USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 33 GLN : amide:sc= 0.598 K(o=-0.031,f=0.65) USER MOD Set 1.2: A 39 THR OG1 : rot -47:sc= -0.63 USER MOD Set 2.1: A 26 THR OG1 : rot -122:sc= 0.444 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0.464 USER MOD Set 2.3: A 30 SER OG : rot 95:sc= 0.523 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0612 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 86:sc= 0.325 USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 1.3 (180deg=1.25) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 1.39 K(o=1.4,f=-5!) USER MOD Single : A 17 GLN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.0495 K(o=-0.05,f=-1.2!) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= -0.0127 (180deg=-0.0316) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 29 GLN : amide:sc= -0.0953 K(o=-0.095,f=-0.7) USER MOD Single : A 36 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.5!) USER MOD Single : A 38 LYS NZ :NH3+ 179:sc= 0 (180deg=-6.51e-05) USER MOD Single : A 40 LYS NZ :NH3+ -144:sc= -0.248 (180deg=-1.31) USER MOD Single : A 50 SER OG : rot 83:sc= 0.0069 USER MOD Single : A 55 SER OG : rot 144:sc= 1.3 USER MOD Single : A 61 ASN : amide:sc= -0.915 K(o=-0.91,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.958 9.136 1.427 1.00 1.23 N ATOM 13 CA ILE A 2 -2.502 7.835 0.948 1.00 1.10 C ATOM 14 C ILE A 2 -1.695 7.116 2.031 1.00 0.90 C ATOM 15 O ILE A 2 -1.901 5.926 2.267 1.00 0.76 O ATOM 16 CB ILE A 2 -1.750 7.955 -0.392 1.00 1.31 C ATOM 17 CG1 ILE A 2 -1.424 6.538 -0.887 1.00 1.73 C ATOM 18 CG2 ILE A 2 -0.476 8.813 -0.307 1.00 2.46 C ATOM 19 CD1 ILE A 2 -0.836 6.506 -2.299 1.00 2.08 C ATOM 0 HA ILE A 2 -3.374 7.215 0.741 1.00 1.10 H new ATOM 0 HB ILE A 2 -2.398 8.474 -1.098 1.00 1.31 H new ATOM 0 HG12 ILE A 2 -0.719 6.074 -0.198 1.00 1.73 H new ATOM 0 HG13 ILE A 2 -2.333 5.936 -0.866 1.00 1.73 H new ATOM 0 HG21 ILE A 2 0.001 8.853 -1.286 1.00 2.46 H new ATOM 0 HG22 ILE A 2 -0.738 9.822 0.011 1.00 2.46 H new ATOM 0 HG23 ILE A 2 0.212 8.372 0.414 1.00 2.46 H new ATOM 0 HD11 ILE A 2 -0.630 5.474 -2.584 1.00 2.08 H new ATOM 0 HD12 ILE A 2 -1.549 6.941 -3.000 1.00 2.08 H new ATOM 0 HD13 ILE A 2 0.090 7.080 -2.321 1.00 2.08 H new ATOM 31 N SER A 3 -0.824 7.858 2.723 1.00 0.99 N ATOM 32 CA SER A 3 -0.071 7.326 3.845 1.00 0.88 C ATOM 33 C SER A 3 -1.054 6.751 4.871 1.00 0.74 C ATOM 34 O SER A 3 -0.915 5.604 5.286 1.00 0.64 O ATOM 35 CB SER A 3 0.819 8.418 4.454 1.00 1.06 C ATOM 36 OG SER A 3 1.825 7.836 5.260 1.00 1.55 O ATOM 0 H SER A 3 -0.628 8.837 2.517 1.00 0.99 H new ATOM 0 HA SER A 3 0.589 6.526 3.511 1.00 0.88 H new ATOM 0 HB2 SER A 3 1.276 9.009 3.660 1.00 1.06 H new ATOM 0 HB3 SER A 3 0.213 9.100 5.051 1.00 1.06 H new ATOM 0 HG SER A 3 2.388 8.542 5.642 1.00 1.55 H new ATOM 42 N SER A 4 -2.092 7.525 5.222 1.00 0.80 N ATOM 43 CA SER A 4 -3.171 7.054 6.075 1.00 0.81 C ATOM 44 C SER A 4 -3.759 5.760 5.537 1.00 0.61 C ATOM 45 O SER A 4 -3.822 4.788 6.276 1.00 0.55 O ATOM 46 CB SER A 4 -4.283 8.108 6.213 1.00 1.09 C ATOM 47 OG SER A 4 -3.793 9.425 5.979 1.00 1.69 O ATOM 0 H SER A 4 -2.198 8.493 4.918 1.00 0.80 H new ATOM 0 HA SER A 4 -2.745 6.871 7.061 1.00 0.81 H new ATOM 0 HB2 SER A 4 -5.084 7.887 5.507 1.00 1.09 H new ATOM 0 HB3 SER A 4 -4.715 8.053 7.212 1.00 1.09 H new ATOM 0 HG SER A 4 -4.526 10.068 6.073 1.00 1.69 H new ATOM 53 N ARG A 5 -4.167 5.740 4.263 1.00 0.64 N ATOM 54 CA ARG A 5 -4.766 4.563 3.653 1.00 0.62 C ATOM 55 C ARG A 5 -3.887 3.337 3.876 1.00 0.49 C ATOM 56 O ARG A 5 -4.305 2.392 4.548 1.00 0.47 O ATOM 57 CB ARG A 5 -5.015 4.766 2.152 1.00 0.76 C ATOM 58 CG ARG A 5 -6.088 5.820 1.878 1.00 0.95 C ATOM 59 CD ARG A 5 -6.578 5.772 0.428 1.00 1.43 C ATOM 60 NE ARG A 5 -6.411 7.065 -0.258 1.00 1.13 N ATOM 61 CZ ARG A 5 -5.595 7.311 -1.288 1.00 1.69 C ATOM 62 NH1 ARG A 5 -4.648 6.427 -1.571 1.00 3.25 N ATOM 63 NH2 ARG A 5 -5.733 8.428 -2.007 1.00 1.97 N ATOM 0 H ARG A 5 -4.089 6.539 3.634 1.00 0.64 H new ATOM 0 HA ARG A 5 -5.731 4.403 4.135 1.00 0.62 H new ATOM 0 HB2 ARG A 5 -4.085 5.064 1.669 1.00 0.76 H new ATOM 0 HB3 ARG A 5 -5.317 3.819 1.705 1.00 0.76 H new ATOM 0 HG2 ARG A 5 -6.931 5.664 2.551 1.00 0.95 H new ATOM 0 HG3 ARG A 5 -5.687 6.811 2.093 1.00 0.95 H new ATOM 0 HD2 ARG A 5 -6.030 5.001 -0.114 1.00 1.43 H new ATOM 0 HD3 ARG A 5 -7.630 5.486 0.411 1.00 1.43 H new ATOM 0 HE ARG A 5 -6.970 7.846 0.085 1.00 1.13 H new ATOM 0 HH11 ARG A 5 -4.555 5.582 -1.008 1.00 3.25 H new ATOM 0 HH12 ARG A 5 -4.013 6.592 -2.352 1.00 3.25 H new ATOM 0 HH21 ARG A 5 -6.464 9.099 -1.771 1.00 1.97 H new ATOM 0 HH22 ARG A 5 -5.107 8.610 -2.792 1.00 1.97 H new ATOM 77 N VAL A 6 -2.679 3.348 3.318 1.00 0.48 N ATOM 78 CA VAL A 6 -1.827 2.179 3.393 1.00 0.48 C ATOM 79 C VAL A 6 -1.512 1.835 4.854 1.00 0.41 C ATOM 80 O VAL A 6 -1.679 0.685 5.264 1.00 0.43 O ATOM 81 CB VAL A 6 -0.569 2.368 2.534 1.00 0.57 C ATOM 82 CG1 VAL A 6 0.367 1.196 2.813 1.00 0.66 C ATOM 83 CG2 VAL A 6 -0.909 2.400 1.035 1.00 0.76 C ATOM 0 H VAL A 6 -2.279 4.142 2.818 1.00 0.48 H new ATOM 0 HA VAL A 6 -2.357 1.322 2.979 1.00 0.48 H new ATOM 0 HB VAL A 6 -0.102 3.320 2.788 1.00 0.57 H new ATOM 0 HG11 VAL A 6 1.272 1.303 2.215 1.00 0.66 H new ATOM 0 HG12 VAL A 6 0.630 1.184 3.871 1.00 0.66 H new ATOM 0 HG13 VAL A 6 -0.131 0.262 2.553 1.00 0.66 H new ATOM 0 HG21 VAL A 6 0.005 2.535 0.457 1.00 0.76 H new ATOM 0 HG22 VAL A 6 -1.383 1.461 0.749 1.00 0.76 H new ATOM 0 HG23 VAL A 6 -1.591 3.227 0.834 1.00 0.76 H new ATOM 93 N LYS A 7 -1.058 2.814 5.646 1.00 0.40 N ATOM 94 CA LYS A 7 -0.646 2.581 7.023 1.00 0.40 C ATOM 95 C LYS A 7 -1.824 1.997 7.822 1.00 0.37 C ATOM 96 O LYS A 7 -1.709 0.911 8.381 1.00 0.44 O ATOM 97 CB LYS A 7 -0.119 3.899 7.619 1.00 0.52 C ATOM 98 CG LYS A 7 0.680 3.724 8.918 1.00 0.75 C ATOM 99 CD LYS A 7 2.172 3.424 8.670 1.00 2.01 C ATOM 100 CE LYS A 7 3.095 4.439 9.369 1.00 2.47 C ATOM 101 NZ LYS A 7 3.106 5.761 8.700 1.00 3.51 N ATOM 0 H LYS A 7 -0.969 3.785 5.345 1.00 0.40 H new ATOM 0 HA LYS A 7 0.163 1.852 7.068 1.00 0.40 H new ATOM 0 HB2 LYS A 7 0.513 4.392 6.880 1.00 0.52 H new ATOM 0 HB3 LYS A 7 -0.963 4.562 7.811 1.00 0.52 H new ATOM 0 HG2 LYS A 7 0.592 4.630 9.518 1.00 0.75 H new ATOM 0 HG3 LYS A 7 0.244 2.913 9.500 1.00 0.75 H new ATOM 0 HD2 LYS A 7 2.403 2.420 9.027 1.00 2.01 H new ATOM 0 HD3 LYS A 7 2.369 3.435 7.598 1.00 2.01 H new ATOM 0 HE2 LYS A 7 2.774 4.563 10.403 1.00 2.47 H new ATOM 0 HE3 LYS A 7 4.110 4.042 9.396 1.00 2.47 H new ATOM 0 HZ1 LYS A 7 3.743 6.404 9.212 1.00 3.51 H new ATOM 0 HZ2 LYS A 7 3.438 5.652 7.721 1.00 3.51 H new ATOM 0 HZ3 LYS A 7 2.144 6.157 8.697 1.00 3.51 H new ATOM 115 N SER A 8 -2.966 2.692 7.858 1.00 0.41 N ATOM 116 CA SER A 8 -4.166 2.238 8.562 1.00 0.50 C ATOM 117 C SER A 8 -4.522 0.811 8.170 1.00 0.47 C ATOM 118 O SER A 8 -4.808 -0.021 9.032 1.00 0.52 O ATOM 119 CB SER A 8 -5.351 3.166 8.272 1.00 0.60 C ATOM 120 OG SER A 8 -5.101 4.434 8.840 1.00 1.46 O ATOM 0 H SER A 8 -3.082 3.593 7.395 1.00 0.41 H new ATOM 0 HA SER A 8 -3.951 2.263 9.630 1.00 0.50 H new ATOM 0 HB2 SER A 8 -5.499 3.260 7.196 1.00 0.60 H new ATOM 0 HB3 SER A 8 -6.267 2.744 8.685 1.00 0.60 H new ATOM 0 HG SER A 8 -4.585 4.979 8.210 1.00 1.46 H new ATOM 126 N LYS A 9 -4.512 0.522 6.867 1.00 0.44 N ATOM 127 CA LYS A 9 -4.846 -0.809 6.408 1.00 0.51 C ATOM 128 C LYS A 9 -3.813 -1.830 6.914 1.00 0.52 C ATOM 129 O LYS A 9 -4.199 -2.912 7.351 1.00 0.62 O ATOM 130 CB LYS A 9 -5.081 -0.777 4.891 1.00 0.55 C ATOM 131 CG LYS A 9 -6.088 -1.833 4.417 1.00 0.72 C ATOM 132 CD LYS A 9 -7.517 -1.550 4.915 1.00 1.13 C ATOM 133 CE LYS A 9 -8.202 -2.819 5.443 1.00 0.99 C ATOM 134 NZ LYS A 9 -8.604 -3.759 4.364 1.00 1.74 N ATOM 0 H LYS A 9 -4.279 1.186 6.129 1.00 0.44 H new ATOM 0 HA LYS A 9 -5.786 -1.156 6.837 1.00 0.51 H new ATOM 0 HB2 LYS A 9 -5.439 0.212 4.605 1.00 0.55 H new ATOM 0 HB3 LYS A 9 -4.132 -0.933 4.379 1.00 0.55 H new ATOM 0 HG2 LYS A 9 -6.087 -1.869 3.328 1.00 0.72 H new ATOM 0 HG3 LYS A 9 -5.772 -2.815 4.768 1.00 0.72 H new ATOM 0 HD2 LYS A 9 -7.484 -0.800 5.705 1.00 1.13 H new ATOM 0 HD3 LYS A 9 -8.108 -1.130 4.101 1.00 1.13 H new ATOM 0 HE2 LYS A 9 -7.526 -3.330 6.129 1.00 0.99 H new ATOM 0 HE3 LYS A 9 -9.084 -2.536 6.017 1.00 0.99 H new ATOM 0 HZ1 LYS A 9 -8.983 -4.631 4.786 1.00 1.74 H new ATOM 0 HZ2 LYS A 9 -9.335 -3.315 3.772 1.00 1.74 H new ATOM 0 HZ3 LYS A 9 -7.776 -3.989 3.778 1.00 1.74 H new ATOM 148 N ARG A 10 -2.525 -1.466 6.941 1.00 0.43 N ATOM 149 CA ARG A 10 -1.473 -2.250 7.590 1.00 0.41 C ATOM 150 C ARG A 10 -1.869 -2.613 9.033 1.00 0.43 C ATOM 151 O ARG A 10 -1.833 -3.786 9.411 1.00 0.55 O ATOM 152 CB ARG A 10 -0.143 -1.462 7.582 1.00 0.41 C ATOM 153 CG ARG A 10 1.087 -2.338 7.308 1.00 0.76 C ATOM 154 CD ARG A 10 1.598 -2.133 5.881 1.00 1.35 C ATOM 155 NE ARG A 10 2.355 -0.879 5.735 1.00 1.39 N ATOM 156 CZ ARG A 10 2.672 -0.328 4.554 1.00 2.72 C ATOM 157 NH1 ARG A 10 2.406 -0.984 3.426 1.00 4.09 N ATOM 158 NH2 ARG A 10 3.258 0.866 4.493 1.00 2.78 N ATOM 0 H ARG A 10 -2.183 -0.609 6.507 1.00 0.43 H new ATOM 0 HA ARG A 10 -1.341 -3.176 7.031 1.00 0.41 H new ATOM 0 HB2 ARG A 10 -0.198 -0.680 6.825 1.00 0.41 H new ATOM 0 HB3 ARG A 10 -0.018 -0.966 8.544 1.00 0.41 H new ATOM 0 HG2 ARG A 10 1.877 -2.096 8.019 1.00 0.76 H new ATOM 0 HG3 ARG A 10 0.832 -3.387 7.460 1.00 0.76 H new ATOM 0 HD2 ARG A 10 2.233 -2.973 5.600 1.00 1.35 H new ATOM 0 HD3 ARG A 10 0.753 -2.128 5.192 1.00 1.35 H new ATOM 0 HE ARG A 10 2.657 -0.400 6.583 1.00 1.39 H new ATOM 0 HH11 ARG A 10 1.963 -1.902 3.462 1.00 4.09 H new ATOM 0 HH12 ARG A 10 2.645 -0.568 2.526 1.00 4.09 H new ATOM 0 HH21 ARG A 10 3.472 1.374 5.351 1.00 2.78 H new ATOM 0 HH22 ARG A 10 3.493 1.273 3.588 1.00 2.78 H new ATOM 172 N ILE A 11 -2.256 -1.609 9.837 1.00 0.46 N ATOM 173 CA ILE A 11 -2.686 -1.847 11.218 1.00 0.62 C ATOM 174 C ILE A 11 -3.870 -2.811 11.230 1.00 0.68 C ATOM 175 O ILE A 11 -3.828 -3.821 11.923 1.00 0.80 O ATOM 176 CB ILE A 11 -3.022 -0.552 11.986 1.00 0.75 C ATOM 177 CG1 ILE A 11 -1.762 0.237 12.368 1.00 0.78 C ATOM 178 CG2 ILE A 11 -3.724 -0.889 13.317 1.00 1.13 C ATOM 179 CD1 ILE A 11 -1.172 1.097 11.255 1.00 0.95 C ATOM 0 H ILE A 11 -2.279 -0.630 9.553 1.00 0.46 H new ATOM 0 HA ILE A 11 -1.842 -2.294 11.744 1.00 0.62 H new ATOM 0 HB ILE A 11 -3.654 0.037 11.321 1.00 0.75 H new ATOM 0 HG12 ILE A 11 -1.999 0.880 13.216 1.00 0.78 H new ATOM 0 HG13 ILE A 11 -1.000 -0.466 12.704 1.00 0.78 H new ATOM 0 HG21 ILE A 11 -3.956 0.033 13.850 1.00 1.13 H new ATOM 0 HG22 ILE A 11 -4.647 -1.433 13.114 1.00 1.13 H new ATOM 0 HG23 ILE A 11 -3.066 -1.506 13.929 1.00 1.13 H new ATOM 0 HD11 ILE A 11 -0.286 1.613 11.625 1.00 0.95 H new ATOM 0 HD12 ILE A 11 -0.897 0.463 10.412 1.00 0.95 H new ATOM 0 HD13 ILE A 11 -1.911 1.830 10.931 1.00 0.95 H new ATOM 191 N GLN A 12 -4.925 -2.500 10.475 1.00 0.65 N ATOM 192 CA GLN A 12 -6.115 -3.348 10.395 1.00 0.83 C ATOM 193 C GLN A 12 -5.765 -4.802 10.038 1.00 0.86 C ATOM 194 O GLN A 12 -6.372 -5.726 10.570 1.00 1.03 O ATOM 195 CB GLN A 12 -7.125 -2.746 9.407 1.00 0.95 C ATOM 196 CG GLN A 12 -7.868 -1.542 10.010 1.00 1.68 C ATOM 197 CD GLN A 12 -9.321 -1.890 10.326 1.00 1.81 C ATOM 198 OE1 GLN A 12 -9.645 -2.299 11.434 1.00 3.06 O ATOM 199 NE2 GLN A 12 -10.211 -1.748 9.347 1.00 2.26 N ATOM 0 H GLN A 12 -4.979 -1.657 9.904 1.00 0.65 H new ATOM 0 HA GLN A 12 -6.576 -3.379 11.382 1.00 0.83 H new ATOM 0 HB2 GLN A 12 -6.605 -2.435 8.501 1.00 0.95 H new ATOM 0 HB3 GLN A 12 -7.847 -3.509 9.115 1.00 0.95 H new ATOM 0 HG2 GLN A 12 -7.363 -1.218 10.920 1.00 1.68 H new ATOM 0 HG3 GLN A 12 -7.835 -0.705 9.313 1.00 1.68 H new ATOM 0 HE21 GLN A 12 -9.914 -1.405 8.433 1.00 2.26 H new ATOM 0 HE22 GLN A 12 -11.190 -1.982 9.510 1.00 2.26 H new ATOM 208 N LEU A 13 -4.793 -5.014 9.146 1.00 0.75 N ATOM 209 CA LEU A 13 -4.266 -6.345 8.848 1.00 0.76 C ATOM 210 C LEU A 13 -3.455 -6.931 10.003 1.00 0.76 C ATOM 211 O LEU A 13 -3.398 -8.149 10.153 1.00 0.88 O ATOM 212 CB LEU A 13 -3.401 -6.282 7.585 1.00 0.73 C ATOM 213 CG LEU A 13 -4.307 -6.420 6.360 1.00 0.79 C ATOM 214 CD1 LEU A 13 -3.872 -5.506 5.224 1.00 2.27 C ATOM 215 CD2 LEU A 13 -4.298 -7.868 5.866 1.00 2.29 C ATOM 0 H LEU A 13 -4.351 -4.267 8.611 1.00 0.75 H new ATOM 0 HA LEU A 13 -5.119 -7.005 8.691 1.00 0.76 H new ATOM 0 HB2 LEU A 13 -2.856 -5.339 7.547 1.00 0.73 H new ATOM 0 HB3 LEU A 13 -2.658 -7.079 7.596 1.00 0.73 H new ATOM 0 HG LEU A 13 -5.312 -6.129 6.666 1.00 0.79 H new ATOM 0 HD11 LEU A 13 -4.543 -5.637 4.375 1.00 2.27 H new ATOM 0 HD12 LEU A 13 -3.907 -4.469 5.558 1.00 2.27 H new ATOM 0 HD13 LEU A 13 -2.854 -5.757 4.925 1.00 2.27 H new ATOM 0 HD21 LEU A 13 -4.945 -7.959 4.994 1.00 2.29 H new ATOM 0 HD22 LEU A 13 -3.282 -8.154 5.595 1.00 2.29 H new ATOM 0 HD23 LEU A 13 -4.661 -8.525 6.657 1.00 2.29 H new ATOM 227 N GLY A 14 -2.798 -6.080 10.786 1.00 0.69 N ATOM 228 CA GLY A 14 -1.955 -6.491 11.894 1.00 0.78 C ATOM 229 C GLY A 14 -0.590 -6.936 11.379 1.00 0.70 C ATOM 230 O GLY A 14 -0.050 -7.936 11.843 1.00 0.84 O ATOM 0 H GLY A 14 -2.840 -5.068 10.662 1.00 0.69 H new ATOM 0 HA2 GLY A 14 -1.836 -5.666 12.596 1.00 0.78 H new ATOM 0 HA3 GLY A 14 -2.430 -7.307 12.439 1.00 0.78 H new ATOM 234 N LEU A 15 -0.043 -6.195 10.410 1.00 0.54 N ATOM 235 CA LEU A 15 1.247 -6.471 9.788 1.00 0.47 C ATOM 236 C LEU A 15 1.985 -5.147 9.606 1.00 0.46 C ATOM 237 O LEU A 15 1.369 -4.088 9.724 1.00 0.65 O ATOM 238 CB LEU A 15 1.023 -7.143 8.424 1.00 0.55 C ATOM 239 CG LEU A 15 0.417 -8.552 8.531 1.00 0.79 C ATOM 240 CD1 LEU A 15 -0.111 -8.992 7.167 1.00 0.83 C ATOM 241 CD2 LEU A 15 1.452 -9.584 8.994 1.00 1.06 C ATOM 0 H LEU A 15 -0.500 -5.366 10.030 1.00 0.54 H new ATOM 0 HA LEU A 15 1.837 -7.140 10.414 1.00 0.47 H new ATOM 0 HB2 LEU A 15 0.364 -6.517 7.822 1.00 0.55 H new ATOM 0 HB3 LEU A 15 1.975 -7.204 7.896 1.00 0.55 H new ATOM 0 HG LEU A 15 -0.387 -8.502 9.265 1.00 0.79 H new ATOM 0 HD11 LEU A 15 -0.539 -9.991 7.248 1.00 0.83 H new ATOM 0 HD12 LEU A 15 -0.878 -8.294 6.831 1.00 0.83 H new ATOM 0 HD13 LEU A 15 0.707 -9.005 6.447 1.00 0.83 H new ATOM 0 HD21 LEU A 15 0.984 -10.566 9.057 1.00 1.06 H new ATOM 0 HD22 LEU A 15 2.275 -9.619 8.280 1.00 1.06 H new ATOM 0 HD23 LEU A 15 1.834 -9.301 9.975 1.00 1.06 H new ATOM 253 N ASN A 16 3.289 -5.197 9.316 1.00 0.41 N ATOM 254 CA ASN A 16 4.110 -4.005 9.121 1.00 0.47 C ATOM 255 C ASN A 16 4.413 -3.756 7.639 1.00 0.42 C ATOM 256 O ASN A 16 4.015 -4.516 6.756 1.00 0.42 O ATOM 257 CB ASN A 16 5.382 -4.073 9.977 1.00 0.58 C ATOM 258 CG ASN A 16 6.543 -4.759 9.266 1.00 0.88 C ATOM 259 OD1 ASN A 16 7.361 -4.092 8.638 1.00 2.07 O ATOM 260 ND2 ASN A 16 6.619 -6.076 9.318 1.00 1.16 N ATOM 0 H ASN A 16 3.804 -6.071 9.210 1.00 0.41 H new ATOM 0 HA ASN A 16 3.536 -3.143 9.461 1.00 0.47 H new ATOM 0 HB2 ASN A 16 5.680 -3.062 10.256 1.00 0.58 H new ATOM 0 HB3 ASN A 16 5.163 -4.607 10.902 1.00 0.58 H new ATOM 0 HD21 ASN A 16 7.370 -6.563 8.829 1.00 1.16 H new ATOM 0 HD22 ASN A 16 5.927 -6.606 9.847 1.00 1.16 H new ATOM 267 N GLN A 17 5.117 -2.654 7.368 1.00 0.39 N ATOM 268 CA GLN A 17 5.438 -2.202 6.024 1.00 0.42 C ATOM 269 C GLN A 17 6.232 -3.263 5.247 1.00 0.43 C ATOM 270 O GLN A 17 5.876 -3.587 4.114 1.00 0.46 O ATOM 271 CB GLN A 17 6.167 -0.851 6.091 1.00 0.52 C ATOM 272 CG GLN A 17 5.485 0.259 6.908 1.00 1.10 C ATOM 273 CD GLN A 17 6.134 1.631 6.726 1.00 1.23 C ATOM 274 OE1 GLN A 17 6.522 2.267 7.698 1.00 2.60 O ATOM 275 NE2 GLN A 17 6.212 2.126 5.494 1.00 0.60 N ATOM 0 H GLN A 17 5.485 -2.042 8.097 1.00 0.39 H new ATOM 0 HA GLN A 17 4.512 -2.055 5.468 1.00 0.42 H new ATOM 0 HB2 GLN A 17 7.160 -1.020 6.508 1.00 0.52 H new ATOM 0 HB3 GLN A 17 6.306 -0.488 5.073 1.00 0.52 H new ATOM 0 HG2 GLN A 17 4.436 0.320 6.619 1.00 1.10 H new ATOM 0 HG3 GLN A 17 5.510 -0.010 7.964 1.00 1.10 H new ATOM 0 HE21 GLN A 17 5.882 1.576 4.701 1.00 0.60 H new ATOM 0 HE22 GLN A 17 6.602 3.056 5.342 1.00 0.60 H new ATOM 284 N ALA A 18 7.289 -3.815 5.848 1.00 0.54 N ATOM 285 CA ALA A 18 8.126 -4.823 5.208 1.00 0.66 C ATOM 286 C ALA A 18 7.348 -6.120 4.968 1.00 0.56 C ATOM 287 O ALA A 18 7.428 -6.688 3.882 1.00 0.51 O ATOM 288 CB ALA A 18 9.381 -5.065 6.048 1.00 0.93 C ATOM 0 H ALA A 18 7.586 -3.573 6.793 1.00 0.54 H new ATOM 0 HA ALA A 18 8.434 -4.454 4.230 1.00 0.66 H new ATOM 0 HB1 ALA A 18 10.002 -5.819 5.565 1.00 0.93 H new ATOM 0 HB2 ALA A 18 9.943 -4.135 6.139 1.00 0.93 H new ATOM 0 HB3 ALA A 18 9.093 -5.413 7.040 1.00 0.93 H new ATOM 294 N GLU A 19 6.567 -6.576 5.955 1.00 0.59 N ATOM 295 CA GLU A 19 5.650 -7.702 5.787 1.00 0.59 C ATOM 296 C GLU A 19 4.742 -7.477 4.580 1.00 0.46 C ATOM 297 O GLU A 19 4.580 -8.362 3.737 1.00 0.52 O ATOM 298 CB GLU A 19 4.793 -7.877 7.044 1.00 0.68 C ATOM 299 CG GLU A 19 5.485 -8.766 8.082 1.00 0.83 C ATOM 300 CD GLU A 19 4.771 -8.706 9.425 1.00 2.14 C ATOM 301 OE1 GLU A 19 4.471 -7.561 9.840 1.00 3.83 O ATOM 302 OE2 GLU A 19 4.551 -9.784 10.010 1.00 2.54 O ATOM 0 H GLU A 19 6.556 -6.172 6.892 1.00 0.59 H new ATOM 0 HA GLU A 19 6.241 -8.603 5.624 1.00 0.59 H new ATOM 0 HB2 GLU A 19 4.585 -6.901 7.482 1.00 0.68 H new ATOM 0 HB3 GLU A 19 3.833 -8.315 6.772 1.00 0.68 H new ATOM 0 HG2 GLU A 19 5.507 -9.796 7.725 1.00 0.83 H new ATOM 0 HG3 GLU A 19 6.521 -8.448 8.204 1.00 0.83 H new ATOM 309 N LEU A 20 4.139 -6.290 4.491 1.00 0.34 N ATOM 310 CA LEU A 20 3.324 -5.996 3.331 1.00 0.35 C ATOM 311 C LEU A 20 4.157 -6.088 2.047 1.00 0.36 C ATOM 312 O LEU A 20 3.757 -6.779 1.111 1.00 0.51 O ATOM 313 CB LEU A 20 2.560 -4.687 3.487 1.00 0.44 C ATOM 314 CG LEU A 20 1.606 -4.537 2.292 1.00 0.85 C ATOM 315 CD1 LEU A 20 0.173 -4.314 2.760 1.00 1.67 C ATOM 316 CD2 LEU A 20 2.035 -3.427 1.336 1.00 1.28 C ATOM 0 H LEU A 20 4.200 -5.546 5.186 1.00 0.34 H new ATOM 0 HA LEU A 20 2.550 -6.759 3.246 1.00 0.35 H new ATOM 0 HB2 LEU A 20 2.000 -4.684 4.422 1.00 0.44 H new ATOM 0 HB3 LEU A 20 3.252 -3.846 3.527 1.00 0.44 H new ATOM 0 HG LEU A 20 1.652 -5.474 1.738 1.00 0.85 H new ATOM 0 HD11 LEU A 20 -0.481 -4.211 1.894 1.00 1.67 H new ATOM 0 HD12 LEU A 20 -0.150 -5.165 3.360 1.00 1.67 H new ATOM 0 HD13 LEU A 20 0.124 -3.406 3.362 1.00 1.67 H new ATOM 0 HD21 LEU A 20 1.326 -3.364 0.510 1.00 1.28 H new ATOM 0 HD22 LEU A 20 2.057 -2.476 1.869 1.00 1.28 H new ATOM 0 HD23 LEU A 20 3.029 -3.647 0.946 1.00 1.28 H new ATOM 328 N ALA A 21 5.325 -5.438 2.013 1.00 0.32 N ATOM 329 CA ALA A 21 6.235 -5.509 0.873 1.00 0.35 C ATOM 330 C ALA A 21 6.500 -6.960 0.453 1.00 0.40 C ATOM 331 O ALA A 21 6.473 -7.279 -0.736 1.00 0.48 O ATOM 332 CB ALA A 21 7.553 -4.786 1.177 1.00 0.46 C ATOM 0 H ALA A 21 5.663 -4.850 2.775 1.00 0.32 H new ATOM 0 HA ALA A 21 5.750 -5.004 0.037 1.00 0.35 H new ATOM 0 HB1 ALA A 21 8.213 -4.854 0.312 1.00 0.46 H new ATOM 0 HB2 ALA A 21 7.351 -3.738 1.398 1.00 0.46 H new ATOM 0 HB3 ALA A 21 8.034 -5.252 2.037 1.00 0.46 H new ATOM 338 N GLN A 22 6.732 -7.842 1.434 1.00 0.45 N ATOM 339 CA GLN A 22 6.904 -9.265 1.187 1.00 0.59 C ATOM 340 C GLN A 22 5.672 -9.854 0.500 1.00 0.60 C ATOM 341 O GLN A 22 5.815 -10.428 -0.573 1.00 0.74 O ATOM 342 CB GLN A 22 7.238 -10.044 2.468 1.00 0.72 C ATOM 343 CG GLN A 22 8.722 -9.949 2.849 1.00 1.76 C ATOM 344 CD GLN A 22 9.141 -11.068 3.806 1.00 2.05 C ATOM 345 OE1 GLN A 22 8.632 -12.181 3.741 1.00 2.25 O ATOM 346 NE2 GLN A 22 10.092 -10.804 4.697 1.00 3.16 N ATOM 0 H GLN A 22 6.804 -7.582 2.418 1.00 0.45 H new ATOM 0 HA GLN A 22 7.758 -9.369 0.517 1.00 0.59 H new ATOM 0 HB2 GLN A 22 6.631 -9.662 3.289 1.00 0.72 H new ATOM 0 HB3 GLN A 22 6.968 -11.091 2.332 1.00 0.72 H new ATOM 0 HG2 GLN A 22 9.332 -9.996 1.947 1.00 1.76 H new ATOM 0 HG3 GLN A 22 8.916 -8.983 3.314 1.00 1.76 H new ATOM 0 HE21 GLN A 22 10.507 -9.873 4.740 1.00 3.16 H new ATOM 0 HE22 GLN A 22 10.407 -11.532 5.338 1.00 3.16 H new ATOM 355 N LYS A 23 4.470 -9.733 1.082 1.00 0.57 N ATOM 356 CA LYS A 23 3.301 -10.358 0.453 1.00 0.80 C ATOM 357 C LYS A 23 2.966 -9.740 -0.916 1.00 0.79 C ATOM 358 O LYS A 23 2.420 -10.422 -1.777 1.00 0.93 O ATOM 359 CB LYS A 23 2.079 -10.430 1.380 1.00 1.06 C ATOM 360 CG LYS A 23 1.452 -9.063 1.656 1.00 1.45 C ATOM 361 CD LYS A 23 0.031 -9.166 2.227 1.00 2.02 C ATOM 362 CE LYS A 23 0.002 -9.718 3.651 1.00 1.82 C ATOM 363 NZ LYS A 23 -1.379 -9.753 4.181 1.00 2.74 N ATOM 0 H LYS A 23 4.286 -9.230 1.950 1.00 0.57 H new ATOM 0 HA LYS A 23 3.588 -11.392 0.264 1.00 0.80 H new ATOM 0 HB2 LYS A 23 1.329 -11.083 0.933 1.00 1.06 H new ATOM 0 HB3 LYS A 23 2.374 -10.885 2.326 1.00 1.06 H new ATOM 0 HG2 LYS A 23 2.081 -8.514 2.356 1.00 1.45 H new ATOM 0 HG3 LYS A 23 1.426 -8.486 0.731 1.00 1.45 H new ATOM 0 HD2 LYS A 23 -0.432 -8.179 2.216 1.00 2.02 H new ATOM 0 HD3 LYS A 23 -0.569 -9.807 1.582 1.00 2.02 H new ATOM 0 HE2 LYS A 23 0.425 -10.722 3.664 1.00 1.82 H new ATOM 0 HE3 LYS A 23 0.627 -9.101 4.296 1.00 1.82 H new ATOM 0 HZ1 LYS A 23 -1.378 -10.194 5.123 1.00 2.74 H new ATOM 0 HZ2 LYS A 23 -1.748 -8.783 4.253 1.00 2.74 H new ATOM 0 HZ3 LYS A 23 -1.983 -10.306 3.540 1.00 2.74 H new ATOM 377 N VAL A 24 3.331 -8.471 -1.133 1.00 0.66 N ATOM 378 CA VAL A 24 3.265 -7.835 -2.446 1.00 0.69 C ATOM 379 C VAL A 24 4.339 -8.420 -3.373 1.00 0.71 C ATOM 380 O VAL A 24 4.110 -8.549 -4.571 1.00 0.85 O ATOM 381 CB VAL A 24 3.449 -6.318 -2.300 1.00 0.61 C ATOM 382 CG1 VAL A 24 3.412 -5.582 -3.645 1.00 0.63 C ATOM 383 CG2 VAL A 24 2.380 -5.689 -1.405 1.00 0.70 C ATOM 0 H VAL A 24 3.681 -7.857 -0.397 1.00 0.66 H new ATOM 0 HA VAL A 24 2.287 -8.029 -2.887 1.00 0.69 H new ATOM 0 HB VAL A 24 4.434 -6.205 -1.848 1.00 0.61 H new ATOM 0 HG11 VAL A 24 3.547 -4.513 -3.479 1.00 0.63 H new ATOM 0 HG12 VAL A 24 4.212 -5.954 -4.285 1.00 0.63 H new ATOM 0 HG13 VAL A 24 2.450 -5.755 -4.128 1.00 0.63 H new ATOM 0 HG21 VAL A 24 2.552 -4.615 -1.332 1.00 0.70 H new ATOM 0 HG22 VAL A 24 1.394 -5.870 -1.833 1.00 0.70 H new ATOM 0 HG23 VAL A 24 2.431 -6.133 -0.411 1.00 0.70 H new ATOM 393 N GLY A 25 5.496 -8.798 -2.833 1.00 0.66 N ATOM 394 CA GLY A 25 6.618 -9.287 -3.615 1.00 0.74 C ATOM 395 C GLY A 25 7.357 -8.104 -4.229 1.00 0.56 C ATOM 396 O GLY A 25 7.743 -8.138 -5.394 1.00 0.59 O ATOM 0 H GLY A 25 5.678 -8.771 -1.830 1.00 0.66 H new ATOM 0 HA2 GLY A 25 7.293 -9.864 -2.983 1.00 0.74 H new ATOM 0 HA3 GLY A 25 6.265 -9.957 -4.399 1.00 0.74 H new ATOM 400 N THR A 26 7.559 -7.053 -3.428 1.00 0.45 N ATOM 401 CA THR A 26 8.337 -5.879 -3.796 1.00 0.43 C ATOM 402 C THR A 26 9.345 -5.583 -2.686 1.00 0.61 C ATOM 403 O THR A 26 9.678 -6.461 -1.890 1.00 0.76 O ATOM 404 CB THR A 26 7.400 -4.698 -4.114 1.00 0.40 C ATOM 405 OG1 THR A 26 8.123 -3.625 -4.684 1.00 0.63 O ATOM 406 CG2 THR A 26 6.650 -4.169 -2.887 1.00 0.34 C ATOM 0 H THR A 26 7.175 -7.000 -2.485 1.00 0.45 H new ATOM 0 HA THR A 26 8.907 -6.060 -4.707 1.00 0.43 H new ATOM 0 HB THR A 26 6.666 -5.091 -4.818 1.00 0.40 H new ATOM 0 HG1 THR A 26 8.003 -2.822 -4.135 1.00 0.63 H new ATOM 0 HG21 THR A 26 6.009 -3.339 -3.183 1.00 0.34 H new ATOM 0 HG22 THR A 26 6.039 -4.966 -2.462 1.00 0.34 H new ATOM 0 HG23 THR A 26 7.368 -3.826 -2.142 1.00 0.34 H new ATOM 414 N THR A 27 9.833 -4.344 -2.638 1.00 0.71 N ATOM 415 CA THR A 27 10.850 -3.898 -1.699 1.00 0.90 C ATOM 416 C THR A 27 10.287 -2.802 -0.801 1.00 0.80 C ATOM 417 O THR A 27 9.610 -1.899 -1.292 1.00 0.79 O ATOM 418 CB THR A 27 12.073 -3.400 -2.477 1.00 1.10 C ATOM 419 OG1 THR A 27 11.731 -2.391 -3.413 1.00 1.14 O ATOM 420 CG2 THR A 27 12.720 -4.559 -3.240 1.00 1.44 C ATOM 0 H THR A 27 9.521 -3.607 -3.270 1.00 0.71 H new ATOM 0 HA THR A 27 11.155 -4.729 -1.063 1.00 0.90 H new ATOM 0 HB THR A 27 12.766 -2.984 -1.746 1.00 1.10 H new ATOM 0 HG1 THR A 27 12.537 -2.098 -3.888 1.00 1.14 H new ATOM 0 HG21 THR A 27 13.588 -4.194 -3.789 1.00 1.44 H new ATOM 0 HG22 THR A 27 13.034 -5.328 -2.535 1.00 1.44 H new ATOM 0 HG23 THR A 27 11.999 -4.981 -3.940 1.00 1.44 H new ATOM 428 N GLN A 28 10.599 -2.850 0.502 1.00 0.81 N ATOM 429 CA GLN A 28 10.158 -1.847 1.466 1.00 0.76 C ATOM 430 C GLN A 28 10.446 -0.427 0.975 1.00 0.76 C ATOM 431 O GLN A 28 9.668 0.478 1.251 1.00 0.77 O ATOM 432 CB GLN A 28 10.780 -2.095 2.847 1.00 0.77 C ATOM 433 CG GLN A 28 10.239 -1.082 3.873 1.00 0.80 C ATOM 434 CD GLN A 28 10.666 -1.397 5.303 1.00 0.97 C ATOM 435 OE1 GLN A 28 11.549 -2.214 5.536 1.00 2.31 O ATOM 436 NE2 GLN A 28 10.033 -0.752 6.279 1.00 1.49 N ATOM 0 H GLN A 28 11.167 -3.591 0.913 1.00 0.81 H new ATOM 0 HA GLN A 28 9.077 -1.943 1.565 1.00 0.76 H new ATOM 0 HB2 GLN A 28 10.556 -3.110 3.176 1.00 0.77 H new ATOM 0 HB3 GLN A 28 11.865 -2.013 2.784 1.00 0.77 H new ATOM 0 HG2 GLN A 28 10.586 -0.084 3.607 1.00 0.80 H new ATOM 0 HG3 GLN A 28 9.150 -1.065 3.820 1.00 0.80 H new ATOM 0 HE21 GLN A 28 9.302 -0.077 6.054 1.00 1.49 H new ATOM 0 HE22 GLN A 28 10.279 -0.932 7.252 1.00 1.49 H new ATOM 445 N GLN A 29 11.534 -0.220 0.231 1.00 0.81 N ATOM 446 CA GLN A 29 11.853 1.087 -0.322 1.00 0.82 C ATOM 447 C GLN A 29 10.667 1.661 -1.108 1.00 0.79 C ATOM 448 O GLN A 29 10.304 2.825 -0.937 1.00 0.76 O ATOM 449 CB GLN A 29 13.118 0.974 -1.190 1.00 0.94 C ATOM 450 CG GLN A 29 13.848 2.315 -1.341 1.00 2.11 C ATOM 451 CD GLN A 29 14.304 2.844 0.017 1.00 3.04 C ATOM 452 OE1 GLN A 29 15.275 2.357 0.588 1.00 3.98 O ATOM 453 NE2 GLN A 29 13.553 3.804 0.544 1.00 3.69 N ATOM 0 H GLN A 29 12.209 -0.949 -0.000 1.00 0.81 H new ATOM 0 HA GLN A 29 12.052 1.785 0.491 1.00 0.82 H new ATOM 0 HB2 GLN A 29 13.795 0.243 -0.747 1.00 0.94 H new ATOM 0 HB3 GLN A 29 12.846 0.599 -2.177 1.00 0.94 H new ATOM 0 HG2 GLN A 29 14.711 2.192 -1.996 1.00 2.11 H new ATOM 0 HG3 GLN A 29 13.188 3.041 -1.816 1.00 2.11 H new ATOM 0 HE21 GLN A 29 12.757 4.172 0.024 1.00 3.69 H new ATOM 0 HE22 GLN A 29 13.773 4.173 1.469 1.00 3.69 H new ATOM 462 N SER A 30 10.048 0.825 -1.946 1.00 0.84 N ATOM 463 CA SER A 30 8.882 1.168 -2.744 1.00 0.82 C ATOM 464 C SER A 30 7.690 1.496 -1.842 1.00 0.66 C ATOM 465 O SER A 30 6.888 2.377 -2.150 1.00 0.62 O ATOM 466 CB SER A 30 8.554 -0.021 -3.654 1.00 0.91 C ATOM 467 OG SER A 30 9.757 -0.568 -4.165 1.00 1.02 O ATOM 0 H SER A 30 10.359 -0.136 -2.088 1.00 0.84 H new ATOM 0 HA SER A 30 9.093 2.051 -3.347 1.00 0.82 H new ATOM 0 HB2 SER A 30 8.005 -0.779 -3.096 1.00 0.91 H new ATOM 0 HB3 SER A 30 7.911 0.300 -4.473 1.00 0.91 H new ATOM 0 HG SER A 30 10.044 -1.314 -3.598 1.00 1.02 H new ATOM 473 N ILE A 31 7.577 0.789 -0.723 1.00 0.69 N ATOM 474 CA ILE A 31 6.532 1.023 0.254 1.00 0.64 C ATOM 475 C ILE A 31 6.754 2.408 0.884 1.00 0.57 C ATOM 476 O ILE A 31 5.861 3.246 0.867 1.00 0.57 O ATOM 477 CB ILE A 31 6.509 -0.159 1.243 1.00 0.80 C ATOM 478 CG1 ILE A 31 6.381 -1.517 0.525 1.00 1.14 C ATOM 479 CG2 ILE A 31 5.387 -0.047 2.267 1.00 0.86 C ATOM 480 CD1 ILE A 31 5.283 -1.596 -0.543 1.00 0.72 C ATOM 0 H ILE A 31 8.214 0.034 -0.471 1.00 0.69 H new ATOM 0 HA ILE A 31 5.536 1.055 -0.188 1.00 0.64 H new ATOM 0 HB ILE A 31 7.467 -0.111 1.761 1.00 0.80 H new ATOM 0 HG12 ILE A 31 7.337 -1.753 0.057 1.00 1.14 H new ATOM 0 HG13 ILE A 31 6.193 -2.288 1.273 1.00 1.14 H new ATOM 0 HG21 ILE A 31 5.419 -0.906 2.937 1.00 0.86 H new ATOM 0 HG22 ILE A 31 5.512 0.869 2.845 1.00 0.86 H new ATOM 0 HG23 ILE A 31 4.426 -0.024 1.753 1.00 0.86 H new ATOM 0 HD11 ILE A 31 5.278 -2.592 -0.986 1.00 0.72 H new ATOM 0 HD12 ILE A 31 4.314 -1.398 -0.084 1.00 0.72 H new ATOM 0 HD13 ILE A 31 5.476 -0.855 -1.319 1.00 0.72 H new ATOM 492 N GLU A 32 7.966 2.687 1.374 1.00 0.63 N ATOM 493 CA GLU A 32 8.338 3.978 1.943 1.00 0.62 C ATOM 494 C GLU A 32 7.999 5.125 0.978 1.00 0.61 C ATOM 495 O GLU A 32 7.221 6.017 1.319 1.00 0.58 O ATOM 496 CB GLU A 32 9.826 3.951 2.336 1.00 0.79 C ATOM 497 CG GLU A 32 10.284 5.250 3.014 1.00 0.84 C ATOM 498 CD GLU A 32 11.707 5.134 3.557 1.00 1.84 C ATOM 499 OE1 GLU A 32 12.603 4.799 2.754 1.00 2.97 O ATOM 500 OE2 GLU A 32 11.867 5.378 4.771 1.00 2.56 O ATOM 0 H GLU A 32 8.727 2.007 1.385 1.00 0.63 H new ATOM 0 HA GLU A 32 7.756 4.163 2.846 1.00 0.62 H new ATOM 0 HB2 GLU A 32 10.005 3.112 3.009 1.00 0.79 H new ATOM 0 HB3 GLU A 32 10.430 3.779 1.445 1.00 0.79 H new ATOM 0 HG2 GLU A 32 10.233 6.071 2.299 1.00 0.84 H new ATOM 0 HG3 GLU A 32 9.603 5.495 3.829 1.00 0.84 H new ATOM 507 N GLN A 33 8.568 5.108 -0.231 1.00 0.77 N ATOM 508 CA GLN A 33 8.349 6.165 -1.219 1.00 0.90 C ATOM 509 C GLN A 33 6.863 6.355 -1.560 1.00 0.78 C ATOM 510 O GLN A 33 6.374 7.484 -1.659 1.00 0.84 O ATOM 511 CB GLN A 33 9.232 5.931 -2.454 1.00 1.21 C ATOM 512 CG GLN A 33 9.115 4.583 -3.155 1.00 1.53 C ATOM 513 CD GLN A 33 8.275 4.632 -4.423 1.00 2.30 C ATOM 514 OE1 GLN A 33 8.621 5.309 -5.385 1.00 2.95 O ATOM 515 NE2 GLN A 33 7.159 3.918 -4.437 1.00 3.53 N ATOM 0 H GLN A 33 9.190 4.365 -0.550 1.00 0.77 H new ATOM 0 HA GLN A 33 8.655 7.113 -0.776 1.00 0.90 H new ATOM 0 HB2 GLN A 33 9.006 6.710 -3.182 1.00 1.21 H new ATOM 0 HB3 GLN A 33 10.272 6.066 -2.155 1.00 1.21 H new ATOM 0 HG2 GLN A 33 10.113 4.223 -3.403 1.00 1.53 H new ATOM 0 HG3 GLN A 33 8.678 3.860 -2.466 1.00 1.53 H new ATOM 0 HE21 GLN A 33 6.897 3.364 -3.621 1.00 3.53 H new ATOM 0 HE22 GLN A 33 6.561 3.922 -5.264 1.00 3.53 H new ATOM 524 N LEU A 34 6.141 5.246 -1.714 1.00 0.70 N ATOM 525 CA LEU A 34 4.696 5.267 -1.930 1.00 0.66 C ATOM 526 C LEU A 34 3.976 5.942 -0.755 1.00 0.62 C ATOM 527 O LEU A 34 3.165 6.841 -0.967 1.00 0.71 O ATOM 528 CB LEU A 34 4.183 3.845 -2.188 1.00 0.73 C ATOM 529 CG LEU A 34 2.658 3.749 -2.346 1.00 0.87 C ATOM 530 CD1 LEU A 34 2.140 4.579 -3.525 1.00 1.01 C ATOM 531 CD2 LEU A 34 2.284 2.289 -2.595 1.00 1.41 C ATOM 0 H LEU A 34 6.542 4.308 -1.692 1.00 0.70 H new ATOM 0 HA LEU A 34 4.476 5.863 -2.816 1.00 0.66 H new ATOM 0 HB2 LEU A 34 4.656 3.457 -3.090 1.00 0.73 H new ATOM 0 HB3 LEU A 34 4.494 3.203 -1.364 1.00 0.73 H new ATOM 0 HG LEU A 34 2.207 4.136 -1.432 1.00 0.87 H new ATOM 0 HD11 LEU A 34 1.057 4.477 -3.594 1.00 1.01 H new ATOM 0 HD12 LEU A 34 2.397 5.627 -3.373 1.00 1.01 H new ATOM 0 HD13 LEU A 34 2.597 4.224 -4.449 1.00 1.01 H new ATOM 0 HD21 LEU A 34 1.203 2.205 -2.709 1.00 1.41 H new ATOM 0 HD22 LEU A 34 2.774 1.938 -3.503 1.00 1.41 H new ATOM 0 HD23 LEU A 34 2.608 1.681 -1.750 1.00 1.41 H new ATOM 543 N GLU A 35 4.293 5.552 0.482 1.00 0.56 N ATOM 544 CA GLU A 35 3.708 6.130 1.688 1.00 0.59 C ATOM 545 C GLU A 35 4.076 7.607 1.831 1.00 0.69 C ATOM 546 O GLU A 35 3.280 8.390 2.345 1.00 0.96 O ATOM 547 CB GLU A 35 4.133 5.323 2.923 1.00 0.60 C ATOM 548 CG GLU A 35 3.143 4.194 3.244 1.00 0.80 C ATOM 549 CD GLU A 35 2.892 3.241 2.081 1.00 2.45 C ATOM 550 OE1 GLU A 35 2.116 3.611 1.178 1.00 3.81 O ATOM 551 OE2 GLU A 35 3.405 2.106 2.182 1.00 3.41 O ATOM 0 H GLU A 35 4.973 4.816 0.674 1.00 0.56 H new ATOM 0 HA GLU A 35 2.623 6.077 1.603 1.00 0.59 H new ATOM 0 HB2 GLU A 35 5.123 4.899 2.756 1.00 0.60 H new ATOM 0 HB3 GLU A 35 4.213 5.990 3.782 1.00 0.60 H new ATOM 0 HG2 GLU A 35 3.521 3.624 4.093 1.00 0.80 H new ATOM 0 HG3 GLU A 35 2.194 4.633 3.552 1.00 0.80 H new ATOM 558 N ASN A 36 5.251 8.002 1.336 1.00 0.65 N ATOM 559 CA ASN A 36 5.650 9.401 1.202 1.00 0.76 C ATOM 560 C ASN A 36 4.895 10.120 0.072 1.00 0.89 C ATOM 561 O ASN A 36 5.163 11.292 -0.190 1.00 0.94 O ATOM 562 CB ASN A 36 7.176 9.492 0.982 1.00 0.99 C ATOM 563 CG ASN A 36 7.955 10.005 2.193 1.00 1.83 C ATOM 564 OD1 ASN A 36 7.423 10.692 3.059 1.00 3.23 O ATOM 565 ND2 ASN A 36 9.247 9.699 2.254 1.00 2.17 N ATOM 0 H ASN A 36 5.962 7.346 1.012 1.00 0.65 H new ATOM 0 HA ASN A 36 5.386 9.910 2.129 1.00 0.76 H new ATOM 0 HB2 ASN A 36 7.552 8.505 0.714 1.00 0.99 H new ATOM 0 HB3 ASN A 36 7.371 10.149 0.134 1.00 0.99 H new ATOM 0 HD21 ASN A 36 9.815 10.037 3.031 1.00 2.17 H new ATOM 0 HD22 ASN A 36 9.671 9.126 1.524 1.00 2.17 H new ATOM 572 N GLY A 37 3.955 9.451 -0.603 1.00 1.09 N ATOM 573 CA GLY A 37 3.178 10.017 -1.692 1.00 1.46 C ATOM 574 C GLY A 37 4.075 10.435 -2.855 1.00 0.91 C ATOM 575 O GLY A 37 3.825 11.460 -3.486 1.00 1.05 O ATOM 0 H GLY A 37 3.714 8.481 -0.398 1.00 1.09 H new ATOM 0 HA2 GLY A 37 2.447 9.286 -2.038 1.00 1.46 H new ATOM 0 HA3 GLY A 37 2.619 10.881 -1.332 1.00 1.46 H new ATOM 579 N LYS A 38 5.109 9.640 -3.153 1.00 1.11 N ATOM 580 CA LYS A 38 6.003 9.860 -4.280 1.00 1.86 C ATOM 581 C LYS A 38 5.965 8.641 -5.191 1.00 2.10 C ATOM 582 O LYS A 38 6.971 7.993 -5.466 1.00 3.34 O ATOM 583 CB LYS A 38 7.420 10.167 -3.801 1.00 2.57 C ATOM 584 CG LYS A 38 7.440 11.451 -2.968 1.00 3.28 C ATOM 585 CD LYS A 38 8.890 11.929 -2.782 1.00 3.71 C ATOM 586 CE LYS A 38 9.048 13.398 -3.188 1.00 4.69 C ATOM 587 NZ LYS A 38 8.290 14.305 -2.301 1.00 5.87 N ATOM 0 H LYS A 38 5.346 8.814 -2.604 1.00 1.11 H new ATOM 0 HA LYS A 38 5.669 10.729 -4.847 1.00 1.86 H new ATOM 0 HB2 LYS A 38 7.797 9.335 -3.206 1.00 2.57 H new ATOM 0 HB3 LYS A 38 8.085 10.273 -4.658 1.00 2.57 H new ATOM 0 HG2 LYS A 38 6.853 12.225 -3.462 1.00 3.28 H new ATOM 0 HG3 LYS A 38 6.979 11.272 -1.997 1.00 3.28 H new ATOM 0 HD2 LYS A 38 9.186 11.803 -1.740 1.00 3.71 H new ATOM 0 HD3 LYS A 38 9.559 11.310 -3.380 1.00 3.71 H new ATOM 0 HE2 LYS A 38 10.104 13.668 -3.165 1.00 4.69 H new ATOM 0 HE3 LYS A 38 8.708 13.528 -4.215 1.00 4.69 H new ATOM 0 HZ1 LYS A 38 8.439 15.289 -2.602 1.00 5.87 H new ATOM 0 HZ2 LYS A 38 7.277 14.076 -2.354 1.00 5.87 H new ATOM 0 HZ3 LYS A 38 8.620 14.189 -1.322 1.00 5.87 H new ATOM 601 N THR A 39 4.772 8.331 -5.680 1.00 1.37 N ATOM 602 CA THR A 39 4.567 7.391 -6.759 1.00 1.60 C ATOM 603 C THR A 39 3.340 7.871 -7.498 1.00 1.51 C ATOM 604 O THR A 39 2.351 8.237 -6.869 1.00 1.45 O ATOM 605 CB THR A 39 4.331 5.992 -6.190 1.00 1.87 C ATOM 606 OG1 THR A 39 5.404 5.646 -5.352 1.00 3.27 O ATOM 607 CG2 THR A 39 4.206 4.917 -7.274 1.00 1.53 C ATOM 0 H THR A 39 3.906 8.738 -5.326 1.00 1.37 H new ATOM 0 HA THR A 39 5.432 7.336 -7.419 1.00 1.60 H new ATOM 0 HB THR A 39 3.388 6.029 -5.645 1.00 1.87 H new ATOM 0 HG1 THR A 39 6.250 5.846 -5.804 1.00 3.27 H new ATOM 0 HG21 THR A 39 4.040 3.947 -6.807 1.00 1.53 H new ATOM 0 HG22 THR A 39 3.366 5.154 -7.927 1.00 1.53 H new ATOM 0 HG23 THR A 39 5.124 4.884 -7.861 1.00 1.53 H new ATOM 615 N LYS A 40 3.382 7.846 -8.826 1.00 1.91 N ATOM 616 CA LYS A 40 2.189 8.082 -9.604 1.00 2.15 C ATOM 617 C LYS A 40 1.238 6.877 -9.483 1.00 1.70 C ATOM 618 O LYS A 40 0.070 7.069 -9.164 1.00 1.64 O ATOM 619 CB LYS A 40 2.590 8.418 -11.053 1.00 2.94 C ATOM 620 CG LYS A 40 3.086 9.874 -11.168 1.00 2.85 C ATOM 621 CD LYS A 40 2.078 10.870 -11.774 1.00 2.91 C ATOM 622 CE LYS A 40 0.768 11.063 -10.990 1.00 3.54 C ATOM 623 NZ LYS A 40 -0.187 9.946 -11.157 1.00 4.80 N ATOM 0 H LYS A 40 4.223 7.666 -9.374 1.00 1.91 H new ATOM 0 HA LYS A 40 1.636 8.940 -9.223 1.00 2.15 H new ATOM 0 HB2 LYS A 40 3.373 7.736 -11.384 1.00 2.94 H new ATOM 0 HB3 LYS A 40 1.736 8.268 -11.714 1.00 2.94 H new ATOM 0 HG2 LYS A 40 3.365 10.225 -10.174 1.00 2.85 H new ATOM 0 HG3 LYS A 40 3.991 9.885 -11.775 1.00 2.85 H new ATOM 0 HD2 LYS A 40 2.567 11.839 -11.870 1.00 2.91 H new ATOM 0 HD3 LYS A 40 1.830 10.538 -12.782 1.00 2.91 H new ATOM 0 HE2 LYS A 40 1.000 11.177 -9.931 1.00 3.54 H new ATOM 0 HE3 LYS A 40 0.293 11.989 -11.314 1.00 3.54 H new ATOM 0 HZ1 LYS A 40 -1.158 10.319 -11.172 1.00 4.80 H new ATOM 0 HZ2 LYS A 40 0.008 9.453 -12.052 1.00 4.80 H new ATOM 0 HZ3 LYS A 40 -0.084 9.280 -10.365 1.00 4.80 H new ATOM 637 N ARG A 41 1.679 5.706 -9.946 1.00 1.59 N ATOM 638 CA ARG A 41 0.801 4.594 -10.299 1.00 1.23 C ATOM 639 C ARG A 41 1.593 3.307 -10.077 1.00 1.27 C ATOM 640 O ARG A 41 2.332 2.938 -10.993 1.00 1.59 O ATOM 641 CB ARG A 41 0.414 4.774 -11.792 1.00 1.40 C ATOM 642 CG ARG A 41 -0.674 3.855 -12.380 1.00 1.42 C ATOM 643 CD ARG A 41 -0.321 2.361 -12.477 1.00 2.73 C ATOM 644 NE ARG A 41 -1.239 1.650 -13.389 1.00 3.24 N ATOM 645 CZ ARG A 41 -1.115 1.578 -14.728 1.00 3.94 C ATOM 646 NH1 ARG A 41 -0.082 2.170 -15.338 1.00 4.76 N ATOM 647 NH2 ARG A 41 -2.027 0.921 -15.458 1.00 4.50 N ATOM 0 H ARG A 41 2.669 5.503 -10.087 1.00 1.59 H new ATOM 0 HA ARG A 41 -0.108 4.558 -9.699 1.00 1.23 H new ATOM 0 HB2 ARG A 41 0.088 5.805 -11.929 1.00 1.40 H new ATOM 0 HB3 ARG A 41 1.317 4.643 -12.388 1.00 1.40 H new ATOM 0 HG2 ARG A 41 -1.573 3.956 -11.772 1.00 1.42 H new ATOM 0 HG3 ARG A 41 -0.923 4.214 -13.379 1.00 1.42 H new ATOM 0 HD2 ARG A 41 0.704 2.250 -12.830 1.00 2.73 H new ATOM 0 HD3 ARG A 41 -0.367 1.909 -11.486 1.00 2.73 H new ATOM 0 HE ARG A 41 -2.036 1.172 -12.969 1.00 3.24 H new ATOM 0 HH11 ARG A 41 0.613 2.676 -14.789 1.00 4.76 H new ATOM 0 HH12 ARG A 41 0.011 2.115 -16.352 1.00 4.76 H new ATOM 0 HH21 ARG A 41 -2.820 0.472 -15.000 1.00 4.50 H new ATOM 0 HH22 ARG A 41 -1.928 0.870 -16.472 1.00 4.50 H new ATOM 661 N PRO A 42 1.545 2.631 -8.935 1.00 1.13 N ATOM 662 CA PRO A 42 2.423 1.490 -8.755 1.00 1.25 C ATOM 663 C PRO A 42 2.031 0.315 -9.671 1.00 1.19 C ATOM 664 O PRO A 42 0.852 -0.004 -9.808 1.00 1.42 O ATOM 665 CB PRO A 42 2.377 1.171 -7.262 1.00 1.24 C ATOM 666 CG PRO A 42 1.214 1.981 -6.679 1.00 0.88 C ATOM 667 CD PRO A 42 0.850 3.030 -7.732 1.00 0.83 C ATOM 0 HA PRO A 42 3.449 1.704 -9.054 1.00 1.25 H new ATOM 0 HB2 PRO A 42 2.227 0.104 -7.098 1.00 1.24 H new ATOM 0 HB3 PRO A 42 3.317 1.439 -6.779 1.00 1.24 H new ATOM 0 HG2 PRO A 42 0.362 1.337 -6.461 1.00 0.88 H new ATOM 0 HG3 PRO A 42 1.502 2.456 -5.741 1.00 0.88 H new ATOM 0 HD2 PRO A 42 -0.227 3.064 -7.895 1.00 0.83 H new ATOM 0 HD3 PRO A 42 1.156 4.027 -7.415 1.00 0.83 H new ATOM 675 N ARG A 43 3.010 -0.350 -10.305 1.00 1.02 N ATOM 676 CA ARG A 43 2.741 -1.567 -11.081 1.00 1.02 C ATOM 677 C ARG A 43 2.051 -2.593 -10.184 1.00 0.99 C ATOM 678 O ARG A 43 1.113 -3.261 -10.608 1.00 0.97 O ATOM 679 CB ARG A 43 4.024 -2.134 -11.707 1.00 1.15 C ATOM 680 CG ARG A 43 3.778 -3.463 -12.457 1.00 2.54 C ATOM 681 CD ARG A 43 4.510 -3.542 -13.811 1.00 3.12 C ATOM 682 NE ARG A 43 5.036 -4.894 -14.084 1.00 4.09 N ATOM 683 CZ ARG A 43 5.456 -5.343 -15.281 1.00 4.96 C ATOM 684 NH1 ARG A 43 5.262 -4.609 -16.384 1.00 5.35 N ATOM 685 NH2 ARG A 43 6.078 -6.524 -15.376 1.00 5.98 N ATOM 0 H ARG A 43 3.990 -0.066 -10.295 1.00 1.02 H new ATOM 0 HA ARG A 43 2.078 -1.319 -11.910 1.00 1.02 H new ATOM 0 HB2 ARG A 43 4.442 -1.402 -12.398 1.00 1.15 H new ATOM 0 HB3 ARG A 43 4.766 -2.294 -10.925 1.00 1.15 H new ATOM 0 HG2 ARG A 43 4.101 -4.293 -11.828 1.00 2.54 H new ATOM 0 HG3 ARG A 43 2.708 -3.586 -12.622 1.00 2.54 H new ATOM 0 HD2 ARG A 43 3.826 -3.252 -14.609 1.00 3.12 H new ATOM 0 HD3 ARG A 43 5.332 -2.826 -13.820 1.00 3.12 H new ATOM 0 HE ARG A 43 5.085 -5.543 -13.299 1.00 4.09 H new ATOM 0 HH11 ARG A 43 4.794 -3.705 -16.319 1.00 5.35 H new ATOM 0 HH12 ARG A 43 5.582 -4.954 -17.289 1.00 5.35 H new ATOM 0 HH21 ARG A 43 6.235 -7.087 -14.540 1.00 5.98 H new ATOM 0 HH22 ARG A 43 6.395 -6.862 -16.285 1.00 5.98 H new ATOM 699 N PHE A 44 2.449 -2.611 -8.912 1.00 0.96 N ATOM 700 CA PHE A 44 1.860 -3.441 -7.881 1.00 0.83 C ATOM 701 C PHE A 44 0.562 -2.858 -7.306 1.00 0.79 C ATOM 702 O PHE A 44 0.168 -3.242 -6.211 1.00 0.73 O ATOM 703 CB PHE A 44 2.928 -3.693 -6.804 1.00 0.76 C ATOM 704 CG PHE A 44 3.541 -2.441 -6.196 1.00 0.73 C ATOM 705 CD1 PHE A 44 2.880 -1.782 -5.148 1.00 1.90 C ATOM 706 CD2 PHE A 44 4.778 -1.948 -6.655 1.00 1.92 C ATOM 707 CE1 PHE A 44 3.428 -0.624 -4.578 1.00 1.90 C ATOM 708 CE2 PHE A 44 5.313 -0.767 -6.107 1.00 1.97 C ATOM 709 CZ PHE A 44 4.636 -0.101 -5.071 1.00 0.84 C ATOM 0 H PHE A 44 3.213 -2.029 -8.569 1.00 0.96 H new ATOM 0 HA PHE A 44 1.553 -4.391 -8.319 1.00 0.83 H new ATOM 0 HB2 PHE A 44 2.483 -4.285 -6.005 1.00 0.76 H new ATOM 0 HB3 PHE A 44 3.726 -4.294 -7.240 1.00 0.76 H new ATOM 0 HD1 PHE A 44 1.942 -2.170 -4.778 1.00 1.90 H new ATOM 0 HD2 PHE A 44 5.316 -2.476 -7.428 1.00 1.92 H new ATOM 0 HE1 PHE A 44 2.922 -0.134 -3.760 1.00 1.90 H new ATOM 0 HE2 PHE A 44 6.245 -0.372 -6.483 1.00 1.97 H new ATOM 0 HZ PHE A 44 5.042 0.809 -4.655 1.00 0.84 H new ATOM 719 N LEU A 45 -0.177 -2.015 -8.042 1.00 0.94 N ATOM 720 CA LEU A 45 -1.534 -1.627 -7.650 1.00 1.08 C ATOM 721 C LEU A 45 -2.445 -2.820 -7.316 1.00 1.03 C ATOM 722 O LEU A 45 -2.974 -2.857 -6.206 1.00 0.97 O ATOM 723 CB LEU A 45 -2.204 -0.719 -8.702 1.00 1.38 C ATOM 724 CG LEU A 45 -1.973 0.784 -8.476 1.00 1.42 C ATOM 725 CD1 LEU A 45 -2.622 1.588 -9.609 1.00 2.84 C ATOM 726 CD2 LEU A 45 -2.517 1.280 -7.127 1.00 1.44 C ATOM 0 H LEU A 45 0.145 -1.590 -8.912 1.00 0.94 H new ATOM 0 HA LEU A 45 -1.408 -1.058 -6.729 1.00 1.08 H new ATOM 0 HB2 LEU A 45 -1.829 -0.988 -9.690 1.00 1.38 H new ATOM 0 HB3 LEU A 45 -3.276 -0.914 -8.704 1.00 1.38 H new ATOM 0 HG LEU A 45 -0.894 0.936 -8.467 1.00 1.42 H new ATOM 0 HD11 LEU A 45 -2.454 2.652 -9.442 1.00 2.84 H new ATOM 0 HD12 LEU A 45 -2.180 1.296 -10.562 1.00 2.84 H new ATOM 0 HD13 LEU A 45 -3.693 1.388 -9.629 1.00 2.84 H new ATOM 0 HD21 LEU A 45 -2.323 2.348 -7.027 1.00 1.44 H new ATOM 0 HD22 LEU A 45 -3.591 1.100 -7.079 1.00 1.44 H new ATOM 0 HD23 LEU A 45 -2.023 0.744 -6.316 1.00 1.44 H new ATOM 738 N PRO A 46 -2.686 -3.777 -8.232 1.00 1.08 N ATOM 739 CA PRO A 46 -3.617 -4.860 -7.959 1.00 1.06 C ATOM 740 C PRO A 46 -3.076 -5.735 -6.828 1.00 0.93 C ATOM 741 O PRO A 46 -3.814 -6.107 -5.920 1.00 0.85 O ATOM 742 CB PRO A 46 -3.789 -5.622 -9.274 1.00 1.18 C ATOM 743 CG PRO A 46 -2.523 -5.302 -10.068 1.00 1.28 C ATOM 744 CD PRO A 46 -2.068 -3.939 -9.540 1.00 1.17 C ATOM 0 HA PRO A 46 -4.589 -4.501 -7.620 1.00 1.06 H new ATOM 0 HB2 PRO A 46 -3.890 -6.694 -9.102 1.00 1.18 H new ATOM 0 HB3 PRO A 46 -4.684 -5.299 -9.806 1.00 1.18 H new ATOM 0 HG2 PRO A 46 -1.757 -6.062 -9.915 1.00 1.28 H new ATOM 0 HG3 PRO A 46 -2.726 -5.265 -11.138 1.00 1.28 H new ATOM 0 HD2 PRO A 46 -0.982 -3.895 -9.464 1.00 1.17 H new ATOM 0 HD3 PRO A 46 -2.373 -3.140 -10.215 1.00 1.17 H new ATOM 752 N GLU A 47 -1.774 -6.027 -6.862 1.00 0.91 N ATOM 753 CA GLU A 47 -1.085 -6.785 -5.832 1.00 0.76 C ATOM 754 C GLU A 47 -1.332 -6.152 -4.459 1.00 0.67 C ATOM 755 O GLU A 47 -1.733 -6.837 -3.522 1.00 0.65 O ATOM 756 CB GLU A 47 0.411 -6.826 -6.169 1.00 0.66 C ATOM 757 CG GLU A 47 0.706 -7.458 -7.543 1.00 0.75 C ATOM 758 CD GLU A 47 2.063 -7.032 -8.094 1.00 1.35 C ATOM 759 OE1 GLU A 47 2.911 -6.622 -7.274 1.00 2.50 O ATOM 760 OE2 GLU A 47 2.203 -7.058 -9.334 1.00 2.55 O ATOM 0 H GLU A 47 -1.163 -5.734 -7.624 1.00 0.91 H new ATOM 0 HA GLU A 47 -1.467 -7.805 -5.796 1.00 0.76 H new ATOM 0 HB2 GLU A 47 0.809 -5.812 -6.150 1.00 0.66 H new ATOM 0 HB3 GLU A 47 0.936 -7.389 -5.397 1.00 0.66 H new ATOM 0 HG2 GLU A 47 0.676 -8.544 -7.455 1.00 0.75 H new ATOM 0 HG3 GLU A 47 -0.076 -7.173 -8.247 1.00 0.75 H new ATOM 767 N LEU A 48 -1.120 -4.837 -4.346 1.00 0.69 N ATOM 768 CA LEU A 48 -1.321 -4.078 -3.123 1.00 0.65 C ATOM 769 C LEU A 48 -2.789 -4.125 -2.705 1.00 0.66 C ATOM 770 O LEU A 48 -3.095 -4.452 -1.562 1.00 0.62 O ATOM 771 CB LEU A 48 -0.831 -2.639 -3.329 1.00 0.84 C ATOM 772 CG LEU A 48 -0.928 -1.751 -2.082 1.00 1.01 C ATOM 773 CD1 LEU A 48 -0.024 -2.250 -0.959 1.00 1.48 C ATOM 774 CD2 LEU A 48 -0.503 -0.321 -2.437 1.00 1.82 C ATOM 0 H LEU A 48 -0.796 -4.264 -5.125 1.00 0.69 H new ATOM 0 HA LEU A 48 -0.741 -4.522 -2.314 1.00 0.65 H new ATOM 0 HB2 LEU A 48 0.207 -2.666 -3.661 1.00 0.84 H new ATOM 0 HB3 LEU A 48 -1.411 -2.182 -4.131 1.00 0.84 H new ATOM 0 HG LEU A 48 -1.963 -1.780 -1.740 1.00 1.01 H new ATOM 0 HD11 LEU A 48 -0.122 -1.594 -0.094 1.00 1.48 H new ATOM 0 HD12 LEU A 48 -0.315 -3.263 -0.681 1.00 1.48 H new ATOM 0 HD13 LEU A 48 1.012 -2.250 -1.299 1.00 1.48 H new ATOM 0 HD21 LEU A 48 -0.572 0.310 -1.551 1.00 1.82 H new ATOM 0 HD22 LEU A 48 0.525 -0.326 -2.799 1.00 1.82 H new ATOM 0 HD23 LEU A 48 -1.159 0.071 -3.214 1.00 1.82 H new ATOM 786 N ALA A 49 -3.696 -3.798 -3.627 1.00 0.72 N ATOM 787 CA ALA A 49 -5.133 -3.829 -3.390 1.00 0.77 C ATOM 788 C ALA A 49 -5.576 -5.180 -2.822 1.00 0.72 C ATOM 789 O ALA A 49 -6.266 -5.218 -1.802 1.00 0.72 O ATOM 790 CB ALA A 49 -5.865 -3.477 -4.684 1.00 0.86 C ATOM 0 H ALA A 49 -3.446 -3.501 -4.570 1.00 0.72 H new ATOM 0 HA ALA A 49 -5.390 -3.085 -2.636 1.00 0.77 H new ATOM 0 HB1 ALA A 49 -6.941 -3.499 -4.511 1.00 0.86 H new ATOM 0 HB2 ALA A 49 -5.570 -2.479 -5.009 1.00 0.86 H new ATOM 0 HB3 ALA A 49 -5.607 -4.201 -5.457 1.00 0.86 H new ATOM 796 N SER A 50 -5.145 -6.283 -3.439 1.00 0.73 N ATOM 797 CA SER A 50 -5.393 -7.628 -2.940 1.00 0.73 C ATOM 798 C SER A 50 -4.760 -7.819 -1.559 1.00 0.62 C ATOM 799 O SER A 50 -5.449 -8.171 -0.605 1.00 0.66 O ATOM 800 CB SER A 50 -4.865 -8.655 -3.950 1.00 0.85 C ATOM 801 OG SER A 50 -5.660 -8.608 -5.118 1.00 1.83 O ATOM 0 H SER A 50 -4.609 -6.262 -4.307 1.00 0.73 H new ATOM 0 HA SER A 50 -6.467 -7.778 -2.825 1.00 0.73 H new ATOM 0 HB2 SER A 50 -3.825 -8.441 -4.195 1.00 0.85 H new ATOM 0 HB3 SER A 50 -4.891 -9.655 -3.518 1.00 0.85 H new ATOM 0 HG SER A 50 -5.349 -7.881 -5.696 1.00 1.83 H new ATOM 807 N ALA A 51 -3.452 -7.573 -1.443 1.00 0.59 N ATOM 808 CA ALA A 51 -2.680 -7.709 -0.211 1.00 0.57 C ATOM 809 C ALA A 51 -3.332 -6.980 0.969 1.00 0.56 C ATOM 810 O ALA A 51 -3.248 -7.454 2.106 1.00 0.73 O ATOM 811 CB ALA A 51 -1.257 -7.197 -0.461 1.00 0.58 C ATOM 0 H ALA A 51 -2.885 -7.263 -2.232 1.00 0.59 H new ATOM 0 HA ALA A 51 -2.650 -8.763 0.066 1.00 0.57 H new ATOM 0 HB1 ALA A 51 -0.670 -7.293 0.452 1.00 0.58 H new ATOM 0 HB2 ALA A 51 -0.793 -7.784 -1.254 1.00 0.58 H new ATOM 0 HB3 ALA A 51 -1.294 -6.149 -0.759 1.00 0.58 H new ATOM 817 N LEU A 52 -3.945 -5.824 0.692 1.00 0.58 N ATOM 818 CA LEU A 52 -4.624 -4.971 1.655 1.00 0.66 C ATOM 819 C LEU A 52 -6.122 -5.264 1.792 1.00 0.73 C ATOM 820 O LEU A 52 -6.731 -4.866 2.791 1.00 1.11 O ATOM 821 CB LEU A 52 -4.444 -3.500 1.266 1.00 0.77 C ATOM 822 CG LEU A 52 -3.072 -2.903 1.593 1.00 1.21 C ATOM 823 CD1 LEU A 52 -3.095 -1.407 1.265 1.00 2.52 C ATOM 824 CD2 LEU A 52 -2.728 -3.072 3.078 1.00 1.11 C ATOM 0 H LEU A 52 -3.979 -5.446 -0.255 1.00 0.58 H new ATOM 0 HA LEU A 52 -4.165 -5.184 2.620 1.00 0.66 H new ATOM 0 HB2 LEU A 52 -4.620 -3.400 0.195 1.00 0.77 H new ATOM 0 HB3 LEU A 52 -5.209 -2.911 1.772 1.00 0.77 H new ATOM 0 HG LEU A 52 -2.320 -3.425 1.001 1.00 1.21 H new ATOM 0 HD11 LEU A 52 -2.123 -0.969 1.494 1.00 2.52 H new ATOM 0 HD12 LEU A 52 -3.315 -1.270 0.206 1.00 2.52 H new ATOM 0 HD13 LEU A 52 -3.863 -0.915 1.862 1.00 2.52 H new ATOM 0 HD21 LEU A 52 -1.748 -2.638 3.276 1.00 1.11 H new ATOM 0 HD22 LEU A 52 -3.479 -2.566 3.685 1.00 1.11 H new ATOM 0 HD23 LEU A 52 -2.712 -4.132 3.329 1.00 1.11 H new ATOM 836 N GLY A 53 -6.736 -5.879 0.781 1.00 0.60 N ATOM 837 CA GLY A 53 -8.177 -6.028 0.668 1.00 0.70 C ATOM 838 C GLY A 53 -8.856 -4.656 0.644 1.00 0.71 C ATOM 839 O GLY A 53 -9.564 -4.297 1.591 1.00 1.00 O ATOM 0 H GLY A 53 -6.227 -6.296 0.001 1.00 0.60 H new ATOM 0 HA2 GLY A 53 -8.422 -6.578 -0.241 1.00 0.70 H new ATOM 0 HA3 GLY A 53 -8.555 -6.613 1.506 1.00 0.70 H new ATOM 843 N VAL A 54 -8.591 -3.874 -0.408 1.00 0.55 N ATOM 844 CA VAL A 54 -9.244 -2.598 -0.709 1.00 0.57 C ATOM 845 C VAL A 54 -9.297 -2.434 -2.226 1.00 0.60 C ATOM 846 O VAL A 54 -8.711 -3.243 -2.943 1.00 0.61 O ATOM 847 CB VAL A 54 -8.510 -1.401 -0.073 1.00 0.54 C ATOM 848 CG1 VAL A 54 -8.738 -1.319 1.436 1.00 0.74 C ATOM 849 CG2 VAL A 54 -7.009 -1.427 -0.366 1.00 0.55 C ATOM 0 H VAL A 54 -7.886 -4.125 -1.101 1.00 0.55 H new ATOM 0 HA VAL A 54 -10.248 -2.612 -0.284 1.00 0.57 H new ATOM 0 HB VAL A 54 -8.938 -0.511 -0.534 1.00 0.54 H new ATOM 0 HG11 VAL A 54 -8.201 -0.460 1.839 1.00 0.74 H new ATOM 0 HG12 VAL A 54 -9.803 -1.208 1.637 1.00 0.74 H new ATOM 0 HG13 VAL A 54 -8.372 -2.230 1.909 1.00 0.74 H new ATOM 0 HG21 VAL A 54 -6.532 -0.565 0.101 1.00 0.55 H new ATOM 0 HG22 VAL A 54 -6.576 -2.343 0.035 1.00 0.55 H new ATOM 0 HG23 VAL A 54 -6.848 -1.391 -1.443 1.00 0.55 H new ATOM 859 N SER A 55 -9.963 -1.387 -2.718 1.00 0.68 N ATOM 860 CA SER A 55 -10.064 -1.114 -4.140 1.00 0.75 C ATOM 861 C SER A 55 -8.938 -0.171 -4.605 1.00 0.69 C ATOM 862 O SER A 55 -8.455 0.686 -3.859 1.00 0.65 O ATOM 863 CB SER A 55 -11.467 -0.576 -4.418 1.00 0.84 C ATOM 864 OG SER A 55 -11.683 0.623 -3.707 1.00 1.02 O ATOM 0 H SER A 55 -10.447 -0.706 -2.133 1.00 0.68 H new ATOM 0 HA SER A 55 -9.926 -2.025 -4.722 1.00 0.75 H new ATOM 0 HB2 SER A 55 -11.591 -0.400 -5.487 1.00 0.84 H new ATOM 0 HB3 SER A 55 -12.212 -1.317 -4.128 1.00 0.84 H new ATOM 0 HG SER A 55 -12.232 1.229 -4.247 1.00 1.02 H new ATOM 870 N VAL A 56 -8.491 -0.348 -5.849 1.00 0.71 N ATOM 871 CA VAL A 56 -7.403 0.422 -6.437 1.00 0.67 C ATOM 872 C VAL A 56 -7.789 1.896 -6.575 1.00 0.72 C ATOM 873 O VAL A 56 -7.023 2.786 -6.209 1.00 0.75 O ATOM 874 CB VAL A 56 -7.009 -0.212 -7.782 1.00 0.72 C ATOM 875 CG1 VAL A 56 -6.112 0.732 -8.578 1.00 0.87 C ATOM 876 CG2 VAL A 56 -6.277 -1.540 -7.553 1.00 0.81 C ATOM 0 H VAL A 56 -8.884 -1.043 -6.484 1.00 0.71 H new ATOM 0 HA VAL A 56 -6.533 0.395 -5.780 1.00 0.67 H new ATOM 0 HB VAL A 56 -7.922 -0.398 -8.348 1.00 0.72 H new ATOM 0 HG11 VAL A 56 -5.844 0.266 -9.526 1.00 0.87 H new ATOM 0 HG12 VAL A 56 -6.644 1.664 -8.769 1.00 0.87 H new ATOM 0 HG13 VAL A 56 -5.207 0.941 -8.008 1.00 0.87 H new ATOM 0 HG21 VAL A 56 -6.005 -1.976 -8.514 1.00 0.81 H new ATOM 0 HG22 VAL A 56 -5.375 -1.362 -6.967 1.00 0.81 H new ATOM 0 HG23 VAL A 56 -6.930 -2.227 -7.015 1.00 0.81 H new ATOM 886 N ASP A 57 -8.993 2.150 -7.079 1.00 0.82 N ATOM 887 CA ASP A 57 -9.639 3.455 -7.063 1.00 0.90 C ATOM 888 C ASP A 57 -9.496 4.115 -5.690 1.00 0.82 C ATOM 889 O ASP A 57 -9.092 5.274 -5.612 1.00 0.92 O ATOM 890 CB ASP A 57 -11.114 3.286 -7.449 1.00 1.00 C ATOM 891 CG ASP A 57 -11.704 2.067 -6.771 1.00 1.54 C ATOM 892 OD1 ASP A 57 -11.406 0.972 -7.298 1.00 2.68 O ATOM 893 OD2 ASP A 57 -12.290 2.220 -5.677 1.00 2.87 O ATOM 0 H ASP A 57 -9.562 1.430 -7.523 1.00 0.82 H new ATOM 0 HA ASP A 57 -9.155 4.111 -7.787 1.00 0.90 H new ATOM 0 HB2 ASP A 57 -11.675 4.176 -7.163 1.00 1.00 H new ATOM 0 HB3 ASP A 57 -11.204 3.187 -8.531 1.00 1.00 H new ATOM 898 N TRP A 58 -9.761 3.389 -4.602 1.00 0.73 N ATOM 899 CA TRP A 58 -9.647 3.955 -3.261 1.00 0.71 C ATOM 900 C TRP A 58 -8.178 4.272 -2.952 1.00 0.72 C ATOM 901 O TRP A 58 -7.853 5.357 -2.456 1.00 0.79 O ATOM 902 CB TRP A 58 -10.338 3.053 -2.221 1.00 0.74 C ATOM 903 CG TRP A 58 -10.157 3.399 -0.770 1.00 0.62 C ATOM 904 CD1 TRP A 58 -10.954 4.190 -0.015 1.00 0.69 C ATOM 905 CD2 TRP A 58 -9.088 2.966 0.119 1.00 0.49 C ATOM 906 NE1 TRP A 58 -10.421 4.323 1.252 1.00 0.66 N ATOM 907 CE2 TRP A 58 -9.294 3.544 1.406 1.00 0.54 C ATOM 908 CE3 TRP A 58 -7.928 2.186 -0.057 1.00 0.48 C ATOM 909 CZ2 TRP A 58 -8.405 3.340 2.471 1.00 0.59 C ATOM 910 CZ3 TRP A 58 -6.992 2.038 0.983 1.00 0.55 C ATOM 911 CH2 TRP A 58 -7.252 2.572 2.254 1.00 0.60 C ATOM 0 H TRP A 58 -10.055 2.412 -4.625 1.00 0.73 H new ATOM 0 HA TRP A 58 -10.180 4.904 -3.209 1.00 0.71 H new ATOM 0 HB2 TRP A 58 -11.407 3.051 -2.435 1.00 0.74 H new ATOM 0 HB3 TRP A 58 -9.981 2.034 -2.370 1.00 0.74 H new ATOM 0 HD1 TRP A 58 -11.871 4.649 -0.353 1.00 0.69 H new ATOM 0 HE1 TRP A 58 -10.811 4.921 1.980 1.00 0.66 H new ATOM 0 HE3 TRP A 58 -7.755 1.695 -1.003 1.00 0.48 H new ATOM 0 HZ2 TRP A 58 -8.605 3.767 3.442 1.00 0.59 H new ATOM 0 HZ3 TRP A 58 -6.067 1.510 0.802 1.00 0.55 H new ATOM 0 HH2 TRP A 58 -6.563 2.391 3.066 1.00 0.60 H new ATOM 922 N LEU A 59 -7.279 3.347 -3.302 1.00 0.69 N ATOM 923 CA LEU A 59 -5.837 3.555 -3.225 1.00 0.69 C ATOM 924 C LEU A 59 -5.331 4.717 -4.091 1.00 0.78 C ATOM 925 O LEU A 59 -4.259 5.257 -3.813 1.00 0.95 O ATOM 926 CB LEU A 59 -5.077 2.266 -3.562 1.00 0.71 C ATOM 927 CG LEU A 59 -4.818 1.358 -2.353 1.00 0.80 C ATOM 928 CD1 LEU A 59 -4.201 0.050 -2.857 1.00 0.97 C ATOM 929 CD2 LEU A 59 -3.881 2.003 -1.318 1.00 0.87 C ATOM 0 H LEU A 59 -7.539 2.424 -3.650 1.00 0.69 H new ATOM 0 HA LEU A 59 -5.635 3.834 -2.191 1.00 0.69 H new ATOM 0 HB2 LEU A 59 -5.643 1.708 -4.308 1.00 0.71 H new ATOM 0 HB3 LEU A 59 -4.122 2.528 -4.017 1.00 0.71 H new ATOM 0 HG LEU A 59 -5.770 1.181 -1.852 1.00 0.80 H new ATOM 0 HD11 LEU A 59 -4.009 -0.611 -2.012 1.00 0.97 H new ATOM 0 HD12 LEU A 59 -4.891 -0.435 -3.548 1.00 0.97 H new ATOM 0 HD13 LEU A 59 -3.264 0.264 -3.371 1.00 0.97 H new ATOM 0 HD21 LEU A 59 -3.733 1.317 -0.484 1.00 0.87 H new ATOM 0 HD22 LEU A 59 -2.920 2.222 -1.784 1.00 0.87 H new ATOM 0 HD23 LEU A 59 -4.325 2.928 -0.952 1.00 0.87 H new ATOM 941 N LEU A 60 -6.078 5.153 -5.102 1.00 0.85 N ATOM 942 CA LEU A 60 -5.774 6.385 -5.815 1.00 1.03 C ATOM 943 C LEU A 60 -6.393 7.582 -5.084 1.00 1.14 C ATOM 944 O LEU A 60 -5.666 8.478 -4.645 1.00 1.29 O ATOM 945 CB LEU A 60 -6.235 6.261 -7.273 1.00 1.08 C ATOM 946 CG LEU A 60 -5.381 5.250 -8.064 1.00 1.09 C ATOM 947 CD1 LEU A 60 -6.131 4.795 -9.325 1.00 1.56 C ATOM 948 CD2 LEU A 60 -4.021 5.840 -8.462 1.00 1.40 C ATOM 0 H LEU A 60 -6.905 4.665 -5.446 1.00 0.85 H new ATOM 0 HA LEU A 60 -4.698 6.558 -5.834 1.00 1.03 H new ATOM 0 HB2 LEU A 60 -7.280 5.951 -7.298 1.00 1.08 H new ATOM 0 HB3 LEU A 60 -6.181 7.237 -7.755 1.00 1.08 H new ATOM 0 HG LEU A 60 -5.202 4.395 -7.412 1.00 1.09 H new ATOM 0 HD11 LEU A 60 -5.518 4.081 -9.875 1.00 1.56 H new ATOM 0 HD12 LEU A 60 -7.070 4.322 -9.039 1.00 1.56 H new ATOM 0 HD13 LEU A 60 -6.338 5.659 -9.957 1.00 1.56 H new ATOM 0 HD21 LEU A 60 -3.450 5.096 -9.017 1.00 1.40 H new ATOM 0 HD22 LEU A 60 -4.175 6.720 -9.087 1.00 1.40 H new ATOM 0 HD23 LEU A 60 -3.471 6.124 -7.565 1.00 1.40 H new ATOM 960 N ASN A 61 -7.720 7.599 -4.926 1.00 1.10 N ATOM 961 CA ASN A 61 -8.506 8.732 -4.442 1.00 1.17 C ATOM 962 C ASN A 61 -9.801 8.277 -3.761 1.00 1.28 C ATOM 963 O ASN A 61 -10.892 8.613 -4.203 1.00 2.80 O ATOM 964 CB ASN A 61 -8.801 9.735 -5.575 1.00 2.51 C ATOM 965 CG ASN A 61 -9.673 9.189 -6.712 1.00 2.19 C ATOM 966 OD1 ASN A 61 -10.771 9.678 -6.956 1.00 2.57 O ATOM 967 ND2 ASN A 61 -9.182 8.204 -7.458 1.00 2.36 N ATOM 0 H ASN A 61 -8.298 6.787 -5.142 1.00 1.10 H new ATOM 0 HA ASN A 61 -7.903 9.242 -3.690 1.00 1.17 H new ATOM 0 HB2 ASN A 61 -9.293 10.609 -5.148 1.00 2.51 H new ATOM 0 HB3 ASN A 61 -7.854 10.075 -5.994 1.00 2.51 H new ATOM 0 HD21 ASN A 61 -9.720 7.844 -8.246 1.00 2.36 H new ATOM 0 HD22 ASN A 61 -8.267 7.808 -7.242 1.00 2.36 H new ATOM 974 N GLY A 62 -9.686 7.573 -2.635 1.00 1.00 N ATOM 975 CA GLY A 62 -10.816 7.223 -1.804 1.00 1.95 C ATOM 976 C GLY A 62 -10.463 7.530 -0.369 1.00 1.09 C ATOM 977 O GLY A 62 -9.677 6.827 0.253 1.00 2.08 O ATOM 0 H GLY A 62 -8.793 7.231 -2.279 1.00 1.00 H new ATOM 0 HA2 GLY A 62 -11.699 7.786 -2.107 1.00 1.95 H new ATOM 0 HA3 GLY A 62 -11.058 6.166 -1.918 1.00 1.95 H new