1 VAL A 11 10.245 -11.238 1.842 1.00 4.40 C ATOM 175 CG2 VAL A 11 10.247 -13.289 3.280 1.00 51.30 C ATOM 0 H VAL A 11 9.495 -9.333 3.413 1.00 12.25 H new ATOM 0 HA VAL A 11 10.008 -11.472 5.280 1.00 54.54 H new ATOM 0 HB VAL A 11 8.707 -11.818 3.193 1.00 21.43 H new ATOM 0 HG11 VAL A 11 9.855 -11.836 1.019 1.00 4.40 H new ATOM 0 HG12 VAL A 11 9.868 -10.218 1.760 1.00 4.40 H new ATOM 0 HG13 VAL A 11 11.334 -11.227 1.798 1.00 4.40 H new ATOM 0 HG21 VAL A 11 9.858 -13.860 2.437 1.00 51.30 H new ATOM 0 HG22 VAL A 11 11.336 -13.332 3.277 1.00 51.30 H new ATOM 0 HG23 VAL A 11 9.870 -13.714 4.210 1.00 51.30 H new ATOM 185 N LYS A 12 12.417 -9.976 3.668 1.00 41.24 N ATOM 186 CA LYS A 12 13.865 -9.847 3.550 1.00 54.34 C ATOM 187 C LYS A 12 14.510 -9.680 4.922 1.00 72.52 C ATOM 188 O LYS A 12 15.676 -10.024 5.114 1.00 33.04 O ATOM 189 CB LYS A 12 14.220 -8.654 2.659 1.00 0.23 C ATOM 190 CG LYS A 12 15.508 -8.841 1.877 1.00 64.20 C ATOM 191 CD LYS A 12 15.243 -9.412 0.494 1.00 50.31 C ATOM 192 CE LYS A 12 14.830 -10.874 0.564 1.00 44.01 C ATOM 193 NZ LYS A 12 15.874 -11.714 1.214 1.00 71.31 N ATOM 0 H LYS A 12 11.890 -9.219 3.232 1.00 41.24 H new ATOM 0 HA LYS A 12 14.250 -10.760 3.096 1.00 54.34 H new ATOM 0 HB2 LYS A 12 13.403 -8.478 1.960 1.00 0.23 H new ATOM 0 HB3 LYS A 12 14.307 -7.762 3.279 1.00 0.23 H new ATOM 0 HG2 LYS A 12 16.021 -7.884 1.784 1.00 64.20 H new ATOM 0 HG3 LYS A 12 16.174 -9.507 2.425 1.00 64.20 H new ATOM 0 HD2 LYS A 12 14.459 -8.834 0.005 1.00 50.31 H new ATOM 0 HD3 LYS A 12 16.139 -9.315 -0.119 1.00 50.31 H new ATOM 0 HE2 LYS A 12 13.896 -10.961 1.119 1.00 44.01 H new ATOM 0 HE3 LYS A 12 14.639 -11.246 -0.443 1.00 44.01 H new ATOM 0 HZ1 LYS A 12 16.099 -12.524 0.602 1.00 71.31 H new ATOM 0 HZ2 LYS A 12 16.732 -11.146 1.366 1.00 71.31 H new ATOM 0 HZ3 LYS A 12 15.521 -12.060 2.129 1.00 71.31 H new ATOM 207 N GLN A 13 13.743 -9.153 5.871 1.00 23.30 N ATOM 208 CA GLN A 13 14.241 -8.943 7.225 1.00 4.02 C ATOM 209 C GLN A 13 14.792 -10.239 7.810 1.00 21.41 C ATOM 210 O GLN A 13 15.667 -10.219 8.676 1.00 54.43 O ATOM 211 CB GLN A 13 13.128 -8.397 8.122 1.00 64.44 C ATOM 212 CG GLN A 13 13.639 -7.573 9.292 1.00 42.51 C ATOM 213 CD GLN A 13 12.629 -6.548 9.769 1.00 34.20 C ATOM 214 OE1 GLN A 13 11.540 -6.425 9.208 1.00 74.43 O ATOM 215 NE2 GLN A 13 12.985 -5.806 10.811 1.00 55.21 N ATOM 0 H GLN A 13 12.775 -8.864 5.727 1.00 23.30 H new ATOM 0 HA GLN A 13 15.050 -8.214 7.178 1.00 4.02 H new ATOM 0 HB2 GLN A 13 12.457 -7.783 7.521 1.00 64.44 H new ATOM 0 HB3 GLN A 13 12.540 -9.231 8.505 1.00 64.44 H new ATOM 0 HG2 GLN A 13 13.893 -8.239 10.117 1.00 42.51 H new ATOM 0 HG3 GLN A 13 14.557 -7.064 8.999 1.00 42.51 H new ATOM 0 HE21 GLN A 13 13.898 -5.942 11.246 1.00 55.21 H new ATOM 0 HE22 GLN A 13 12.346 -5.100 11.177 1.00 55.21 H new ATOM 224 N MET A 14 14.274 -11.366 7.332 1.00 51.34 N ATOM 225 CA MET A 14 14.715 -12.672 7.807 1.00 10.11 C ATOM 226 C MET A 14 16.233 -12.795 7.729 1.00 44.34 C ATOM 227 O MET A 14 16.877 -12.141 6.908 1.00 50.43 O ATOM 228 CB MET A 14 14.059 -13.785 6.988 1.00 15.11 C ATOM 229 CG MET A 14 12.696 -14.204 7.515 1.00 31.52 C ATOM 230 SD MET A 14 12.797 -15.063 9.098 1.00 45.52 S ATOM 231 CE MET A 14 12.694 -16.769 8.565 1.00 63.43 C ATOM 0 H MET A 14 13.548 -11.401 6.616 1.00 51.34 H new ATOM 0 HA MET A 14 14.413 -12.772 8.850 1.00 10.11 H new ATOM 0 HB2 MET A 14 13.954 -13.451 5.956 1.00 15.11 H new ATOM 0 HB3 MET A 14 14.718 -14.653 6.977 1.00 15.11 H new ATOM 0 HG2 MET A 14 12.066 -13.321 7.625 1.00 31.52 H new ATOM 0 HG3 MET A 14 12.212 -14.852 6.785 1.00 31.52 H new ATOM 0 HE1 MET A 14 12.743 -17.425 9.434 1.00 63.43 H new ATOM 0 HE2 MET A 14 11.752 -16.930 8.041 1.00 63.43 H new ATOM 0 HE3 MET A 14 13.524 -16.992 7.895 1.00 63.43 H new ATOM 696 N SER A 42 33.140 -66.771 -16.248 1.00 54.41 N ATOM 697 CA SER A 42 33.796 -68.010 -16.646 1.00 65.20 C ATOM 698 C SER A 42 33.654 -68.243 -18.147 1.00 40.11 C ATOM 699 O SER A 42 32.594 -68.647 -18.627 1.00 4.14 O ATOM 700 CB SER A 42 33.207 -69.194 -15.877 1.00 24.13 C ATOM 701 OG SER A 42 31.850 -69.403 -16.224 1.00 75.21 O ATOM 0 HA SER A 42 34.856 -67.923 -16.408 1.00 65.20 H new ATOM 0 HB2 SER A 42 33.783 -70.094 -16.092 1.00 24.13 H new ATOM 0 HB3 SER A 42 33.288 -69.012 -14.805 1.00 24.13 H new ATOM 0 HG SER A 42 31.687 -69.061 -17.128 1.00 75.21 H new ATOM 707 N PHE A 43 34.729 -67.985 -18.884 1.00 43.21 N ATOM 708 CA PHE A 43 34.725 -68.165 -20.331 1.00 44.42 C ATOM 709 C PHE A 43 34.519 -69.632 -20.696 1.00 44.24 C ATOM 710 O PHE A 43 33.961 -69.948 -21.747 1.00 75.20 O ATOM 711 CB PHE A 43 36.037 -67.657 -20.933 1.00 43.11 C ATOM 712 CG PHE A 43 37.229 -68.492 -20.563 1.00 64.42 C ATOM 713 CD1 PHE A 43 37.693 -69.479 -21.419 1.00 3.43 C ATOM 714 CD2 PHE A 43 37.886 -68.292 -19.360 1.00 11.25 C ATOM 715 CE1 PHE A 43 38.790 -70.249 -21.082 1.00 3.05 C ATOM 716 CE2 PHE A 43 38.984 -69.059 -19.017 1.00 55.32 C ATOM 717 CZ PHE A 43 39.436 -70.039 -19.879 1.00 35.34 C ATOM 0 H PHE A 43 35.614 -67.651 -18.503 1.00 43.21 H new ATOM 0 HA PHE A 43 33.897 -67.587 -20.742 1.00 44.42 H new ATOM 0 HB2 PHE A 43 35.944 -67.632 -22.019 1.00 43.11 H new ATOM 0 HB3 PHE A 43 36.205 -66.632 -20.604 1.00 43.11 H new ATOM 0 HD1 PHE A 43 37.191 -69.648 -22.360 1.00 3.43 H new ATOM 0 HD2 PHE A 43 37.536 -67.528 -18.682 1.00 11.25 H new ATOM 0 HE1 PHE A 43 39.142 -71.014 -21.758 1.00 3.05 H new ATOM 0 HE2 PHE A 43 39.488 -68.892 -18.076 1.00 55.32 H new ATOM 0 HZ PHE A 43 40.293 -70.640 -19.613 1.00 35.34 H new ATOM 727 N ILE A 44 34.975 -70.522 -19.822 1.00 62.40 N ATOM 728 CA ILE A 44 34.841 -71.956 -20.052 1.00 13.53 C ATOM 729 C ILE A 44 33.381 -72.344 -20.263 1.00 3.14 C ATOM 730 O ILE A 44 33.081 -73.304 -20.972 1.00 10.42 O ATOM 731 CB ILE A 44 35.412 -72.770 -18.876 1.00 63.12 C ATOM 732 CG1 ILE A 44 35.371 -74.266 -19.196 1.00 44.21 C ATOM 733 CG2 ILE A 44 34.638 -72.474 -17.601 1.00 35.44 C ATOM 734 CD1 ILE A 44 36.342 -75.086 -18.376 1.00 2.14 C ATOM 0 H ILE A 44 35.440 -70.276 -18.948 1.00 62.40 H new ATOM 0 HA ILE A 44 35.410 -72.186 -20.953 1.00 13.53 H new ATOM 0 HB ILE A 44 36.451 -72.479 -18.722 1.00 63.12 H new ATOM 0 HG12 ILE A 44 34.361 -74.638 -19.027 1.00 44.21 H new ATOM 0 HG13 ILE A 44 35.590 -74.409 -20.254 1.00 44.21 H new ATOM 0 HG21 ILE A 44 35.054 -73.057 -16.779 1.00 35.44 H new ATOM 0 HG22 ILE A 44 34.714 -71.412 -17.367 1.00 35.44 H new ATOM 0 HG23 ILE A 44 33.590 -72.740 -17.741 1.00 35.44 H new ATOM 0 HD11 ILE A 44 36.258 -76.136 -18.656 1.00 2.14 H new ATOM 0 HD12 ILE A 44 37.359 -74.741 -18.563 1.00 2.14 H new ATOM 0 HD13 ILE A 44 36.110 -74.973 -17.317 1.00 2.14 H new ATOM 746 N GLU A 45 32.478 -71.590 -19.643 1.00 64.20 N ATOM 747 CA GLU A 45 31.050 -71.856 -19.764 1.00 53.33 C ATOM 748 C GLU A 45 30.601 -71.762 -21.220 1.00 15.23 C ATOM 749 O GLU A 45 29.866 -72.619 -21.710 1.00 74.11 O ATOM 750 CB GLU A 45 30.251 -70.871 -18.908 1.00 11.00 C ATOM 751 CG GLU A 45 28.810 -71.295 -18.677 1.00 23.14 C ATOM 752 CD GLU A 45 28.159 -70.547 -17.530 1.00 30.25 C ATOM 753 OE1 GLU A 45 27.621 -69.446 -17.770 1.00 12.03 O ATOM 754 OE2 GLU A 45 28.188 -71.062 -16.392 1.00 75.24 O ATOM 0 H GLU A 45 32.710 -70.791 -19.053 1.00 64.20 H new ATOM 0 HA GLU A 45 30.863 -72.869 -19.409 1.00 53.33 H new ATOM 0 HB2 GLU A 45 30.746 -70.756 -17.944 1.00 11.00 H new ATOM 0 HB3 GLU A 45 30.260 -69.893 -19.390 1.00 11.00 H new ATOM 0 HG2 GLU A 45 28.235 -71.127 -19.588 1.00 23.14 H new ATOM 0 HG3 GLU A 45 28.778 -72.365 -18.473 1.00 23.14 H new ATOM 761 N ASP A 46 31.047 -70.714 -21.904 1.00 22.51 N ATOM 762 CA ASP A 46 30.692 -70.508 -23.303 1.00 44.42 C ATOM 763 C ASP A 46 31.243 -71.632 -24.175 1.00 51.43 C ATOM 764 O ASP A 46 30.593 -72.069 -25.126 1.00 23.31 O ATOM 765 CB ASP A 46 31.223 -69.159 -23.792 1.00 64.11 C ATOM 766 CG ASP A 46 30.325 -68.005 -23.395 1.00 13.40 C ATOM 767 OD1 ASP A 46 29.962 -67.203 -24.281 1.00 40.52 O ATOM 768 OD2 ASP A 46 29.983 -67.903 -22.198 1.00 64.42 O ATOM 0 H ASP A 46 31.655 -69.994 -21.512 1.00 22.51 H new ATOM 0 HA ASP A 46 29.605 -70.512 -23.381 1.00 44.42 H new ATOM 0 HB2 ASP A 46 32.221 -68.996 -23.385 1.00 64.11 H new ATOM 0 HB3 ASP A 46 31.321 -69.182 -24.877 1.00 64.11 H new ATOM 773 N LEU A 47 32.444 -72.094 -23.847 1.00 21.03 N ATOM 774 CA LEU A 47 33.083 -73.167 -24.601 1.00 4.14 C ATOM 775 C LEU A 47 32.221 -74.425 -24.595 1.00 24.35 C ATOM 776 O LEU A 47 32.201 -75.181 -25.567 1.00 33.43 O ATOM 777 CB LEU A 47 34.462 -73.477 -24.015 1.00 43.33 C ATOM 778 CG LEU A 47 35.407 -74.278 -24.911 1.00 43.15 C ATOM 779 CD1 LEU A 47 36.101 -73.363 -25.909 1.00 74.11 C ATOM 780 CD2 LEU A 47 36.431 -75.028 -24.072 1.00 1.44 C ATOM 0 H LEU A 47 32.995 -71.743 -23.064 1.00 21.03 H new ATOM 0 HA LEU A 47 33.199 -72.834 -25.632 1.00 4.14 H new ATOM 0 HB2 LEU A 47 34.947 -72.534 -23.760 1.00 43.33 H new ATOM 0 HB3 LEU A 47 34.324 -74.026 -23.084 1.00 43.33 H new ATOM 0 HG LEU A 47 34.818 -75.007 -25.466 1.00 43.15 H new ATOM 0 HD11 LEU A 47 36.769 -73.951 -26.538 1.00 74.11 H new ATOM 0 HD12 LEU A 47 35.354 -72.872 -26.533 1.00 74.11 H new ATOM 0 HD13 LEU A 47 36.677 -72.610 -25.372 1.00 74.11 H new ATOM 0 HD21 LEU A 47 37.095 -75.592 -24.727 1.00 1.44 H new ATOM 0 HD22 LEU A 47 37.015 -74.316 -23.489 1.00 1.44 H new ATOM 0 HD23 LEU A 47 35.917 -75.714 -23.398 1.00 1.44 H new ATOM 792 N LEU A 48 31.509 -74.643 -23.494 1.00 44.13 N ATOM 793 CA LEU A 48 30.643 -75.809 -23.362 1.00 53.10 C ATOM 794 C LEU A 48 29.469 -75.728 -24.332 1.00 54.53 C ATOM 795 O LEU A 48 28.993 -76.746 -24.834 1.00 74.11 O ATOM 796 CB LEU A 48 30.126 -75.925 -21.927 1.00 0.41 C ATOM 797 CG LEU A 48 31.180 -76.205 -20.855 1.00 13.53 C ATOM 798 CD1 LEU A 48 30.537 -76.264 -19.478 1.00 22.34 C ATOM 799 CD2 LEU A 48 31.918 -77.500 -21.158 1.00 33.44 C ATOM 0 H LEU A 48 31.515 -74.028 -22.681 1.00 44.13 H new ATOM 0 HA LEU A 48 31.230 -76.695 -23.603 1.00 53.10 H new ATOM 0 HB2 LEU A 48 29.613 -74.998 -21.671 1.00 0.41 H new ATOM 0 HB3 LEU A 48 29.382 -76.721 -21.893 1.00 0.41 H new ATOM 0 HG LEU A 48 31.903 -75.389 -20.861 1.00 13.53 H new ATOM 0 HD11 LEU A 48 31.302 -76.464 -18.728 1.00 22.34 H new ATOM 0 HD12 LEU A 48 30.055 -75.311 -19.260 1.00 22.34 H new ATOM 0 HD13 LEU A 48 29.792 -77.060 -19.458 1.00 22.34 H new ATOM 0 HD21 LEU A 48 32.664 -77.683 -20.385 1.00 33.44 H new ATOM 0 HD22 LEU A 48 31.208 -78.327 -21.180 1.00 33.44 H new ATOM 0 HD23 LEU A 48 32.412 -77.419 -22.127 1.00 33.44 H new ATOM 811 N PHE A 49 29.007 -74.509 -24.594 1.00 22.01 N ATOM 812 CA PHE A 49 27.889 -74.294 -25.505 1.00 64.24 C ATOM 813 C PHE A 49 28.176 -74.910 -26.872 1.00 40.40 C ATOM 814 O PHE A 49 27.332 -75.599 -27.443 1.00 42.44 O ATOM 815 CB PHE A 49 27.607 -72.798 -25.656 1.00 42.14 C ATOM 816 CG PHE A 49 26.266 -72.499 -26.264 1.00 25.12 C ATOM 817 CD1 PHE A 49 26.148 -72.235 -27.619 1.00 23.22 C ATOM 818 CD2 PHE A 49 25.124 -72.482 -25.480 1.00 3.44 C ATOM 819 CE1 PHE A 49 24.916 -71.960 -28.181 1.00 71.22 C ATOM 820 CE2 PHE A 49 23.889 -72.208 -26.036 1.00 43.33 C ATOM 821 CZ PHE A 49 23.785 -71.945 -27.388 1.00 61.44 C ATOM 0 H PHE A 49 29.390 -73.655 -24.188 1.00 22.01 H new ATOM 0 HA PHE A 49 27.010 -74.781 -25.083 1.00 64.24 H new ATOM 0 HB2 PHE A 49 27.666 -72.324 -24.676 1.00 42.14 H new ATOM 0 HB3 PHE A 49 28.385 -72.350 -26.274 1.00 42.14 H new ATOM 0 HD1 PHE A 49 27.029 -72.244 -28.243 1.00 23.22 H new ATOM 0 HD2 PHE A 49 25.200 -72.685 -24.422 1.00 3.44 H new ATOM 0 HE1 PHE A 49 24.837 -71.757 -29.239 1.00 71.22 H new ATOM 0 HE2 PHE A 49 23.006 -72.199 -25.414 1.00 43.33 H new ATOM 0 HZ PHE A 49 22.821 -71.728 -27.824 1.00 61.44 H new ATOM 831 N ASN A 50 29.373 -74.654 -27.390 1.00 21.31 N ATOM 832 CA ASN A 50 29.772 -75.182 -28.690 1.00 13.31 C ATOM 833 C ASN A 50 29.776 -76.707 -28.680 1.00 23.31 C ATOM 834 O ASN A 50 29.657 -77.347 -29.725 1.00 50.22 O ATOM 835 CB ASN A 50 31.158 -74.659 -29.072 1.00 51.14 C ATOM 836 CG ASN A 50 31.598 -75.137 -30.443 1.00 23.04 C ATOM 837 OD1 ASN A 50 32.346 -76.108 -30.563 1.00 15.11 O ATOM 838 ND2 ASN A 50 31.136 -74.455 -31.484 1.00 12.11 N ATOM 0 H ASN A 50 30.083 -74.085 -26.930 1.00 21.31 H new ATOM 0 HA ASN A 50 29.047 -74.844 -29.430 1.00 13.31 H new ATOM 0 HB2 ASN A 50 31.150 -73.569 -29.055 1.00 51.14 H new ATOM 0 HB3 ASN A 50 31.884 -74.983 -28.327 1.00 51.14 H new ATOM 0 HD21 ASN A 50 31.399 -74.729 -32.431 1.00 12.11 H new ATOM 0 HD22 ASN A 50 30.518 -73.657 -31.337 1.00 12.11 H new ATOM 845 N LYS A 51 29.914 -77.285 -27.491 1.00 62.24 N ATOM 846 CA LYS A 51 29.932 -78.736 -27.343 1.00 5.42 C ATOM 847 C LYS A 51 28.544 -79.265 -27.000 1.00 13.15 C ATOM 848 O LYS A 51 28.402 -80.201 -26.213 1.00 22.21 O ATOM 849 CB LYS A 51 30.929 -79.145 -26.256 1.00 10.01 C ATOM 850 CG LYS A 51 32.380 -78.926 -26.647 1.00 41.13 C ATOM 851 CD LYS A 51 32.808 -79.873 -27.756 1.00 32.23 C ATOM 852 CE LYS A 51 32.790 -81.321 -27.289 1.00 42.24 C ATOM 853 NZ LYS A 51 33.541 -82.212 -28.217 1.00 54.43 N ATOM 0 H LYS A 51 30.015 -76.771 -26.616 1.00 62.24 H new ATOM 0 HA LYS A 51 30.242 -79.170 -28.294 1.00 5.42 H new ATOM 0 HB2 LYS A 51 30.717 -78.579 -25.349 1.00 10.01 H new ATOM 0 HB3 LYS A 51 30.781 -80.198 -26.017 1.00 10.01 H new ATOM 0 HG2 LYS A 51 32.518 -77.895 -26.974 1.00 41.13 H new ATOM 0 HG3 LYS A 51 33.019 -79.072 -25.776 1.00 41.13 H new ATOM 0 HD2 LYS A 51 32.143 -79.757 -28.612 1.00 32.23 H new ATOM 0 HD3 LYS A 51 33.811 -79.611 -28.093 1.00 32.23 H new ATOM 0 HE2 LYS A 51 33.224 -81.386 -26.291 1.00 42.24 H new ATOM 0 HE3 LYS A 51 31.759 -81.665 -27.211 1.00 42.24 H new ATOM 0 HZ1 LYS A 51 33.505 -83.190 -27.864 1.00 54.43 H new ATOM 0 HZ2 LYS A 51 33.111 -82.169 -29.163 1.00 54.43 H new ATOM 0 HZ3 LYS A 51 34.531 -81.900 -28.272 1.00 54.43 H new ATOM 897 N LEU A 54 26.290 -83.116 -27.911 1.00 34.42 N ATOM 898 CA LEU A 54 25.886 -84.243 -27.077 1.00 21.32 C ATOM 899 C LEU A 54 24.368 -84.391 -27.058 1.00 41.21 C ATOM 900 O LEU A 54 23.842 -85.458 -26.744 1.00 61.22 O ATOM 901 CB LEU A 54 26.410 -84.061 -25.651 1.00 72.31 C ATOM 902 CG LEU A 54 25.587 -83.145 -24.746 1.00 14.44 C ATOM 903 CD1 LEU A 54 26.083 -83.227 -23.310 1.00 53.53 C ATOM 904 CD2 LEU A 54 25.640 -81.710 -25.249 1.00 51.42 C ATOM 0 HA LEU A 54 26.315 -85.150 -27.503 1.00 21.32 H new ATOM 0 HB2 LEU A 54 26.473 -85.042 -25.180 1.00 72.31 H new ATOM 0 HB3 LEU A 54 27.425 -83.668 -25.706 1.00 72.31 H new ATOM 0 HG LEU A 54 24.550 -83.479 -24.770 1.00 14.44 H new ATOM 0 HD11 LEU A 54 25.485 -82.568 -22.680 1.00 53.53 H new ATOM 0 HD12 LEU A 54 25.992 -84.252 -22.952 1.00 53.53 H new ATOM 0 HD13 LEU A 54 27.128 -82.919 -23.268 1.00 53.53 H new ATOM 0 HD21 LEU A 54 25.048 -81.072 -24.592 1.00 51.42 H new ATOM 0 HD22 LEU A 54 26.674 -81.365 -25.255 1.00 51.42 H new ATOM 0 HD23 LEU A 54 25.236 -81.664 -26.260 1.00 51.42 H new ATOM 916 N ALA A 55 23.670 -83.313 -27.398 1.00 53.45 N ATOM 917 CA ALA A 55 22.212 -83.323 -27.425 1.00 24.31 C ATOM 918 C ALA A 55 21.689 -84.350 -28.424 1.00 10.32 C ATOM 919 O ALA A 55 20.730 -85.070 -28.144 1.00 5.23 O ATOM 920 CB ALA A 55 21.680 -81.938 -27.761 1.00 44.01 C ATOM 0 H ALA A 55 24.090 -82.421 -27.659 1.00 53.45 H new ATOM 0 HA ALA A 55 21.857 -83.605 -26.434 1.00 24.31 H new ATOM 0 HB1 ALA A 55 20.590 -81.961 -27.778 1.00 44.01 H new ATOM 0 HB2 ALA A 55 22.017 -81.226 -27.007 1.00 44.01 H new ATOM 0 HB3 ALA A 55 22.051 -81.633 -28.739 1.00 44.01 H new ATOM 926 N ASP A 56 22.323 -84.411 -29.589 1.00 44.13 N ATOM 927 CA ASP A 56 21.922 -85.350 -30.630 1.00 53.02 C ATOM 928 C ASP A 56 22.795 -86.600 -30.600 1.00 70.45 C ATOM 929 O ASP A 56 22.300 -87.719 -30.737 1.00 53.40 O ATOM 930 CB ASP A 56 22.006 -84.686 -32.006 1.00 21.43 C ATOM 931 CG ASP A 56 23.398 -84.173 -32.316 1.00 42.41 C ATOM 932 OD1 ASP A 56 23.712 -83.031 -31.918 1.00 41.12 O ATOM 933 OD2 ASP A 56 24.174 -84.912 -32.956 1.00 62.32 O ATOM 0 H ASP A 56 23.117 -83.821 -29.837 1.00 44.13 H new ATOM 0 HA ASP A 56 20.890 -85.645 -30.441 1.00 53.02 H new ATOM 0 HB2 ASP A 56 21.707 -85.403 -32.771 1.00 21.43 H new ATOM 0 HB3 ASP A 56 21.298 -83.858 -32.051 1.00 21.43 H new ATOM 938 N ALA A 57 24.097 -86.403 -30.422 1.00 50.41 N ATOM 939 CA ALA A 57 25.039 -87.514 -30.374 1.00 11.14 C ATOM 940 C ALA A 57 24.710 -88.463 -29.226 1.00 74.15 C ATOM 941 O ALA A 57 25.136 -89.617 -29.221 1.00 31.12 O ATOM 942 CB ALA A 57 26.462 -86.994 -30.239 1.00 4.33 C ATOM 0 H ALA A 57 24.524 -85.483 -30.309 1.00 50.41 H new ATOM 0 HA ALA A 57 24.954 -88.071 -31.307 1.00 11.14 H new ATOM 0 HB1 ALA A 57 27.155 -87.835 -30.204 1.00 4.33 H new ATOM 0 HB2 ALA A 57 26.701 -86.362 -31.094 1.00 4.33 H new ATOM 0 HB3 ALA A 57 26.551 -86.412 -29.322 1.00 4.33 H new ATOM 948 N GLY A 58 23.948 -87.969 -28.255 1.00 41.50 N ATOM 949 CA GLY A 58 23.575 -88.786 -27.115 1.00 65.25 C ATOM 950 C GLY A 58 22.762 -90.001 -27.515 1.00 21.20 C ATOM 951 O GLY A 58 22.618 -90.944 -26.737 1.00 21.33 O ATOM 0 H GLY A 58 23.582 -87.017 -28.238 1.00 41.50 H new ATOM 0 HA2 GLY A 58 24.476 -89.111 -26.594 1.00 65.25 H new ATOM 0 HA3 GLY A 58 23.000 -88.183 -26.412 1.00 65.25 H new ATOM 955 N PHE A 59 22.227 -89.979 -28.731 1.00 71.31 N ATOM 956 CA PHE A 59 21.421 -91.087 -29.232 1.00 12.42 C ATOM 957 C PHE A 59 22.244 -92.369 -29.305 1.00 63.20 C ATOM 958 O PHE A 59 21.696 -93.466 -29.404 1.00 70.41 O ATOM 959 CB PHE A 59 20.856 -90.750 -30.613 1.00 60.35 C ATOM 960 CG PHE A 59 21.830 -90.985 -31.733 1.00 32.24 C ATOM 961 CD1 PHE A 59 21.494 -91.801 -32.801 1.00 21.00 C ATOM 962 CD2 PHE A 59 23.081 -90.391 -31.716 1.00 3.31 C ATOM 963 CE1 PHE A 59 22.388 -92.019 -33.833 1.00 33.13 C ATOM 964 CE2 PHE A 59 23.979 -90.605 -32.745 1.00 12.32 C ATOM 965 CZ PHE A 59 23.632 -91.421 -33.804 1.00 1.21 C ATOM 0 H PHE A 59 22.337 -89.206 -29.388 1.00 71.31 H new ATOM 0 HA PHE A 59 20.595 -91.246 -28.538 1.00 12.42 H new ATOM 0 HB2 PHE A 59 19.963 -91.349 -30.787 1.00 60.35 H new ATOM 0 HB3 PHE A 59 20.546 -89.705 -30.625 1.00 60.35 H new ATOM 0 HD1 PHE A 59 20.523 -92.272 -32.828 1.00 21.00 H new ATOM 0 HD2 PHE A 59 23.358 -89.753 -30.890 1.00 3.31 H new ATOM 0 HE1 PHE A 59 22.114 -92.656 -34.661 1.00 33.13 H new ATOM 0 HE2 PHE A 59 24.951 -90.135 -32.721 1.00 12.32 H new ATOM 0 HZ PHE A 59 24.333 -91.591 -34.608 1.00 1.21 H new ATOM 975 N MET A 60 23.564 -92.221 -29.256 1.00 22.40 N ATOM 976 CA MET A 60 24.464 -93.368 -29.316 1.00 52.51 C ATOM 977 C MET A 60 24.233 -94.302 -28.133 1.00 60.41 C ATOM 978 O MET A 60 24.659 -95.458 -28.149 1.00 53.40 O ATOM 979 CB MET A 60 25.920 -92.899 -29.335 1.00 22.44 C ATOM 980 CG MET A 60 26.309 -92.174 -30.613 1.00 22.04 C ATOM 981 SD MET A 60 27.998 -91.543 -30.567 1.00 33.31 S ATOM 982 CE MET A 60 28.914 -93.052 -30.262 1.00 3.42 C ATOM 0 H MET A 60 24.034 -91.319 -29.175 1.00 22.40 H new ATOM 0 HA MET A 60 24.255 -93.916 -30.235 1.00 52.51 H new ATOM 0 HB2 MET A 60 26.091 -92.238 -28.486 1.00 22.44 H new ATOM 0 HB3 MET A 60 26.573 -93.762 -29.204 1.00 22.44 H new ATOM 0 HG2 MET A 60 26.202 -92.853 -31.459 1.00 22.04 H new ATOM 0 HG3 MET A 60 25.620 -91.346 -30.780 1.00 22.04 H new ATOM 0 HE1 MET A 60 29.965 -92.894 -30.503 1.00 3.42 H new ATOM 0 HE2 MET A 60 28.820 -93.329 -29.212 1.00 3.42 H new ATOM 0 HE3 MET A 60 28.515 -93.852 -30.886 1.00 3.42 H new ATOM 992 N LYS A 61 23.557 -93.796 -27.108 1.00 12.14 N ATOM 993 CA LYS A 61 23.268 -94.585 -25.916 1.00 62.21 C ATOM 994 C LYS A 61 22.418 -95.803 -26.263 1.00 61.31 C ATOM 995 O LYS A 61 22.331 -96.752 -25.484 1.00 53.10 O ATOM 996 CB LYS A 61 22.548 -93.728 -24.873 1.00 53.43 C ATOM 997 CG LYS A 61 21.035 -93.753 -25.005 1.00 52.45 C ATOM 998 CD LYS A 61 20.576 -93.085 -26.291 1.00 42.11 C ATOM 999 CE LYS A 61 19.123 -93.410 -26.600 1.00 70.24 C ATOM 1000 NZ LYS A 61 18.200 -92.857 -25.571 1.00 73.31 N ATOM 0 H LYS A 61 23.198 -92.842 -27.078 1.00 12.14 H new ATOM 0 HA LYS A 61 24.215 -94.930 -25.502 1.00 62.21 H new ATOM 0 HB2 LYS A 61 22.823 -94.075 -23.877 1.00 53.43 H new ATOM 0 HB3 LYS A 61 22.895 -92.698 -24.959 1.00 53.43 H new ATOM 0 HG2 LYS A 61 20.684 -94.785 -24.985 1.00 52.45 H new ATOM 0 HG3 LYS A 61 20.586 -93.247 -24.151 1.00 52.45 H new ATOM 0 HD2 LYS A 61 20.698 -92.005 -26.205 1.00 42.11 H new ATOM 0 HD3 LYS A 61 21.207 -93.412 -27.117 1.00 42.11 H new ATOM 0 HE2 LYS A 61 18.861 -93.006 -27.578 1.00 70.24 H new ATOM 0 HE3 LYS A 61 18.997 -94.491 -26.657 1.00 70.24 H new ATOM 0 HZ1 LYS A 61 17.217 -93.071 -25.835 1.00 73.31 H new ATOM 0 HZ2 LYS A 61 18.412 -93.287 -24.648 1.00 73.31 H new ATOM 0 HZ3 LYS A 61 18.326 -91.826 -25.510 1.00 73.31 H new ATOM 1014 N GLN A 62 21.795 -95.770 -27.437 1.00 4.31 N ATOM 1015 CA GLN A 62 20.953 -96.872 -27.886 1.00 63.11 C ATOM 1016 C GLN A 62 21.798 -98.086 -28.259 1.00 44.42 C ATOM 1017 O GLN A 62 21.274 -99.181 -28.460 1.00 63.52 O ATOM 1018 CB GLN A 62 20.105 -96.439 -29.083 1.00 42.21 C ATOM 1019 CG GLN A 62 19.113 -97.496 -29.540 1.00 63.14 C ATOM 1020 CD GLN A 62 18.226 -97.014 -30.671 1.00 44.14 C ATOM 1021 OE1 GLN A 62 17.112 -96.542 -30.444 1.00 31.51 O ATOM 1022 NE2 GLN A 62 18.718 -97.129 -31.900 1.00 34.53 N ATOM 0 H GLN A 62 21.858 -94.992 -28.094 1.00 4.31 H new ATOM 0 HA GLN A 62 20.293 -97.150 -27.064 1.00 63.11 H new ATOM 0 HB2 GLN A 62 19.561 -95.531 -28.823 1.00 42.21 H new ATOM 0 HB3 GLN A 62 20.765 -96.189 -29.914 1.00 42.21 H new ATOM 0 HG2 GLN A 62 19.657 -98.384 -29.863 1.00 63.14 H new ATOM 0 HG3 GLN A 62 18.490 -97.793 -28.696 1.00 63.14 H new ATOM 0 HE21 GLN A 62 19.647 -97.526 -32.043 1.00 34.53 H new ATOM 0 HE22 GLN A 62 18.167 -96.820 -32.701 1.00 34.53 H new ATOM 1031 N TYR A 63 23.108 -97.883 -28.351 1.00 11.35 N ATOM 1032 CA TYR A 63 24.026 -98.960 -28.702 1.00 55.25 C ATOM 1033 C TYR A 63 23.863-100.145 -27.756 1.00 20.12 C ATOM 1034 O TYR A 63 24.152-101.286 -28.115 1.00 41.42 O ATOM 1035 CB TYR A 63 25.470 -98.459 -28.667 1.00 64.02 C ATOM 1036 CG TYR A 63 26.051 -98.384 -27.273 1.00 43.33 C ATOM 1037 CD1 TYR A 63 27.210 -99.077 -26.944 1.00 51.31 C ATOM 1038 CD2 TYR A 63 25.441 -97.621 -26.285 1.00 45.44 C ATOM 1039 CE1 TYR A 63 27.744 -99.011 -25.672 1.00 30.53 C ATOM 1040 CE2 TYR A 63 25.969 -97.548 -25.011 1.00 23.31 C ATOM 1041 CZ TYR A 63 27.120 -98.246 -24.709 1.00 4.42 C ATOM 1042 OH TYR A 63 27.649 -98.177 -23.440 1.00 34.41 O ATOM 0 H TYR A 63 23.558 -96.982 -28.187 1.00 11.35 H new ATOM 0 HA TYR A 63 23.788 -99.291 -29.713 1.00 55.25 H new ATOM 0 HB2 TYR A 63 26.089 -99.119 -29.275 1.00 64.02 H new ATOM 0 HB3 TYR A 63 25.514 -97.470 -29.124 1.00 64.02 H new ATOM 0 HD1 TYR A 63 27.701 -99.677 -27.696 1.00 51.31 H new ATOM 0 HD2 TYR A 63 24.538 -97.076 -26.517 1.00 45.44 H new ATOM 0 HE1 TYR A 63 28.645 -99.556 -25.433 1.00 30.53 H new ATOM 0 HE2 TYR A 63 25.484 -96.948 -24.255 1.00 23.31 H new ATOM 0 HH TYR A 63 27.090 -97.595 -22.884 1.00 34.41 H new ATOM 1052 N GLY A 64 23.397 -99.865 -26.542 1.00 72.43 N ATOM 1053 CA GLY A 64 23.203-100.917 -25.562 1.00 33.44 C ATOM 1054 C GLY A 64 22.352-102.055 -26.092 1.00 4.31 C ATOM 1055 O GLY A 64 21.746-101.940 -27.156 1.00 51.14 O ATOM 0 H GLY A 64 23.151 -98.929 -26.221 1.00 72.43 H new ATOM 0 HA2 GLY A 64 24.174-101.306 -25.255 1.00 33.44 H new ATOM 0 HA3 GLY A 64 22.731-100.498 -24.673 1.00 33.44 H new