USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -3.18! K(o=-3.2!,f=-2.2) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00403) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.105) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -13.128 -1.286 1.558 1.00 0.00 N ATOM 69 CA ARG A 5 -12.531 0.006 1.269 1.00 0.00 C ATOM 70 C ARG A 5 -12.114 0.701 2.567 1.00 0.00 C ATOM 71 O ARG A 5 -11.111 1.410 2.602 1.00 0.00 O ATOM 72 CB ARG A 5 -13.506 0.906 0.507 1.00 0.00 C ATOM 73 CG ARG A 5 -14.954 0.589 0.885 1.00 0.00 C ATOM 74 CD ARG A 5 -15.832 1.840 0.794 1.00 0.00 C ATOM 75 NE ARG A 5 -16.920 1.625 -0.186 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.738 1.595 -1.513 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.513 1.765 -2.026 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.786 1.394 -2.327 1.00 0.00 N ATOM 0 HA ARG A 5 -11.653 -0.167 0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.289 1.951 0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.369 0.771 -0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.346 -0.183 0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.990 0.188 1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.253 2.071 1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.228 2.697 0.497 1.00 0.00 H new ATOM 0 HE ARG A 5 -17.866 1.492 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.717 1.918 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.376 1.742 -3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.719 1.264 -1.935 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.650 1.371 -3.338 1.00 0.00 H new ATOM 89 N LEU A 6 -12.906 0.472 3.604 1.00 0.00 N ATOM 90 CA LEU A 6 -12.634 1.066 4.902 1.00 0.00 C ATOM 91 C LEU A 6 -11.484 0.311 5.570 1.00 0.00 C ATOM 92 O LEU A 6 -10.487 0.914 5.962 1.00 0.00 O ATOM 93 CB LEU A 6 -13.908 1.121 5.745 1.00 0.00 C ATOM 94 CG LEU A 6 -15.025 2.025 5.217 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.396 1.530 5.680 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.780 3.484 5.608 1.00 0.00 C ATOM 0 H LEU A 6 -13.738 -0.118 3.572 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.313 2.101 4.788 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.301 0.109 5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.642 1.454 6.748 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.017 1.978 4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.171 2.190 5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.561 0.518 5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.434 1.529 6.769 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.588 4.105 5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.746 3.569 6.694 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.832 3.819 5.188 1.00 0.00 H new ATOM 107 N GLY A 7 -11.663 -0.996 5.684 1.00 0.00 N ATOM 108 CA GLY A 7 -10.654 -1.841 6.299 1.00 0.00 C ATOM 109 C GLY A 7 -9.246 -1.365 5.935 1.00 0.00 C ATOM 110 O GLY A 7 -8.693 -0.484 6.592 1.00 0.00 O ATOM 0 H GLY A 7 -12.494 -1.492 5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.777 -1.831 7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.789 -2.872 5.972 1.00 0.00 H new ATOM 114 N ARG A 8 -8.704 -1.971 4.888 1.00 0.00 N ATOM 115 CA ARG A 8 -7.372 -1.621 4.427 1.00 0.00 C ATOM 116 C ARG A 8 -7.355 -1.483 2.904 1.00 0.00 C ATOM 117 O ARG A 8 -6.933 -2.397 2.198 1.00 0.00 O ATOM 118 CB ARG A 8 -6.348 -2.678 4.848 1.00 0.00 C ATOM 119 CG ARG A 8 -6.446 -2.971 6.346 1.00 0.00 C ATOM 120 CD ARG A 8 -5.440 -2.132 7.135 1.00 0.00 C ATOM 121 NE ARG A 8 -5.969 -0.765 7.339 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.778 -0.414 8.348 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.156 -1.330 9.252 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.209 0.848 8.454 1.00 0.00 N ATOM 0 H ARG A 8 -9.164 -2.702 4.346 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.104 -0.668 4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.514 -3.595 4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.343 -2.332 4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.456 -2.759 6.696 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.262 -4.030 6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.240 -2.601 8.099 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.492 -2.087 6.599 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.701 -0.044 6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.828 -2.292 9.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.772 -1.064 10.021 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.922 1.544 7.766 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.825 1.114 9.223 1.00 0.00 H new ATOM 135 N LYS A 9 -7.819 -0.331 2.442 1.00 0.00 N ATOM 136 CA LYS A 9 -7.864 -0.060 1.013 1.00 0.00 C ATOM 137 C LYS A 9 -7.198 1.289 0.735 1.00 0.00 C ATOM 138 O LYS A 9 -6.397 1.411 -0.189 1.00 0.00 O ATOM 139 CB LYS A 9 -9.298 -0.158 0.495 1.00 0.00 C ATOM 140 CG LYS A 9 -9.342 -0.023 -1.029 1.00 0.00 C ATOM 141 CD LYS A 9 -9.819 -1.322 -1.681 1.00 0.00 C ATOM 142 CE LYS A 9 -9.508 -1.329 -3.179 1.00 0.00 C ATOM 143 NZ LYS A 9 -9.405 -2.719 -3.679 1.00 0.00 N ATOM 0 H LYS A 9 -8.167 0.426 3.031 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.300 -0.813 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.731 -1.113 0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.907 0.623 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.009 0.793 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.351 0.234 -1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.335 -2.173 -1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.892 -1.437 -1.528 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.290 -0.798 -3.722 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.574 -0.799 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.194 -2.707 -4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.643 -3.214 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.306 -3.213 -3.518 1.00 0.00 H new ATOM 153 N ILE A 10 -7.557 2.271 1.551 1.00 0.00 N ATOM 154 CA ILE A 10 -7.007 3.606 1.404 1.00 0.00 C ATOM 155 C ILE A 10 -5.478 3.527 1.416 1.00 0.00 C ATOM 156 O ILE A 10 -4.823 3.952 0.465 1.00 0.00 O ATOM 157 CB ILE A 10 -7.582 4.545 2.466 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.111 4.507 2.460 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.043 5.966 2.292 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.679 5.104 3.749 1.00 0.00 C ATOM 0 H ILE A 10 -8.223 2.167 2.316 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.298 4.033 0.444 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.255 4.195 3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.489 5.061 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.452 3.478 2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.468 6.613 3.060 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.957 5.957 2.385 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.320 6.342 1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.768 5.065 3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.319 4.532 4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.356 6.141 3.843 1.00 0.00 H new ATOM 171 N ALA A 11 -4.954 2.980 2.502 1.00 0.00 N ATOM 172 CA ALA A 11 -3.517 2.839 2.651 1.00 0.00 C ATOM 173 C ALA A 11 -3.064 1.534 1.992 1.00 0.00 C ATOM 174 O ALA A 11 -3.366 1.286 0.826 1.00 0.00 O ATOM 175 CB ALA A 11 -3.148 2.902 4.135 1.00 0.00 C ATOM 0 H ALA A 11 -5.500 2.629 3.288 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.998 3.657 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.069 2.796 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.463 3.860 4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.649 2.095 4.669 1.00 0.00 H new ATOM 181 N HIS A 12 -2.350 0.732 2.769 1.00 0.00 N ATOM 182 CA HIS A 12 -1.854 -0.542 2.276 1.00 0.00 C ATOM 183 C HIS A 12 -1.228 -0.347 0.894 1.00 0.00 C ATOM 184 O HIS A 12 -1.932 -0.085 -0.080 1.00 0.00 O ATOM 185 CB HIS A 12 -2.963 -1.594 2.281 1.00 0.00 C ATOM 186 CG HIS A 12 -2.856 -2.596 3.406 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.852 -2.547 4.361 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.632 -3.672 3.723 1.00 0.00 C ATOM 189 CE1 HIS A 12 -2.028 -3.552 5.204 1.00 0.00 C ATOM 190 NE2 HIS A 12 -3.132 -4.248 4.808 1.00 0.00 N ATOM 0 H HIS A 12 -2.103 0.940 3.737 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.075 -0.916 2.940 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.927 -1.090 2.348 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.948 -2.128 1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.507 -4.000 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.406 -3.781 6.057 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.511 -5.075 5.270 1.00 0.00 H new ATOM 197 N GLY A 13 0.090 -0.483 0.854 1.00 0.00 N ATOM 198 CA GLY A 13 0.819 -0.327 -0.393 1.00 0.00 C ATOM 199 C GLY A 13 1.443 1.068 -0.492 1.00 0.00 C ATOM 200 O GLY A 13 2.156 1.366 -1.449 1.00 0.00 O ATOM 0 H GLY A 13 0.671 -0.699 1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.600 -1.084 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.146 -0.489 -1.235 1.00 0.00 H new ATOM 204 N VAL A 14 1.150 1.883 0.510 1.00 0.00 N ATOM 205 CA VAL A 14 1.674 3.239 0.548 1.00 0.00 C ATOM 206 C VAL A 14 2.173 3.549 1.962 1.00 0.00 C ATOM 207 O VAL A 14 3.237 4.144 2.130 1.00 0.00 O ATOM 208 CB VAL A 14 0.608 4.224 0.062 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.231 4.745 1.229 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.245 5.379 -0.716 1.00 0.00 C ATOM 0 H VAL A 14 0.557 1.632 1.301 1.00 0.00 H new ATOM 0 HA VAL A 14 2.524 3.340 -0.127 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.059 3.690 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.980 5.443 0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.727 3.909 1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.416 5.255 1.943 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.467 6.065 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.944 5.910 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.778 4.985 -1.581 1.00 0.00 H new ATOM 220 N LYS A 15 1.383 3.131 2.939 1.00 0.00 N ATOM 221 CA LYS A 15 1.732 3.356 4.331 1.00 0.00 C ATOM 222 C LYS A 15 2.904 2.448 4.711 1.00 0.00 C ATOM 223 O LYS A 15 3.742 2.822 5.530 1.00 0.00 O ATOM 224 CB LYS A 15 0.503 3.182 5.226 1.00 0.00 C ATOM 225 CG LYS A 15 0.911 3.055 6.696 1.00 0.00 C ATOM 226 CD LYS A 15 1.286 4.419 7.279 1.00 0.00 C ATOM 227 CE LYS A 15 0.622 4.635 8.642 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.821 4.917 8.476 1.00 0.00 N ATOM 0 H LYS A 15 0.502 2.638 2.794 1.00 0.00 H new ATOM 0 HA LYS A 15 2.063 4.384 4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.165 4.034 5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.052 2.295 4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.090 2.623 7.269 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.756 2.372 6.785 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.369 4.489 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.980 5.208 6.592 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.756 3.749 9.263 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.103 5.464 9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.242 5.128 9.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.945 5.735 7.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.292 4.087 8.063 1.00 0.00 H new ATOM 238 N LYS A 16 2.924 1.275 4.099 1.00 0.00 N ATOM 239 CA LYS A 16 3.980 0.310 4.363 1.00 0.00 C ATOM 240 C LYS A 16 4.900 0.220 3.143 1.00 0.00 C ATOM 241 O LYS A 16 6.105 0.026 3.286 1.00 0.00 O ATOM 242 CB LYS A 16 3.384 -1.035 4.784 1.00 0.00 C ATOM 243 CG LYS A 16 1.872 -1.064 4.550 1.00 0.00 C ATOM 244 CD LYS A 16 1.148 -0.145 5.535 1.00 0.00 C ATOM 245 CE LYS A 16 0.513 -0.951 6.669 1.00 0.00 C ATOM 246 NZ LYS A 16 1.505 -1.216 7.734 1.00 0.00 N ATOM 0 H LYS A 16 2.227 0.969 3.421 1.00 0.00 H new ATOM 0 HA LYS A 16 4.594 0.637 5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.858 -1.839 4.221 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.596 -1.216 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.652 -0.754 3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.503 -2.084 4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.851 0.578 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.378 0.422 5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.335 -0.404 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.126 -1.893 6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.026 -1.628 8.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.222 -1.882 7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.965 -0.325 8.009 1.00 0.00 H new ATOM 256 N TYR A 17 4.295 0.367 1.974 1.00 0.00 N ATOM 257 CA TYR A 17 5.044 0.304 0.731 1.00 0.00 C ATOM 258 C TYR A 17 5.650 1.667 0.387 1.00 0.00 C ATOM 259 O TYR A 17 6.819 1.754 0.014 1.00 0.00 O ATOM 260 CB TYR A 17 4.035 -0.079 -0.352 1.00 0.00 C ATOM 261 CG TYR A 17 3.886 -1.588 -0.559 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.821 -2.432 0.532 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.819 -2.104 -1.837 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.682 -3.851 0.338 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.681 -3.525 -2.031 1.00 0.00 C ATOM 266 CZ TYR A 17 3.618 -4.328 -0.936 1.00 0.00 C ATOM 267 OH TYR A 17 3.487 -5.669 -1.120 1.00 0.00 O ATOM 0 H TYR A 17 3.294 0.530 1.861 1.00 0.00 H new ATOM 0 HA TYR A 17 5.862 -0.412 0.812 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.063 0.339 -0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.338 0.378 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.875 -2.027 1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.870 -1.444 -2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.630 -4.522 1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.629 -3.943 -3.025 1.00 0.00 H new ATOM 0 HH TYR A 17 3.453 -5.866 -2.079 1.00 0.00 H new ATOM 276 N GLY A 18 4.829 2.696 0.527 1.00 0.00 N ATOM 277 CA GLY A 18 5.268 4.049 0.235 1.00 0.00 C ATOM 278 C GLY A 18 6.625 4.336 0.882 1.00 0.00 C ATOM 279 O GLY A 18 7.513 4.901 0.246 1.00 0.00 O ATOM 0 H GLY A 18 3.861 2.620 0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.339 4.187 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.529 4.762 0.600 1.00 0.00 H new ATOM 308 N VAL A 21 10.268 2.276 -0.199 1.00 0.00 N ATOM 309 CA VAL A 21 10.590 2.572 -1.586 1.00 0.00 C ATOM 310 C VAL A 21 11.501 1.476 -2.139 1.00 0.00 C ATOM 311 O VAL A 21 11.748 0.473 -1.471 1.00 0.00 O ATOM 312 CB VAL A 21 11.202 3.972 -1.693 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.601 4.914 -0.647 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.725 3.913 -1.569 1.00 0.00 C ATOM 0 HA VAL A 21 9.686 2.580 -2.195 1.00 0.00 H new ATOM 0 HB VAL A 21 10.961 4.370 -2.679 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.052 5.901 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.525 4.990 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.797 4.522 0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.136 4.920 -1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.995 3.486 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.131 3.292 -2.367 1.00 0.00 H new ATOM 324 N LEU A 22 11.976 1.703 -3.354 1.00 0.00 N ATOM 325 CA LEU A 22 12.856 0.749 -4.005 1.00 0.00 C ATOM 326 C LEU A 22 12.037 -0.124 -4.958 1.00 0.00 C ATOM 327 O LEU A 22 12.100 0.048 -6.175 1.00 0.00 O ATOM 328 CB LEU A 22 13.644 -0.050 -2.965 1.00 0.00 C ATOM 329 CG LEU A 22 14.984 -0.624 -3.432 1.00 0.00 C ATOM 330 CD1 LEU A 22 16.133 0.333 -3.107 1.00 0.00 C ATOM 331 CD2 LEU A 22 15.216 -2.018 -2.848 1.00 0.00 C ATOM 0 H LEU A 22 11.768 2.535 -3.906 1.00 0.00 H new ATOM 0 HA LEU A 22 13.602 1.268 -4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.827 0.594 -2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.019 -0.874 -2.620 1.00 0.00 H new ATOM 0 HG LEU A 22 14.951 -0.731 -4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 22 17.074 -0.098 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.966 1.286 -3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 16.178 0.495 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.175 -2.403 -3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.221 -1.960 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.418 -2.686 -3.172 1.00 0.00 H new ATOM 342 N ARG A 23 11.286 -1.043 -4.369 1.00 0.00 N ATOM 343 CA ARG A 23 10.455 -1.944 -5.151 1.00 0.00 C ATOM 344 C ARG A 23 9.173 -1.235 -5.591 1.00 0.00 C ATOM 345 O ARG A 23 8.289 -1.853 -6.185 1.00 0.00 O ATOM 346 CB ARG A 23 10.089 -3.194 -4.346 1.00 0.00 C ATOM 347 CG ARG A 23 9.158 -2.843 -3.184 1.00 0.00 C ATOM 348 CD ARG A 23 9.040 -4.013 -2.205 1.00 0.00 C ATOM 349 NE ARG A 23 7.872 -4.851 -2.556 1.00 0.00 N ATOM 350 CZ ARG A 23 7.899 -5.835 -3.464 1.00 0.00 C ATOM 351 NH1 ARG A 23 9.035 -6.112 -4.119 1.00 0.00 N ATOM 352 NH2 ARG A 23 6.791 -6.546 -3.718 1.00 0.00 N ATOM 0 H ARG A 23 11.235 -1.183 -3.360 1.00 0.00 H new ATOM 0 HA ARG A 23 11.027 -2.246 -6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.605 -3.922 -4.997 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.995 -3.662 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.537 -1.964 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.171 -2.585 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.950 -4.613 -2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.936 -3.637 -1.187 1.00 0.00 H new ATOM 0 HE ARG A 23 6.991 -4.668 -2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.879 -5.573 -3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.055 -6.862 -4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.926 -6.338 -3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.813 -7.295 -4.410 1.00 0.00 H new ATOM 363 N ILE A 24 9.112 0.051 -5.285 1.00 0.00 N ATOM 364 CA ILE A 24 7.952 0.851 -5.642 1.00 0.00 C ATOM 365 C ILE A 24 8.415 2.133 -6.337 1.00 0.00 C ATOM 366 O ILE A 24 7.838 2.542 -7.342 1.00 0.00 O ATOM 367 CB ILE A 24 7.075 1.101 -4.415 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.919 1.555 -3.222 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.229 -0.131 -4.084 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.177 2.608 -2.395 1.00 0.00 C ATOM 0 H ILE A 24 9.847 0.560 -4.794 1.00 0.00 H new ATOM 0 HA ILE A 24 7.323 0.313 -6.351 1.00 0.00 H new ATOM 0 HB ILE A 24 6.384 1.911 -4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.159 0.697 -2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.865 1.965 -3.576 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.615 0.074 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.585 -0.368 -4.931 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.884 -0.978 -3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.798 2.914 -1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.960 3.475 -3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.243 2.186 -2.022 1.00 0.00 H new ATOM 381 N ILE A 25 9.455 2.731 -5.774 1.00 0.00 N ATOM 382 CA ILE A 25 10.002 3.957 -6.327 1.00 0.00 C ATOM 383 C ILE A 25 11.356 3.660 -6.975 1.00 0.00 C ATOM 384 O ILE A 25 11.795 4.385 -7.867 1.00 0.00 O ATOM 385 CB ILE A 25 10.063 5.049 -5.256 1.00 0.00 C ATOM 386 CG1 ILE A 25 9.159 4.702 -4.070 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.726 6.420 -5.851 1.00 0.00 C ATOM 388 CD1 ILE A 25 9.131 5.842 -3.050 1.00 0.00 C ATOM 0 H ILE A 25 9.933 2.389 -4.940 1.00 0.00 H new ATOM 0 HA ILE A 25 9.349 4.344 -7.109 1.00 0.00 H new ATOM 0 HB ILE A 25 11.084 5.103 -4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.148 4.502 -4.425 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.515 3.790 -3.591 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.776 7.178 -5.069 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.441 6.661 -6.637 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.720 6.397 -6.270 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.482 5.570 -2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.140 6.023 -2.679 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.751 6.746 -3.525 1.00 0.00 H new ATOM 399 N ARG A 26 11.981 2.591 -6.503 1.00 0.00 N ATOM 400 CA ARG A 26 13.275 2.188 -7.025 1.00 0.00 C ATOM 401 C ARG A 26 14.192 3.405 -7.167 1.00 0.00 C ATOM 402 O ARG A 26 15.196 3.351 -7.875 1.00 0.00 O ATOM 403 CB ARG A 26 13.131 1.505 -8.388 1.00 0.00 C ATOM 404 CG ARG A 26 11.707 0.986 -8.592 1.00 0.00 C ATOM 405 CD ARG A 26 11.702 -0.526 -8.827 1.00 0.00 C ATOM 406 NE ARG A 26 10.828 -0.858 -9.973 1.00 0.00 N ATOM 407 CZ ARG A 26 10.620 -2.102 -10.425 1.00 0.00 C ATOM 408 NH1 ARG A 26 11.223 -3.141 -9.828 1.00 0.00 N ATOM 409 NH2 ARG A 26 9.810 -2.309 -11.471 1.00 0.00 N ATOM 0 H ARG A 26 11.614 1.991 -5.764 1.00 0.00 H new ATOM 0 HA ARG A 26 13.711 1.480 -6.320 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.382 2.210 -9.181 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.837 0.678 -8.461 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.101 1.224 -7.718 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.251 1.491 -9.443 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.716 -0.876 -9.020 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.352 -1.040 -7.932 1.00 0.00 H new ATOM 0 HE ARG A 26 10.353 -0.091 -10.450 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.839 -2.984 -9.031 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.065 -4.088 -10.171 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.351 -1.519 -11.924 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.652 -3.256 -11.814 1.00 0.00 H new ATOM 420 N ILE A 27 13.814 4.474 -6.481 1.00 0.00 N ATOM 421 CA ILE A 27 14.591 5.702 -6.523 1.00 0.00 C ATOM 422 C ILE A 27 15.065 6.047 -5.109 1.00 0.00 C ATOM 423 O ILE A 27 16.252 6.283 -4.890 1.00 0.00 O ATOM 424 CB ILE A 27 13.790 6.819 -7.193 1.00 0.00 C ATOM 425 CG1 ILE A 27 13.291 6.385 -8.573 1.00 0.00 C ATOM 426 CG2 ILE A 27 14.605 8.113 -7.258 1.00 0.00 C ATOM 427 CD1 ILE A 27 11.784 6.613 -8.706 1.00 0.00 C ATOM 0 H ILE A 27 12.981 4.515 -5.894 1.00 0.00 H new ATOM 0 HA ILE A 27 15.483 5.570 -7.136 1.00 0.00 H new ATOM 0 HB ILE A 27 12.910 7.022 -6.583 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.817 6.944 -9.347 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.519 5.331 -8.731 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.013 8.892 -7.739 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.868 8.428 -6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.515 7.941 -7.833 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.454 6.297 -9.696 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.260 6.033 -7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.563 7.672 -8.571 1.00 0.00 H new ATOM 438 N ALA A 28 14.113 6.065 -4.188 1.00 0.00 N ATOM 439 CA ALA A 28 14.419 6.377 -2.802 1.00 0.00 C ATOM 440 C ALA A 28 14.930 7.816 -2.710 1.00 0.00 C ATOM 441 O ALA A 28 15.807 8.117 -1.900 1.00 0.00 O ATOM 442 CB ALA A 28 15.430 5.364 -2.260 1.00 0.00 C ATOM 0 H ALA A 28 13.130 5.869 -4.374 1.00 0.00 H new ATOM 0 HA ALA A 28 13.523 6.304 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.659 5.599 -1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.008 4.361 -2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.344 5.410 -2.852 1.00 0.00 H new ATOM 448 N GLY A 29 14.363 8.668 -3.551 1.00 0.00 N ATOM 449 CA GLY A 29 14.751 10.069 -3.575 1.00 0.00 C ATOM 450 C GLY A 29 14.793 10.650 -2.160 1.00 0.00 C ATOM 451 O GLY A 29 13.893 10.405 -1.358 1.00 0.00 O ATOM 0 H GLY A 29 13.637 8.415 -4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.730 10.171 -4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.046 10.635 -4.184 1.00 0.00 H new