USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 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 Set 1.1: A 32 ASN : amide:sc= -3.64! C(o=-3.6!,f=-7!) USER MOD Set 1.2: A 50 ASN : amide:sc= 0 K(o=-3.6,f=-4.2) USER MOD Set 2.1: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 17 SER OG : rot -150:sc= -2.22 USER MOD Set 3.2: A 27 ASN : amide:sc= -0.352 X(o=-2.6,f=-2.6) USER MOD Single : A 7 GLN : amide:sc= -0.0855 X(o=-0.085,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc=-0.00423 X(o=-0.0042,f=0) USER MOD Single : A 36 MET CE :methyl 150:sc= 0 (180deg=-0.081) USER MOD Single : A 41 LYS NZ :NH3+ 144:sc= -0.469 (180deg=-1.67!) USER MOD Single : A 42 GLN : amide:sc= -0.949 K(o=-0.95,f=-3.6!) USER MOD Single : A 44 THR OG1 : rot -8:sc= 0.631! USER MOD Single : A 46 LYS NZ :NH3+ -156:sc= -0.0689 (180deg=-0.361) USER MOD Single : A 47 TYR OH : rot 180:sc= -2.93! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 5 6.375 -7.633 -2.071 1.00 0.91 N ATOM 2 CA ALA A 5 6.266 -6.253 -1.609 1.00 0.89 C ATOM 3 C ALA A 5 4.991 -5.573 -2.091 1.00 0.67 C ATOM 4 O ALA A 5 4.231 -5.038 -1.285 1.00 0.64 O ATOM 5 CB ALA A 5 7.490 -5.476 -2.054 1.00 1.18 C ATOM 0 HA ALA A 5 6.213 -6.268 -0.520 1.00 0.89 H new ATOM 0 HB1 ALA A 5 7.411 -4.445 -1.710 1.00 1.18 H new ATOM 0 HB2 ALA A 5 8.385 -5.932 -1.630 1.00 1.18 H new ATOM 0 HB3 ALA A 5 7.555 -5.492 -3.142 1.00 1.18 H new ATOM 11 N LEU A 6 4.736 -5.592 -3.389 1.00 0.58 N ATOM 12 CA LEU A 6 3.525 -4.971 -3.902 1.00 0.44 C ATOM 13 C LEU A 6 2.285 -5.779 -3.553 1.00 0.32 C ATOM 14 O LEU A 6 1.230 -5.217 -3.294 1.00 0.36 O ATOM 15 CB LEU A 6 3.608 -4.707 -5.403 1.00 0.48 C ATOM 16 CG LEU A 6 3.434 -3.231 -5.761 1.00 0.58 C ATOM 17 CD1 LEU A 6 4.372 -2.816 -6.884 1.00 1.17 C ATOM 18 CD2 LEU A 6 1.983 -2.922 -6.102 1.00 0.93 C ATOM 0 H LEU A 6 5.336 -6.020 -4.094 1.00 0.58 H new ATOM 0 HA LEU A 6 3.437 -4.003 -3.408 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.572 -5.054 -5.774 1.00 0.48 H new ATOM 0 HB3 LEU A 6 2.841 -5.291 -5.912 1.00 0.48 H new ATOM 0 HG LEU A 6 3.702 -2.641 -4.884 1.00 0.58 H new ATOM 0 HD11 LEU A 6 4.221 -1.761 -7.113 1.00 1.17 H new ATOM 0 HD12 LEU A 6 5.405 -2.976 -6.574 1.00 1.17 H new ATOM 0 HD13 LEU A 6 4.163 -3.413 -7.772 1.00 1.17 H new ATOM 0 HD21 LEU A 6 1.885 -1.866 -6.353 1.00 0.93 H new ATOM 0 HD22 LEU A 6 1.672 -3.528 -6.953 1.00 0.93 H new ATOM 0 HD23 LEU A 6 1.351 -3.151 -5.244 1.00 0.93 H new ATOM 30 N GLN A 7 2.412 -7.097 -3.564 1.00 0.32 N ATOM 31 CA GLN A 7 1.287 -7.972 -3.255 1.00 0.35 C ATOM 32 C GLN A 7 0.950 -7.967 -1.758 1.00 0.28 C ATOM 33 O GLN A 7 -0.209 -8.150 -1.383 1.00 0.29 O ATOM 34 CB GLN A 7 1.584 -9.396 -3.755 1.00 0.53 C ATOM 35 CG GLN A 7 0.827 -10.504 -3.026 1.00 1.27 C ATOM 36 CD GLN A 7 0.255 -11.538 -3.975 1.00 1.82 C ATOM 37 OE1 GLN A 7 0.917 -12.521 -4.313 1.00 2.21 O ATOM 38 NE2 GLN A 7 -0.979 -11.322 -4.412 1.00 2.62 N ATOM 0 H GLN A 7 3.280 -7.585 -3.783 1.00 0.32 H new ATOM 0 HA GLN A 7 0.407 -7.591 -3.773 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.344 -9.450 -4.817 1.00 0.53 H new ATOM 0 HB3 GLN A 7 2.654 -9.583 -3.660 1.00 0.53 H new ATOM 0 HG2 GLN A 7 1.498 -10.995 -2.321 1.00 1.27 H new ATOM 0 HG3 GLN A 7 0.018 -10.064 -2.443 1.00 1.27 H new ATOM 0 HE21 GLN A 7 -1.491 -10.494 -4.106 1.00 2.62 H new ATOM 0 HE22 GLN A 7 -1.416 -11.984 -5.054 1.00 2.62 H new ATOM 47 N ASP A 8 1.955 -7.791 -0.903 1.00 0.32 N ATOM 48 CA ASP A 8 1.717 -7.809 0.538 1.00 0.36 C ATOM 49 C ASP A 8 0.642 -6.801 0.925 1.00 0.28 C ATOM 50 O ASP A 8 -0.164 -7.060 1.817 1.00 0.31 O ATOM 51 CB ASP A 8 3.010 -7.556 1.327 1.00 0.50 C ATOM 52 CG ASP A 8 3.477 -6.113 1.283 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.665 -5.219 1.602 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.643 -5.873 0.910 1.00 1.00 O ATOM 0 H ASP A 8 2.926 -7.637 -1.176 1.00 0.32 H new ATOM 0 HA ASP A 8 1.361 -8.806 0.798 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.854 -7.847 2.366 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.798 -8.196 0.931 1.00 0.50 H new ATOM 59 N LEU A 9 0.630 -5.659 0.246 1.00 0.23 N ATOM 60 CA LEU A 9 -0.357 -4.620 0.517 1.00 0.20 C ATOM 61 C LEU A 9 -1.771 -5.122 0.229 1.00 0.14 C ATOM 62 O LEU A 9 -2.700 -4.856 0.988 1.00 0.18 O ATOM 63 CB LEU A 9 -0.053 -3.373 -0.321 1.00 0.27 C ATOM 64 CG LEU A 9 -0.397 -3.482 -1.807 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.809 -2.997 -2.079 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.605 -2.701 -2.643 1.00 0.34 C ATOM 0 H LEU A 9 1.292 -5.429 -0.495 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.299 -4.359 1.574 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.601 -2.530 0.101 1.00 0.27 H new ATOM 0 HB3 LEU A 9 1.008 -3.143 -0.227 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.343 -4.533 -2.089 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.026 -3.086 -3.144 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.517 -3.602 -1.513 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -1.900 -1.954 -1.776 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.346 -2.789 -3.698 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.583 -1.651 -2.350 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.605 -3.102 -2.481 1.00 0.34 H new ATOM 78 N LEU A 10 -1.930 -5.861 -0.864 1.00 0.14 N ATOM 79 CA LEU A 10 -3.233 -6.396 -1.230 1.00 0.20 C ATOM 80 C LEU A 10 -3.715 -7.387 -0.178 1.00 0.22 C ATOM 81 O LEU A 10 -4.883 -7.388 0.210 1.00 0.26 O ATOM 82 CB LEU A 10 -3.163 -7.081 -2.598 1.00 0.28 C ATOM 83 CG LEU A 10 -2.760 -6.175 -3.763 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.085 -6.982 -4.860 1.00 1.12 C ATOM 85 CD2 LEU A 10 -3.975 -5.444 -4.313 1.00 1.06 C ATOM 0 H LEU A 10 -1.176 -6.101 -1.508 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.941 -5.569 -1.285 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.452 -7.905 -2.537 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -4.138 -7.516 -2.818 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.049 -5.436 -3.393 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -1.806 -6.320 -5.680 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.191 -7.462 -4.461 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.773 -7.744 -5.227 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -3.670 -4.804 -5.141 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.707 -6.170 -4.666 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.419 -4.833 -3.527 1.00 1.06 H new ATOM 97 N ARG A 11 -2.799 -8.238 0.265 1.00 0.25 N ATOM 98 CA ARG A 11 -3.100 -9.258 1.260 1.00 0.33 C ATOM 99 C ARG A 11 -3.352 -8.657 2.640 1.00 0.32 C ATOM 100 O ARG A 11 -4.248 -9.096 3.360 1.00 0.40 O ATOM 101 CB ARG A 11 -1.944 -10.260 1.339 1.00 0.41 C ATOM 102 CG ARG A 11 -2.041 -11.404 0.336 1.00 1.44 C ATOM 103 CD ARG A 11 -2.512 -10.926 -1.031 1.00 1.98 C ATOM 104 NE ARG A 11 -3.961 -11.041 -1.176 1.00 2.82 N ATOM 105 CZ ARG A 11 -4.640 -10.566 -2.214 1.00 3.50 C ATOM 106 NH1 ARG A 11 -4.002 -9.946 -3.199 1.00 3.77 N ATOM 107 NH2 ARG A 11 -5.957 -10.708 -2.270 1.00 4.28 N ATOM 0 H ARG A 11 -1.830 -8.241 -0.054 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.014 -9.763 0.947 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.006 -9.729 1.178 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -1.906 -10.676 2.346 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.067 -11.883 0.237 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -2.730 -12.159 0.713 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -2.213 -9.888 -1.176 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -2.021 -11.510 -1.809 1.00 1.98 H new ATOM 0 HE ARG A 11 -4.482 -11.514 -0.437 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -2.989 -9.834 -3.159 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -4.525 -9.582 -3.996 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -6.451 -11.183 -1.515 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -6.476 -10.342 -3.068 1.00 4.28 H new ATOM 121 N THR A 12 -2.540 -7.676 3.020 1.00 0.26 N ATOM 122 CA THR A 12 -2.670 -7.050 4.331 1.00 0.29 C ATOM 123 C THR A 12 -3.815 -6.047 4.390 1.00 0.24 C ATOM 124 O THR A 12 -4.617 -6.070 5.324 1.00 0.28 O ATOM 125 CB THR A 12 -1.369 -6.336 4.735 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.469 -5.857 6.082 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.092 -5.175 3.794 1.00 0.30 C ATOM 0 H THR A 12 -1.789 -7.299 2.442 1.00 0.26 H new ATOM 0 HA THR A 12 -2.884 -7.860 5.029 1.00 0.29 H new ATOM 0 HB THR A 12 -0.546 -7.047 4.670 1.00 0.34 H new ATOM 0 HG1 THR A 12 -0.636 -5.405 6.331 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.168 -4.678 4.091 1.00 0.30 H new ATOM 0 HG22 THR A 12 -0.991 -5.549 2.775 1.00 0.30 H new ATOM 0 HG23 THR A 12 -1.917 -4.464 3.840 1.00 0.30 H new ATOM 135 N LEU A 13 -3.893 -5.166 3.401 1.00 0.17 N ATOM 136 CA LEU A 13 -4.948 -4.171 3.374 1.00 0.17 C ATOM 137 C LEU A 13 -6.271 -4.822 3.001 1.00 0.22 C ATOM 138 O LEU A 13 -7.290 -4.566 3.634 1.00 0.24 O ATOM 139 CB LEU A 13 -4.599 -3.056 2.388 1.00 0.18 C ATOM 140 CG LEU A 13 -3.414 -2.174 2.800 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.253 -2.375 1.847 1.00 0.32 C ATOM 142 CD2 LEU A 13 -3.816 -0.706 2.838 1.00 0.24 C ATOM 0 H LEU A 13 -3.243 -5.123 2.616 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.046 -3.733 4.367 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.379 -3.504 1.419 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.475 -2.422 2.255 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.103 -2.469 3.802 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.419 -1.743 2.151 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -1.943 -3.420 1.867 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.561 -2.107 0.836 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -2.958 -0.101 3.133 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.156 -0.396 1.850 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -4.622 -0.568 3.559 1.00 0.24 H new ATOM 154 N LYS A 14 -6.227 -5.684 1.983 1.00 0.27 N ATOM 155 CA LYS A 14 -7.410 -6.403 1.512 1.00 0.37 C ATOM 156 C LYS A 14 -8.580 -5.448 1.285 1.00 0.56 C ATOM 157 O LYS A 14 -8.808 -4.982 0.169 1.00 1.58 O ATOM 158 CB LYS A 14 -7.791 -7.497 2.514 1.00 0.44 C ATOM 159 CG LYS A 14 -6.763 -8.609 2.615 1.00 0.66 C ATOM 160 CD LYS A 14 -7.377 -9.969 2.321 1.00 1.50 C ATOM 161 CE LYS A 14 -6.913 -11.016 3.320 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.851 -11.140 4.470 1.00 2.37 N ATOM 0 H LYS A 14 -5.375 -5.902 1.465 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.172 -6.868 0.556 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.926 -7.047 3.498 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.751 -7.925 2.225 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -5.950 -8.418 1.915 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.329 -8.614 3.615 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.464 -9.893 2.350 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.106 -10.281 1.312 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.822 -11.980 2.820 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -5.921 -10.753 3.687 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.499 -11.864 5.129 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -7.918 -10.227 4.963 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.792 -11.416 4.123 1.00 2.37 H new ATOM 176 N SER A 15 -9.301 -5.150 2.354 1.00 0.67 N ATOM 177 CA SER A 15 -10.433 -4.239 2.304 1.00 0.60 C ATOM 178 C SER A 15 -10.465 -3.403 3.580 1.00 0.50 C ATOM 179 O SER A 15 -11.334 -3.587 4.432 1.00 0.60 O ATOM 180 CB SER A 15 -11.741 -5.019 2.145 1.00 0.75 C ATOM 181 OG SER A 15 -11.493 -6.350 1.724 1.00 1.60 O ATOM 0 H SER A 15 -9.118 -5.533 3.281 1.00 0.67 H new ATOM 0 HA SER A 15 -10.325 -3.579 1.443 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.280 -5.028 3.092 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.381 -4.518 1.419 1.00 0.75 H new ATOM 0 HG SER A 15 -12.344 -6.828 1.631 1.00 1.60 H new ATOM 187 N PRO A 16 -9.497 -2.481 3.736 1.00 0.41 N ATOM 188 CA PRO A 16 -9.398 -1.630 4.917 1.00 0.50 C ATOM 189 C PRO A 16 -10.318 -0.413 4.854 1.00 0.68 C ATOM 190 O PRO A 16 -10.494 0.288 5.849 1.00 1.49 O ATOM 191 CB PRO A 16 -7.924 -1.186 4.930 1.00 0.55 C ATOM 192 CG PRO A 16 -7.305 -1.704 3.669 1.00 0.35 C ATOM 193 CD PRO A 16 -8.416 -2.200 2.786 1.00 0.37 C ATOM 0 HA PRO A 16 -9.704 -2.166 5.816 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -7.848 -0.100 4.980 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.409 -1.582 5.805 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -6.741 -0.917 3.168 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.603 -2.508 3.890 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -8.711 -1.452 2.050 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.123 -3.093 2.233 1.00 0.37 H new ATOM 201 N SER A 17 -10.905 -0.166 3.686 1.00 0.65 N ATOM 202 CA SER A 17 -11.803 0.970 3.516 1.00 0.73 C ATOM 203 C SER A 17 -12.594 0.860 2.216 1.00 0.74 C ATOM 204 O SER A 17 -12.131 0.263 1.245 1.00 1.56 O ATOM 205 CB SER A 17 -11.010 2.277 3.533 1.00 1.06 C ATOM 206 OG SER A 17 -9.640 2.038 3.806 1.00 1.81 O ATOM 0 H SER A 17 -10.776 -0.734 2.849 1.00 0.65 H new ATOM 0 HA SER A 17 -12.509 0.966 4.346 1.00 0.73 H new ATOM 0 HB2 SER A 17 -11.110 2.779 2.571 1.00 1.06 H new ATOM 0 HB3 SER A 17 -11.423 2.947 4.287 1.00 1.06 H new ATOM 0 HG SER A 17 -9.259 2.812 4.270 1.00 1.81 H new ATOM 212 N SER A 18 -13.789 1.444 2.207 1.00 1.14 N ATOM 213 CA SER A 18 -14.644 1.415 1.026 1.00 1.24 C ATOM 214 C SER A 18 -14.072 2.306 -0.077 1.00 1.39 C ATOM 215 O SER A 18 -13.838 3.494 0.140 1.00 2.21 O ATOM 216 CB SER A 18 -16.057 1.875 1.387 1.00 1.59 C ATOM 217 OG SER A 18 -17.027 0.942 0.941 1.00 2.31 O ATOM 0 H SER A 18 -14.186 1.942 3.004 1.00 1.14 H new ATOM 0 HA SER A 18 -14.685 0.390 0.658 1.00 1.24 H new ATOM 0 HB2 SER A 18 -16.137 2.000 2.467 1.00 1.59 H new ATOM 0 HB3 SER A 18 -16.251 2.849 0.938 1.00 1.59 H new ATOM 0 HG SER A 18 -17.922 1.258 1.185 1.00 2.31 H new ATOM 223 N PRO A 19 -13.839 1.749 -1.279 1.00 1.09 N ATOM 224 CA PRO A 19 -13.293 2.512 -2.405 1.00 1.52 C ATOM 225 C PRO A 19 -14.010 3.843 -2.608 1.00 1.91 C ATOM 226 O PRO A 19 -15.038 3.909 -3.280 1.00 2.33 O ATOM 227 CB PRO A 19 -13.529 1.588 -3.600 1.00 1.58 C ATOM 228 CG PRO A 19 -13.499 0.218 -3.018 1.00 1.52 C ATOM 229 CD PRO A 19 -14.087 0.340 -1.638 1.00 1.31 C ATOM 0 HA PRO A 19 -12.247 2.777 -2.251 1.00 1.52 H new ATOM 0 HB2 PRO A 19 -14.485 1.795 -4.080 1.00 1.58 H new ATOM 0 HB3 PRO A 19 -12.757 1.715 -4.359 1.00 1.58 H new ATOM 0 HG2 PRO A 19 -14.076 -0.478 -3.628 1.00 1.52 H new ATOM 0 HG3 PRO A 19 -12.480 -0.165 -2.975 1.00 1.52 H new ATOM 0 HD2 PRO A 19 -15.152 0.107 -1.634 1.00 1.31 H new ATOM 0 HD3 PRO A 19 -13.608 -0.343 -0.936 1.00 1.31 H new ATOM 237 N GLN A 20 -13.458 4.900 -2.020 1.00 2.54 N ATOM 238 CA GLN A 20 -14.043 6.231 -2.135 1.00 3.32 C ATOM 239 C GLN A 20 -13.138 7.154 -2.946 1.00 3.44 C ATOM 240 O GLN A 20 -13.611 8.082 -3.602 1.00 3.98 O ATOM 241 CB GLN A 20 -14.286 6.826 -0.747 1.00 4.23 C ATOM 242 CG GLN A 20 -15.562 7.647 -0.652 1.00 4.63 C ATOM 243 CD GLN A 20 -16.737 6.842 -0.130 1.00 5.23 C ATOM 244 OE1 GLN A 20 -17.445 6.188 -0.896 1.00 5.56 O ATOM 245 NE2 GLN A 20 -16.950 6.886 1.180 1.00 5.77 N ATOM 0 H GLN A 20 -12.607 4.860 -1.459 1.00 2.54 H new ATOM 0 HA GLN A 20 -14.997 6.138 -2.654 1.00 3.32 H new ATOM 0 HB2 GLN A 20 -14.329 6.018 -0.017 1.00 4.23 H new ATOM 0 HB3 GLN A 20 -13.438 7.455 -0.477 1.00 4.23 H new ATOM 0 HG2 GLN A 20 -15.392 8.501 0.003 1.00 4.63 H new ATOM 0 HG3 GLN A 20 -15.808 8.045 -1.637 1.00 4.63 H new ATOM 0 HE21 GLN A 20 -16.338 7.441 1.778 1.00 5.77 H new ATOM 0 HE22 GLN A 20 -17.726 6.364 1.588 1.00 5.77 H new ATOM 254 N VAL A 25 -6.464 -0.277 -0.684 1.00 0.26 N ATOM 255 CA VAL A 25 -5.086 -0.086 -0.189 1.00 0.18 C ATOM 256 C VAL A 25 -4.679 1.390 -0.043 1.00 0.15 C ATOM 257 O VAL A 25 -4.222 1.799 1.025 1.00 0.18 O ATOM 258 CB VAL A 25 -4.016 -0.863 -1.018 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.195 -0.671 -2.516 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.597 -0.470 -0.599 1.00 0.23 C ATOM 0 HA VAL A 25 -5.108 -0.517 0.812 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.165 -1.921 -0.802 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.427 -1.231 -3.049 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.180 -1.032 -2.814 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -4.107 0.388 -2.760 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.874 -1.028 -1.194 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.453 0.598 -0.761 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.452 -0.700 0.457 1.00 0.23 H new ATOM 270 N LEU A 26 -4.813 2.175 -1.098 1.00 0.15 N ATOM 271 CA LEU A 26 -4.427 3.570 -1.056 1.00 0.15 C ATOM 272 C LEU A 26 -5.133 4.305 0.074 1.00 0.15 C ATOM 273 O LEU A 26 -4.638 5.318 0.565 1.00 0.14 O ATOM 274 CB LEU A 26 -4.736 4.247 -2.388 1.00 0.21 C ATOM 275 CG LEU A 26 -4.152 3.555 -3.619 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.724 4.159 -4.893 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.634 3.652 -3.617 1.00 1.02 C ATOM 0 H LEU A 26 -5.187 1.867 -1.995 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.353 3.612 -0.873 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.818 4.308 -2.504 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.361 5.270 -2.353 1.00 0.21 H new ATOM 0 HG LEU A 26 -4.429 2.501 -3.584 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -4.297 3.654 -5.759 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.807 4.037 -4.899 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.479 5.220 -4.935 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.236 3.154 -4.501 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.336 4.701 -3.627 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.240 3.171 -2.722 1.00 1.02 H new ATOM 289 N ASN A 27 -6.294 3.801 0.486 1.00 0.17 N ATOM 290 CA ASN A 27 -7.041 4.442 1.559 1.00 0.19 C ATOM 291 C ASN A 27 -6.152 4.603 2.787 1.00 0.17 C ATOM 292 O ASN A 27 -6.038 5.698 3.332 1.00 0.18 O ATOM 293 CB ASN A 27 -8.284 3.622 1.914 1.00 0.24 C ATOM 294 CG ASN A 27 -9.000 3.094 0.685 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.117 3.788 -0.326 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.481 1.859 0.765 1.00 1.79 N ATOM 0 H ASN A 27 -6.730 2.964 0.099 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.362 5.426 1.219 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -7.994 2.785 2.550 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.970 4.240 2.493 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -9.970 1.450 -0.031 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.361 1.320 1.622 1.00 1.79 H new ATOM 303 N ILE A 28 -5.486 3.529 3.198 1.00 0.16 N ATOM 304 CA ILE A 28 -4.574 3.613 4.330 1.00 0.17 C ATOM 305 C ILE A 28 -3.330 4.402 3.934 1.00 0.14 C ATOM 306 O ILE A 28 -2.838 5.235 4.693 1.00 0.17 O ATOM 307 CB ILE A 28 -4.166 2.233 4.885 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.329 1.237 4.746 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.737 2.375 6.339 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.165 -0.041 5.554 1.00 0.22 C ATOM 0 H ILE A 28 -5.559 2.605 2.772 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.109 4.126 5.129 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.325 1.846 4.310 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.251 1.730 5.053 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.442 0.975 3.694 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.449 1.399 6.730 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.889 3.057 6.403 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.566 2.771 6.926 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.030 -0.685 5.396 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.263 -0.561 5.233 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.084 0.206 6.613 1.00 0.22 H new ATOM 322 N LEU A 29 -2.840 4.139 2.720 1.00 0.12 N ATOM 323 CA LEU A 29 -1.665 4.831 2.198 1.00 0.11 C ATOM 324 C LEU A 29 -1.879 6.342 2.234 1.00 0.12 C ATOM 325 O LEU A 29 -0.937 7.098 2.464 1.00 0.14 O ATOM 326 CB LEU A 29 -1.332 4.385 0.769 1.00 0.14 C ATOM 327 CG LEU A 29 -1.043 2.887 0.564 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.257 2.672 -0.718 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.268 2.291 1.730 1.00 0.21 C ATOM 0 H LEU A 29 -3.241 3.451 2.082 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.821 4.570 2.837 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.165 4.663 0.123 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.463 4.949 0.430 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.007 2.382 0.500 1.00 0.18 H new ATOM 0 HD11 LEU A 29 -0.060 1.608 -0.850 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.835 3.042 -1.565 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.688 3.212 -0.660 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.086 1.233 1.543 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.685 2.810 1.837 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -0.847 2.403 2.647 1.00 0.21 H new ATOM 341 N LYS A 30 -3.121 6.791 2.010 1.00 0.14 N ATOM 342 CA LYS A 30 -3.411 8.227 2.027 1.00 0.19 C ATOM 343 C LYS A 30 -2.855 8.837 3.307 1.00 0.19 C ATOM 344 O LYS A 30 -2.418 9.989 3.326 1.00 0.23 O ATOM 345 CB LYS A 30 -4.921 8.489 1.906 1.00 0.23 C ATOM 346 CG LYS A 30 -5.695 8.330 3.211 1.00 0.25 C ATOM 347 CD LYS A 30 -5.829 9.655 3.945 1.00 0.38 C ATOM 348 CE LYS A 30 -7.158 9.755 4.677 1.00 0.94 C ATOM 349 NZ LYS A 30 -7.001 9.564 6.146 1.00 1.37 N ATOM 0 H LYS A 30 -3.925 6.193 1.819 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.931 8.696 1.168 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -5.073 9.500 1.529 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.338 7.806 1.165 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.686 7.928 3.001 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.187 7.608 3.851 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.011 9.762 4.658 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.741 10.476 3.234 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.606 10.730 4.484 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -7.845 9.005 4.285 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -7.930 9.640 6.607 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -6.597 8.624 6.333 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -6.366 10.295 6.525 1.00 1.37 H new ATOM 363 N SER A 31 -2.817 8.026 4.359 1.00 0.19 N ATOM 364 CA SER A 31 -2.246 8.451 5.621 1.00 0.23 C ATOM 365 C SER A 31 -0.734 8.388 5.476 1.00 0.19 C ATOM 366 O SER A 31 -0.031 9.375 5.682 1.00 0.25 O ATOM 367 CB SER A 31 -2.718 7.544 6.761 1.00 0.29 C ATOM 368 OG SER A 31 -4.066 7.815 7.103 1.00 1.26 O ATOM 0 H SER A 31 -3.176 7.071 4.357 1.00 0.19 H new ATOM 0 HA SER A 31 -2.566 9.464 5.864 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.618 6.500 6.465 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.082 7.690 7.634 1.00 0.29 H new ATOM 0 HG SER A 31 -4.344 7.222 7.832 1.00 1.26 H new ATOM 374 N ASN A 32 -0.261 7.208 5.058 1.00 0.18 N ATOM 375 CA ASN A 32 1.158 6.947 4.794 1.00 0.25 C ATOM 376 C ASN A 32 1.991 6.435 5.992 1.00 0.20 C ATOM 377 O ASN A 32 3.181 6.174 5.813 1.00 0.20 O ATOM 378 CB ASN A 32 1.828 8.187 4.155 1.00 0.39 C ATOM 379 CG ASN A 32 2.549 9.093 5.146 1.00 1.28 C ATOM 380 OD1 ASN A 32 2.278 9.063 6.346 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.472 9.903 4.642 1.00 1.61 N ATOM 0 H ASN A 32 -0.860 6.399 4.892 1.00 0.18 H new ATOM 0 HA ASN A 32 1.153 6.111 4.095 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.541 7.852 3.402 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.067 8.769 3.636 1.00 0.39 H new ATOM 0 HD21 ASN A 32 3.988 10.533 5.256 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.665 9.895 3.640 1.00 1.61 H new ATOM 388 N PRO A 33 1.457 6.309 7.226 1.00 0.20 N ATOM 389 CA PRO A 33 2.288 5.865 8.347 1.00 0.21 C ATOM 390 C PRO A 33 2.643 4.373 8.378 1.00 0.17 C ATOM 391 O PRO A 33 3.816 4.021 8.502 1.00 0.21 O ATOM 392 CB PRO A 33 1.424 6.197 9.566 1.00 0.26 C ATOM 393 CG PRO A 33 0.025 6.114 9.065 1.00 0.27 C ATOM 394 CD PRO A 33 0.076 6.620 7.653 1.00 0.25 C ATOM 0 HA PRO A 33 3.261 6.354 8.292 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.597 5.492 10.379 1.00 0.26 H new ATOM 0 HB3 PRO A 33 1.649 7.191 9.953 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.345 5.089 9.102 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.647 6.718 9.675 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.661 6.124 7.022 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -0.129 7.689 7.602 1.00 0.25 H new ATOM 402 N GLN A 34 1.639 3.498 8.341 1.00 0.16 N ATOM 403 CA GLN A 34 1.908 2.054 8.450 1.00 0.19 C ATOM 404 C GLN A 34 2.285 1.338 7.150 1.00 0.18 C ATOM 405 O GLN A 34 3.398 0.831 7.012 1.00 0.22 O ATOM 406 CB GLN A 34 0.697 1.319 9.073 1.00 0.26 C ATOM 407 CG GLN A 34 -0.479 2.210 9.452 1.00 0.25 C ATOM 408 CD GLN A 34 -1.367 1.595 10.514 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.890 0.493 10.343 1.00 0.87 O ATOM 410 NE2 GLN A 34 -1.543 2.308 11.621 1.00 1.35 N ATOM 0 H GLN A 34 0.655 3.748 8.239 1.00 0.16 H new ATOM 0 HA GLN A 34 2.790 2.008 9.089 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.348 0.565 8.367 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.033 0.790 9.965 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.102 3.168 9.811 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -1.074 2.415 8.562 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -1.090 3.217 11.720 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -2.131 1.947 12.372 1.00 1.35 H new ATOM 419 N LEU A 35 1.332 1.253 6.225 1.00 0.17 N ATOM 420 CA LEU A 35 1.542 0.546 4.972 1.00 0.20 C ATOM 421 C LEU A 35 2.374 1.303 3.952 1.00 0.17 C ATOM 422 O LEU A 35 3.358 0.775 3.431 1.00 0.20 O ATOM 423 CB LEU A 35 0.200 0.116 4.405 1.00 0.26 C ATOM 424 CG LEU A 35 -0.586 -0.799 5.344 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.952 -0.220 5.638 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.710 -2.194 4.759 1.00 0.91 C ATOM 0 H LEU A 35 0.405 1.668 6.324 1.00 0.17 H new ATOM 0 HA LEU A 35 2.144 -0.333 5.202 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.396 1.002 4.189 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.361 -0.399 3.458 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.037 -0.872 6.283 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.494 -0.888 6.308 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -1.840 0.756 6.111 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.509 -0.110 4.707 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.273 -2.827 5.445 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -1.230 -2.143 3.802 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.284 -2.615 4.609 1.00 0.91 H new ATOM 438 N MET A 36 1.975 2.530 3.645 1.00 0.14 N ATOM 439 CA MET A 36 2.700 3.313 2.663 1.00 0.16 C ATOM 440 C MET A 36 4.144 3.465 3.086 1.00 0.16 C ATOM 441 O MET A 36 5.057 3.381 2.277 1.00 0.21 O ATOM 442 CB MET A 36 2.075 4.689 2.469 1.00 0.20 C ATOM 443 CG MET A 36 2.037 5.146 1.018 1.00 0.48 C ATOM 444 SD MET A 36 1.362 6.805 0.824 1.00 1.10 S ATOM 445 CE MET A 36 1.983 7.237 -0.799 1.00 0.65 C ATOM 0 H MET A 36 1.166 2.996 4.056 1.00 0.14 H new ATOM 0 HA MET A 36 2.649 2.782 1.713 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.059 4.675 2.863 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.634 5.418 3.055 1.00 0.20 H new ATOM 0 HG2 MET A 36 3.046 5.119 0.607 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.438 4.445 0.437 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.287 7.921 -1.285 1.00 0.65 H new ATOM 0 HE2 MET A 36 2.956 7.719 -0.700 1.00 0.65 H new ATOM 0 HE3 MET A 36 2.085 6.334 -1.402 1.00 0.65 H new ATOM 455 N ALA A 37 4.364 3.688 4.364 1.00 0.17 N ATOM 456 CA ALA A 37 5.720 3.849 4.829 1.00 0.23 C ATOM 457 C ALA A 37 6.546 2.595 4.557 1.00 0.23 C ATOM 458 O ALA A 37 7.622 2.666 3.972 1.00 0.26 O ATOM 459 CB ALA A 37 5.733 4.182 6.312 1.00 0.28 C ATOM 0 H ALA A 37 3.642 3.760 5.081 1.00 0.17 H new ATOM 0 HA ALA A 37 6.171 4.675 4.280 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.763 4.301 6.649 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.186 5.110 6.481 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.259 3.375 6.870 1.00 0.28 H new ATOM 465 N ALA A 38 6.059 1.454 5.023 1.00 0.24 N ATOM 466 CA ALA A 38 6.786 0.199 4.865 1.00 0.28 C ATOM 467 C ALA A 38 6.731 -0.489 3.484 1.00 0.26 C ATOM 468 O ALA A 38 7.775 -0.873 2.957 1.00 0.28 O ATOM 469 CB ALA A 38 6.326 -0.780 5.930 1.00 0.34 C ATOM 0 H ALA A 38 5.168 1.369 5.512 1.00 0.24 H new ATOM 0 HA ALA A 38 7.832 0.487 4.971 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.866 -1.720 5.817 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.525 -0.363 6.917 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.257 -0.960 5.821 1.00 0.34 H new ATOM 475 N PHE A 39 5.529 -0.763 2.949 1.00 0.24 N ATOM 476 CA PHE A 39 5.446 -1.543 1.701 1.00 0.26 C ATOM 477 C PHE A 39 5.748 -0.817 0.387 1.00 0.23 C ATOM 478 O PHE A 39 6.485 -1.356 -0.427 1.00 0.28 O ATOM 479 CB PHE A 39 4.118 -2.314 1.570 1.00 0.28 C ATOM 480 CG PHE A 39 2.959 -1.575 0.953 1.00 0.25 C ATOM 481 CD1 PHE A 39 2.969 -1.202 -0.382 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.878 -1.198 1.737 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.916 -0.480 -0.921 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.832 -0.476 1.204 1.00 0.26 C ATOM 485 CZ PHE A 39 0.793 -0.307 -0.244 1.00 0.23 C ATOM 0 H PHE A 39 4.634 -0.470 3.341 1.00 0.24 H new ATOM 0 HA PHE A 39 6.280 -2.233 1.833 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.303 -3.210 0.978 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.819 -2.645 2.564 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.805 -1.477 -1.008 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.856 -1.475 2.781 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.014 -0.052 -1.908 1.00 0.27 H new ATOM 0 HE2 PHE A 39 0.068 -0.050 1.837 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.126 -0.048 -0.749 1.00 0.23 H new ATOM 495 N ILE A 40 5.135 0.340 0.130 1.00 0.21 N ATOM 496 CA ILE A 40 5.316 1.004 -1.172 1.00 0.23 C ATOM 497 C ILE A 40 6.775 1.260 -1.527 1.00 0.28 C ATOM 498 O ILE A 40 7.177 1.088 -2.677 1.00 0.38 O ATOM 499 CB ILE A 40 4.501 2.316 -1.305 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.979 3.382 -0.329 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.022 2.044 -1.088 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.413 4.668 -0.989 1.00 0.26 C ATOM 0 H ILE A 40 4.524 0.830 0.783 1.00 0.21 H new ATOM 0 HA ILE A 40 4.922 0.286 -1.892 1.00 0.23 H new ATOM 0 HB ILE A 40 4.656 2.694 -2.316 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.177 3.600 0.376 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.812 2.983 0.249 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.463 2.975 -1.185 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.670 1.330 -1.833 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.870 1.631 -0.091 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.739 5.376 -0.227 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.237 4.466 -1.673 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.576 5.092 -1.544 1.00 0.26 H new ATOM 514 N LYS A 41 7.567 1.648 -0.553 1.00 0.28 N ATOM 515 CA LYS A 41 8.977 1.904 -0.776 1.00 0.38 C ATOM 516 C LYS A 41 9.730 0.644 -1.188 1.00 0.43 C ATOM 517 O LYS A 41 10.870 0.707 -1.639 1.00 0.51 O ATOM 518 CB LYS A 41 9.599 2.558 0.438 1.00 0.50 C ATOM 519 CG LYS A 41 9.273 4.033 0.489 1.00 0.79 C ATOM 520 CD LYS A 41 8.096 4.320 1.384 1.00 0.72 C ATOM 521 CE LYS A 41 8.550 4.889 2.717 1.00 1.38 C ATOM 522 NZ LYS A 41 9.488 6.032 2.545 1.00 1.63 N ATOM 0 H LYS A 41 7.259 1.795 0.408 1.00 0.28 H new ATOM 0 HA LYS A 41 9.059 2.599 -1.612 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.236 2.071 1.343 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.680 2.422 0.414 1.00 0.50 H new ATOM 0 HG2 LYS A 41 10.143 4.584 0.846 1.00 0.79 H new ATOM 0 HG3 LYS A 41 9.059 4.392 -0.518 1.00 0.79 H new ATOM 0 HD2 LYS A 41 7.425 5.025 0.893 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.529 3.404 1.550 1.00 0.72 H new ATOM 0 HE2 LYS A 41 7.680 5.216 3.287 1.00 1.38 H new ATOM 0 HE3 LYS A 41 9.036 4.106 3.299 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 9.315 6.738 3.289 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.468 5.690 2.613 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 9.338 6.467 1.613 1.00 1.63 H new ATOM 536 N GLN A 42 9.131 -0.511 -0.980 1.00 0.48 N ATOM 537 CA GLN A 42 9.806 -1.752 -1.323 1.00 0.63 C ATOM 538 C GLN A 42 9.132 -2.499 -2.481 1.00 0.75 C ATOM 539 O GLN A 42 9.359 -3.696 -2.645 1.00 1.09 O ATOM 540 CB GLN A 42 9.879 -2.655 -0.101 1.00 0.75 C ATOM 541 CG GLN A 42 8.527 -3.165 0.366 1.00 1.25 C ATOM 542 CD GLN A 42 8.575 -4.609 0.824 1.00 1.64 C ATOM 543 OE1 GLN A 42 9.567 -5.306 0.616 1.00 1.99 O ATOM 544 NE2 GLN A 42 7.498 -5.064 1.452 1.00 2.29 N ATOM 0 H GLN A 42 8.197 -0.620 -0.584 1.00 0.48 H new ATOM 0 HA GLN A 42 10.809 -1.486 -1.656 1.00 0.63 H new ATOM 0 HB2 GLN A 42 10.520 -3.507 -0.328 1.00 0.75 H new ATOM 0 HB3 GLN A 42 10.352 -2.109 0.715 1.00 0.75 H new ATOM 0 HG2 GLN A 42 8.170 -2.540 1.184 1.00 1.25 H new ATOM 0 HG3 GLN A 42 7.806 -3.069 -0.446 1.00 1.25 H new ATOM 0 HE21 GLN A 42 6.698 -4.450 1.603 1.00 2.29 H new ATOM 0 HE22 GLN A 42 7.471 -6.028 1.784 1.00 2.29 H new ATOM 553 N ARG A 43 8.301 -1.820 -3.283 1.00 0.64 N ATOM 554 CA ARG A 43 7.622 -2.507 -4.393 1.00 0.84 C ATOM 555 C ARG A 43 7.452 -1.662 -5.662 1.00 1.12 C ATOM 556 O ARG A 43 7.431 -2.209 -6.765 1.00 1.44 O ATOM 557 CB ARG A 43 6.237 -2.963 -3.944 1.00 0.95 C ATOM 558 CG ARG A 43 5.500 -1.915 -3.135 1.00 1.24 C ATOM 559 CD ARG A 43 4.964 -0.809 -4.017 1.00 1.39 C ATOM 560 NE ARG A 43 3.513 -0.636 -3.863 1.00 1.92 N ATOM 561 CZ ARG A 43 2.856 0.497 -4.113 1.00 2.54 C ATOM 562 NH1 ARG A 43 3.510 1.626 -4.335 1.00 2.90 N ATOM 563 NH2 ARG A 43 1.530 0.509 -4.085 1.00 3.12 N ATOM 0 H ARG A 43 8.086 -0.827 -3.191 1.00 0.64 H new ATOM 0 HA ARG A 43 8.271 -3.344 -4.651 1.00 0.84 H new ATOM 0 HB2 ARG A 43 5.643 -3.220 -4.821 1.00 0.95 H new ATOM 0 HB3 ARG A 43 6.335 -3.871 -3.348 1.00 0.95 H new ATOM 0 HG2 ARG A 43 4.676 -2.383 -2.596 1.00 1.24 H new ATOM 0 HG3 ARG A 43 6.171 -1.492 -2.387 1.00 1.24 H new ATOM 0 HD2 ARG A 43 5.468 0.126 -3.773 1.00 1.39 H new ATOM 0 HD3 ARG A 43 5.194 -1.033 -5.059 1.00 1.39 H new ATOM 0 HE ARG A 43 2.971 -1.438 -3.543 1.00 1.92 H new ATOM 0 HH11 ARG A 43 4.530 1.637 -4.316 1.00 2.90 H new ATOM 0 HH12 ARG A 43 2.994 2.485 -4.525 1.00 2.90 H new ATOM 0 HH21 ARG A 43 1.017 -0.346 -3.873 1.00 3.12 H new ATOM 0 HH22 ARG A 43 1.024 1.374 -4.276 1.00 3.12 H new ATOM 577 N THR A 44 7.270 -0.354 -5.520 1.00 1.18 N ATOM 578 CA THR A 44 7.034 0.500 -6.687 1.00 1.66 C ATOM 579 C THR A 44 8.311 0.956 -7.367 1.00 1.75 C ATOM 580 O THR A 44 8.274 1.430 -8.502 1.00 2.33 O ATOM 581 CB THR A 44 6.207 1.743 -6.328 1.00 1.76 C ATOM 582 OG1 THR A 44 6.101 2.604 -7.469 1.00 2.32 O ATOM 583 CG2 THR A 44 6.842 2.501 -5.173 1.00 1.27 C ATOM 0 H THR A 44 7.280 0.136 -4.625 1.00 1.18 H new ATOM 0 HA THR A 44 6.479 -0.130 -7.382 1.00 1.66 H new ATOM 0 HB THR A 44 5.213 1.416 -6.023 1.00 1.76 H new ATOM 0 HG1 THR A 44 6.687 2.275 -8.183 1.00 2.32 H new ATOM 0 HG21 THR A 44 6.238 3.377 -4.937 1.00 1.27 H new ATOM 0 HG22 THR A 44 6.897 1.852 -4.299 1.00 1.27 H new ATOM 0 HG23 THR A 44 7.846 2.818 -5.454 1.00 1.27 H new ATOM 591 N ALA A 45 9.425 0.841 -6.661 1.00 1.50 N ATOM 592 CA ALA A 45 10.735 1.270 -7.177 1.00 1.99 C ATOM 593 C ALA A 45 10.977 2.744 -6.858 1.00 1.80 C ATOM 594 O ALA A 45 12.074 3.129 -6.458 1.00 2.02 O ATOM 595 CB ALA A 45 10.868 1.019 -8.678 1.00 2.66 C ATOM 0 H ALA A 45 9.457 0.451 -5.719 1.00 1.50 H new ATOM 0 HA ALA A 45 11.495 0.669 -6.678 1.00 1.99 H new ATOM 0 HB1 ALA A 45 11.850 1.350 -9.017 1.00 2.66 H new ATOM 0 HB2 ALA A 45 10.755 -0.046 -8.880 1.00 2.66 H new ATOM 0 HB3 ALA A 45 10.095 1.574 -9.210 1.00 2.66 H new ATOM 601 N LYS A 46 9.941 3.564 -7.031 1.00 1.67 N ATOM 602 CA LYS A 46 10.034 4.990 -6.754 1.00 1.57 C ATOM 603 C LYS A 46 10.203 5.239 -5.259 1.00 1.35 C ATOM 604 O LYS A 46 11.136 5.922 -4.839 1.00 1.83 O ATOM 605 CB LYS A 46 8.787 5.712 -7.266 1.00 1.88 C ATOM 606 CG LYS A 46 8.491 5.445 -8.732 1.00 2.38 C ATOM 607 CD LYS A 46 7.109 5.944 -9.123 1.00 3.20 C ATOM 608 CE LYS A 46 7.092 6.477 -10.546 1.00 3.73 C ATOM 609 NZ LYS A 46 7.899 7.720 -10.681 1.00 4.39 N ATOM 0 H LYS A 46 9.026 3.260 -7.363 1.00 1.67 H new ATOM 0 HA LYS A 46 10.909 5.382 -7.272 1.00 1.57 H new ATOM 0 HB2 LYS A 46 7.928 5.405 -6.669 1.00 1.88 H new ATOM 0 HB3 LYS A 46 8.912 6.785 -7.118 1.00 1.88 H new ATOM 0 HG2 LYS A 46 9.244 5.934 -9.351 1.00 2.38 H new ATOM 0 HG3 LYS A 46 8.562 4.375 -8.929 1.00 2.38 H new ATOM 0 HD2 LYS A 46 6.388 5.132 -9.029 1.00 3.20 H new ATOM 0 HD3 LYS A 46 6.797 6.730 -8.435 1.00 3.20 H new ATOM 0 HE2 LYS A 46 7.480 5.716 -11.224 1.00 3.73 H new ATOM 0 HE3 LYS A 46 6.064 6.677 -10.847 1.00 3.73 H new ATOM 0 HZ1 LYS A 46 7.560 8.267 -11.498 1.00 4.39 H new ATOM 0 HZ2 LYS A 46 7.803 8.291 -9.817 1.00 4.39 H new ATOM 0 HZ3 LYS A 46 8.899 7.471 -10.823 1.00 4.39 H new ATOM 623 N TYR A 47 9.300 4.677 -4.455 1.00 1.07 N ATOM 624 CA TYR A 47 9.367 4.840 -3.023 1.00 1.24 C ATOM 625 C TYR A 47 9.152 6.297 -2.634 1.00 1.00 C ATOM 626 O TYR A 47 10.056 6.946 -2.108 1.00 1.31 O ATOM 627 CB TYR A 47 10.721 4.379 -2.520 1.00 1.71 C ATOM 628 CG TYR A 47 11.330 3.204 -3.255 1.00 2.28 C ATOM 629 CD1 TYR A 47 10.489 2.206 -3.734 1.00 2.60 C ATOM 630 CD2 TYR A 47 12.705 3.103 -3.541 1.00 2.99 C ATOM 631 CE1 TYR A 47 10.972 1.139 -4.455 1.00 3.30 C ATOM 632 CE2 TYR A 47 13.179 2.034 -4.284 1.00 3.67 C ATOM 633 CZ TYR A 47 12.581 1.040 -4.477 1.00 3.76 C ATOM 634 OH TYR A 47 12.799 0.003 -5.466 1.00 4.51 O ATOM 0 H TYR A 47 8.519 4.108 -4.781 1.00 1.07 H new ATOM 0 HA TYR A 47 8.579 4.238 -2.570 1.00 1.24 H new ATOM 0 HB2 TYR A 47 11.414 5.218 -2.577 1.00 1.71 H new ATOM 0 HB3 TYR A 47 10.626 4.115 -1.467 1.00 1.71 H new ATOM 0 HD1 TYR A 47 9.429 2.270 -3.535 1.00 2.60 H new ATOM 0 HD2 TYR A 47 13.389 3.858 -3.182 1.00 2.99 H new ATOM 0 HE1 TYR A 47 10.331 0.432 -4.961 1.00 3.30 H new ATOM 0 HE2 TYR A 47 14.165 2.119 -4.716 1.00 3.67 H new ATOM 0 HH TYR A 47 13.761 -0.151 -5.572 1.00 4.51 H new ATOM 644 N VAL A 48 7.958 6.811 -2.900 1.00 1.26 N ATOM 645 CA VAL A 48 7.646 8.197 -2.581 1.00 1.38 C ATOM 646 C VAL A 48 6.502 8.294 -1.577 1.00 1.17 C ATOM 647 O VAL A 48 5.457 7.665 -1.746 1.00 1.54 O ATOM 648 CB VAL A 48 7.280 8.988 -3.849 1.00 2.15 C ATOM 649 CG1 VAL A 48 8.523 9.263 -4.680 1.00 2.88 C ATOM 650 CG2 VAL A 48 6.242 8.234 -4.663 1.00 2.63 C ATOM 0 H VAL A 48 7.194 6.292 -3.333 1.00 1.26 H new ATOM 0 HA VAL A 48 8.542 8.630 -2.135 1.00 1.38 H new ATOM 0 HB VAL A 48 6.851 9.945 -3.551 1.00 2.15 H new ATOM 0 HG11 VAL A 48 8.247 9.823 -5.573 1.00 2.88 H new ATOM 0 HG12 VAL A 48 9.233 9.845 -4.092 1.00 2.88 H new ATOM 0 HG13 VAL A 48 8.982 8.318 -4.972 1.00 2.88 H new ATOM 0 HG21 VAL A 48 5.994 8.807 -5.557 1.00 2.63 H new ATOM 0 HG22 VAL A 48 6.643 7.263 -4.954 1.00 2.63 H new ATOM 0 HG23 VAL A 48 5.343 8.090 -4.063 1.00 2.63 H new ATOM 660 N ALA A 49 6.712 9.087 -0.532 1.00 0.89 N ATOM 661 CA ALA A 49 5.704 9.273 0.504 1.00 0.73 C ATOM 662 C ALA A 49 6.186 10.266 1.558 1.00 0.97 C ATOM 663 O ALA A 49 5.472 11.203 1.915 1.00 1.12 O ATOM 664 CB ALA A 49 5.362 7.939 1.151 1.00 0.61 C ATOM 0 H ALA A 49 7.573 9.612 -0.380 1.00 0.89 H new ATOM 0 HA ALA A 49 4.806 9.679 0.039 1.00 0.73 H new ATOM 0 HB1 ALA A 49 4.608 8.092 1.923 1.00 0.61 H new ATOM 0 HB2 ALA A 49 4.974 7.257 0.395 1.00 0.61 H new ATOM 0 HB3 ALA A 49 6.259 7.511 1.599 1.00 0.61 H new ATOM 670 N ASN A 50 7.403 10.052 2.048 1.00 1.44 N ATOM 671 CA ASN A 50 7.984 10.928 3.059 1.00 1.78 C ATOM 672 C ASN A 50 9.369 11.404 2.630 1.00 2.56 C ATOM 673 O ASN A 50 9.496 12.587 2.252 1.00 3.03 O ATOM 674 CB ASN A 50 8.075 10.202 4.402 1.00 2.29 C ATOM 675 CG ASN A 50 7.502 11.021 5.542 1.00 2.63 C ATOM 676 OD1 ASN A 50 6.347 10.844 5.929 1.00 3.09 O ATOM 677 ND2 ASN A 50 8.310 11.924 6.086 1.00 3.14 N ATOM 678 OXT ASN A 50 10.315 10.589 2.680 1.00 3.22 O ATOM 0 H ASN A 50 8.005 9.280 1.762 1.00 1.44 H new ATOM 0 HA ASN A 50 7.336 11.798 3.169 1.00 1.78 H new ATOM 0 HB2 ASN A 50 7.542 9.254 4.336 1.00 2.29 H new ATOM 0 HB3 ASN A 50 9.118 9.967 4.615 1.00 2.29 H new ATOM 0 HD21 ASN A 50 7.980 12.505 6.857 1.00 3.14 H new ATOM 0 HD22 ASN A 50 9.260 12.036 5.733 1.00 3.14 H new TER 685 ASN A 50