USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 23 GLN : amide:sc= -2.5 K(o=-16,f=-20!) USER MOD Set 1.2: A 48 HIS : no HD1:sc= -13.2! C(o=-16!,f=-20!) USER MOD Single : A 2 THR OG1 : rot 13:sc= 0.727 USER MOD Single : A 5 THR OG1 : rot -8:sc= 0.488! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 120:sc= -2.29 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= -0.0953 (180deg=-0.305) USER MOD Single : A 32 SER OG : rot 92:sc= 0.712 USER MOD Single : A 36 SER OG : rot 68:sc= 1.03 USER MOD Single : A 38 SER OG : rot -78:sc= 0.0284 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0.013) USER MOD Single : A 44 THR OG1 : rot 76:sc= 0.385! USER MOD Single : A 50 ASN : amide:sc= -0.028 K(o=-0.028,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 5.296 8.791 1.197 1.00 0.00 N ATOM 2 CA THR A 2 6.647 8.197 1.370 1.00 0.00 C ATOM 3 C THR A 2 6.819 6.953 0.505 1.00 0.00 C ATOM 4 O THR A 2 5.954 6.076 0.480 1.00 0.00 O ATOM 5 CB THR A 2 6.838 7.844 2.847 1.00 0.00 C ATOM 6 OG1 THR A 2 6.068 8.702 3.671 1.00 0.00 O ATOM 7 CG2 THR A 2 8.278 7.941 3.303 1.00 0.00 C ATOM 0 HA THR A 2 7.399 8.921 1.055 1.00 0.00 H new ATOM 0 HB THR A 2 6.512 6.808 2.942 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.425 9.195 3.119 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.344 7.678 4.359 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.892 7.255 2.719 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.637 8.960 3.160 1.00 0.00 H new ATOM 17 N ASP A 3 7.941 6.882 -0.202 1.00 0.00 N ATOM 18 CA ASP A 3 8.228 5.746 -1.070 1.00 0.00 C ATOM 19 C ASP A 3 9.069 4.702 -0.342 1.00 0.00 C ATOM 20 O ASP A 3 10.144 5.008 0.175 1.00 0.00 O ATOM 21 CB ASP A 3 8.956 6.214 -2.332 1.00 0.00 C ATOM 22 CG ASP A 3 8.000 6.577 -3.450 1.00 0.00 C ATOM 23 OD1 ASP A 3 7.039 5.813 -3.682 1.00 0.00 O ATOM 24 OD2 ASP A 3 8.212 7.625 -4.096 1.00 0.00 O ATOM 0 H ASP A 3 8.667 7.598 -0.191 1.00 0.00 H new ATOM 0 HA ASP A 3 7.280 5.289 -1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.575 7.079 -2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.628 5.427 -2.674 1.00 0.00 H new ATOM 29 N VAL A 4 8.577 3.468 -0.313 1.00 0.00 N ATOM 30 CA VAL A 4 9.282 2.376 0.343 1.00 0.00 C ATOM 31 C VAL A 4 9.094 1.093 -0.449 1.00 0.00 C ATOM 32 O VAL A 4 8.353 1.070 -1.431 1.00 0.00 O ATOM 33 CB VAL A 4 8.788 2.158 1.789 1.00 0.00 C ATOM 34 CG1 VAL A 4 9.891 1.553 2.645 1.00 0.00 C ATOM 35 CG2 VAL A 4 8.293 3.463 2.397 1.00 0.00 C ATOM 0 H VAL A 4 7.689 3.200 -0.738 1.00 0.00 H new ATOM 0 HA VAL A 4 10.338 2.644 0.383 1.00 0.00 H new ATOM 0 HB VAL A 4 7.952 1.460 1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.524 1.407 3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.192 0.593 2.226 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.748 2.226 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.950 3.283 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.106 4.189 2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.468 3.853 1.800 1.00 0.00 H new ATOM 45 N THR A 5 9.758 0.023 -0.037 1.00 0.00 N ATOM 46 CA THR A 5 9.626 -1.239 -0.745 1.00 0.00 C ATOM 47 C THR A 5 8.484 -2.060 -0.167 1.00 0.00 C ATOM 48 O THR A 5 8.443 -2.352 1.024 1.00 0.00 O ATOM 49 CB THR A 5 10.934 -2.033 -0.705 1.00 0.00 C ATOM 50 OG1 THR A 5 10.965 -2.906 0.410 1.00 0.00 O ATOM 51 CG2 THR A 5 12.172 -1.161 -0.636 1.00 0.00 C ATOM 0 H THR A 5 10.383 0.003 0.769 1.00 0.00 H new ATOM 0 HA THR A 5 9.399 -1.017 -1.788 1.00 0.00 H new ATOM 0 HB THR A 5 10.953 -2.588 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.195 -2.725 0.989 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.060 -1.792 -0.611 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.211 -0.515 -1.513 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.136 -0.549 0.265 1.00 0.00 H new ATOM 59 N ILE A 6 7.562 -2.424 -1.041 1.00 0.00 N ATOM 60 CA ILE A 6 6.397 -3.208 -0.668 1.00 0.00 C ATOM 61 C ILE A 6 6.769 -4.613 -0.221 1.00 0.00 C ATOM 62 O ILE A 6 7.821 -5.143 -0.585 1.00 0.00 O ATOM 63 CB ILE A 6 5.388 -3.299 -1.824 1.00 0.00 C ATOM 64 CG1 ILE A 6 4.048 -3.846 -1.332 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.936 -4.150 -2.957 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.405 -2.998 -0.254 1.00 0.00 C ATOM 0 H ILE A 6 7.600 -2.184 -2.032 1.00 0.00 H new ATOM 0 HA ILE A 6 5.939 -2.687 0.172 1.00 0.00 H new ATOM 0 HB ILE A 6 5.223 -2.293 -2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.364 -3.923 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.196 -4.855 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.203 -4.199 -3.763 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.858 -3.707 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.140 -5.156 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.458 -3.447 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.069 -2.941 0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.224 -1.995 -0.640 1.00 0.00 H new ATOM 78 N LYS A 7 5.871 -5.181 0.578 1.00 0.00 N ATOM 79 CA LYS A 7 6.005 -6.526 1.160 1.00 0.00 C ATOM 80 C LYS A 7 6.557 -6.413 2.571 1.00 0.00 C ATOM 81 O LYS A 7 5.793 -6.444 3.534 1.00 0.00 O ATOM 82 CB LYS A 7 6.879 -7.454 0.317 1.00 0.00 C ATOM 83 CG LYS A 7 6.896 -8.889 0.820 1.00 0.00 C ATOM 84 CD LYS A 7 5.935 -9.767 0.033 1.00 0.00 C ATOM 85 CE LYS A 7 4.518 -9.668 0.574 1.00 0.00 C ATOM 86 NZ LYS A 7 3.632 -10.723 0.011 1.00 0.00 N ATOM 0 H LYS A 7 5.006 -4.713 0.850 1.00 0.00 H new ATOM 0 HA LYS A 7 5.012 -6.974 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.521 -7.442 -0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.899 -7.069 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.906 -9.291 0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.627 -8.909 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.946 -9.471 -1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.270 -10.803 0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.538 -9.753 1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.108 -8.686 0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.675 -10.620 0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.592 -10.627 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.009 -11.661 0.257 1.00 0.00 H new ATOM 100 N THR A 8 7.872 -6.222 2.705 1.00 0.00 N ATOM 101 CA THR A 8 8.454 -6.038 4.030 1.00 0.00 C ATOM 102 C THR A 8 7.665 -4.925 4.698 1.00 0.00 C ATOM 103 O THR A 8 7.219 -5.037 5.839 1.00 0.00 O ATOM 104 CB THR A 8 9.936 -5.671 3.936 1.00 0.00 C ATOM 105 OG1 THR A 8 10.101 -4.413 3.304 1.00 0.00 O ATOM 106 CG2 THR A 8 10.755 -6.683 3.165 1.00 0.00 C ATOM 0 H THR A 8 8.537 -6.192 1.932 1.00 0.00 H new ATOM 0 HA THR A 8 8.399 -6.961 4.608 1.00 0.00 H new ATOM 0 HB THR A 8 10.294 -5.647 4.965 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.055 -4.195 3.254 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.796 -6.362 3.136 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.688 -7.654 3.655 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.372 -6.762 2.148 1.00 0.00 H new ATOM 114 N LEU A 9 7.436 -3.882 3.907 1.00 0.00 N ATOM 115 CA LEU A 9 6.628 -2.751 4.309 1.00 0.00 C ATOM 116 C LEU A 9 5.174 -3.201 4.369 1.00 0.00 C ATOM 117 O LEU A 9 4.458 -2.913 5.324 1.00 0.00 O ATOM 118 CB LEU A 9 6.795 -1.578 3.341 1.00 0.00 C ATOM 119 CG LEU A 9 6.808 -0.195 3.996 1.00 0.00 C ATOM 120 CD1 LEU A 9 5.464 0.105 4.642 1.00 0.00 C ATOM 121 CD2 LEU A 9 7.927 -0.101 5.022 1.00 0.00 C ATOM 0 H LEU A 9 7.812 -3.803 2.962 1.00 0.00 H new ATOM 0 HA LEU A 9 6.951 -2.402 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.726 -1.711 2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.986 -1.610 2.612 1.00 0.00 H new ATOM 0 HG LEU A 9 6.989 0.550 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.494 1.093 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.682 0.082 3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.252 -0.644 5.405 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.921 0.889 5.477 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.778 -0.856 5.794 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.886 -0.269 4.531 1.00 0.00 H new ATOM 133 N ALA A 10 4.744 -3.922 3.324 1.00 0.00 N ATOM 134 CA ALA A 10 3.370 -4.415 3.247 1.00 0.00 C ATOM 135 C ALA A 10 2.971 -5.034 4.579 1.00 0.00 C ATOM 136 O ALA A 10 1.934 -4.702 5.152 1.00 0.00 O ATOM 137 CB ALA A 10 3.233 -5.461 2.151 1.00 0.00 C ATOM 0 H ALA A 10 5.328 -4.174 2.526 1.00 0.00 H new ATOM 0 HA ALA A 10 2.717 -3.573 3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.202 -5.814 2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.502 -5.020 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.896 -6.300 2.364 1.00 0.00 H new ATOM 143 N ALA A 11 3.832 -5.910 5.078 1.00 0.00 N ATOM 144 CA ALA A 11 3.613 -6.560 6.358 1.00 0.00 C ATOM 145 C ALA A 11 3.662 -5.533 7.482 1.00 0.00 C ATOM 146 O ALA A 11 2.785 -5.503 8.345 1.00 0.00 O ATOM 147 CB ALA A 11 4.650 -7.650 6.584 1.00 0.00 C ATOM 0 H ALA A 11 4.695 -6.187 4.610 1.00 0.00 H new ATOM 0 HA ALA A 11 2.626 -7.023 6.352 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.472 -8.127 7.548 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.575 -8.394 5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.647 -7.211 6.576 1.00 0.00 H new ATOM 153 N GLU A 12 4.709 -4.700 7.465 1.00 0.00 N ATOM 154 CA GLU A 12 4.905 -3.662 8.482 1.00 0.00 C ATOM 155 C GLU A 12 3.577 -3.123 9.006 1.00 0.00 C ATOM 156 O GLU A 12 3.314 -3.197 10.205 1.00 0.00 O ATOM 157 CB GLU A 12 5.759 -2.514 7.939 1.00 0.00 C ATOM 158 CG GLU A 12 7.247 -2.825 7.913 1.00 0.00 C ATOM 159 CD GLU A 12 7.940 -2.467 9.212 1.00 0.00 C ATOM 160 OE1 GLU A 12 7.622 -1.401 9.780 1.00 0.00 O ATOM 161 OE2 GLU A 12 8.800 -3.252 9.662 1.00 0.00 O ATOM 0 H GLU A 12 5.438 -4.726 6.752 1.00 0.00 H new ATOM 0 HA GLU A 12 5.431 -4.129 9.314 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.429 -2.272 6.929 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.592 -1.627 8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.389 -3.887 7.710 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.714 -2.279 7.094 1.00 0.00 H new ATOM 168 N ARG A 13 2.729 -2.591 8.121 1.00 0.00 N ATOM 169 CA ARG A 13 1.446 -2.079 8.569 1.00 0.00 C ATOM 170 C ARG A 13 0.560 -3.220 9.026 1.00 0.00 C ATOM 171 O ARG A 13 -0.031 -3.183 10.104 1.00 0.00 O ATOM 172 CB ARG A 13 0.766 -1.270 7.470 1.00 0.00 C ATOM 173 CG ARG A 13 1.087 0.221 7.524 1.00 0.00 C ATOM 174 CD ARG A 13 2.571 0.475 7.745 1.00 0.00 C ATOM 175 NE ARG A 13 2.872 0.794 9.139 1.00 0.00 N ATOM 176 CZ ARG A 13 2.679 1.993 9.684 1.00 0.00 C ATOM 177 NH1 ARG A 13 2.181 2.987 8.957 1.00 0.00 N ATOM 178 NH2 ARG A 13 2.983 2.200 10.958 1.00 0.00 N ATOM 0 H ARG A 13 2.906 -2.508 7.120 1.00 0.00 H new ATOM 0 HA ARG A 13 1.617 -1.412 9.414 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.069 -1.664 6.500 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.313 -1.404 7.546 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.773 0.694 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.516 0.686 8.327 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.138 -0.406 7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.897 1.296 7.107 1.00 0.00 H new ATOM 0 HE ARG A 13 3.252 0.054 9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.945 2.833 7.977 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.035 3.904 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.365 1.440 11.521 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.835 3.119 11.375 1.00 0.00 H new ATOM 192 N GLN A 14 0.488 -4.228 8.180 1.00 0.00 N ATOM 193 CA GLN A 14 -0.310 -5.432 8.431 1.00 0.00 C ATOM 194 C GLN A 14 -1.751 -5.243 7.972 1.00 0.00 C ATOM 195 O GLN A 14 -2.403 -6.192 7.538 1.00 0.00 O ATOM 196 CB GLN A 14 -0.279 -5.815 9.915 1.00 0.00 C ATOM 197 CG GLN A 14 -0.603 -7.278 10.175 1.00 0.00 C ATOM 198 CD GLN A 14 0.640 -8.141 10.277 1.00 0.00 C ATOM 199 OE1 GLN A 14 1.098 -8.711 9.287 1.00 0.00 O ATOM 200 NE2 GLN A 14 1.192 -8.242 11.481 1.00 0.00 N ATOM 0 H GLN A 14 0.983 -4.244 7.288 1.00 0.00 H new ATOM 0 HA GLN A 14 0.134 -6.243 7.853 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.709 -5.594 10.318 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.991 -5.192 10.457 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.175 -7.361 11.099 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.237 -7.654 9.372 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.779 -7.752 12.274 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.029 -8.810 11.612 1.00 0.00 H new ATOM 209 N THR A 15 -2.240 -4.012 8.063 1.00 0.00 N ATOM 210 CA THR A 15 -3.599 -3.698 7.650 1.00 0.00 C ATOM 211 C THR A 15 -3.645 -2.369 6.904 1.00 0.00 C ATOM 212 O THR A 15 -4.710 -1.771 6.751 1.00 0.00 O ATOM 213 CB THR A 15 -4.525 -3.643 8.867 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.990 -2.793 9.865 1.00 0.00 O ATOM 215 CG2 THR A 15 -4.766 -4.997 9.497 1.00 0.00 C ATOM 0 H THR A 15 -1.713 -3.215 8.420 1.00 0.00 H new ATOM 0 HA THR A 15 -3.939 -4.486 6.978 1.00 0.00 H new ATOM 0 HB THR A 15 -5.474 -3.262 8.491 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.597 -2.769 10.634 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.430 -4.886 10.354 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.225 -5.662 8.765 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.817 -5.419 9.826 1.00 0.00 H new ATOM 223 N SER A 16 -2.485 -1.906 6.440 1.00 0.00 N ATOM 224 CA SER A 16 -2.415 -0.647 5.713 1.00 0.00 C ATOM 225 C SER A 16 -1.656 -0.800 4.394 1.00 0.00 C ATOM 226 O SER A 16 -2.272 -1.029 3.353 1.00 0.00 O ATOM 227 CB SER A 16 -1.783 0.447 6.578 1.00 0.00 C ATOM 228 OG SER A 16 -2.747 1.413 6.956 1.00 0.00 O ATOM 0 H SER A 16 -1.590 -2.382 6.555 1.00 0.00 H new ATOM 0 HA SER A 16 -3.436 -0.350 5.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.340 0.001 7.469 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.975 0.930 6.028 1.00 0.00 H new ATOM 0 HG SER A 16 -2.813 1.444 7.933 1.00 0.00 H new ATOM 234 N VAL A 17 -0.329 -0.634 4.413 1.00 0.00 N ATOM 235 CA VAL A 17 0.442 -0.718 3.195 1.00 0.00 C ATOM 236 C VAL A 17 0.217 -2.014 2.406 1.00 0.00 C ATOM 237 O VAL A 17 -0.076 -1.929 1.228 1.00 0.00 O ATOM 238 CB VAL A 17 1.937 -0.435 3.424 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.458 -1.172 4.641 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.765 -0.776 2.191 1.00 0.00 C ATOM 0 H VAL A 17 0.217 -0.443 5.254 1.00 0.00 H new ATOM 0 HA VAL A 17 0.056 0.081 2.562 1.00 0.00 H new ATOM 0 HB VAL A 17 2.038 0.634 3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.517 -0.951 4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.906 -0.851 5.524 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.327 -2.245 4.501 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.816 -0.564 2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.647 -1.833 1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.426 -0.175 1.347 1.00 0.00 H new ATOM 250 N GLU A 18 0.314 -3.209 2.987 1.00 0.00 N ATOM 251 CA GLU A 18 0.059 -4.418 2.177 1.00 0.00 C ATOM 252 C GLU A 18 -1.256 -4.222 1.406 1.00 0.00 C ATOM 253 O GLU A 18 -1.322 -4.279 0.169 1.00 0.00 O ATOM 254 CB GLU A 18 -0.044 -5.657 3.070 1.00 0.00 C ATOM 255 CG GLU A 18 -0.389 -6.928 2.310 1.00 0.00 C ATOM 256 CD GLU A 18 -1.584 -7.654 2.897 1.00 0.00 C ATOM 257 OE1 GLU A 18 -1.424 -8.306 3.950 1.00 0.00 O ATOM 258 OE2 GLU A 18 -2.680 -7.568 2.304 1.00 0.00 O ATOM 0 H GLU A 18 0.554 -3.373 3.965 1.00 0.00 H new ATOM 0 HA GLU A 18 0.886 -4.568 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.904 -5.800 3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.803 -5.483 3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.595 -6.679 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.474 -7.594 2.314 1.00 0.00 H new ATOM 265 N ARG A 19 -2.285 -3.915 2.169 1.00 0.00 N ATOM 266 CA ARG A 19 -3.586 -3.625 1.616 1.00 0.00 C ATOM 267 C ARG A 19 -3.444 -2.572 0.532 1.00 0.00 C ATOM 268 O ARG A 19 -4.011 -2.676 -0.558 1.00 0.00 O ATOM 269 CB ARG A 19 -4.541 -3.165 2.718 1.00 0.00 C ATOM 270 CG ARG A 19 -5.997 -3.511 2.450 1.00 0.00 C ATOM 271 CD ARG A 19 -6.423 -4.756 3.212 1.00 0.00 C ATOM 272 NE ARG A 19 -6.411 -4.544 4.657 1.00 0.00 N ATOM 273 CZ ARG A 19 -7.067 -5.310 5.525 1.00 0.00 C ATOM 274 NH1 ARG A 19 -7.787 -6.342 5.099 1.00 0.00 N ATOM 275 NH2 ARG A 19 -7.004 -5.046 6.822 1.00 0.00 N ATOM 0 H ARG A 19 -2.240 -3.860 3.187 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.007 -4.527 1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.237 -3.618 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.450 -2.086 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.630 -2.672 2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.144 -3.669 1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.424 -5.049 2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.756 -5.581 2.961 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.867 -3.762 5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.839 -6.551 4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.288 -6.926 5.769 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.453 -4.255 7.155 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.507 -5.633 7.487 1.00 0.00 H new ATOM 289 N LEU A 20 -2.682 -1.547 0.867 1.00 0.00 N ATOM 290 CA LEU A 20 -2.443 -0.442 -0.040 1.00 0.00 C ATOM 291 C LEU A 20 -1.909 -0.925 -1.386 1.00 0.00 C ATOM 292 O LEU A 20 -2.426 -0.529 -2.412 1.00 0.00 O ATOM 293 CB LEU A 20 -1.554 0.644 0.614 1.00 0.00 C ATOM 294 CG LEU A 20 -0.033 0.594 0.383 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.318 0.733 -1.093 1.00 0.00 C ATOM 296 CD2 LEU A 20 0.629 1.705 1.180 1.00 0.00 C ATOM 0 H LEU A 20 -2.215 -1.458 1.769 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.401 0.034 -0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.909 1.614 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.726 0.608 1.690 1.00 0.00 H new ATOM 0 HG LEU A 20 0.333 -0.377 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.400 0.693 -1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.141 -0.081 -1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.054 1.687 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.707 1.675 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.241 2.669 0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.415 1.569 2.240 1.00 0.00 H new ATOM 308 N VAL A 21 -0.895 -1.777 -1.410 1.00 0.00 N ATOM 309 CA VAL A 21 -0.359 -2.257 -2.672 1.00 0.00 C ATOM 310 C VAL A 21 -1.461 -2.762 -3.589 1.00 0.00 C ATOM 311 O VAL A 21 -1.474 -2.421 -4.772 1.00 0.00 O ATOM 312 CB VAL A 21 0.748 -3.332 -2.519 1.00 0.00 C ATOM 313 CG1 VAL A 21 0.249 -4.583 -1.814 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.317 -3.689 -3.882 1.00 0.00 C ATOM 0 H VAL A 21 -0.432 -2.146 -0.579 1.00 0.00 H new ATOM 0 HA VAL A 21 0.116 -1.388 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 21 1.532 -2.904 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.063 -5.304 -1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.106 -4.322 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.568 -5.022 -2.386 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.094 -4.445 -3.765 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.522 -4.081 -4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.744 -2.798 -4.343 1.00 0.00 H new ATOM 324 N GLN A 22 -2.376 -3.582 -3.081 1.00 0.00 N ATOM 325 CA GLN A 22 -3.443 -4.102 -3.957 1.00 0.00 C ATOM 326 C GLN A 22 -4.364 -3.011 -4.522 1.00 0.00 C ATOM 327 O GLN A 22 -4.333 -2.716 -5.730 1.00 0.00 O ATOM 328 CB GLN A 22 -4.266 -5.202 -3.267 1.00 0.00 C ATOM 329 CG GLN A 22 -4.500 -4.990 -1.779 1.00 0.00 C ATOM 330 CD GLN A 22 -5.061 -6.223 -1.099 1.00 0.00 C ATOM 331 OE1 GLN A 22 -4.465 -6.753 -0.161 1.00 0.00 O ATOM 332 NE2 GLN A 22 -6.212 -6.688 -1.570 1.00 0.00 N ATOM 0 H GLN A 22 -2.411 -3.896 -2.111 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.923 -4.541 -4.809 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.233 -5.278 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.759 -6.157 -3.408 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.560 -4.712 -1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.188 -4.156 -1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.672 -6.217 -2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.637 -7.516 -1.152 1.00 0.00 H new ATOM 341 N GLN A 23 -5.183 -2.416 -3.672 1.00 0.00 N ATOM 342 CA GLN A 23 -6.106 -1.379 -4.127 1.00 0.00 C ATOM 343 C GLN A 23 -5.368 -0.337 -4.966 1.00 0.00 C ATOM 344 O GLN A 23 -5.796 0.030 -6.061 1.00 0.00 O ATOM 345 CB GLN A 23 -6.781 -0.715 -2.924 1.00 0.00 C ATOM 346 CG GLN A 23 -8.062 -1.407 -2.480 1.00 0.00 C ATOM 347 CD GLN A 23 -9.037 -1.632 -3.621 1.00 0.00 C ATOM 348 OE1 GLN A 23 -8.985 -0.945 -4.640 1.00 0.00 O ATOM 349 NE2 GLN A 23 -9.932 -2.599 -3.454 1.00 0.00 N ATOM 0 H GLN A 23 -5.232 -2.626 -2.675 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.872 -1.840 -4.750 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.080 -0.698 -2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.006 0.322 -3.172 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.813 -2.367 -2.027 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.545 -0.807 -1.709 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.939 -3.144 -2.592 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.613 -2.796 -4.188 1.00 0.00 H new ATOM 358 N PHE A 24 -4.258 0.120 -4.422 1.00 0.00 N ATOM 359 CA PHE A 24 -3.399 1.117 -5.037 1.00 0.00 C ATOM 360 C PHE A 24 -2.998 0.755 -6.446 1.00 0.00 C ATOM 361 O PHE A 24 -3.061 1.598 -7.338 1.00 0.00 O ATOM 362 CB PHE A 24 -2.228 1.449 -4.135 1.00 0.00 C ATOM 363 CG PHE A 24 -2.731 2.312 -3.029 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.685 1.819 -2.157 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.349 3.633 -2.920 1.00 0.00 C ATOM 366 CE1 PHE A 24 -4.232 2.616 -1.191 1.00 0.00 C ATOM 367 CE2 PHE A 24 -2.914 4.443 -1.966 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.856 3.929 -1.095 1.00 0.00 C ATOM 0 H PHE A 24 -3.918 -0.199 -3.515 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.979 2.033 -5.147 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.784 0.537 -3.735 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.448 1.964 -4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.002 0.790 -2.241 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.601 4.033 -3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.960 2.211 -0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.623 5.481 -1.896 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.295 4.563 -0.339 1.00 0.00 H new ATOM 378 N ALA A 25 -2.617 -0.493 -6.669 1.00 0.00 N ATOM 379 CA ALA A 25 -2.270 -0.912 -8.010 1.00 0.00 C ATOM 380 C ALA A 25 -3.365 -0.356 -8.890 1.00 0.00 C ATOM 381 O ALA A 25 -3.109 0.312 -9.891 1.00 0.00 O ATOM 382 CB ALA A 25 -2.197 -2.429 -8.109 1.00 0.00 C ATOM 0 H ALA A 25 -2.542 -1.216 -5.954 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.287 -0.548 -8.309 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.934 -2.715 -9.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.439 -2.802 -7.420 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.165 -2.858 -7.850 1.00 0.00 H new ATOM 388 N ASP A 26 -4.597 -0.561 -8.436 1.00 0.00 N ATOM 389 CA ASP A 26 -5.749 0.011 -9.117 1.00 0.00 C ATOM 390 C ASP A 26 -5.637 1.548 -9.080 1.00 0.00 C ATOM 391 O ASP A 26 -5.775 2.217 -10.103 1.00 0.00 O ATOM 392 CB ASP A 26 -7.051 -0.443 -8.452 1.00 0.00 C ATOM 393 CG ASP A 26 -8.194 -0.561 -9.442 1.00 0.00 C ATOM 394 OD1 ASP A 26 -7.950 -1.015 -10.580 1.00 0.00 O ATOM 395 OD2 ASP A 26 -9.333 -0.198 -9.080 1.00 0.00 O ATOM 0 H ASP A 26 -4.821 -1.113 -7.608 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.764 -0.332 -10.151 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.892 -1.407 -7.968 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.323 0.266 -7.670 1.00 0.00 H new ATOM 400 N ALA A 27 -5.368 2.092 -7.878 1.00 0.00 N ATOM 401 CA ALA A 27 -5.212 3.546 -7.671 1.00 0.00 C ATOM 402 C ALA A 27 -4.420 4.205 -8.804 1.00 0.00 C ATOM 403 O ALA A 27 -4.987 4.860 -9.678 1.00 0.00 O ATOM 404 CB ALA A 27 -4.515 3.836 -6.350 1.00 0.00 C ATOM 0 H ALA A 27 -5.253 1.541 -7.027 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.218 3.966 -7.657 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.412 4.914 -6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.105 3.427 -5.530 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.527 3.375 -6.351 1.00 0.00 H new ATOM 410 N GLY A 28 -3.096 4.025 -8.768 1.00 0.00 N ATOM 411 CA GLY A 28 -2.223 4.607 -9.782 1.00 0.00 C ATOM 412 C GLY A 28 -0.785 4.795 -9.299 1.00 0.00 C ATOM 413 O GLY A 28 0.016 5.450 -9.964 1.00 0.00 O ATOM 0 H GLY A 28 -2.612 3.484 -8.051 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.223 3.966 -10.664 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.626 5.572 -10.089 1.00 0.00 H new ATOM 417 N ILE A 29 -0.463 4.215 -8.143 1.00 0.00 N ATOM 418 CA ILE A 29 0.867 4.300 -7.556 1.00 0.00 C ATOM 419 C ILE A 29 1.631 3.003 -7.790 1.00 0.00 C ATOM 420 O ILE A 29 1.115 2.086 -8.430 1.00 0.00 O ATOM 421 CB ILE A 29 0.813 4.605 -6.052 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.119 3.476 -5.300 1.00 0.00 C ATOM 423 CG2 ILE A 29 0.105 5.928 -5.804 1.00 0.00 C ATOM 424 CD1 ILE A 29 0.675 3.243 -3.911 1.00 0.00 C ATOM 0 H ILE A 29 -1.123 3.671 -7.587 1.00 0.00 H new ATOM 0 HA ILE A 29 1.385 5.124 -8.046 1.00 0.00 H new ATOM 0 HB ILE A 29 1.834 4.685 -5.680 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.945 3.701 -5.224 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.209 2.556 -5.878 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.075 6.130 -4.733 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.644 6.729 -6.309 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.912 5.875 -6.192 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.134 2.425 -3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.732 2.986 -3.981 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.560 4.149 -3.316 1.00 0.00 H new ATOM 436 N ARG A 30 2.872 2.930 -7.316 1.00 0.00 N ATOM 437 CA ARG A 30 3.668 1.729 -7.523 1.00 0.00 C ATOM 438 C ARG A 30 3.105 0.576 -6.699 1.00 0.00 C ATOM 439 O ARG A 30 2.986 0.670 -5.480 1.00 0.00 O ATOM 440 CB ARG A 30 5.129 1.986 -7.147 1.00 0.00 C ATOM 441 CG ARG A 30 5.776 3.103 -7.950 1.00 0.00 C ATOM 442 CD ARG A 30 7.283 2.920 -8.047 1.00 0.00 C ATOM 443 NE ARG A 30 7.772 3.125 -9.408 1.00 0.00 N ATOM 444 CZ ARG A 30 7.714 4.290 -10.050 1.00 0.00 C ATOM 445 NH1 ARG A 30 7.189 5.356 -9.458 1.00 0.00 N ATOM 446 NH2 ARG A 30 8.181 4.390 -11.286 1.00 0.00 N ATOM 0 H ARG A 30 3.339 3.673 -6.796 1.00 0.00 H new ATOM 0 HA ARG A 30 3.624 1.460 -8.578 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.185 2.233 -6.087 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.700 1.068 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.346 3.128 -8.951 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.554 4.063 -7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.777 3.621 -7.375 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.549 1.917 -7.713 1.00 0.00 H new ATOM 0 HE ARG A 30 8.182 2.328 -9.895 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.828 5.285 -8.507 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.147 6.246 -9.954 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.585 3.574 -11.746 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.136 5.283 -11.777 1.00 0.00 H new ATOM 460 N LYS A 31 2.789 -0.509 -7.392 1.00 0.00 N ATOM 461 CA LYS A 31 2.238 -1.717 -6.785 1.00 0.00 C ATOM 462 C LYS A 31 3.080 -2.934 -7.159 1.00 0.00 C ATOM 463 O LYS A 31 3.254 -3.244 -8.334 1.00 0.00 O ATOM 464 CB LYS A 31 0.804 -1.931 -7.268 1.00 0.00 C ATOM 465 CG LYS A 31 0.713 -2.242 -8.757 1.00 0.00 C ATOM 466 CD LYS A 31 0.549 -3.733 -9.009 1.00 0.00 C ATOM 467 CE LYS A 31 0.700 -4.067 -10.484 1.00 0.00 C ATOM 468 NZ LYS A 31 -0.068 -3.128 -11.348 1.00 0.00 N ATOM 0 H LYS A 31 2.909 -0.578 -8.403 1.00 0.00 H new ATOM 0 HA LYS A 31 2.248 -1.595 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.356 -2.749 -6.704 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.218 -1.037 -7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.130 -1.704 -9.191 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.612 -1.884 -9.260 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.291 -4.285 -8.432 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.431 -4.057 -8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.754 -4.032 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.358 -5.086 -10.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.065 -3.476 -12.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.048 -3.065 -11.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.372 -2.186 -11.314 1.00 0.00 H new ATOM 482 N SER A 32 3.574 -3.639 -6.159 1.00 0.00 N ATOM 483 CA SER A 32 4.380 -4.819 -6.397 1.00 0.00 C ATOM 484 C SER A 32 4.206 -5.848 -5.288 1.00 0.00 C ATOM 485 O SER A 32 3.505 -5.619 -4.305 1.00 0.00 O ATOM 486 CB SER A 32 5.849 -4.430 -6.525 1.00 0.00 C ATOM 487 OG SER A 32 5.991 -3.164 -7.145 1.00 0.00 O ATOM 0 H SER A 32 3.431 -3.414 -5.174 1.00 0.00 H new ATOM 0 HA SER A 32 4.043 -5.273 -7.329 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.310 -4.408 -5.537 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.378 -5.184 -7.107 1.00 0.00 H new ATOM 0 HG SER A 32 6.017 -2.465 -6.459 1.00 0.00 H new ATOM 493 N ALA A 33 4.866 -6.977 -5.460 1.00 0.00 N ATOM 494 CA ALA A 33 4.850 -8.045 -4.476 1.00 0.00 C ATOM 495 C ALA A 33 6.285 -8.232 -4.020 1.00 0.00 C ATOM 496 O ALA A 33 7.050 -8.956 -4.657 1.00 0.00 O ATOM 497 CB ALA A 33 4.288 -9.329 -5.069 1.00 0.00 C ATOM 0 H ALA A 33 5.429 -7.181 -6.286 1.00 0.00 H new ATOM 0 HA ALA A 33 4.205 -7.791 -3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.288 -10.111 -4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.268 -9.156 -5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.905 -9.641 -5.912 1.00 0.00 H new ATOM 503 N ASP A 34 6.681 -7.522 -2.962 1.00 0.00 N ATOM 504 CA ASP A 34 8.069 -7.582 -2.514 1.00 0.00 C ATOM 505 C ASP A 34 8.940 -6.890 -3.558 1.00 0.00 C ATOM 506 O ASP A 34 9.739 -7.526 -4.246 1.00 0.00 O ATOM 507 CB ASP A 34 8.525 -9.029 -2.309 1.00 0.00 C ATOM 508 CG ASP A 34 9.834 -9.119 -1.548 1.00 0.00 C ATOM 509 OD1 ASP A 34 10.882 -8.760 -2.124 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.811 -9.548 -0.376 1.00 0.00 O ATOM 0 H ASP A 34 6.075 -6.913 -2.412 1.00 0.00 H new ATOM 0 HA ASP A 34 8.161 -7.077 -1.553 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.754 -9.577 -1.767 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.638 -9.513 -3.279 1.00 0.00 H new ATOM 515 N ASP A 35 8.759 -5.575 -3.673 1.00 0.00 N ATOM 516 CA ASP A 35 9.504 -4.768 -4.640 1.00 0.00 C ATOM 517 C ASP A 35 9.306 -3.272 -4.364 1.00 0.00 C ATOM 518 O ASP A 35 9.744 -2.787 -3.318 1.00 0.00 O ATOM 519 CB ASP A 35 9.099 -5.128 -6.072 1.00 0.00 C ATOM 520 CG ASP A 35 9.990 -4.471 -7.109 1.00 0.00 C ATOM 521 OD1 ASP A 35 10.578 -3.413 -6.801 1.00 0.00 O ATOM 522 OD2 ASP A 35 10.100 -5.016 -8.228 1.00 0.00 O ATOM 0 H ASP A 35 8.099 -5.043 -3.105 1.00 0.00 H new ATOM 0 HA ASP A 35 10.565 -4.990 -4.529 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.139 -6.210 -6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.066 -4.825 -6.241 1.00 0.00 H new ATOM 527 N SER A 36 8.647 -2.514 -5.254 1.00 0.00 N ATOM 528 CA SER A 36 8.467 -1.079 -4.992 1.00 0.00 C ATOM 529 C SER A 36 7.014 -0.578 -5.099 1.00 0.00 C ATOM 530 O SER A 36 6.374 -0.656 -6.147 1.00 0.00 O ATOM 531 CB SER A 36 9.360 -0.263 -5.926 1.00 0.00 C ATOM 532 OG SER A 36 10.526 -0.987 -6.278 1.00 0.00 O ATOM 0 H SER A 36 8.244 -2.853 -6.128 1.00 0.00 H new ATOM 0 HA SER A 36 8.754 -0.937 -3.950 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.805 -0.000 -6.827 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.641 0.672 -5.441 1.00 0.00 H new ATOM 0 HG SER A 36 10.280 -1.747 -6.845 1.00 0.00 H new ATOM 538 N VAL A 37 6.550 -0.021 -3.979 1.00 0.00 N ATOM 539 CA VAL A 37 5.222 0.565 -3.814 1.00 0.00 C ATOM 540 C VAL A 37 5.322 1.770 -2.870 1.00 0.00 C ATOM 541 O VAL A 37 6.390 2.032 -2.320 1.00 0.00 O ATOM 542 CB VAL A 37 4.269 -0.483 -3.212 1.00 0.00 C ATOM 543 CG1 VAL A 37 2.923 0.099 -2.793 1.00 0.00 C ATOM 544 CG2 VAL A 37 4.078 -1.617 -4.189 1.00 0.00 C ATOM 0 H VAL A 37 7.112 0.036 -3.130 1.00 0.00 H new ATOM 0 HA VAL A 37 4.837 0.886 -4.782 1.00 0.00 H new ATOM 0 HB VAL A 37 4.735 -0.855 -2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.298 -0.691 -2.377 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.079 0.872 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.428 0.533 -3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.403 -2.357 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.652 -1.231 -5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 37 5.041 -2.083 -4.399 1.00 0.00 H new ATOM 554 N SER A 38 4.227 2.499 -2.661 1.00 0.00 N ATOM 555 CA SER A 38 4.255 3.632 -1.752 1.00 0.00 C ATOM 556 C SER A 38 3.669 3.213 -0.399 1.00 0.00 C ATOM 557 O SER A 38 2.543 2.736 -0.340 1.00 0.00 O ATOM 558 CB SER A 38 3.455 4.801 -2.330 1.00 0.00 C ATOM 559 OG SER A 38 3.737 6.004 -1.636 1.00 0.00 O ATOM 0 H SER A 38 3.325 2.326 -3.104 1.00 0.00 H new ATOM 0 HA SER A 38 5.287 3.955 -1.617 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.694 4.922 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.389 4.583 -2.267 1.00 0.00 H new ATOM 0 HG SER A 38 3.253 6.011 -0.784 1.00 0.00 H new ATOM 565 N ALA A 39 4.432 3.382 0.681 1.00 0.00 N ATOM 566 CA ALA A 39 3.974 3.011 2.013 1.00 0.00 C ATOM 567 C ALA A 39 3.198 4.149 2.655 1.00 0.00 C ATOM 568 O ALA A 39 3.384 5.315 2.307 1.00 0.00 O ATOM 569 CB ALA A 39 5.157 2.619 2.885 1.00 0.00 C ATOM 0 H ALA A 39 5.373 3.775 0.655 1.00 0.00 H new ATOM 0 HA ALA A 39 3.306 2.155 1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.802 2.344 3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.674 1.771 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.844 3.461 2.966 1.00 0.00 H new ATOM 575 N GLN A 40 2.312 3.804 3.584 1.00 0.00 N ATOM 576 CA GLN A 40 1.490 4.800 4.261 1.00 0.00 C ATOM 577 C GLN A 40 0.428 5.342 3.316 1.00 0.00 C ATOM 578 O GLN A 40 -0.320 6.255 3.666 1.00 0.00 O ATOM 579 CB GLN A 40 2.357 5.944 4.796 1.00 0.00 C ATOM 580 CG GLN A 40 1.992 6.371 6.208 1.00 0.00 C ATOM 581 CD GLN A 40 2.740 7.614 6.653 1.00 0.00 C ATOM 582 OE1 GLN A 40 3.909 7.546 7.032 1.00 0.00 O ATOM 583 NE2 GLN A 40 2.067 8.757 6.609 1.00 0.00 N ATOM 0 H GLN A 40 2.145 2.844 3.885 1.00 0.00 H new ATOM 0 HA GLN A 40 0.995 4.319 5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.403 5.637 4.777 1.00 0.00 H new ATOM 0 HB3 GLN A 40 2.264 6.802 4.130 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.920 6.558 6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.208 5.555 6.898 1.00 0.00 H new ATOM 0 HE21 GLN A 40 1.099 8.767 6.288 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.518 9.626 6.896 1.00 0.00 H new ATOM 592 N GLU A 41 0.354 4.765 2.119 1.00 0.00 N ATOM 593 CA GLU A 41 -0.626 5.184 1.141 1.00 0.00 C ATOM 594 C GLU A 41 -2.019 4.736 1.564 1.00 0.00 C ATOM 595 O GLU A 41 -3.015 5.261 1.071 1.00 0.00 O ATOM 596 CB GLU A 41 -0.276 4.641 -0.247 1.00 0.00 C ATOM 597 CG GLU A 41 -0.270 5.709 -1.326 1.00 0.00 C ATOM 598 CD GLU A 41 1.036 6.475 -1.381 1.00 0.00 C ATOM 599 OE1 GLU A 41 1.702 6.589 -0.330 1.00 0.00 O ATOM 600 OE2 GLU A 41 1.395 6.959 -2.475 1.00 0.00 O ATOM 0 H GLU A 41 0.964 4.008 1.811 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.616 6.273 1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.706 4.169 -0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.993 3.865 -0.517 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.455 5.243 -2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.088 6.406 -1.146 1.00 0.00 H new ATOM 607 N LYS A 42 -2.077 3.769 2.491 1.00 0.00 N ATOM 608 CA LYS A 42 -3.352 3.246 3.000 1.00 0.00 C ATOM 609 C LYS A 42 -4.456 4.311 3.010 1.00 0.00 C ATOM 610 O LYS A 42 -5.617 4.008 2.736 1.00 0.00 O ATOM 611 CB LYS A 42 -3.162 2.689 4.412 1.00 0.00 C ATOM 612 CG LYS A 42 -2.744 3.742 5.427 1.00 0.00 C ATOM 613 CD LYS A 42 -3.930 4.234 6.243 1.00 0.00 C ATOM 614 CE LYS A 42 -3.608 4.275 7.728 1.00 0.00 C ATOM 615 NZ LYS A 42 -4.759 3.826 8.559 1.00 0.00 N ATOM 0 H LYS A 42 -1.253 3.333 2.904 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.668 2.451 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -4.093 2.228 4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.409 1.902 4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.990 3.326 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.283 4.584 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.217 5.229 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.786 3.580 6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.745 3.640 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.330 5.290 8.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.499 3.869 9.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.575 4.447 8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.008 2.848 8.307 1.00 0.00 H new ATOM 629 N GLN A 43 -4.089 5.559 3.321 1.00 0.00 N ATOM 630 CA GLN A 43 -5.057 6.661 3.353 1.00 0.00 C ATOM 631 C GLN A 43 -5.955 6.625 2.119 1.00 0.00 C ATOM 632 O GLN A 43 -7.176 6.755 2.216 1.00 0.00 O ATOM 633 CB GLN A 43 -4.333 8.008 3.426 1.00 0.00 C ATOM 634 CG GLN A 43 -3.610 8.243 4.741 1.00 0.00 C ATOM 635 CD GLN A 43 -2.641 9.407 4.673 1.00 0.00 C ATOM 636 OE1 GLN A 43 -1.540 9.282 4.136 1.00 0.00 O ATOM 637 NE2 GLN A 43 -3.046 10.549 5.217 1.00 0.00 N ATOM 0 H GLN A 43 -3.134 5.831 3.553 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.676 6.542 4.242 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.613 8.068 2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.057 8.808 3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.343 8.430 5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.068 7.339 5.020 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.967 10.608 5.652 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.436 11.367 5.200 1.00 0.00 H new ATOM 646 N THR A 44 -5.334 6.416 0.965 1.00 0.00 N ATOM 647 CA THR A 44 -6.041 6.320 -0.296 1.00 0.00 C ATOM 648 C THR A 44 -6.906 5.062 -0.325 1.00 0.00 C ATOM 649 O THR A 44 -8.015 5.094 -0.836 1.00 0.00 O ATOM 650 CB THR A 44 -5.105 6.428 -1.498 1.00 0.00 C ATOM 651 OG1 THR A 44 -3.798 6.763 -1.073 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.539 7.480 -2.495 1.00 0.00 C ATOM 0 H THR A 44 -4.323 6.309 0.882 1.00 0.00 H new ATOM 0 HA THR A 44 -6.708 7.178 -0.376 1.00 0.00 H new ATOM 0 HB THR A 44 -5.132 5.452 -1.983 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.369 5.974 -0.681 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.833 7.508 -3.325 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.533 7.237 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.564 8.455 -2.008 1.00 0.00 H new ATOM 660 N LEU A 45 -6.395 3.934 0.190 1.00 0.00 N ATOM 661 CA LEU A 45 -7.162 2.683 0.175 1.00 0.00 C ATOM 662 C LEU A 45 -8.586 2.973 0.604 1.00 0.00 C ATOM 663 O LEU A 45 -9.536 2.620 -0.097 1.00 0.00 O ATOM 664 CB LEU A 45 -6.545 1.653 1.122 1.00 0.00 C ATOM 665 CG LEU A 45 -6.602 0.216 0.615 1.00 0.00 C ATOM 666 CD1 LEU A 45 -5.674 -0.670 1.419 1.00 0.00 C ATOM 667 CD2 LEU A 45 -8.027 -0.313 0.670 1.00 0.00 C ATOM 0 H LEU A 45 -5.470 3.863 0.615 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.147 2.273 -0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.504 1.921 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.058 1.707 2.082 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.271 0.205 -0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.729 -1.691 1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.651 -0.304 1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.973 -0.654 2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.048 -1.340 0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.385 -0.287 1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.670 0.308 0.046 1.00 0.00 H new ATOM 679 N ILE A 46 -8.732 3.692 1.707 1.00 0.00 N ATOM 680 CA ILE A 46 -10.047 4.112 2.155 1.00 0.00 C ATOM 681 C ILE A 46 -10.750 4.745 0.960 1.00 0.00 C ATOM 682 O ILE A 46 -11.904 4.446 0.653 1.00 0.00 O ATOM 683 CB ILE A 46 -9.970 5.130 3.310 1.00 0.00 C ATOM 684 CG1 ILE A 46 -9.125 4.572 4.458 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.367 5.485 3.797 1.00 0.00 C ATOM 686 CD1 ILE A 46 -8.218 5.602 5.093 1.00 0.00 C ATOM 0 H ILE A 46 -7.961 3.994 2.303 1.00 0.00 H new ATOM 0 HA ILE A 46 -10.591 3.247 2.533 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.493 6.038 2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -9.787 4.163 5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -8.519 3.746 4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.296 6.205 4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.938 5.921 2.977 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -11.869 4.584 4.151 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.649 5.138 5.899 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -7.531 5.994 4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -8.819 6.417 5.496 1.00 0.00 H new ATOM 698 N ASP A 47 -10.000 5.618 0.285 1.00 0.00 N ATOM 699 CA ASP A 47 -10.471 6.317 -0.901 1.00 0.00 C ATOM 700 C ASP A 47 -11.100 5.348 -1.903 1.00 0.00 C ATOM 701 O ASP A 47 -12.204 5.581 -2.393 1.00 0.00 O ATOM 702 CB ASP A 47 -9.331 7.088 -1.571 1.00 0.00 C ATOM 703 CG ASP A 47 -9.801 8.385 -2.200 1.00 0.00 C ATOM 704 OD1 ASP A 47 -10.911 8.398 -2.772 1.00 0.00 O ATOM 705 OD2 ASP A 47 -9.061 9.388 -2.119 1.00 0.00 O ATOM 0 H ASP A 47 -9.045 5.858 0.551 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.234 7.026 -0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.559 7.304 -0.832 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.873 6.461 -2.336 1.00 0.00 H new ATOM 710 N HIS A 48 -10.392 4.254 -2.201 1.00 0.00 N ATOM 711 CA HIS A 48 -10.890 3.249 -3.137 1.00 0.00 C ATOM 712 C HIS A 48 -12.321 2.873 -2.777 1.00 0.00 C ATOM 713 O HIS A 48 -13.209 2.856 -3.630 1.00 0.00 O ATOM 714 CB HIS A 48 -10.021 1.983 -3.097 1.00 0.00 C ATOM 715 CG HIS A 48 -8.647 2.125 -3.687 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.611 2.775 -3.047 1.00 0.00 N ATOM 717 CD2 HIS A 48 -8.119 1.634 -4.837 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.510 2.669 -3.775 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.798 1.989 -4.863 1.00 0.00 N ATOM 0 H HIS A 48 -9.475 4.045 -1.807 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.853 3.674 -4.140 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.921 1.664 -2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.545 1.187 -3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.644 1.068 -5.592 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.541 3.072 -3.519 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.140 1.762 -5.609 1.00 0.00 H new ATOM 728 N LEU A 49 -12.531 2.570 -1.498 1.00 0.00 N ATOM 729 CA LEU A 49 -13.847 2.192 -1.001 1.00 0.00 C ATOM 730 C LEU A 49 -14.907 3.210 -1.411 1.00 0.00 C ATOM 731 O LEU A 49 -15.765 2.926 -2.247 1.00 0.00 O ATOM 732 CB LEU A 49 -13.817 2.053 0.524 1.00 0.00 C ATOM 733 CG LEU A 49 -14.463 0.779 1.070 1.00 0.00 C ATOM 734 CD1 LEU A 49 -13.771 -0.454 0.509 1.00 0.00 C ATOM 735 CD2 LEU A 49 -14.420 0.770 2.591 1.00 0.00 C ATOM 0 H LEU A 49 -11.801 2.580 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 49 -14.109 1.231 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.780 2.087 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -14.321 2.914 0.962 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.506 0.760 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.245 -1.351 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.853 -0.454 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.719 -0.442 0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.884 -0.144 2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.384 0.813 2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -14.962 1.634 2.975 1.00 0.00 H new ATOM 747 N ASN A 50 -14.840 4.399 -0.819 1.00 0.00 N ATOM 748 CA ASN A 50 -15.793 5.459 -1.123 1.00 0.00 C ATOM 749 C ASN A 50 -15.578 5.993 -2.536 1.00 0.00 C ATOM 750 O ASN A 50 -14.576 5.602 -3.170 1.00 0.00 O ATOM 751 CB ASN A 50 -15.663 6.596 -0.107 1.00 0.00 C ATOM 752 CG ASN A 50 -16.758 6.562 0.941 1.00 0.00 C ATOM 753 OD1 ASN A 50 -17.282 5.500 1.276 1.00 0.00 O ATOM 754 ND2 ASN A 50 -17.110 7.731 1.467 1.00 0.00 N ATOM 755 OXT ASN A 50 -16.415 6.797 -2.997 1.00 0.00 O ATOM 0 H ASN A 50 -14.135 4.652 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.798 5.041 -1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.692 6.532 0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.693 7.552 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.841 7.771 2.177 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.649 8.588 1.160 1.00 0.00 H new TER 762 ASN A 50