USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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= -11.7! C(o=-12!,f=-22!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0.842 (180deg=0.813) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -13.843 1.992 4.050 1.00 0.00 N ATOM 69 CA ARG A 5 -13.155 3.011 3.275 1.00 0.00 C ATOM 70 C ARG A 5 -12.187 3.791 4.166 1.00 0.00 C ATOM 71 O ARG A 5 -11.109 4.179 3.721 1.00 0.00 O ATOM 72 CB ARG A 5 -14.151 3.983 2.639 1.00 0.00 C ATOM 73 CG ARG A 5 -14.570 3.508 1.247 1.00 0.00 C ATOM 74 CD ARG A 5 -14.589 4.670 0.253 1.00 0.00 C ATOM 75 NE ARG A 5 -15.964 4.886 -0.248 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.378 6.010 -0.849 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.523 7.027 -1.028 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.645 6.117 -1.271 1.00 0.00 N ATOM 0 HA ARG A 5 -12.599 2.509 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.031 4.075 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.703 4.974 2.569 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.881 2.739 0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.559 3.052 1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.222 5.577 0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.919 4.458 -0.580 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.640 4.132 -0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.558 6.945 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.837 7.883 -1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.295 5.343 -1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.960 6.973 -1.728 1.00 0.00 H new ATOM 89 N LEU A 6 -12.607 3.997 5.405 1.00 0.00 N ATOM 90 CA LEU A 6 -11.790 4.725 6.361 1.00 0.00 C ATOM 91 C LEU A 6 -10.664 3.817 6.858 1.00 0.00 C ATOM 92 O LEU A 6 -9.494 4.191 6.810 1.00 0.00 O ATOM 93 CB LEU A 6 -12.661 5.296 7.481 1.00 0.00 C ATOM 94 CG LEU A 6 -13.675 6.363 7.066 1.00 0.00 C ATOM 95 CD1 LEU A 6 -14.875 6.376 8.015 1.00 0.00 C ATOM 96 CD2 LEU A 6 -13.012 7.739 6.961 1.00 0.00 C ATOM 0 H LEU A 6 -13.503 3.672 5.769 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.319 5.585 5.885 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.201 4.473 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.007 5.722 8.242 1.00 0.00 H new ATOM 0 HG LEU A 6 -14.051 6.111 6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -15.581 7.143 7.698 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -15.364 5.402 7.996 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.535 6.592 9.028 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.755 8.479 6.664 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.591 8.015 7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.217 7.704 6.216 1.00 0.00 H new ATOM 107 N GLY A 7 -11.057 2.640 7.322 1.00 0.00 N ATOM 108 CA GLY A 7 -10.096 1.675 7.827 1.00 0.00 C ATOM 109 C GLY A 7 -8.882 1.574 6.900 1.00 0.00 C ATOM 110 O GLY A 7 -7.981 2.410 6.957 1.00 0.00 O ATOM 0 H GLY A 7 -12.029 2.333 7.359 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.772 1.967 8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.570 0.698 7.919 1.00 0.00 H new ATOM 114 N ARG A 8 -8.898 0.543 6.068 1.00 0.00 N ATOM 115 CA ARG A 8 -7.810 0.321 5.131 1.00 0.00 C ATOM 116 C ARG A 8 -8.361 0.124 3.716 1.00 0.00 C ATOM 117 O ARG A 8 -8.571 -1.006 3.279 1.00 0.00 O ATOM 118 CB ARG A 8 -6.985 -0.905 5.523 1.00 0.00 C ATOM 119 CG ARG A 8 -5.995 -0.566 6.640 1.00 0.00 C ATOM 120 CD ARG A 8 -6.052 -1.608 7.758 1.00 0.00 C ATOM 121 NE ARG A 8 -7.095 -1.240 8.741 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.143 -1.706 9.996 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.207 -2.562 10.429 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.127 -1.317 10.819 1.00 0.00 N ATOM 0 H ARG A 8 -9.647 -0.148 6.023 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.167 1.200 5.157 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.649 -1.705 5.851 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.444 -1.277 4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.985 -0.519 6.233 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.222 0.420 7.045 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.266 -2.591 7.339 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.083 -1.676 8.252 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.823 -0.591 8.444 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.458 -2.858 9.803 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.243 -2.917 11.385 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.840 -0.666 10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.163 -1.672 11.774 1.00 0.00 H new ATOM 135 N LYS A 9 -8.578 1.244 3.040 1.00 0.00 N ATOM 136 CA LYS A 9 -9.098 1.210 1.683 1.00 0.00 C ATOM 137 C LYS A 9 -8.166 1.999 0.763 1.00 0.00 C ATOM 138 O LYS A 9 -7.789 1.518 -0.304 1.00 0.00 O ATOM 139 CB LYS A 9 -10.550 1.698 1.655 1.00 0.00 C ATOM 140 CG LYS A 9 -10.972 2.076 0.235 1.00 0.00 C ATOM 141 CD LYS A 9 -11.249 3.577 0.127 1.00 0.00 C ATOM 142 CE LYS A 9 -11.235 4.034 -1.333 1.00 0.00 C ATOM 143 NZ LYS A 9 -11.096 5.505 -1.413 1.00 0.00 N ATOM 0 H LYS A 9 -8.403 2.180 3.407 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.121 0.186 1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.207 0.918 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.661 2.560 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.188 1.796 -0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.865 1.517 -0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.217 3.805 0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.499 4.130 0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.411 3.555 -1.862 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.155 3.722 -1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.088 5.799 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.896 5.956 -0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.206 5.795 -0.960 1.00 0.00 H new ATOM 153 N ILE A 10 -7.820 3.197 1.211 1.00 0.00 N ATOM 154 CA ILE A 10 -6.938 4.057 0.440 1.00 0.00 C ATOM 155 C ILE A 10 -5.765 3.231 -0.094 1.00 0.00 C ATOM 156 O ILE A 10 -5.475 3.260 -1.289 1.00 0.00 O ATOM 157 CB ILE A 10 -6.508 5.267 1.272 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.727 6.031 1.798 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.565 6.172 0.477 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.339 6.947 2.961 1.00 0.00 C ATOM 0 H ILE A 10 -8.134 3.592 2.097 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.463 4.463 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.954 4.906 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.164 6.623 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.490 5.325 2.125 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.275 7.024 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.675 5.610 0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.072 6.527 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.222 7.478 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.924 6.349 3.772 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.594 7.667 2.624 1.00 0.00 H new ATOM 171 N ALA A 11 -5.125 2.516 0.818 1.00 0.00 N ATOM 172 CA ALA A 11 -3.989 1.684 0.454 1.00 0.00 C ATOM 173 C ALA A 11 -3.697 0.702 1.590 1.00 0.00 C ATOM 174 O ALA A 11 -4.337 0.751 2.639 1.00 0.00 O ATOM 175 CB ALA A 11 -2.788 2.572 0.128 1.00 0.00 C ATOM 0 H ALA A 11 -5.370 2.495 1.808 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.213 1.099 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.937 1.948 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.037 3.230 -0.705 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.532 3.173 1.001 1.00 0.00 H new ATOM 181 N HIS A 12 -2.728 -0.167 1.344 1.00 0.00 N ATOM 182 CA HIS A 12 -2.343 -1.161 2.333 1.00 0.00 C ATOM 183 C HIS A 12 -0.842 -1.439 2.222 1.00 0.00 C ATOM 184 O HIS A 12 -0.150 -1.540 3.233 1.00 0.00 O ATOM 185 CB HIS A 12 -3.194 -2.423 2.195 1.00 0.00 C ATOM 186 CG HIS A 12 -2.571 -3.491 1.329 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.268 -3.417 0.868 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.084 -4.661 0.849 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.020 -4.497 0.141 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.146 -5.267 0.129 1.00 0.00 N ATOM 0 H HIS A 12 -2.197 -0.204 0.474 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.532 -0.776 3.335 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.378 -2.835 3.187 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.164 -2.151 1.778 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.083 -5.032 1.025 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.089 -4.727 -0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.251 -6.160 -0.353 1.00 0.00 H new ATOM 197 N GLY A 13 -0.385 -1.558 0.985 1.00 0.00 N ATOM 198 CA GLY A 13 1.020 -1.824 0.729 1.00 0.00 C ATOM 199 C GLY A 13 1.847 -0.541 0.822 1.00 0.00 C ATOM 200 O GLY A 13 3.070 -0.594 0.949 1.00 0.00 O ATOM 0 H GLY A 13 -0.963 -1.475 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.392 -2.554 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.136 -2.264 -0.261 1.00 0.00 H new ATOM 204 N VAL A 14 1.147 0.583 0.757 1.00 0.00 N ATOM 205 CA VAL A 14 1.802 1.877 0.832 1.00 0.00 C ATOM 206 C VAL A 14 2.415 2.053 2.222 1.00 0.00 C ATOM 207 O VAL A 14 3.444 2.708 2.372 1.00 0.00 O ATOM 208 CB VAL A 14 0.811 2.985 0.469 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.067 3.349 1.670 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.541 4.218 -0.069 1.00 0.00 C ATOM 0 H VAL A 14 0.133 0.623 0.653 1.00 0.00 H new ATOM 0 HA VAL A 14 2.616 1.937 0.109 1.00 0.00 H new ATOM 0 HB VAL A 14 0.161 2.609 -0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.763 4.139 1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.627 2.470 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.563 3.697 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.814 4.991 -0.320 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.225 4.596 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.104 3.947 -0.962 1.00 0.00 H new ATOM 220 N LYS A 15 1.756 1.456 3.204 1.00 0.00 N ATOM 221 CA LYS A 15 2.222 1.538 4.579 1.00 0.00 C ATOM 222 C LYS A 15 3.608 0.896 4.680 1.00 0.00 C ATOM 223 O LYS A 15 4.383 1.225 5.577 1.00 0.00 O ATOM 224 CB LYS A 15 1.192 0.932 5.532 1.00 0.00 C ATOM 225 CG LYS A 15 0.514 2.019 6.370 1.00 0.00 C ATOM 226 CD LYS A 15 -0.370 1.402 7.454 1.00 0.00 C ATOM 227 CE LYS A 15 -1.768 2.027 7.444 1.00 0.00 C ATOM 228 NZ LYS A 15 -2.717 1.162 6.712 1.00 0.00 N ATOM 0 H LYS A 15 0.902 0.913 3.075 1.00 0.00 H new ATOM 0 HA LYS A 15 2.328 2.579 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.441 0.386 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.679 0.212 6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.271 2.654 6.831 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.088 2.658 5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.448 0.326 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.091 1.548 8.431 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.115 2.173 8.467 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.729 3.011 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.660 1.601 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.393 1.044 5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.767 0.232 7.175 1.00 0.00 H new ATOM 238 N LYS A 16 3.877 -0.007 3.750 1.00 0.00 N ATOM 239 CA LYS A 16 5.154 -0.698 3.725 1.00 0.00 C ATOM 240 C LYS A 16 5.983 -0.185 2.546 1.00 0.00 C ATOM 241 O LYS A 16 7.192 0.001 2.669 1.00 0.00 O ATOM 242 CB LYS A 16 4.943 -2.214 3.714 1.00 0.00 C ATOM 243 CG LYS A 16 3.508 -2.566 3.319 1.00 0.00 C ATOM 244 CD LYS A 16 2.513 -2.072 4.370 1.00 0.00 C ATOM 245 CE LYS A 16 1.627 -3.217 4.867 1.00 0.00 C ATOM 246 NZ LYS A 16 0.482 -2.687 5.643 1.00 0.00 N ATOM 0 H LYS A 16 3.232 -0.276 3.007 1.00 0.00 H new ATOM 0 HA LYS A 16 5.720 -0.484 4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.640 -2.676 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.163 -2.622 4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.273 -2.120 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.414 -3.646 3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.053 -1.634 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.891 -1.284 3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.262 -3.797 4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.213 -3.895 5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.071 -3.478 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.835 -2.097 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.123 -2.113 5.021 1.00 0.00 H new ATOM 256 N TYR A 17 5.299 0.029 1.432 1.00 0.00 N ATOM 257 CA TYR A 17 5.958 0.517 0.233 1.00 0.00 C ATOM 258 C TYR A 17 6.138 2.036 0.285 1.00 0.00 C ATOM 259 O TYR A 17 7.214 2.548 -0.019 1.00 0.00 O ATOM 260 CB TYR A 17 5.029 0.166 -0.932 1.00 0.00 C ATOM 261 CG TYR A 17 5.264 -1.229 -1.515 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.612 -2.276 -0.685 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.128 -1.441 -2.872 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.832 -3.588 -1.234 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.350 -2.754 -3.421 1.00 0.00 C ATOM 266 CZ TYR A 17 5.690 -3.762 -2.576 1.00 0.00 C ATOM 267 OH TYR A 17 5.898 -5.003 -3.094 1.00 0.00 O ATOM 0 H TYR A 17 4.296 -0.127 1.335 1.00 0.00 H new ATOM 0 HA TYR A 17 6.946 0.069 0.130 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.995 0.238 -0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.158 0.906 -1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.719 -2.110 0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.855 -0.623 -3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.104 -4.416 -0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.248 -2.933 -4.481 1.00 0.00 H new ATOM 0 HH TYR A 17 5.761 -4.980 -4.064 1.00 0.00 H new ATOM 276 N GLY A 18 5.068 2.713 0.673 1.00 0.00 N ATOM 277 CA GLY A 18 5.092 4.162 0.771 1.00 0.00 C ATOM 278 C GLY A 18 6.360 4.643 1.482 1.00 0.00 C ATOM 279 O GLY A 18 7.040 5.547 1.002 1.00 0.00 O ATOM 0 H GLY A 18 4.177 2.284 0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.042 4.598 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.213 4.508 1.314 1.00 0.00 H new ATOM 308 N VAL A 21 9.861 3.800 -0.199 1.00 0.00 N ATOM 309 CA VAL A 21 9.905 4.392 -1.524 1.00 0.00 C ATOM 310 C VAL A 21 10.947 3.658 -2.372 1.00 0.00 C ATOM 311 O VAL A 21 11.987 3.242 -1.860 1.00 0.00 O ATOM 312 CB VAL A 21 10.171 5.895 -1.420 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.447 6.302 0.029 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.321 6.315 -2.338 1.00 0.00 C ATOM 0 HA VAL A 21 8.942 4.281 -2.022 1.00 0.00 H new ATOM 0 HB VAL A 21 9.274 6.418 -1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.633 7.375 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.583 6.056 0.647 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.321 5.766 0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.488 7.388 -2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.227 5.780 -2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.068 6.077 -3.371 1.00 0.00 H new ATOM 324 N LEU A 22 10.636 3.523 -3.652 1.00 0.00 N ATOM 325 CA LEU A 22 11.531 2.847 -4.575 1.00 0.00 C ATOM 326 C LEU A 22 10.797 2.581 -5.889 1.00 0.00 C ATOM 327 O LEU A 22 11.047 3.251 -6.891 1.00 0.00 O ATOM 328 CB LEU A 22 12.113 1.588 -3.930 1.00 0.00 C ATOM 329 CG LEU A 22 12.551 0.483 -4.894 1.00 0.00 C ATOM 330 CD1 LEU A 22 14.011 0.093 -4.653 1.00 0.00 C ATOM 331 CD2 LEU A 22 11.613 -0.724 -4.804 1.00 0.00 C ATOM 0 H LEU A 22 9.775 3.871 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 22 12.385 3.482 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.973 1.877 -3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.369 1.175 -3.249 1.00 0.00 H new ATOM 0 HG LEU A 22 12.485 0.869 -5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.297 -0.694 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.650 0.963 -4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.127 -0.268 -3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.945 -1.496 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.626 -1.120 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.599 -0.417 -5.061 1.00 0.00 H new ATOM 342 N ARG A 23 9.905 1.602 -5.845 1.00 0.00 N ATOM 343 CA ARG A 23 9.131 1.240 -7.022 1.00 0.00 C ATOM 344 C ARG A 23 7.798 1.988 -7.031 1.00 0.00 C ATOM 345 O ARG A 23 6.933 1.710 -7.860 1.00 0.00 O ATOM 346 CB ARG A 23 8.865 -0.266 -7.061 1.00 0.00 C ATOM 347 CG ARG A 23 8.138 -0.727 -5.798 1.00 0.00 C ATOM 348 CD ARG A 23 7.372 -2.029 -6.051 1.00 0.00 C ATOM 349 NE ARG A 23 8.103 -2.864 -7.030 1.00 0.00 N ATOM 350 CZ ARG A 23 7.539 -3.844 -7.750 1.00 0.00 C ATOM 351 NH1 ARG A 23 6.237 -4.118 -7.605 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.280 -4.550 -8.616 1.00 0.00 N ATOM 0 H ARG A 23 9.701 1.048 -5.013 1.00 0.00 H new ATOM 0 HA ARG A 23 9.712 1.518 -7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.267 -0.511 -7.939 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.808 -0.803 -7.158 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.858 -0.875 -4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.446 0.048 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.248 -2.575 -5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.373 -1.806 -6.425 1.00 0.00 H new ATOM 0 HE ARG A 23 9.098 -2.683 -7.165 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.673 -3.581 -6.946 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.809 -4.864 -8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.272 -4.341 -8.727 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.851 -5.296 -9.164 1.00 0.00 H new ATOM 363 N ILE A 24 7.674 2.924 -6.101 1.00 0.00 N ATOM 364 CA ILE A 24 6.458 3.713 -5.992 1.00 0.00 C ATOM 365 C ILE A 24 6.812 5.198 -6.086 1.00 0.00 C ATOM 366 O ILE A 24 6.166 5.950 -6.816 1.00 0.00 O ATOM 367 CB ILE A 24 5.691 3.343 -4.723 1.00 0.00 C ATOM 368 CG1 ILE A 24 6.637 3.207 -3.528 1.00 0.00 C ATOM 369 CG2 ILE A 24 4.854 2.078 -4.937 1.00 0.00 C ATOM 370 CD1 ILE A 24 5.969 3.697 -2.241 1.00 0.00 C ATOM 0 H ILE A 24 8.395 3.154 -5.417 1.00 0.00 H new ATOM 0 HA ILE A 24 5.783 3.491 -6.819 1.00 0.00 H new ATOM 0 HB ILE A 24 4.999 4.154 -4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.936 2.165 -3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.545 3.781 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.318 1.837 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.138 2.247 -5.741 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.509 1.249 -5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.663 3.589 -1.407 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.693 4.746 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.074 3.105 -2.047 1.00 0.00 H new ATOM 381 N ILE A 25 7.836 5.579 -5.336 1.00 0.00 N ATOM 382 CA ILE A 25 8.283 6.963 -5.324 1.00 0.00 C ATOM 383 C ILE A 25 9.668 7.049 -5.966 1.00 0.00 C ATOM 384 O ILE A 25 9.960 7.996 -6.697 1.00 0.00 O ATOM 385 CB ILE A 25 8.222 7.532 -3.907 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.440 6.605 -2.975 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.653 8.954 -3.912 1.00 0.00 C ATOM 388 CD1 ILE A 25 7.122 7.300 -1.650 1.00 0.00 C ATOM 0 H ILE A 25 8.369 4.954 -4.732 1.00 0.00 H new ATOM 0 HA ILE A 25 7.617 7.587 -5.919 1.00 0.00 H new ATOM 0 HB ILE A 25 9.239 7.592 -3.519 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.514 6.295 -3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.019 5.701 -2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.620 9.336 -2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.288 9.598 -4.520 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.645 8.941 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.566 6.619 -1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.051 7.587 -1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.522 8.190 -1.841 1.00 0.00 H new ATOM 399 N ARG A 26 10.489 6.052 -5.668 1.00 0.00 N ATOM 400 CA ARG A 26 11.837 6.005 -6.206 1.00 0.00 C ATOM 401 C ARG A 26 12.509 7.373 -6.075 1.00 0.00 C ATOM 402 O ARG A 26 13.540 7.625 -6.697 1.00 0.00 O ATOM 403 CB ARG A 26 11.829 5.586 -7.677 1.00 0.00 C ATOM 404 CG ARG A 26 10.404 5.324 -8.165 1.00 0.00 C ATOM 405 CD ARG A 26 10.387 4.258 -9.263 1.00 0.00 C ATOM 406 NE ARG A 26 10.087 4.884 -10.570 1.00 0.00 N ATOM 407 CZ ARG A 26 8.958 5.547 -10.845 1.00 0.00 C ATOM 408 NH1 ARG A 26 8.010 5.676 -9.905 1.00 0.00 N ATOM 409 NH2 ARG A 26 8.771 6.081 -12.060 1.00 0.00 N ATOM 0 H ARG A 26 10.245 5.270 -5.060 1.00 0.00 H new ATOM 0 HA ARG A 26 12.397 5.266 -5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.287 6.367 -8.284 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.432 4.687 -7.806 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.784 5.000 -7.329 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.970 6.249 -8.545 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.352 3.752 -9.305 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.639 3.499 -9.033 1.00 0.00 H new ATOM 0 HE ARG A 26 10.786 4.805 -11.309 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.150 5.269 -8.980 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.149 6.182 -10.115 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.490 5.982 -12.777 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.910 6.586 -12.268 1.00 0.00 H new ATOM 420 N ILE A 27 11.895 8.223 -5.263 1.00 0.00 N ATOM 421 CA ILE A 27 12.422 9.559 -5.043 1.00 0.00 C ATOM 422 C ILE A 27 12.709 9.749 -3.553 1.00 0.00 C ATOM 423 O ILE A 27 13.797 10.187 -3.178 1.00 0.00 O ATOM 424 CB ILE A 27 11.474 10.611 -5.626 1.00 0.00 C ATOM 425 CG1 ILE A 27 11.126 10.288 -7.081 1.00 0.00 C ATOM 426 CG2 ILE A 27 12.056 12.017 -5.474 1.00 0.00 C ATOM 427 CD1 ILE A 27 9.611 10.279 -7.292 1.00 0.00 C ATOM 0 H ILE A 27 11.039 8.012 -4.750 1.00 0.00 H new ATOM 0 HA ILE A 27 13.368 9.688 -5.570 1.00 0.00 H new ATOM 0 HB ILE A 27 10.543 10.585 -5.059 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.584 11.025 -7.741 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.540 9.317 -7.351 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.363 12.745 -5.896 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.211 12.234 -4.417 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.009 12.075 -6.000 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.390 10.047 -8.334 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.158 9.525 -6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.203 11.259 -7.044 1.00 0.00 H new ATOM 438 N ALA A 28 11.716 9.413 -2.743 1.00 0.00 N ATOM 439 CA ALA A 28 11.850 9.542 -1.301 1.00 0.00 C ATOM 440 C ALA A 28 11.926 11.025 -0.932 1.00 0.00 C ATOM 441 O ALA A 28 12.732 11.418 -0.089 1.00 0.00 O ATOM 442 CB ALA A 28 13.076 8.759 -0.830 1.00 0.00 C ATOM 0 H ALA A 28 10.815 9.052 -3.057 1.00 0.00 H new ATOM 0 HA ALA A 28 10.982 9.121 -0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.176 8.856 0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.958 7.707 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.969 9.155 -1.314 1.00 0.00 H new ATOM 448 N GLY A 29 11.079 11.810 -1.580 1.00 0.00 N ATOM 449 CA GLY A 29 11.040 13.239 -1.329 1.00 0.00 C ATOM 450 C GLY A 29 11.167 13.539 0.166 1.00 0.00 C ATOM 451 O GLY A 29 10.268 14.130 0.762 1.00 0.00 O ATOM 0 H GLY A 29 10.413 11.482 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.849 13.729 -1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.105 13.653 -1.708 1.00 0.00 H new