USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 276 hydrogens (11 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 NoAdj-H: A 18 ACAHN62 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 18 ACAHN61 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= -0.37 (180deg=-1.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.132 (180deg=-0.596) USER MOD Single : A 20 ASN : amide:sc= -1.07 K(o=-1.1,f=-0.11) USER MOD Single : A 22 GLN : amide:sc= -0.184 K(o=-0.18,f=-1.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.8! K(o=-1.8!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.973 3.574 -4.279 1.00 52.20 N ATOM 2 CA GLY A 1 -25.571 2.178 -4.307 1.00 20.31 C ATOM 3 C GLY A 1 -24.819 1.798 -3.031 1.00 53.03 C ATOM 4 O GLY A 1 -23.656 2.162 -2.860 1.00 61.02 O ATOM 0 H1 GLY A 1 -26.481 3.807 -5.156 1.00 52.20 H new ATOM 0 H2 GLY A 1 -26.596 3.739 -3.463 1.00 52.20 H new ATOM 0 H3 GLY A 1 -25.129 4.177 -4.198 1.00 52.20 H new ATOM 0 HA2 GLY A 1 -26.451 1.545 -4.417 1.00 20.31 H new ATOM 0 HA3 GLY A 1 -24.937 1.996 -5.175 1.00 20.31 H new ATOM 8 N ILE A 2 -25.512 1.071 -2.167 1.00 23.20 N ATOM 9 CA ILE A 2 -24.924 0.638 -0.911 1.00 32.02 C ATOM 10 C ILE A 2 -23.691 -0.221 -1.199 1.00 1.15 C ATOM 11 O ILE A 2 -22.623 0.010 -0.635 1.00 34.45 O ATOM 12 CB ILE A 2 -25.971 -0.061 -0.042 1.00 32.50 C ATOM 13 CG1 ILE A 2 -26.963 0.947 0.540 1.00 14.50 C ATOM 14 CG2 ILE A 2 -25.304 -0.904 1.048 1.00 63.41 C ATOM 15 CD1 ILE A 2 -28.317 0.290 0.813 1.00 23.41 C ATOM 0 H ILE A 2 -26.476 0.771 -2.312 1.00 23.20 H new ATOM 0 HA ILE A 2 -24.586 1.498 -0.333 1.00 32.02 H new ATOM 0 HB ILE A 2 -26.540 -0.743 -0.674 1.00 32.50 H new ATOM 0 HG12 ILE A 2 -26.564 1.363 1.465 1.00 14.50 H new ATOM 0 HG13 ILE A 2 -27.091 1.778 -0.154 1.00 14.50 H new ATOM 0 HG21 ILE A 2 -26.070 -1.390 1.652 1.00 63.41 H new ATOM 0 HG22 ILE A 2 -24.671 -1.662 0.586 1.00 63.41 H new ATOM 0 HG23 ILE A 2 -24.695 -0.261 1.684 1.00 63.41 H new ATOM 0 HD11 ILE A 2 -29.003 1.029 1.226 1.00 23.41 H new ATOM 0 HD12 ILE A 2 -28.725 -0.103 -0.118 1.00 23.41 H new ATOM 0 HD13 ILE A 2 -28.189 -0.525 1.526 1.00 23.41 H new ATOM 27 N GLY A 3 -23.880 -1.195 -2.079 1.00 64.53 N ATOM 28 CA GLY A 3 -22.797 -2.089 -2.450 1.00 62.34 C ATOM 29 C GLY A 3 -21.676 -1.328 -3.161 1.00 51.31 C ATOM 30 O GLY A 3 -20.502 -1.665 -3.013 1.00 40.44 O ATOM 0 H GLY A 3 -24.767 -1.384 -2.545 1.00 64.53 H new ATOM 0 HA2 GLY A 3 -22.402 -2.577 -1.559 1.00 62.34 H new ATOM 0 HA3 GLY A 3 -23.177 -2.876 -3.102 1.00 62.34 H new ATOM 34 N ALA A 4 -22.078 -0.317 -3.917 1.00 34.13 N ATOM 35 CA ALA A 4 -21.122 0.494 -4.651 1.00 3.04 C ATOM 36 C ALA A 4 -20.215 1.228 -3.661 1.00 4.21 C ATOM 37 O ALA A 4 -19.061 1.521 -3.971 1.00 10.01 O ATOM 38 CB ALA A 4 -21.873 1.454 -5.577 1.00 50.24 C ATOM 0 H ALA A 4 -23.053 -0.041 -4.037 1.00 34.13 H new ATOM 0 HA ALA A 4 -20.487 -0.133 -5.276 1.00 3.04 H new ATOM 0 HB1 ALA A 4 -21.156 2.063 -6.128 1.00 50.24 H new ATOM 0 HB2 ALA A 4 -22.479 0.882 -6.279 1.00 50.24 H new ATOM 0 HB3 ALA A 4 -22.519 2.101 -4.984 1.00 50.24 H new ATOM 44 N LEU A 5 -20.771 1.504 -2.491 1.00 3.23 N ATOM 45 CA LEU A 5 -20.027 2.198 -1.454 1.00 31.54 C ATOM 46 C LEU A 5 -19.029 1.231 -0.815 1.00 35.23 C ATOM 47 O LEU A 5 -17.921 1.625 -0.455 1.00 41.34 O ATOM 48 CB LEU A 5 -20.984 2.846 -0.450 1.00 33.13 C ATOM 49 CG LEU A 5 -20.575 4.224 0.072 1.00 4.34 C ATOM 50 CD1 LEU A 5 -20.757 5.295 -1.006 1.00 23.40 C ATOM 51 CD2 LEU A 5 -21.331 4.570 1.356 1.00 63.03 C ATOM 0 H LEU A 5 -21.728 1.260 -2.238 1.00 3.23 H new ATOM 0 HA LEU A 5 -19.449 3.017 -1.883 1.00 31.54 H new ATOM 0 HB2 LEU A 5 -21.965 2.933 -0.917 1.00 33.13 H new ATOM 0 HB3 LEU A 5 -21.095 2.175 0.402 1.00 33.13 H new ATOM 0 HG LEU A 5 -19.514 4.194 0.321 1.00 4.34 H new ATOM 0 HD11 LEU A 5 -20.459 6.265 -0.609 1.00 23.40 H new ATOM 0 HD12 LEU A 5 -20.138 5.051 -1.870 1.00 23.40 H new ATOM 0 HD13 LEU A 5 -21.804 5.333 -1.308 1.00 23.40 H new ATOM 0 HD21 LEU A 5 -21.022 5.555 1.706 1.00 63.03 H new ATOM 0 HD22 LEU A 5 -22.403 4.576 1.157 1.00 63.03 H new ATOM 0 HD23 LEU A 5 -21.108 3.826 2.121 1.00 63.03 H new ATOM 63 N PHE A 6 -19.457 -0.018 -0.694 1.00 13.50 N ATOM 64 CA PHE A 6 -18.614 -1.044 -0.106 1.00 54.33 C ATOM 65 C PHE A 6 -17.427 -1.367 -1.016 1.00 34.14 C ATOM 66 O PHE A 6 -16.291 -1.463 -0.551 1.00 3.45 O ATOM 67 CB PHE A 6 -19.477 -2.297 0.051 1.00 4.23 C ATOM 68 CG PHE A 6 -18.828 -3.400 0.890 1.00 15.42 C ATOM 69 CD1 PHE A 6 -18.085 -4.366 0.285 1.00 21.24 C ATOM 70 CD2 PHE A 6 -18.993 -3.414 2.239 1.00 33.20 C ATOM 71 CE1 PHE A 6 -17.483 -5.389 1.063 1.00 73.55 C ATOM 72 CE2 PHE A 6 -18.390 -4.437 3.017 1.00 23.52 C ATOM 73 CZ PHE A 6 -17.648 -5.403 2.413 1.00 31.04 C ATOM 0 H PHE A 6 -20.377 -0.342 -0.993 1.00 13.50 H new ATOM 0 HA PHE A 6 -18.221 -0.699 0.850 1.00 54.33 H new ATOM 0 HB2 PHE A 6 -20.426 -2.017 0.509 1.00 4.23 H new ATOM 0 HB3 PHE A 6 -19.706 -2.694 -0.938 1.00 4.23 H new ATOM 0 HD1 PHE A 6 -17.953 -4.354 -0.787 1.00 21.24 H new ATOM 0 HD2 PHE A 6 -19.583 -2.647 2.719 1.00 33.20 H new ATOM 0 HE1 PHE A 6 -16.894 -6.156 0.583 1.00 73.55 H new ATOM 0 HE2 PHE A 6 -18.521 -4.448 4.089 1.00 23.52 H new ATOM 0 HZ PHE A 6 -17.190 -6.181 3.005 1.00 31.04 H new ATOM 83 N LEU A 7 -17.730 -1.528 -2.295 1.00 41.44 N ATOM 84 CA LEU A 7 -16.702 -1.838 -3.275 1.00 32.50 C ATOM 85 C LEU A 7 -15.720 -0.669 -3.366 1.00 61.14 C ATOM 86 O LEU A 7 -14.509 -0.874 -3.431 1.00 73.32 O ATOM 87 CB LEU A 7 -17.336 -2.215 -4.615 1.00 44.33 C ATOM 88 CG LEU A 7 -17.553 -3.710 -4.860 1.00 55.45 C ATOM 89 CD1 LEU A 7 -16.217 -4.457 -4.895 1.00 31.43 C ATOM 90 CD2 LEU A 7 -18.514 -4.300 -3.827 1.00 14.31 C ATOM 0 H LEU A 7 -18.673 -1.450 -2.676 1.00 41.44 H new ATOM 0 HA LEU A 7 -16.129 -2.711 -2.963 1.00 32.50 H new ATOM 0 HB2 LEU A 7 -18.299 -1.711 -4.693 1.00 44.33 H new ATOM 0 HB3 LEU A 7 -16.707 -1.824 -5.414 1.00 44.33 H new ATOM 0 HG LEU A 7 -18.018 -3.834 -5.838 1.00 55.45 H new ATOM 0 HD11 LEU A 7 -16.398 -5.518 -5.070 1.00 31.43 H new ATOM 0 HD12 LEU A 7 -15.597 -4.057 -5.697 1.00 31.43 H new ATOM 0 HD13 LEU A 7 -15.704 -4.329 -3.942 1.00 31.43 H new ATOM 0 HD21 LEU A 7 -18.651 -5.363 -4.023 1.00 14.31 H new ATOM 0 HD22 LEU A 7 -18.101 -4.166 -2.827 1.00 14.31 H new ATOM 0 HD23 LEU A 7 -19.476 -3.792 -3.893 1.00 14.31 H new ATOM 102 N GLY A 8 -16.279 0.533 -3.367 1.00 10.42 N ATOM 103 CA GLY A 8 -15.467 1.735 -3.449 1.00 62.11 C ATOM 104 C GLY A 8 -14.651 1.933 -2.170 1.00 51.24 C ATOM 105 O GLY A 8 -13.697 2.710 -2.153 1.00 50.35 O ATOM 0 H GLY A 8 -17.284 0.700 -3.312 1.00 10.42 H new ATOM 0 HA2 GLY A 8 -14.797 1.668 -4.306 1.00 62.11 H new ATOM 0 HA3 GLY A 8 -16.108 2.601 -3.613 1.00 62.11 H new ATOM 109 N PHE A 9 -15.055 1.219 -1.131 1.00 31.43 N ATOM 110 CA PHE A 9 -14.373 1.306 0.149 1.00 61.10 C ATOM 111 C PHE A 9 -13.067 0.509 0.130 1.00 43.21 C ATOM 112 O PHE A 9 -12.080 0.912 0.744 1.00 4.43 O ATOM 113 CB PHE A 9 -15.310 0.702 1.197 1.00 73.11 C ATOM 114 CG PHE A 9 -15.428 1.532 2.477 1.00 21.44 C ATOM 115 CD1 PHE A 9 -14.472 1.436 3.440 1.00 62.42 C ATOM 116 CD2 PHE A 9 -16.488 2.365 2.652 1.00 65.44 C ATOM 117 CE1 PHE A 9 -14.583 2.206 4.628 1.00 72.30 C ATOM 118 CE2 PHE A 9 -16.598 3.135 3.840 1.00 61.32 C ATOM 119 CZ PHE A 9 -15.643 3.039 4.803 1.00 22.32 C ATOM 0 H PHE A 9 -15.847 0.577 -1.149 1.00 31.43 H new ATOM 0 HA PHE A 9 -14.130 2.345 0.371 1.00 61.10 H new ATOM 0 HB2 PHE A 9 -16.301 0.585 0.759 1.00 73.11 H new ATOM 0 HB3 PHE A 9 -14.956 -0.296 1.455 1.00 73.11 H new ATOM 0 HD1 PHE A 9 -13.629 0.775 3.301 1.00 62.42 H new ATOM 0 HD2 PHE A 9 -17.247 2.441 1.887 1.00 65.44 H new ATOM 0 HE1 PHE A 9 -13.825 2.130 5.393 1.00 72.30 H new ATOM 0 HE2 PHE A 9 -17.440 3.797 3.979 1.00 61.32 H new ATOM 0 HZ PHE A 9 -15.726 3.624 5.707 1.00 22.32 H new ATOM 129 N LEU A 10 -13.103 -0.608 -0.581 1.00 33.01 N ATOM 130 CA LEU A 10 -11.935 -1.466 -0.687 1.00 10.50 C ATOM 131 C LEU A 10 -10.786 -0.678 -1.320 1.00 71.13 C ATOM 132 O LEU A 10 -9.626 -1.077 -1.221 1.00 61.21 O ATOM 133 CB LEU A 10 -12.282 -2.754 -1.437 1.00 44.23 C ATOM 134 CG LEU A 10 -13.484 -3.537 -0.903 1.00 54.45 C ATOM 135 CD1 LEU A 10 -13.632 -4.875 -1.630 1.00 51.12 C ATOM 136 CD2 LEU A 10 -13.390 -3.717 0.614 1.00 44.44 C ATOM 0 H LEU A 10 -13.923 -0.939 -1.090 1.00 33.01 H new ATOM 0 HA LEU A 10 -11.602 -1.780 0.302 1.00 10.50 H new ATOM 0 HB2 LEU A 10 -12.471 -2.504 -2.481 1.00 44.23 H new ATOM 0 HB3 LEU A 10 -11.410 -3.408 -1.419 1.00 44.23 H new ATOM 0 HG LEU A 10 -14.386 -2.959 -1.104 1.00 54.45 H new ATOM 0 HD11 LEU A 10 -14.493 -5.412 -1.232 1.00 51.12 H new ATOM 0 HD12 LEU A 10 -13.777 -4.696 -2.695 1.00 51.12 H new ATOM 0 HD13 LEU A 10 -12.732 -5.472 -1.481 1.00 51.12 H new ATOM 0 HD21 LEU A 10 -14.256 -4.276 0.968 1.00 44.44 H new ATOM 0 HD22 LEU A 10 -12.480 -4.264 0.860 1.00 44.44 H new ATOM 0 HD23 LEU A 10 -13.368 -2.739 1.096 1.00 44.44 H new ATOM 148 N GLY A 11 -11.147 0.428 -1.955 1.00 73.21 N ATOM 149 CA GLY A 11 -10.161 1.275 -2.603 1.00 55.22 C ATOM 150 C GLY A 11 -9.222 1.910 -1.573 1.00 2.33 C ATOM 151 O GLY A 11 -8.054 2.161 -1.865 1.00 32.14 O ATOM 0 H GLY A 11 -12.109 0.757 -2.034 1.00 73.21 H new ATOM 0 HA2 GLY A 11 -9.582 0.686 -3.314 1.00 55.22 H new ATOM 0 HA3 GLY A 11 -10.665 2.057 -3.172 1.00 55.22 H new ATOM 155 N ALA A 12 -9.770 2.151 -0.391 1.00 15.45 N ATOM 156 CA ALA A 12 -8.996 2.751 0.682 1.00 51.22 C ATOM 157 C ALA A 12 -8.283 1.650 1.470 1.00 23.25 C ATOM 158 O ALA A 12 -7.507 1.936 2.380 1.00 24.44 O ATOM 159 CB ALA A 12 -9.918 3.596 1.565 1.00 71.11 C ATOM 0 H ALA A 12 -10.740 1.942 -0.153 1.00 15.45 H new ATOM 0 HA ALA A 12 -8.231 3.415 0.278 1.00 51.22 H new ATOM 0 HB1 ALA A 12 -9.338 4.047 2.370 1.00 71.11 H new ATOM 0 HB2 ALA A 12 -10.377 4.382 0.965 1.00 71.11 H new ATOM 0 HB3 ALA A 12 -10.697 2.962 1.989 1.00 71.11 H new ATOM 165 N ALA A 13 -8.572 0.414 1.090 1.00 24.03 N ATOM 166 CA ALA A 13 -7.968 -0.732 1.748 1.00 74.42 C ATOM 167 C ALA A 13 -6.773 -1.217 0.925 1.00 62.31 C ATOM 168 O ALA A 13 -5.866 -1.855 1.458 1.00 22.21 O ATOM 169 CB ALA A 13 -9.023 -1.823 1.944 1.00 12.15 C ATOM 0 H ALA A 13 -9.217 0.181 0.335 1.00 24.03 H new ATOM 0 HA ALA A 13 -7.597 -0.456 2.735 1.00 74.42 H new ATOM 0 HB1 ALA A 13 -8.570 -2.683 2.438 1.00 12.15 H new ATOM 0 HB2 ALA A 13 -9.835 -1.437 2.560 1.00 12.15 H new ATOM 0 HB3 ALA A 13 -9.416 -2.127 0.974 1.00 12.15 H new ATOM 175 N GLY A 14 -6.810 -0.895 -0.359 1.00 65.02 N ATOM 176 CA GLY A 14 -5.741 -1.290 -1.261 1.00 64.53 C ATOM 177 C GLY A 14 -4.703 -0.174 -1.402 1.00 24.52 C ATOM 178 O GLY A 14 -3.813 -0.254 -2.247 1.00 43.22 O ATOM 0 H GLY A 14 -7.563 -0.365 -0.797 1.00 65.02 H new ATOM 0 HA2 GLY A 14 -5.260 -2.194 -0.887 1.00 64.53 H new ATOM 0 HA3 GLY A 14 -6.156 -1.531 -2.239 1.00 64.53 H new ATOM 182 N SER A 15 -4.853 0.839 -0.562 1.00 42.33 N ATOM 183 CA SER A 15 -3.939 1.969 -0.582 1.00 2.41 C ATOM 184 C SER A 15 -3.227 2.091 0.766 1.00 3.23 C ATOM 185 O SER A 15 -2.647 3.131 1.074 1.00 2.44 O ATOM 186 CB SER A 15 -4.678 3.268 -0.912 1.00 12.32 C ATOM 187 OG SER A 15 -4.805 3.469 -2.317 1.00 13.41 O ATOM 0 H SER A 15 -5.593 0.901 0.137 1.00 42.33 H new ATOM 0 HA SER A 15 -3.198 1.796 -1.362 1.00 2.41 H new ATOM 0 HB2 SER A 15 -5.669 3.247 -0.458 1.00 12.32 H new ATOM 0 HB3 SER A 15 -4.144 4.110 -0.472 1.00 12.32 H new ATOM 0 HG SER A 15 -5.284 4.307 -2.486 1.00 13.41 H new ATOM 193 N LYS A 16 -3.293 1.013 1.533 1.00 50.14 N ATOM 194 CA LYS A 16 -2.662 0.987 2.842 1.00 14.51 C ATOM 195 C LYS A 16 -1.144 1.086 2.673 1.00 11.43 C ATOM 196 O LYS A 16 -0.478 1.798 3.422 1.00 73.15 O ATOM 197 CB LYS A 16 -3.113 -0.244 3.629 1.00 31.53 C ATOM 198 CG LYS A 16 -4.081 0.145 4.749 1.00 53.33 C ATOM 199 CD LYS A 16 -3.339 0.822 5.904 1.00 72.41 C ATOM 200 CE LYS A 16 -4.036 0.548 7.238 1.00 52.13 C ATOM 201 NZ LYS A 16 -4.215 -0.907 7.442 1.00 11.44 N ATOM 0 H LYS A 16 -3.773 0.151 1.274 1.00 50.14 H new ATOM 0 HA LYS A 16 -2.975 1.848 3.433 1.00 14.51 H new ATOM 0 HB2 LYS A 16 -3.596 -0.953 2.956 1.00 31.53 H new ATOM 0 HB3 LYS A 16 -2.244 -0.747 4.053 1.00 31.53 H new ATOM 0 HG2 LYS A 16 -4.844 0.818 4.358 1.00 53.33 H new ATOM 0 HG3 LYS A 16 -4.596 -0.743 5.114 1.00 53.33 H new ATOM 0 HD2 LYS A 16 -2.312 0.458 5.944 1.00 72.41 H new ATOM 0 HD3 LYS A 16 -3.290 1.897 5.729 1.00 72.41 H new ATOM 0 HE2 LYS A 16 -3.447 0.966 8.055 1.00 52.13 H new ATOM 0 HE3 LYS A 16 -5.006 1.046 7.257 1.00 52.13 H new ATOM 0 HZ1 LYS A 16 -4.162 -1.124 8.458 1.00 11.44 H new ATOM 0 HZ2 LYS A 16 -5.143 -1.198 7.074 1.00 11.44 H new ATOM 0 HZ3 LYS A 16 -3.466 -1.423 6.938 1.00 11.44 H new ATOM 214 N LYS A 17 -0.642 0.362 1.684 1.00 1.43 N ATOM 215 CA LYS A 17 0.784 0.360 1.406 1.00 73.31 C ATOM 216 C LYS A 17 1.006 0.427 -0.106 1.00 31.44 C ATOM 217 O LYS A 17 0.051 0.383 -0.879 1.00 24.01 O ATOM 218 CB LYS A 17 1.458 -0.841 2.075 1.00 31.13 C ATOM 219 CG LYS A 17 2.031 -0.458 3.441 1.00 24.13 C ATOM 220 CD LYS A 17 2.830 -1.615 4.044 1.00 25.32 C ATOM 221 CE LYS A 17 2.485 -1.808 5.522 1.00 21.42 C ATOM 222 NZ LYS A 17 2.531 -3.243 5.882 1.00 4.14 N ATOM 0 H LYS A 17 -1.198 -0.228 1.065 1.00 1.43 H new ATOM 0 HA LYS A 17 1.257 1.243 1.836 1.00 73.31 H new ATOM 0 HB2 LYS A 17 0.736 -1.649 2.193 1.00 31.13 H new ATOM 0 HB3 LYS A 17 2.256 -1.218 1.435 1.00 31.13 H new ATOM 0 HG2 LYS A 17 2.673 0.417 3.338 1.00 24.13 H new ATOM 0 HG3 LYS A 17 1.220 -0.181 4.115 1.00 24.13 H new ATOM 0 HD2 LYS A 17 2.619 -2.533 3.495 1.00 25.32 H new ATOM 0 HD3 LYS A 17 3.897 -1.419 3.939 1.00 25.32 H new ATOM 0 HE2 LYS A 17 3.187 -1.249 6.141 1.00 21.42 H new ATOM 0 HE3 LYS A 17 1.492 -1.408 5.725 1.00 21.42 H new ATOM 0 HZ1 LYS A 17 2.294 -3.356 6.888 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 1.844 -3.768 5.304 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 3.487 -3.614 5.707 1.00 4.14 H new HETATM 235 C1 ACA A 18 7.175 -2.443 -3.351 1.00 32.13 C HETATM 236 O1 ACA A 18 8.048 -2.480 -2.485 1.00 35.22 O HETATM 237 C2 ACA A 18 5.955 -2.239 -2.539 1.00 21.20 C HETATM 238 C3 ACA A 18 6.091 -0.986 -1.673 1.00 44.33 C HETATM 239 C4 ACA A 18 4.733 -0.556 -1.113 1.00 61.24 C HETATM 240 C5 ACA A 18 3.689 -0.450 -2.226 1.00 71.32 C HETATM 241 C6 ACA A 18 2.631 0.602 -1.888 1.00 55.44 C HETATM 242 N6 ACA A 18 2.272 0.529 -0.482 1.00 3.12 N HETATM 0 H62 ACA A 18 3.011 1.597 -2.121 1.00 55.44 H new HETATM 0 H61 ACA A 18 1.745 0.447 -2.504 1.00 55.44 H new HETATM 0 H52 ACA A 18 4.178 -0.190 -3.165 1.00 71.32 H new HETATM 0 H51 ACA A 18 3.210 -1.418 -2.374 1.00 71.32 H new HETATM 0 H42 ACA A 18 4.400 -1.275 -0.365 1.00 61.24 H new HETATM 0 H41 ACA A 18 4.831 0.406 -0.609 1.00 61.24 H new HETATM 0 H32 ACA A 18 6.782 -1.180 -0.852 1.00 44.33 H new HETATM 0 H31 ACA A 18 6.518 -0.176 -2.264 1.00 44.33 H new HETATM 0 H22 ACA A 18 5.088 -2.144 -3.193 1.00 21.20 H new HETATM 0 H21 ACA A 18 5.783 -3.109 -1.905 1.00 21.20 H new ATOM 254 N LYS A 19 7.003 -3.370 -4.282 1.00 2.43 N ATOM 255 CA LYS A 19 7.866 -4.536 -4.347 1.00 10.23 C ATOM 256 C LYS A 19 8.975 -4.287 -5.371 1.00 55.42 C ATOM 257 O LYS A 19 10.156 -4.291 -5.025 1.00 1.41 O ATOM 258 CB LYS A 19 7.045 -5.796 -4.625 1.00 32.12 C ATOM 259 CG LYS A 19 6.496 -6.391 -3.325 1.00 3.35 C ATOM 260 CD LYS A 19 5.149 -7.076 -3.562 1.00 0.33 C ATOM 261 CE LYS A 19 4.722 -7.884 -2.335 1.00 42.32 C ATOM 262 NZ LYS A 19 5.225 -7.250 -1.096 1.00 12.11 N ATOM 0 HA LYS A 19 8.350 -4.705 -3.385 1.00 10.23 H new ATOM 0 HB2 LYS A 19 6.220 -5.556 -5.296 1.00 32.12 H new ATOM 0 HB3 LYS A 19 7.666 -6.534 -5.133 1.00 32.12 H new ATOM 0 HG2 LYS A 19 7.208 -7.111 -2.921 1.00 3.35 H new ATOM 0 HG3 LYS A 19 6.382 -5.603 -2.580 1.00 3.35 H new ATOM 0 HD2 LYS A 19 4.391 -6.327 -3.790 1.00 0.33 H new ATOM 0 HD3 LYS A 19 5.219 -7.733 -4.429 1.00 0.33 H new ATOM 0 HE2 LYS A 19 3.635 -7.954 -2.299 1.00 42.32 H new ATOM 0 HE3 LYS A 19 5.105 -8.902 -2.411 1.00 42.32 H new ATOM 0 HZ1 LYS A 19 4.740 -7.662 -0.274 1.00 12.11 H new ATOM 0 HZ2 LYS A 19 6.248 -7.415 -1.012 1.00 12.11 H new ATOM 0 HZ3 LYS A 19 5.041 -6.227 -1.130 1.00 12.11 H new ATOM 275 N ASN A 20 8.557 -4.076 -6.610 1.00 13.33 N ATOM 276 CA ASN A 20 9.501 -3.827 -7.687 1.00 71.12 C ATOM 277 C ASN A 20 9.795 -2.327 -7.763 1.00 32.43 C ATOM 278 O ASN A 20 8.933 -1.505 -7.457 1.00 61.12 O ATOM 279 CB ASN A 20 8.926 -4.265 -9.035 1.00 53.22 C ATOM 280 CG ASN A 20 9.781 -5.367 -9.662 1.00 14.45 C ATOM 281 OD1 ASN A 20 9.597 -6.548 -9.417 1.00 4.34 O ATOM 282 ND2 ASN A 20 10.725 -4.918 -10.485 1.00 13.20 N ATOM 0 H ASN A 20 7.577 -4.072 -6.893 1.00 13.33 H new ATOM 0 HA ASN A 20 10.408 -4.396 -7.480 1.00 71.12 H new ATOM 0 HB2 ASN A 20 7.906 -4.624 -8.900 1.00 53.22 H new ATOM 0 HB3 ASN A 20 8.877 -3.410 -9.709 1.00 53.22 H new ATOM 0 HD21 ASN A 20 11.348 -5.576 -10.954 1.00 13.20 H new ATOM 0 HD22 ASN A 20 10.826 -3.916 -10.647 1.00 13.20 H new ATOM 289 N GLU A 21 11.017 -2.017 -8.172 1.00 5.02 N ATOM 290 CA GLU A 21 11.436 -0.631 -8.292 1.00 2.43 C ATOM 291 C GLU A 21 10.666 0.061 -9.421 1.00 71.33 C ATOM 292 O GLU A 21 10.685 1.286 -9.529 1.00 23.34 O ATOM 293 CB GLU A 21 12.945 -0.531 -8.517 1.00 13.13 C ATOM 294 CG GLU A 21 13.262 0.310 -9.756 1.00 23.13 C ATOM 295 CD GLU A 21 14.768 0.354 -10.019 1.00 62.30 C ATOM 296 OE1 GLU A 21 15.475 1.189 -9.435 1.00 44.50 O ATOM 297 OE2 GLU A 21 15.200 -0.520 -10.862 1.00 13.21 O ATOM 0 H GLU A 21 11.730 -2.702 -8.424 1.00 5.02 H new ATOM 0 HA GLU A 21 11.207 -0.121 -7.356 1.00 2.43 H new ATOM 0 HB2 GLU A 21 13.418 -0.087 -7.641 1.00 13.13 H new ATOM 0 HB3 GLU A 21 13.366 -1.530 -8.634 1.00 13.13 H new ATOM 0 HG2 GLU A 21 12.750 -0.107 -10.623 1.00 23.13 H new ATOM 0 HG3 GLU A 21 12.884 1.323 -9.619 1.00 23.13 H new ATOM 305 N GLN A 22 10.010 -0.756 -10.232 1.00 44.31 N ATOM 306 CA GLN A 22 9.236 -0.237 -11.348 1.00 33.33 C ATOM 307 C GLN A 22 8.179 0.750 -10.848 1.00 25.12 C ATOM 308 O GLN A 22 7.786 1.663 -11.573 1.00 74.02 O ATOM 309 CB GLN A 22 8.591 -1.375 -12.142 1.00 53.21 C ATOM 310 CG GLN A 22 9.557 -2.552 -12.297 1.00 63.52 C ATOM 311 CD GLN A 22 9.649 -2.997 -13.758 1.00 72.24 C ATOM 312 OE1 GLN A 22 9.532 -2.210 -14.682 1.00 41.04 O ATOM 313 NE2 GLN A 22 9.864 -4.300 -13.913 1.00 15.24 N ATOM 0 H GLN A 22 9.998 -1.772 -10.139 1.00 44.31 H new ATOM 0 HA GLN A 22 9.912 0.294 -12.019 1.00 33.33 H new ATOM 0 HB2 GLN A 22 7.685 -1.708 -11.636 1.00 53.21 H new ATOM 0 HB3 GLN A 22 8.292 -1.013 -13.126 1.00 53.21 H new ATOM 0 HG2 GLN A 22 10.545 -2.266 -11.937 1.00 63.52 H new ATOM 0 HG3 GLN A 22 9.222 -3.386 -11.680 1.00 63.52 H new ATOM 0 HE21 GLN A 22 9.952 -4.903 -13.095 1.00 15.24 H new ATOM 0 HE22 GLN A 22 9.941 -4.696 -14.850 1.00 15.24 H new ATOM 322 N GLU A 23 7.749 0.533 -9.614 1.00 72.01 N ATOM 323 CA GLU A 23 6.746 1.392 -9.009 1.00 24.50 C ATOM 324 C GLU A 23 7.316 2.793 -8.777 1.00 51.32 C ATOM 325 O GLU A 23 6.567 3.764 -8.681 1.00 61.10 O ATOM 326 CB GLU A 23 6.223 0.791 -7.703 1.00 11.24 C ATOM 327 CG GLU A 23 5.004 1.561 -7.194 1.00 22.11 C ATOM 328 CD GLU A 23 3.919 0.603 -6.694 1.00 45.25 C ATOM 329 OE1 GLU A 23 2.962 0.314 -7.427 1.00 43.33 O ATOM 330 OE2 GLU A 23 4.098 0.154 -5.499 1.00 72.30 O ATOM 0 H GLU A 23 8.077 -0.226 -9.016 1.00 72.01 H new ATOM 0 HA GLU A 23 5.904 1.472 -9.697 1.00 24.50 H new ATOM 0 HB2 GLU A 23 5.957 -0.254 -7.860 1.00 11.24 H new ATOM 0 HB3 GLU A 23 7.010 0.810 -6.949 1.00 11.24 H new ATOM 0 HG2 GLU A 23 5.303 2.230 -6.387 1.00 22.11 H new ATOM 0 HG3 GLU A 23 4.603 2.184 -7.993 1.00 22.11 H new ATOM 338 N LEU A 24 8.637 2.853 -8.695 1.00 40.12 N ATOM 339 CA LEU A 24 9.317 4.119 -8.477 1.00 13.04 C ATOM 340 C LEU A 24 8.791 5.153 -9.473 1.00 3.54 C ATOM 341 O LEU A 24 8.846 6.355 -9.213 1.00 34.15 O ATOM 342 CB LEU A 24 10.834 3.928 -8.531 1.00 12.31 C ATOM 343 CG LEU A 24 11.449 3.112 -7.393 1.00 73.42 C ATOM 344 CD1 LEU A 24 12.736 3.765 -6.884 1.00 14.24 C ATOM 345 CD2 LEU A 24 10.436 2.890 -6.268 1.00 13.42 C ATOM 0 H LEU A 24 9.255 2.045 -8.776 1.00 40.12 H new ATOM 0 HA LEU A 24 9.103 4.500 -7.479 1.00 13.04 H new ATOM 0 HB2 LEU A 24 11.086 3.445 -9.475 1.00 12.31 H new ATOM 0 HB3 LEU A 24 11.304 4.912 -8.541 1.00 12.31 H new ATOM 0 HG LEU A 24 11.718 2.130 -7.783 1.00 73.42 H new ATOM 0 HD11 LEU A 24 13.153 3.165 -6.075 1.00 14.24 H new ATOM 0 HD12 LEU A 24 13.458 3.829 -7.698 1.00 14.24 H new ATOM 0 HD13 LEU A 24 12.515 4.767 -6.516 1.00 14.24 H new ATOM 0 HD21 LEU A 24 10.899 2.307 -5.472 1.00 13.42 H new ATOM 0 HD22 LEU A 24 10.114 3.854 -5.873 1.00 13.42 H new ATOM 0 HD23 LEU A 24 9.572 2.351 -6.657 1.00 13.42 H new ATOM 357 N LEU A 25 8.292 4.650 -10.593 1.00 62.24 N ATOM 358 CA LEU A 25 7.755 5.516 -11.629 1.00 42.44 C ATOM 359 C LEU A 25 6.400 6.064 -11.178 1.00 3.34 C ATOM 360 O LEU A 25 6.094 7.234 -11.403 1.00 44.33 O ATOM 361 CB LEU A 25 7.708 4.781 -12.970 1.00 31.51 C ATOM 362 CG LEU A 25 8.015 5.624 -14.208 1.00 15.51 C ATOM 363 CD1 LEU A 25 9.070 4.945 -15.085 1.00 20.45 C ATOM 364 CD2 LEU A 25 6.739 5.939 -14.989 1.00 24.02 C ATOM 0 H LEU A 25 8.248 3.653 -10.806 1.00 62.24 H new ATOM 0 HA LEU A 25 8.409 6.374 -11.786 1.00 42.44 H new ATOM 0 HB2 LEU A 25 8.417 3.954 -12.933 1.00 31.51 H new ATOM 0 HB3 LEU A 25 6.716 4.346 -13.088 1.00 31.51 H new ATOM 0 HG LEU A 25 8.432 6.575 -13.878 1.00 15.51 H new ATOM 0 HD11 LEU A 25 9.270 5.565 -15.959 1.00 20.45 H new ATOM 0 HD12 LEU A 25 9.989 4.815 -14.514 1.00 20.45 H new ATOM 0 HD13 LEU A 25 8.703 3.971 -15.408 1.00 20.45 H new ATOM 0 HD21 LEU A 25 6.987 6.540 -15.864 1.00 24.02 H new ATOM 0 HD22 LEU A 25 6.269 5.009 -15.308 1.00 24.02 H new ATOM 0 HD23 LEU A 25 6.050 6.494 -14.352 1.00 24.02 H new ATOM 376 N GLU A 26 5.623 5.193 -10.552 1.00 14.24 N ATOM 377 CA GLU A 26 4.308 5.575 -10.069 1.00 11.24 C ATOM 378 C GLU A 26 4.430 6.368 -8.767 1.00 3.21 C ATOM 379 O GLU A 26 3.542 7.147 -8.424 1.00 11.11 O ATOM 380 CB GLU A 26 3.415 4.346 -9.881 1.00 23.40 C ATOM 381 CG GLU A 26 2.061 4.542 -10.567 1.00 61.00 C ATOM 382 CD GLU A 26 0.929 3.947 -9.726 1.00 52.11 C ATOM 383 OE1 GLU A 26 0.197 4.692 -9.058 1.00 71.50 O ATOM 384 OE2 GLU A 26 0.823 2.663 -9.785 1.00 13.53 O ATOM 0 H GLU A 26 5.879 4.223 -10.368 1.00 14.24 H new ATOM 0 HA GLU A 26 3.839 6.214 -10.817 1.00 11.24 H new ATOM 0 HB2 GLU A 26 3.910 3.466 -10.291 1.00 23.40 H new ATOM 0 HB3 GLU A 26 3.264 4.161 -8.817 1.00 23.40 H new ATOM 0 HG2 GLU A 26 1.880 5.605 -10.726 1.00 61.00 H new ATOM 0 HG3 GLU A 26 2.075 4.070 -11.550 1.00 61.00 H new ATOM 392 N LEU A 27 5.538 6.144 -8.076 1.00 34.33 N ATOM 393 CA LEU A 27 5.789 6.828 -6.819 1.00 32.42 C ATOM 394 C LEU A 27 5.764 8.339 -7.053 1.00 61.02 C ATOM 395 O LEU A 27 5.089 9.072 -6.330 1.00 11.23 O ATOM 396 CB LEU A 27 7.087 6.325 -6.184 1.00 2.12 C ATOM 397 CG LEU A 27 7.053 6.108 -4.670 1.00 34.23 C ATOM 398 CD1 LEU A 27 6.712 7.407 -3.938 1.00 63.30 C ATOM 399 CD2 LEU A 27 6.096 4.973 -4.300 1.00 12.34 C ATOM 0 H LEU A 27 6.273 5.498 -8.363 1.00 34.33 H new ATOM 0 HA LEU A 27 5.002 6.603 -6.099 1.00 32.42 H new ATOM 0 HB2 LEU A 27 7.360 5.383 -6.660 1.00 2.12 H new ATOM 0 HB3 LEU A 27 7.879 7.038 -6.411 1.00 2.12 H new ATOM 0 HG LEU A 27 8.049 5.807 -4.345 1.00 34.23 H new ATOM 0 HD11 LEU A 27 6.694 7.225 -2.863 1.00 63.30 H new ATOM 0 HD12 LEU A 27 7.465 8.162 -4.166 1.00 63.30 H new ATOM 0 HD13 LEU A 27 5.733 7.761 -4.262 1.00 63.30 H new ATOM 0 HD21 LEU A 27 6.091 4.840 -3.218 1.00 12.34 H new ATOM 0 HD22 LEU A 27 5.090 5.220 -4.640 1.00 12.34 H new ATOM 0 HD23 LEU A 27 6.424 4.050 -4.778 1.00 12.34 H new ATOM 411 N ASP A 28 6.508 8.762 -8.065 1.00 24.30 N ATOM 412 CA ASP A 28 6.580 10.173 -8.402 1.00 65.20 C ATOM 413 C ASP A 28 5.328 10.570 -9.187 1.00 0.52 C ATOM 414 O ASP A 28 5.023 11.754 -9.319 1.00 21.53 O ATOM 415 CB ASP A 28 7.800 10.469 -9.276 1.00 2.21 C ATOM 416 CG ASP A 28 8.488 11.806 -8.995 1.00 52.25 C ATOM 417 OD1 ASP A 28 8.120 12.529 -8.057 1.00 63.14 O ATOM 418 OD2 ASP A 28 9.454 12.101 -9.797 1.00 53.33 O ATOM 0 H ASP A 28 7.066 8.152 -8.662 1.00 24.30 H new ATOM 0 HA ASP A 28 6.657 10.738 -7.473 1.00 65.20 H new ATOM 0 HB2 ASP A 28 8.527 9.668 -9.142 1.00 2.21 H new ATOM 0 HB3 ASP A 28 7.493 10.448 -10.322 1.00 2.21 H new ATOM 424 N LYS A 29 4.638 9.556 -9.690 1.00 1.22 N ATOM 425 CA LYS A 29 3.426 9.784 -10.459 1.00 40.24 C ATOM 426 C LYS A 29 2.297 10.195 -9.513 1.00 22.11 C ATOM 427 O LYS A 29 1.512 11.089 -9.829 1.00 75.24 O ATOM 428 CB LYS A 29 3.096 8.559 -11.315 1.00 52.45 C ATOM 429 CG LYS A 29 2.213 8.942 -12.504 1.00 51.22 C ATOM 430 CD LYS A 29 0.745 9.040 -12.086 1.00 1.44 C ATOM 431 CE LYS A 29 -0.170 8.435 -13.153 1.00 23.04 C ATOM 432 NZ LYS A 29 -1.460 8.021 -12.556 1.00 0.14 N ATOM 0 H LYS A 29 4.895 8.575 -9.580 1.00 1.22 H new ATOM 0 HA LYS A 29 3.569 10.605 -11.161 1.00 40.24 H new ATOM 0 HB2 LYS A 29 4.018 8.103 -11.675 1.00 52.45 H new ATOM 0 HB3 LYS A 29 2.588 7.812 -10.706 1.00 52.45 H new ATOM 0 HG2 LYS A 29 2.543 9.897 -12.914 1.00 51.22 H new ATOM 0 HG3 LYS A 29 2.321 8.201 -13.296 1.00 51.22 H new ATOM 0 HD2 LYS A 29 0.597 8.521 -11.139 1.00 1.44 H new ATOM 0 HD3 LYS A 29 0.478 10.084 -11.923 1.00 1.44 H new ATOM 0 HE2 LYS A 29 -0.346 9.163 -13.945 1.00 23.04 H new ATOM 0 HE3 LYS A 29 0.317 7.575 -13.613 1.00 23.04 H new ATOM 0 HZ1 LYS A 29 -2.069 7.613 -13.294 1.00 0.14 H new ATOM 0 HZ2 LYS A 29 -1.288 7.310 -11.816 1.00 0.14 H new ATOM 0 HZ3 LYS A 29 -1.931 8.849 -12.138 1.00 0.14 H new ATOM 445 N TRP A 30 2.249 9.524 -8.372 1.00 14.44 N ATOM 446 CA TRP A 30 1.228 9.808 -7.379 1.00 74.11 C ATOM 447 C TRP A 30 1.728 10.959 -6.503 1.00 74.42 C ATOM 448 O TRP A 30 0.982 11.892 -6.212 1.00 31.10 O ATOM 449 CB TRP A 30 0.881 8.553 -6.575 1.00 45.03 C ATOM 450 CG TRP A 30 1.897 8.211 -5.483 1.00 64.11 C ATOM 451 CD1 TRP A 30 2.820 7.241 -5.490 1.00 14.13 C ATOM 452 CD2 TRP A 30 2.055 8.883 -4.216 1.00 63.45 C ATOM 453 NE1 TRP A 30 3.559 7.238 -4.325 1.00 33.41 N ATOM 454 CE2 TRP A 30 3.080 8.268 -3.526 1.00 21.50 C ATOM 455 CE3 TRP A 30 1.356 9.975 -3.670 1.00 3.33 C ATOM 456 CZ2 TRP A 30 3.497 8.673 -2.252 1.00 2.12 C ATOM 457 CZ3 TRP A 30 1.785 10.367 -2.397 1.00 53.51 C ATOM 458 CH2 TRP A 30 2.815 9.758 -1.689 1.00 4.40 C ATOM 0 H TRP A 30 2.901 8.784 -8.113 1.00 14.44 H new ATOM 0 HA TRP A 30 0.298 10.113 -7.859 1.00 74.11 H new ATOM 0 HB2 TRP A 30 -0.098 8.688 -6.116 1.00 45.03 H new ATOM 0 HB3 TRP A 30 0.799 7.708 -7.258 1.00 45.03 H new ATOM 0 HD1 TRP A 30 2.967 6.548 -6.305 1.00 14.13 H new ATOM 0 HE1 TRP A 30 4.318 6.597 -4.093 1.00 33.41 H new ATOM 0 HE3 TRP A 30 0.552 10.472 -4.192 1.00 3.33 H new ATOM 0 HZ2 TRP A 30 4.302 8.175 -1.732 1.00 2.12 H new ATOM 0 HZ3 TRP A 30 1.281 11.201 -1.932 1.00 53.51 H new ATOM 0 HH2 TRP A 30 3.088 10.121 -0.709 1.00 4.40 H new ATOM 469 N ALA A 31 2.989 10.855 -6.107 1.00 2.02 N ATOM 470 CA ALA A 31 3.597 11.875 -5.271 1.00 43.12 C ATOM 471 C ALA A 31 3.473 13.235 -5.962 1.00 53.10 C ATOM 472 O ALA A 31 3.539 14.275 -5.309 1.00 51.04 O ATOM 473 CB ALA A 31 5.051 11.498 -4.982 1.00 53.33 C ATOM 0 H ALA A 31 3.605 10.080 -6.350 1.00 2.02 H new ATOM 0 HA ALA A 31 3.082 11.944 -4.313 1.00 43.12 H new ATOM 0 HB1 ALA A 31 5.508 12.263 -4.355 1.00 53.33 H new ATOM 0 HB2 ALA A 31 5.082 10.539 -4.465 1.00 53.33 H new ATOM 0 HB3 ALA A 31 5.601 11.423 -5.920 1.00 53.33 H new ATOM 479 N SER A 32 3.297 13.182 -7.273 1.00 1.45 N ATOM 480 CA SER A 32 3.164 14.397 -8.060 1.00 71.25 C ATOM 481 C SER A 32 2.018 15.251 -7.513 1.00 41.30 C ATOM 482 O SER A 32 2.045 16.475 -7.623 1.00 44.11 O ATOM 483 CB SER A 32 2.928 14.074 -9.536 1.00 1.51 C ATOM 484 OG SER A 32 3.539 15.031 -10.397 1.00 54.33 O ATOM 0 H SER A 32 3.243 12.317 -7.811 1.00 1.45 H new ATOM 0 HA SER A 32 4.095 14.958 -7.984 1.00 71.25 H new ATOM 0 HB2 SER A 32 3.323 13.083 -9.758 1.00 1.51 H new ATOM 0 HB3 SER A 32 1.856 14.041 -9.733 1.00 1.51 H new ATOM 0 HG SER A 32 3.367 14.788 -11.331 1.00 54.33 H new ATOM 490 N LEU A 33 1.039 14.571 -6.936 1.00 20.22 N ATOM 491 CA LEU A 33 -0.115 15.252 -6.373 1.00 34.42 C ATOM 492 C LEU A 33 0.360 16.440 -5.534 1.00 23.01 C ATOM 493 O LEU A 33 -0.355 17.431 -5.396 1.00 22.30 O ATOM 494 CB LEU A 33 -0.994 14.266 -5.600 1.00 51.22 C ATOM 495 CG LEU A 33 -0.901 14.336 -4.075 1.00 75.23 C ATOM 496 CD1 LEU A 33 -2.117 13.679 -3.419 1.00 0.52 C ATOM 497 CD2 LEU A 33 0.415 13.731 -3.578 1.00 44.40 C ATOM 0 H LEU A 33 1.021 13.555 -6.846 1.00 20.22 H new ATOM 0 HA LEU A 33 -0.746 15.653 -7.166 1.00 34.42 H new ATOM 0 HB2 LEU A 33 -2.032 14.432 -5.889 1.00 51.22 H new ATOM 0 HB3 LEU A 33 -0.734 13.255 -5.914 1.00 51.22 H new ATOM 0 HG LEU A 33 -0.906 15.386 -3.781 1.00 75.23 H new ATOM 0 HD11 LEU A 33 -2.025 13.743 -2.335 1.00 0.52 H new ATOM 0 HD12 LEU A 33 -3.024 14.193 -3.737 1.00 0.52 H new ATOM 0 HD13 LEU A 33 -2.170 12.632 -3.717 1.00 0.52 H new ATOM 0 HD21 LEU A 33 0.456 13.793 -2.491 1.00 44.40 H new ATOM 0 HD22 LEU A 33 0.474 12.687 -3.884 1.00 44.40 H new ATOM 0 HD23 LEU A 33 1.253 14.282 -4.005 1.00 44.40 H new ATOM 509 N TRP A 34 1.562 16.301 -4.997 1.00 74.41 N ATOM 510 CA TRP A 34 2.141 17.351 -4.176 1.00 70.43 C ATOM 511 C TRP A 34 2.504 18.521 -5.091 1.00 52.13 C ATOM 512 O TRP A 34 2.132 19.662 -4.823 1.00 0.30 O ATOM 513 CB TRP A 34 3.334 16.826 -3.374 1.00 24.00 C ATOM 514 CG TRP A 34 2.985 15.686 -2.414 1.00 12.52 C ATOM 515 CD1 TRP A 34 3.529 14.462 -2.355 1.00 42.43 C ATOM 516 CD2 TRP A 34 1.988 15.714 -1.372 1.00 64.15 C ATOM 517 NE1 TRP A 34 2.957 13.703 -1.355 1.00 21.34 N ATOM 518 CE2 TRP A 34 1.990 14.489 -0.738 1.00 24.43 C ATOM 519 CE3 TRP A 34 1.113 16.742 -0.977 1.00 35.44 C ATOM 520 CZ2 TRP A 34 1.137 14.175 0.328 1.00 51.54 C ATOM 521 CZ3 TRP A 34 0.267 16.412 0.089 1.00 62.12 C ATOM 522 CH2 TRP A 34 0.256 15.184 0.738 1.00 14.11 C ATOM 0 H TRP A 34 2.152 15.477 -5.114 1.00 74.41 H new ATOM 0 HA TRP A 34 1.423 17.700 -3.434 1.00 70.43 H new ATOM 0 HB2 TRP A 34 4.101 16.482 -4.067 1.00 24.00 H new ATOM 0 HB3 TRP A 34 3.766 17.648 -2.804 1.00 24.00 H new ATOM 0 HD1 TRP A 34 4.316 14.114 -3.008 1.00 42.43 H new ATOM 0 HE1 TRP A 34 3.199 12.742 -1.113 1.00 21.34 H new ATOM 0 HE3 TRP A 34 1.095 17.709 -1.458 1.00 35.44 H new ATOM 0 HZ2 TRP A 34 1.158 13.208 0.808 1.00 51.54 H new ATOM 0 HZ3 TRP A 34 -0.426 17.166 0.431 1.00 62.12 H new ATOM 0 HH2 TRP A 34 -0.428 15.008 1.555 1.00 14.11 H new ATOM 533 N ASN A 35 3.228 18.197 -6.153 1.00 1.40 N ATOM 534 CA ASN A 35 3.645 19.207 -7.110 1.00 53.45 C ATOM 535 C ASN A 35 4.224 18.521 -8.349 1.00 44.44 C ATOM 536 O ASN A 35 3.589 18.497 -9.402 1.00 1.22 O ATOM 537 CB ASN A 35 4.731 20.110 -6.519 1.00 13.21 C ATOM 538 CG ASN A 35 5.332 19.490 -5.256 1.00 60.21 C ATOM 539 OD1 ASN A 35 5.388 20.100 -4.201 1.00 31.22 O ATOM 540 ND2 ASN A 35 5.778 18.248 -5.422 1.00 5.13 N ATOM 0 H ASN A 35 3.536 17.249 -6.371 1.00 1.40 H new ATOM 0 HA ASN A 35 2.774 19.810 -7.366 1.00 53.45 H new ATOM 0 HB2 ASN A 35 5.516 20.272 -7.258 1.00 13.21 H new ATOM 0 HB3 ASN A 35 4.308 21.087 -6.283 1.00 13.21 H new ATOM 0 HD21 ASN A 35 6.198 17.748 -4.638 1.00 5.13 H new ATOM 0 HD22 ASN A 35 5.700 17.796 -6.333 1.00 5.13 H new TER 547 ASN A 35