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= -0.114 K(o=-0.11,f=-2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 45:sc= 1.11 USER MOD Single : A 50 ASN : amide:sc= -0.312 K(o=-0.31,f=-3.9) USER MOD Single : A 51 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0736) USER MOD Single : A 60 MET CE :methyl 156:sc= -0.0784 (180deg=-0.454) USER MOD Single : A 61 LYS NZ :NH3+ -121:sc= -0.172 (180deg=-1.17) USER MOD Single : A 62 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.31) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 6.814 -7.403 -3.277 1.00 21.40 N ATOM 92 CA GLU A 6 7.539 -8.368 -4.096 1.00 2.41 C ATOM 93 C GLU A 6 8.739 -8.930 -3.340 1.00 5.02 C ATOM 94 O GLU A 6 9.008 -10.131 -3.383 1.00 50.44 O ATOM 95 CB GLU A 6 8.004 -7.715 -5.400 1.00 31.52 C ATOM 96 CG GLU A 6 6.883 -7.052 -6.182 1.00 12.44 C ATOM 97 CD GLU A 6 5.752 -8.008 -6.507 1.00 24.41 C ATOM 98 OE1 GLU A 6 5.039 -8.424 -5.569 1.00 41.44 O ATOM 99 OE2 GLU A 6 5.581 -8.342 -7.698 1.00 20.32 O ATOM 0 HA GLU A 6 6.862 -9.189 -4.330 1.00 2.41 H new ATOM 0 HB2 GLU A 6 8.766 -6.970 -5.172 1.00 31.52 H new ATOM 0 HB3 GLU A 6 8.475 -8.472 -6.027 1.00 31.52 H new ATOM 0 HG2 GLU A 6 6.491 -6.214 -5.607 1.00 12.44 H new ATOM 0 HG3 GLU A 6 7.285 -6.642 -7.109 1.00 12.44 H new ATOM 106 N VAL A 7 9.459 -8.053 -2.647 1.00 11.21 N ATOM 107 CA VAL A 7 10.630 -8.460 -1.880 1.00 63.54 C ATOM 108 C VAL A 7 10.310 -9.645 -0.976 1.00 21.21 C ATOM 109 O VAL A 7 11.071 -10.610 -0.906 1.00 63.42 O ATOM 110 CB VAL A 7 11.169 -7.302 -1.020 1.00 33.24 C ATOM 111 CG1 VAL A 7 12.401 -7.741 -0.244 1.00 63.21 C ATOM 112 CG2 VAL A 7 11.478 -6.092 -1.888 1.00 62.55 C ATOM 0 H VAL A 7 9.251 -7.055 -2.601 1.00 11.21 H new ATOM 0 HA VAL A 7 11.394 -8.752 -2.600 1.00 63.54 H new ATOM 0 HB VAL A 7 10.400 -7.018 -0.302 1.00 33.24 H new ATOM 0 HG11 VAL A 7 12.767 -6.909 0.358 1.00 63.21 H new ATOM 0 HG12 VAL A 7 12.142 -8.575 0.409 1.00 63.21 H new ATOM 0 HG13 VAL A 7 13.178 -8.054 -0.942 1.00 63.21 H new ATOM 0 HG21 VAL A 7 11.858 -5.284 -1.263 1.00 62.55 H new ATOM 0 HG22 VAL A 7 12.229 -6.360 -2.631 1.00 62.55 H new ATOM 0 HG23 VAL A 7 10.569 -5.764 -2.392 1.00 62.55 H new ATOM 122 N PHE A 8 9.178 -9.566 -0.284 1.00 42.43 N ATOM 123 CA PHE A 8 8.757 -10.631 0.617 1.00 34.43 C ATOM 124 C PHE A 8 8.550 -11.938 -0.144 1.00 12.41 C ATOM 125 O PHE A 8 8.765 -13.023 0.395 1.00 54.03 O ATOM 126 CB PHE A 8 7.465 -10.238 1.338 1.00 43.13 C ATOM 127 CG PHE A 8 7.664 -9.190 2.395 1.00 23.02 C ATOM 128 CD1 PHE A 8 7.880 -7.867 2.046 1.00 11.30 C ATOM 129 CD2 PHE A 8 7.636 -9.529 3.739 1.00 42.45 C ATOM 130 CE1 PHE A 8 8.063 -6.900 3.017 1.00 50.23 C ATOM 131 CE2 PHE A 8 7.818 -8.566 4.713 1.00 22.15 C ATOM 132 CZ PHE A 8 8.033 -7.250 4.352 1.00 21.42 C ATOM 0 H PHE A 8 8.536 -8.775 -0.331 1.00 42.43 H new ATOM 0 HA PHE A 8 9.546 -10.781 1.354 1.00 34.43 H new ATOM 0 HB2 PHE A 8 6.746 -9.872 0.605 1.00 43.13 H new ATOM 0 HB3 PHE A 8 7.029 -11.126 1.796 1.00 43.13 H new ATOM 0 HD1 PHE A 8 7.906 -7.588 1.003 1.00 11.30 H new ATOM 0 HD2 PHE A 8 7.470 -10.556 4.028 1.00 42.45 H new ATOM 0 HE1 PHE A 8 8.229 -5.872 2.731 1.00 50.23 H new ATOM 0 HE2 PHE A 8 7.792 -8.842 5.757 1.00 22.15 H new ATOM 0 HZ PHE A 8 8.177 -6.497 5.112 1.00 21.42 H new ATOM 142 N ALA A 9 8.131 -11.824 -1.400 1.00 13.51 N ATOM 143 CA ALA A 9 7.896 -12.994 -2.236 1.00 70.02 C ATOM 144 C ALA A 9 9.210 -13.579 -2.743 1.00 31.23 C ATOM 145 O ALA A 9 9.289 -14.765 -3.060 1.00 61.55 O ATOM 146 CB ALA A 9 6.991 -12.635 -3.405 1.00 53.41 C ATOM 0 H ALA A 9 7.947 -10.933 -1.861 1.00 13.51 H new ATOM 0 HA ALA A 9 7.402 -13.751 -1.627 1.00 70.02 H new ATOM 0 HB1 ALA A 9 6.824 -13.519 -4.021 1.00 53.41 H new ATOM 0 HB2 ALA A 9 6.036 -12.271 -3.027 1.00 53.41 H new ATOM 0 HB3 ALA A 9 7.464 -11.858 -4.006 1.00 53.41 H new ATOM 152 N GLN A 10 10.237 -12.739 -2.816 1.00 23.23 N ATOM 153 CA GLN A 10 11.547 -13.174 -3.285 1.00 63.54 C ATOM 154 C GLN A 10 12.014 -14.412 -2.526 1.00 5.31 C ATOM 155 O GLN A 10 12.508 -15.369 -3.122 1.00 34.41 O ATOM 156 CB GLN A 10 12.570 -12.048 -3.127 1.00 14.34 C ATOM 157 CG GLN A 10 13.765 -12.175 -4.058 1.00 14.24 C ATOM 158 CD GLN A 10 14.460 -10.849 -4.299 1.00 72.41 C ATOM 159 OE1 GLN A 10 13.938 -9.789 -3.952 1.00 23.42 O ATOM 160 NE2 GLN A 10 15.644 -10.902 -4.897 1.00 62.22 N ATOM 0 H GLN A 10 10.187 -11.754 -2.557 1.00 23.23 H new ATOM 0 HA GLN A 10 11.460 -13.429 -4.341 1.00 63.54 H new ATOM 0 HB2 GLN A 10 12.078 -11.093 -3.310 1.00 14.34 H new ATOM 0 HB3 GLN A 10 12.924 -12.032 -2.096 1.00 14.34 H new ATOM 0 HG2 GLN A 10 14.477 -12.883 -3.634 1.00 14.24 H new ATOM 0 HG3 GLN A 10 13.436 -12.587 -5.012 1.00 14.24 H new ATOM 0 HE21 GLN A 10 16.039 -11.803 -5.167 1.00 62.22 H new ATOM 0 HE22 GLN A 10 16.159 -10.042 -5.086 1.00 62.22 H new ATOM 169 N VAL A 11 11.856 -14.385 -1.206 1.00 43.23 N ATOM 170 CA VAL A 11 12.261 -15.505 -0.365 1.00 2.42 C ATOM 171 C VAL A 11 11.630 -16.807 -0.843 1.00 22.53 C ATOM 172 O VAL A 11 12.201 -17.885 -0.674 1.00 33.40 O ATOM 173 CB VAL A 11 11.874 -15.269 1.107 1.00 21.13 C ATOM 174 CG1 VAL A 11 10.362 -15.280 1.270 1.00 12.41 C ATOM 175 CG2 VAL A 11 12.522 -16.315 2.002 1.00 42.10 C ATOM 0 H VAL A 11 11.451 -13.600 -0.696 1.00 43.23 H new ATOM 0 HA VAL A 11 13.346 -15.582 -0.440 1.00 2.42 H new ATOM 0 HB VAL A 11 12.241 -14.288 1.408 1.00 21.13 H new ATOM 0 HG11 VAL A 11 10.108 -15.112 2.316 1.00 12.41 H new ATOM 0 HG12 VAL A 11 9.924 -14.491 0.659 1.00 12.41 H new ATOM 0 HG13 VAL A 11 9.969 -16.246 0.952 1.00 12.41 H new ATOM 0 HG21 VAL A 11 12.238 -16.133 3.039 1.00 42.10 H new ATOM 0 HG22 VAL A 11 12.187 -17.308 1.703 1.00 42.10 H new ATOM 0 HG23 VAL A 11 13.606 -16.254 1.907 1.00 42.10 H new ATOM 185 N LYS A 12 10.449 -16.702 -1.441 1.00 54.50 N ATOM 186 CA LYS A 12 9.739 -17.871 -1.946 1.00 54.42 C ATOM 187 C LYS A 12 10.539 -18.559 -3.047 1.00 74.14 C ATOM 188 O LYS A 12 10.423 -19.768 -3.246 1.00 63.15 O ATOM 189 CB LYS A 12 8.362 -17.466 -2.478 1.00 72.32 C ATOM 190 CG LYS A 12 7.313 -18.556 -2.340 1.00 54.24 C ATOM 191 CD LYS A 12 5.908 -18.002 -2.513 1.00 60.43 C ATOM 192 CE LYS A 12 4.853 -19.041 -2.164 1.00 51.14 C ATOM 193 NZ LYS A 12 4.697 -20.057 -3.242 1.00 53.41 N ATOM 0 H LYS A 12 9.962 -15.818 -1.588 1.00 54.50 H new ATOM 0 HA LYS A 12 9.611 -18.572 -1.122 1.00 54.42 H new ATOM 0 HB2 LYS A 12 8.023 -16.577 -1.946 1.00 72.32 H new ATOM 0 HB3 LYS A 12 8.454 -17.192 -3.529 1.00 72.32 H new ATOM 0 HG2 LYS A 12 7.493 -19.332 -3.084 1.00 54.24 H new ATOM 0 HG3 LYS A 12 7.402 -19.026 -1.361 1.00 54.24 H new ATOM 0 HD2 LYS A 12 5.781 -17.125 -1.878 1.00 60.43 H new ATOM 0 HD3 LYS A 12 5.770 -17.673 -3.543 1.00 60.43 H new ATOM 0 HE2 LYS A 12 5.127 -19.538 -1.233 1.00 51.14 H new ATOM 0 HE3 LYS A 12 3.898 -18.545 -1.991 1.00 51.14 H new ATOM 0 HZ1 LYS A 12 3.969 -20.747 -2.966 1.00 53.41 H new ATOM 0 HZ2 LYS A 12 4.411 -19.586 -4.124 1.00 53.41 H new ATOM 0 HZ3 LYS A 12 5.602 -20.548 -3.389 1.00 53.41 H new ATOM 207 N GLN A 13 11.350 -17.782 -3.758 1.00 14.22 N ATOM 208 CA GLN A 13 12.169 -18.318 -4.838 1.00 31.51 C ATOM 209 C GLN A 13 13.029 -19.477 -4.345 1.00 32.43 C ATOM 210 O GLN A 13 13.374 -20.376 -5.111 1.00 25.31 O ATOM 211 CB GLN A 13 13.059 -17.221 -5.425 1.00 33.41 C ATOM 212 CG GLN A 13 13.764 -17.631 -6.708 1.00 32.33 C ATOM 213 CD GLN A 13 12.925 -17.371 -7.943 1.00 41.14 C ATOM 214 OE1 GLN A 13 12.044 -18.159 -8.287 1.00 61.43 O ATOM 215 NE2 GLN A 13 13.195 -16.260 -8.619 1.00 71.11 N ATOM 0 H GLN A 13 11.457 -16.779 -3.605 1.00 14.22 H new ATOM 0 HA GLN A 13 11.502 -18.689 -5.616 1.00 31.51 H new ATOM 0 HB2 GLN A 13 12.451 -16.338 -5.621 1.00 33.41 H new ATOM 0 HB3 GLN A 13 13.806 -16.936 -4.685 1.00 33.41 H new ATOM 0 HG2 GLN A 13 14.705 -17.087 -6.791 1.00 32.33 H new ATOM 0 HG3 GLN A 13 14.013 -18.691 -6.659 1.00 32.33 H new ATOM 0 HE21 GLN A 13 13.934 -15.635 -8.298 1.00 71.11 H new ATOM 0 HE22 GLN A 13 12.663 -16.032 -9.459 1.00 71.11 H new ATOM 224 N MET A 14 13.371 -19.449 -3.061 1.00 31.42 N ATOM 225 CA MET A 14 14.190 -20.499 -2.465 1.00 41.25 C ATOM 226 C MET A 14 13.392 -21.789 -2.311 1.00 30.45 C ATOM 227 O MET A 14 12.829 -22.059 -1.249 1.00 53.43 O ATOM 228 CB MET A 14 14.723 -20.049 -1.104 1.00 43.50 C ATOM 229 CG MET A 14 16.015 -20.740 -0.698 1.00 50.35 C ATOM 230 SD MET A 14 16.779 -19.989 0.752 1.00 51.42 S ATOM 231 CE MET A 14 16.445 -21.235 1.994 1.00 1.01 C ATOM 0 H MET A 14 13.094 -18.711 -2.413 1.00 31.42 H new ATOM 0 HA MET A 14 15.032 -20.691 -3.131 1.00 41.25 H new ATOM 0 HB2 MET A 14 14.888 -18.972 -1.126 1.00 43.50 H new ATOM 0 HB3 MET A 14 13.964 -20.240 -0.345 1.00 43.50 H new ATOM 0 HG2 MET A 14 15.811 -21.791 -0.493 1.00 50.35 H new ATOM 0 HG3 MET A 14 16.717 -20.708 -1.531 1.00 50.35 H new ATOM 0 HE1 MET A 14 16.857 -20.915 2.951 1.00 1.01 H new ATOM 0 HE2 MET A 14 15.368 -21.373 2.091 1.00 1.01 H new ATOM 0 HE3 MET A 14 16.906 -22.177 1.697 1.00 1.01 H new ATOM 696 N SER A 42 39.615 -66.502 -14.067 1.00 24.45 N ATOM 697 CA SER A 42 38.940 -67.782 -13.886 1.00 23.34 C ATOM 698 C SER A 42 38.493 -68.355 -15.227 1.00 61.10 C ATOM 699 O SER A 42 37.412 -68.036 -15.722 1.00 50.21 O ATOM 700 CB SER A 42 37.733 -67.620 -12.960 1.00 3.23 C ATOM 701 OG SER A 42 36.751 -66.783 -13.545 1.00 11.34 O ATOM 0 HA SER A 42 39.647 -68.476 -13.432 1.00 23.34 H new ATOM 0 HB2 SER A 42 37.301 -68.598 -12.746 1.00 3.23 H new ATOM 0 HB3 SER A 42 38.055 -67.198 -12.008 1.00 3.23 H new ATOM 0 HG SER A 42 36.619 -67.039 -14.482 1.00 11.34 H new ATOM 707 N PHE A 43 39.333 -69.203 -15.811 1.00 22.44 N ATOM 708 CA PHE A 43 39.026 -69.821 -17.095 1.00 63.05 C ATOM 709 C PHE A 43 38.038 -70.971 -16.924 1.00 54.41 C ATOM 710 O PHE A 43 37.246 -71.261 -17.821 1.00 53.12 O ATOM 711 CB PHE A 43 40.307 -70.330 -17.760 1.00 4.04 C ATOM 712 CG PHE A 43 41.387 -69.290 -17.854 1.00 24.51 C ATOM 713 CD1 PHE A 43 41.171 -68.108 -18.543 1.00 62.33 C ATOM 714 CD2 PHE A 43 42.619 -69.496 -17.254 1.00 2.14 C ATOM 715 CE1 PHE A 43 42.163 -67.149 -18.632 1.00 32.42 C ATOM 716 CE2 PHE A 43 43.614 -68.541 -17.338 1.00 43.42 C ATOM 717 CZ PHE A 43 43.386 -67.366 -18.029 1.00 64.52 C ATOM 0 H PHE A 43 40.232 -69.478 -15.415 1.00 22.44 H new ATOM 0 HA PHE A 43 38.569 -69.064 -17.733 1.00 63.05 H new ATOM 0 HB2 PHE A 43 40.684 -71.184 -17.198 1.00 4.04 H new ATOM 0 HB3 PHE A 43 40.070 -70.687 -18.762 1.00 4.04 H new ATOM 0 HD1 PHE A 43 40.216 -67.933 -19.016 1.00 62.33 H new ATOM 0 HD2 PHE A 43 42.804 -70.413 -16.715 1.00 2.14 H new ATOM 0 HE1 PHE A 43 41.982 -66.232 -19.172 1.00 32.42 H new ATOM 0 HE2 PHE A 43 44.569 -68.713 -16.864 1.00 43.42 H new ATOM 0 HZ PHE A 43 44.163 -66.619 -18.097 1.00 64.52 H new ATOM 727 N ILE A 44 38.091 -71.621 -15.767 1.00 13.14 N ATOM 728 CA ILE A 44 37.200 -72.738 -15.477 1.00 42.11 C ATOM 729 C ILE A 44 35.744 -72.358 -15.724 1.00 20.42 C ATOM 730 O ILE A 44 34.988 -73.119 -16.327 1.00 63.13 O ATOM 731 CB ILE A 44 37.354 -73.218 -14.022 1.00 23.21 C ATOM 732 CG1 ILE A 44 38.811 -73.587 -13.735 1.00 63.02 C ATOM 733 CG2 ILE A 44 36.440 -74.405 -13.756 1.00 53.40 C ATOM 734 CD1 ILE A 44 39.354 -74.662 -14.651 1.00 11.12 C ATOM 0 H ILE A 44 38.741 -71.394 -15.015 1.00 13.14 H new ATOM 0 HA ILE A 44 37.481 -73.548 -16.150 1.00 42.11 H new ATOM 0 HB ILE A 44 37.066 -72.405 -13.355 1.00 23.21 H new ATOM 0 HG12 ILE A 44 39.429 -72.694 -13.830 1.00 63.02 H new ATOM 0 HG13 ILE A 44 38.895 -73.925 -12.702 1.00 63.02 H new ATOM 0 HG21 ILE A 44 36.560 -74.733 -12.723 1.00 53.40 H new ATOM 0 HG22 ILE A 44 35.404 -74.112 -13.925 1.00 53.40 H new ATOM 0 HG23 ILE A 44 36.700 -75.222 -14.429 1.00 53.40 H new ATOM 0 HD11 ILE A 44 40.391 -74.873 -14.390 1.00 11.12 H new ATOM 0 HD12 ILE A 44 38.760 -75.569 -14.539 1.00 11.12 H new ATOM 0 HD13 ILE A 44 39.302 -74.320 -15.685 1.00 11.12 H new ATOM 746 N GLU A 45 35.358 -71.176 -15.254 1.00 25.00 N ATOM 747 CA GLU A 45 33.992 -70.695 -15.425 1.00 25.30 C ATOM 748 C GLU A 45 33.603 -70.677 -16.900 1.00 51.13 C ATOM 749 O GLU A 45 32.428 -70.804 -17.245 1.00 13.24 O ATOM 750 CB GLU A 45 33.843 -69.294 -14.829 1.00 40.12 C ATOM 751 CG GLU A 45 34.163 -69.226 -13.345 1.00 43.05 C ATOM 752 CD GLU A 45 33.355 -70.215 -12.528 1.00 53.42 C ATOM 753 OE1 GLU A 45 33.920 -71.252 -12.124 1.00 64.21 O ATOM 754 OE2 GLU A 45 32.157 -69.951 -12.293 1.00 30.40 O ATOM 0 H GLU A 45 35.972 -70.534 -14.752 1.00 25.00 H new ATOM 0 HA GLU A 45 33.324 -71.378 -14.899 1.00 25.30 H new ATOM 0 HB2 GLU A 45 34.499 -68.609 -15.365 1.00 40.12 H new ATOM 0 HB3 GLU A 45 32.822 -68.947 -14.988 1.00 40.12 H new ATOM 0 HG2 GLU A 45 35.225 -69.420 -13.197 1.00 43.05 H new ATOM 0 HG3 GLU A 45 33.970 -68.217 -12.981 1.00 43.05 H new ATOM 761 N ASP A 46 34.597 -70.518 -17.767 1.00 2.54 N ATOM 762 CA ASP A 46 34.360 -70.483 -19.205 1.00 51.20 C ATOM 763 C ASP A 46 34.382 -71.890 -19.794 1.00 5.03 C ATOM 764 O ASP A 46 33.697 -72.174 -20.777 1.00 23.20 O ATOM 765 CB ASP A 46 35.410 -69.611 -19.896 1.00 14.33 C ATOM 766 CG ASP A 46 35.337 -68.161 -19.458 1.00 22.23 C ATOM 767 OD1 ASP A 46 36.232 -67.379 -19.842 1.00 23.40 O ATOM 768 OD2 ASP A 46 34.385 -67.808 -18.731 1.00 70.32 O ATOM 0 H ASP A 46 35.575 -70.411 -17.498 1.00 2.54 H new ATOM 0 HA ASP A 46 33.373 -70.053 -19.375 1.00 51.20 H new ATOM 0 HB2 ASP A 46 36.404 -70.003 -19.680 1.00 14.33 H new ATOM 0 HB3 ASP A 46 35.273 -69.669 -20.976 1.00 14.33 H new ATOM 773 N LEU A 47 35.175 -72.767 -19.187 1.00 12.21 N ATOM 774 CA LEU A 47 35.288 -74.145 -19.651 1.00 71.13 C ATOM 775 C LEU A 47 33.941 -74.857 -19.576 1.00 23.43 C ATOM 776 O LEU A 47 33.732 -75.883 -20.225 1.00 30.00 O ATOM 777 CB LEU A 47 36.325 -74.901 -18.819 1.00 0.01 C ATOM 778 CG LEU A 47 36.501 -76.383 -19.151 1.00 65.11 C ATOM 779 CD1 LEU A 47 36.961 -76.556 -20.590 1.00 61.44 C ATOM 780 CD2 LEU A 47 37.490 -77.031 -18.192 1.00 54.30 C ATOM 0 H LEU A 47 35.749 -72.548 -18.373 1.00 12.21 H new ATOM 0 HA LEU A 47 35.611 -74.127 -20.692 1.00 71.13 H new ATOM 0 HB2 LEU A 47 37.289 -74.406 -18.939 1.00 0.01 H new ATOM 0 HB3 LEU A 47 36.051 -74.815 -17.768 1.00 0.01 H new ATOM 0 HG LEU A 47 35.537 -76.878 -19.037 1.00 65.11 H new ATOM 0 HD11 LEU A 47 37.081 -77.617 -20.809 1.00 61.44 H new ATOM 0 HD12 LEU A 47 36.218 -76.129 -21.263 1.00 61.44 H new ATOM 0 HD13 LEU A 47 37.914 -76.046 -20.731 1.00 61.44 H new ATOM 0 HD21 LEU A 47 37.603 -78.086 -18.443 1.00 54.30 H new ATOM 0 HD22 LEU A 47 38.456 -76.533 -18.274 1.00 54.30 H new ATOM 0 HD23 LEU A 47 37.120 -76.939 -17.171 1.00 54.30 H new ATOM 792 N LEU A 48 33.030 -74.306 -18.781 1.00 64.42 N ATOM 793 CA LEU A 48 31.702 -74.888 -18.622 1.00 52.42 C ATOM 794 C LEU A 48 30.926 -74.840 -19.935 1.00 21.23 C ATOM 795 O LEU A 48 29.921 -75.532 -20.099 1.00 52.22 O ATOM 796 CB LEU A 48 30.927 -74.147 -17.531 1.00 54.44 C ATOM 797 CG LEU A 48 29.478 -74.588 -17.320 1.00 30.03 C ATOM 798 CD1 LEU A 48 29.419 -76.055 -16.924 1.00 64.45 C ATOM 799 CD2 LEU A 48 28.805 -73.722 -16.264 1.00 64.33 C ATOM 0 H LEU A 48 33.187 -73.458 -18.237 1.00 64.42 H new ATOM 0 HA LEU A 48 31.821 -75.931 -18.330 1.00 52.42 H new ATOM 0 HB2 LEU A 48 31.463 -74.265 -16.589 1.00 54.44 H new ATOM 0 HB3 LEU A 48 30.931 -73.083 -17.769 1.00 54.44 H new ATOM 0 HG LEU A 48 28.940 -74.464 -18.260 1.00 30.03 H new ATOM 0 HD11 LEU A 48 28.380 -76.351 -16.778 1.00 64.45 H new ATOM 0 HD12 LEU A 48 29.862 -76.663 -17.713 1.00 64.45 H new ATOM 0 HD13 LEU A 48 29.972 -76.204 -15.997 1.00 64.45 H new ATOM 0 HD21 LEU A 48 27.775 -74.050 -16.127 1.00 64.33 H new ATOM 0 HD22 LEU A 48 29.344 -73.814 -15.321 1.00 64.33 H new ATOM 0 HD23 LEU A 48 28.814 -72.681 -16.587 1.00 64.33 H new ATOM 811 N PHE A 49 31.401 -74.021 -20.867 1.00 72.23 N ATOM 812 CA PHE A 49 30.753 -73.884 -22.166 1.00 73.45 C ATOM 813 C PHE A 49 30.602 -75.243 -22.845 1.00 45.21 C ATOM 814 O PHE A 49 29.705 -75.444 -23.662 1.00 62.41 O ATOM 815 CB PHE A 49 31.555 -72.940 -23.063 1.00 40.54 C ATOM 816 CG PHE A 49 32.709 -73.606 -23.756 1.00 21.21 C ATOM 817 CD1 PHE A 49 33.735 -74.182 -23.024 1.00 11.34 C ATOM 818 CD2 PHE A 49 32.768 -73.657 -25.139 1.00 45.23 C ATOM 819 CE1 PHE A 49 34.798 -74.796 -23.658 1.00 23.33 C ATOM 820 CE2 PHE A 49 33.829 -74.270 -25.779 1.00 30.41 C ATOM 821 CZ PHE A 49 34.846 -74.840 -25.037 1.00 53.33 C ATOM 0 H PHE A 49 32.232 -73.442 -20.747 1.00 72.23 H new ATOM 0 HA PHE A 49 29.760 -73.465 -22.006 1.00 73.45 H new ATOM 0 HB2 PHE A 49 30.890 -72.512 -23.813 1.00 40.54 H new ATOM 0 HB3 PHE A 49 31.932 -72.113 -22.461 1.00 40.54 H new ATOM 0 HD1 PHE A 49 33.703 -74.151 -21.945 1.00 11.34 H new ATOM 0 HD2 PHE A 49 31.976 -73.213 -25.724 1.00 45.23 H new ATOM 0 HE1 PHE A 49 35.591 -75.241 -23.075 1.00 23.33 H new ATOM 0 HE2 PHE A 49 33.863 -74.303 -26.858 1.00 30.41 H new ATOM 0 HZ PHE A 49 35.676 -75.319 -25.535 1.00 53.33 H new ATOM 831 N ASN A 50 31.489 -76.171 -22.500 1.00 71.21 N ATOM 832 CA ASN A 50 31.456 -77.511 -23.076 1.00 44.52 C ATOM 833 C ASN A 50 30.112 -78.183 -22.815 1.00 52.53 C ATOM 834 O ASN A 50 29.674 -79.040 -23.583 1.00 23.23 O ATOM 835 CB ASN A 50 32.587 -78.365 -22.498 1.00 53.51 C ATOM 836 CG ASN A 50 32.326 -78.773 -21.061 1.00 74.23 C ATOM 837 OD1 ASN A 50 31.837 -77.979 -20.257 1.00 72.24 O ATOM 838 ND2 ASN A 50 32.652 -80.018 -20.732 1.00 12.43 N ATOM 0 H ASN A 50 32.239 -76.020 -21.825 1.00 71.21 H new ATOM 0 HA ASN A 50 31.593 -77.420 -24.154 1.00 44.52 H new ATOM 0 HB2 ASN A 50 32.713 -79.258 -23.109 1.00 53.51 H new ATOM 0 HB3 ASN A 50 33.523 -77.808 -22.551 1.00 53.51 H new ATOM 0 HD21 ASN A 50 32.499 -80.350 -19.780 1.00 12.43 H new ATOM 0 HD22 ASN A 50 33.055 -80.642 -21.432 1.00 12.43 H new ATOM 845 N LYS A 51 29.460 -77.786 -21.727 1.00 71.54 N ATOM 846 CA LYS A 51 28.164 -78.348 -21.365 1.00 0.35 C ATOM 847 C LYS A 51 27.028 -77.467 -21.874 1.00 13.44 C ATOM 848 O LYS A 51 26.002 -77.314 -21.210 1.00 41.01 O ATOM 849 CB LYS A 51 28.060 -78.505 -19.846 1.00 5.12 C ATOM 850 CG LYS A 51 27.082 -79.582 -19.411 1.00 61.31 C ATOM 851 CD LYS A 51 27.750 -80.945 -19.336 1.00 43.03 C ATOM 852 CE LYS A 51 28.473 -81.140 -18.012 1.00 52.41 C ATOM 853 NZ LYS A 51 27.522 -81.390 -16.893 1.00 64.23 N ATOM 0 H LYS A 51 29.808 -77.077 -21.081 1.00 71.54 H new ATOM 0 HA LYS A 51 28.078 -79.329 -21.833 1.00 0.35 H new ATOM 0 HB2 LYS A 51 29.046 -78.738 -19.445 1.00 5.12 H new ATOM 0 HB3 LYS A 51 27.756 -77.553 -19.411 1.00 5.12 H new ATOM 0 HG2 LYS A 51 26.667 -79.325 -18.436 1.00 61.31 H new ATOM 0 HG3 LYS A 51 26.248 -79.622 -20.112 1.00 61.31 H new ATOM 0 HD2 LYS A 51 27.000 -81.726 -19.461 1.00 43.03 H new ATOM 0 HD3 LYS A 51 28.459 -81.050 -20.158 1.00 43.03 H new ATOM 0 HE2 LYS A 51 29.164 -81.979 -18.096 1.00 52.41 H new ATOM 0 HE3 LYS A 51 29.070 -80.256 -17.790 1.00 52.41 H new ATOM 0 HZ1 LYS A 51 28.048 -81.717 -16.057 1.00 64.23 H new ATOM 0 HZ2 LYS A 51 27.018 -80.510 -16.663 1.00 64.23 H new ATOM 0 HZ3 LYS A 51 26.836 -82.118 -17.177 1.00 64.23 H new ATOM 897 N LEU A 54 22.791 -78.669 -24.074 1.00 1.51 N ATOM 898 CA LEU A 54 21.383 -78.609 -23.695 1.00 45.45 C ATOM 899 C LEU A 54 20.639 -77.573 -24.531 1.00 55.23 C ATOM 900 O LEU A 54 19.441 -77.707 -24.781 1.00 11.24 O ATOM 901 CB LEU A 54 21.248 -78.274 -22.209 1.00 5.10 C ATOM 902 CG LEU A 54 21.230 -79.466 -21.252 1.00 1.05 C ATOM 903 CD1 LEU A 54 19.940 -80.256 -21.408 1.00 22.32 C ATOM 904 CD2 LEU A 54 22.438 -80.360 -21.490 1.00 71.42 C ATOM 0 HA LEU A 54 20.940 -79.587 -23.882 1.00 45.45 H new ATOM 0 HB2 LEU A 54 22.074 -77.620 -21.928 1.00 5.10 H new ATOM 0 HB3 LEU A 54 20.329 -77.706 -22.067 1.00 5.10 H new ATOM 0 HG LEU A 54 21.279 -79.088 -20.231 1.00 1.05 H new ATOM 0 HD11 LEU A 54 19.945 -81.101 -20.719 1.00 22.32 H new ATOM 0 HD12 LEU A 54 19.090 -79.611 -21.186 1.00 22.32 H new ATOM 0 HD13 LEU A 54 19.860 -80.623 -22.431 1.00 22.32 H new ATOM 0 HD21 LEU A 54 22.408 -81.203 -20.800 1.00 71.42 H new ATOM 0 HD22 LEU A 54 22.421 -80.730 -22.515 1.00 71.42 H new ATOM 0 HD23 LEU A 54 23.352 -79.789 -21.326 1.00 71.42 H new ATOM 916 N ALA A 55 21.356 -76.541 -24.963 1.00 65.11 N ATOM 917 CA ALA A 55 20.765 -75.485 -25.775 1.00 14.23 C ATOM 918 C ALA A 55 20.253 -76.034 -27.102 1.00 41.22 C ATOM 919 O ALA A 55 19.340 -75.472 -27.707 1.00 13.44 O ATOM 920 CB ALA A 55 21.777 -74.374 -26.015 1.00 74.43 C ATOM 0 H ALA A 55 22.348 -76.414 -24.764 1.00 65.11 H new ATOM 0 HA ALA A 55 19.915 -75.075 -25.230 1.00 14.23 H new ATOM 0 HB1 ALA A 55 21.322 -73.592 -26.623 1.00 74.43 H new ATOM 0 HB2 ALA A 55 22.090 -73.954 -25.059 1.00 74.43 H new ATOM 0 HB3 ALA A 55 22.645 -74.779 -26.535 1.00 74.43 H new ATOM 926 N ASP A 56 20.848 -77.134 -27.550 1.00 53.25 N ATOM 927 CA ASP A 56 20.452 -77.759 -28.807 1.00 34.10 C ATOM 928 C ASP A 56 19.401 -78.839 -28.569 1.00 55.10 C ATOM 929 O ASP A 56 18.529 -79.066 -29.408 1.00 22.23 O ATOM 930 CB ASP A 56 21.670 -78.362 -29.508 1.00 2.22 C ATOM 931 CG ASP A 56 22.851 -77.411 -29.536 1.00 31.21 C ATOM 932 OD1 ASP A 56 23.893 -77.741 -28.931 1.00 51.32 O ATOM 933 OD2 ASP A 56 22.733 -76.338 -30.163 1.00 62.12 O ATOM 0 H ASP A 56 21.606 -77.611 -27.062 1.00 53.25 H new ATOM 0 HA ASP A 56 20.019 -76.989 -29.446 1.00 34.10 H new ATOM 0 HB2 ASP A 56 21.960 -79.282 -29.000 1.00 2.22 H new ATOM 0 HB3 ASP A 56 21.401 -78.633 -30.529 1.00 2.22 H new ATOM 938 N ALA A 57 19.490 -79.502 -27.421 1.00 1.23 N ATOM 939 CA ALA A 57 18.547 -80.557 -27.072 1.00 54.21 C ATOM 940 C ALA A 57 17.123 -80.017 -26.996 1.00 54.41 C ATOM 941 O ALA A 57 16.156 -80.776 -27.058 1.00 3.43 O ATOM 942 CB ALA A 57 18.940 -81.201 -25.751 1.00 70.21 C ATOM 0 H ALA A 57 20.206 -79.327 -26.716 1.00 1.23 H new ATOM 0 HA ALA A 57 18.580 -81.313 -27.856 1.00 54.21 H new ATOM 0 HB1 ALA A 57 18.227 -81.987 -25.503 1.00 70.21 H new ATOM 0 HB2 ALA A 57 19.938 -81.631 -25.838 1.00 70.21 H new ATOM 0 HB3 ALA A 57 18.937 -80.447 -24.964 1.00 70.21 H new ATOM 948 N GLY A 58 17.000 -78.699 -26.861 1.00 24.51 N ATOM 949 CA GLY A 58 15.690 -78.081 -26.778 1.00 3.33 C ATOM 950 C GLY A 58 14.910 -78.199 -28.072 1.00 30.12 C ATOM 951 O GLY A 58 13.699 -77.979 -28.097 1.00 51.03 O ATOM 0 H GLY A 58 17.784 -78.049 -26.808 1.00 24.51 H new ATOM 0 HA2 GLY A 58 15.123 -78.546 -25.972 1.00 3.33 H new ATOM 0 HA3 GLY A 58 15.804 -77.028 -26.521 1.00 3.33 H new ATOM 955 N PHE A 59 15.605 -78.546 -29.150 1.00 73.22 N ATOM 956 CA PHE A 59 14.970 -78.691 -30.455 1.00 14.21 C ATOM 957 C PHE A 59 13.753 -79.607 -30.369 1.00 33.21 C ATOM 958 O PHE A 59 12.793 -79.454 -31.124 1.00 31.42 O ATOM 959 CB PHE A 59 15.968 -79.245 -31.473 1.00 43.43 C ATOM 960 CG PHE A 59 16.156 -80.732 -31.381 1.00 55.04 C ATOM 961 CD1 PHE A 59 15.837 -81.551 -32.452 1.00 73.24 C ATOM 962 CD2 PHE A 59 16.650 -81.311 -30.224 1.00 30.02 C ATOM 963 CE1 PHE A 59 16.008 -82.920 -32.371 1.00 61.43 C ATOM 964 CE2 PHE A 59 16.824 -82.679 -30.137 1.00 70.40 C ATOM 965 CZ PHE A 59 16.502 -83.485 -31.212 1.00 35.14 C ATOM 0 H PHE A 59 16.608 -78.732 -29.146 1.00 73.22 H new ATOM 0 HA PHE A 59 14.639 -77.705 -30.781 1.00 14.21 H new ATOM 0 HB2 PHE A 59 15.629 -78.991 -32.477 1.00 43.43 H new ATOM 0 HB3 PHE A 59 16.931 -78.756 -31.329 1.00 43.43 H new ATOM 0 HD1 PHE A 59 15.450 -81.114 -33.361 1.00 73.24 H new ATOM 0 HD2 PHE A 59 16.902 -80.686 -29.380 1.00 30.02 H new ATOM 0 HE1 PHE A 59 15.756 -83.547 -33.213 1.00 61.43 H new ATOM 0 HE2 PHE A 59 17.211 -83.118 -29.229 1.00 70.40 H new ATOM 0 HZ PHE A 59 16.636 -84.555 -31.146 1.00 35.14 H new ATOM 975 N MET A 60 13.801 -80.560 -29.444 1.00 22.13 N ATOM 976 CA MET A 60 12.703 -81.501 -29.258 1.00 72.32 C ATOM 977 C MET A 60 11.385 -80.763 -29.044 1.00 70.54 C ATOM 978 O MET A 60 10.314 -81.278 -29.366 1.00 71.41 O ATOM 979 CB MET A 60 12.986 -82.420 -28.068 1.00 15.32 C ATOM 980 CG MET A 60 13.222 -81.672 -26.766 1.00 14.33 C ATOM 981 SD MET A 60 11.711 -81.457 -25.804 1.00 63.22 S ATOM 982 CE MET A 60 11.410 -83.139 -25.267 1.00 62.22 C ATOM 0 H MET A 60 14.589 -80.701 -28.812 1.00 22.13 H new ATOM 0 HA MET A 60 12.618 -82.105 -30.161 1.00 72.32 H new ATOM 0 HB2 MET A 60 12.146 -83.102 -27.938 1.00 15.32 H new ATOM 0 HB3 MET A 60 13.861 -83.030 -28.291 1.00 15.32 H new ATOM 0 HG2 MET A 60 13.955 -82.214 -26.168 1.00 14.33 H new ATOM 0 HG3 MET A 60 13.650 -80.694 -26.986 1.00 14.33 H new ATOM 0 HE1 MET A 60 10.807 -83.129 -24.359 1.00 62.22 H new ATOM 0 HE2 MET A 60 10.879 -83.681 -26.049 1.00 62.22 H new ATOM 0 HE3 MET A 60 12.361 -83.632 -25.065 1.00 62.22 H new ATOM 992 N LYS A 61 11.470 -79.555 -28.499 1.00 44.23 N ATOM 993 CA LYS A 61 10.285 -78.745 -28.243 1.00 43.10 C ATOM 994 C LYS A 61 9.441 -78.601 -29.505 1.00 45.35 C ATOM 995 O LYS A 61 8.218 -78.493 -29.435 1.00 54.40 O ATOM 996 CB LYS A 61 10.689 -77.362 -27.726 1.00 62.31 C ATOM 997 CG LYS A 61 11.264 -76.455 -28.800 1.00 62.42 C ATOM 998 CD LYS A 61 11.970 -75.253 -28.196 1.00 14.12 C ATOM 999 CE LYS A 61 10.995 -74.348 -27.457 1.00 61.41 C ATOM 1000 NZ LYS A 61 10.846 -74.743 -26.029 1.00 75.11 N ATOM 0 H LYS A 61 12.348 -79.114 -28.226 1.00 44.23 H new ATOM 0 HA LYS A 61 9.688 -79.250 -27.484 1.00 43.10 H new ATOM 0 HB2 LYS A 61 9.817 -76.880 -27.284 1.00 62.31 H new ATOM 0 HB3 LYS A 61 11.425 -77.481 -26.931 1.00 62.31 H new ATOM 0 HG2 LYS A 61 11.965 -77.018 -29.416 1.00 62.42 H new ATOM 0 HG3 LYS A 61 10.464 -76.115 -29.457 1.00 62.42 H new ATOM 0 HD2 LYS A 61 12.745 -75.592 -27.509 1.00 14.12 H new ATOM 0 HD3 LYS A 61 12.467 -74.688 -28.984 1.00 14.12 H new ATOM 0 HE2 LYS A 61 11.342 -73.316 -27.514 1.00 61.41 H new ATOM 0 HE3 LYS A 61 10.022 -74.385 -27.947 1.00 61.41 H new ATOM 0 HZ1 LYS A 61 9.850 -74.970 -25.834 1.00 75.11 H new ATOM 0 HZ2 LYS A 61 11.436 -75.578 -25.836 1.00 75.11 H new ATOM 0 HZ3 LYS A 61 11.148 -73.957 -25.418 1.00 75.11 H new ATOM 1014 N GLN A 62 10.104 -78.601 -30.658 1.00 32.42 N ATOM 1015 CA GLN A 62 9.413 -78.471 -31.935 1.00 61.44 C ATOM 1016 C GLN A 62 8.542 -79.693 -32.210 1.00 41.21 C ATOM 1017 O GLN A 62 7.467 -79.581 -32.800 1.00 64.15 O ATOM 1018 CB GLN A 62 10.423 -78.285 -33.069 1.00 25.43 C ATOM 1019 CG GLN A 62 9.793 -77.845 -34.380 1.00 33.01 C ATOM 1020 CD GLN A 62 8.842 -76.677 -34.207 1.00 2.21 C ATOM 1021 OE1 GLN A 62 9.170 -75.687 -33.552 1.00 51.43 O ATOM 1022 NE2 GLN A 62 7.656 -76.786 -34.795 1.00 25.04 N ATOM 0 H GLN A 62 11.117 -78.689 -30.733 1.00 32.42 H new ATOM 0 HA GLN A 62 8.769 -77.593 -31.883 1.00 61.44 H new ATOM 0 HB2 GLN A 62 11.165 -77.546 -32.766 1.00 25.43 H new ATOM 0 HB3 GLN A 62 10.955 -79.223 -33.228 1.00 25.43 H new ATOM 0 HG2 GLN A 62 10.580 -77.567 -35.082 1.00 33.01 H new ATOM 0 HG3 GLN A 62 9.255 -78.685 -34.820 1.00 33.01 H new ATOM 0 HE21 GLN A 62 7.426 -77.625 -35.328 1.00 25.04 H new ATOM 0 HE22 GLN A 62 6.975 -76.031 -34.713 1.00 25.04 H new ATOM 1031 N TYR A 63 9.013 -80.858 -31.779 1.00 14.32 N ATOM 1032 CA TYR A 63 8.278 -82.101 -31.981 1.00 11.21 C ATOM 1033 C TYR A 63 7.079 -82.184 -31.041 1.00 22.13 C ATOM 1034 O TYR A 63 5.998 -82.623 -31.432 1.00 3.44 O ATOM 1035 CB TYR A 63 9.198 -83.303 -31.760 1.00 54.15 C ATOM 1036 CG TYR A 63 9.947 -83.728 -33.003 1.00 74.22 C ATOM 1037 CD1 TYR A 63 9.908 -85.045 -33.445 1.00 31.23 C ATOM 1038 CD2 TYR A 63 10.694 -82.814 -33.735 1.00 55.33 C ATOM 1039 CE1 TYR A 63 10.591 -85.439 -34.579 1.00 41.41 C ATOM 1040 CE2 TYR A 63 11.379 -83.198 -34.872 1.00 14.23 C ATOM 1041 CZ TYR A 63 11.325 -84.511 -35.289 1.00 75.34 C ATOM 1042 OH TYR A 63 12.007 -84.898 -36.420 1.00 72.21 O ATOM 0 H TYR A 63 9.900 -80.968 -31.288 1.00 14.32 H new ATOM 0 HA TYR A 63 7.913 -82.115 -33.008 1.00 11.21 H new ATOM 0 HB2 TYR A 63 9.917 -83.061 -30.978 1.00 54.15 H new ATOM 0 HB3 TYR A 63 8.604 -84.143 -31.398 1.00 54.15 H new ATOM 0 HD1 TYR A 63 9.333 -85.773 -32.892 1.00 31.23 H new ATOM 0 HD2 TYR A 63 10.740 -81.785 -33.410 1.00 55.33 H new ATOM 0 HE1 TYR A 63 10.551 -86.467 -34.908 1.00 41.41 H new ATOM 0 HE2 TYR A 63 11.953 -82.474 -35.431 1.00 14.23 H new ATOM 0 HH TYR A 63 12.472 -84.125 -36.802 1.00 72.21 H new ATOM 1052 N GLY A 64 7.280 -81.759 -29.797 1.00 40.40 N ATOM 1053 CA GLY A 64 6.208 -81.792 -28.819 1.00 61.33 C ATOM 1054 C GLY A 64 6.271 -80.629 -27.849 1.00 65.41 C ATOM 1055 O GLY A 64 7.354 -80.218 -27.434 1.00 44.24 O ATOM 0 H GLY A 64 8.166 -81.392 -29.449 1.00 40.40 H new ATOM 0 HA2 GLY A 64 5.248 -81.778 -29.336 1.00 61.33 H new ATOM 0 HA3 GLY A 64 6.257 -82.728 -28.263 1.00 61.33 H new