USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 358 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 1 SER N :NH3+ 150:sc=2.77e-05 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00299 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= -1.51 (180deg=-1.66) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0584) USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= 0.445 (180deg=-0.00093) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0132) USER MOD Single : A 31 SER OG : rot 67:sc= 1.33 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.0127 X(o=-0.013,f=-0.38) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.947 -6.555 26.563 1.00 11.03 N ATOM 2 CA SER A 1 11.319 -6.256 25.168 1.00 1.13 C ATOM 3 C SER A 1 12.088 -4.942 25.084 1.00 74.14 C ATOM 4 O SER A 1 11.519 -3.864 25.247 1.00 43.33 O ATOM 5 CB SER A 1 10.066 -6.193 24.296 1.00 72.54 C ATOM 6 OG SER A 1 9.371 -7.428 24.328 1.00 2.04 O ATOM 0 H1 SER A 1 10.061 -7.100 26.577 1.00 11.03 H new ATOM 0 H2 SER A 1 11.702 -7.111 27.012 1.00 11.03 H new ATOM 0 H3 SER A 1 10.815 -5.665 27.085 1.00 11.03 H new ATOM 0 HA SER A 1 11.966 -7.054 24.803 1.00 1.13 H new ATOM 0 HB2 SER A 1 9.413 -5.393 24.646 1.00 72.54 H new ATOM 0 HB3 SER A 1 10.343 -5.952 23.270 1.00 72.54 H new ATOM 0 HG SER A 1 8.571 -7.368 23.765 1.00 2.04 H new ATOM 14 N SER A 2 13.389 -5.038 24.846 1.00 5.52 N ATOM 15 CA SER A 2 14.227 -3.861 24.689 1.00 34.21 C ATOM 16 C SER A 2 14.451 -3.583 23.206 1.00 21.32 C ATOM 17 O SER A 2 14.413 -4.504 22.389 1.00 4.05 O ATOM 18 CB SER A 2 15.560 -4.069 25.404 1.00 21.41 C ATOM 19 OG SER A 2 15.349 -4.518 26.733 1.00 10.51 O ATOM 0 H SER A 2 13.887 -5.924 24.757 1.00 5.52 H new ATOM 0 HA SER A 2 13.728 -3.001 25.135 1.00 34.21 H new ATOM 0 HB2 SER A 2 16.161 -4.797 24.860 1.00 21.41 H new ATOM 0 HB3 SER A 2 16.123 -3.135 25.415 1.00 21.41 H new ATOM 0 HG SER A 2 16.214 -4.648 27.176 1.00 10.51 H new ATOM 25 N LEU A 3 14.670 -2.323 22.858 1.00 70.02 N ATOM 26 CA LEU A 3 14.829 -1.941 21.463 1.00 64.33 C ATOM 27 C LEU A 3 16.299 -1.952 21.059 1.00 65.13 C ATOM 28 O LEU A 3 16.652 -2.432 19.982 1.00 31.34 O ATOM 29 CB LEU A 3 14.231 -0.551 21.227 1.00 30.34 C ATOM 30 CG LEU A 3 12.753 -0.410 21.595 1.00 71.30 C ATOM 31 CD1 LEU A 3 12.293 1.028 21.407 1.00 64.12 C ATOM 32 CD2 LEU A 3 11.904 -1.355 20.759 1.00 50.34 C ATOM 0 H LEU A 3 14.741 -1.550 23.520 1.00 70.02 H new ATOM 0 HA LEU A 3 14.299 -2.668 20.848 1.00 64.33 H new ATOM 0 HB2 LEU A 3 14.804 0.176 21.802 1.00 30.34 H new ATOM 0 HB3 LEU A 3 14.354 -0.293 20.175 1.00 30.34 H new ATOM 0 HG LEU A 3 12.632 -0.676 22.645 1.00 71.30 H new ATOM 0 HD11 LEU A 3 11.239 1.111 21.673 1.00 64.12 H new ATOM 0 HD12 LEU A 3 12.882 1.685 22.047 1.00 64.12 H new ATOM 0 HD13 LEU A 3 12.428 1.320 20.366 1.00 64.12 H new ATOM 0 HD21 LEU A 3 10.855 -1.242 21.034 1.00 50.34 H new ATOM 0 HD22 LEU A 3 12.030 -1.119 19.702 1.00 50.34 H new ATOM 0 HD23 LEU A 3 12.218 -2.383 20.941 1.00 50.34 H new ATOM 44 N LEU A 4 17.146 -1.432 21.943 1.00 33.54 N ATOM 45 CA LEU A 4 18.573 -1.291 21.669 1.00 23.44 C ATOM 46 C LEU A 4 19.257 -0.750 22.919 1.00 4.33 C ATOM 47 O LEU A 4 18.598 -0.548 23.937 1.00 33.14 O ATOM 48 CB LEU A 4 18.787 -0.328 20.489 1.00 13.25 C ATOM 49 CG LEU A 4 20.195 -0.304 19.890 1.00 53.53 C ATOM 50 CD1 LEU A 4 20.535 -1.647 19.260 1.00 42.33 C ATOM 51 CD2 LEU A 4 20.317 0.816 18.867 1.00 13.04 C ATOM 0 H LEU A 4 16.865 -1.098 22.865 1.00 33.54 H new ATOM 0 HA LEU A 4 18.999 -2.259 21.406 1.00 23.44 H new ATOM 0 HB2 LEU A 4 18.082 -0.590 19.700 1.00 13.25 H new ATOM 0 HB3 LEU A 4 18.537 0.680 20.819 1.00 13.25 H new ATOM 0 HG LEU A 4 20.908 -0.117 20.693 1.00 53.53 H new ATOM 0 HD11 LEU A 4 21.540 -1.608 18.840 1.00 42.33 H new ATOM 0 HD12 LEU A 4 20.489 -2.427 20.020 1.00 42.33 H new ATOM 0 HD13 LEU A 4 19.820 -1.869 18.468 1.00 42.33 H new ATOM 0 HD21 LEU A 4 21.324 0.820 18.450 1.00 13.04 H new ATOM 0 HD22 LEU A 4 19.594 0.658 18.067 1.00 13.04 H new ATOM 0 HD23 LEU A 4 20.121 1.773 19.350 1.00 13.04 H new ATOM 63 N GLU A 5 20.561 -0.516 22.849 1.00 50.04 N ATOM 64 CA GLU A 5 21.280 0.120 23.947 1.00 34.21 C ATOM 65 C GLU A 5 20.754 1.541 24.164 1.00 53.53 C ATOM 66 O GLU A 5 20.621 2.009 25.296 1.00 14.31 O ATOM 67 CB GLU A 5 22.783 0.154 23.657 1.00 62.22 C ATOM 68 CG GLU A 5 23.138 0.883 22.369 1.00 71.54 C ATOM 69 CD GLU A 5 24.623 1.127 22.222 1.00 32.23 C ATOM 70 OE1 GLU A 5 25.142 2.047 22.885 1.00 34.00 O ATOM 71 OE2 GLU A 5 25.276 0.407 21.441 1.00 33.15 O ATOM 0 H GLU A 5 21.142 -0.756 22.046 1.00 50.04 H new ATOM 0 HA GLU A 5 21.116 -0.463 24.853 1.00 34.21 H new ATOM 0 HB2 GLU A 5 23.295 0.636 24.490 1.00 62.22 H new ATOM 0 HB3 GLU A 5 23.157 -0.868 23.601 1.00 62.22 H new ATOM 0 HG2 GLU A 5 22.785 0.300 21.518 1.00 71.54 H new ATOM 0 HG3 GLU A 5 22.613 1.838 22.341 1.00 71.54 H new ATOM 78 N LYS A 6 20.453 2.218 23.063 1.00 75.40 N ATOM 79 CA LYS A 6 19.873 3.549 23.112 1.00 35.23 C ATOM 80 C LYS A 6 18.380 3.434 23.408 1.00 71.50 C ATOM 81 O LYS A 6 17.782 4.309 24.036 1.00 15.33 O ATOM 82 CB LYS A 6 20.137 4.273 21.780 1.00 62.13 C ATOM 83 CG LYS A 6 19.676 5.725 21.732 1.00 41.11 C ATOM 84 CD LYS A 6 18.203 5.839 21.373 1.00 3.11 C ATOM 85 CE LYS A 6 17.753 7.284 21.316 1.00 43.23 C ATOM 86 NZ LYS A 6 16.312 7.391 20.975 1.00 60.20 N ATOM 0 H LYS A 6 20.603 1.861 22.119 1.00 75.40 H new ATOM 0 HA LYS A 6 20.332 4.136 23.907 1.00 35.23 H new ATOM 0 HB2 LYS A 6 21.206 4.240 21.572 1.00 62.13 H new ATOM 0 HB3 LYS A 6 19.640 3.723 20.981 1.00 62.13 H new ATOM 0 HG2 LYS A 6 19.851 6.194 22.700 1.00 41.11 H new ATOM 0 HG3 LYS A 6 20.272 6.271 21.001 1.00 41.11 H new ATOM 0 HD2 LYS A 6 18.025 5.364 20.408 1.00 3.11 H new ATOM 0 HD3 LYS A 6 17.606 5.300 22.109 1.00 3.11 H new ATOM 0 HE2 LYS A 6 17.937 7.762 22.278 1.00 43.23 H new ATOM 0 HE3 LYS A 6 18.344 7.822 20.575 1.00 43.23 H new ATOM 0 HZ1 LYS A 6 16.048 8.394 20.894 1.00 60.20 H new ATOM 0 HZ2 LYS A 6 16.133 6.912 20.070 1.00 60.20 H new ATOM 0 HZ3 LYS A 6 15.744 6.943 21.722 1.00 60.20 H new ATOM 100 N GLY A 7 17.794 2.326 22.977 1.00 63.00 N ATOM 101 CA GLY A 7 16.387 2.081 23.216 1.00 45.31 C ATOM 102 C GLY A 7 16.168 1.267 24.474 1.00 54.34 C ATOM 103 O GLY A 7 15.336 0.359 24.503 1.00 72.03 O ATOM 0 H GLY A 7 18.273 1.587 22.462 1.00 63.00 H new ATOM 0 HA2 GLY A 7 15.861 3.032 23.301 1.00 45.31 H new ATOM 0 HA3 GLY A 7 15.959 1.555 22.363 1.00 45.31 H new ATOM 107 N LEU A 8 16.931 1.592 25.510 1.00 2.42 N ATOM 108 CA LEU A 8 16.840 0.906 26.792 1.00 43.30 C ATOM 109 C LEU A 8 15.957 1.716 27.740 1.00 31.12 C ATOM 110 O LEU A 8 16.180 1.758 28.950 1.00 52.31 O ATOM 111 CB LEU A 8 18.248 0.720 27.375 1.00 1.35 C ATOM 112 CG LEU A 8 18.360 -0.252 28.554 1.00 11.02 C ATOM 113 CD1 LEU A 8 17.912 -1.646 28.142 1.00 43.50 C ATOM 114 CD2 LEU A 8 19.792 -0.281 29.076 1.00 73.21 C ATOM 0 H LEU A 8 17.628 2.336 25.485 1.00 2.42 H new ATOM 0 HA LEU A 8 16.391 -0.078 26.658 1.00 43.30 H new ATOM 0 HB2 LEU A 8 18.907 0.373 26.579 1.00 1.35 H new ATOM 0 HB3 LEU A 8 18.619 1.694 27.695 1.00 1.35 H new ATOM 0 HG LEU A 8 17.705 0.093 29.354 1.00 11.02 H new ATOM 0 HD11 LEU A 8 17.999 -2.322 28.992 1.00 43.50 H new ATOM 0 HD12 LEU A 8 16.874 -1.611 27.810 1.00 43.50 H new ATOM 0 HD13 LEU A 8 18.542 -2.005 27.328 1.00 43.50 H new ATOM 0 HD21 LEU A 8 19.860 -0.975 29.914 1.00 73.21 H new ATOM 0 HD22 LEU A 8 20.463 -0.606 28.281 1.00 73.21 H new ATOM 0 HD23 LEU A 8 20.079 0.717 29.408 1.00 73.21 H new ATOM 126 N ASP A 9 14.938 2.337 27.151 1.00 52.32 N ATOM 127 CA ASP A 9 14.003 3.206 27.865 1.00 30.42 C ATOM 128 C ASP A 9 13.470 2.540 29.129 1.00 60.52 C ATOM 129 O ASP A 9 13.603 3.076 30.231 1.00 3.24 O ATOM 130 CB ASP A 9 12.841 3.563 26.937 1.00 62.24 C ATOM 131 CG ASP A 9 11.807 4.442 27.608 1.00 40.44 C ATOM 132 OD1 ASP A 9 10.916 3.900 28.301 1.00 4.05 O ATOM 133 OD2 ASP A 9 11.872 5.676 27.431 1.00 51.32 O ATOM 0 H ASP A 9 14.735 2.251 26.155 1.00 52.32 H new ATOM 0 HA ASP A 9 14.535 4.108 28.166 1.00 30.42 H new ATOM 0 HB2 ASP A 9 13.229 4.073 26.055 1.00 62.24 H new ATOM 0 HB3 ASP A 9 12.363 2.647 26.590 1.00 62.24 H new ATOM 138 N GLY A 10 12.875 1.371 28.963 1.00 14.23 N ATOM 139 CA GLY A 10 12.338 0.653 30.093 1.00 31.12 C ATOM 140 C GLY A 10 10.835 0.524 30.022 1.00 43.20 C ATOM 141 O GLY A 10 10.320 -0.536 29.665 1.00 4.11 O ATOM 0 H GLY A 10 12.755 0.907 28.063 1.00 14.23 H new ATOM 0 HA2 GLY A 10 12.785 -0.340 30.137 1.00 31.12 H new ATOM 0 HA3 GLY A 10 12.614 1.167 31.013 1.00 31.12 H new ATOM 145 N ALA A 11 10.128 1.605 30.339 1.00 34.33 N ATOM 146 CA ALA A 11 8.671 1.570 30.372 1.00 40.30 C ATOM 147 C ALA A 11 8.064 2.967 30.446 1.00 22.02 C ATOM 148 O ALA A 11 6.924 3.122 30.879 1.00 30.01 O ATOM 149 CB ALA A 11 8.196 0.743 31.557 1.00 73.32 C ATOM 0 H ALA A 11 10.537 2.509 30.575 1.00 34.33 H new ATOM 0 HA ALA A 11 8.337 1.112 29.441 1.00 40.30 H new ATOM 0 HB1 ALA A 11 7.106 0.723 31.573 1.00 73.32 H new ATOM 0 HB2 ALA A 11 8.577 -0.274 31.467 1.00 73.32 H new ATOM 0 HB3 ALA A 11 8.564 1.187 32.482 1.00 73.32 H new ATOM 155 N LYS A 12 8.794 3.985 30.017 1.00 21.43 N ATOM 156 CA LYS A 12 8.244 5.340 30.039 1.00 23.25 C ATOM 157 C LYS A 12 7.999 5.846 28.622 1.00 62.42 C ATOM 158 O LYS A 12 7.193 6.756 28.411 1.00 11.40 O ATOM 159 CB LYS A 12 9.140 6.322 30.812 1.00 52.32 C ATOM 160 CG LYS A 12 10.579 6.398 30.325 1.00 41.32 C ATOM 161 CD LYS A 12 11.484 5.436 31.077 1.00 13.15 C ATOM 162 CE LYS A 12 11.569 5.795 32.550 1.00 72.44 C ATOM 163 NZ LYS A 12 12.559 4.954 33.273 1.00 25.24 N ATOM 0 H LYS A 12 9.745 3.908 29.657 1.00 21.43 H new ATOM 0 HA LYS A 12 7.292 5.287 30.566 1.00 23.25 H new ATOM 0 HB2 LYS A 12 8.699 7.317 30.752 1.00 52.32 H new ATOM 0 HB3 LYS A 12 9.143 6.037 31.864 1.00 52.32 H new ATOM 0 HG2 LYS A 12 10.614 6.171 29.259 1.00 41.32 H new ATOM 0 HG3 LYS A 12 10.950 7.416 30.447 1.00 41.32 H new ATOM 0 HD2 LYS A 12 11.106 4.419 30.970 1.00 13.15 H new ATOM 0 HD3 LYS A 12 12.482 5.454 30.638 1.00 13.15 H new ATOM 0 HE2 LYS A 12 11.843 6.845 32.652 1.00 72.44 H new ATOM 0 HE3 LYS A 12 10.588 5.675 33.009 1.00 72.44 H new ATOM 0 HZ1 LYS A 12 12.585 5.232 34.275 1.00 25.24 H new ATOM 0 HZ2 LYS A 12 12.285 3.954 33.199 1.00 25.24 H new ATOM 0 HZ3 LYS A 12 13.501 5.087 32.852 1.00 25.24 H new ATOM 177 N LYS A 13 8.703 5.247 27.664 1.00 1.04 N ATOM 178 CA LYS A 13 8.538 5.558 26.247 1.00 10.15 C ATOM 179 C LYS A 13 8.883 7.023 25.980 1.00 33.11 C ATOM 180 O LYS A 13 8.280 7.684 25.133 1.00 14.15 O ATOM 181 CB LYS A 13 7.107 5.230 25.792 1.00 2.52 C ATOM 182 CG LYS A 13 6.941 5.136 24.281 1.00 33.12 C ATOM 183 CD LYS A 13 7.896 4.119 23.678 1.00 35.53 C ATOM 184 CE LYS A 13 7.671 3.946 22.183 1.00 21.34 C ATOM 185 NZ LYS A 13 6.391 3.250 21.885 1.00 61.41 N ATOM 0 H LYS A 13 9.405 4.531 27.849 1.00 1.04 H new ATOM 0 HA LYS A 13 9.225 4.941 25.667 1.00 10.15 H new ATOM 0 HB2 LYS A 13 6.803 4.284 26.240 1.00 2.52 H new ATOM 0 HB3 LYS A 13 6.431 5.995 26.174 1.00 2.52 H new ATOM 0 HG2 LYS A 13 5.914 4.858 24.043 1.00 33.12 H new ATOM 0 HG3 LYS A 13 7.118 6.114 23.833 1.00 33.12 H new ATOM 0 HD2 LYS A 13 8.924 4.436 23.856 1.00 35.53 H new ATOM 0 HD3 LYS A 13 7.767 3.159 24.178 1.00 35.53 H new ATOM 0 HE2 LYS A 13 7.672 4.924 21.702 1.00 21.34 H new ATOM 0 HE3 LYS A 13 8.499 3.380 21.756 1.00 21.34 H new ATOM 0 HZ1 LYS A 13 6.342 3.033 20.869 1.00 61.41 H new ATOM 0 HZ2 LYS A 13 6.341 2.366 22.430 1.00 61.41 H new ATOM 0 HZ3 LYS A 13 5.593 3.864 22.147 1.00 61.41 H new ATOM 199 N ALA A 14 9.900 7.506 26.679 1.00 71.23 N ATOM 200 CA ALA A 14 10.327 8.895 26.567 1.00 33.31 C ATOM 201 C ALA A 14 11.340 9.050 25.438 1.00 31.25 C ATOM 202 O ALA A 14 12.343 9.755 25.578 1.00 63.25 O ATOM 203 CB ALA A 14 10.918 9.368 27.889 1.00 72.20 C ATOM 0 H ALA A 14 10.450 6.952 27.335 1.00 71.23 H new ATOM 0 HA ALA A 14 9.460 9.513 26.334 1.00 33.31 H new ATOM 0 HB1 ALA A 14 11.234 10.407 27.795 1.00 72.20 H new ATOM 0 HB2 ALA A 14 10.166 9.287 28.674 1.00 72.20 H new ATOM 0 HB3 ALA A 14 11.778 8.749 28.145 1.00 72.20 H new ATOM 209 N VAL A 15 11.060 8.382 24.314 1.00 54.20 N ATOM 210 CA VAL A 15 11.937 8.404 23.138 1.00 0.50 C ATOM 211 C VAL A 15 13.290 7.753 23.473 1.00 51.34 C ATOM 212 O VAL A 15 14.268 7.861 22.725 1.00 51.33 O ATOM 213 CB VAL A 15 12.144 9.856 22.613 1.00 5.03 C ATOM 214 CG1 VAL A 15 12.836 9.868 21.258 1.00 52.33 C ATOM 215 CG2 VAL A 15 10.814 10.596 22.524 1.00 21.21 C ATOM 0 H VAL A 15 10.222 7.813 24.194 1.00 54.20 H new ATOM 0 HA VAL A 15 11.456 7.831 22.346 1.00 0.50 H new ATOM 0 HB VAL A 15 12.787 10.369 23.328 1.00 5.03 H new ATOM 0 HG11 VAL A 15 12.963 10.898 20.924 1.00 52.33 H new ATOM 0 HG12 VAL A 15 13.812 9.391 21.344 1.00 52.33 H new ATOM 0 HG13 VAL A 15 12.229 9.324 20.534 1.00 52.33 H new ATOM 0 HG21 VAL A 15 10.984 11.607 22.155 1.00 21.21 H new ATOM 0 HG22 VAL A 15 10.149 10.068 21.841 1.00 21.21 H new ATOM 0 HG23 VAL A 15 10.357 10.643 23.512 1.00 21.21 H new ATOM 225 N GLY A 16 13.321 7.029 24.584 1.00 64.43 N ATOM 226 CA GLY A 16 14.559 6.456 25.063 1.00 72.03 C ATOM 227 C GLY A 16 15.381 7.484 25.804 1.00 12.41 C ATOM 228 O GLY A 16 16.337 8.033 25.254 1.00 35.14 O ATOM 0 H GLY A 16 12.505 6.829 25.163 1.00 64.43 H new ATOM 0 HA2 GLY A 16 14.343 5.614 25.721 1.00 72.03 H new ATOM 0 HA3 GLY A 16 15.132 6.065 24.222 1.00 72.03 H new ATOM 232 N GLY A 17 15.005 7.740 27.053 1.00 71.03 N ATOM 233 CA GLY A 17 15.620 8.806 27.834 1.00 52.03 C ATOM 234 C GLY A 17 17.112 8.632 28.050 1.00 2.55 C ATOM 235 O GLY A 17 17.825 9.604 28.305 1.00 34.33 O ATOM 0 H GLY A 17 14.277 7.223 27.546 1.00 71.03 H new ATOM 0 HA2 GLY A 17 15.445 9.758 27.332 1.00 52.03 H new ATOM 0 HA3 GLY A 17 15.127 8.862 28.805 1.00 52.03 H new ATOM 239 N LEU A 18 17.592 7.400 27.938 1.00 55.34 N ATOM 240 CA LEU A 18 19.008 7.110 28.134 1.00 22.30 C ATOM 241 C LEU A 18 19.819 7.458 26.887 1.00 14.01 C ATOM 242 O LEU A 18 21.038 7.299 26.864 1.00 44.25 O ATOM 243 CB LEU A 18 19.201 5.633 28.489 1.00 2.41 C ATOM 244 CG LEU A 18 18.461 5.158 29.744 1.00 41.12 C ATOM 245 CD1 LEU A 18 18.719 3.681 29.979 1.00 1.23 C ATOM 246 CD2 LEU A 18 18.884 5.973 30.959 1.00 72.34 C ATOM 0 H LEU A 18 17.022 6.585 27.712 1.00 55.34 H new ATOM 0 HA LEU A 18 19.368 7.727 28.958 1.00 22.30 H new ATOM 0 HB2 LEU A 18 18.874 5.028 27.644 1.00 2.41 H new ATOM 0 HB3 LEU A 18 20.266 5.445 28.623 1.00 2.41 H new ATOM 0 HG LEU A 18 17.392 5.305 29.590 1.00 41.12 H new ATOM 0 HD11 LEU A 18 18.187 3.357 30.874 1.00 1.23 H new ATOM 0 HD12 LEU A 18 18.367 3.109 29.120 1.00 1.23 H new ATOM 0 HD13 LEU A 18 19.788 3.515 30.112 1.00 1.23 H new ATOM 0 HD21 LEU A 18 18.347 5.620 31.839 1.00 72.34 H new ATOM 0 HD22 LEU A 18 19.956 5.859 31.118 1.00 72.34 H new ATOM 0 HD23 LEU A 18 18.652 7.025 30.790 1.00 72.34 H new ATOM 258 N GLY A 19 19.135 7.931 25.852 1.00 52.40 N ATOM 259 CA GLY A 19 19.809 8.303 24.625 1.00 21.14 C ATOM 260 C GLY A 19 19.324 9.634 24.087 1.00 61.41 C ATOM 261 O GLY A 19 20.129 10.484 23.725 1.00 44.23 O ATOM 0 H GLY A 19 18.124 8.063 25.842 1.00 52.40 H new ATOM 0 HA2 GLY A 19 20.883 8.355 24.804 1.00 21.14 H new ATOM 0 HA3 GLY A 19 19.648 7.529 23.875 1.00 21.14 H new ATOM 265 N LYS A 20 17.995 9.789 24.041 1.00 71.01 N ATOM 266 CA LYS A 20 17.329 11.011 23.571 1.00 50.43 C ATOM 267 C LYS A 20 17.808 11.480 22.198 1.00 53.51 C ATOM 268 O LYS A 20 17.188 11.149 21.189 1.00 61.41 O ATOM 269 CB LYS A 20 17.465 12.148 24.584 1.00 12.32 C ATOM 270 CG LYS A 20 16.568 12.001 25.802 1.00 24.41 C ATOM 271 CD LYS A 20 16.666 13.220 26.703 1.00 2.41 C ATOM 272 CE LYS A 20 16.176 14.482 26.004 1.00 3.44 C ATOM 273 NZ LYS A 20 14.695 14.498 25.847 1.00 70.34 N ATOM 0 H LYS A 20 17.344 9.060 24.333 1.00 71.01 H new ATOM 0 HA LYS A 20 16.278 10.742 23.468 1.00 50.43 H new ATOM 0 HB2 LYS A 20 18.502 12.205 24.914 1.00 12.32 H new ATOM 0 HB3 LYS A 20 17.236 13.092 24.089 1.00 12.32 H new ATOM 0 HG2 LYS A 20 15.535 11.863 25.482 1.00 24.41 H new ATOM 0 HG3 LYS A 20 16.851 11.109 26.360 1.00 24.41 H new ATOM 0 HD2 LYS A 20 16.078 13.053 27.605 1.00 2.41 H new ATOM 0 HD3 LYS A 20 17.701 13.357 27.017 1.00 2.41 H new ATOM 0 HE2 LYS A 20 16.489 15.356 26.575 1.00 3.44 H new ATOM 0 HE3 LYS A 20 16.645 14.557 25.023 1.00 3.44 H new ATOM 0 HZ1 LYS A 20 14.454 14.585 24.839 1.00 70.34 H new ATOM 0 HZ2 LYS A 20 14.296 13.614 26.224 1.00 70.34 H new ATOM 0 HZ3 LYS A 20 14.299 15.306 26.369 1.00 70.34 H new ATOM 287 N LEU A 21 18.923 12.220 22.175 1.00 21.21 N ATOM 288 CA LEU A 21 19.391 12.951 20.987 1.00 22.03 C ATOM 289 C LEU A 21 19.350 12.121 19.703 1.00 22.12 C ATOM 290 O LEU A 21 19.062 12.655 18.634 1.00 54.10 O ATOM 291 CB LEU A 21 20.803 13.519 21.230 1.00 12.21 C ATOM 292 CG LEU A 21 21.889 12.508 21.633 1.00 21.54 C ATOM 293 CD1 LEU A 21 22.511 11.844 20.414 1.00 22.44 C ATOM 294 CD2 LEU A 21 22.964 13.189 22.462 1.00 53.31 C ATOM 0 H LEU A 21 19.532 12.330 22.986 1.00 21.21 H new ATOM 0 HA LEU A 21 18.691 13.773 20.833 1.00 22.03 H new ATOM 0 HB2 LEU A 21 21.128 14.025 20.321 1.00 12.21 H new ATOM 0 HB3 LEU A 21 20.736 14.277 22.010 1.00 12.21 H new ATOM 0 HG LEU A 21 21.413 11.732 22.233 1.00 21.54 H new ATOM 0 HD11 LEU A 21 23.274 11.136 20.735 1.00 22.44 H new ATOM 0 HD12 LEU A 21 21.739 11.316 19.854 1.00 22.44 H new ATOM 0 HD13 LEU A 21 22.966 12.604 19.778 1.00 22.44 H new ATOM 0 HD21 LEU A 21 23.726 12.460 22.740 1.00 53.31 H new ATOM 0 HD22 LEU A 21 23.422 13.988 21.879 1.00 53.31 H new ATOM 0 HD23 LEU A 21 22.517 13.608 23.364 1.00 53.31 H new ATOM 306 N GLY A 22 19.587 10.816 19.811 1.00 33.25 N ATOM 307 CA GLY A 22 19.580 9.958 18.638 1.00 30.02 C ATOM 308 C GLY A 22 18.174 9.585 18.209 1.00 71.11 C ATOM 309 O GLY A 22 17.918 8.445 17.826 1.00 44.22 O ATOM 0 H GLY A 22 19.784 10.337 20.690 1.00 33.25 H new ATOM 0 HA2 GLY A 22 20.086 10.465 17.816 1.00 30.02 H new ATOM 0 HA3 GLY A 22 20.146 9.051 18.850 1.00 30.02 H new ATOM 313 N LYS A 23 17.266 10.557 18.295 1.00 62.24 N ATOM 314 CA LYS A 23 15.859 10.380 17.941 1.00 63.21 C ATOM 315 C LYS A 23 15.085 11.640 18.322 1.00 41.10 C ATOM 316 O LYS A 23 14.239 12.105 17.571 1.00 5.20 O ATOM 317 CB LYS A 23 15.257 9.177 18.676 1.00 43.41 C ATOM 318 CG LYS A 23 14.186 8.416 17.903 1.00 13.43 C ATOM 319 CD LYS A 23 12.961 9.269 17.610 1.00 71.13 C ATOM 320 CE LYS A 23 11.789 8.431 17.123 1.00 23.14 C ATOM 321 NZ LYS A 23 12.092 7.699 15.866 1.00 21.20 N ATOM 0 H LYS A 23 17.490 11.499 18.616 1.00 62.24 H new ATOM 0 HA LYS A 23 15.789 10.202 16.868 1.00 63.21 H new ATOM 0 HB2 LYS A 23 16.061 8.486 18.928 1.00 43.41 H new ATOM 0 HB3 LYS A 23 14.827 9.523 19.616 1.00 43.41 H new ATOM 0 HG2 LYS A 23 14.607 8.056 16.964 1.00 13.43 H new ATOM 0 HG3 LYS A 23 13.885 7.538 18.475 1.00 13.43 H new ATOM 0 HD2 LYS A 23 12.671 9.809 18.511 1.00 71.13 H new ATOM 0 HD3 LYS A 23 13.211 10.016 16.857 1.00 71.13 H new ATOM 0 HE2 LYS A 23 11.512 7.716 17.898 1.00 23.14 H new ATOM 0 HE3 LYS A 23 10.926 9.078 16.963 1.00 23.14 H new ATOM 0 HZ1 LYS A 23 11.236 7.212 15.533 1.00 21.20 H new ATOM 0 HZ2 LYS A 23 12.412 8.372 15.141 1.00 21.20 H new ATOM 0 HZ3 LYS A 23 12.841 7.000 16.044 1.00 21.20 H new ATOM 335 N ASP A 24 15.399 12.185 19.496 1.00 62.44 N ATOM 336 CA ASP A 24 14.728 13.383 20.011 1.00 12.01 C ATOM 337 C ASP A 24 14.869 14.549 19.037 1.00 40.21 C ATOM 338 O ASP A 24 13.891 15.226 18.714 1.00 10.52 O ATOM 339 CB ASP A 24 15.313 13.765 21.378 1.00 2.02 C ATOM 340 CG ASP A 24 14.600 14.936 22.029 1.00 64.00 C ATOM 341 OD1 ASP A 24 14.886 16.096 21.661 1.00 71.53 O ATOM 342 OD2 ASP A 24 13.765 14.703 22.927 1.00 33.24 O ATOM 0 H ASP A 24 16.120 11.814 20.115 1.00 62.44 H new ATOM 0 HA ASP A 24 13.667 13.160 20.124 1.00 12.01 H new ATOM 0 HB2 ASP A 24 15.261 12.902 22.042 1.00 2.02 H new ATOM 0 HB3 ASP A 24 16.368 14.012 21.258 1.00 2.02 H new ATOM 347 N ALA A 25 16.087 14.759 18.553 1.00 65.15 N ATOM 348 CA ALA A 25 16.361 15.822 17.594 1.00 43.12 C ATOM 349 C ALA A 25 15.632 15.569 16.277 1.00 75.43 C ATOM 350 O ALA A 25 15.230 16.505 15.584 1.00 52.34 O ATOM 351 CB ALA A 25 17.859 15.944 17.358 1.00 22.20 C ATOM 0 H ALA A 25 16.904 14.205 18.810 1.00 65.15 H new ATOM 0 HA ALA A 25 15.993 16.761 18.009 1.00 43.12 H new ATOM 0 HB1 ALA A 25 18.050 16.741 16.640 1.00 22.20 H new ATOM 0 HB2 ALA A 25 18.358 16.176 18.299 1.00 22.20 H new ATOM 0 HB3 ALA A 25 18.243 15.002 16.966 1.00 22.20 H new ATOM 357 N VAL A 26 15.458 14.295 15.945 1.00 72.32 N ATOM 358 CA VAL A 26 14.746 13.907 14.736 1.00 31.44 C ATOM 359 C VAL A 26 13.244 14.094 14.934 1.00 23.02 C ATOM 360 O VAL A 26 12.545 14.559 14.043 1.00 42.23 O ATOM 361 CB VAL A 26 15.036 12.436 14.364 1.00 4.20 C ATOM 362 CG1 VAL A 26 14.382 12.072 13.039 1.00 10.30 C ATOM 363 CG2 VAL A 26 16.537 12.183 14.317 1.00 31.05 C ATOM 0 H VAL A 26 15.802 13.511 16.500 1.00 72.32 H new ATOM 0 HA VAL A 26 15.093 14.544 13.922 1.00 31.44 H new ATOM 0 HB VAL A 26 14.606 11.797 15.136 1.00 4.20 H new ATOM 0 HG11 VAL A 26 14.601 11.032 12.799 1.00 10.30 H new ATOM 0 HG12 VAL A 26 13.303 12.207 13.116 1.00 10.30 H new ATOM 0 HG13 VAL A 26 14.773 12.716 12.251 1.00 10.30 H new ATOM 0 HG21 VAL A 26 16.722 11.142 14.053 1.00 31.05 H new ATOM 0 HG22 VAL A 26 16.992 12.833 13.570 1.00 31.05 H new ATOM 0 HG23 VAL A 26 16.972 12.393 15.294 1.00 31.05 H new ATOM 373 N GLU A 27 12.767 13.742 16.123 1.00 72.15 N ATOM 374 CA GLU A 27 11.359 13.879 16.478 1.00 74.32 C ATOM 375 C GLU A 27 10.930 15.338 16.341 1.00 34.14 C ATOM 376 O GLU A 27 9.863 15.637 15.806 1.00 4.14 O ATOM 377 CB GLU A 27 11.148 13.380 17.915 1.00 5.23 C ATOM 378 CG GLU A 27 9.732 12.908 18.234 1.00 2.14 C ATOM 379 CD GLU A 27 8.721 14.031 18.359 1.00 61.43 C ATOM 380 OE1 GLU A 27 8.865 14.870 19.275 1.00 15.01 O ATOM 381 OE2 GLU A 27 7.764 14.062 17.559 1.00 22.34 O ATOM 0 H GLU A 27 13.346 13.354 16.868 1.00 72.15 H new ATOM 0 HA GLU A 27 10.747 13.279 15.804 1.00 74.32 H new ATOM 0 HB2 GLU A 27 11.839 12.559 18.103 1.00 5.23 H new ATOM 0 HB3 GLU A 27 11.411 14.182 18.604 1.00 5.23 H new ATOM 0 HG2 GLU A 27 9.404 12.223 17.452 1.00 2.14 H new ATOM 0 HG3 GLU A 27 9.750 12.343 19.166 1.00 2.14 H new ATOM 388 N ASP A 28 11.793 16.237 16.801 1.00 2.02 N ATOM 389 CA ASP A 28 11.550 17.675 16.683 1.00 1.23 C ATOM 390 C ASP A 28 11.360 18.067 15.221 1.00 43.55 C ATOM 391 O ASP A 28 10.465 18.844 14.884 1.00 15.41 O ATOM 392 CB ASP A 28 12.720 18.459 17.288 1.00 23.01 C ATOM 393 CG ASP A 28 12.513 19.959 17.236 1.00 61.13 C ATOM 394 OD1 ASP A 28 12.878 20.582 16.217 1.00 64.25 O ATOM 395 OD2 ASP A 28 11.989 20.525 18.220 1.00 3.34 O ATOM 0 H ASP A 28 12.671 15.997 17.261 1.00 2.02 H new ATOM 0 HA ASP A 28 10.639 17.918 17.230 1.00 1.23 H new ATOM 0 HB2 ASP A 28 12.859 18.152 18.325 1.00 23.01 H new ATOM 0 HB3 ASP A 28 13.636 18.205 16.754 1.00 23.01 H new ATOM 400 N LEU A 29 12.196 17.509 14.355 1.00 25.43 N ATOM 401 CA LEU A 29 12.121 17.776 12.927 1.00 12.14 C ATOM 402 C LEU A 29 10.885 17.114 12.323 1.00 0.32 C ATOM 403 O LEU A 29 10.197 17.698 11.485 1.00 55.11 O ATOM 404 CB LEU A 29 13.391 17.272 12.231 1.00 44.43 C ATOM 405 CG LEU A 29 13.475 17.562 10.733 1.00 75.21 C ATOM 406 CD1 LEU A 29 13.429 19.060 10.473 1.00 61.50 C ATOM 407 CD2 LEU A 29 14.739 16.955 10.143 1.00 45.13 C ATOM 0 H LEU A 29 12.939 16.863 14.621 1.00 25.43 H new ATOM 0 HA LEU A 29 12.041 18.853 12.777 1.00 12.14 H new ATOM 0 HB2 LEU A 29 14.256 17.721 12.720 1.00 44.43 H new ATOM 0 HB3 LEU A 29 13.464 16.195 12.380 1.00 44.43 H new ATOM 0 HG LEU A 29 12.614 17.105 10.246 1.00 75.21 H new ATOM 0 HD11 LEU A 29 13.490 19.245 9.401 1.00 61.50 H new ATOM 0 HD12 LEU A 29 12.495 19.468 10.859 1.00 61.50 H new ATOM 0 HD13 LEU A 29 14.269 19.542 10.973 1.00 61.50 H new ATOM 0 HD21 LEU A 29 14.782 17.171 9.076 1.00 45.13 H new ATOM 0 HD22 LEU A 29 15.612 17.383 10.636 1.00 45.13 H new ATOM 0 HD23 LEU A 29 14.729 15.876 10.294 1.00 45.13 H new ATOM 419 N GLU A 30 10.590 15.902 12.770 1.00 55.24 N ATOM 420 CA GLU A 30 9.439 15.157 12.275 1.00 62.34 C ATOM 421 C GLU A 30 8.139 15.701 12.857 1.00 54.24 C ATOM 422 O GLU A 30 7.058 15.201 12.550 1.00 51.02 O ATOM 423 CB GLU A 30 9.578 13.668 12.600 1.00 43.24 C ATOM 424 CG GLU A 30 10.781 13.017 11.941 1.00 33.51 C ATOM 425 CD GLU A 30 10.818 13.252 10.445 1.00 13.44 C ATOM 426 OE1 GLU A 30 10.236 12.444 9.691 1.00 2.45 O ATOM 427 OE2 GLU A 30 11.434 14.247 10.014 1.00 32.23 O ATOM 0 H GLU A 30 11.135 15.410 13.479 1.00 55.24 H new ATOM 0 HA GLU A 30 9.407 15.279 11.192 1.00 62.34 H new ATOM 0 HB2 GLU A 30 9.654 13.545 13.680 1.00 43.24 H new ATOM 0 HB3 GLU A 30 8.674 13.148 12.283 1.00 43.24 H new ATOM 0 HG2 GLU A 30 11.694 13.408 12.390 1.00 33.51 H new ATOM 0 HG3 GLU A 30 10.763 11.945 12.137 1.00 33.51 H new ATOM 434 N SER A 31 8.250 16.716 13.701 1.00 65.10 N ATOM 435 CA SER A 31 7.081 17.401 14.224 1.00 42.30 C ATOM 436 C SER A 31 6.549 18.388 13.190 1.00 11.31 C ATOM 437 O SER A 31 5.360 18.391 12.878 1.00 64.23 O ATOM 438 CB SER A 31 7.416 18.126 15.528 1.00 34.04 C ATOM 439 OG SER A 31 7.808 17.211 16.537 1.00 72.20 O ATOM 0 H SER A 31 9.140 17.083 14.038 1.00 65.10 H new ATOM 0 HA SER A 31 6.310 16.660 14.435 1.00 42.30 H new ATOM 0 HB2 SER A 31 8.218 18.843 15.353 1.00 34.04 H new ATOM 0 HB3 SER A 31 6.548 18.693 15.865 1.00 34.04 H new ATOM 0 HG SER A 31 8.658 16.792 16.286 1.00 72.20 H new ATOM 445 N VAL A 32 7.444 19.202 12.630 1.00 4.10 N ATOM 446 CA VAL A 32 7.052 20.186 11.625 1.00 72.50 C ATOM 447 C VAL A 32 6.761 19.509 10.290 1.00 63.23 C ATOM 448 O VAL A 32 6.038 20.049 9.453 1.00 11.33 O ATOM 449 CB VAL A 32 8.124 21.287 11.432 1.00 73.34 C ATOM 450 CG1 VAL A 32 8.324 22.068 12.720 1.00 21.23 C ATOM 451 CG2 VAL A 32 9.445 20.695 10.958 1.00 11.44 C ATOM 0 H VAL A 32 8.439 19.199 12.854 1.00 4.10 H new ATOM 0 HA VAL A 32 6.145 20.666 11.992 1.00 72.50 H new ATOM 0 HB VAL A 32 7.766 21.970 10.661 1.00 73.34 H new ATOM 0 HG11 VAL A 32 9.081 22.837 12.565 1.00 21.23 H new ATOM 0 HG12 VAL A 32 7.384 22.537 13.011 1.00 21.23 H new ATOM 0 HG13 VAL A 32 8.651 21.391 13.509 1.00 21.23 H new ATOM 0 HG21 VAL A 32 10.177 21.493 10.832 1.00 11.44 H new ATOM 0 HG22 VAL A 32 9.810 19.981 11.697 1.00 11.44 H new ATOM 0 HG23 VAL A 32 9.295 20.186 10.006 1.00 11.44 H new ATOM 461 N GLY A 33 7.333 18.324 10.102 1.00 12.31 N ATOM 462 CA GLY A 33 7.047 17.543 8.913 1.00 43.24 C ATOM 463 C GLY A 33 5.899 16.580 9.142 1.00 24.03 C ATOM 464 O GLY A 33 5.399 15.962 8.202 1.00 42.22 O ATOM 0 H GLY A 33 7.989 17.891 10.752 1.00 12.31 H new ATOM 0 HA2 GLY A 33 6.803 18.212 8.088 1.00 43.24 H new ATOM 0 HA3 GLY A 33 7.937 16.986 8.620 1.00 43.24 H new ATOM 468 N LYS A 34 5.497 16.459 10.410 1.00 14.12 N ATOM 469 CA LYS A 34 4.389 15.594 10.820 1.00 23.54 C ATOM 470 C LYS A 34 4.652 14.130 10.472 1.00 44.23 C ATOM 471 O LYS A 34 3.729 13.319 10.407 1.00 75.44 O ATOM 472 CB LYS A 34 3.077 16.074 10.198 1.00 31.03 C ATOM 473 CG LYS A 34 2.684 17.470 10.653 1.00 5.50 C ATOM 474 CD LYS A 34 1.394 17.936 10.009 1.00 11.20 C ATOM 475 CE LYS A 34 1.028 19.334 10.478 1.00 43.22 C ATOM 476 NZ LYS A 34 -0.212 19.834 9.831 1.00 73.44 N ATOM 0 H LYS A 34 5.933 16.961 11.184 1.00 14.12 H new ATOM 0 HA LYS A 34 4.305 15.658 11.905 1.00 23.54 H new ATOM 0 HB2 LYS A 34 3.170 16.064 9.112 1.00 31.03 H new ATOM 0 HB3 LYS A 34 2.281 15.375 10.456 1.00 31.03 H new ATOM 0 HG2 LYS A 34 2.572 17.480 11.737 1.00 5.50 H new ATOM 0 HG3 LYS A 34 3.484 18.169 10.409 1.00 5.50 H new ATOM 0 HD2 LYS A 34 1.501 17.928 8.924 1.00 11.20 H new ATOM 0 HD3 LYS A 34 0.589 17.243 10.255 1.00 11.20 H new ATOM 0 HE2 LYS A 34 0.895 19.330 11.560 1.00 43.22 H new ATOM 0 HE3 LYS A 34 1.850 20.016 10.260 1.00 43.22 H new ATOM 0 HZ1 LYS A 34 -0.424 20.790 10.180 1.00 73.44 H new ATOM 0 HZ2 LYS A 34 -0.078 19.863 8.800 1.00 73.44 H new ATOM 0 HZ3 LYS A 34 -1.003 19.199 10.059 1.00 73.44 H new ATOM 490 N GLY A 35 5.924 13.792 10.288 1.00 54.33 N ATOM 491 CA GLY A 35 6.298 12.431 9.976 1.00 43.11 C ATOM 492 C GLY A 35 6.242 11.540 11.197 1.00 2.32 C ATOM 493 O GLY A 35 6.008 10.334 11.090 1.00 42.31 O ATOM 0 H GLY A 35 6.706 14.444 10.351 1.00 54.33 H new ATOM 0 HA2 GLY A 35 5.632 12.038 9.208 1.00 43.11 H new ATOM 0 HA3 GLY A 35 7.306 12.417 9.561 1.00 43.11 H new ATOM 497 N ALA A 36 6.429 12.146 12.366 1.00 14.45 N ATOM 498 CA ALA A 36 6.426 11.412 13.628 1.00 23.44 C ATOM 499 C ALA A 36 5.062 10.784 13.902 1.00 65.13 C ATOM 500 O ALA A 36 4.955 9.799 14.631 1.00 60.13 O ATOM 501 CB ALA A 36 6.820 12.331 14.774 1.00 3.11 C ATOM 0 H ALA A 36 6.585 13.149 12.466 1.00 14.45 H new ATOM 0 HA ALA A 36 7.157 10.608 13.549 1.00 23.44 H new ATOM 0 HB1 ALA A 36 6.813 11.770 15.709 1.00 3.11 H new ATOM 0 HB2 ALA A 36 7.820 12.727 14.595 1.00 3.11 H new ATOM 0 HB3 ALA A 36 6.110 13.155 14.840 1.00 3.11 H new ATOM 507 N VAL A 37 4.025 11.356 13.301 1.00 24.02 N ATOM 508 CA VAL A 37 2.665 10.856 13.471 1.00 74.12 C ATOM 509 C VAL A 37 2.518 9.480 12.827 1.00 50.41 C ATOM 510 O VAL A 37 1.720 8.656 13.268 1.00 52.13 O ATOM 511 CB VAL A 37 1.625 11.822 12.856 1.00 4.30 C ATOM 512 CG1 VAL A 37 0.207 11.386 13.202 1.00 25.52 C ATOM 513 CG2 VAL A 37 1.879 13.247 13.325 1.00 62.24 C ATOM 0 H VAL A 37 4.100 12.169 12.690 1.00 24.02 H new ATOM 0 HA VAL A 37 2.478 10.781 14.542 1.00 74.12 H new ATOM 0 HB VAL A 37 1.731 11.792 11.772 1.00 4.30 H new ATOM 0 HG11 VAL A 37 -0.506 12.081 12.758 1.00 25.52 H new ATOM 0 HG12 VAL A 37 0.029 10.384 12.811 1.00 25.52 H new ATOM 0 HG13 VAL A 37 0.082 11.380 14.285 1.00 25.52 H new ATOM 0 HG21 VAL A 37 1.138 13.913 12.883 1.00 62.24 H new ATOM 0 HG22 VAL A 37 1.804 13.291 14.412 1.00 62.24 H new ATOM 0 HG23 VAL A 37 2.877 13.559 13.017 1.00 62.24 H new ATOM 523 N HIS A 38 3.309 9.234 11.791 1.00 21.00 N ATOM 524 CA HIS A 38 3.243 7.972 11.069 1.00 5.34 C ATOM 525 C HIS A 38 4.209 6.970 11.685 1.00 24.40 C ATOM 526 O HIS A 38 3.807 5.918 12.180 1.00 73.00 O ATOM 527 CB HIS A 38 3.614 8.164 9.589 1.00 45.42 C ATOM 528 CG HIS A 38 2.992 9.362 8.936 1.00 24.44 C ATOM 529 ND1 HIS A 38 3.736 10.350 8.333 1.00 44.04 N ATOM 530 CD2 HIS A 38 1.698 9.724 8.781 1.00 62.44 C ATOM 531 CE1 HIS A 38 2.931 11.271 7.844 1.00 52.51 C ATOM 532 NE2 HIS A 38 1.684 10.917 8.097 1.00 51.34 N ATOM 0 H HIS A 38 4.002 9.891 11.433 1.00 21.00 H new ATOM 0 HA HIS A 38 2.220 7.602 11.137 1.00 5.34 H new ATOM 0 HB2 HIS A 38 4.698 8.245 9.508 1.00 45.42 H new ATOM 0 HB3 HIS A 38 3.319 7.272 9.036 1.00 45.42 H new ATOM 0 HD2 HIS A 38 0.835 9.177 9.130 1.00 62.44 H new ATOM 0 HE1 HIS A 38 3.239 12.166 7.323 1.00 52.51 H new ATOM 0 HE2 HIS A 38 0.850 11.441 7.830 1.00 51.34 H new ATOM 541 N ASP A 39 5.482 7.342 11.678 1.00 53.15 N ATOM 542 CA ASP A 39 6.578 6.449 12.056 1.00 22.05 C ATOM 543 C ASP A 39 6.405 5.864 13.459 1.00 32.33 C ATOM 544 O ASP A 39 6.459 4.649 13.638 1.00 13.45 O ATOM 545 CB ASP A 39 7.902 7.208 11.972 1.00 74.23 C ATOM 546 CG ASP A 39 9.106 6.335 12.266 1.00 71.11 C ATOM 547 OD1 ASP A 39 9.487 5.529 11.393 1.00 12.10 O ATOM 548 OD2 ASP A 39 9.694 6.474 13.361 1.00 24.24 O ATOM 0 H ASP A 39 5.789 8.277 11.409 1.00 53.15 H new ATOM 0 HA ASP A 39 6.573 5.612 11.358 1.00 22.05 H new ATOM 0 HB2 ASP A 39 8.006 7.637 10.975 1.00 74.23 H new ATOM 0 HB3 ASP A 39 7.883 8.040 12.676 1.00 74.23 H new ATOM 553 N VAL A 40 6.182 6.733 14.443 1.00 73.43 N ATOM 554 CA VAL A 40 6.110 6.309 15.843 1.00 20.12 C ATOM 555 C VAL A 40 5.013 5.266 16.063 1.00 72.24 C ATOM 556 O VAL A 40 5.207 4.295 16.804 1.00 40.34 O ATOM 557 CB VAL A 40 5.881 7.513 16.786 1.00 63.11 C ATOM 558 CG1 VAL A 40 5.761 7.058 18.234 1.00 34.02 C ATOM 559 CG2 VAL A 40 7.012 8.520 16.639 1.00 32.43 C ATOM 0 H VAL A 40 6.048 7.734 14.299 1.00 73.43 H new ATOM 0 HA VAL A 40 7.071 5.854 16.081 1.00 20.12 H new ATOM 0 HB VAL A 40 4.944 7.992 16.504 1.00 63.11 H new ATOM 0 HG11 VAL A 40 5.600 7.924 18.876 1.00 34.02 H new ATOM 0 HG12 VAL A 40 4.919 6.373 18.332 1.00 34.02 H new ATOM 0 HG13 VAL A 40 6.678 6.550 18.533 1.00 34.02 H new ATOM 0 HG21 VAL A 40 6.838 9.363 17.308 1.00 32.43 H new ATOM 0 HG22 VAL A 40 7.959 8.044 16.893 1.00 32.43 H new ATOM 0 HG23 VAL A 40 7.050 8.876 15.610 1.00 32.43 H new ATOM 569 N LYS A 41 3.876 5.460 15.409 1.00 63.44 N ATOM 570 CA LYS A 41 2.759 4.535 15.537 1.00 72.05 C ATOM 571 C LYS A 41 3.031 3.262 14.743 1.00 75.21 C ATOM 572 O LYS A 41 2.737 2.156 15.198 1.00 14.24 O ATOM 573 CB LYS A 41 1.466 5.182 15.034 1.00 71.31 C ATOM 574 CG LYS A 41 0.222 4.333 15.282 1.00 23.42 C ATOM 575 CD LYS A 41 -0.618 4.165 14.021 1.00 11.54 C ATOM 576 CE LYS A 41 0.127 3.380 12.953 1.00 71.31 C ATOM 577 NZ LYS A 41 -0.736 3.057 11.788 1.00 52.21 N ATOM 0 H LYS A 41 3.703 6.248 14.785 1.00 63.44 H new ATOM 0 HA LYS A 41 2.645 4.284 16.592 1.00 72.05 H new ATOM 0 HB2 LYS A 41 1.339 6.148 15.522 1.00 71.31 H new ATOM 0 HB3 LYS A 41 1.558 5.374 13.965 1.00 71.31 H new ATOM 0 HG2 LYS A 41 0.521 3.352 15.651 1.00 23.42 H new ATOM 0 HG3 LYS A 41 -0.383 4.796 16.061 1.00 23.42 H new ATOM 0 HD2 LYS A 41 -1.548 3.652 14.268 1.00 11.54 H new ATOM 0 HD3 LYS A 41 -0.889 5.146 13.630 1.00 11.54 H new ATOM 0 HE2 LYS A 41 0.989 3.956 12.616 1.00 71.31 H new ATOM 0 HE3 LYS A 41 0.511 2.456 13.385 1.00 71.31 H new ATOM 0 HZ1 LYS A 41 -0.186 2.522 11.086 1.00 52.21 H new ATOM 0 HZ2 LYS A 41 -1.545 2.485 12.103 1.00 52.21 H new ATOM 0 HZ3 LYS A 41 -1.082 3.938 11.358 1.00 52.21 H new ATOM 591 N ASP A 42 3.601 3.438 13.556 1.00 11.35 N ATOM 592 CA ASP A 42 3.820 2.338 12.617 1.00 14.32 C ATOM 593 C ASP A 42 4.716 1.257 13.210 1.00 11.33 C ATOM 594 O ASP A 42 4.506 0.071 12.970 1.00 74.21 O ATOM 595 CB ASP A 42 4.428 2.873 11.320 1.00 43.14 C ATOM 596 CG ASP A 42 4.603 1.795 10.269 1.00 42.43 C ATOM 597 OD1 ASP A 42 3.585 1.210 9.835 1.00 13.34 O ATOM 598 OD2 ASP A 42 5.754 1.554 9.846 1.00 25.01 O ATOM 0 H ASP A 42 3.924 4.344 13.216 1.00 11.35 H new ATOM 0 HA ASP A 42 2.852 1.883 12.405 1.00 14.32 H new ATOM 0 HB2 ASP A 42 3.790 3.662 10.923 1.00 43.14 H new ATOM 0 HB3 ASP A 42 5.396 3.325 11.536 1.00 43.14 H new ATOM 603 N VAL A 43 5.703 1.669 13.997 1.00 14.51 N ATOM 604 CA VAL A 43 6.602 0.722 14.653 1.00 42.22 C ATOM 605 C VAL A 43 5.813 -0.287 15.491 1.00 51.32 C ATOM 606 O VAL A 43 6.038 -1.494 15.401 1.00 63.12 O ATOM 607 CB VAL A 43 7.629 1.444 15.554 1.00 41.41 C ATOM 608 CG1 VAL A 43 8.547 0.443 16.242 1.00 2.14 C ATOM 609 CG2 VAL A 43 8.441 2.440 14.741 1.00 21.11 C ATOM 0 H VAL A 43 5.902 2.649 14.197 1.00 14.51 H new ATOM 0 HA VAL A 43 7.141 0.195 13.865 1.00 42.22 H new ATOM 0 HB VAL A 43 7.082 1.988 16.325 1.00 41.41 H new ATOM 0 HG11 VAL A 43 9.261 0.976 16.870 1.00 2.14 H new ATOM 0 HG12 VAL A 43 7.953 -0.231 16.859 1.00 2.14 H new ATOM 0 HG13 VAL A 43 9.086 -0.133 15.490 1.00 2.14 H new ATOM 0 HG21 VAL A 43 9.160 2.940 15.391 1.00 21.11 H new ATOM 0 HG22 VAL A 43 8.973 1.914 13.948 1.00 21.11 H new ATOM 0 HG23 VAL A 43 7.773 3.181 14.301 1.00 21.11 H new ATOM 619 N LEU A 44 4.873 0.210 16.286 1.00 44.01 N ATOM 620 CA LEU A 44 4.054 -0.651 17.136 1.00 34.44 C ATOM 621 C LEU A 44 3.047 -1.426 16.296 1.00 62.02 C ATOM 622 O LEU A 44 2.799 -2.609 16.531 1.00 1.30 O ATOM 623 CB LEU A 44 3.325 0.178 18.198 1.00 11.24 C ATOM 624 CG LEU A 44 4.231 0.932 19.171 1.00 22.24 C ATOM 625 CD1 LEU A 44 3.401 1.749 20.148 1.00 53.42 C ATOM 626 CD2 LEU A 44 5.132 -0.035 19.922 1.00 25.22 C ATOM 0 H LEU A 44 4.658 1.204 16.361 1.00 44.01 H new ATOM 0 HA LEU A 44 4.712 -1.360 17.638 1.00 34.44 H new ATOM 0 HB2 LEU A 44 2.681 0.898 17.694 1.00 11.24 H new ATOM 0 HB3 LEU A 44 2.676 -0.485 18.770 1.00 11.24 H new ATOM 0 HG LEU A 44 4.859 1.613 18.596 1.00 22.24 H new ATOM 0 HD11 LEU A 44 4.063 2.279 20.833 1.00 53.42 H new ATOM 0 HD12 LEU A 44 2.796 2.469 19.598 1.00 53.42 H new ATOM 0 HD13 LEU A 44 2.748 1.085 20.715 1.00 53.42 H new ATOM 0 HD21 LEU A 44 5.769 0.521 20.610 1.00 25.22 H new ATOM 0 HD22 LEU A 44 4.520 -0.740 20.484 1.00 25.22 H new ATOM 0 HD23 LEU A 44 5.753 -0.580 19.211 1.00 25.22 H new ATOM 638 N ASP A 45 2.496 -0.746 15.300 1.00 12.35 N ATOM 639 CA ASP A 45 1.515 -1.333 14.393 1.00 54.23 C ATOM 640 C ASP A 45 2.118 -2.504 13.620 1.00 1.43 C ATOM 641 O ASP A 45 1.427 -3.463 13.276 1.00 43.54 O ATOM 642 CB ASP A 45 1.011 -0.255 13.428 1.00 12.32 C ATOM 643 CG ASP A 45 0.058 -0.787 12.378 1.00 62.31 C ATOM 644 OD1 ASP A 45 -1.159 -0.843 12.649 1.00 42.43 O ATOM 645 OD2 ASP A 45 0.518 -1.121 11.267 1.00 41.12 O ATOM 0 H ASP A 45 2.716 0.229 15.097 1.00 12.35 H new ATOM 0 HA ASP A 45 0.678 -1.717 14.976 1.00 54.23 H new ATOM 0 HB2 ASP A 45 0.511 0.528 13.998 1.00 12.32 H new ATOM 0 HB3 ASP A 45 1.865 0.207 12.933 1.00 12.32 H new ATOM 650 N SER A 46 3.414 -2.424 13.364 1.00 61.30 N ATOM 651 CA SER A 46 4.107 -3.447 12.603 1.00 21.54 C ATOM 652 C SER A 46 4.509 -4.624 13.494 1.00 74.42 C ATOM 653 O SER A 46 4.404 -5.784 13.089 1.00 24.32 O ATOM 654 CB SER A 46 5.347 -2.845 11.927 1.00 11.14 C ATOM 655 OG SER A 46 5.883 -3.720 10.949 1.00 21.41 O ATOM 0 H SER A 46 4.009 -1.656 13.675 1.00 61.30 H new ATOM 0 HA SER A 46 3.427 -3.823 11.839 1.00 21.54 H new ATOM 0 HB2 SER A 46 5.084 -1.895 11.462 1.00 11.14 H new ATOM 0 HB3 SER A 46 6.105 -2.631 12.680 1.00 11.14 H new ATOM 0 HG SER A 46 6.670 -3.307 10.536 1.00 21.41 H new ATOM 661 N VAL A 47 4.952 -4.331 14.713 1.00 61.25 N ATOM 662 CA VAL A 47 5.483 -5.367 15.597 1.00 33.40 C ATOM 663 C VAL A 47 4.369 -6.183 16.262 1.00 12.03 C ATOM 664 O VAL A 47 4.566 -7.352 16.606 1.00 40.12 O ATOM 665 CB VAL A 47 6.414 -4.763 16.678 1.00 65.45 C ATOM 666 CG1 VAL A 47 5.645 -3.880 17.652 1.00 34.02 C ATOM 667 CG2 VAL A 47 7.166 -5.858 17.423 1.00 70.11 C ATOM 0 H VAL A 47 4.955 -3.392 15.111 1.00 61.25 H new ATOM 0 HA VAL A 47 6.066 -6.041 14.969 1.00 33.40 H new ATOM 0 HB VAL A 47 7.142 -4.134 16.166 1.00 65.45 H new ATOM 0 HG11 VAL A 47 6.331 -3.474 18.395 1.00 34.02 H new ATOM 0 HG12 VAL A 47 5.175 -3.061 17.107 1.00 34.02 H new ATOM 0 HG13 VAL A 47 4.878 -4.472 18.151 1.00 34.02 H new ATOM 0 HG21 VAL A 47 7.813 -5.408 18.176 1.00 70.11 H new ATOM 0 HG22 VAL A 47 6.452 -6.524 17.908 1.00 70.11 H new ATOM 0 HG23 VAL A 47 7.772 -6.427 16.718 1.00 70.11 H new ATOM 677 N LEU A 48 3.202 -5.578 16.433 1.00 21.45 N ATOM 678 CA LEU A 48 2.084 -6.261 17.069 1.00 24.22 C ATOM 679 C LEU A 48 0.897 -6.346 16.120 1.00 22.13 C ATOM 680 O LEU A 48 0.035 -5.444 16.153 1.00 64.52 O ATOM 681 CB LEU A 48 1.683 -5.549 18.363 1.00 51.13 C ATOM 682 CG LEU A 48 2.769 -5.492 19.438 1.00 62.03 C ATOM 683 CD1 LEU A 48 2.272 -4.740 20.661 1.00 10.44 C ATOM 684 CD2 LEU A 48 3.213 -6.894 19.821 1.00 4.31 C ATOM 685 OXT LEU A 48 0.833 -7.322 15.343 1.00 0.00 O ATOM 0 H LEU A 48 3.005 -4.620 16.142 1.00 21.45 H new ATOM 0 HA LEU A 48 2.400 -7.274 17.317 1.00 24.22 H new ATOM 0 HB2 LEU A 48 1.381 -4.530 18.120 1.00 51.13 H new ATOM 0 HB3 LEU A 48 0.809 -6.050 18.779 1.00 51.13 H new ATOM 0 HG LEU A 48 3.627 -4.957 19.031 1.00 62.03 H new ATOM 0 HD11 LEU A 48 3.059 -4.710 21.415 1.00 10.44 H new ATOM 0 HD12 LEU A 48 2.002 -3.723 20.378 1.00 10.44 H new ATOM 0 HD13 LEU A 48 1.398 -5.247 21.069 1.00 10.44 H new ATOM 0 HD21 LEU A 48 3.986 -6.834 20.587 1.00 4.31 H new ATOM 0 HD22 LEU A 48 2.361 -7.452 20.208 1.00 4.31 H new ATOM 0 HD23 LEU A 48 3.611 -7.402 18.943 1.00 4.31 H new TER 697 LEU A 48