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 2 SER OG : rot -110:sc= 1.05 USER MOD Set 1.2: A 6 LYS NZ :NH3+ -179:sc= 1.18 (180deg=-0.0122) USER MOD Single : A 1 SER N :NH3+ -144:sc= 0.0992 (180deg=0) USER MOD Single : A 1 SER OG : rot 39:sc= 0.0844 USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= -0.0659 (180deg=-0.333) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= 1.25 (180deg=0.974) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= 0.346 (180deg=0.00631) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 1.27 (180deg=1.15) USER MOD Single : A 31 SER OG : rot 168:sc= 0.939 USER MOD Single : A 34 LYS NZ :NH3+ -97:sc= 0.159 (180deg=-0.73!) USER MOD Single : A 38 HIS : no HD1:sc= -0.371 K(o=-0.37,f=-2.2!) 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 8.228 7.024 31.746 1.00 61.45 N ATOM 2 CA SER A 1 9.050 7.301 30.549 1.00 44.11 C ATOM 3 C SER A 1 8.190 7.333 29.285 1.00 21.22 C ATOM 4 O SER A 1 7.430 6.399 29.007 1.00 55.01 O ATOM 5 CB SER A 1 10.153 6.247 30.426 1.00 62.04 C ATOM 6 OG SER A 1 9.637 4.939 30.614 1.00 63.23 O ATOM 0 H1 SER A 1 8.598 7.564 32.554 1.00 61.45 H new ATOM 0 H2 SER A 1 7.243 7.305 31.564 1.00 61.45 H new ATOM 0 H3 SER A 1 8.263 6.008 31.964 1.00 61.45 H new ATOM 0 HA SER A 1 9.507 8.284 30.661 1.00 44.11 H new ATOM 0 HB2 SER A 1 10.620 6.319 29.444 1.00 62.04 H new ATOM 0 HB3 SER A 1 10.931 6.443 31.164 1.00 62.04 H new ATOM 0 HG SER A 1 8.761 4.868 30.181 1.00 63.23 H new ATOM 14 N SER A 2 8.296 8.423 28.537 1.00 4.12 N ATOM 15 CA SER A 2 7.580 8.575 27.277 1.00 51.34 C ATOM 16 C SER A 2 8.500 9.185 26.230 1.00 74.42 C ATOM 17 O SER A 2 9.323 10.033 26.553 1.00 11.44 O ATOM 18 CB SER A 2 6.362 9.475 27.474 1.00 61.23 C ATOM 19 OG SER A 2 5.560 9.018 28.548 1.00 70.11 O ATOM 0 H SER A 2 8.878 9.223 28.785 1.00 4.12 H new ATOM 0 HA SER A 2 7.249 7.593 26.938 1.00 51.34 H new ATOM 0 HB2 SER A 2 6.688 10.497 27.669 1.00 61.23 H new ATOM 0 HB3 SER A 2 5.771 9.498 26.559 1.00 61.23 H new ATOM 0 HG SER A 2 4.719 8.658 28.198 1.00 70.11 H new ATOM 25 N LEU A 3 8.347 8.760 24.980 1.00 74.21 N ATOM 26 CA LEU A 3 9.199 9.243 23.895 1.00 42.13 C ATOM 27 C LEU A 3 9.109 10.759 23.758 1.00 12.21 C ATOM 28 O LEU A 3 10.088 11.423 23.428 1.00 74.20 O ATOM 29 CB LEU A 3 8.817 8.593 22.559 1.00 60.15 C ATOM 30 CG LEU A 3 9.106 7.091 22.423 1.00 53.45 C ATOM 31 CD1 LEU A 3 10.531 6.777 22.854 1.00 5.11 C ATOM 32 CD2 LEU A 3 8.100 6.264 23.212 1.00 1.14 C ATOM 0 H LEU A 3 7.641 8.082 24.692 1.00 74.21 H new ATOM 0 HA LEU A 3 10.223 8.967 24.146 1.00 42.13 H new ATOM 0 HB2 LEU A 3 7.751 8.752 22.394 1.00 60.15 H new ATOM 0 HB3 LEU A 3 9.345 9.116 21.761 1.00 60.15 H new ATOM 0 HG LEU A 3 9.002 6.821 21.372 1.00 53.45 H new ATOM 0 HD11 LEU A 3 10.715 5.708 22.750 1.00 5.11 H new ATOM 0 HD12 LEU A 3 11.231 7.329 22.226 1.00 5.11 H new ATOM 0 HD13 LEU A 3 10.669 7.069 23.895 1.00 5.11 H new ATOM 0 HD21 LEU A 3 8.330 5.205 23.097 1.00 1.14 H new ATOM 0 HD22 LEU A 3 8.154 6.534 24.267 1.00 1.14 H new ATOM 0 HD23 LEU A 3 7.095 6.460 22.838 1.00 1.14 H new ATOM 44 N LEU A 4 7.928 11.299 24.011 1.00 41.02 N ATOM 45 CA LEU A 4 7.720 12.734 23.928 1.00 64.41 C ATOM 46 C LEU A 4 7.983 13.394 25.276 1.00 15.54 C ATOM 47 O LEU A 4 7.195 13.241 26.213 1.00 1.42 O ATOM 48 CB LEU A 4 6.299 13.065 23.443 1.00 12.22 C ATOM 49 CG LEU A 4 6.020 12.807 21.955 1.00 53.24 C ATOM 50 CD1 LEU A 4 5.949 11.317 21.652 1.00 30.11 C ATOM 51 CD2 LEU A 4 4.732 13.499 21.536 1.00 54.11 C ATOM 0 H LEU A 4 7.100 10.765 24.275 1.00 41.02 H new ATOM 0 HA LEU A 4 8.428 13.129 23.199 1.00 64.41 H new ATOM 0 HB2 LEU A 4 5.590 12.483 24.032 1.00 12.22 H new ATOM 0 HB3 LEU A 4 6.100 14.116 23.653 1.00 12.22 H new ATOM 0 HG LEU A 4 6.848 13.221 21.380 1.00 53.24 H new ATOM 0 HD11 LEU A 4 5.750 11.171 20.590 1.00 30.11 H new ATOM 0 HD12 LEU A 4 6.898 10.847 21.912 1.00 30.11 H new ATOM 0 HD13 LEU A 4 5.148 10.865 22.237 1.00 30.11 H new ATOM 0 HD21 LEU A 4 4.544 13.309 20.479 1.00 54.11 H new ATOM 0 HD22 LEU A 4 3.902 13.112 22.127 1.00 54.11 H new ATOM 0 HD23 LEU A 4 4.825 14.572 21.701 1.00 54.11 H new ATOM 63 N GLU A 5 9.113 14.095 25.358 1.00 14.12 N ATOM 64 CA GLU A 5 9.484 14.888 26.534 1.00 23.20 C ATOM 65 C GLU A 5 9.819 14.020 27.749 1.00 50.25 C ATOM 66 O GLU A 5 10.989 13.815 28.068 1.00 10.21 O ATOM 67 CB GLU A 5 8.379 15.890 26.894 1.00 53.33 C ATOM 68 CG GLU A 5 8.167 16.977 25.852 1.00 43.13 C ATOM 69 CD GLU A 5 9.363 17.898 25.714 1.00 22.13 C ATOM 70 OE1 GLU A 5 9.468 18.866 26.499 1.00 3.34 O ATOM 71 OE2 GLU A 5 10.206 17.660 24.826 1.00 74.34 O ATOM 0 H GLU A 5 9.802 14.130 24.607 1.00 14.12 H new ATOM 0 HA GLU A 5 10.388 15.433 26.263 1.00 23.20 H new ATOM 0 HB2 GLU A 5 7.444 15.349 27.035 1.00 53.33 H new ATOM 0 HB3 GLU A 5 8.623 16.358 27.848 1.00 53.33 H new ATOM 0 HG2 GLU A 5 7.957 16.514 24.888 1.00 43.13 H new ATOM 0 HG3 GLU A 5 7.290 17.566 26.121 1.00 43.13 H new ATOM 78 N LYS A 6 8.793 13.485 28.399 1.00 2.53 N ATOM 79 CA LYS A 6 8.950 12.858 29.710 1.00 51.12 C ATOM 80 C LYS A 6 9.500 11.432 29.632 1.00 14.40 C ATOM 81 O LYS A 6 8.949 10.512 30.234 1.00 40.42 O ATOM 82 CB LYS A 6 7.614 12.886 30.468 1.00 33.31 C ATOM 83 CG LYS A 6 6.424 12.369 29.671 1.00 54.20 C ATOM 84 CD LYS A 6 5.123 12.603 30.424 1.00 61.15 C ATOM 85 CE LYS A 6 3.901 12.257 29.581 1.00 40.11 C ATOM 86 NZ LYS A 6 3.692 10.786 29.437 1.00 61.43 N ATOM 0 H LYS A 6 7.838 13.472 28.040 1.00 2.53 H new ATOM 0 HA LYS A 6 9.692 13.440 30.256 1.00 51.12 H new ATOM 0 HB2 LYS A 6 7.713 12.291 31.376 1.00 33.31 H new ATOM 0 HB3 LYS A 6 7.409 13.910 30.779 1.00 33.31 H new ATOM 0 HG2 LYS A 6 6.384 12.870 28.704 1.00 54.20 H new ATOM 0 HG3 LYS A 6 6.548 11.304 29.474 1.00 54.20 H new ATOM 0 HD2 LYS A 6 5.118 12.001 31.333 1.00 61.15 H new ATOM 0 HD3 LYS A 6 5.066 13.647 30.732 1.00 61.15 H new ATOM 0 HE2 LYS A 6 3.015 12.702 30.034 1.00 40.11 H new ATOM 0 HE3 LYS A 6 4.010 12.702 28.592 1.00 40.11 H new ATOM 0 HZ1 LYS A 6 2.858 10.611 28.841 1.00 61.43 H new ATOM 0 HZ2 LYS A 6 4.530 10.358 28.995 1.00 61.43 H new ATOM 0 HZ3 LYS A 6 3.542 10.363 30.375 1.00 61.43 H new ATOM 100 N GLY A 7 10.594 11.250 28.903 1.00 1.20 N ATOM 101 CA GLY A 7 11.279 9.971 28.917 1.00 23.44 C ATOM 102 C GLY A 7 12.117 9.724 27.680 1.00 3.44 C ATOM 103 O GLY A 7 12.296 8.577 27.269 1.00 63.22 O ATOM 0 H GLY A 7 11.017 11.960 28.306 1.00 1.20 H new ATOM 0 HA2 GLY A 7 11.920 9.920 29.797 1.00 23.44 H new ATOM 0 HA3 GLY A 7 10.542 9.174 29.013 1.00 23.44 H new ATOM 107 N LEU A 8 12.627 10.787 27.079 1.00 2.11 N ATOM 108 CA LEU A 8 13.486 10.651 25.915 1.00 23.14 C ATOM 109 C LEU A 8 14.943 10.842 26.321 1.00 21.44 C ATOM 110 O LEU A 8 15.380 11.963 26.582 1.00 51.42 O ATOM 111 CB LEU A 8 13.091 11.663 24.837 1.00 34.34 C ATOM 112 CG LEU A 8 13.753 11.449 23.475 1.00 63.53 C ATOM 113 CD1 LEU A 8 13.382 10.081 22.914 1.00 34.21 C ATOM 114 CD2 LEU A 8 13.348 12.551 22.506 1.00 73.33 C ATOM 0 H LEU A 8 12.462 11.749 27.376 1.00 2.11 H new ATOM 0 HA LEU A 8 13.365 9.650 25.502 1.00 23.14 H new ATOM 0 HB2 LEU A 8 12.009 11.629 24.707 1.00 34.34 H new ATOM 0 HB3 LEU A 8 13.339 12.664 25.191 1.00 34.34 H new ATOM 0 HG LEU A 8 14.834 11.488 23.606 1.00 63.53 H new ATOM 0 HD11 LEU A 8 13.861 9.943 21.944 1.00 34.21 H new ATOM 0 HD12 LEU A 8 13.719 9.303 23.599 1.00 34.21 H new ATOM 0 HD13 LEU A 8 12.300 10.017 22.797 1.00 34.21 H new ATOM 0 HD21 LEU A 8 13.828 12.383 21.542 1.00 73.33 H new ATOM 0 HD22 LEU A 8 12.266 12.543 22.378 1.00 73.33 H new ATOM 0 HD23 LEU A 8 13.660 13.517 22.903 1.00 73.33 H new ATOM 126 N ASP A 9 15.682 9.743 26.376 1.00 32.43 N ATOM 127 CA ASP A 9 17.053 9.758 26.878 1.00 11.31 C ATOM 128 C ASP A 9 17.960 10.631 26.024 1.00 25.11 C ATOM 129 O ASP A 9 18.719 11.446 26.549 1.00 13.44 O ATOM 130 CB ASP A 9 17.623 8.342 26.937 1.00 45.24 C ATOM 131 CG ASP A 9 16.929 7.477 27.965 1.00 1.21 C ATOM 132 OD1 ASP A 9 17.276 7.574 29.160 1.00 43.31 O ATOM 133 OD2 ASP A 9 16.029 6.701 27.588 1.00 55.12 O ATOM 0 H ASP A 9 15.355 8.824 26.078 1.00 32.43 H new ATOM 0 HA ASP A 9 17.018 10.179 27.883 1.00 11.31 H new ATOM 0 HB2 ASP A 9 17.532 7.877 25.955 1.00 45.24 H new ATOM 0 HB3 ASP A 9 18.687 8.392 27.169 1.00 45.24 H new ATOM 138 N GLY A 10 17.866 10.459 24.711 1.00 64.23 N ATOM 139 CA GLY A 10 18.737 11.175 23.790 1.00 31.22 C ATOM 140 C GLY A 10 18.618 12.683 23.894 1.00 71.34 C ATOM 141 O GLY A 10 19.604 13.398 23.724 1.00 62.55 O ATOM 0 H GLY A 10 17.198 9.832 24.262 1.00 64.23 H new ATOM 0 HA2 GLY A 10 19.771 10.886 23.981 1.00 31.22 H new ATOM 0 HA3 GLY A 10 18.504 10.870 22.770 1.00 31.22 H new ATOM 145 N ALA A 11 17.422 13.166 24.193 1.00 15.33 N ATOM 146 CA ALA A 11 17.173 14.599 24.256 1.00 54.03 C ATOM 147 C ALA A 11 17.243 15.115 25.688 1.00 1.11 C ATOM 148 O ALA A 11 16.971 16.289 25.948 1.00 74.34 O ATOM 149 CB ALA A 11 15.821 14.925 23.644 1.00 32.03 C ATOM 0 H ALA A 11 16.607 12.587 24.396 1.00 15.33 H new ATOM 0 HA ALA A 11 17.954 15.099 23.683 1.00 54.03 H new ATOM 0 HB1 ALA A 11 15.647 16.000 23.697 1.00 32.03 H new ATOM 0 HB2 ALA A 11 15.807 14.607 22.602 1.00 32.03 H new ATOM 0 HB3 ALA A 11 15.038 14.403 24.193 1.00 32.03 H new ATOM 155 N LYS A 12 17.610 14.243 26.619 1.00 22.10 N ATOM 156 CA LYS A 12 17.693 14.622 28.025 1.00 14.42 C ATOM 157 C LYS A 12 19.112 14.471 28.555 1.00 72.40 C ATOM 158 O LYS A 12 19.694 15.435 29.053 1.00 3.14 O ATOM 159 CB LYS A 12 16.722 13.793 28.875 1.00 52.12 C ATOM 160 CG LYS A 12 15.396 14.490 29.155 1.00 14.24 C ATOM 161 CD LYS A 12 14.645 14.821 27.877 1.00 31.24 C ATOM 162 CE LYS A 12 13.382 15.624 28.154 1.00 50.01 C ATOM 163 NZ LYS A 12 13.675 16.928 28.805 1.00 24.41 N ATOM 0 H LYS A 12 17.854 13.271 26.427 1.00 22.10 H new ATOM 0 HA LYS A 12 17.410 15.672 28.097 1.00 14.42 H new ATOM 0 HB2 LYS A 12 16.525 12.849 28.367 1.00 52.12 H new ATOM 0 HB3 LYS A 12 17.201 13.550 29.824 1.00 52.12 H new ATOM 0 HG2 LYS A 12 14.776 13.851 29.784 1.00 14.24 H new ATOM 0 HG3 LYS A 12 15.580 15.407 29.715 1.00 14.24 H new ATOM 0 HD2 LYS A 12 15.296 15.386 27.209 1.00 31.24 H new ATOM 0 HD3 LYS A 12 14.383 13.898 27.360 1.00 31.24 H new ATOM 0 HE2 LYS A 12 12.852 15.799 27.218 1.00 50.01 H new ATOM 0 HE3 LYS A 12 12.717 15.043 28.793 1.00 50.01 H new ATOM 0 HZ1 LYS A 12 12.849 17.554 28.716 1.00 24.41 H new ATOM 0 HZ2 LYS A 12 13.885 16.774 29.812 1.00 24.41 H new ATOM 0 HZ3 LYS A 12 14.496 17.370 28.344 1.00 24.41 H new ATOM 177 N LYS A 13 19.655 13.258 28.446 1.00 4.33 N ATOM 178 CA LYS A 13 21.006 12.943 28.923 1.00 14.25 C ATOM 179 C LYS A 13 21.162 13.242 30.417 1.00 64.14 C ATOM 180 O LYS A 13 22.271 13.492 30.895 1.00 35.24 O ATOM 181 CB LYS A 13 22.059 13.711 28.112 1.00 34.44 C ATOM 182 CG LYS A 13 22.079 13.348 26.633 1.00 45.54 C ATOM 183 CD LYS A 13 22.383 11.871 26.414 1.00 53.04 C ATOM 184 CE LYS A 13 23.766 11.492 26.929 1.00 61.44 C ATOM 185 NZ LYS A 13 24.851 12.203 26.202 1.00 1.12 N ATOM 0 H LYS A 13 19.172 12.465 28.025 1.00 4.33 H new ATOM 0 HA LYS A 13 21.162 11.874 28.780 1.00 14.25 H new ATOM 0 HB2 LYS A 13 21.872 14.780 28.212 1.00 34.44 H new ATOM 0 HB3 LYS A 13 23.044 13.518 28.537 1.00 34.44 H new ATOM 0 HG2 LYS A 13 21.114 13.590 26.187 1.00 45.54 H new ATOM 0 HG3 LYS A 13 22.828 13.952 26.121 1.00 45.54 H new ATOM 0 HD2 LYS A 13 21.630 11.267 26.919 1.00 53.04 H new ATOM 0 HD3 LYS A 13 22.316 11.641 25.351 1.00 53.04 H new ATOM 0 HE2 LYS A 13 23.832 11.723 27.992 1.00 61.44 H new ATOM 0 HE3 LYS A 13 23.907 10.416 26.827 1.00 61.44 H new ATOM 0 HZ1 LYS A 13 25.764 11.751 26.412 1.00 1.12 H new ATOM 0 HZ2 LYS A 13 24.670 12.159 25.179 1.00 1.12 H new ATOM 0 HZ3 LYS A 13 24.879 13.197 26.506 1.00 1.12 H new ATOM 199 N ALA A 14 20.044 13.185 31.139 1.00 4.04 N ATOM 200 CA ALA A 14 20.010 13.429 32.581 1.00 51.22 C ATOM 201 C ALA A 14 20.427 14.858 32.920 1.00 24.43 C ATOM 202 O ALA A 14 21.515 15.078 33.444 1.00 32.53 O ATOM 203 CB ALA A 14 20.872 12.419 33.333 1.00 41.10 C ATOM 0 H ALA A 14 19.132 12.967 30.739 1.00 4.04 H new ATOM 0 HA ALA A 14 18.977 13.300 32.906 1.00 51.22 H new ATOM 0 HB1 ALA A 14 20.826 12.626 34.402 1.00 41.10 H new ATOM 0 HB2 ALA A 14 20.502 11.412 33.143 1.00 41.10 H new ATOM 0 HB3 ALA A 14 21.904 12.497 32.992 1.00 41.10 H new ATOM 209 N VAL A 15 19.536 15.804 32.576 1.00 53.25 N ATOM 210 CA VAL A 15 19.649 17.258 32.857 1.00 45.14 C ATOM 211 C VAL A 15 20.884 17.941 32.237 1.00 73.12 C ATOM 212 O VAL A 15 20.801 19.095 31.807 1.00 13.23 O ATOM 213 CB VAL A 15 19.547 17.604 34.374 1.00 51.22 C ATOM 214 CG1 VAL A 15 18.358 16.896 35.012 1.00 62.12 C ATOM 215 CG2 VAL A 15 20.831 17.303 35.137 1.00 51.20 C ATOM 0 H VAL A 15 18.679 15.573 32.073 1.00 53.25 H new ATOM 0 HA VAL A 15 18.777 17.673 32.353 1.00 45.14 H new ATOM 0 HB VAL A 15 19.391 18.681 34.439 1.00 51.22 H new ATOM 0 HG11 VAL A 15 18.307 17.152 36.070 1.00 62.12 H new ATOM 0 HG12 VAL A 15 17.439 17.211 34.518 1.00 62.12 H new ATOM 0 HG13 VAL A 15 18.476 15.818 34.905 1.00 62.12 H new ATOM 0 HG21 VAL A 15 20.700 17.564 36.187 1.00 51.20 H new ATOM 0 HG22 VAL A 15 21.064 16.241 35.053 1.00 51.20 H new ATOM 0 HG23 VAL A 15 21.649 17.888 34.717 1.00 51.20 H new ATOM 225 N GLY A 16 22.006 17.242 32.176 1.00 23.44 N ATOM 226 CA GLY A 16 23.226 17.829 31.661 1.00 11.24 C ATOM 227 C GLY A 16 23.152 18.132 30.174 1.00 13.41 C ATOM 228 O GLY A 16 22.570 17.367 29.401 1.00 53.40 O ATOM 0 H GLY A 16 22.094 16.271 32.476 1.00 23.44 H new ATOM 0 HA2 GLY A 16 23.438 18.750 32.205 1.00 11.24 H new ATOM 0 HA3 GLY A 16 24.058 17.150 31.848 1.00 11.24 H new ATOM 232 N GLY A 17 23.750 19.242 29.773 1.00 70.51 N ATOM 233 CA GLY A 17 23.724 19.645 28.382 1.00 22.22 C ATOM 234 C GLY A 17 24.847 19.028 27.579 1.00 12.10 C ATOM 235 O GLY A 17 25.672 19.736 27.005 1.00 44.34 O ATOM 0 H GLY A 17 24.257 19.876 30.391 1.00 70.51 H new ATOM 0 HA2 GLY A 17 22.768 19.360 27.942 1.00 22.22 H new ATOM 0 HA3 GLY A 17 23.792 20.731 28.320 1.00 22.22 H new ATOM 239 N LEU A 18 24.890 17.707 27.541 1.00 15.33 N ATOM 240 CA LEU A 18 25.905 17.015 26.764 1.00 24.53 C ATOM 241 C LEU A 18 25.262 16.013 25.809 1.00 54.31 C ATOM 242 O LEU A 18 24.847 14.924 26.209 1.00 34.00 O ATOM 243 CB LEU A 18 26.947 16.322 27.671 1.00 71.33 C ATOM 244 CG LEU A 18 26.447 15.177 28.571 1.00 54.42 C ATOM 245 CD1 LEU A 18 27.625 14.361 29.081 1.00 20.32 C ATOM 246 CD2 LEU A 18 25.647 15.714 29.747 1.00 42.04 C ATOM 0 H LEU A 18 24.240 17.096 28.035 1.00 15.33 H new ATOM 0 HA LEU A 18 26.435 17.763 26.174 1.00 24.53 H new ATOM 0 HB2 LEU A 18 27.740 15.930 27.035 1.00 71.33 H new ATOM 0 HB3 LEU A 18 27.397 17.082 28.310 1.00 71.33 H new ATOM 0 HG LEU A 18 25.795 14.539 27.974 1.00 54.42 H new ATOM 0 HD11 LEU A 18 27.261 13.554 29.716 1.00 20.32 H new ATOM 0 HD12 LEU A 18 28.169 13.940 28.236 1.00 20.32 H new ATOM 0 HD13 LEU A 18 28.291 15.004 29.657 1.00 20.32 H new ATOM 0 HD21 LEU A 18 25.307 14.883 30.365 1.00 42.04 H new ATOM 0 HD22 LEU A 18 26.276 16.376 30.343 1.00 42.04 H new ATOM 0 HD23 LEU A 18 24.784 16.268 29.377 1.00 42.04 H new ATOM 258 N GLY A 19 25.129 16.413 24.552 1.00 23.43 N ATOM 259 CA GLY A 19 24.656 15.503 23.530 1.00 73.01 C ATOM 260 C GLY A 19 23.177 15.650 23.238 1.00 52.43 C ATOM 261 O GLY A 19 22.745 15.422 22.104 1.00 41.11 O ATOM 0 H GLY A 19 25.341 17.354 24.222 1.00 23.43 H new ATOM 0 HA2 GLY A 19 25.219 15.673 22.613 1.00 73.01 H new ATOM 0 HA3 GLY A 19 24.858 14.479 23.843 1.00 73.01 H new ATOM 265 N LYS A 20 22.406 16.058 24.245 1.00 32.14 N ATOM 266 CA LYS A 20 20.949 16.130 24.119 1.00 13.11 C ATOM 267 C LYS A 20 20.529 17.085 23.006 1.00 52.53 C ATOM 268 O LYS A 20 19.600 16.806 22.253 1.00 15.04 O ATOM 269 CB LYS A 20 20.296 16.529 25.449 1.00 41.22 C ATOM 270 CG LYS A 20 20.751 17.865 26.020 1.00 30.41 C ATOM 271 CD LYS A 20 19.932 18.230 27.251 1.00 23.22 C ATOM 272 CE LYS A 20 20.407 19.524 27.895 1.00 63.43 C ATOM 273 NZ LYS A 20 19.570 19.898 29.066 1.00 43.42 N ATOM 0 H LYS A 20 22.764 16.344 25.156 1.00 32.14 H new ATOM 0 HA LYS A 20 20.598 15.133 23.853 1.00 13.11 H new ATOM 0 HB2 LYS A 20 19.215 16.561 25.310 1.00 41.22 H new ATOM 0 HB3 LYS A 20 20.500 15.750 26.184 1.00 41.22 H new ATOM 0 HG2 LYS A 20 21.808 17.813 26.282 1.00 30.41 H new ATOM 0 HG3 LYS A 20 20.648 18.644 25.264 1.00 30.41 H new ATOM 0 HD2 LYS A 20 18.883 18.329 26.971 1.00 23.22 H new ATOM 0 HD3 LYS A 20 19.993 17.421 27.979 1.00 23.22 H new ATOM 0 HE2 LYS A 20 21.445 19.414 28.210 1.00 63.43 H new ATOM 0 HE3 LYS A 20 20.381 20.327 27.159 1.00 63.43 H new ATOM 0 HZ1 LYS A 20 19.428 20.928 29.076 1.00 43.42 H new ATOM 0 HZ2 LYS A 20 18.648 19.422 29.000 1.00 43.42 H new ATOM 0 HZ3 LYS A 20 20.048 19.606 29.942 1.00 43.42 H new ATOM 287 N LEU A 21 21.229 18.198 22.891 1.00 31.23 N ATOM 288 CA LEU A 21 20.961 19.157 21.833 1.00 65.34 C ATOM 289 C LEU A 21 22.148 19.210 20.890 1.00 52.13 C ATOM 290 O LEU A 21 22.319 20.163 20.132 1.00 42.53 O ATOM 291 CB LEU A 21 20.672 20.538 22.423 1.00 12.43 C ATOM 292 CG LEU A 21 19.402 20.625 23.273 1.00 23.01 C ATOM 293 CD1 LEU A 21 19.242 22.019 23.850 1.00 41.13 C ATOM 294 CD2 LEU A 21 18.179 20.250 22.449 1.00 75.45 C ATOM 0 H LEU A 21 21.989 18.462 23.518 1.00 31.23 H new ATOM 0 HA LEU A 21 20.079 18.842 21.275 1.00 65.34 H new ATOM 0 HB2 LEU A 21 21.522 20.840 23.035 1.00 12.43 H new ATOM 0 HB3 LEU A 21 20.595 21.256 21.607 1.00 12.43 H new ATOM 0 HG LEU A 21 19.493 19.917 24.097 1.00 23.01 H new ATOM 0 HD11 LEU A 21 18.334 22.062 24.451 1.00 41.13 H new ATOM 0 HD12 LEU A 21 20.103 22.255 24.476 1.00 41.13 H new ATOM 0 HD13 LEU A 21 19.174 22.743 23.038 1.00 41.13 H new ATOM 0 HD21 LEU A 21 17.286 20.318 23.071 1.00 75.45 H new ATOM 0 HD22 LEU A 21 18.086 20.933 21.605 1.00 75.45 H new ATOM 0 HD23 LEU A 21 18.287 19.230 22.080 1.00 75.45 H new ATOM 306 N GLY A 22 22.958 18.164 20.943 1.00 74.23 N ATOM 307 CA GLY A 22 24.153 18.107 20.134 1.00 73.05 C ATOM 308 C GLY A 22 24.066 17.067 19.036 1.00 72.13 C ATOM 309 O GLY A 22 24.240 17.383 17.863 1.00 21.05 O ATOM 0 H GLY A 22 22.806 17.349 21.537 1.00 74.23 H new ATOM 0 HA2 GLY A 22 24.332 19.086 19.689 1.00 73.05 H new ATOM 0 HA3 GLY A 22 25.009 17.885 20.772 1.00 73.05 H new ATOM 313 N LYS A 23 23.784 15.823 19.407 1.00 54.20 N ATOM 314 CA LYS A 23 23.778 14.737 18.432 1.00 0.23 C ATOM 315 C LYS A 23 22.361 14.272 18.109 1.00 4.24 C ATOM 316 O LYS A 23 22.086 13.825 16.998 1.00 0.43 O ATOM 317 CB LYS A 23 24.639 13.562 18.932 1.00 23.51 C ATOM 318 CG LYS A 23 24.113 12.851 20.177 1.00 33.22 C ATOM 319 CD LYS A 23 23.102 11.765 19.827 1.00 50.41 C ATOM 320 CE LYS A 23 22.576 11.060 21.066 1.00 64.01 C ATOM 321 NZ LYS A 23 21.581 10.008 20.723 1.00 5.03 N ATOM 0 H LYS A 23 23.559 15.543 20.362 1.00 54.20 H new ATOM 0 HA LYS A 23 24.211 15.120 17.508 1.00 0.23 H new ATOM 0 HB2 LYS A 23 24.730 12.832 18.128 1.00 23.51 H new ATOM 0 HB3 LYS A 23 25.643 13.932 19.142 1.00 23.51 H new ATOM 0 HG2 LYS A 23 24.947 12.409 20.722 1.00 33.22 H new ATOM 0 HG3 LYS A 23 23.648 13.579 20.842 1.00 33.22 H new ATOM 0 HD2 LYS A 23 22.269 12.207 19.280 1.00 50.41 H new ATOM 0 HD3 LYS A 23 23.568 11.035 19.164 1.00 50.41 H new ATOM 0 HE2 LYS A 23 23.407 10.611 21.609 1.00 64.01 H new ATOM 0 HE3 LYS A 23 22.118 11.790 21.733 1.00 64.01 H new ATOM 0 HZ1 LYS A 23 21.536 9.309 21.492 1.00 5.03 H new ATOM 0 HZ2 LYS A 23 20.645 10.444 20.596 1.00 5.03 H new ATOM 0 HZ3 LYS A 23 21.866 9.535 19.842 1.00 5.03 H new ATOM 335 N ASP A 24 21.458 14.390 19.074 1.00 70.35 N ATOM 336 CA ASP A 24 20.122 13.826 18.923 1.00 64.44 C ATOM 337 C ASP A 24 19.150 14.879 18.409 1.00 64.33 C ATOM 338 O ASP A 24 18.012 14.577 18.057 1.00 42.14 O ATOM 339 CB ASP A 24 19.637 13.255 20.256 1.00 33.10 C ATOM 340 CG ASP A 24 18.738 12.050 20.070 1.00 72.42 C ATOM 341 OD1 ASP A 24 19.262 10.970 19.712 1.00 11.22 O ATOM 342 OD2 ASP A 24 17.520 12.163 20.294 1.00 72.33 O ATOM 0 H ASP A 24 21.623 14.866 19.961 1.00 70.35 H new ATOM 0 HA ASP A 24 20.167 13.018 18.192 1.00 64.44 H new ATOM 0 HB2 ASP A 24 20.497 12.974 20.863 1.00 33.10 H new ATOM 0 HB3 ASP A 24 19.098 14.027 20.805 1.00 33.10 H new ATOM 347 N ALA A 25 19.627 16.113 18.331 1.00 43.01 N ATOM 348 CA ALA A 25 18.800 17.233 17.903 1.00 21.44 C ATOM 349 C ALA A 25 18.472 17.153 16.414 1.00 31.53 C ATOM 350 O ALA A 25 17.598 17.867 15.920 1.00 30.22 O ATOM 351 CB ALA A 25 19.493 18.545 18.229 1.00 4.41 C ATOM 0 H ALA A 25 20.588 16.365 18.560 1.00 43.01 H new ATOM 0 HA ALA A 25 17.857 17.184 18.447 1.00 21.44 H new ATOM 0 HB1 ALA A 25 18.868 19.377 17.906 1.00 4.41 H new ATOM 0 HB2 ALA A 25 19.658 18.612 19.304 1.00 4.41 H new ATOM 0 HB3 ALA A 25 20.451 18.589 17.711 1.00 4.41 H new ATOM 357 N VAL A 26 19.162 16.266 15.707 1.00 34.10 N ATOM 358 CA VAL A 26 18.937 16.077 14.280 1.00 44.24 C ATOM 359 C VAL A 26 17.565 15.441 14.029 1.00 14.23 C ATOM 360 O VAL A 26 16.982 15.593 12.951 1.00 31.10 O ATOM 361 CB VAL A 26 20.050 15.207 13.646 1.00 15.45 C ATOM 362 CG1 VAL A 26 20.036 13.797 14.214 1.00 3.24 C ATOM 363 CG2 VAL A 26 19.927 15.173 12.129 1.00 70.14 C ATOM 0 H VAL A 26 19.885 15.664 16.101 1.00 34.10 H new ATOM 0 HA VAL A 26 18.962 17.060 13.809 1.00 44.24 H new ATOM 0 HB VAL A 26 21.006 15.666 13.898 1.00 15.45 H new ATOM 0 HG11 VAL A 26 20.828 13.210 13.750 1.00 3.24 H new ATOM 0 HG12 VAL A 26 20.198 13.837 15.291 1.00 3.24 H new ATOM 0 HG13 VAL A 26 19.072 13.332 14.009 1.00 3.24 H new ATOM 0 HG21 VAL A 26 20.722 14.554 11.713 1.00 70.14 H new ATOM 0 HG22 VAL A 26 18.959 14.755 11.852 1.00 70.14 H new ATOM 0 HG23 VAL A 26 20.011 16.186 11.734 1.00 70.14 H new ATOM 373 N GLU A 27 17.042 14.757 15.042 1.00 71.33 N ATOM 374 CA GLU A 27 15.735 14.120 14.943 1.00 4.43 C ATOM 375 C GLU A 27 14.636 15.163 14.769 1.00 45.53 C ATOM 376 O GLU A 27 13.657 14.940 14.058 1.00 62.31 O ATOM 377 CB GLU A 27 15.466 13.268 16.184 1.00 62.51 C ATOM 378 CG GLU A 27 16.385 12.064 16.305 1.00 71.03 C ATOM 379 CD GLU A 27 16.245 11.111 15.135 1.00 2.41 C ATOM 380 OE1 GLU A 27 15.271 10.327 15.112 1.00 2.31 O ATOM 381 OE2 GLU A 27 17.105 11.144 14.229 1.00 60.52 O ATOM 0 H GLU A 27 17.505 14.630 15.942 1.00 71.33 H new ATOM 0 HA GLU A 27 15.735 13.474 14.065 1.00 4.43 H new ATOM 0 HB2 GLU A 27 15.576 13.890 17.072 1.00 62.51 H new ATOM 0 HB3 GLU A 27 14.432 12.925 16.162 1.00 62.51 H new ATOM 0 HG2 GLU A 27 17.418 12.404 16.371 1.00 71.03 H new ATOM 0 HG3 GLU A 27 16.164 11.533 17.231 1.00 71.03 H new ATOM 388 N ASP A 28 14.821 16.313 15.400 1.00 53.22 N ATOM 389 CA ASP A 28 13.843 17.392 15.323 1.00 13.14 C ATOM 390 C ASP A 28 13.903 18.078 13.958 1.00 42.54 C ATOM 391 O ASP A 28 12.987 18.802 13.567 1.00 71.44 O ATOM 392 CB ASP A 28 14.095 18.404 16.448 1.00 23.52 C ATOM 393 CG ASP A 28 13.175 19.611 16.389 1.00 12.33 C ATOM 394 OD1 ASP A 28 11.971 19.471 16.694 1.00 30.32 O ATOM 395 OD2 ASP A 28 13.659 20.716 16.055 1.00 25.24 O ATOM 0 H ASP A 28 15.639 16.525 15.972 1.00 53.22 H new ATOM 0 HA ASP A 28 12.845 16.971 15.445 1.00 13.14 H new ATOM 0 HB2 ASP A 28 13.969 17.906 17.410 1.00 23.52 H new ATOM 0 HB3 ASP A 28 15.130 18.742 16.398 1.00 23.52 H new ATOM 400 N LEU A 29 14.977 17.820 13.222 1.00 51.15 N ATOM 401 CA LEU A 29 15.174 18.447 11.925 1.00 2.43 C ATOM 402 C LEU A 29 14.623 17.583 10.796 1.00 70.13 C ATOM 403 O LEU A 29 13.548 17.856 10.268 1.00 73.11 O ATOM 404 CB LEU A 29 16.660 18.738 11.688 1.00 73.20 C ATOM 405 CG LEU A 29 17.293 19.732 12.662 1.00 51.04 C ATOM 406 CD1 LEU A 29 18.778 19.884 12.376 1.00 11.12 C ATOM 407 CD2 LEU A 29 16.591 21.079 12.579 1.00 33.12 C ATOM 0 H LEU A 29 15.722 17.182 13.502 1.00 51.15 H new ATOM 0 HA LEU A 29 14.624 19.388 11.929 1.00 2.43 H new ATOM 0 HB2 LEU A 29 17.211 17.799 11.743 1.00 73.20 H new ATOM 0 HB3 LEU A 29 16.782 19.120 10.674 1.00 73.20 H new ATOM 0 HG LEU A 29 17.176 19.346 13.675 1.00 51.04 H new ATOM 0 HD11 LEU A 29 19.213 20.595 13.078 1.00 11.12 H new ATOM 0 HD12 LEU A 29 19.270 18.918 12.486 1.00 11.12 H new ATOM 0 HD13 LEU A 29 18.917 20.248 11.358 1.00 11.12 H new ATOM 0 HD21 LEU A 29 17.054 21.774 13.279 1.00 33.12 H new ATOM 0 HD22 LEU A 29 16.677 21.472 11.566 1.00 33.12 H new ATOM 0 HD23 LEU A 29 15.538 20.957 12.833 1.00 33.12 H new ATOM 419 N GLU A 30 15.346 16.527 10.445 1.00 23.02 N ATOM 420 CA GLU A 30 15.004 15.737 9.270 1.00 62.25 C ATOM 421 C GLU A 30 14.184 14.498 9.618 1.00 64.40 C ATOM 422 O GLU A 30 13.451 13.983 8.773 1.00 33.41 O ATOM 423 CB GLU A 30 16.268 15.326 8.514 1.00 53.43 C ATOM 424 CG GLU A 30 17.282 14.590 9.369 1.00 51.11 C ATOM 425 CD GLU A 30 18.412 14.013 8.548 1.00 34.14 C ATOM 426 OE1 GLU A 30 19.194 14.793 7.978 1.00 40.34 O ATOM 427 OE2 GLU A 30 18.507 12.772 8.449 1.00 13.23 O ATOM 0 H GLU A 30 16.167 16.200 10.953 1.00 23.02 H new ATOM 0 HA GLU A 30 14.387 16.371 8.634 1.00 62.25 H new ATOM 0 HB2 GLU A 30 15.987 14.692 7.673 1.00 53.43 H new ATOM 0 HB3 GLU A 30 16.737 16.218 8.098 1.00 53.43 H new ATOM 0 HG2 GLU A 30 17.689 15.273 10.115 1.00 51.11 H new ATOM 0 HG3 GLU A 30 16.783 13.787 9.911 1.00 51.11 H new ATOM 434 N SER A 31 14.294 14.025 10.853 1.00 70.44 N ATOM 435 CA SER A 31 13.601 12.804 11.252 1.00 51.43 C ATOM 436 C SER A 31 12.096 13.048 11.318 1.00 43.43 C ATOM 437 O SER A 31 11.299 12.208 10.894 1.00 63.20 O ATOM 438 CB SER A 31 14.133 12.305 12.599 1.00 34.13 C ATOM 439 OG SER A 31 13.618 11.027 12.929 1.00 12.44 O ATOM 0 H SER A 31 14.849 14.461 11.589 1.00 70.44 H new ATOM 0 HA SER A 31 13.790 12.033 10.505 1.00 51.43 H new ATOM 0 HB2 SER A 31 15.222 12.260 12.565 1.00 34.13 H new ATOM 0 HB3 SER A 31 13.867 13.017 13.381 1.00 34.13 H new ATOM 0 HG SER A 31 14.116 10.660 13.689 1.00 12.44 H new ATOM 445 N VAL A 32 11.709 14.221 11.814 1.00 32.11 N ATOM 446 CA VAL A 32 10.301 14.583 11.899 1.00 25.40 C ATOM 447 C VAL A 32 9.696 14.706 10.497 1.00 10.34 C ATOM 448 O VAL A 32 8.509 14.445 10.295 1.00 74.40 O ATOM 449 CB VAL A 32 10.104 15.906 12.682 1.00 62.41 C ATOM 450 CG1 VAL A 32 10.749 17.080 11.958 1.00 0.31 C ATOM 451 CG2 VAL A 32 8.627 16.172 12.933 1.00 52.23 C ATOM 0 H VAL A 32 12.351 14.934 12.162 1.00 32.11 H new ATOM 0 HA VAL A 32 9.786 13.790 12.441 1.00 25.40 H new ATOM 0 HB VAL A 32 10.600 15.797 13.646 1.00 62.41 H new ATOM 0 HG11 VAL A 32 10.593 17.993 12.533 1.00 0.31 H new ATOM 0 HG12 VAL A 32 11.818 16.898 11.850 1.00 0.31 H new ATOM 0 HG13 VAL A 32 10.298 17.191 10.972 1.00 0.31 H new ATOM 0 HG21 VAL A 32 8.514 17.106 13.484 1.00 52.23 H new ATOM 0 HG22 VAL A 32 8.104 16.247 11.980 1.00 52.23 H new ATOM 0 HG23 VAL A 32 8.204 15.354 13.515 1.00 52.23 H new ATOM 461 N GLY A 33 10.544 15.051 9.528 1.00 72.53 N ATOM 462 CA GLY A 33 10.097 15.262 8.165 1.00 43.53 C ATOM 463 C GLY A 33 9.646 13.983 7.490 1.00 5.43 C ATOM 464 O GLY A 33 8.951 14.025 6.474 1.00 63.40 O ATOM 0 H GLY A 33 11.545 15.189 9.669 1.00 72.53 H new ATOM 0 HA2 GLY A 33 9.275 15.977 8.164 1.00 43.53 H new ATOM 0 HA3 GLY A 33 10.907 15.707 7.587 1.00 43.53 H new ATOM 468 N LYS A 34 10.042 12.844 8.044 1.00 5.51 N ATOM 469 CA LYS A 34 9.621 11.554 7.514 1.00 45.23 C ATOM 470 C LYS A 34 8.148 11.325 7.833 1.00 4.35 C ATOM 471 O LYS A 34 7.433 10.645 7.097 1.00 54.02 O ATOM 472 CB LYS A 34 10.460 10.424 8.116 1.00 21.11 C ATOM 473 CG LYS A 34 10.163 9.056 7.523 1.00 11.32 C ATOM 474 CD LYS A 34 10.846 7.943 8.301 1.00 33.41 C ATOM 475 CE LYS A 34 10.557 6.581 7.688 1.00 60.32 C ATOM 476 NZ LYS A 34 9.100 6.293 7.618 1.00 0.23 N ATOM 0 H LYS A 34 10.653 12.787 8.859 1.00 5.51 H new ATOM 0 HA LYS A 34 9.765 11.557 6.434 1.00 45.23 H new ATOM 0 HB2 LYS A 34 11.516 10.651 7.971 1.00 21.11 H new ATOM 0 HB3 LYS A 34 10.287 10.389 9.192 1.00 21.11 H new ATOM 0 HG2 LYS A 34 9.086 8.888 7.518 1.00 11.32 H new ATOM 0 HG3 LYS A 34 10.494 9.030 6.485 1.00 11.32 H new ATOM 0 HD2 LYS A 34 11.922 8.116 8.318 1.00 33.41 H new ATOM 0 HD3 LYS A 34 10.505 7.958 9.336 1.00 33.41 H new ATOM 0 HE2 LYS A 34 10.982 6.538 6.685 1.00 60.32 H new ATOM 0 HE3 LYS A 34 11.050 5.808 8.277 1.00 60.32 H new ATOM 0 HZ1 LYS A 34 8.821 5.714 8.436 1.00 0.23 H new ATOM 0 HZ2 LYS A 34 8.569 7.187 7.629 1.00 0.23 H new ATOM 0 HZ3 LYS A 34 8.890 5.776 6.740 1.00 0.23 H new ATOM 490 N GLY A 35 7.700 11.921 8.926 1.00 74.03 N ATOM 491 CA GLY A 35 6.351 11.705 9.387 1.00 42.53 C ATOM 492 C GLY A 35 6.338 10.955 10.699 1.00 14.20 C ATOM 493 O GLY A 35 5.691 9.914 10.822 1.00 62.00 O ATOM 0 H GLY A 35 8.253 12.554 9.504 1.00 74.03 H new ATOM 0 HA2 GLY A 35 5.847 12.664 9.508 1.00 42.53 H new ATOM 0 HA3 GLY A 35 5.793 11.143 8.638 1.00 42.53 H new ATOM 497 N ALA A 36 7.064 11.487 11.680 1.00 22.41 N ATOM 498 CA ALA A 36 7.181 10.859 12.997 1.00 12.44 C ATOM 499 C ALA A 36 5.812 10.666 13.642 1.00 15.14 C ATOM 500 O ALA A 36 5.609 9.738 14.423 1.00 20.42 O ATOM 501 CB ALA A 36 8.083 11.691 13.898 1.00 13.31 C ATOM 0 H ALA A 36 7.585 12.359 11.587 1.00 22.41 H new ATOM 0 HA ALA A 36 7.628 9.874 12.864 1.00 12.44 H new ATOM 0 HB1 ALA A 36 8.162 11.213 14.875 1.00 13.31 H new ATOM 0 HB2 ALA A 36 9.074 11.767 13.450 1.00 13.31 H new ATOM 0 HB3 ALA A 36 7.660 12.689 14.015 1.00 13.31 H new ATOM 507 N VAL A 37 4.873 11.540 13.290 1.00 31.15 N ATOM 508 CA VAL A 37 3.506 11.467 13.800 1.00 31.25 C ATOM 509 C VAL A 37 2.820 10.181 13.327 1.00 1.22 C ATOM 510 O VAL A 37 1.872 9.696 13.946 1.00 2.53 O ATOM 511 CB VAL A 37 2.683 12.696 13.343 1.00 24.23 C ATOM 512 CG1 VAL A 37 1.329 12.738 14.035 1.00 31.34 C ATOM 513 CG2 VAL A 37 3.455 13.984 13.601 1.00 71.00 C ATOM 0 H VAL A 37 5.036 12.315 12.647 1.00 31.15 H new ATOM 0 HA VAL A 37 3.556 11.462 14.889 1.00 31.25 H new ATOM 0 HB VAL A 37 2.510 12.604 12.271 1.00 24.23 H new ATOM 0 HG11 VAL A 37 0.773 13.612 13.694 1.00 31.34 H new ATOM 0 HG12 VAL A 37 0.769 11.835 13.793 1.00 31.34 H new ATOM 0 HG13 VAL A 37 1.473 12.798 15.114 1.00 31.34 H new ATOM 0 HG21 VAL A 37 2.860 14.837 13.273 1.00 71.00 H new ATOM 0 HG22 VAL A 37 3.664 14.076 14.667 1.00 71.00 H new ATOM 0 HG23 VAL A 37 4.394 13.962 13.048 1.00 71.00 H new ATOM 523 N HIS A 38 3.317 9.626 12.232 1.00 74.21 N ATOM 524 CA HIS A 38 2.798 8.374 11.704 1.00 63.21 C ATOM 525 C HIS A 38 3.682 7.212 12.141 1.00 63.41 C ATOM 526 O HIS A 38 3.190 6.204 12.645 1.00 13.21 O ATOM 527 CB HIS A 38 2.718 8.433 10.173 1.00 4.30 C ATOM 528 CG HIS A 38 2.195 7.175 9.539 1.00 23.42 C ATOM 529 ND1 HIS A 38 0.883 7.015 9.151 1.00 10.25 N ATOM 530 CD2 HIS A 38 2.818 6.015 9.226 1.00 74.11 C ATOM 531 CE1 HIS A 38 0.723 5.811 8.632 1.00 0.12 C ATOM 532 NE2 HIS A 38 1.883 5.182 8.669 1.00 74.34 N ATOM 0 H HIS A 38 4.083 10.026 11.690 1.00 74.21 H new ATOM 0 HA HIS A 38 1.794 8.219 12.099 1.00 63.21 H new ATOM 0 HB2 HIS A 38 2.077 9.266 9.885 1.00 4.30 H new ATOM 0 HB3 HIS A 38 3.711 8.642 9.775 1.00 4.30 H new ATOM 0 HD2 HIS A 38 3.862 5.787 9.386 1.00 74.11 H new ATOM 0 HE1 HIS A 38 -0.201 5.409 8.243 1.00 0.12 H new ATOM 0 HE2 HIS A 38 2.055 4.233 8.338 1.00 74.34 H new ATOM 541 N ASP A 39 4.991 7.371 11.953 1.00 21.20 N ATOM 542 CA ASP A 39 5.962 6.312 12.246 1.00 32.33 C ATOM 543 C ASP A 39 5.867 5.823 13.685 1.00 20.32 C ATOM 544 O ASP A 39 6.037 4.632 13.947 1.00 25.40 O ATOM 545 CB ASP A 39 7.387 6.791 11.955 1.00 41.41 C ATOM 546 CG ASP A 39 7.755 6.667 10.491 1.00 23.41 C ATOM 547 OD1 ASP A 39 7.464 7.593 9.714 1.00 53.00 O ATOM 548 OD2 ASP A 39 8.339 5.634 10.107 1.00 11.23 O ATOM 0 H ASP A 39 5.409 8.230 11.596 1.00 21.20 H new ATOM 0 HA ASP A 39 5.720 5.473 11.594 1.00 32.33 H new ATOM 0 HB2 ASP A 39 7.487 7.831 12.264 1.00 41.41 H new ATOM 0 HB3 ASP A 39 8.090 6.212 12.553 1.00 41.41 H new ATOM 553 N VAL A 40 5.575 6.736 14.610 1.00 24.04 N ATOM 554 CA VAL A 40 5.477 6.391 16.026 1.00 64.42 C ATOM 555 C VAL A 40 4.450 5.274 16.257 1.00 3.24 C ATOM 556 O VAL A 40 4.629 4.429 17.129 1.00 44.14 O ATOM 557 CB VAL A 40 5.123 7.627 16.892 1.00 21.41 C ATOM 558 CG1 VAL A 40 3.745 8.175 16.545 1.00 22.31 C ATOM 559 CG2 VAL A 40 5.213 7.292 18.374 1.00 70.33 C ATOM 0 H VAL A 40 5.402 7.720 14.404 1.00 24.04 H new ATOM 0 HA VAL A 40 6.458 6.030 16.334 1.00 64.42 H new ATOM 0 HB VAL A 40 5.853 8.405 16.670 1.00 21.41 H new ATOM 0 HG11 VAL A 40 3.530 9.041 17.171 1.00 22.31 H new ATOM 0 HG12 VAL A 40 3.725 8.472 15.496 1.00 22.31 H new ATOM 0 HG13 VAL A 40 2.993 7.405 16.719 1.00 22.31 H new ATOM 0 HG21 VAL A 40 4.960 8.174 18.962 1.00 70.33 H new ATOM 0 HG22 VAL A 40 4.516 6.488 18.608 1.00 70.33 H new ATOM 0 HG23 VAL A 40 6.228 6.974 18.614 1.00 70.33 H new ATOM 569 N LYS A 41 3.395 5.257 15.452 1.00 43.45 N ATOM 570 CA LYS A 41 2.351 4.248 15.582 1.00 53.22 C ATOM 571 C LYS A 41 2.528 3.154 14.540 1.00 63.44 C ATOM 572 O LYS A 41 2.092 2.017 14.736 1.00 62.54 O ATOM 573 CB LYS A 41 0.969 4.889 15.434 1.00 54.44 C ATOM 574 CG LYS A 41 0.625 5.860 16.553 1.00 34.23 C ATOM 575 CD LYS A 41 -0.697 6.563 16.298 1.00 65.20 C ATOM 576 CE LYS A 41 -0.613 7.483 15.091 1.00 30.55 C ATOM 577 NZ LYS A 41 -1.889 8.204 14.856 1.00 1.55 N ATOM 0 H LYS A 41 3.240 5.931 14.702 1.00 43.45 H new ATOM 0 HA LYS A 41 2.431 3.802 16.573 1.00 53.22 H new ATOM 0 HB2 LYS A 41 0.922 5.415 14.481 1.00 54.44 H new ATOM 0 HB3 LYS A 41 0.215 4.103 15.402 1.00 54.44 H new ATOM 0 HG2 LYS A 41 0.575 5.322 17.500 1.00 34.23 H new ATOM 0 HG3 LYS A 41 1.419 6.601 16.649 1.00 34.23 H new ATOM 0 HD2 LYS A 41 -1.480 5.822 16.138 1.00 65.20 H new ATOM 0 HD3 LYS A 41 -0.979 7.140 17.178 1.00 65.20 H new ATOM 0 HE2 LYS A 41 0.190 8.205 15.240 1.00 30.55 H new ATOM 0 HE3 LYS A 41 -0.357 6.899 14.207 1.00 30.55 H new ATOM 0 HZ1 LYS A 41 -1.791 8.821 14.025 1.00 1.55 H new ATOM 0 HZ2 LYS A 41 -2.651 7.516 14.689 1.00 1.55 H new ATOM 0 HZ3 LYS A 41 -2.120 8.781 15.690 1.00 1.55 H new ATOM 591 N ASP A 42 3.176 3.503 13.438 1.00 20.23 N ATOM 592 CA ASP A 42 3.402 2.566 12.344 1.00 3.43 C ATOM 593 C ASP A 42 4.330 1.443 12.786 1.00 32.44 C ATOM 594 O ASP A 42 4.039 0.265 12.579 1.00 12.20 O ATOM 595 CB ASP A 42 3.999 3.292 11.136 1.00 64.13 C ATOM 596 CG ASP A 42 3.960 2.451 9.876 1.00 52.34 C ATOM 597 OD1 ASP A 42 4.835 1.579 9.699 1.00 62.12 O ATOM 598 OD2 ASP A 42 3.055 2.671 9.044 1.00 32.44 O ATOM 0 H ASP A 42 3.558 4.435 13.276 1.00 20.23 H new ATOM 0 HA ASP A 42 2.442 2.135 12.058 1.00 3.43 H new ATOM 0 HB2 ASP A 42 3.452 4.220 10.967 1.00 64.13 H new ATOM 0 HB3 ASP A 42 5.031 3.566 11.354 1.00 64.13 H new ATOM 603 N VAL A 43 5.437 1.816 13.423 1.00 55.33 N ATOM 604 CA VAL A 43 6.401 0.841 13.919 1.00 12.22 C ATOM 605 C VAL A 43 5.760 -0.047 14.984 1.00 65.44 C ATOM 606 O VAL A 43 6.040 -1.244 15.063 1.00 44.54 O ATOM 607 CB VAL A 43 7.657 1.535 14.498 1.00 1.41 C ATOM 608 CG1 VAL A 43 8.651 0.510 15.027 1.00 55.13 C ATOM 609 CG2 VAL A 43 8.311 2.416 13.442 1.00 50.30 C ATOM 0 H VAL A 43 5.688 2.787 13.607 1.00 55.33 H new ATOM 0 HA VAL A 43 6.711 0.223 13.076 1.00 12.22 H new ATOM 0 HB VAL A 43 7.344 2.164 15.332 1.00 1.41 H new ATOM 0 HG11 VAL A 43 9.525 1.024 15.428 1.00 55.13 H new ATOM 0 HG12 VAL A 43 8.182 -0.078 15.816 1.00 55.13 H new ATOM 0 HG13 VAL A 43 8.959 -0.150 14.216 1.00 55.13 H new ATOM 0 HG21 VAL A 43 9.193 2.897 13.865 1.00 50.30 H new ATOM 0 HG22 VAL A 43 8.605 1.804 12.589 1.00 50.30 H new ATOM 0 HG23 VAL A 43 7.604 3.178 13.115 1.00 50.30 H new ATOM 619 N LEU A 44 4.868 0.538 15.778 1.00 3.43 N ATOM 620 CA LEU A 44 4.161 -0.210 16.811 1.00 3.55 C ATOM 621 C LEU A 44 3.244 -1.256 16.188 1.00 61.54 C ATOM 622 O LEU A 44 3.052 -2.329 16.745 1.00 33.34 O ATOM 623 CB LEU A 44 3.354 0.725 17.715 1.00 2.40 C ATOM 624 CG LEU A 44 4.184 1.675 18.581 1.00 42.20 C ATOM 625 CD1 LEU A 44 3.280 2.528 19.458 1.00 14.12 C ATOM 626 CD2 LEU A 44 5.174 0.893 19.435 1.00 3.13 C ATOM 0 H LEU A 44 4.618 1.526 15.726 1.00 3.43 H new ATOM 0 HA LEU A 44 4.908 -0.717 17.422 1.00 3.55 H new ATOM 0 HB2 LEU A 44 2.686 1.319 17.091 1.00 2.40 H new ATOM 0 HB3 LEU A 44 2.726 0.119 18.368 1.00 2.40 H new ATOM 0 HG LEU A 44 4.746 2.337 17.922 1.00 42.20 H new ATOM 0 HD11 LEU A 44 3.889 3.197 20.066 1.00 14.12 H new ATOM 0 HD12 LEU A 44 2.613 3.117 18.829 1.00 14.12 H new ATOM 0 HD13 LEU A 44 2.690 1.883 20.108 1.00 14.12 H new ATOM 0 HD21 LEU A 44 5.755 1.585 20.044 1.00 3.13 H new ATOM 0 HD22 LEU A 44 4.631 0.206 20.084 1.00 3.13 H new ATOM 0 HD23 LEU A 44 5.845 0.327 18.788 1.00 3.13 H new ATOM 638 N ASP A 45 2.690 -0.939 15.024 1.00 32.43 N ATOM 639 CA ASP A 45 1.843 -1.882 14.298 1.00 1.14 C ATOM 640 C ASP A 45 2.648 -3.099 13.851 1.00 54.22 C ATOM 641 O ASP A 45 2.120 -4.205 13.743 1.00 54.34 O ATOM 642 CB ASP A 45 1.194 -1.192 13.095 1.00 62.22 C ATOM 643 CG ASP A 45 0.517 -2.164 12.146 1.00 22.45 C ATOM 644 OD1 ASP A 45 -0.409 -2.883 12.574 1.00 45.34 O ATOM 645 OD2 ASP A 45 0.893 -2.192 10.956 1.00 40.21 O ATOM 0 H ASP A 45 2.811 -0.038 14.562 1.00 32.43 H new ATOM 0 HA ASP A 45 1.055 -2.226 14.968 1.00 1.14 H new ATOM 0 HB2 ASP A 45 0.460 -0.469 13.451 1.00 62.22 H new ATOM 0 HB3 ASP A 45 1.955 -0.632 12.551 1.00 62.22 H new ATOM 650 N SER A 46 3.940 -2.896 13.634 1.00 40.40 N ATOM 651 CA SER A 46 4.826 -3.973 13.217 1.00 12.14 C ATOM 652 C SER A 46 5.341 -4.761 14.427 1.00 60.14 C ATOM 653 O SER A 46 6.257 -5.579 14.314 1.00 54.14 O ATOM 654 CB SER A 46 5.992 -3.389 12.424 1.00 11.11 C ATOM 655 OG SER A 46 5.524 -2.601 11.338 1.00 42.04 O ATOM 0 H SER A 46 4.399 -1.991 13.740 1.00 40.40 H new ATOM 0 HA SER A 46 4.268 -4.664 12.585 1.00 12.14 H new ATOM 0 HB2 SER A 46 6.613 -2.779 13.080 1.00 11.11 H new ATOM 0 HB3 SER A 46 6.621 -4.196 12.048 1.00 11.11 H new ATOM 0 HG SER A 46 6.289 -2.236 10.845 1.00 42.04 H new ATOM 661 N VAL A 47 4.753 -4.504 15.589 1.00 73.01 N ATOM 662 CA VAL A 47 5.074 -5.250 16.797 1.00 43.34 C ATOM 663 C VAL A 47 3.794 -5.474 17.611 1.00 65.12 C ATOM 664 O VAL A 47 3.825 -5.859 18.784 1.00 53.24 O ATOM 665 CB VAL A 47 6.152 -4.515 17.643 1.00 10.43 C ATOM 666 CG1 VAL A 47 5.581 -3.282 18.332 1.00 23.20 C ATOM 667 CG2 VAL A 47 6.797 -5.455 18.653 1.00 44.31 C ATOM 0 H VAL A 47 4.047 -3.779 15.719 1.00 73.01 H new ATOM 0 HA VAL A 47 5.491 -6.217 16.515 1.00 43.34 H new ATOM 0 HB VAL A 47 6.928 -4.177 16.956 1.00 10.43 H new ATOM 0 HG11 VAL A 47 6.364 -2.795 18.914 1.00 23.20 H new ATOM 0 HG12 VAL A 47 5.202 -2.589 17.581 1.00 23.20 H new ATOM 0 HG13 VAL A 47 4.768 -3.579 18.995 1.00 23.20 H new ATOM 0 HG21 VAL A 47 7.546 -4.912 19.229 1.00 44.31 H new ATOM 0 HG22 VAL A 47 6.034 -5.845 19.327 1.00 44.31 H new ATOM 0 HG23 VAL A 47 7.273 -6.282 18.127 1.00 44.31 H new ATOM 677 N LEU A 48 2.661 -5.255 16.956 1.00 12.34 N ATOM 678 CA LEU A 48 1.362 -5.361 17.600 1.00 12.32 C ATOM 679 C LEU A 48 0.636 -6.607 17.110 1.00 31.21 C ATOM 680 O LEU A 48 0.521 -7.579 17.886 1.00 12.51 O ATOM 681 CB LEU A 48 0.526 -4.116 17.300 1.00 13.33 C ATOM 682 CG LEU A 48 -0.823 -4.044 18.014 1.00 54.20 C ATOM 683 CD1 LEU A 48 -0.634 -3.928 19.518 1.00 24.23 C ATOM 684 CD2 LEU A 48 -1.639 -2.877 17.485 1.00 64.22 C ATOM 685 OXT LEU A 48 0.205 -6.622 15.937 1.00 0.00 O ATOM 0 H LEU A 48 2.618 -5.000 15.969 1.00 12.34 H new ATOM 0 HA LEU A 48 1.508 -5.438 18.677 1.00 12.32 H new ATOM 0 HB2 LEU A 48 1.108 -3.235 17.570 1.00 13.33 H new ATOM 0 HB3 LEU A 48 0.352 -4.066 16.225 1.00 13.33 H new ATOM 0 HG LEU A 48 -1.367 -4.967 17.813 1.00 54.20 H new ATOM 0 HD11 LEU A 48 -1.608 -3.878 20.004 1.00 24.23 H new ATOM 0 HD12 LEU A 48 -0.089 -4.798 19.884 1.00 24.23 H new ATOM 0 HD13 LEU A 48 -0.069 -3.024 19.745 1.00 24.23 H new ATOM 0 HD21 LEU A 48 -2.597 -2.839 18.003 1.00 64.22 H new ATOM 0 HD22 LEU A 48 -1.097 -1.947 17.656 1.00 64.22 H new ATOM 0 HD23 LEU A 48 -1.809 -3.007 16.416 1.00 64.22 H new TER 697 LEU A 48