USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=11 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 Set 1.1: A 31 SER OG : rot 1:sc= 1.24 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -144:sc= 0.947 (180deg=-0.556!) USER MOD Single : A 1 SER N :NH3+ 152:sc= 0.0699 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0262 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= 1.14 (180deg=0.544) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.13) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 1.11 (180deg=0.751) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.18 (180deg=1.06) USER MOD Single : A 38 HIS : no HE2:sc= 1.19 K(o=1.2,f=-4.6!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 146:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 16.602 6.680 -29.561 1.00 61.53 N ATOM 2 CA SER A 1 15.731 5.964 -28.610 1.00 64.24 C ATOM 3 C SER A 1 14.362 6.635 -28.547 1.00 44.41 C ATOM 4 O SER A 1 14.267 7.858 -28.664 1.00 73.54 O ATOM 5 CB SER A 1 16.379 5.962 -27.226 1.00 72.03 C ATOM 6 OG SER A 1 17.711 5.479 -27.289 1.00 61.42 O ATOM 0 H1 SER A 1 17.596 6.561 -29.279 1.00 61.53 H new ATOM 0 H2 SER A 1 16.465 6.293 -30.516 1.00 61.53 H new ATOM 0 H3 SER A 1 16.360 7.691 -29.559 1.00 61.53 H new ATOM 0 HA SER A 1 15.600 4.935 -28.946 1.00 64.24 H new ATOM 0 HB2 SER A 1 16.374 6.972 -26.817 1.00 72.03 H new ATOM 0 HB3 SER A 1 15.795 5.340 -26.548 1.00 72.03 H new ATOM 0 HG SER A 1 18.105 5.489 -26.392 1.00 61.42 H new ATOM 14 N SER A 2 13.314 5.838 -28.370 1.00 13.02 N ATOM 15 CA SER A 2 11.955 6.357 -28.294 1.00 31.32 C ATOM 16 C SER A 2 10.964 5.228 -28.060 1.00 61.53 C ATOM 17 O SER A 2 10.955 4.235 -28.788 1.00 24.15 O ATOM 18 CB SER A 2 11.581 7.108 -29.580 1.00 31.41 C ATOM 19 OG SER A 2 10.321 7.749 -29.452 1.00 73.32 O ATOM 0 H SER A 2 13.382 4.825 -28.276 1.00 13.02 H new ATOM 0 HA SER A 2 11.912 7.052 -27.455 1.00 31.32 H new ATOM 0 HB2 SER A 2 12.347 7.849 -29.808 1.00 31.41 H new ATOM 0 HB3 SER A 2 11.554 6.410 -30.417 1.00 31.41 H new ATOM 0 HG SER A 2 10.108 8.221 -30.284 1.00 73.32 H new ATOM 25 N LEU A 3 10.148 5.367 -27.025 1.00 54.15 N ATOM 26 CA LEU A 3 9.034 4.454 -26.807 1.00 31.24 C ATOM 27 C LEU A 3 7.858 4.904 -27.660 1.00 14.01 C ATOM 28 O LEU A 3 7.145 4.093 -28.253 1.00 12.43 O ATOM 29 CB LEU A 3 8.620 4.419 -25.326 1.00 34.23 C ATOM 30 CG LEU A 3 9.560 3.670 -24.373 1.00 54.12 C ATOM 31 CD1 LEU A 3 10.880 4.404 -24.202 1.00 10.32 C ATOM 32 CD2 LEU A 3 8.886 3.469 -23.023 1.00 25.13 C ATOM 0 H LEU A 3 10.236 6.102 -26.323 1.00 54.15 H new ATOM 0 HA LEU A 3 9.344 3.448 -27.089 1.00 31.24 H new ATOM 0 HB2 LEU A 3 8.524 5.446 -24.974 1.00 34.23 H new ATOM 0 HB3 LEU A 3 7.632 3.965 -25.258 1.00 34.23 H new ATOM 0 HG LEU A 3 9.777 2.696 -24.812 1.00 54.12 H new ATOM 0 HD11 LEU A 3 11.521 3.845 -23.520 1.00 10.32 H new ATOM 0 HD12 LEU A 3 11.373 4.497 -25.170 1.00 10.32 H new ATOM 0 HD13 LEU A 3 10.694 5.397 -23.793 1.00 10.32 H new ATOM 0 HD21 LEU A 3 9.562 2.936 -22.354 1.00 25.13 H new ATOM 0 HD22 LEU A 3 8.639 4.439 -22.592 1.00 25.13 H new ATOM 0 HD23 LEU A 3 7.974 2.887 -23.155 1.00 25.13 H new ATOM 44 N LEU A 4 7.695 6.218 -27.729 1.00 54.13 N ATOM 45 CA LEU A 4 6.646 6.851 -28.505 1.00 73.45 C ATOM 46 C LEU A 4 6.956 8.343 -28.571 1.00 40.43 C ATOM 47 O LEU A 4 7.809 8.814 -27.816 1.00 43.44 O ATOM 48 CB LEU A 4 5.277 6.602 -27.859 1.00 71.44 C ATOM 49 CG LEU A 4 4.069 6.862 -28.761 1.00 2.31 C ATOM 50 CD1 LEU A 4 4.106 5.956 -29.985 1.00 63.34 C ATOM 51 CD2 LEU A 4 2.776 6.656 -27.990 1.00 70.44 C ATOM 0 H LEU A 4 8.297 6.880 -27.240 1.00 54.13 H new ATOM 0 HA LEU A 4 6.608 6.433 -29.511 1.00 73.45 H new ATOM 0 HB2 LEU A 4 5.238 5.568 -27.517 1.00 71.44 H new ATOM 0 HB3 LEU A 4 5.191 7.233 -26.975 1.00 71.44 H new ATOM 0 HG LEU A 4 4.112 7.898 -29.099 1.00 2.31 H new ATOM 0 HD11 LEU A 4 3.238 6.157 -30.613 1.00 63.34 H new ATOM 0 HD12 LEU A 4 5.017 6.148 -30.552 1.00 63.34 H new ATOM 0 HD13 LEU A 4 4.090 4.914 -29.667 1.00 63.34 H new ATOM 0 HD21 LEU A 4 1.927 6.845 -28.647 1.00 70.44 H new ATOM 0 HD22 LEU A 4 2.730 5.630 -27.624 1.00 70.44 H new ATOM 0 HD23 LEU A 4 2.742 7.345 -27.146 1.00 70.44 H new ATOM 63 N GLU A 5 6.270 9.074 -29.443 1.00 73.44 N ATOM 64 CA GLU A 5 6.575 10.490 -29.682 1.00 34.30 C ATOM 65 C GLU A 5 6.632 11.302 -28.383 1.00 53.31 C ATOM 66 O GLU A 5 7.616 11.994 -28.124 1.00 44.12 O ATOM 67 CB GLU A 5 5.589 11.117 -30.687 1.00 41.02 C ATOM 68 CG GLU A 5 4.253 10.390 -30.845 1.00 62.32 C ATOM 69 CD GLU A 5 3.329 10.538 -29.656 1.00 71.23 C ATOM 70 OE1 GLU A 5 3.569 9.888 -28.622 1.00 30.15 O ATOM 71 OE2 GLU A 5 2.346 11.300 -29.762 1.00 20.44 O ATOM 0 H GLU A 5 5.496 8.713 -30.000 1.00 73.44 H new ATOM 0 HA GLU A 5 7.571 10.524 -30.122 1.00 34.30 H new ATOM 0 HB2 GLU A 5 5.389 12.144 -30.380 1.00 41.02 H new ATOM 0 HB3 GLU A 5 6.074 11.165 -31.662 1.00 41.02 H new ATOM 0 HG2 GLU A 5 3.748 10.768 -31.734 1.00 62.32 H new ATOM 0 HG3 GLU A 5 4.445 9.330 -31.014 1.00 62.32 H new ATOM 78 N LYS A 6 5.595 11.207 -27.566 1.00 25.32 N ATOM 79 CA LYS A 6 5.607 11.838 -26.252 1.00 41.10 C ATOM 80 C LYS A 6 5.664 10.777 -25.163 1.00 44.11 C ATOM 81 O LYS A 6 5.665 11.087 -23.970 1.00 12.31 O ATOM 82 CB LYS A 6 4.387 12.745 -26.059 1.00 3.44 C ATOM 83 CG LYS A 6 3.059 12.075 -26.363 1.00 54.15 C ATOM 84 CD LYS A 6 1.892 12.988 -26.033 1.00 20.03 C ATOM 85 CE LYS A 6 0.612 12.512 -26.694 1.00 74.22 C ATOM 86 NZ LYS A 6 0.685 12.631 -28.173 1.00 34.03 N ATOM 0 H LYS A 6 4.737 10.702 -27.786 1.00 25.32 H new ATOM 0 HA LYS A 6 6.497 12.463 -26.183 1.00 41.10 H new ATOM 0 HB2 LYS A 6 4.373 13.103 -25.029 1.00 3.44 H new ATOM 0 HB3 LYS A 6 4.494 13.621 -26.699 1.00 3.44 H new ATOM 0 HG2 LYS A 6 3.021 11.799 -27.417 1.00 54.15 H new ATOM 0 HG3 LYS A 6 2.975 11.152 -25.789 1.00 54.15 H new ATOM 0 HD2 LYS A 6 1.753 13.027 -24.953 1.00 20.03 H new ATOM 0 HD3 LYS A 6 2.118 14.002 -26.362 1.00 20.03 H new ATOM 0 HE2 LYS A 6 0.425 11.474 -26.420 1.00 74.22 H new ATOM 0 HE3 LYS A 6 -0.230 13.096 -26.322 1.00 74.22 H new ATOM 0 HZ1 LYS A 6 -0.277 12.681 -28.565 1.00 34.03 H new ATOM 0 HZ2 LYS A 6 1.207 13.494 -28.426 1.00 34.03 H new ATOM 0 HZ3 LYS A 6 1.176 11.802 -28.564 1.00 34.03 H new ATOM 100 N GLY A 7 5.724 9.521 -25.587 1.00 41.02 N ATOM 101 CA GLY A 7 5.851 8.420 -24.651 1.00 43.45 C ATOM 102 C GLY A 7 7.246 8.333 -24.077 1.00 22.23 C ATOM 103 O GLY A 7 7.436 7.915 -22.937 1.00 11.54 O ATOM 0 H GLY A 7 5.687 9.244 -26.568 1.00 41.02 H new ATOM 0 HA2 GLY A 7 5.132 8.545 -23.842 1.00 43.45 H new ATOM 0 HA3 GLY A 7 5.605 7.485 -25.154 1.00 43.45 H new ATOM 107 N LEU A 8 8.230 8.741 -24.871 1.00 51.21 N ATOM 108 CA LEU A 8 9.616 8.748 -24.425 1.00 60.15 C ATOM 109 C LEU A 8 9.788 9.695 -23.240 1.00 33.21 C ATOM 110 O LEU A 8 10.391 9.335 -22.229 1.00 75.05 O ATOM 111 CB LEU A 8 10.545 9.160 -25.570 1.00 52.02 C ATOM 112 CG LEU A 8 12.039 9.109 -25.244 1.00 20.35 C ATOM 113 CD1 LEU A 8 12.472 7.684 -24.937 1.00 74.31 C ATOM 114 CD2 LEU A 8 12.854 9.677 -26.396 1.00 60.30 C ATOM 0 H LEU A 8 8.092 9.071 -25.826 1.00 51.21 H new ATOM 0 HA LEU A 8 9.881 7.739 -24.108 1.00 60.15 H new ATOM 0 HB2 LEU A 8 10.353 8.511 -26.424 1.00 52.02 H new ATOM 0 HB3 LEU A 8 10.290 10.174 -25.877 1.00 52.02 H new ATOM 0 HG LEU A 8 12.219 9.720 -24.359 1.00 20.35 H new ATOM 0 HD11 LEU A 8 13.538 7.669 -24.708 1.00 74.31 H new ATOM 0 HD12 LEU A 8 11.911 7.310 -24.081 1.00 74.31 H new ATOM 0 HD13 LEU A 8 12.278 7.050 -25.802 1.00 74.31 H new ATOM 0 HD21 LEU A 8 13.914 9.633 -26.148 1.00 60.30 H new ATOM 0 HD22 LEU A 8 12.668 9.092 -27.297 1.00 60.30 H new ATOM 0 HD23 LEU A 8 12.565 10.713 -26.570 1.00 60.30 H new ATOM 126 N ASP A 9 9.237 10.899 -23.366 1.00 41.25 N ATOM 127 CA ASP A 9 9.283 11.881 -22.286 1.00 75.42 C ATOM 128 C ASP A 9 8.305 11.502 -21.184 1.00 64.13 C ATOM 129 O ASP A 9 8.490 11.867 -20.027 1.00 33.24 O ATOM 130 CB ASP A 9 8.970 13.290 -22.803 1.00 23.13 C ATOM 131 CG ASP A 9 10.071 13.848 -23.678 1.00 13.10 C ATOM 132 OD1 ASP A 9 11.043 14.419 -23.136 1.00 13.34 O ATOM 133 OD2 ASP A 9 9.973 13.722 -24.914 1.00 60.23 O ATOM 0 H ASP A 9 8.753 11.219 -24.205 1.00 41.25 H new ATOM 0 HA ASP A 9 10.295 11.884 -21.880 1.00 75.42 H new ATOM 0 HB2 ASP A 9 8.039 13.267 -23.369 1.00 23.13 H new ATOM 0 HB3 ASP A 9 8.812 13.957 -21.955 1.00 23.13 H new ATOM 138 N GLY A 10 7.273 10.750 -21.551 1.00 31.13 N ATOM 139 CA GLY A 10 6.318 10.266 -20.572 1.00 15.30 C ATOM 140 C GLY A 10 6.973 9.387 -19.525 1.00 4.12 C ATOM 141 O GLY A 10 6.575 9.393 -18.360 1.00 72.33 O ATOM 0 H GLY A 10 7.081 10.466 -22.512 1.00 31.13 H new ATOM 0 HA2 GLY A 10 5.838 11.114 -20.084 1.00 15.30 H new ATOM 0 HA3 GLY A 10 5.534 9.703 -21.078 1.00 15.30 H new ATOM 145 N ALA A 11 7.996 8.644 -19.938 1.00 72.55 N ATOM 146 CA ALA A 11 8.756 7.805 -19.020 1.00 5.44 C ATOM 147 C ALA A 11 9.494 8.658 -17.990 1.00 31.04 C ATOM 148 O ALA A 11 9.754 8.215 -16.872 1.00 34.50 O ATOM 149 CB ALA A 11 9.736 6.935 -19.791 1.00 33.51 C ATOM 0 H ALA A 11 8.317 8.607 -20.905 1.00 72.55 H new ATOM 0 HA ALA A 11 8.058 7.158 -18.488 1.00 5.44 H new ATOM 0 HB1 ALA A 11 10.297 6.313 -19.094 1.00 33.51 H new ATOM 0 HB2 ALA A 11 9.188 6.298 -20.485 1.00 33.51 H new ATOM 0 HB3 ALA A 11 10.426 7.569 -20.348 1.00 33.51 H new ATOM 155 N LYS A 12 9.816 9.892 -18.368 1.00 23.40 N ATOM 156 CA LYS A 12 10.476 10.816 -17.453 1.00 63.32 C ATOM 157 C LYS A 12 9.478 11.359 -16.442 1.00 21.54 C ATOM 158 O LYS A 12 9.846 11.728 -15.334 1.00 31.31 O ATOM 159 CB LYS A 12 11.122 11.992 -18.198 1.00 61.02 C ATOM 160 CG LYS A 12 12.523 11.730 -18.742 1.00 20.23 C ATOM 161 CD LYS A 12 12.507 10.959 -20.053 1.00 50.43 C ATOM 162 CE LYS A 12 12.687 9.466 -19.843 1.00 55.40 C ATOM 163 NZ LYS A 12 12.827 8.743 -21.136 1.00 60.41 N ATOM 0 H LYS A 12 9.632 10.273 -19.296 1.00 23.40 H new ATOM 0 HA LYS A 12 11.260 10.258 -16.942 1.00 63.32 H new ATOM 0 HB2 LYS A 12 10.475 12.274 -19.028 1.00 61.02 H new ATOM 0 HB3 LYS A 12 11.166 12.847 -17.524 1.00 61.02 H new ATOM 0 HG2 LYS A 12 13.035 12.681 -18.890 1.00 20.23 H new ATOM 0 HG3 LYS A 12 13.097 11.171 -18.003 1.00 20.23 H new ATOM 0 HD2 LYS A 12 11.563 11.141 -20.568 1.00 50.43 H new ATOM 0 HD3 LYS A 12 13.300 11.331 -20.701 1.00 50.43 H new ATOM 0 HE2 LYS A 12 13.570 9.288 -19.229 1.00 55.40 H new ATOM 0 HE3 LYS A 12 11.832 9.070 -19.295 1.00 55.40 H new ATOM 0 HZ1 LYS A 12 12.846 7.718 -20.960 1.00 60.41 H new ATOM 0 HZ2 LYS A 12 12.021 8.974 -21.752 1.00 60.41 H new ATOM 0 HZ3 LYS A 12 13.712 9.031 -21.601 1.00 60.41 H new ATOM 177 N LYS A 13 8.208 11.387 -16.825 1.00 55.22 N ATOM 178 CA LYS A 13 7.170 11.971 -15.988 1.00 4.13 C ATOM 179 C LYS A 13 6.785 11.037 -14.845 1.00 1.13 C ATOM 180 O LYS A 13 6.117 11.448 -13.897 1.00 23.31 O ATOM 181 CB LYS A 13 5.941 12.323 -16.829 1.00 15.14 C ATOM 182 CG LYS A 13 6.231 13.324 -17.937 1.00 42.34 C ATOM 183 CD LYS A 13 4.964 13.711 -18.688 1.00 3.12 C ATOM 184 CE LYS A 13 3.987 14.455 -17.791 1.00 3.11 C ATOM 185 NZ LYS A 13 2.744 14.838 -18.513 1.00 21.42 N ATOM 0 H LYS A 13 7.872 11.011 -17.712 1.00 55.22 H new ATOM 0 HA LYS A 13 7.570 12.886 -15.550 1.00 4.13 H new ATOM 0 HB2 LYS A 13 5.539 11.411 -17.270 1.00 15.14 H new ATOM 0 HB3 LYS A 13 5.168 12.729 -16.176 1.00 15.14 H new ATOM 0 HG2 LYS A 13 6.689 14.217 -17.511 1.00 42.34 H new ATOM 0 HG3 LYS A 13 6.952 12.897 -18.634 1.00 42.34 H new ATOM 0 HD2 LYS A 13 5.223 14.336 -19.542 1.00 3.12 H new ATOM 0 HD3 LYS A 13 4.486 12.814 -19.083 1.00 3.12 H new ATOM 0 HE2 LYS A 13 3.731 13.828 -16.937 1.00 3.11 H new ATOM 0 HE3 LYS A 13 4.467 15.351 -17.397 1.00 3.11 H new ATOM 0 HZ1 LYS A 13 2.107 15.343 -17.864 1.00 21.42 H new ATOM 0 HZ2 LYS A 13 2.984 15.457 -19.313 1.00 21.42 H new ATOM 0 HZ3 LYS A 13 2.271 13.982 -18.867 1.00 21.42 H new ATOM 199 N ALA A 14 7.196 9.778 -14.938 1.00 14.40 N ATOM 200 CA ALA A 14 6.982 8.829 -13.853 1.00 63.31 C ATOM 201 C ALA A 14 7.845 9.211 -12.654 1.00 12.04 C ATOM 202 O ALA A 14 7.450 9.050 -11.498 1.00 1.44 O ATOM 203 CB ALA A 14 7.299 7.417 -14.315 1.00 23.42 C ATOM 0 H ALA A 14 7.677 9.392 -15.750 1.00 14.40 H new ATOM 0 HA ALA A 14 5.934 8.861 -13.554 1.00 63.31 H new ATOM 0 HB1 ALA A 14 7.134 6.720 -13.493 1.00 23.42 H new ATOM 0 HB2 ALA A 14 6.650 7.153 -15.150 1.00 23.42 H new ATOM 0 HB3 ALA A 14 8.340 7.363 -14.633 1.00 23.42 H new ATOM 209 N VAL A 15 9.026 9.725 -12.956 1.00 73.31 N ATOM 210 CA VAL A 15 9.942 10.236 -11.949 1.00 51.34 C ATOM 211 C VAL A 15 10.345 11.660 -12.316 1.00 0.21 C ATOM 212 O VAL A 15 11.522 11.966 -12.505 1.00 71.14 O ATOM 213 CB VAL A 15 11.200 9.341 -11.816 1.00 2.23 C ATOM 214 CG1 VAL A 15 10.862 8.044 -11.096 1.00 64.20 C ATOM 215 CG2 VAL A 15 11.802 9.039 -13.185 1.00 61.22 C ATOM 0 H VAL A 15 9.378 9.800 -13.910 1.00 73.31 H new ATOM 0 HA VAL A 15 9.434 10.230 -10.985 1.00 51.34 H new ATOM 0 HB VAL A 15 11.938 9.887 -11.228 1.00 2.23 H new ATOM 0 HG11 VAL A 15 11.759 7.430 -11.013 1.00 64.20 H new ATOM 0 HG12 VAL A 15 10.483 8.269 -10.099 1.00 64.20 H new ATOM 0 HG13 VAL A 15 10.102 7.502 -11.659 1.00 64.20 H new ATOM 0 HG21 VAL A 15 12.684 8.409 -13.064 1.00 61.22 H new ATOM 0 HG22 VAL A 15 11.067 8.519 -13.799 1.00 61.22 H new ATOM 0 HG23 VAL A 15 12.087 9.972 -13.671 1.00 61.22 H new ATOM 225 N GLY A 16 9.343 12.532 -12.390 1.00 12.32 N ATOM 226 CA GLY A 16 9.519 13.853 -12.967 1.00 14.11 C ATOM 227 C GLY A 16 10.276 14.828 -12.086 1.00 60.40 C ATOM 228 O GLY A 16 10.188 16.039 -12.287 1.00 22.04 O ATOM 0 H GLY A 16 8.399 12.342 -12.055 1.00 12.32 H new ATOM 0 HA2 GLY A 16 10.047 13.754 -13.915 1.00 14.11 H new ATOM 0 HA3 GLY A 16 8.538 14.272 -13.191 1.00 14.11 H new ATOM 232 N GLY A 17 11.027 14.312 -11.127 1.00 73.32 N ATOM 233 CA GLY A 17 11.841 15.163 -10.287 1.00 63.43 C ATOM 234 C GLY A 17 12.995 15.772 -11.059 1.00 71.24 C ATOM 235 O GLY A 17 13.011 16.976 -11.305 1.00 13.32 O ATOM 0 H GLY A 17 11.087 13.316 -10.915 1.00 73.32 H new ATOM 0 HA2 GLY A 17 11.224 15.958 -9.867 1.00 63.43 H new ATOM 0 HA3 GLY A 17 12.229 14.584 -9.449 1.00 63.43 H new ATOM 239 N LEU A 18 13.936 14.920 -11.466 1.00 1.43 N ATOM 240 CA LEU A 18 15.129 15.335 -12.212 1.00 14.43 C ATOM 241 C LEU A 18 15.863 16.483 -11.511 1.00 55.04 C ATOM 242 O LEU A 18 16.634 16.258 -10.580 1.00 20.31 O ATOM 243 CB LEU A 18 14.792 15.729 -13.664 1.00 30.24 C ATOM 244 CG LEU A 18 14.358 14.589 -14.599 1.00 10.44 C ATOM 245 CD1 LEU A 18 15.266 13.379 -14.437 1.00 32.44 C ATOM 246 CD2 LEU A 18 12.904 14.211 -14.370 1.00 55.03 C ATOM 0 H LEU A 18 13.894 13.917 -11.288 1.00 1.43 H new ATOM 0 HA LEU A 18 15.792 14.470 -12.241 1.00 14.43 H new ATOM 0 HB2 LEU A 18 13.996 16.473 -13.640 1.00 30.24 H new ATOM 0 HB3 LEU A 18 15.667 16.213 -14.098 1.00 30.24 H new ATOM 0 HG LEU A 18 14.450 14.947 -15.624 1.00 10.44 H new ATOM 0 HD11 LEU A 18 14.939 12.586 -15.109 1.00 32.44 H new ATOM 0 HD12 LEU A 18 16.291 13.659 -14.678 1.00 32.44 H new ATOM 0 HD13 LEU A 18 15.219 13.024 -13.407 1.00 32.44 H new ATOM 0 HD21 LEU A 18 12.627 13.402 -15.046 1.00 55.03 H new ATOM 0 HD22 LEU A 18 12.771 13.883 -13.339 1.00 55.03 H new ATOM 0 HD23 LEU A 18 12.269 15.076 -14.560 1.00 55.03 H new ATOM 258 N GLY A 19 15.603 17.709 -11.948 1.00 75.44 N ATOM 259 CA GLY A 19 16.269 18.857 -11.372 1.00 73.33 C ATOM 260 C GLY A 19 15.299 19.833 -10.735 1.00 13.31 C ATOM 261 O GLY A 19 15.675 20.955 -10.397 1.00 70.30 O ATOM 0 H GLY A 19 14.941 17.927 -12.693 1.00 75.44 H new ATOM 0 HA2 GLY A 19 16.984 18.519 -10.622 1.00 73.33 H new ATOM 0 HA3 GLY A 19 16.838 19.370 -12.148 1.00 73.33 H new ATOM 265 N LYS A 20 14.051 19.403 -10.553 1.00 24.14 N ATOM 266 CA LYS A 20 13.024 20.246 -9.936 1.00 42.14 C ATOM 267 C LYS A 20 13.180 20.268 -8.417 1.00 44.32 C ATOM 268 O LYS A 20 12.194 20.242 -7.680 1.00 30.33 O ATOM 269 CB LYS A 20 11.622 19.738 -10.288 1.00 12.33 C ATOM 270 CG LYS A 20 11.313 19.737 -11.774 1.00 74.13 C ATOM 271 CD LYS A 20 9.884 19.285 -12.031 1.00 0.33 C ATOM 272 CE LYS A 20 9.607 19.108 -13.514 1.00 12.10 C ATOM 273 NZ LYS A 20 10.503 18.093 -14.123 1.00 35.14 N ATOM 0 H LYS A 20 13.725 18.475 -10.824 1.00 24.14 H new ATOM 0 HA LYS A 20 13.151 21.256 -10.325 1.00 42.14 H new ATOM 0 HB2 LYS A 20 11.509 18.724 -9.905 1.00 12.33 H new ATOM 0 HB3 LYS A 20 10.885 20.357 -9.776 1.00 12.33 H new ATOM 0 HG2 LYS A 20 11.461 20.737 -12.181 1.00 74.13 H new ATOM 0 HG3 LYS A 20 12.007 19.076 -12.293 1.00 74.13 H new ATOM 0 HD2 LYS A 20 9.701 18.344 -11.512 1.00 0.33 H new ATOM 0 HD3 LYS A 20 9.191 20.017 -11.617 1.00 0.33 H new ATOM 0 HE2 LYS A 20 8.569 18.809 -13.657 1.00 12.10 H new ATOM 0 HE3 LYS A 20 9.738 20.062 -14.025 1.00 12.10 H new ATOM 0 HZ1 LYS A 20 10.167 17.863 -15.080 1.00 35.14 H new ATOM 0 HZ2 LYS A 20 11.470 18.471 -14.177 1.00 35.14 H new ATOM 0 HZ3 LYS A 20 10.500 17.232 -13.539 1.00 35.14 H new ATOM 287 N LEU A 21 14.421 20.359 -7.958 1.00 31.14 N ATOM 288 CA LEU A 21 14.731 20.310 -6.535 1.00 63.44 C ATOM 289 C LEU A 21 14.131 21.504 -5.797 1.00 2.31 C ATOM 290 O LEU A 21 13.962 21.467 -4.580 1.00 31.32 O ATOM 291 CB LEU A 21 16.247 20.271 -6.331 1.00 12.42 C ATOM 292 CG LEU A 21 16.961 19.116 -7.039 1.00 41.41 C ATOM 293 CD1 LEU A 21 18.453 19.171 -6.776 1.00 72.31 C ATOM 294 CD2 LEU A 21 16.392 17.777 -6.597 1.00 30.33 C ATOM 0 H LEU A 21 15.238 20.468 -8.558 1.00 31.14 H new ATOM 0 HA LEU A 21 14.289 19.403 -6.122 1.00 63.44 H new ATOM 0 HB2 LEU A 21 16.671 21.212 -6.682 1.00 12.42 H new ATOM 0 HB3 LEU A 21 16.454 20.207 -5.263 1.00 12.42 H new ATOM 0 HG LEU A 21 16.795 19.220 -8.111 1.00 41.41 H new ATOM 0 HD11 LEU A 21 18.943 18.342 -7.287 1.00 72.31 H new ATOM 0 HD12 LEU A 21 18.853 20.114 -7.147 1.00 72.31 H new ATOM 0 HD13 LEU A 21 18.637 19.096 -5.704 1.00 72.31 H new ATOM 0 HD21 LEU A 21 16.914 16.971 -7.113 1.00 30.33 H new ATOM 0 HD22 LEU A 21 16.523 17.664 -5.521 1.00 30.33 H new ATOM 0 HD23 LEU A 21 15.330 17.735 -6.840 1.00 30.33 H new ATOM 306 N GLY A 22 13.789 22.547 -6.549 1.00 32.22 N ATOM 307 CA GLY A 22 13.185 23.728 -5.961 1.00 63.20 C ATOM 308 C GLY A 22 11.841 23.431 -5.323 1.00 44.43 C ATOM 309 O GLY A 22 11.420 24.120 -4.395 1.00 34.01 O ATOM 0 H GLY A 22 13.921 22.594 -7.559 1.00 32.22 H new ATOM 0 HA2 GLY A 22 13.858 24.142 -5.210 1.00 63.20 H new ATOM 0 HA3 GLY A 22 13.059 24.490 -6.730 1.00 63.20 H new ATOM 313 N LYS A 23 11.164 22.404 -5.822 1.00 72.12 N ATOM 314 CA LYS A 23 9.895 21.987 -5.245 1.00 20.45 C ATOM 315 C LYS A 23 9.977 20.556 -4.714 1.00 24.23 C ATOM 316 O LYS A 23 9.367 20.229 -3.701 1.00 43.51 O ATOM 317 CB LYS A 23 8.746 22.145 -6.264 1.00 52.25 C ATOM 318 CG LYS A 23 8.964 21.462 -7.618 1.00 11.13 C ATOM 319 CD LYS A 23 8.711 19.961 -7.560 1.00 73.51 C ATOM 320 CE LYS A 23 7.260 19.638 -7.233 1.00 23.35 C ATOM 321 NZ LYS A 23 7.095 18.222 -6.806 1.00 30.10 N ATOM 0 H LYS A 23 11.471 21.848 -6.620 1.00 72.12 H new ATOM 0 HA LYS A 23 9.678 22.640 -4.399 1.00 20.45 H new ATOM 0 HB2 LYS A 23 7.833 21.748 -5.820 1.00 52.25 H new ATOM 0 HB3 LYS A 23 8.581 23.209 -6.436 1.00 52.25 H new ATOM 0 HG2 LYS A 23 8.302 21.911 -8.359 1.00 11.13 H new ATOM 0 HG3 LYS A 23 9.986 21.643 -7.952 1.00 11.13 H new ATOM 0 HD2 LYS A 23 8.975 19.512 -8.517 1.00 73.51 H new ATOM 0 HD3 LYS A 23 9.360 19.513 -6.808 1.00 73.51 H new ATOM 0 HE2 LYS A 23 6.909 20.300 -6.442 1.00 23.35 H new ATOM 0 HE3 LYS A 23 6.638 19.829 -8.108 1.00 23.35 H new ATOM 0 HZ1 LYS A 23 6.097 18.043 -6.575 1.00 30.10 H new ATOM 0 HZ2 LYS A 23 7.391 17.590 -7.577 1.00 30.10 H new ATOM 0 HZ3 LYS A 23 7.682 18.042 -5.967 1.00 30.10 H new ATOM 335 N ASP A 24 10.768 19.721 -5.384 1.00 34.31 N ATOM 336 CA ASP A 24 10.852 18.297 -5.053 1.00 12.22 C ATOM 337 C ASP A 24 11.422 18.089 -3.658 1.00 23.20 C ATOM 338 O ASP A 24 10.973 17.216 -2.912 1.00 11.42 O ATOM 339 CB ASP A 24 11.709 17.562 -6.088 1.00 33.23 C ATOM 340 CG ASP A 24 11.779 16.069 -5.836 1.00 43.21 C ATOM 341 OD1 ASP A 24 10.874 15.339 -6.301 1.00 61.43 O ATOM 342 OD2 ASP A 24 12.738 15.617 -5.176 1.00 11.14 O ATOM 0 H ASP A 24 11.363 20.006 -6.162 1.00 34.31 H new ATOM 0 HA ASP A 24 9.842 17.887 -5.071 1.00 12.22 H new ATOM 0 HB2 ASP A 24 11.301 17.740 -7.083 1.00 33.23 H new ATOM 0 HB3 ASP A 24 12.717 17.976 -6.078 1.00 33.23 H new ATOM 347 N ALA A 25 12.403 18.906 -3.302 1.00 63.34 N ATOM 348 CA ALA A 25 13.023 18.815 -1.992 1.00 43.42 C ATOM 349 C ALA A 25 12.046 19.238 -0.905 1.00 51.23 C ATOM 350 O ALA A 25 12.107 18.748 0.220 1.00 72.13 O ATOM 351 CB ALA A 25 14.280 19.666 -1.934 1.00 71.40 C ATOM 0 H ALA A 25 12.785 19.637 -3.902 1.00 63.34 H new ATOM 0 HA ALA A 25 13.302 17.775 -1.819 1.00 43.42 H new ATOM 0 HB1 ALA A 25 14.729 19.584 -0.944 1.00 71.40 H new ATOM 0 HB2 ALA A 25 14.990 19.318 -2.685 1.00 71.40 H new ATOM 0 HB3 ALA A 25 14.024 20.707 -2.131 1.00 71.40 H new ATOM 357 N VAL A 26 11.128 20.130 -1.264 1.00 51.00 N ATOM 358 CA VAL A 26 10.163 20.667 -0.318 1.00 51.34 C ATOM 359 C VAL A 26 9.249 19.563 0.202 1.00 24.53 C ATOM 360 O VAL A 26 8.941 19.519 1.394 1.00 4.25 O ATOM 361 CB VAL A 26 9.318 21.798 -0.943 1.00 54.55 C ATOM 362 CG1 VAL A 26 8.406 22.430 0.096 1.00 52.32 C ATOM 363 CG2 VAL A 26 10.216 22.852 -1.578 1.00 23.04 C ATOM 0 H VAL A 26 11.034 20.497 -2.211 1.00 51.00 H new ATOM 0 HA VAL A 26 10.726 21.088 0.515 1.00 51.34 H new ATOM 0 HB VAL A 26 8.694 21.362 -1.723 1.00 54.55 H new ATOM 0 HG11 VAL A 26 7.821 23.224 -0.368 1.00 52.32 H new ATOM 0 HG12 VAL A 26 7.734 21.672 0.499 1.00 52.32 H new ATOM 0 HG13 VAL A 26 9.008 22.847 0.903 1.00 52.32 H new ATOM 0 HG21 VAL A 26 9.601 23.640 -2.013 1.00 23.04 H new ATOM 0 HG22 VAL A 26 10.869 23.279 -0.817 1.00 23.04 H new ATOM 0 HG23 VAL A 26 10.821 22.392 -2.359 1.00 23.04 H new ATOM 373 N GLU A 27 8.827 18.666 -0.689 1.00 43.05 N ATOM 374 CA GLU A 27 8.045 17.505 -0.279 1.00 63.22 C ATOM 375 C GLU A 27 8.792 16.708 0.786 1.00 0.31 C ATOM 376 O GLU A 27 8.298 16.515 1.896 1.00 71.40 O ATOM 377 CB GLU A 27 7.737 16.581 -1.465 1.00 20.43 C ATOM 378 CG GLU A 27 6.559 17.012 -2.330 1.00 64.23 C ATOM 379 CD GLU A 27 6.872 18.175 -3.241 1.00 43.11 C ATOM 380 OE1 GLU A 27 7.607 17.973 -4.232 1.00 43.34 O ATOM 381 OE2 GLU A 27 6.380 19.291 -2.977 1.00 75.50 O ATOM 0 H GLU A 27 9.013 18.722 -1.690 1.00 43.05 H new ATOM 0 HA GLU A 27 7.105 17.879 0.126 1.00 63.22 H new ATOM 0 HB2 GLU A 27 8.625 16.514 -2.094 1.00 20.43 H new ATOM 0 HB3 GLU A 27 7.541 15.579 -1.084 1.00 20.43 H new ATOM 0 HG2 GLU A 27 6.234 16.165 -2.934 1.00 64.23 H new ATOM 0 HG3 GLU A 27 5.724 17.282 -1.684 1.00 64.23 H new ATOM 388 N ASP A 28 10.001 16.283 0.445 1.00 62.31 N ATOM 389 CA ASP A 28 10.792 15.421 1.318 1.00 74.40 C ATOM 390 C ASP A 28 11.117 16.089 2.652 1.00 73.52 C ATOM 391 O ASP A 28 10.974 15.467 3.706 1.00 2.52 O ATOM 392 CB ASP A 28 12.084 15.000 0.615 1.00 30.01 C ATOM 393 CG ASP A 28 13.074 14.347 1.561 1.00 43.03 C ATOM 394 OD1 ASP A 28 12.872 13.172 1.935 1.00 0.54 O ATOM 395 OD2 ASP A 28 14.067 15.006 1.924 1.00 1.10 O ATOM 0 H ASP A 28 10.459 16.522 -0.435 1.00 62.31 H new ATOM 0 HA ASP A 28 10.188 14.539 1.533 1.00 74.40 H new ATOM 0 HB2 ASP A 28 11.846 14.307 -0.192 1.00 30.01 H new ATOM 0 HB3 ASP A 28 12.546 15.875 0.157 1.00 30.01 H new ATOM 400 N LEU A 29 11.528 17.354 2.617 1.00 5.03 N ATOM 401 CA LEU A 29 11.983 18.029 3.829 1.00 51.12 C ATOM 402 C LEU A 29 10.857 18.189 4.850 1.00 2.11 C ATOM 403 O LEU A 29 11.104 18.157 6.055 1.00 51.34 O ATOM 404 CB LEU A 29 12.656 19.380 3.508 1.00 33.34 C ATOM 405 CG LEU A 29 11.795 20.451 2.819 1.00 22.33 C ATOM 406 CD1 LEU A 29 10.937 21.210 3.825 1.00 24.23 C ATOM 407 CD2 LEU A 29 12.683 21.419 2.049 1.00 31.15 C ATOM 0 H LEU A 29 11.555 17.927 1.773 1.00 5.03 H new ATOM 0 HA LEU A 29 12.739 17.390 4.286 1.00 51.12 H new ATOM 0 HB2 LEU A 29 13.033 19.799 4.441 1.00 33.34 H new ATOM 0 HB3 LEU A 29 13.521 19.184 2.874 1.00 33.34 H new ATOM 0 HG LEU A 29 11.125 19.946 2.123 1.00 22.33 H new ATOM 0 HD11 LEU A 29 10.341 21.959 3.303 1.00 24.23 H new ATOM 0 HD12 LEU A 29 10.275 20.513 4.338 1.00 24.23 H new ATOM 0 HD13 LEU A 29 11.581 21.702 4.554 1.00 24.23 H new ATOM 0 HD21 LEU A 29 12.064 22.174 1.564 1.00 31.15 H new ATOM 0 HD22 LEU A 29 13.375 21.904 2.737 1.00 31.15 H new ATOM 0 HD23 LEU A 29 13.247 20.873 1.293 1.00 31.15 H new ATOM 419 N GLU A 30 9.621 18.330 4.387 1.00 11.00 N ATOM 420 CA GLU A 30 8.501 18.469 5.308 1.00 42.13 C ATOM 421 C GLU A 30 7.952 17.099 5.692 1.00 31.35 C ATOM 422 O GLU A 30 7.342 16.934 6.750 1.00 51.51 O ATOM 423 CB GLU A 30 7.409 19.383 4.725 1.00 54.22 C ATOM 424 CG GLU A 30 6.755 18.888 3.441 1.00 21.42 C ATOM 425 CD GLU A 30 5.584 17.960 3.688 1.00 22.44 C ATOM 426 OE1 GLU A 30 4.540 18.429 4.184 1.00 1.33 O ATOM 427 OE2 GLU A 30 5.695 16.757 3.385 1.00 73.33 O ATOM 0 H GLU A 30 9.372 18.351 3.398 1.00 11.00 H new ATOM 0 HA GLU A 30 8.862 18.948 6.218 1.00 42.13 H new ATOM 0 HB2 GLU A 30 6.633 19.519 5.478 1.00 54.22 H new ATOM 0 HB3 GLU A 30 7.844 20.364 4.535 1.00 54.22 H new ATOM 0 HG2 GLU A 30 6.415 19.745 2.860 1.00 21.42 H new ATOM 0 HG3 GLU A 30 7.500 18.370 2.838 1.00 21.42 H new ATOM 434 N SER A 31 8.205 16.107 4.846 1.00 74.44 N ATOM 435 CA SER A 31 7.780 14.742 5.123 1.00 21.24 C ATOM 436 C SER A 31 8.657 14.107 6.202 1.00 53.25 C ATOM 437 O SER A 31 8.297 13.080 6.775 1.00 4.13 O ATOM 438 CB SER A 31 7.798 13.902 3.845 1.00 2.02 C ATOM 439 OG SER A 31 6.865 14.398 2.901 1.00 72.23 O ATOM 0 H SER A 31 8.702 16.223 3.963 1.00 74.44 H new ATOM 0 HA SER A 31 6.756 14.774 5.496 1.00 21.24 H new ATOM 0 HB2 SER A 31 8.799 13.911 3.413 1.00 2.02 H new ATOM 0 HB3 SER A 31 7.564 12.865 4.084 1.00 2.02 H new ATOM 0 HG SER A 31 6.413 15.185 3.270 1.00 72.23 H new ATOM 445 N VAL A 32 9.803 14.725 6.480 1.00 63.01 N ATOM 446 CA VAL A 32 10.657 14.291 7.579 1.00 23.51 C ATOM 447 C VAL A 32 9.886 14.355 8.894 1.00 53.35 C ATOM 448 O VAL A 32 9.963 13.449 9.722 1.00 55.12 O ATOM 449 CB VAL A 32 11.932 15.156 7.689 1.00 2.22 C ATOM 450 CG1 VAL A 32 12.793 14.711 8.863 1.00 61.11 C ATOM 451 CG2 VAL A 32 12.728 15.107 6.395 1.00 24.01 C ATOM 0 H VAL A 32 10.160 15.526 5.959 1.00 63.01 H new ATOM 0 HA VAL A 32 10.960 13.264 7.374 1.00 23.51 H new ATOM 0 HB VAL A 32 11.625 16.187 7.865 1.00 2.22 H new ATOM 0 HG11 VAL A 32 13.684 15.336 8.918 1.00 61.11 H new ATOM 0 HG12 VAL A 32 12.225 14.807 9.788 1.00 61.11 H new ATOM 0 HG13 VAL A 32 13.087 13.671 8.725 1.00 61.11 H new ATOM 0 HG21 VAL A 32 13.622 15.723 6.494 1.00 24.01 H new ATOM 0 HG22 VAL A 32 13.018 14.078 6.185 1.00 24.01 H new ATOM 0 HG23 VAL A 32 12.116 15.485 5.577 1.00 24.01 H new ATOM 461 N GLY A 33 9.102 15.417 9.053 1.00 51.31 N ATOM 462 CA GLY A 33 8.323 15.597 10.262 1.00 33.13 C ATOM 463 C GLY A 33 7.029 14.801 10.242 1.00 44.44 C ATOM 464 O GLY A 33 6.256 14.837 11.196 1.00 21.33 O ATOM 0 H GLY A 33 8.993 16.159 8.361 1.00 51.31 H new ATOM 0 HA2 GLY A 33 8.919 15.295 11.123 1.00 33.13 H new ATOM 0 HA3 GLY A 33 8.093 16.655 10.389 1.00 33.13 H new ATOM 468 N LYS A 34 6.795 14.072 9.158 1.00 73.44 N ATOM 469 CA LYS A 34 5.589 13.263 9.035 1.00 20.52 C ATOM 470 C LYS A 34 5.764 11.955 9.800 1.00 45.34 C ATOM 471 O LYS A 34 4.791 11.263 10.110 1.00 22.34 O ATOM 472 CB LYS A 34 5.275 12.987 7.561 1.00 52.04 C ATOM 473 CG LYS A 34 3.838 13.307 7.173 1.00 2.02 C ATOM 474 CD LYS A 34 3.514 14.780 7.387 1.00 4.21 C ATOM 475 CE LYS A 34 4.345 15.683 6.488 1.00 41.24 C ATOM 476 NZ LYS A 34 3.970 15.549 5.058 1.00 74.52 N ATOM 0 H LYS A 34 7.421 14.024 8.354 1.00 73.44 H new ATOM 0 HA LYS A 34 4.750 13.812 9.463 1.00 20.52 H new ATOM 0 HB2 LYS A 34 5.950 13.574 6.938 1.00 52.04 H new ATOM 0 HB3 LYS A 34 5.475 11.937 7.346 1.00 52.04 H new ATOM 0 HG2 LYS A 34 3.676 13.047 6.127 1.00 2.02 H new ATOM 0 HG3 LYS A 34 3.156 12.694 7.763 1.00 2.02 H new ATOM 0 HD2 LYS A 34 2.455 14.950 7.192 1.00 4.21 H new ATOM 0 HD3 LYS A 34 3.693 15.043 8.430 1.00 4.21 H new ATOM 0 HE2 LYS A 34 4.218 16.720 6.800 1.00 41.24 H new ATOM 0 HE3 LYS A 34 5.401 15.441 6.609 1.00 41.24 H new ATOM 0 HZ1 LYS A 34 4.821 15.635 4.466 1.00 74.52 H new ATOM 0 HZ2 LYS A 34 3.531 14.620 4.900 1.00 74.52 H new ATOM 0 HZ3 LYS A 34 3.295 16.299 4.804 1.00 74.52 H new ATOM 490 N GLY A 35 7.016 11.642 10.128 1.00 73.44 N ATOM 491 CA GLY A 35 7.316 10.452 10.901 1.00 64.21 C ATOM 492 C GLY A 35 6.706 10.500 12.288 1.00 14.14 C ATOM 493 O GLY A 35 6.438 9.462 12.894 1.00 44.40 O ATOM 0 H GLY A 35 7.832 12.197 9.869 1.00 73.44 H new ATOM 0 HA2 GLY A 35 6.944 9.574 10.373 1.00 64.21 H new ATOM 0 HA3 GLY A 35 8.397 10.339 10.985 1.00 64.21 H new ATOM 497 N ALA A 36 6.465 11.714 12.776 1.00 23.33 N ATOM 498 CA ALA A 36 5.848 11.915 14.081 1.00 75.35 C ATOM 499 C ALA A 36 4.421 11.373 14.097 1.00 41.51 C ATOM 500 O ALA A 36 3.869 11.075 15.158 1.00 60.24 O ATOM 501 CB ALA A 36 5.862 13.390 14.453 1.00 35.32 C ATOM 0 H ALA A 36 6.690 12.578 12.282 1.00 23.33 H new ATOM 0 HA ALA A 36 6.428 11.364 14.821 1.00 75.35 H new ATOM 0 HB1 ALA A 36 5.398 13.523 15.430 1.00 35.32 H new ATOM 0 HB2 ALA A 36 6.891 13.746 14.489 1.00 35.32 H new ATOM 0 HB3 ALA A 36 5.307 13.959 13.707 1.00 35.32 H new ATOM 507 N VAL A 37 3.833 11.246 12.916 1.00 55.14 N ATOM 508 CA VAL A 37 2.504 10.675 12.785 1.00 33.55 C ATOM 509 C VAL A 37 2.609 9.198 12.430 1.00 34.25 C ATOM 510 O VAL A 37 2.052 8.337 13.113 1.00 70.53 O ATOM 511 CB VAL A 37 1.676 11.391 11.694 1.00 74.32 C ATOM 512 CG1 VAL A 37 0.271 10.808 11.610 1.00 25.44 C ATOM 513 CG2 VAL A 37 1.622 12.886 11.953 1.00 23.14 C ATOM 0 H VAL A 37 4.258 11.532 12.034 1.00 55.14 H new ATOM 0 HA VAL A 37 1.999 10.803 13.742 1.00 33.55 H new ATOM 0 HB VAL A 37 2.169 11.229 10.735 1.00 74.32 H new ATOM 0 HG11 VAL A 37 -0.293 11.328 10.835 1.00 25.44 H new ATOM 0 HG12 VAL A 37 0.331 9.748 11.365 1.00 25.44 H new ATOM 0 HG13 VAL A 37 -0.232 10.931 12.569 1.00 25.44 H new ATOM 0 HG21 VAL A 37 1.034 13.369 11.173 1.00 23.14 H new ATOM 0 HG22 VAL A 37 1.160 13.071 12.923 1.00 23.14 H new ATOM 0 HG23 VAL A 37 2.633 13.293 11.950 1.00 23.14 H new ATOM 523 N HIS A 38 3.359 8.922 11.374 1.00 61.12 N ATOM 524 CA HIS A 38 3.471 7.574 10.827 1.00 35.50 C ATOM 525 C HIS A 38 4.383 6.679 11.674 1.00 34.44 C ATOM 526 O HIS A 38 3.913 5.777 12.365 1.00 53.30 O ATOM 527 CB HIS A 38 3.987 7.658 9.378 1.00 45.41 C ATOM 528 CG HIS A 38 4.341 6.338 8.760 1.00 72.23 C ATOM 529 ND1 HIS A 38 5.642 5.940 8.549 1.00 51.42 N ATOM 530 CD2 HIS A 38 3.562 5.334 8.290 1.00 1.31 C ATOM 531 CE1 HIS A 38 5.651 4.748 7.985 1.00 75.21 C ATOM 532 NE2 HIS A 38 4.402 4.357 7.815 1.00 62.42 N ATOM 0 H HIS A 38 3.906 9.621 10.872 1.00 61.12 H new ATOM 0 HA HIS A 38 2.482 7.116 10.842 1.00 35.50 H new ATOM 0 HB2 HIS A 38 3.226 8.139 8.763 1.00 45.41 H new ATOM 0 HB3 HIS A 38 4.867 8.301 9.357 1.00 45.41 H new ATOM 0 HD1 HIS A 38 6.471 6.483 8.791 1.00 51.42 H new ATOM 0 HD2 HIS A 38 2.482 5.307 8.289 1.00 1.31 H new ATOM 0 HE1 HIS A 38 6.531 4.187 7.709 1.00 75.21 H new ATOM 541 N ASP A 39 5.680 6.960 11.624 1.00 53.54 N ATOM 542 CA ASP A 39 6.717 6.077 12.170 1.00 20.03 C ATOM 543 C ASP A 39 6.536 5.808 13.661 1.00 51.04 C ATOM 544 O ASP A 39 6.736 4.681 14.120 1.00 53.21 O ATOM 545 CB ASP A 39 8.101 6.686 11.907 1.00 14.40 C ATOM 546 CG ASP A 39 8.414 6.788 10.422 1.00 14.52 C ATOM 547 OD1 ASP A 39 7.608 7.388 9.677 1.00 50.33 O ATOM 548 OD2 ASP A 39 9.467 6.277 9.994 1.00 11.33 O ATOM 0 H ASP A 39 6.049 7.812 11.202 1.00 53.54 H new ATOM 0 HA ASP A 39 6.628 5.116 11.663 1.00 20.03 H new ATOM 0 HB2 ASP A 39 8.150 7.678 12.355 1.00 14.40 H new ATOM 0 HB3 ASP A 39 8.862 6.078 12.396 1.00 14.40 H new ATOM 553 N VAL A 40 6.144 6.836 14.404 1.00 61.34 N ATOM 554 CA VAL A 40 5.948 6.724 15.850 1.00 52.54 C ATOM 555 C VAL A 40 5.037 5.549 16.212 1.00 14.32 C ATOM 556 O VAL A 40 5.341 4.780 17.124 1.00 53.23 O ATOM 557 CB VAL A 40 5.372 8.030 16.439 1.00 60.54 C ATOM 558 CG1 VAL A 40 5.051 7.873 17.920 1.00 61.01 C ATOM 559 CG2 VAL A 40 6.353 9.169 16.237 1.00 20.01 C ATOM 0 H VAL A 40 5.954 7.765 14.028 1.00 61.34 H new ATOM 0 HA VAL A 40 6.930 6.542 16.286 1.00 52.54 H new ATOM 0 HB VAL A 40 4.444 8.257 15.914 1.00 60.54 H new ATOM 0 HG11 VAL A 40 4.647 8.809 18.306 1.00 61.01 H new ATOM 0 HG12 VAL A 40 4.315 7.079 18.051 1.00 61.01 H new ATOM 0 HG13 VAL A 40 5.960 7.618 18.464 1.00 61.01 H new ATOM 0 HG21 VAL A 40 5.938 10.086 16.656 1.00 20.01 H new ATOM 0 HG22 VAL A 40 7.292 8.934 16.738 1.00 20.01 H new ATOM 0 HG23 VAL A 40 6.536 9.307 15.171 1.00 20.01 H new ATOM 569 N LYS A 41 3.939 5.398 15.487 1.00 15.31 N ATOM 570 CA LYS A 41 3.010 4.309 15.755 1.00 31.24 C ATOM 571 C LYS A 41 3.319 3.087 14.900 1.00 42.53 C ATOM 572 O LYS A 41 3.105 1.958 15.330 1.00 33.32 O ATOM 573 CB LYS A 41 1.564 4.744 15.517 1.00 75.20 C ATOM 574 CG LYS A 41 1.029 5.704 16.564 1.00 12.14 C ATOM 575 CD LYS A 41 -0.487 5.778 16.505 1.00 64.01 C ATOM 576 CE LYS A 41 -1.045 6.634 17.627 1.00 24.21 C ATOM 577 NZ LYS A 41 -2.521 6.503 17.755 1.00 3.43 N ATOM 0 H LYS A 41 3.670 6.009 14.716 1.00 15.31 H new ATOM 0 HA LYS A 41 3.132 4.041 16.804 1.00 31.24 H new ATOM 0 HB2 LYS A 41 1.494 5.215 14.537 1.00 75.20 H new ATOM 0 HB3 LYS A 41 0.928 3.859 15.492 1.00 75.20 H new ATOM 0 HG2 LYS A 41 1.343 5.379 17.556 1.00 12.14 H new ATOM 0 HG3 LYS A 41 1.452 6.696 16.404 1.00 12.14 H new ATOM 0 HD2 LYS A 41 -0.795 6.190 15.544 1.00 64.01 H new ATOM 0 HD3 LYS A 41 -0.904 4.773 16.570 1.00 64.01 H new ATOM 0 HE2 LYS A 41 -0.574 6.349 18.568 1.00 24.21 H new ATOM 0 HE3 LYS A 41 -0.789 7.678 17.446 1.00 24.21 H new ATOM 0 HZ1 LYS A 41 -2.857 7.105 18.534 1.00 3.43 H new ATOM 0 HZ2 LYS A 41 -2.974 6.800 16.867 1.00 3.43 H new ATOM 0 HZ3 LYS A 41 -2.766 5.512 17.954 1.00 3.43 H new ATOM 591 N ASP A 42 3.839 3.316 13.698 1.00 74.23 N ATOM 592 CA ASP A 42 4.089 2.235 12.740 1.00 14.23 C ATOM 593 C ASP A 42 4.976 1.142 13.325 1.00 32.35 C ATOM 594 O ASP A 42 4.772 -0.037 13.049 1.00 33.21 O ATOM 595 CB ASP A 42 4.723 2.779 11.458 1.00 33.10 C ATOM 596 CG ASP A 42 5.044 1.676 10.468 1.00 21.12 C ATOM 597 OD1 ASP A 42 4.111 1.166 9.813 1.00 3.11 O ATOM 598 OD2 ASP A 42 6.230 1.310 10.343 1.00 11.34 O ATOM 0 H ASP A 42 4.098 4.243 13.360 1.00 74.23 H new ATOM 0 HA ASP A 42 3.120 1.794 12.506 1.00 14.23 H new ATOM 0 HB2 ASP A 42 4.045 3.496 10.994 1.00 33.10 H new ATOM 0 HB3 ASP A 42 5.636 3.319 11.707 1.00 33.10 H new ATOM 603 N VAL A 43 5.942 1.528 14.146 1.00 74.33 N ATOM 604 CA VAL A 43 6.860 0.566 14.742 1.00 23.41 C ATOM 605 C VAL A 43 6.119 -0.465 15.603 1.00 35.12 C ATOM 606 O VAL A 43 6.474 -1.644 15.614 1.00 5.22 O ATOM 607 CB VAL A 43 7.949 1.272 15.585 1.00 23.22 C ATOM 608 CG1 VAL A 43 7.331 2.109 16.695 1.00 72.41 C ATOM 609 CG2 VAL A 43 8.933 0.258 16.154 1.00 64.53 C ATOM 0 H VAL A 43 6.111 2.497 14.415 1.00 74.33 H new ATOM 0 HA VAL A 43 7.344 0.041 13.918 1.00 23.41 H new ATOM 0 HB VAL A 43 8.496 1.946 14.926 1.00 23.22 H new ATOM 0 HG11 VAL A 43 8.121 2.592 17.269 1.00 72.41 H new ATOM 0 HG12 VAL A 43 6.682 2.869 16.259 1.00 72.41 H new ATOM 0 HG13 VAL A 43 6.746 1.466 17.353 1.00 72.41 H new ATOM 0 HG21 VAL A 43 9.690 0.776 16.743 1.00 64.53 H new ATOM 0 HG22 VAL A 43 8.400 -0.449 16.790 1.00 64.53 H new ATOM 0 HG23 VAL A 43 9.414 -0.280 15.337 1.00 64.53 H new ATOM 619 N LEU A 44 5.076 -0.026 16.302 1.00 24.53 N ATOM 620 CA LEU A 44 4.342 -0.909 17.202 1.00 63.02 C ATOM 621 C LEU A 44 3.060 -1.425 16.552 1.00 53.05 C ATOM 622 O LEU A 44 2.519 -2.454 16.954 1.00 44.31 O ATOM 623 CB LEU A 44 4.041 -0.192 18.530 1.00 12.14 C ATOM 624 CG LEU A 44 3.338 1.170 18.423 1.00 2.14 C ATOM 625 CD1 LEU A 44 1.828 1.005 18.333 1.00 62.34 C ATOM 626 CD2 LEU A 44 3.712 2.059 19.603 1.00 21.44 C ATOM 0 H LEU A 44 4.722 0.930 16.263 1.00 24.53 H new ATOM 0 HA LEU A 44 4.970 -1.774 17.414 1.00 63.02 H new ATOM 0 HB2 LEU A 44 3.423 -0.849 19.141 1.00 12.14 H new ATOM 0 HB3 LEU A 44 4.981 -0.051 19.064 1.00 12.14 H new ATOM 0 HG LEU A 44 3.676 1.651 17.505 1.00 2.14 H new ATOM 0 HD11 LEU A 44 1.359 1.986 18.258 1.00 62.34 H new ATOM 0 HD12 LEU A 44 1.578 0.415 17.451 1.00 62.34 H new ATOM 0 HD13 LEU A 44 1.464 0.496 19.225 1.00 62.34 H new ATOM 0 HD21 LEU A 44 3.205 3.019 19.510 1.00 21.44 H new ATOM 0 HD22 LEU A 44 3.409 1.577 20.532 1.00 21.44 H new ATOM 0 HD23 LEU A 44 4.790 2.218 19.612 1.00 21.44 H new ATOM 638 N ASP A 45 2.576 -0.706 15.551 1.00 43.12 N ATOM 639 CA ASP A 45 1.373 -1.107 14.835 1.00 14.43 C ATOM 640 C ASP A 45 1.718 -2.171 13.802 1.00 42.24 C ATOM 641 O ASP A 45 1.051 -3.199 13.698 1.00 31.22 O ATOM 642 CB ASP A 45 0.739 0.109 14.153 1.00 1.41 C ATOM 643 CG ASP A 45 -0.596 -0.202 13.507 1.00 1.14 C ATOM 644 OD1 ASP A 45 -0.612 -0.643 12.342 1.00 64.10 O ATOM 645 OD2 ASP A 45 -1.640 0.020 14.155 1.00 72.54 O ATOM 0 H ASP A 45 2.998 0.160 15.215 1.00 43.12 H new ATOM 0 HA ASP A 45 0.657 -1.522 15.544 1.00 14.43 H new ATOM 0 HB2 ASP A 45 0.604 0.902 14.889 1.00 1.41 H new ATOM 0 HB3 ASP A 45 1.423 0.491 13.395 1.00 1.41 H new ATOM 650 N SER A 46 2.783 -1.918 13.056 1.00 75.31 N ATOM 651 CA SER A 46 3.276 -2.856 12.065 1.00 23.13 C ATOM 652 C SER A 46 4.460 -3.629 12.643 1.00 4.32 C ATOM 653 O SER A 46 5.527 -3.712 12.031 1.00 25.24 O ATOM 654 CB SER A 46 3.706 -2.096 10.810 1.00 52.41 C ATOM 655 OG SER A 46 2.774 -1.073 10.487 1.00 23.42 O ATOM 0 H SER A 46 3.327 -1.058 13.122 1.00 75.31 H new ATOM 0 HA SER A 46 2.486 -3.559 11.800 1.00 23.13 H new ATOM 0 HB2 SER A 46 4.692 -1.658 10.966 1.00 52.41 H new ATOM 0 HB3 SER A 46 3.794 -2.789 9.974 1.00 52.41 H new ATOM 0 HG SER A 46 3.250 -0.305 10.107 1.00 23.42 H new ATOM 661 N VAL A 47 4.269 -4.174 13.836 1.00 70.41 N ATOM 662 CA VAL A 47 5.331 -4.881 14.535 1.00 40.32 C ATOM 663 C VAL A 47 5.469 -6.316 14.024 1.00 75.44 C ATOM 664 O VAL A 47 4.472 -6.997 13.771 1.00 60.10 O ATOM 665 CB VAL A 47 5.087 -4.881 16.065 1.00 51.31 C ATOM 666 CG1 VAL A 47 3.778 -5.577 16.419 1.00 15.22 C ATOM 667 CG2 VAL A 47 6.251 -5.523 16.804 1.00 32.31 C ATOM 0 H VAL A 47 3.384 -4.139 14.342 1.00 70.41 H new ATOM 0 HA VAL A 47 6.263 -4.353 14.333 1.00 40.32 H new ATOM 0 HB VAL A 47 5.011 -3.841 16.384 1.00 51.31 H new ATOM 0 HG11 VAL A 47 3.637 -5.559 17.500 1.00 15.22 H new ATOM 0 HG12 VAL A 47 2.949 -5.060 15.937 1.00 15.22 H new ATOM 0 HG13 VAL A 47 3.811 -6.610 16.074 1.00 15.22 H new ATOM 0 HG21 VAL A 47 6.053 -5.510 17.876 1.00 32.31 H new ATOM 0 HG22 VAL A 47 6.370 -6.554 16.470 1.00 32.31 H new ATOM 0 HG23 VAL A 47 7.165 -4.966 16.597 1.00 32.31 H new ATOM 677 N LEU A 48 6.703 -6.758 13.839 1.00 30.21 N ATOM 678 CA LEU A 48 6.961 -8.115 13.389 1.00 21.32 C ATOM 679 C LEU A 48 7.027 -9.066 14.581 1.00 21.13 C ATOM 680 O LEU A 48 6.272 -10.058 14.588 1.00 13.31 O ATOM 681 CB LEU A 48 8.240 -8.179 12.535 1.00 63.44 C ATOM 682 CG LEU A 48 9.503 -7.545 13.137 1.00 11.20 C ATOM 683 CD1 LEU A 48 10.333 -8.578 13.888 1.00 2.44 C ATOM 684 CD2 LEU A 48 10.335 -6.889 12.045 1.00 12.31 C ATOM 685 OXT LEU A 48 7.795 -8.797 15.529 1.00 0.00 O ATOM 0 H LEU A 48 7.540 -6.197 13.994 1.00 30.21 H new ATOM 0 HA LEU A 48 6.135 -8.434 12.754 1.00 21.32 H new ATOM 0 HB2 LEU A 48 8.454 -9.226 12.320 1.00 63.44 H new ATOM 0 HB3 LEU A 48 8.037 -7.693 11.581 1.00 63.44 H new ATOM 0 HG LEU A 48 9.191 -6.782 13.850 1.00 11.20 H new ATOM 0 HD11 LEU A 48 11.220 -8.100 14.303 1.00 2.44 H new ATOM 0 HD12 LEU A 48 9.739 -9.004 14.696 1.00 2.44 H new ATOM 0 HD13 LEU A 48 10.635 -9.370 13.203 1.00 2.44 H new ATOM 0 HD21 LEU A 48 11.227 -6.444 12.485 1.00 12.31 H new ATOM 0 HD22 LEU A 48 10.629 -7.639 11.311 1.00 12.31 H new ATOM 0 HD23 LEU A 48 9.746 -6.113 11.555 1.00 12.31 H new TER 697 LEU A 48