USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=10 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+ 161:sc= 1.31 (180deg=1.09) USER MOD Single : A 1 SER OG : rot 180:sc= 0.022 USER MOD Single : A 2 SER OG : rot 180:sc= 0.263 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0606 (180deg=-0.345) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= 0.423 (180deg=0.345) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= 2.51 (180deg=2.4) USER MOD Single : A 31 SER OG : rot -100:sc= 0.0761 USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= -0.179 (180deg=-0.664) USER MOD Single : A 38 HIS : no HD1:sc= -0.357 X(o=-0.36,f=0.072) USER MOD Single : A 41 LYS NZ :NH3+ 178:sc= 2.28 (180deg=2.23) USER MOD Single : A 46 SER OG : rot -38:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 26.800 4.504 39.922 1.00 74.02 N ATOM 2 CA SER A 1 27.239 5.385 41.025 1.00 53.42 C ATOM 3 C SER A 1 28.754 5.546 41.007 1.00 73.44 C ATOM 4 O SER A 1 29.484 4.700 41.525 1.00 33.42 O ATOM 5 CB SER A 1 26.786 4.803 42.367 1.00 74.43 C ATOM 6 OG SER A 1 25.397 4.507 42.352 1.00 3.13 O ATOM 0 H1 SER A 1 25.845 4.145 40.124 1.00 74.02 H new ATOM 0 H2 SER A 1 26.787 5.042 39.032 1.00 74.02 H new ATOM 0 H3 SER A 1 27.459 3.704 39.833 1.00 74.02 H new ATOM 0 HA SER A 1 26.786 6.367 40.891 1.00 53.42 H new ATOM 0 HB2 SER A 1 27.352 3.897 42.584 1.00 74.43 H new ATOM 0 HB3 SER A 1 27.001 5.512 43.166 1.00 74.43 H new ATOM 0 HG SER A 1 25.132 4.135 43.219 1.00 3.13 H new ATOM 14 N SER A 2 29.221 6.623 40.391 1.00 3.41 N ATOM 15 CA SER A 2 30.640 6.893 40.290 1.00 41.21 C ATOM 16 C SER A 2 30.845 8.308 39.759 1.00 43.42 C ATOM 17 O SER A 2 29.924 9.131 39.789 1.00 70.13 O ATOM 18 CB SER A 2 31.305 5.863 39.361 1.00 20.02 C ATOM 19 OG SER A 2 32.719 5.954 39.408 1.00 11.04 O ATOM 0 H SER A 2 28.628 7.327 39.951 1.00 3.41 H new ATOM 0 HA SER A 2 31.101 6.813 41.274 1.00 41.21 H new ATOM 0 HB2 SER A 2 30.995 4.859 39.649 1.00 20.02 H new ATOM 0 HB3 SER A 2 30.963 6.021 38.338 1.00 20.02 H new ATOM 0 HG SER A 2 33.110 5.285 38.808 1.00 11.04 H new ATOM 25 N LEU A 3 32.046 8.588 39.282 1.00 53.34 N ATOM 26 CA LEU A 3 32.355 9.871 38.680 1.00 15.34 C ATOM 27 C LEU A 3 32.367 9.754 37.162 1.00 72.01 C ATOM 28 O LEU A 3 32.796 10.666 36.461 1.00 70.00 O ATOM 29 CB LEU A 3 33.701 10.404 39.206 1.00 30.34 C ATOM 30 CG LEU A 3 34.850 9.386 39.300 1.00 12.55 C ATOM 31 CD1 LEU A 3 35.347 8.973 37.921 1.00 24.32 C ATOM 32 CD2 LEU A 3 35.992 9.959 40.122 1.00 41.20 C ATOM 0 H LEU A 3 32.830 7.935 39.301 1.00 53.34 H new ATOM 0 HA LEU A 3 31.580 10.584 38.959 1.00 15.34 H new ATOM 0 HB2 LEU A 3 34.021 11.221 38.560 1.00 30.34 H new ATOM 0 HB3 LEU A 3 33.537 10.827 40.197 1.00 30.34 H new ATOM 0 HG LEU A 3 34.466 8.494 39.794 1.00 12.55 H new ATOM 0 HD11 LEU A 3 36.159 8.253 38.027 1.00 24.32 H new ATOM 0 HD12 LEU A 3 34.530 8.518 37.361 1.00 24.32 H new ATOM 0 HD13 LEU A 3 35.709 9.851 37.387 1.00 24.32 H new ATOM 0 HD21 LEU A 3 36.799 9.229 40.181 1.00 41.20 H new ATOM 0 HD22 LEU A 3 36.360 10.869 39.649 1.00 41.20 H new ATOM 0 HD23 LEU A 3 35.637 10.190 41.126 1.00 41.20 H new ATOM 44 N LEU A 4 31.875 8.630 36.662 1.00 44.20 N ATOM 45 CA LEU A 4 31.899 8.359 35.232 1.00 32.02 C ATOM 46 C LEU A 4 30.599 8.824 34.581 1.00 52.11 C ATOM 47 O LEU A 4 30.611 9.668 33.686 1.00 51.11 O ATOM 48 CB LEU A 4 32.122 6.856 34.990 1.00 43.11 C ATOM 49 CG LEU A 4 32.585 6.454 33.576 1.00 34.25 C ATOM 50 CD1 LEU A 4 33.088 5.022 33.582 1.00 31.44 C ATOM 51 CD2 LEU A 4 31.463 6.597 32.557 1.00 5.34 C ATOM 0 H LEU A 4 31.454 7.891 37.225 1.00 44.20 H new ATOM 0 HA LEU A 4 32.722 8.912 34.779 1.00 32.02 H new ATOM 0 HB2 LEU A 4 32.862 6.500 35.707 1.00 43.11 H new ATOM 0 HB3 LEU A 4 31.191 6.333 35.207 1.00 43.11 H new ATOM 0 HG LEU A 4 33.392 7.127 33.288 1.00 34.25 H new ATOM 0 HD11 LEU A 4 33.413 4.746 32.579 1.00 31.44 H new ATOM 0 HD12 LEU A 4 33.927 4.934 34.272 1.00 31.44 H new ATOM 0 HD13 LEU A 4 32.286 4.356 33.899 1.00 31.44 H new ATOM 0 HD21 LEU A 4 31.827 6.305 31.572 1.00 5.34 H new ATOM 0 HD22 LEU A 4 30.629 5.955 32.841 1.00 5.34 H new ATOM 0 HD23 LEU A 4 31.128 7.634 32.527 1.00 5.34 H new ATOM 63 N GLU A 5 29.481 8.289 35.058 1.00 5.03 N ATOM 64 CA GLU A 5 28.187 8.533 34.433 1.00 4.54 C ATOM 65 C GLU A 5 27.614 9.878 34.869 1.00 32.11 C ATOM 66 O GLU A 5 26.974 10.578 34.083 1.00 24.44 O ATOM 67 CB GLU A 5 27.195 7.397 34.756 1.00 41.20 C ATOM 68 CG GLU A 5 26.770 7.302 36.220 1.00 64.31 C ATOM 69 CD GLU A 5 27.818 6.676 37.122 1.00 24.14 C ATOM 70 OE1 GLU A 5 28.845 7.327 37.396 1.00 50.44 O ATOM 71 OE2 GLU A 5 27.604 5.531 37.575 1.00 54.23 O ATOM 0 H GLU A 5 29.445 7.682 35.877 1.00 5.03 H new ATOM 0 HA GLU A 5 28.340 8.559 33.354 1.00 4.54 H new ATOM 0 HB2 GLU A 5 26.303 7.530 34.143 1.00 41.20 H new ATOM 0 HB3 GLU A 5 27.645 6.449 34.463 1.00 41.20 H new ATOM 0 HG2 GLU A 5 26.538 8.302 36.587 1.00 64.31 H new ATOM 0 HG3 GLU A 5 25.852 6.718 36.285 1.00 64.31 H new ATOM 78 N LYS A 6 27.854 10.242 36.121 1.00 24.45 N ATOM 79 CA LYS A 6 27.325 11.484 36.664 1.00 61.21 C ATOM 80 C LYS A 6 28.443 12.484 36.916 1.00 61.32 C ATOM 81 O LYS A 6 28.188 13.659 37.183 1.00 20.14 O ATOM 82 CB LYS A 6 26.556 11.210 37.956 1.00 4.31 C ATOM 83 CG LYS A 6 25.337 10.326 37.755 1.00 0.02 C ATOM 84 CD LYS A 6 24.590 10.102 39.059 1.00 62.31 C ATOM 85 CE LYS A 6 24.153 11.418 39.686 1.00 64.11 C ATOM 86 NZ LYS A 6 23.292 11.215 40.879 1.00 70.51 N ATOM 0 H LYS A 6 28.411 9.696 36.778 1.00 24.45 H new ATOM 0 HA LYS A 6 26.642 11.915 35.932 1.00 61.21 H new ATOM 0 HB2 LYS A 6 27.225 10.737 38.675 1.00 4.31 H new ATOM 0 HB3 LYS A 6 26.240 12.158 38.391 1.00 4.31 H new ATOM 0 HG2 LYS A 6 24.669 10.786 37.026 1.00 0.02 H new ATOM 0 HG3 LYS A 6 25.647 9.366 37.342 1.00 0.02 H new ATOM 0 HD2 LYS A 6 23.716 9.477 38.876 1.00 62.31 H new ATOM 0 HD3 LYS A 6 25.229 9.560 39.757 1.00 62.31 H new ATOM 0 HE2 LYS A 6 25.034 11.993 39.970 1.00 64.11 H new ATOM 0 HE3 LYS A 6 23.612 12.008 38.946 1.00 64.11 H new ATOM 0 HZ1 LYS A 6 23.019 12.139 41.272 1.00 70.51 H new ATOM 0 HZ2 LYS A 6 22.437 10.689 40.605 1.00 70.51 H new ATOM 0 HZ3 LYS A 6 23.815 10.675 41.597 1.00 70.51 H new ATOM 100 N GLY A 7 29.679 12.020 36.819 1.00 30.22 N ATOM 101 CA GLY A 7 30.810 12.894 37.055 1.00 33.41 C ATOM 102 C GLY A 7 31.113 13.758 35.854 1.00 52.42 C ATOM 103 O GLY A 7 31.155 14.984 35.956 1.00 32.23 O ATOM 0 H GLY A 7 29.920 11.058 36.582 1.00 30.22 H new ATOM 0 HA2 GLY A 7 30.605 13.529 37.917 1.00 33.41 H new ATOM 0 HA3 GLY A 7 31.687 12.295 37.302 1.00 33.41 H new ATOM 107 N LEU A 8 31.322 13.123 34.713 1.00 31.52 N ATOM 108 CA LEU A 8 31.589 13.846 33.481 1.00 74.21 C ATOM 109 C LEU A 8 30.288 14.293 32.829 1.00 55.30 C ATOM 110 O LEU A 8 29.523 13.474 32.315 1.00 13.30 O ATOM 111 CB LEU A 8 32.402 12.991 32.495 1.00 72.04 C ATOM 112 CG LEU A 8 33.912 12.901 32.766 1.00 70.01 C ATOM 113 CD1 LEU A 8 34.523 14.290 32.846 1.00 52.31 C ATOM 114 CD2 LEU A 8 34.199 12.115 34.037 1.00 2.51 C ATOM 0 H LEU A 8 31.312 12.108 34.614 1.00 31.52 H new ATOM 0 HA LEU A 8 32.179 14.726 33.738 1.00 74.21 H new ATOM 0 HB2 LEU A 8 31.992 11.981 32.497 1.00 72.04 H new ATOM 0 HB3 LEU A 8 32.256 13.392 31.492 1.00 72.04 H new ATOM 0 HG LEU A 8 34.371 12.367 31.933 1.00 70.01 H new ATOM 0 HD11 LEU A 8 35.593 14.206 33.038 1.00 52.31 H new ATOM 0 HD12 LEU A 8 34.364 14.812 31.903 1.00 52.31 H new ATOM 0 HD13 LEU A 8 34.052 14.849 33.654 1.00 52.31 H new ATOM 0 HD21 LEU A 8 35.276 12.069 34.201 1.00 2.51 H new ATOM 0 HD22 LEU A 8 33.723 12.608 34.885 1.00 2.51 H new ATOM 0 HD23 LEU A 8 33.804 11.104 33.937 1.00 2.51 H new ATOM 126 N ASP A 9 30.046 15.598 32.842 1.00 41.23 N ATOM 127 CA ASP A 9 28.846 16.161 32.233 1.00 53.03 C ATOM 128 C ASP A 9 28.941 16.065 30.713 1.00 32.44 C ATOM 129 O ASP A 9 27.953 16.236 29.999 1.00 31.10 O ATOM 130 CB ASP A 9 28.650 17.616 32.664 1.00 24.55 C ATOM 131 CG ASP A 9 27.342 18.203 32.170 1.00 25.22 C ATOM 132 OD1 ASP A 9 26.287 17.919 32.784 1.00 73.31 O ATOM 133 OD2 ASP A 9 27.363 18.965 31.183 1.00 75.33 O ATOM 0 H ASP A 9 30.665 16.288 33.268 1.00 41.23 H new ATOM 0 HA ASP A 9 27.983 15.588 32.572 1.00 53.03 H new ATOM 0 HB2 ASP A 9 28.682 17.676 33.752 1.00 24.55 H new ATOM 0 HB3 ASP A 9 29.478 18.217 32.287 1.00 24.55 H new ATOM 138 N GLY A 10 30.144 15.759 30.231 1.00 33.32 N ATOM 139 CA GLY A 10 30.361 15.556 28.808 1.00 13.51 C ATOM 140 C GLY A 10 29.497 14.439 28.247 1.00 62.55 C ATOM 141 O GLY A 10 29.200 14.420 27.054 1.00 31.42 O ATOM 0 H GLY A 10 30.979 15.647 30.807 1.00 33.32 H new ATOM 0 HA2 GLY A 10 30.146 16.482 28.274 1.00 13.51 H new ATOM 0 HA3 GLY A 10 31.411 15.323 28.632 1.00 13.51 H new ATOM 145 N ALA A 11 29.088 13.516 29.114 1.00 52.31 N ATOM 146 CA ALA A 11 28.201 12.427 28.719 1.00 34.51 C ATOM 147 C ALA A 11 26.811 12.961 28.373 1.00 24.33 C ATOM 148 O ALA A 11 26.059 12.344 27.615 1.00 32.22 O ATOM 149 CB ALA A 11 28.113 11.385 29.827 1.00 5.34 C ATOM 0 H ALA A 11 29.358 13.501 30.097 1.00 52.31 H new ATOM 0 HA ALA A 11 28.615 11.952 27.829 1.00 34.51 H new ATOM 0 HB1 ALA A 11 27.448 10.579 29.517 1.00 5.34 H new ATOM 0 HB2 ALA A 11 29.105 10.980 30.025 1.00 5.34 H new ATOM 0 HB3 ALA A 11 27.723 11.849 30.733 1.00 5.34 H new ATOM 155 N LYS A 12 26.484 14.120 28.931 1.00 41.24 N ATOM 156 CA LYS A 12 25.211 14.775 28.669 1.00 4.20 C ATOM 157 C LYS A 12 25.364 15.721 27.485 1.00 2.42 C ATOM 158 O LYS A 12 24.488 15.818 26.624 1.00 24.44 O ATOM 159 CB LYS A 12 24.751 15.555 29.903 1.00 41.01 C ATOM 160 CG LYS A 12 24.847 14.770 31.204 1.00 25.42 C ATOM 161 CD LYS A 12 23.914 13.572 31.220 1.00 31.41 C ATOM 162 CE LYS A 12 24.031 12.802 32.528 1.00 33.20 C ATOM 163 NZ LYS A 12 23.718 13.661 33.704 1.00 20.33 N ATOM 0 H LYS A 12 27.091 14.629 29.574 1.00 41.24 H new ATOM 0 HA LYS A 12 24.461 14.019 28.437 1.00 4.20 H new ATOM 0 HB2 LYS A 12 25.351 16.461 29.992 1.00 41.01 H new ATOM 0 HB3 LYS A 12 23.718 15.870 29.756 1.00 41.01 H new ATOM 0 HG2 LYS A 12 25.873 14.431 31.347 1.00 25.42 H new ATOM 0 HG3 LYS A 12 24.608 15.426 32.041 1.00 25.42 H new ATOM 0 HD2 LYS A 12 22.886 13.906 31.082 1.00 31.41 H new ATOM 0 HD3 LYS A 12 24.149 12.913 30.384 1.00 31.41 H new ATOM 0 HE2 LYS A 12 23.353 11.949 32.510 1.00 33.20 H new ATOM 0 HE3 LYS A 12 25.041 12.404 32.627 1.00 33.20 H new ATOM 0 HZ1 LYS A 12 23.542 13.061 34.535 1.00 20.33 H new ATOM 0 HZ2 LYS A 12 24.522 14.292 33.897 1.00 20.33 H new ATOM 0 HZ3 LYS A 12 22.871 14.231 33.502 1.00 20.33 H new ATOM 177 N LYS A 13 26.502 16.405 27.442 1.00 62.41 N ATOM 178 CA LYS A 13 26.806 17.340 26.362 1.00 73.00 C ATOM 179 C LYS A 13 26.959 16.601 25.034 1.00 4.31 C ATOM 180 O LYS A 13 26.831 17.193 23.963 1.00 73.02 O ATOM 181 CB LYS A 13 28.082 18.129 26.687 1.00 43.43 C ATOM 182 CG LYS A 13 28.399 19.240 25.693 1.00 72.13 C ATOM 183 CD LYS A 13 27.304 20.292 25.674 1.00 21.45 C ATOM 184 CE LYS A 13 27.534 21.315 24.577 1.00 22.42 C ATOM 185 NZ LYS A 13 26.477 22.358 24.559 1.00 35.13 N ATOM 0 H LYS A 13 27.235 16.329 28.148 1.00 62.41 H new ATOM 0 HA LYS A 13 25.976 18.040 26.268 1.00 73.00 H new ATOM 0 HB2 LYS A 13 27.984 18.564 27.682 1.00 43.43 H new ATOM 0 HB3 LYS A 13 28.924 17.438 26.723 1.00 43.43 H new ATOM 0 HG2 LYS A 13 29.349 19.706 25.955 1.00 72.13 H new ATOM 0 HG3 LYS A 13 28.516 18.816 24.696 1.00 72.13 H new ATOM 0 HD2 LYS A 13 26.338 19.810 25.526 1.00 21.45 H new ATOM 0 HD3 LYS A 13 27.265 20.795 26.640 1.00 21.45 H new ATOM 0 HE2 LYS A 13 28.506 21.787 24.719 1.00 22.42 H new ATOM 0 HE3 LYS A 13 27.562 20.811 23.611 1.00 22.42 H new ATOM 0 HZ1 LYS A 13 26.786 23.156 23.968 1.00 35.13 H new ATOM 0 HZ2 LYS A 13 25.600 21.957 24.168 1.00 35.13 H new ATOM 0 HZ3 LYS A 13 26.303 22.693 25.528 1.00 35.13 H new ATOM 199 N ALA A 14 27.229 15.303 25.114 1.00 53.20 N ATOM 200 CA ALA A 14 27.313 14.459 23.929 1.00 11.32 C ATOM 201 C ALA A 14 25.969 14.401 23.207 1.00 31.52 C ATOM 202 O ALA A 14 25.902 14.110 22.013 1.00 45.03 O ATOM 203 CB ALA A 14 27.773 13.063 24.313 1.00 13.11 C ATOM 0 H ALA A 14 27.394 14.811 25.992 1.00 53.20 H new ATOM 0 HA ALA A 14 28.044 14.894 23.247 1.00 11.32 H new ATOM 0 HB1 ALA A 14 27.832 12.441 23.420 1.00 13.11 H new ATOM 0 HB2 ALA A 14 28.756 13.120 24.782 1.00 13.11 H new ATOM 0 HB3 ALA A 14 27.062 12.625 25.013 1.00 13.11 H new ATOM 209 N VAL A 15 24.900 14.675 23.943 1.00 24.12 N ATOM 210 CA VAL A 15 23.571 14.745 23.361 1.00 41.15 C ATOM 211 C VAL A 15 23.240 16.191 23.011 1.00 72.22 C ATOM 212 O VAL A 15 22.898 16.510 21.869 1.00 64.22 O ATOM 213 CB VAL A 15 22.498 14.194 24.324 1.00 10.30 C ATOM 214 CG1 VAL A 15 21.127 14.200 23.662 1.00 23.11 C ATOM 215 CG2 VAL A 15 22.862 12.792 24.794 1.00 64.34 C ATOM 0 H VAL A 15 24.930 14.853 24.947 1.00 24.12 H new ATOM 0 HA VAL A 15 23.568 14.130 22.461 1.00 41.15 H new ATOM 0 HB VAL A 15 22.459 14.845 25.197 1.00 10.30 H new ATOM 0 HG11 VAL A 15 20.385 13.808 24.358 1.00 23.11 H new ATOM 0 HG12 VAL A 15 20.861 15.220 23.385 1.00 23.11 H new ATOM 0 HG13 VAL A 15 21.152 13.576 22.768 1.00 23.11 H new ATOM 0 HG21 VAL A 15 22.092 12.424 25.472 1.00 64.34 H new ATOM 0 HG22 VAL A 15 22.936 12.127 23.933 1.00 64.34 H new ATOM 0 HG23 VAL A 15 23.820 12.820 25.314 1.00 64.34 H new ATOM 225 N GLY A 16 23.384 17.072 23.995 1.00 22.31 N ATOM 226 CA GLY A 16 23.115 18.485 23.788 1.00 54.21 C ATOM 227 C GLY A 16 24.261 19.202 23.097 1.00 24.23 C ATOM 228 O GLY A 16 24.589 20.340 23.431 1.00 62.31 O ATOM 0 H GLY A 16 23.684 16.831 24.940 1.00 22.31 H new ATOM 0 HA2 GLY A 16 22.210 18.595 23.191 1.00 54.21 H new ATOM 0 HA3 GLY A 16 22.922 18.959 24.750 1.00 54.21 H new ATOM 232 N GLY A 17 24.873 18.529 22.136 1.00 20.23 N ATOM 233 CA GLY A 17 25.958 19.119 21.387 1.00 61.43 C ATOM 234 C GLY A 17 25.642 19.197 19.910 1.00 30.45 C ATOM 235 O GLY A 17 25.833 20.235 19.281 1.00 61.32 O ATOM 0 H GLY A 17 24.634 17.576 21.861 1.00 20.23 H new ATOM 0 HA2 GLY A 17 26.162 20.119 21.769 1.00 61.43 H new ATOM 0 HA3 GLY A 17 26.864 18.531 21.535 1.00 61.43 H new ATOM 239 N LEU A 18 25.155 18.096 19.356 1.00 4.41 N ATOM 240 CA LEU A 18 24.771 18.056 17.950 1.00 42.45 C ATOM 241 C LEU A 18 23.256 18.170 17.812 1.00 64.32 C ATOM 242 O LEU A 18 22.729 18.265 16.706 1.00 45.42 O ATOM 243 CB LEU A 18 25.266 16.768 17.274 1.00 75.50 C ATOM 244 CG LEU A 18 24.529 15.475 17.660 1.00 75.33 C ATOM 245 CD1 LEU A 18 24.913 14.348 16.716 1.00 24.45 C ATOM 246 CD2 LEU A 18 24.831 15.072 19.095 1.00 44.42 C ATOM 0 H LEU A 18 25.016 17.219 19.857 1.00 4.41 H new ATOM 0 HA LEU A 18 25.240 18.904 17.450 1.00 42.45 H new ATOM 0 HB2 LEU A 18 25.191 16.897 16.194 1.00 75.50 H new ATOM 0 HB3 LEU A 18 26.323 16.643 17.507 1.00 75.50 H new ATOM 0 HG LEU A 18 23.459 15.666 17.578 1.00 75.33 H new ATOM 0 HD11 LEU A 18 24.384 13.439 17.001 1.00 24.45 H new ATOM 0 HD12 LEU A 18 24.643 14.620 15.696 1.00 24.45 H new ATOM 0 HD13 LEU A 18 25.988 14.176 16.773 1.00 24.45 H new ATOM 0 HD21 LEU A 18 24.294 14.154 19.336 1.00 44.42 H new ATOM 0 HD22 LEU A 18 25.902 14.906 19.209 1.00 44.42 H new ATOM 0 HD23 LEU A 18 24.513 15.866 19.771 1.00 44.42 H new ATOM 258 N GLY A 19 22.565 18.160 18.949 1.00 33.12 N ATOM 259 CA GLY A 19 21.118 18.235 18.946 1.00 23.44 C ATOM 260 C GLY A 19 20.614 19.553 18.398 1.00 34.33 C ATOM 261 O GLY A 19 19.778 19.576 17.495 1.00 4.01 O ATOM 0 H GLY A 19 22.986 18.101 19.876 1.00 33.12 H new ATOM 0 HA2 GLY A 19 20.715 17.417 18.349 1.00 23.44 H new ATOM 0 HA3 GLY A 19 20.747 18.100 19.962 1.00 23.44 H new ATOM 265 N LYS A 20 21.133 20.652 18.939 1.00 12.11 N ATOM 266 CA LYS A 20 20.730 21.985 18.500 1.00 42.02 C ATOM 267 C LYS A 20 21.034 22.189 17.016 1.00 10.35 C ATOM 268 O LYS A 20 22.172 22.030 16.573 1.00 32.14 O ATOM 269 CB LYS A 20 21.374 23.083 19.376 1.00 63.54 C ATOM 270 CG LYS A 20 22.830 22.841 19.781 1.00 50.14 C ATOM 271 CD LYS A 20 23.821 23.224 18.690 1.00 61.00 C ATOM 272 CE LYS A 20 23.791 24.718 18.393 1.00 74.44 C ATOM 273 NZ LYS A 20 24.744 25.088 17.315 1.00 42.10 N ATOM 0 H LYS A 20 21.833 20.646 19.681 1.00 12.11 H new ATOM 0 HA LYS A 20 19.650 22.068 18.625 1.00 42.02 H new ATOM 0 HB2 LYS A 20 21.318 24.030 18.839 1.00 63.54 H new ATOM 0 HB3 LYS A 20 20.778 23.195 20.282 1.00 63.54 H new ATOM 0 HG2 LYS A 20 23.051 23.413 20.682 1.00 50.14 H new ATOM 0 HG3 LYS A 20 22.962 21.788 20.031 1.00 50.14 H new ATOM 0 HD2 LYS A 20 24.827 22.935 18.995 1.00 61.00 H new ATOM 0 HD3 LYS A 20 23.592 22.669 17.781 1.00 61.00 H new ATOM 0 HE2 LYS A 20 22.782 25.010 18.102 1.00 74.44 H new ATOM 0 HE3 LYS A 20 24.034 25.273 19.299 1.00 74.44 H new ATOM 0 HZ1 LYS A 20 24.693 26.112 17.143 1.00 42.10 H new ATOM 0 HZ2 LYS A 20 25.710 24.833 17.603 1.00 42.10 H new ATOM 0 HZ3 LYS A 20 24.497 24.578 16.443 1.00 42.10 H new ATOM 287 N LEU A 21 19.980 22.476 16.248 1.00 0.01 N ATOM 288 CA LEU A 21 20.067 22.696 14.799 1.00 70.21 C ATOM 289 C LEU A 21 20.306 21.390 14.038 1.00 23.42 C ATOM 290 O LEU A 21 19.871 21.245 12.893 1.00 42.13 O ATOM 291 CB LEU A 21 21.149 23.728 14.450 1.00 44.34 C ATOM 292 CG LEU A 21 20.912 25.137 15.008 1.00 40.42 C ATOM 293 CD1 LEU A 21 22.054 26.065 14.621 1.00 54.55 C ATOM 294 CD2 LEU A 21 19.580 25.690 14.516 1.00 51.04 C ATOM 0 H LEU A 21 19.033 22.563 16.616 1.00 0.01 H new ATOM 0 HA LEU A 21 19.103 23.094 14.483 1.00 70.21 H new ATOM 0 HB2 LEU A 21 22.108 23.365 14.820 1.00 44.34 H new ATOM 0 HB3 LEU A 21 21.230 23.793 13.365 1.00 44.34 H new ATOM 0 HG LEU A 21 20.876 25.074 16.096 1.00 40.42 H new ATOM 0 HD11 LEU A 21 21.868 27.060 15.026 1.00 54.55 H new ATOM 0 HD12 LEU A 21 22.990 25.678 15.025 1.00 54.55 H new ATOM 0 HD13 LEU A 21 22.124 26.123 13.535 1.00 54.55 H new ATOM 0 HD21 LEU A 21 19.429 26.690 14.922 1.00 51.04 H new ATOM 0 HD22 LEU A 21 19.586 25.737 13.427 1.00 51.04 H new ATOM 0 HD23 LEU A 21 18.771 25.038 14.847 1.00 51.04 H new ATOM 306 N GLY A 22 20.973 20.442 14.680 1.00 21.03 N ATOM 307 CA GLY A 22 21.248 19.162 14.059 1.00 32.14 C ATOM 308 C GLY A 22 19.990 18.358 13.815 1.00 4.11 C ATOM 309 O GLY A 22 19.820 17.770 12.746 1.00 40.31 O ATOM 0 H GLY A 22 21.332 20.538 15.630 1.00 21.03 H new ATOM 0 HA2 GLY A 22 21.762 19.324 13.112 1.00 32.14 H new ATOM 0 HA3 GLY A 22 21.924 18.590 14.695 1.00 32.14 H new ATOM 313 N LYS A 23 19.097 18.330 14.800 1.00 42.11 N ATOM 314 CA LYS A 23 17.832 17.626 14.640 1.00 24.44 C ATOM 315 C LYS A 23 16.744 18.584 14.174 1.00 24.20 C ATOM 316 O LYS A 23 15.697 18.163 13.688 1.00 51.10 O ATOM 317 CB LYS A 23 17.417 16.914 15.948 1.00 52.24 C ATOM 318 CG LYS A 23 17.164 17.825 17.151 1.00 11.32 C ATOM 319 CD LYS A 23 15.820 18.541 17.071 1.00 42.25 C ATOM 320 CE LYS A 23 15.509 19.314 18.340 1.00 1.43 C ATOM 321 NZ LYS A 23 14.301 20.169 18.182 1.00 34.13 N ATOM 0 H LYS A 23 19.224 18.781 15.706 1.00 42.11 H new ATOM 0 HA LYS A 23 17.966 16.860 13.876 1.00 24.44 H new ATOM 0 HB2 LYS A 23 16.511 16.339 15.755 1.00 52.24 H new ATOM 0 HB3 LYS A 23 18.197 16.200 16.214 1.00 52.24 H new ATOM 0 HG2 LYS A 23 17.202 17.233 18.065 1.00 11.32 H new ATOM 0 HG3 LYS A 23 17.962 18.564 17.217 1.00 11.32 H new ATOM 0 HD2 LYS A 23 15.824 19.225 16.222 1.00 42.25 H new ATOM 0 HD3 LYS A 23 15.031 17.811 16.889 1.00 42.25 H new ATOM 0 HE2 LYS A 23 15.356 18.616 19.163 1.00 1.43 H new ATOM 0 HE3 LYS A 23 16.363 19.937 18.605 1.00 1.43 H new ATOM 0 HZ1 LYS A 23 13.825 20.270 19.101 1.00 34.13 H new ATOM 0 HZ2 LYS A 23 14.583 21.107 17.833 1.00 34.13 H new ATOM 0 HZ3 LYS A 23 13.650 19.728 17.501 1.00 34.13 H new ATOM 335 N ASP A 24 17.015 19.880 14.297 1.00 15.32 N ATOM 336 CA ASP A 24 16.014 20.904 14.009 1.00 71.05 C ATOM 337 C ASP A 24 15.746 21.030 12.514 1.00 61.35 C ATOM 338 O ASP A 24 14.908 21.824 12.090 1.00 25.22 O ATOM 339 CB ASP A 24 16.431 22.256 14.595 1.00 31.30 C ATOM 340 CG ASP A 24 16.308 22.289 16.107 1.00 24.31 C ATOM 341 OD1 ASP A 24 15.170 22.212 16.617 1.00 11.30 O ATOM 342 OD2 ASP A 24 17.346 22.380 16.794 1.00 1.24 O ATOM 0 H ASP A 24 17.919 20.247 14.594 1.00 15.32 H new ATOM 0 HA ASP A 24 15.085 20.590 14.485 1.00 71.05 H new ATOM 0 HB2 ASP A 24 17.461 22.470 14.311 1.00 31.30 H new ATOM 0 HB3 ASP A 24 15.812 23.043 14.165 1.00 31.30 H new ATOM 347 N ALA A 25 16.449 20.237 11.716 1.00 40.23 N ATOM 348 CA ALA A 25 16.217 20.206 10.283 1.00 32.31 C ATOM 349 C ALA A 25 14.891 19.521 9.970 1.00 33.41 C ATOM 350 O ALA A 25 14.155 19.945 9.081 1.00 22.45 O ATOM 351 CB ALA A 25 17.360 19.496 9.580 1.00 11.13 C ATOM 0 H ALA A 25 17.184 19.608 12.039 1.00 40.23 H new ATOM 0 HA ALA A 25 16.168 21.232 9.918 1.00 32.31 H new ATOM 0 HB1 ALA A 25 17.173 19.480 8.506 1.00 11.13 H new ATOM 0 HB2 ALA A 25 18.293 20.024 9.778 1.00 11.13 H new ATOM 0 HB3 ALA A 25 17.436 18.474 9.950 1.00 11.13 H new ATOM 357 N VAL A 26 14.577 18.470 10.721 1.00 31.30 N ATOM 358 CA VAL A 26 13.356 17.709 10.480 1.00 12.42 C ATOM 359 C VAL A 26 12.154 18.405 11.124 1.00 34.43 C ATOM 360 O VAL A 26 11.004 18.162 10.756 1.00 74.55 O ATOM 361 CB VAL A 26 13.479 16.256 11.006 1.00 30.51 C ATOM 362 CG1 VAL A 26 13.482 16.215 12.527 1.00 52.13 C ATOM 363 CG2 VAL A 26 12.372 15.375 10.451 1.00 45.12 C ATOM 0 H VAL A 26 15.146 18.128 11.495 1.00 31.30 H new ATOM 0 HA VAL A 26 13.203 17.664 9.402 1.00 12.42 H new ATOM 0 HB VAL A 26 14.434 15.864 10.656 1.00 30.51 H new ATOM 0 HG11 VAL A 26 13.569 15.182 12.863 1.00 52.13 H new ATOM 0 HG12 VAL A 26 14.326 16.792 12.905 1.00 52.13 H new ATOM 0 HG13 VAL A 26 12.553 16.642 12.904 1.00 52.13 H new ATOM 0 HG21 VAL A 26 12.485 14.362 10.838 1.00 45.12 H new ATOM 0 HG22 VAL A 26 11.404 15.773 10.754 1.00 45.12 H new ATOM 0 HG23 VAL A 26 12.433 15.357 9.363 1.00 45.12 H new ATOM 373 N GLU A 27 12.440 19.313 12.053 1.00 63.53 N ATOM 374 CA GLU A 27 11.403 20.061 12.757 1.00 32.13 C ATOM 375 C GLU A 27 10.694 21.021 11.806 1.00 71.31 C ATOM 376 O GLU A 27 9.664 21.607 12.142 1.00 4.44 O ATOM 377 CB GLU A 27 12.028 20.842 13.912 1.00 41.13 C ATOM 378 CG GLU A 27 12.866 19.990 14.855 1.00 55.33 C ATOM 379 CD GLU A 27 12.043 19.055 15.716 1.00 13.24 C ATOM 380 OE1 GLU A 27 11.343 18.187 15.167 1.00 72.34 O ATOM 381 OE2 GLU A 27 12.119 19.173 16.960 1.00 23.12 O ATOM 0 H GLU A 27 13.390 19.550 12.338 1.00 63.53 H new ATOM 0 HA GLU A 27 10.669 19.357 13.149 1.00 32.13 H new ATOM 0 HB2 GLU A 27 12.653 21.636 13.504 1.00 41.13 H new ATOM 0 HB3 GLU A 27 11.234 21.324 14.483 1.00 41.13 H new ATOM 0 HG2 GLU A 27 13.574 19.403 14.270 1.00 55.33 H new ATOM 0 HG3 GLU A 27 13.451 20.645 15.500 1.00 55.33 H new ATOM 388 N ASP A 28 11.270 21.186 10.622 1.00 12.45 N ATOM 389 CA ASP A 28 10.700 22.047 9.596 1.00 53.43 C ATOM 390 C ASP A 28 9.589 21.322 8.841 1.00 14.43 C ATOM 391 O ASP A 28 8.659 21.945 8.333 1.00 62.20 O ATOM 392 CB ASP A 28 11.793 22.493 8.620 1.00 74.52 C ATOM 393 CG ASP A 28 11.270 23.376 7.505 1.00 24.04 C ATOM 394 OD1 ASP A 28 11.116 24.597 7.729 1.00 54.41 O ATOM 395 OD2 ASP A 28 11.028 22.858 6.394 1.00 54.04 O ATOM 0 H ASP A 28 12.140 20.730 10.348 1.00 12.45 H new ATOM 0 HA ASP A 28 10.273 22.925 10.080 1.00 53.43 H new ATOM 0 HB2 ASP A 28 12.565 23.031 9.170 1.00 74.52 H new ATOM 0 HB3 ASP A 28 12.266 21.612 8.186 1.00 74.52 H new ATOM 400 N LEU A 29 9.686 19.998 8.787 1.00 24.34 N ATOM 401 CA LEU A 29 8.735 19.194 8.030 1.00 3.15 C ATOM 402 C LEU A 29 7.722 18.529 8.957 1.00 20.40 C ATOM 403 O LEU A 29 6.532 18.460 8.649 1.00 32.34 O ATOM 404 CB LEU A 29 9.474 18.129 7.214 1.00 31.31 C ATOM 405 CG LEU A 29 8.587 17.257 6.323 1.00 22.51 C ATOM 406 CD1 LEU A 29 7.899 18.102 5.260 1.00 12.21 C ATOM 407 CD2 LEU A 29 9.410 16.153 5.676 1.00 35.13 C ATOM 0 H LEU A 29 10.413 19.460 9.258 1.00 24.34 H new ATOM 0 HA LEU A 29 8.197 19.856 7.351 1.00 3.15 H new ATOM 0 HB2 LEU A 29 10.215 18.625 6.587 1.00 31.31 H new ATOM 0 HB3 LEU A 29 10.019 17.482 7.901 1.00 31.31 H new ATOM 0 HG LEU A 29 7.819 16.798 6.945 1.00 22.51 H new ATOM 0 HD11 LEU A 29 7.273 17.464 4.637 1.00 12.21 H new ATOM 0 HD12 LEU A 29 7.280 18.859 5.741 1.00 12.21 H new ATOM 0 HD13 LEU A 29 8.651 18.589 4.640 1.00 12.21 H new ATOM 0 HD21 LEU A 29 8.765 15.541 5.045 1.00 35.13 H new ATOM 0 HD22 LEU A 29 10.199 16.596 5.068 1.00 35.13 H new ATOM 0 HD23 LEU A 29 9.856 15.530 6.451 1.00 35.13 H new ATOM 419 N GLU A 30 8.187 18.059 10.107 1.00 22.30 N ATOM 420 CA GLU A 30 7.320 17.346 11.037 1.00 40.35 C ATOM 421 C GLU A 30 6.459 18.299 11.856 1.00 13.13 C ATOM 422 O GLU A 30 5.795 17.886 12.811 1.00 30.41 O ATOM 423 CB GLU A 30 8.138 16.450 11.962 1.00 54.03 C ATOM 424 CG GLU A 30 8.790 15.283 11.243 1.00 34.44 C ATOM 425 CD GLU A 30 7.802 14.477 10.419 1.00 73.40 C ATOM 426 OE1 GLU A 30 6.600 14.448 10.766 1.00 3.41 O ATOM 427 OE2 GLU A 30 8.217 13.863 9.418 1.00 5.51 O ATOM 0 H GLU A 30 9.154 18.157 10.417 1.00 22.30 H new ATOM 0 HA GLU A 30 6.653 16.724 10.440 1.00 40.35 H new ATOM 0 HB2 GLU A 30 8.911 17.048 12.446 1.00 54.03 H new ATOM 0 HB3 GLU A 30 7.491 16.066 12.751 1.00 54.03 H new ATOM 0 HG2 GLU A 30 9.579 15.658 10.592 1.00 34.44 H new ATOM 0 HG3 GLU A 30 9.264 14.630 11.975 1.00 34.44 H new ATOM 434 N SER A 31 6.463 19.568 11.480 1.00 24.44 N ATOM 435 CA SER A 31 5.608 20.554 12.114 1.00 5.13 C ATOM 436 C SER A 31 4.147 20.302 11.747 1.00 3.13 C ATOM 437 O SER A 31 3.239 20.562 12.538 1.00 3.44 O ATOM 438 CB SER A 31 6.037 21.951 11.679 1.00 72.02 C ATOM 439 OG SER A 31 6.248 21.997 10.278 1.00 43.31 O ATOM 0 H SER A 31 7.053 19.939 10.735 1.00 24.44 H new ATOM 0 HA SER A 31 5.705 20.473 13.197 1.00 5.13 H new ATOM 0 HB2 SER A 31 5.273 22.676 11.961 1.00 72.02 H new ATOM 0 HB3 SER A 31 6.952 22.234 12.199 1.00 72.02 H new ATOM 0 HG SER A 31 7.208 21.938 10.090 1.00 43.31 H new ATOM 445 N VAL A 32 3.930 19.778 10.546 1.00 2.31 N ATOM 446 CA VAL A 32 2.586 19.458 10.083 1.00 31.31 C ATOM 447 C VAL A 32 2.251 17.994 10.346 1.00 22.44 C ATOM 448 O VAL A 32 1.102 17.576 10.206 1.00 24.12 O ATOM 449 CB VAL A 32 2.416 19.766 8.579 1.00 4.25 C ATOM 450 CG1 VAL A 32 2.656 21.242 8.304 1.00 23.42 C ATOM 451 CG2 VAL A 32 3.346 18.904 7.736 1.00 31.44 C ATOM 0 H VAL A 32 4.669 19.566 9.875 1.00 2.31 H new ATOM 0 HA VAL A 32 1.897 20.088 10.645 1.00 31.31 H new ATOM 0 HB VAL A 32 1.390 19.526 8.300 1.00 4.25 H new ATOM 0 HG11 VAL A 32 2.532 21.439 7.239 1.00 23.42 H new ATOM 0 HG12 VAL A 32 1.940 21.839 8.869 1.00 23.42 H new ATOM 0 HG13 VAL A 32 3.669 21.508 8.606 1.00 23.42 H new ATOM 0 HG21 VAL A 32 3.206 19.141 6.681 1.00 31.44 H new ATOM 0 HG22 VAL A 32 4.380 19.101 8.018 1.00 31.44 H new ATOM 0 HG23 VAL A 32 3.119 17.851 7.904 1.00 31.44 H new ATOM 461 N GLY A 33 3.260 17.225 10.738 1.00 72.22 N ATOM 462 CA GLY A 33 3.064 15.810 10.966 1.00 33.50 C ATOM 463 C GLY A 33 3.139 15.023 9.674 1.00 50.13 C ATOM 464 O GLY A 33 2.116 14.619 9.123 1.00 64.11 O ATOM 0 H GLY A 33 4.210 17.558 10.901 1.00 72.22 H new ATOM 0 HA2 GLY A 33 3.821 15.444 11.660 1.00 33.50 H new ATOM 0 HA3 GLY A 33 2.094 15.647 11.436 1.00 33.50 H new ATOM 468 N LYS A 34 4.349 14.806 9.190 1.00 24.52 N ATOM 469 CA LYS A 34 4.548 14.142 7.916 1.00 3.12 C ATOM 470 C LYS A 34 4.855 12.667 8.136 1.00 54.15 C ATOM 471 O LYS A 34 4.061 11.795 7.783 1.00 53.10 O ATOM 472 CB LYS A 34 5.687 14.817 7.145 1.00 64.40 C ATOM 473 CG LYS A 34 5.901 14.281 5.737 1.00 24.32 C ATOM 474 CD LYS A 34 4.726 14.594 4.822 1.00 44.50 C ATOM 475 CE LYS A 34 3.875 13.366 4.544 1.00 3.32 C ATOM 476 NZ LYS A 34 4.658 12.283 3.892 1.00 62.12 N ATOM 0 H LYS A 34 5.210 15.081 9.662 1.00 24.52 H new ATOM 0 HA LYS A 34 3.634 14.222 7.328 1.00 3.12 H new ATOM 0 HB2 LYS A 34 5.485 15.886 7.086 1.00 64.40 H new ATOM 0 HB3 LYS A 34 6.612 14.698 7.710 1.00 64.40 H new ATOM 0 HG2 LYS A 34 6.811 14.713 5.319 1.00 24.32 H new ATOM 0 HG3 LYS A 34 6.050 13.202 5.779 1.00 24.32 H new ATOM 0 HD2 LYS A 34 4.108 15.367 5.278 1.00 44.50 H new ATOM 0 HD3 LYS A 34 5.098 14.998 3.880 1.00 44.50 H new ATOM 0 HE2 LYS A 34 3.454 12.997 5.479 1.00 3.32 H new ATOM 0 HE3 LYS A 34 3.037 13.643 3.905 1.00 3.32 H new ATOM 0 HZ1 LYS A 34 4.035 11.731 3.269 1.00 62.12 H new ATOM 0 HZ2 LYS A 34 5.427 12.701 3.330 1.00 62.12 H new ATOM 0 HZ3 LYS A 34 5.060 11.659 4.620 1.00 62.12 H new ATOM 490 N GLY A 35 6.006 12.396 8.732 1.00 2.34 N ATOM 491 CA GLY A 35 6.401 11.032 8.993 1.00 43.34 C ATOM 492 C GLY A 35 6.319 10.679 10.462 1.00 25.22 C ATOM 493 O GLY A 35 6.116 9.518 10.808 1.00 54.11 O ATOM 0 H GLY A 35 6.675 13.102 9.040 1.00 2.34 H new ATOM 0 HA2 GLY A 35 5.763 10.356 8.424 1.00 43.34 H new ATOM 0 HA3 GLY A 35 7.421 10.878 8.642 1.00 43.34 H new ATOM 497 N ALA A 36 6.451 11.681 11.325 1.00 71.12 N ATOM 498 CA ALA A 36 6.458 11.457 12.768 1.00 11.24 C ATOM 499 C ALA A 36 5.158 10.811 13.232 1.00 31.33 C ATOM 500 O ALA A 36 5.179 9.796 13.921 1.00 54.42 O ATOM 501 CB ALA A 36 6.687 12.765 13.511 1.00 22.52 C ATOM 0 H ALA A 36 6.555 12.658 11.051 1.00 71.12 H new ATOM 0 HA ALA A 36 7.277 10.775 12.994 1.00 11.24 H new ATOM 0 HB1 ALA A 36 6.689 12.578 14.585 1.00 22.52 H new ATOM 0 HB2 ALA A 36 7.647 13.189 13.215 1.00 22.52 H new ATOM 0 HB3 ALA A 36 5.890 13.467 13.266 1.00 22.52 H new ATOM 507 N VAL A 37 4.032 11.393 12.817 1.00 44.14 N ATOM 508 CA VAL A 37 2.710 10.905 13.214 1.00 24.43 C ATOM 509 C VAL A 37 2.501 9.444 12.790 1.00 3.10 C ATOM 510 O VAL A 37 1.675 8.729 13.359 1.00 54.55 O ATOM 511 CB VAL A 37 1.593 11.801 12.623 1.00 60.12 C ATOM 512 CG1 VAL A 37 1.620 11.779 11.102 1.00 33.15 C ATOM 513 CG2 VAL A 37 0.223 11.391 13.145 1.00 44.11 C ATOM 0 H VAL A 37 4.009 12.207 12.203 1.00 44.14 H new ATOM 0 HA VAL A 37 2.656 10.952 14.302 1.00 24.43 H new ATOM 0 HB VAL A 37 1.784 12.823 12.949 1.00 60.12 H new ATOM 0 HG11 VAL A 37 0.825 12.417 10.715 1.00 33.15 H new ATOM 0 HG12 VAL A 37 2.584 12.146 10.750 1.00 33.15 H new ATOM 0 HG13 VAL A 37 1.470 10.758 10.750 1.00 33.15 H new ATOM 0 HG21 VAL A 37 -0.540 12.038 12.712 1.00 44.11 H new ATOM 0 HG22 VAL A 37 0.022 10.357 12.866 1.00 44.11 H new ATOM 0 HG23 VAL A 37 0.205 11.484 14.231 1.00 44.11 H new ATOM 523 N HIS A 38 3.268 9.001 11.802 1.00 15.13 N ATOM 524 CA HIS A 38 3.194 7.620 11.344 1.00 23.12 C ATOM 525 C HIS A 38 4.222 6.765 12.066 1.00 13.11 C ATOM 526 O HIS A 38 3.883 5.757 12.678 1.00 74.44 O ATOM 527 CB HIS A 38 3.420 7.534 9.833 1.00 72.13 C ATOM 528 CG HIS A 38 2.283 8.061 9.015 1.00 63.43 C ATOM 529 ND1 HIS A 38 1.127 7.351 8.796 1.00 30.52 N ATOM 530 CD2 HIS A 38 2.132 9.234 8.356 1.00 41.32 C ATOM 531 CE1 HIS A 38 0.315 8.056 8.033 1.00 24.33 C ATOM 532 NE2 HIS A 38 0.899 9.206 7.757 1.00 21.05 N ATOM 0 H HIS A 38 3.947 9.576 11.304 1.00 15.13 H new ATOM 0 HA HIS A 38 2.196 7.245 11.570 1.00 23.12 H new ATOM 0 HB2 HIS A 38 4.324 8.088 9.579 1.00 72.13 H new ATOM 0 HB3 HIS A 38 3.597 6.493 9.561 1.00 72.13 H new ATOM 0 HD2 HIS A 38 2.849 10.041 8.311 1.00 41.32 H new ATOM 0 HE1 HIS A 38 -0.661 7.745 7.692 1.00 24.33 H new ATOM 0 HE2 HIS A 38 0.498 9.953 7.190 1.00 21.05 H new ATOM 541 N ASP A 39 5.472 7.201 12.026 1.00 71.10 N ATOM 542 CA ASP A 39 6.591 6.426 12.559 1.00 62.45 C ATOM 543 C ASP A 39 6.359 6.029 14.015 1.00 73.50 C ATOM 544 O ASP A 39 6.647 4.900 14.409 1.00 54.43 O ATOM 545 CB ASP A 39 7.887 7.231 12.435 1.00 53.55 C ATOM 546 CG ASP A 39 9.125 6.398 12.697 1.00 12.35 C ATOM 547 OD1 ASP A 39 9.635 5.775 11.740 1.00 22.42 O ATOM 548 OD2 ASP A 39 9.595 6.363 13.849 1.00 20.33 O ATOM 0 H ASP A 39 5.743 8.099 11.625 1.00 71.10 H new ATOM 0 HA ASP A 39 6.672 5.510 11.974 1.00 62.45 H new ATOM 0 HB2 ASP A 39 7.948 7.660 11.435 1.00 53.55 H new ATOM 0 HB3 ASP A 39 7.860 8.064 13.138 1.00 53.55 H new ATOM 553 N VAL A 40 5.800 6.947 14.796 1.00 25.12 N ATOM 554 CA VAL A 40 5.591 6.716 16.221 1.00 34.22 C ATOM 555 C VAL A 40 4.625 5.561 16.487 1.00 5.22 C ATOM 556 O VAL A 40 4.705 4.915 17.533 1.00 34.43 O ATOM 557 CB VAL A 40 5.076 7.984 16.936 1.00 3.20 C ATOM 558 CG1 VAL A 40 6.087 9.109 16.818 1.00 12.22 C ATOM 559 CG2 VAL A 40 3.726 8.418 16.384 1.00 4.35 C ATOM 0 H VAL A 40 5.483 7.859 14.466 1.00 25.12 H new ATOM 0 HA VAL A 40 6.568 6.450 16.625 1.00 34.22 H new ATOM 0 HB VAL A 40 4.944 7.744 17.991 1.00 3.20 H new ATOM 0 HG11 VAL A 40 5.707 9.994 17.328 1.00 12.22 H new ATOM 0 HG12 VAL A 40 7.028 8.802 17.276 1.00 12.22 H new ATOM 0 HG13 VAL A 40 6.254 9.340 15.766 1.00 12.22 H new ATOM 0 HG21 VAL A 40 3.390 9.313 16.907 1.00 4.35 H new ATOM 0 HG22 VAL A 40 3.820 8.634 15.320 1.00 4.35 H new ATOM 0 HG23 VAL A 40 3.000 7.618 16.529 1.00 4.35 H new ATOM 569 N LYS A 41 3.713 5.299 15.555 1.00 15.41 N ATOM 570 CA LYS A 41 2.777 4.195 15.719 1.00 52.31 C ATOM 571 C LYS A 41 3.244 2.973 14.946 1.00 55.20 C ATOM 572 O LYS A 41 3.119 1.851 15.425 1.00 1.13 O ATOM 573 CB LYS A 41 1.351 4.571 15.276 1.00 5.11 C ATOM 574 CG LYS A 41 1.232 5.016 13.824 1.00 33.32 C ATOM 575 CD LYS A 41 -0.205 4.943 13.324 1.00 72.11 C ATOM 576 CE LYS A 41 -0.642 3.504 13.059 1.00 62.00 C ATOM 577 NZ LYS A 41 -0.015 2.938 11.829 1.00 3.10 N ATOM 0 H LYS A 41 3.604 5.829 14.690 1.00 15.41 H new ATOM 0 HA LYS A 41 2.749 3.963 16.784 1.00 52.31 H new ATOM 0 HB2 LYS A 41 0.698 3.712 15.433 1.00 5.11 H new ATOM 0 HB3 LYS A 41 0.985 5.372 15.918 1.00 5.11 H new ATOM 0 HG2 LYS A 41 1.599 6.038 13.726 1.00 33.32 H new ATOM 0 HG3 LYS A 41 1.866 4.388 13.199 1.00 33.32 H new ATOM 0 HD2 LYS A 41 -0.869 5.395 14.061 1.00 72.11 H new ATOM 0 HD3 LYS A 41 -0.301 5.526 12.408 1.00 72.11 H new ATOM 0 HE2 LYS A 41 -0.380 2.884 13.916 1.00 62.00 H new ATOM 0 HE3 LYS A 41 -1.727 3.469 12.960 1.00 62.00 H new ATOM 0 HZ1 LYS A 41 -0.315 1.949 11.710 1.00 3.10 H new ATOM 0 HZ2 LYS A 41 -0.313 3.493 11.001 1.00 3.10 H new ATOM 0 HZ3 LYS A 41 1.020 2.977 11.918 1.00 3.10 H new ATOM 591 N ASP A 42 3.814 3.202 13.768 1.00 11.31 N ATOM 592 CA ASP A 42 4.159 2.121 12.842 1.00 23.33 C ATOM 593 C ASP A 42 5.148 1.134 13.441 1.00 11.31 C ATOM 594 O ASP A 42 5.181 -0.028 13.040 1.00 14.11 O ATOM 595 CB ASP A 42 4.716 2.684 11.535 1.00 31.43 C ATOM 596 CG ASP A 42 3.681 3.471 10.759 1.00 54.04 C ATOM 597 OD1 ASP A 42 2.482 3.394 11.109 1.00 33.53 O ATOM 598 OD2 ASP A 42 4.062 4.180 9.807 1.00 12.20 O ATOM 0 H ASP A 42 4.050 4.134 13.427 1.00 11.31 H new ATOM 0 HA ASP A 42 3.235 1.579 12.639 1.00 23.33 H new ATOM 0 HB2 ASP A 42 5.569 3.327 11.753 1.00 31.43 H new ATOM 0 HB3 ASP A 42 5.084 1.865 10.917 1.00 31.43 H new ATOM 603 N VAL A 43 5.953 1.590 14.391 1.00 12.34 N ATOM 604 CA VAL A 43 6.876 0.706 15.093 1.00 60.45 C ATOM 605 C VAL A 43 6.115 -0.423 15.792 1.00 63.22 C ATOM 606 O VAL A 43 6.455 -1.597 15.657 1.00 4.41 O ATOM 607 CB VAL A 43 7.719 1.480 16.131 1.00 34.45 C ATOM 608 CG1 VAL A 43 8.632 0.541 16.906 1.00 32.44 C ATOM 609 CG2 VAL A 43 8.534 2.566 15.447 1.00 21.31 C ATOM 0 H VAL A 43 5.986 2.564 14.693 1.00 12.34 H new ATOM 0 HA VAL A 43 7.549 0.281 14.348 1.00 60.45 H new ATOM 0 HB VAL A 43 7.036 1.947 16.840 1.00 34.45 H new ATOM 0 HG11 VAL A 43 9.213 1.113 17.629 1.00 32.44 H new ATOM 0 HG12 VAL A 43 8.030 -0.201 17.430 1.00 32.44 H new ATOM 0 HG13 VAL A 43 9.308 0.038 16.215 1.00 32.44 H new ATOM 0 HG21 VAL A 43 9.123 3.102 16.191 1.00 21.31 H new ATOM 0 HG22 VAL A 43 9.202 2.113 14.714 1.00 21.31 H new ATOM 0 HG23 VAL A 43 7.863 3.262 14.944 1.00 21.31 H new ATOM 619 N LEU A 44 5.063 -0.065 16.513 1.00 1.42 N ATOM 620 CA LEU A 44 4.276 -1.047 17.249 1.00 50.34 C ATOM 621 C LEU A 44 3.145 -1.598 16.388 1.00 13.40 C ATOM 622 O LEU A 44 2.722 -2.744 16.557 1.00 34.22 O ATOM 623 CB LEU A 44 3.705 -0.420 18.522 1.00 65.31 C ATOM 624 CG LEU A 44 4.745 0.080 19.526 1.00 10.43 C ATOM 625 CD1 LEU A 44 4.059 0.715 20.725 1.00 12.14 C ATOM 626 CD2 LEU A 44 5.651 -1.062 19.970 1.00 61.30 C ATOM 0 H LEU A 44 4.734 0.896 16.605 1.00 1.42 H new ATOM 0 HA LEU A 44 4.934 -1.873 17.520 1.00 50.34 H new ATOM 0 HB2 LEU A 44 3.065 0.416 18.240 1.00 65.31 H new ATOM 0 HB3 LEU A 44 3.070 -1.155 19.017 1.00 65.31 H new ATOM 0 HG LEU A 44 5.361 0.836 19.040 1.00 10.43 H new ATOM 0 HD11 LEU A 44 4.812 1.066 21.431 1.00 12.14 H new ATOM 0 HD12 LEU A 44 3.452 1.557 20.393 1.00 12.14 H new ATOM 0 HD13 LEU A 44 3.421 -0.023 21.212 1.00 12.14 H new ATOM 0 HD21 LEU A 44 6.385 -0.688 20.684 1.00 61.30 H new ATOM 0 HD22 LEU A 44 5.051 -1.841 20.441 1.00 61.30 H new ATOM 0 HD23 LEU A 44 6.167 -1.476 19.103 1.00 61.30 H new ATOM 638 N ASP A 45 2.661 -0.777 15.466 1.00 74.12 N ATOM 639 CA ASP A 45 1.565 -1.154 14.577 1.00 3.45 C ATOM 640 C ASP A 45 2.031 -2.181 13.549 1.00 71.21 C ATOM 641 O ASP A 45 1.236 -2.985 13.054 1.00 62.35 O ATOM 642 CB ASP A 45 1.009 0.094 13.886 1.00 11.24 C ATOM 643 CG ASP A 45 -0.172 -0.196 12.984 1.00 32.41 C ATOM 644 OD1 ASP A 45 -1.179 -0.750 13.466 1.00 65.34 O ATOM 645 OD2 ASP A 45 -0.113 0.165 11.795 1.00 51.41 O ATOM 0 H ASP A 45 3.014 0.167 15.312 1.00 74.12 H new ATOM 0 HA ASP A 45 0.772 -1.612 15.168 1.00 3.45 H new ATOM 0 HB2 ASP A 45 0.709 0.817 14.644 1.00 11.24 H new ATOM 0 HB3 ASP A 45 1.801 0.558 13.298 1.00 11.24 H new ATOM 650 N SER A 46 3.324 -2.136 13.233 1.00 22.42 N ATOM 651 CA SER A 46 3.966 -3.127 12.373 1.00 12.52 C ATOM 652 C SER A 46 3.457 -3.047 10.929 1.00 61.31 C ATOM 653 O SER A 46 3.552 -4.017 10.175 1.00 14.43 O ATOM 654 CB SER A 46 3.761 -4.542 12.944 1.00 40.14 C ATOM 655 OG SER A 46 4.398 -5.521 12.140 1.00 25.44 O ATOM 0 H SER A 46 3.957 -1.409 13.567 1.00 22.42 H new ATOM 0 HA SER A 46 5.033 -2.905 12.352 1.00 12.52 H new ATOM 0 HB2 SER A 46 4.157 -4.588 13.958 1.00 40.14 H new ATOM 0 HB3 SER A 46 2.695 -4.759 13.008 1.00 40.14 H new ATOM 0 HG SER A 46 4.305 -5.279 11.195 1.00 25.44 H new ATOM 661 N VAL A 47 2.952 -1.886 10.528 1.00 33.24 N ATOM 662 CA VAL A 47 2.474 -1.720 9.164 1.00 32.21 C ATOM 663 C VAL A 47 3.645 -1.457 8.215 1.00 23.45 C ATOM 664 O VAL A 47 4.427 -0.523 8.401 1.00 42.54 O ATOM 665 CB VAL A 47 1.416 -0.595 9.043 1.00 14.15 C ATOM 666 CG1 VAL A 47 1.974 0.747 9.491 1.00 53.15 C ATOM 667 CG2 VAL A 47 0.882 -0.505 7.622 1.00 61.12 C ATOM 0 H VAL A 47 2.864 -1.059 11.118 1.00 33.24 H new ATOM 0 HA VAL A 47 1.986 -2.652 8.880 1.00 32.21 H new ATOM 0 HB VAL A 47 0.590 -0.850 9.707 1.00 14.15 H new ATOM 0 HG11 VAL A 47 1.204 1.512 9.392 1.00 53.15 H new ATOM 0 HG12 VAL A 47 2.289 0.681 10.533 1.00 53.15 H new ATOM 0 HG13 VAL A 47 2.830 1.011 8.870 1.00 53.15 H new ATOM 0 HG21 VAL A 47 0.141 0.292 7.562 1.00 61.12 H new ATOM 0 HG22 VAL A 47 1.703 -0.290 6.938 1.00 61.12 H new ATOM 0 HG23 VAL A 47 0.419 -1.453 7.347 1.00 61.12 H new ATOM 677 N LEU A 48 3.775 -2.313 7.221 1.00 52.25 N ATOM 678 CA LEU A 48 4.820 -2.182 6.225 1.00 3.34 C ATOM 679 C LEU A 48 4.218 -2.288 4.831 1.00 44.22 C ATOM 680 O LEU A 48 4.366 -1.328 4.045 1.00 41.44 O ATOM 681 CB LEU A 48 5.933 -3.221 6.460 1.00 64.24 C ATOM 682 CG LEU A 48 5.480 -4.674 6.642 1.00 25.41 C ATOM 683 CD1 LEU A 48 5.556 -5.437 5.329 1.00 42.15 C ATOM 684 CD2 LEU A 48 6.321 -5.360 7.705 1.00 35.34 C ATOM 685 OXT LEU A 48 3.550 -3.299 4.544 1.00 0.00 O ATOM 0 H LEU A 48 3.162 -3.116 7.081 1.00 52.25 H new ATOM 0 HA LEU A 48 5.284 -1.200 6.315 1.00 3.34 H new ATOM 0 HB2 LEU A 48 6.622 -3.181 5.616 1.00 64.24 H new ATOM 0 HB3 LEU A 48 6.496 -2.925 7.345 1.00 64.24 H new ATOM 0 HG LEU A 48 4.440 -4.668 6.969 1.00 25.41 H new ATOM 0 HD11 LEU A 48 5.229 -6.465 5.486 1.00 42.15 H new ATOM 0 HD12 LEU A 48 4.910 -4.959 4.593 1.00 42.15 H new ATOM 0 HD13 LEU A 48 6.584 -5.434 4.966 1.00 42.15 H new ATOM 0 HD21 LEU A 48 5.988 -6.391 7.823 1.00 35.34 H new ATOM 0 HD22 LEU A 48 7.368 -5.350 7.403 1.00 35.34 H new ATOM 0 HD23 LEU A 48 6.211 -4.832 8.652 1.00 35.34 H new TER 697 LEU A 48