USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 310 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 150:sc= 0.798 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.554 K(o=-0.55,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 4.415 8.529 -2.302 1.00 0.00 N ATOM 60 CA PRO A 5 5.557 8.146 -1.448 1.00 0.00 C ATOM 61 C PRO A 5 6.227 6.826 -1.833 1.00 0.00 C ATOM 62 O PRO A 5 7.399 6.607 -1.507 1.00 0.00 O ATOM 63 CB PRO A 5 4.927 8.009 -0.058 1.00 0.00 C ATOM 64 CG PRO A 5 3.478 7.794 -0.295 1.00 0.00 C ATOM 65 CD PRO A 5 3.147 8.534 -1.550 1.00 0.00 C ATOM 0 HA PRO A 5 6.354 8.885 -1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.363 7.173 0.489 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.098 8.905 0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.254 6.732 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.887 8.164 0.543 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.349 8.042 -2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.810 9.549 -1.340 1.00 0.00 H new ATOM 73 N ARG A 6 5.474 5.957 -2.506 1.00 0.00 N ATOM 74 CA ARG A 6 5.887 4.590 -2.883 1.00 0.00 C ATOM 75 C ARG A 6 6.077 3.666 -1.679 1.00 0.00 C ATOM 76 O ARG A 6 5.373 2.670 -1.567 1.00 0.00 O ATOM 77 CB ARG A 6 7.118 4.538 -3.810 1.00 0.00 C ATOM 78 CG ARG A 6 7.529 3.105 -4.135 1.00 0.00 C ATOM 79 CD ARG A 6 8.693 3.010 -5.093 1.00 0.00 C ATOM 80 NE ARG A 6 9.078 1.606 -5.272 1.00 0.00 N ATOM 81 CZ ARG A 6 9.453 1.020 -6.413 1.00 0.00 C ATOM 82 NH1 ARG A 6 9.569 1.719 -7.542 1.00 0.00 N ATOM 83 NH2 ARG A 6 9.717 -0.270 -6.408 1.00 0.00 N ATOM 0 H ARG A 6 4.530 6.184 -2.817 1.00 0.00 H new ATOM 0 HA ARG A 6 5.044 4.213 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.898 5.071 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.952 5.055 -3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.789 2.592 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.675 2.579 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.421 3.447 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.538 3.582 -4.710 1.00 0.00 H new ATOM 0 HE ARG A 6 9.057 1.016 -4.440 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.370 2.719 -7.545 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.857 1.253 -8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.634 -0.804 -5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.005 -0.735 -7.269 1.00 0.00 H new ATOM 97 N THR A 7 6.982 4.033 -0.770 1.00 0.00 N ATOM 98 CA THR A 7 7.333 3.229 0.401 1.00 0.00 C ATOM 99 C THR A 7 6.094 2.775 1.196 1.00 0.00 C ATOM 100 O THR A 7 6.006 1.626 1.583 1.00 0.00 O ATOM 101 CB THR A 7 8.382 3.962 1.318 1.00 0.00 C ATOM 102 OG1 THR A 7 8.723 3.177 2.472 1.00 0.00 O ATOM 103 CG2 THR A 7 7.899 5.347 1.751 1.00 0.00 C ATOM 0 H THR A 7 7.499 4.910 -0.828 1.00 0.00 H new ATOM 0 HA THR A 7 7.808 2.323 0.026 1.00 0.00 H new ATOM 0 HB THR A 7 9.279 4.090 0.711 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.377 3.663 3.017 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.655 5.815 2.382 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.729 5.965 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.969 5.249 2.311 1.00 0.00 H new ATOM 111 N GLU A 8 5.123 3.674 1.361 1.00 0.00 N ATOM 112 CA GLU A 8 3.869 3.371 2.058 1.00 0.00 C ATOM 113 C GLU A 8 3.145 2.191 1.425 1.00 0.00 C ATOM 114 O GLU A 8 2.771 1.223 2.095 1.00 0.00 O ATOM 115 CB GLU A 8 2.948 4.587 2.002 1.00 0.00 C ATOM 116 CG GLU A 8 3.374 5.737 2.876 1.00 0.00 C ATOM 117 CD GLU A 8 3.333 5.364 4.326 1.00 0.00 C ATOM 118 OE1 GLU A 8 2.228 5.359 4.923 1.00 0.00 O ATOM 119 OE2 GLU A 8 4.385 5.056 4.903 1.00 0.00 O ATOM 0 H GLU A 8 5.182 4.632 1.016 1.00 0.00 H new ATOM 0 HA GLU A 8 4.118 3.118 3.089 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.889 4.934 0.970 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.944 4.279 2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.384 6.047 2.607 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.721 6.592 2.700 1.00 0.00 H new ATOM 126 N TYR A 9 3.004 2.269 0.139 1.00 0.00 N ATOM 127 CA TYR A 9 2.284 1.328 -0.639 1.00 0.00 C ATOM 128 C TYR A 9 3.080 0.024 -0.765 1.00 0.00 C ATOM 129 O TYR A 9 2.562 -1.072 -0.512 1.00 0.00 O ATOM 130 CB TYR A 9 2.051 2.007 -1.988 1.00 0.00 C ATOM 131 CG TYR A 9 1.609 1.139 -3.098 1.00 0.00 C ATOM 132 CD1 TYR A 9 0.274 0.915 -3.353 1.00 0.00 C ATOM 133 CD2 TYR A 9 2.547 0.553 -3.899 1.00 0.00 C ATOM 134 CE1 TYR A 9 -0.109 0.113 -4.396 1.00 0.00 C ATOM 135 CE2 TYR A 9 2.193 -0.245 -4.938 1.00 0.00 C ATOM 136 CZ TYR A 9 0.857 -0.467 -5.189 1.00 0.00 C ATOM 137 OH TYR A 9 0.488 -1.274 -6.224 1.00 0.00 O ATOM 0 H TYR A 9 3.407 3.025 -0.415 1.00 0.00 H new ATOM 0 HA TYR A 9 1.333 1.048 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.306 2.790 -1.851 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.977 2.497 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.476 1.375 -2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.594 0.729 -3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.156 -0.062 -4.594 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.949 -0.700 -5.560 1.00 0.00 H new ATOM 0 HH TYR A 9 1.161 -1.223 -6.934 1.00 0.00 H new ATOM 147 N GLU A 10 4.324 0.171 -1.136 1.00 0.00 N ATOM 148 CA GLU A 10 5.243 -0.920 -1.331 1.00 0.00 C ATOM 149 C GLU A 10 5.445 -1.747 -0.060 1.00 0.00 C ATOM 150 O GLU A 10 5.244 -2.960 -0.084 1.00 0.00 O ATOM 151 CB GLU A 10 6.555 -0.364 -1.862 1.00 0.00 C ATOM 152 CG GLU A 10 7.641 -1.382 -2.077 1.00 0.00 C ATOM 153 CD GLU A 10 8.795 -0.787 -2.814 1.00 0.00 C ATOM 154 OE1 GLU A 10 9.024 -1.177 -3.976 1.00 0.00 O ATOM 155 OE2 GLU A 10 9.460 0.124 -2.277 1.00 0.00 O ATOM 0 H GLU A 10 4.740 1.085 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 10 4.821 -1.610 -2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.361 0.142 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.920 0.391 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.979 -1.767 -1.115 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.245 -2.229 -2.638 1.00 0.00 H new ATOM 162 N ALA A 11 5.794 -1.092 1.055 1.00 0.00 N ATOM 163 CA ALA A 11 6.032 -1.796 2.320 1.00 0.00 C ATOM 164 C ALA A 11 4.777 -2.512 2.773 1.00 0.00 C ATOM 165 O ALA A 11 4.845 -3.623 3.268 1.00 0.00 O ATOM 166 CB ALA A 11 6.531 -0.847 3.403 1.00 0.00 C ATOM 0 H ALA A 11 5.917 -0.081 1.106 1.00 0.00 H new ATOM 0 HA ALA A 11 6.813 -2.537 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.697 -1.403 4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.467 -0.389 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.787 -0.069 3.576 1.00 0.00 H new ATOM 172 N CYS A 12 3.638 -1.877 2.559 1.00 0.00 N ATOM 173 CA CYS A 12 2.337 -2.459 2.864 1.00 0.00 C ATOM 174 C CYS A 12 2.146 -3.812 2.109 1.00 0.00 C ATOM 175 O CYS A 12 1.757 -4.860 2.717 1.00 0.00 O ATOM 176 CB CYS A 12 1.257 -1.433 2.483 1.00 0.00 C ATOM 177 SG CYS A 12 -0.456 -1.994 2.589 1.00 0.00 S ATOM 0 H CYS A 12 3.586 -0.937 2.166 1.00 0.00 H new ATOM 0 HA CYS A 12 2.260 -2.685 3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.372 -0.561 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.445 -1.102 1.462 1.00 0.00 H new ATOM 182 N ARG A 13 2.470 -3.804 0.806 1.00 0.00 N ATOM 183 CA ARG A 13 2.375 -4.997 -0.029 1.00 0.00 C ATOM 184 C ARG A 13 3.364 -6.047 0.438 1.00 0.00 C ATOM 185 O ARG A 13 2.995 -7.197 0.652 1.00 0.00 O ATOM 186 CB ARG A 13 2.622 -4.671 -1.511 1.00 0.00 C ATOM 187 CG ARG A 13 1.536 -3.829 -2.165 1.00 0.00 C ATOM 188 CD ARG A 13 1.872 -3.503 -3.621 1.00 0.00 C ATOM 189 NE ARG A 13 2.057 -4.703 -4.453 1.00 0.00 N ATOM 190 CZ ARG A 13 2.047 -4.731 -5.807 1.00 0.00 C ATOM 191 NH1 ARG A 13 1.712 -3.657 -6.511 1.00 0.00 N ATOM 192 NH2 ARG A 13 2.321 -5.857 -6.446 1.00 0.00 N ATOM 0 H ARG A 13 2.801 -2.975 0.312 1.00 0.00 H new ATOM 0 HA ARG A 13 1.361 -5.386 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.573 -4.146 -1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.721 -5.606 -2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.586 -4.362 -2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.407 -2.903 -1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.073 -2.894 -4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.781 -2.903 -3.652 1.00 0.00 H new ATOM 0 HE ARG A 13 2.205 -5.588 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.457 -2.793 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.710 -3.696 -7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.539 -6.702 -5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.314 -5.879 -7.466 1.00 0.00 H new ATOM 206 N VAL A 14 4.609 -5.626 0.633 1.00 0.00 N ATOM 207 CA VAL A 14 5.688 -6.505 1.079 1.00 0.00 C ATOM 208 C VAL A 14 5.347 -7.154 2.421 1.00 0.00 C ATOM 209 O VAL A 14 5.574 -8.350 2.613 1.00 0.00 O ATOM 210 CB VAL A 14 7.040 -5.738 1.181 1.00 0.00 C ATOM 211 CG1 VAL A 14 8.144 -6.625 1.731 1.00 0.00 C ATOM 212 CG2 VAL A 14 7.444 -5.205 -0.183 1.00 0.00 C ATOM 0 H VAL A 14 4.901 -4.660 0.486 1.00 0.00 H new ATOM 0 HA VAL A 14 5.798 -7.290 0.331 1.00 0.00 H new ATOM 0 HB VAL A 14 6.897 -4.906 1.871 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.073 -6.057 1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.869 -6.973 2.727 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.283 -7.483 1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.390 -4.671 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.557 -6.036 -0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.675 -4.525 -0.550 1.00 0.00 H new ATOM 222 N ARG A 15 4.766 -6.366 3.319 1.00 0.00 N ATOM 223 CA ARG A 15 4.345 -6.828 4.632 1.00 0.00 C ATOM 224 C ARG A 15 3.462 -8.055 4.508 1.00 0.00 C ATOM 225 O ARG A 15 3.753 -9.094 5.095 1.00 0.00 O ATOM 226 CB ARG A 15 3.628 -5.695 5.392 1.00 0.00 C ATOM 227 CG ARG A 15 3.096 -6.054 6.782 1.00 0.00 C ATOM 228 CD ARG A 15 4.142 -6.751 7.654 1.00 0.00 C ATOM 229 NE ARG A 15 5.421 -6.045 7.715 1.00 0.00 N ATOM 230 CZ ARG A 15 6.543 -6.550 8.240 1.00 0.00 C ATOM 231 NH1 ARG A 15 6.507 -7.711 8.901 1.00 0.00 N ATOM 232 NH2 ARG A 15 7.688 -5.880 8.134 1.00 0.00 N ATOM 0 H ARG A 15 4.573 -5.378 3.152 1.00 0.00 H new ATOM 0 HA ARG A 15 5.228 -7.112 5.205 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.319 -4.858 5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.793 -5.347 4.783 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.758 -5.147 7.283 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.226 -6.703 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.747 -6.857 8.664 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.310 -7.757 7.270 1.00 0.00 H new ATOM 0 HE ARG A 15 5.460 -5.101 7.330 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.624 -8.212 9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.362 -8.097 9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.710 -4.981 7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.543 -6.265 8.534 1.00 0.00 H new ATOM 246 N CYS A 16 2.428 -7.966 3.716 1.00 0.00 N ATOM 247 CA CYS A 16 1.570 -9.117 3.540 1.00 0.00 C ATOM 248 C CYS A 16 2.174 -10.183 2.641 1.00 0.00 C ATOM 249 O CYS A 16 1.894 -11.360 2.815 1.00 0.00 O ATOM 250 CB CYS A 16 0.173 -8.733 3.107 1.00 0.00 C ATOM 251 SG CYS A 16 -0.768 -7.921 4.428 1.00 0.00 S ATOM 0 H CYS A 16 2.159 -7.133 3.192 1.00 0.00 H new ATOM 0 HA CYS A 16 1.483 -9.571 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.234 -8.067 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.361 -9.626 2.782 1.00 0.00 H new ATOM 256 N GLN A 17 3.032 -9.787 1.733 1.00 0.00 N ATOM 257 CA GLN A 17 3.661 -10.721 0.817 1.00 0.00 C ATOM 258 C GLN A 17 4.635 -11.652 1.570 1.00 0.00 C ATOM 259 O GLN A 17 4.826 -12.810 1.194 1.00 0.00 O ATOM 260 CB GLN A 17 4.375 -9.948 -0.294 1.00 0.00 C ATOM 261 CG GLN A 17 4.945 -10.806 -1.399 1.00 0.00 C ATOM 262 CD GLN A 17 5.557 -9.990 -2.516 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.136 -8.859 -2.789 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.529 -10.547 -3.178 1.00 0.00 N ATOM 0 H GLN A 17 3.316 -8.816 1.604 1.00 0.00 H new ATOM 0 HA GLN A 17 2.895 -11.350 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.674 -9.237 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.184 -9.367 0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.702 -11.471 -0.983 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.156 -11.438 -1.807 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.849 -11.481 -2.924 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.971 -10.049 -3.951 1.00 0.00 H new ATOM 273 N VAL A 18 5.229 -11.142 2.630 1.00 0.00 N ATOM 274 CA VAL A 18 6.157 -11.921 3.433 1.00 0.00 C ATOM 275 C VAL A 18 5.471 -12.538 4.670 1.00 0.00 C ATOM 276 O VAL A 18 5.575 -13.741 4.906 1.00 0.00 O ATOM 277 CB VAL A 18 7.389 -11.070 3.876 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.356 -11.889 4.728 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.114 -10.503 2.660 1.00 0.00 C ATOM 0 H VAL A 18 5.086 -10.187 2.959 1.00 0.00 H new ATOM 0 HA VAL A 18 6.508 -12.734 2.797 1.00 0.00 H new ATOM 0 HB VAL A 18 7.017 -10.245 4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.202 -11.266 5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.843 -12.244 5.621 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.715 -12.742 4.153 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.969 -9.913 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.459 -11.321 2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.432 -9.869 2.093 1.00 0.00 H new ATOM 289 N ALA A 19 4.752 -11.726 5.439 1.00 0.00 N ATOM 290 CA ALA A 19 4.159 -12.189 6.695 1.00 0.00 C ATOM 291 C ALA A 19 2.924 -13.067 6.482 1.00 0.00 C ATOM 292 O ALA A 19 2.771 -14.104 7.126 1.00 0.00 O ATOM 293 CB ALA A 19 3.842 -11.019 7.613 1.00 0.00 C ATOM 0 H ALA A 19 4.565 -10.748 5.218 1.00 0.00 H new ATOM 0 HA ALA A 19 4.908 -12.817 7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.403 -11.391 8.538 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.759 -10.476 7.840 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.137 -10.350 7.120 1.00 0.00 H new ATOM 299 N GLU A 20 2.058 -12.662 5.587 1.00 0.00 N ATOM 300 CA GLU A 20 0.852 -13.422 5.317 1.00 0.00 C ATOM 301 C GLU A 20 1.201 -14.530 4.327 1.00 0.00 C ATOM 302 O GLU A 20 1.029 -15.716 4.612 1.00 0.00 O ATOM 303 CB GLU A 20 -0.215 -12.509 4.718 1.00 0.00 C ATOM 304 CG GLU A 20 -0.623 -11.318 5.582 1.00 0.00 C ATOM 305 CD GLU A 20 -1.529 -11.681 6.723 1.00 0.00 C ATOM 306 OE1 GLU A 20 -2.758 -11.698 6.524 1.00 0.00 O ATOM 307 OE2 GLU A 20 -1.050 -11.921 7.838 1.00 0.00 O ATOM 0 H GLU A 20 2.160 -11.813 5.031 1.00 0.00 H new ATOM 0 HA GLU A 20 0.462 -13.850 6.241 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.148 -12.134 3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.103 -13.105 4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.275 -10.844 5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.122 -10.579 4.955 1.00 0.00 H new ATOM 314 N HIS A 21 1.737 -14.099 3.179 1.00 0.00 N ATOM 315 CA HIS A 21 2.181 -14.952 2.074 1.00 0.00 C ATOM 316 C HIS A 21 1.041 -15.820 1.520 1.00 0.00 C ATOM 317 O HIS A 21 0.750 -16.914 2.029 1.00 0.00 O ATOM 318 CB HIS A 21 3.431 -15.786 2.453 1.00 0.00 C ATOM 319 CG HIS A 21 4.036 -16.568 1.311 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.172 -17.940 1.302 1.00 0.00 N ATOM 321 CD2 HIS A 21 4.577 -16.134 0.146 1.00 0.00 C ATOM 322 CE1 HIS A 21 4.779 -18.295 0.170 1.00 0.00 C ATOM 323 NE2 HIS A 21 5.047 -17.232 -0.578 1.00 0.00 N ATOM 0 H HIS A 21 1.878 -13.107 2.988 1.00 0.00 H new ATOM 0 HA HIS A 21 2.484 -14.290 1.263 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.189 -15.116 2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.161 -16.480 3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.635 -15.103 -0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.021 -19.312 -0.102 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.501 -17.219 -1.491 1.00 0.00 H new ATOM 331 N GLY A 22 0.390 -15.307 0.511 1.00 0.00 N ATOM 332 CA GLY A 22 -0.710 -15.984 -0.125 1.00 0.00 C ATOM 333 C GLY A 22 -1.373 -15.048 -1.091 1.00 0.00 C ATOM 334 O GLY A 22 -1.322 -13.842 -0.880 1.00 0.00 O ATOM 0 H GLY A 22 0.610 -14.398 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.353 -16.872 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.427 -16.321 0.624 1.00 0.00 H new ATOM 338 N VAL A 23 -2.001 -15.577 -2.127 1.00 0.00 N ATOM 339 CA VAL A 23 -2.610 -14.746 -3.177 1.00 0.00 C ATOM 340 C VAL A 23 -3.734 -13.876 -2.614 1.00 0.00 C ATOM 341 O VAL A 23 -3.753 -12.652 -2.836 1.00 0.00 O ATOM 342 CB VAL A 23 -3.148 -15.597 -4.366 1.00 0.00 C ATOM 343 CG1 VAL A 23 -3.750 -14.718 -5.460 1.00 0.00 C ATOM 344 CG2 VAL A 23 -2.055 -16.483 -4.936 1.00 0.00 C ATOM 0 H VAL A 23 -2.108 -16.581 -2.273 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.817 -14.101 -3.556 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.942 -16.234 -3.977 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.115 -15.347 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.578 -14.141 -5.048 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.988 -14.038 -5.841 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.455 -17.067 -5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.233 -15.863 -5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.691 -17.156 -4.160 1.00 0.00 H new ATOM 354 N GLU A 24 -4.644 -14.497 -1.866 1.00 0.00 N ATOM 355 CA GLU A 24 -5.765 -13.785 -1.275 1.00 0.00 C ATOM 356 C GLU A 24 -5.263 -12.738 -0.292 1.00 0.00 C ATOM 357 O GLU A 24 -5.705 -11.607 -0.309 1.00 0.00 O ATOM 358 CB GLU A 24 -6.768 -14.743 -0.584 1.00 0.00 C ATOM 359 CG GLU A 24 -6.198 -15.563 0.565 1.00 0.00 C ATOM 360 CD GLU A 24 -7.247 -16.347 1.311 1.00 0.00 C ATOM 361 OE1 GLU A 24 -7.879 -15.790 2.241 1.00 0.00 O ATOM 362 OE2 GLU A 24 -7.455 -17.533 1.004 1.00 0.00 O ATOM 0 H GLU A 24 -4.623 -15.495 -1.657 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.301 -13.289 -2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.606 -14.156 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.167 -15.426 -1.333 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.448 -16.251 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.688 -14.897 1.261 1.00 0.00 H new ATOM 369 N ARG A 25 -4.282 -13.125 0.502 1.00 0.00 N ATOM 370 CA ARG A 25 -3.702 -12.265 1.512 1.00 0.00 C ATOM 371 C ARG A 25 -3.004 -11.073 0.870 1.00 0.00 C ATOM 372 O ARG A 25 -3.179 -9.931 1.308 1.00 0.00 O ATOM 373 CB ARG A 25 -2.716 -13.056 2.369 1.00 0.00 C ATOM 374 CG ARG A 25 -3.342 -14.168 3.215 1.00 0.00 C ATOM 375 CD ARG A 25 -4.229 -13.611 4.324 1.00 0.00 C ATOM 376 NE ARG A 25 -4.842 -14.669 5.133 1.00 0.00 N ATOM 377 CZ ARG A 25 -4.876 -14.707 6.480 1.00 0.00 C ATOM 378 NH1 ARG A 25 -4.239 -13.798 7.210 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.539 -15.682 7.088 1.00 0.00 N ATOM 0 H ARG A 25 -3.863 -14.054 0.462 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.504 -11.890 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.963 -13.497 1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.197 -12.364 3.032 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.932 -14.823 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.552 -14.778 3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.636 -12.962 4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.012 -12.994 3.884 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.280 -15.443 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.712 -13.054 6.752 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.277 -13.844 8.228 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.017 -16.394 6.537 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.570 -15.719 8.107 1.00 0.00 H new ATOM 393 N GLN A 26 -2.244 -11.342 -0.183 1.00 0.00 N ATOM 394 CA GLN A 26 -1.516 -10.317 -0.903 1.00 0.00 C ATOM 395 C GLN A 26 -2.469 -9.317 -1.511 1.00 0.00 C ATOM 396 O GLN A 26 -2.359 -8.135 -1.255 1.00 0.00 O ATOM 397 CB GLN A 26 -0.639 -10.928 -2.003 1.00 0.00 C ATOM 398 CG GLN A 26 0.192 -9.901 -2.762 1.00 0.00 C ATOM 399 CD GLN A 26 1.015 -10.506 -3.875 1.00 0.00 C ATOM 400 OE1 GLN A 26 0.577 -10.601 -5.023 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.207 -10.913 -3.556 1.00 0.00 N ATOM 0 H GLN A 26 -2.117 -12.281 -0.560 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.870 -9.808 -0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.029 -11.665 -1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.275 -11.461 -2.709 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.471 -9.144 -3.180 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.856 -9.392 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.538 -10.819 -2.596 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.812 -11.326 -4.266 1.00 0.00 H new ATOM 410 N ARG A 27 -3.436 -9.809 -2.275 1.00 0.00 N ATOM 411 CA ARG A 27 -4.373 -8.936 -2.978 1.00 0.00 C ATOM 412 C ARG A 27 -5.294 -8.186 -2.028 1.00 0.00 C ATOM 413 O ARG A 27 -5.708 -7.066 -2.318 1.00 0.00 O ATOM 414 CB ARG A 27 -5.187 -9.701 -4.015 1.00 0.00 C ATOM 415 CG ARG A 27 -4.354 -10.307 -5.132 1.00 0.00 C ATOM 416 CD ARG A 27 -5.240 -10.940 -6.188 1.00 0.00 C ATOM 417 NE ARG A 27 -6.132 -9.951 -6.819 1.00 0.00 N ATOM 418 CZ ARG A 27 -7.233 -10.242 -7.531 1.00 0.00 C ATOM 419 NH1 ARG A 27 -7.586 -11.502 -7.726 1.00 0.00 N ATOM 420 NH2 ARG A 27 -7.959 -9.268 -8.060 1.00 0.00 N ATOM 0 H ARG A 27 -3.594 -10.806 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.765 -8.196 -3.497 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.738 -10.497 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.925 -9.028 -4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.733 -9.535 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.679 -11.058 -4.721 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.618 -11.408 -6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.837 -11.731 -5.735 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.894 -8.966 -6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.021 -12.256 -7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.423 -11.719 -8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.682 -8.295 -7.927 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.795 -9.491 -8.600 1.00 0.00 H new ATOM 434 N ARG A 28 -5.609 -8.795 -0.905 1.00 0.00 N ATOM 435 CA ARG A 28 -6.456 -8.165 0.098 1.00 0.00 C ATOM 436 C ARG A 28 -5.721 -6.969 0.696 1.00 0.00 C ATOM 437 O ARG A 28 -6.249 -5.845 0.739 1.00 0.00 O ATOM 438 CB ARG A 28 -6.795 -9.178 1.175 1.00 0.00 C ATOM 439 CG ARG A 28 -7.823 -8.742 2.193 1.00 0.00 C ATOM 440 CD ARG A 28 -8.156 -9.908 3.102 1.00 0.00 C ATOM 441 NE ARG A 28 -8.618 -11.069 2.325 1.00 0.00 N ATOM 442 CZ ARG A 28 -8.418 -12.351 2.655 1.00 0.00 C ATOM 443 NH1 ARG A 28 -7.839 -12.674 3.818 1.00 0.00 N ATOM 444 NH2 ARG A 28 -8.811 -13.309 1.831 1.00 0.00 N ATOM 0 H ARG A 28 -5.291 -9.732 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.383 -7.816 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.154 -10.087 0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.878 -9.439 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.439 -7.907 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.723 -8.390 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.276 -10.183 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.928 -9.611 3.812 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.133 -10.882 1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.545 -11.940 4.463 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.691 -13.654 4.059 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.264 -13.069 0.949 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.661 -14.287 2.078 1.00 0.00 H new ATOM 458 N CYS A 29 -4.495 -7.206 1.116 1.00 0.00 N ATOM 459 CA CYS A 29 -3.676 -6.160 1.657 1.00 0.00 C ATOM 460 C CYS A 29 -3.354 -5.132 0.599 1.00 0.00 C ATOM 461 O CYS A 29 -3.472 -3.949 0.851 1.00 0.00 O ATOM 462 CB CYS A 29 -2.399 -6.720 2.241 1.00 0.00 C ATOM 463 SG CYS A 29 -2.632 -7.804 3.675 1.00 0.00 S ATOM 0 H CYS A 29 -4.049 -8.123 1.089 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.238 -5.676 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.874 -7.276 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.754 -5.891 2.531 1.00 0.00 H new ATOM 468 N GLN A 30 -3.001 -5.598 -0.609 1.00 0.00 N ATOM 469 CA GLN A 30 -2.654 -4.722 -1.729 1.00 0.00 C ATOM 470 C GLN A 30 -3.789 -3.763 -2.028 1.00 0.00 C ATOM 471 O GLN A 30 -3.552 -2.600 -2.319 1.00 0.00 O ATOM 472 CB GLN A 30 -2.310 -5.534 -2.981 1.00 0.00 C ATOM 473 CG GLN A 30 -1.859 -4.688 -4.162 1.00 0.00 C ATOM 474 CD GLN A 30 -1.559 -5.505 -5.397 1.00 0.00 C ATOM 475 OE1 GLN A 30 -1.150 -6.668 -5.319 1.00 0.00 O ATOM 476 NE2 GLN A 30 -1.766 -4.914 -6.542 1.00 0.00 N ATOM 0 H GLN A 30 -2.949 -6.592 -0.832 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.773 -4.148 -1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.522 -6.246 -2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.184 -6.115 -3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.635 -3.959 -4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.968 -4.127 -3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.104 -3.952 -6.566 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.589 -5.414 -7.413 1.00 0.00 H new ATOM 485 N GLN A 31 -5.010 -4.253 -1.910 1.00 0.00 N ATOM 486 CA GLN A 31 -6.200 -3.453 -2.112 1.00 0.00 C ATOM 487 C GLN A 31 -6.244 -2.310 -1.101 1.00 0.00 C ATOM 488 O GLN A 31 -6.548 -1.156 -1.451 1.00 0.00 O ATOM 489 CB GLN A 31 -7.433 -4.337 -1.994 1.00 0.00 C ATOM 490 CG GLN A 31 -8.749 -3.633 -2.219 1.00 0.00 C ATOM 491 CD GLN A 31 -9.911 -4.590 -2.186 1.00 0.00 C ATOM 492 OE1 GLN A 31 -9.874 -5.620 -1.509 1.00 0.00 O ATOM 493 NE2 GLN A 31 -10.939 -4.276 -2.905 1.00 0.00 N ATOM 0 H GLN A 31 -5.203 -5.225 -1.669 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.180 -3.016 -3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.347 -5.152 -2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.445 -4.787 -1.001 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.887 -2.868 -1.455 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.727 -3.122 -3.181 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.935 -3.416 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.754 -4.889 -2.924 1.00 0.00 H new ATOM 502 N VAL A 32 -5.916 -2.628 0.138 1.00 0.00 N ATOM 503 CA VAL A 32 -5.836 -1.629 1.188 1.00 0.00 C ATOM 504 C VAL A 32 -4.663 -0.675 0.915 1.00 0.00 C ATOM 505 O VAL A 32 -4.815 0.538 1.036 1.00 0.00 O ATOM 506 CB VAL A 32 -5.681 -2.277 2.593 1.00 0.00 C ATOM 507 CG1 VAL A 32 -5.609 -1.218 3.691 1.00 0.00 C ATOM 508 CG2 VAL A 32 -6.829 -3.231 2.863 1.00 0.00 C ATOM 0 H VAL A 32 -5.699 -3.577 0.443 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.771 -1.069 1.185 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.744 -2.834 2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.501 -1.705 4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.752 -0.568 3.514 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.523 -0.624 3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.707 -3.677 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.772 -2.685 2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.834 -4.017 2.108 1.00 0.00 H new ATOM 518 N CYS A 33 -3.515 -1.234 0.513 1.00 0.00 N ATOM 519 CA CYS A 33 -2.311 -0.445 0.186 1.00 0.00 C ATOM 520 C CYS A 33 -2.627 0.561 -0.914 1.00 0.00 C ATOM 521 O CYS A 33 -2.232 1.723 -0.844 1.00 0.00 O ATOM 522 CB CYS A 33 -1.178 -1.357 -0.312 1.00 0.00 C ATOM 523 SG CYS A 33 -0.786 -2.781 0.758 1.00 0.00 S ATOM 0 H CYS A 33 -3.390 -2.240 0.404 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.996 0.070 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.444 -1.731 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.277 -0.755 -0.431 1.00 0.00 H new ATOM 528 N GLU A 34 -3.343 0.084 -1.923 1.00 0.00 N ATOM 529 CA GLU A 34 -3.776 0.876 -3.054 1.00 0.00 C ATOM 530 C GLU A 34 -4.632 2.042 -2.562 1.00 0.00 C ATOM 531 O GLU A 34 -4.387 3.194 -2.922 1.00 0.00 O ATOM 532 CB GLU A 34 -4.576 -0.031 -4.000 1.00 0.00 C ATOM 533 CG GLU A 34 -5.104 0.625 -5.260 1.00 0.00 C ATOM 534 CD GLU A 34 -4.020 1.107 -6.185 1.00 0.00 C ATOM 535 OE1 GLU A 34 -3.801 2.329 -6.281 1.00 0.00 O ATOM 536 OE2 GLU A 34 -3.369 0.272 -6.847 1.00 0.00 O ATOM 0 H GLU A 34 -3.644 -0.889 -1.974 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.919 1.287 -3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.943 -0.870 -4.289 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.420 -0.444 -3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.736 -0.086 -5.793 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.736 1.469 -4.983 1.00 0.00 H new ATOM 543 N LYS A 35 -5.597 1.737 -1.692 1.00 0.00 N ATOM 544 CA LYS A 35 -6.482 2.754 -1.143 1.00 0.00 C ATOM 545 C LYS A 35 -5.671 3.782 -0.349 1.00 0.00 C ATOM 546 O LYS A 35 -5.791 4.967 -0.582 1.00 0.00 O ATOM 547 CB LYS A 35 -7.545 2.135 -0.233 1.00 0.00 C ATOM 548 CG LYS A 35 -8.589 3.145 0.241 1.00 0.00 C ATOM 549 CD LYS A 35 -9.469 2.602 1.358 1.00 0.00 C ATOM 550 CE LYS A 35 -8.651 2.310 2.605 1.00 0.00 C ATOM 551 NZ LYS A 35 -9.490 2.006 3.777 1.00 0.00 N ATOM 0 H LYS A 35 -5.782 0.792 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.984 3.244 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.046 1.327 -0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.058 1.690 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.084 4.047 0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.217 3.435 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.251 3.324 1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.966 1.691 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.987 1.468 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.019 3.169 2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.882 1.815 4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.106 2.818 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.075 1.170 3.577 1.00 0.00 H new ATOM 565 N ARG A 36 -4.815 3.289 0.550 1.00 0.00 N ATOM 566 CA ARG A 36 -3.943 4.131 1.395 1.00 0.00 C ATOM 567 C ARG A 36 -3.086 5.072 0.557 1.00 0.00 C ATOM 568 O ARG A 36 -2.909 6.243 0.901 1.00 0.00 O ATOM 569 CB ARG A 36 -3.033 3.245 2.251 1.00 0.00 C ATOM 570 CG ARG A 36 -3.679 2.570 3.452 1.00 0.00 C ATOM 571 CD ARG A 36 -3.676 3.473 4.678 1.00 0.00 C ATOM 572 NE ARG A 36 -4.434 4.707 4.497 1.00 0.00 N ATOM 573 CZ ARG A 36 -4.264 5.827 5.236 1.00 0.00 C ATOM 574 NH1 ARG A 36 -3.209 5.949 6.050 1.00 0.00 N ATOM 575 NH2 ARG A 36 -5.135 6.824 5.145 1.00 0.00 N ATOM 0 H ARG A 36 -4.702 2.289 0.718 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.587 4.734 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.610 2.471 1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.202 3.853 2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.705 2.295 3.206 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.147 1.646 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.089 2.924 5.524 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.646 3.723 4.932 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.141 4.726 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.526 5.194 6.116 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.088 6.797 6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.935 6.747 4.517 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.005 7.668 5.703 1.00 0.00 H new ATOM 589 N LEU A 37 -2.577 4.569 -0.548 1.00 0.00 N ATOM 590 CA LEU A 37 -1.739 5.354 -1.417 1.00 0.00 C ATOM 591 C LEU A 37 -2.592 6.419 -2.112 1.00 0.00 C ATOM 592 O LEU A 37 -2.178 7.567 -2.243 1.00 0.00 O ATOM 593 CB LEU A 37 -1.006 4.431 -2.420 1.00 0.00 C ATOM 594 CG LEU A 37 0.232 4.993 -3.171 1.00 0.00 C ATOM 595 CD1 LEU A 37 -0.132 6.040 -4.207 1.00 0.00 C ATOM 596 CD2 LEU A 37 1.244 5.558 -2.183 1.00 0.00 C ATOM 0 H LEU A 37 -2.733 3.612 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.970 5.869 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.690 3.538 -1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.731 4.111 -3.168 1.00 0.00 H new ATOM 0 HG LEU A 37 0.678 4.156 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.774 6.396 -4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.799 5.601 -4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.632 6.876 -3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.105 5.947 -2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.783 6.362 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.570 4.769 -1.505 1.00 0.00 H new ATOM 608 N ARG A 38 -3.795 6.049 -2.501 1.00 0.00 N ATOM 609 CA ARG A 38 -4.714 6.993 -3.118 1.00 0.00 C ATOM 610 C ARG A 38 -5.159 8.046 -2.110 1.00 0.00 C ATOM 611 O ARG A 38 -5.402 9.197 -2.464 1.00 0.00 O ATOM 612 CB ARG A 38 -5.919 6.294 -3.726 1.00 0.00 C ATOM 613 CG ARG A 38 -5.595 5.355 -4.883 1.00 0.00 C ATOM 614 CD ARG A 38 -4.858 6.071 -6.005 1.00 0.00 C ATOM 615 NE ARG A 38 -5.599 7.235 -6.509 1.00 0.00 N ATOM 616 CZ ARG A 38 -5.122 8.125 -7.390 1.00 0.00 C ATOM 617 NH1 ARG A 38 -3.906 7.974 -7.907 1.00 0.00 N ATOM 618 NH2 ARG A 38 -5.860 9.162 -7.747 1.00 0.00 N ATOM 0 H ARG A 38 -4.162 5.103 -2.402 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.178 7.487 -3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -6.424 5.725 -2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.622 7.050 -4.076 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.986 4.527 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.518 4.925 -5.271 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.881 6.394 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.682 5.373 -6.824 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.548 7.376 -6.162 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.331 7.177 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.549 8.655 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.792 9.285 -7.352 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.497 9.840 -8.418 1.00 0.00 H new ATOM 632 N GLU A 39 -5.240 7.653 -0.856 1.00 0.00 N ATOM 633 CA GLU A 39 -5.538 8.579 0.215 1.00 0.00 C ATOM 634 C GLU A 39 -4.405 9.588 0.345 1.00 0.00 C ATOM 635 O GLU A 39 -4.636 10.757 0.620 1.00 0.00 O ATOM 636 CB GLU A 39 -5.753 7.849 1.533 1.00 0.00 C ATOM 637 CG GLU A 39 -6.947 6.915 1.538 1.00 0.00 C ATOM 638 CD GLU A 39 -7.095 6.215 2.849 1.00 0.00 C ATOM 639 OE1 GLU A 39 -7.563 6.847 3.813 1.00 0.00 O ATOM 640 OE2 GLU A 39 -6.712 5.038 2.978 1.00 0.00 O ATOM 0 H GLU A 39 -5.102 6.689 -0.552 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.463 9.102 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.856 7.276 1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.878 8.585 2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.853 7.482 1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.836 6.178 0.742 1.00 0.00 H new ATOM 647 N ARG A 40 -3.176 9.135 0.113 1.00 0.00 N ATOM 648 CA ARG A 40 -2.013 10.020 0.130 1.00 0.00 C ATOM 649 C ARG A 40 -2.077 10.974 -1.062 1.00 0.00 C ATOM 650 O ARG A 40 -1.593 12.087 -0.998 1.00 0.00 O ATOM 651 CB ARG A 40 -0.692 9.236 0.079 1.00 0.00 C ATOM 652 CG ARG A 40 -0.467 8.247 1.215 1.00 0.00 C ATOM 653 CD ARG A 40 -0.489 8.913 2.582 1.00 0.00 C ATOM 654 NE ARG A 40 -0.093 7.970 3.630 1.00 0.00 N ATOM 655 CZ ARG A 40 -0.020 8.235 4.939 1.00 0.00 C ATOM 656 NH1 ARG A 40 -0.519 9.366 5.430 1.00 0.00 N ATOM 657 NH2 ARG A 40 0.534 7.351 5.759 1.00 0.00 N ATOM 0 H ARG A 40 -2.959 8.159 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.038 10.578 1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.649 8.693 -0.865 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.132 9.949 0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.236 7.476 1.178 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.492 7.748 1.073 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.185 9.769 2.584 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.489 9.294 2.789 1.00 0.00 H new ATOM 0 HE ARG A 40 0.149 7.024 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.962 10.041 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.458 9.559 6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.902 6.474 5.390 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.592 7.549 6.758 1.00 0.00 H new ATOM 671 N GLU A 41 -2.664 10.510 -2.143 1.00 0.00 N ATOM 672 CA GLU A 41 -2.860 11.319 -3.343 1.00 0.00 C ATOM 673 C GLU A 41 -3.887 12.412 -3.103 1.00 0.00 C ATOM 674 O GLU A 41 -3.726 13.550 -3.556 1.00 0.00 O ATOM 675 CB GLU A 41 -3.317 10.439 -4.505 1.00 0.00 C ATOM 676 CG GLU A 41 -2.265 9.482 -5.001 1.00 0.00 C ATOM 677 CD GLU A 41 -1.107 10.216 -5.591 1.00 0.00 C ATOM 678 OE1 GLU A 41 -0.070 10.380 -4.926 1.00 0.00 O ATOM 679 OE2 GLU A 41 -1.218 10.676 -6.745 1.00 0.00 O ATOM 0 H GLU A 41 -3.023 9.559 -2.223 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.906 11.784 -3.591 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.193 9.870 -4.193 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.629 11.079 -5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.921 8.856 -4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.697 8.817 -5.749 1.00 0.00 H new