USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 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 4 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.037) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 170:sc= -1.97! USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 94:sc= 0.445 USER MOD ----------------------------------------------------------------- ATOM 60 N HIS A 4 -2.415 9.931 0.727 1.00 0.00 N ATOM 61 CA HIS A 4 -2.205 8.705 -0.098 1.00 0.00 C ATOM 62 C HIS A 4 -0.860 8.054 0.237 1.00 0.00 C ATOM 63 O HIS A 4 -0.689 6.859 0.096 1.00 0.00 O ATOM 64 CB HIS A 4 -2.218 9.191 -1.545 1.00 0.00 C ATOM 65 CG HIS A 4 -3.548 8.868 -2.170 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.692 8.649 -3.531 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.802 8.724 -1.632 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.990 8.387 -3.765 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.712 8.419 -2.640 1.00 0.00 N ATOM 0 HA HIS A 4 -2.972 7.953 0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.039 10.266 -1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.415 8.715 -2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.046 8.831 -0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.399 8.176 -4.742 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.714 8.255 -2.542 1.00 0.00 H new ATOM 77 N ILE A 5 0.094 8.823 0.684 1.00 0.00 N ATOM 78 CA ILE A 5 1.421 8.227 1.031 1.00 0.00 C ATOM 79 C ILE A 5 1.258 7.345 2.267 1.00 0.00 C ATOM 80 O ILE A 5 1.926 6.344 2.430 1.00 0.00 O ATOM 81 CB ILE A 5 2.364 9.410 1.317 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.178 9.904 2.757 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.059 10.557 0.356 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.003 9.033 3.707 1.00 0.00 C ATOM 0 H ILE A 5 0.017 9.830 0.824 1.00 0.00 H new ATOM 0 HA ILE A 5 1.822 7.607 0.229 1.00 0.00 H new ATOM 0 HB ILE A 5 3.392 9.074 1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.490 10.945 2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.124 9.864 3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.729 11.392 0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.204 10.220 -0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.026 10.879 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.871 9.384 4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.670 7.998 3.633 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.057 9.096 3.435 1.00 0.00 H new ATOM 96 N PHE A 6 0.362 7.720 3.132 1.00 0.00 N ATOM 97 CA PHE A 6 0.129 6.916 4.365 1.00 0.00 C ATOM 98 C PHE A 6 -0.598 5.617 4.013 1.00 0.00 C ATOM 99 O PHE A 6 -0.482 4.622 4.701 1.00 0.00 O ATOM 100 CB PHE A 6 -0.749 7.798 5.254 1.00 0.00 C ATOM 101 CG PHE A 6 0.107 8.835 5.936 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.983 8.453 6.959 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.024 10.177 5.549 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.777 9.414 7.594 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.819 11.139 6.185 1.00 0.00 C ATOM 106 CZ PHE A 6 1.696 10.756 7.207 1.00 0.00 C ATOM 0 H PHE A 6 -0.222 8.551 3.040 1.00 0.00 H new ATOM 0 HA PHE A 6 1.059 6.638 4.861 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.519 8.284 4.655 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.261 7.188 5.998 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.046 7.417 7.258 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.653 10.471 4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.453 9.120 8.383 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.756 12.175 5.887 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.310 11.497 7.697 1.00 0.00 H new ATOM 116 N ARG A 7 -1.346 5.616 2.943 1.00 0.00 N ATOM 117 CA ARG A 7 -2.076 4.378 2.547 1.00 0.00 C ATOM 118 C ARG A 7 -1.157 3.467 1.731 1.00 0.00 C ATOM 119 O ARG A 7 -1.053 2.284 1.986 1.00 0.00 O ATOM 120 CB ARG A 7 -3.250 4.860 1.694 1.00 0.00 C ATOM 121 CG ARG A 7 -3.898 6.078 2.353 1.00 0.00 C ATOM 122 CD ARG A 7 -5.404 5.849 2.483 1.00 0.00 C ATOM 123 NE ARG A 7 -6.003 6.575 1.329 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.631 5.912 0.396 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.002 5.003 -0.296 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.889 6.161 0.155 1.00 0.00 N ATOM 0 H ARG A 7 -1.483 6.417 2.327 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.413 3.803 3.410 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.904 5.117 0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.983 4.061 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.460 6.249 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.706 6.971 1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.646 4.787 2.450 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.782 6.233 3.431 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.923 7.590 1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.018 4.809 -0.109 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.494 4.486 -1.025 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.381 6.873 0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.381 5.644 -0.574 1.00 0.00 H new ATOM 140 N ALA A 8 -0.488 4.012 0.753 1.00 0.00 N ATOM 141 CA ALA A 8 0.426 3.179 -0.079 1.00 0.00 C ATOM 142 C ALA A 8 1.453 2.474 0.813 1.00 0.00 C ATOM 143 O ALA A 8 1.600 1.270 0.772 1.00 0.00 O ATOM 144 CB ALA A 8 1.120 4.166 -1.018 1.00 0.00 C ATOM 0 H ALA A 8 -0.534 4.997 0.494 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.107 2.403 -0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.812 3.627 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.373 4.674 -1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.670 4.901 -0.431 1.00 0.00 H new ATOM 150 N ILE A 9 2.162 3.216 1.620 1.00 0.00 N ATOM 151 CA ILE A 9 3.176 2.588 2.515 1.00 0.00 C ATOM 152 C ILE A 9 2.511 1.542 3.411 1.00 0.00 C ATOM 153 O ILE A 9 2.970 0.423 3.526 1.00 0.00 O ATOM 154 CB ILE A 9 3.729 3.738 3.355 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.466 4.725 2.447 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.700 3.188 4.400 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.698 6.035 3.203 1.00 0.00 C ATOM 0 H ILE A 9 2.083 4.230 1.698 1.00 0.00 H new ATOM 0 HA ILE A 9 3.961 2.077 1.957 1.00 0.00 H new ATOM 0 HB ILE A 9 2.906 4.248 3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.419 4.302 2.129 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.883 4.911 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.094 4.009 4.999 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.177 2.485 5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.522 2.677 3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.223 6.739 2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.738 6.459 3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.298 5.841 4.092 1.00 0.00 H new ATOM 169 N VAL A 10 1.430 1.897 4.047 1.00 0.00 N ATOM 170 CA VAL A 10 0.735 0.919 4.933 1.00 0.00 C ATOM 171 C VAL A 10 0.375 -0.341 4.138 1.00 0.00 C ATOM 172 O VAL A 10 0.550 -1.450 4.601 1.00 0.00 O ATOM 173 CB VAL A 10 -0.528 1.643 5.403 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.551 0.624 5.909 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.168 2.607 6.537 1.00 0.00 C ATOM 0 H VAL A 10 0.998 2.819 3.993 1.00 0.00 H new ATOM 0 HA VAL A 10 1.354 0.600 5.771 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.956 2.199 4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.449 1.145 6.243 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.809 -0.064 5.104 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.126 0.064 6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.066 3.124 6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.261 2.047 7.368 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.558 3.337 6.178 1.00 0.00 H new ATOM 185 N HIS A 11 -0.130 -0.176 2.947 1.00 0.00 N ATOM 186 CA HIS A 11 -0.506 -1.359 2.121 1.00 0.00 C ATOM 187 C HIS A 11 0.720 -2.234 1.848 1.00 0.00 C ATOM 188 O HIS A 11 0.814 -3.350 2.320 1.00 0.00 O ATOM 189 CB HIS A 11 -1.049 -0.776 0.817 1.00 0.00 C ATOM 190 CG HIS A 11 -2.513 -1.101 0.694 1.00 0.00 C ATOM 191 ND1 HIS A 11 -2.991 -2.019 -0.228 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.614 -0.640 1.370 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.327 -2.081 -0.083 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.759 -1.260 0.878 1.00 0.00 N ATOM 0 H HIS A 11 -0.299 0.729 2.508 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.238 -1.992 2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.903 0.304 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.502 -1.185 -0.032 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.595 0.093 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.972 -2.717 -0.672 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.721 -1.118 1.185 1.00 0.00 H new ATOM 202 N VAL A 12 1.659 -1.739 1.087 1.00 0.00 N ATOM 203 CA VAL A 12 2.873 -2.551 0.785 1.00 0.00 C ATOM 204 C VAL A 12 3.373 -3.245 2.055 1.00 0.00 C ATOM 205 O VAL A 12 3.755 -4.398 2.034 1.00 0.00 O ATOM 206 CB VAL A 12 3.908 -1.547 0.272 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.097 -0.431 1.300 1.00 0.00 C ATOM 208 CG2 VAL A 12 5.242 -2.261 0.046 1.00 0.00 C ATOM 0 H VAL A 12 1.638 -0.812 0.663 1.00 0.00 H new ATOM 0 HA VAL A 12 2.675 -3.335 0.054 1.00 0.00 H new ATOM 0 HB VAL A 12 3.559 -1.118 -0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.835 0.282 0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.148 0.080 1.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.444 -0.858 2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.980 -1.547 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.588 -2.691 0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.110 -3.054 -0.690 1.00 0.00 H new ATOM 218 N ALA A 13 3.371 -2.553 3.161 1.00 0.00 N ATOM 219 CA ALA A 13 3.844 -3.179 4.431 1.00 0.00 C ATOM 220 C ALA A 13 2.775 -4.128 4.979 1.00 0.00 C ATOM 221 O ALA A 13 2.991 -5.318 5.100 1.00 0.00 O ATOM 222 CB ALA A 13 4.069 -2.010 5.389 1.00 0.00 C ATOM 0 H ALA A 13 3.064 -1.584 3.242 1.00 0.00 H new ATOM 0 HA ALA A 13 4.750 -3.768 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.419 -2.389 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.816 -1.335 4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.132 -1.471 5.531 1.00 0.00 H new ATOM 228 N LYS A 14 1.623 -3.613 5.311 1.00 0.00 N ATOM 229 CA LYS A 14 0.542 -4.489 5.847 1.00 0.00 C ATOM 230 C LYS A 14 0.271 -5.641 4.875 1.00 0.00 C ATOM 231 O LYS A 14 0.318 -6.798 5.238 1.00 0.00 O ATOM 232 CB LYS A 14 -0.683 -3.581 5.958 1.00 0.00 C ATOM 233 CG LYS A 14 -1.902 -4.413 6.356 1.00 0.00 C ATOM 234 CD LYS A 14 -2.332 -4.042 7.776 1.00 0.00 C ATOM 235 CE LYS A 14 -2.804 -2.587 7.803 1.00 0.00 C ATOM 236 NZ LYS A 14 -2.958 -2.259 9.248 1.00 0.00 N ATOM 0 H LYS A 14 1.383 -2.625 5.235 1.00 0.00 H new ATOM 0 HA LYS A 14 0.805 -4.936 6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.505 -2.801 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.866 -3.081 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.721 -4.235 5.659 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.664 -5.475 6.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.134 -4.702 8.109 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.500 -4.178 8.467 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.080 -1.928 7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.746 -2.468 7.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.280 -1.275 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.658 -2.898 9.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.044 -2.375 9.730 1.00 0.00 H new ATOM 250 N THR A 15 -0.013 -5.329 3.640 1.00 0.00 N ATOM 251 CA THR A 15 -0.286 -6.401 2.639 1.00 0.00 C ATOM 252 C THR A 15 0.809 -7.464 2.681 1.00 0.00 C ATOM 253 O THR A 15 0.558 -8.607 2.995 1.00 0.00 O ATOM 254 CB THR A 15 -0.255 -5.706 1.294 1.00 0.00 C ATOM 255 OG1 THR A 15 -0.988 -4.490 1.364 1.00 0.00 O ATOM 256 CG2 THR A 15 -0.864 -6.624 0.236 1.00 0.00 C ATOM 0 H THR A 15 -0.068 -4.376 3.280 1.00 0.00 H new ATOM 0 HA THR A 15 -1.236 -6.898 2.835 1.00 0.00 H new ATOM 0 HB THR A 15 0.777 -5.480 1.024 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.834 -3.968 0.549 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.843 -6.126 -0.733 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.289 -7.548 0.182 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.895 -6.854 0.504 1.00 0.00 H new ATOM 264 N ILE A 16 2.025 -7.102 2.369 1.00 0.00 N ATOM 265 CA ILE A 16 3.120 -8.110 2.408 1.00 0.00 C ATOM 266 C ILE A 16 3.005 -8.895 3.708 1.00 0.00 C ATOM 267 O ILE A 16 2.969 -10.110 3.715 1.00 0.00 O ATOM 268 CB ILE A 16 4.416 -7.305 2.374 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.566 -6.644 1.003 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.605 -8.236 2.622 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.746 -5.673 1.033 1.00 0.00 C ATOM 0 H ILE A 16 2.304 -6.161 2.092 1.00 0.00 H new ATOM 0 HA ILE A 16 3.081 -8.818 1.580 1.00 0.00 H new ATOM 0 HB ILE A 16 4.388 -6.539 3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.725 -7.403 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.651 -6.113 0.741 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.530 -7.660 2.597 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.499 -8.710 3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.635 -9.003 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.854 -5.201 0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.568 -4.907 1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.659 -6.217 1.276 1.00 0.00 H new ATOM 283 N HIS A 17 2.916 -8.206 4.808 1.00 0.00 N ATOM 284 CA HIS A 17 2.768 -8.911 6.104 1.00 0.00 C ATOM 285 C HIS A 17 1.467 -9.710 6.079 1.00 0.00 C ATOM 286 O HIS A 17 1.328 -10.713 6.750 1.00 0.00 O ATOM 287 CB HIS A 17 2.712 -7.809 7.163 1.00 0.00 C ATOM 288 CG HIS A 17 4.067 -7.653 7.796 1.00 0.00 C ATOM 289 ND1 HIS A 17 5.129 -7.062 7.131 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.549 -8.007 9.032 1.00 0.00 C ATOM 291 CE1 HIS A 17 6.187 -7.076 7.962 1.00 0.00 C ATOM 292 NE2 HIS A 17 5.887 -7.642 9.134 1.00 0.00 N ATOM 0 H HIS A 17 2.939 -7.188 4.864 1.00 0.00 H new ATOM 0 HA HIS A 17 3.583 -9.606 6.308 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.401 -6.868 6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.970 -8.057 7.922 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.976 -8.495 9.807 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.160 -6.678 7.712 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.507 -7.778 9.933 1.00 0.00 H new ATOM 300 N ARG A 18 0.516 -9.283 5.287 1.00 0.00 N ATOM 301 CA ARG A 18 -0.764 -10.037 5.201 1.00 0.00 C ATOM 302 C ARG A 18 -0.574 -11.234 4.273 1.00 0.00 C ATOM 303 O ARG A 18 -0.949 -12.346 4.590 1.00 0.00 O ATOM 304 CB ARG A 18 -1.774 -9.048 4.619 1.00 0.00 C ATOM 305 CG ARG A 18 -3.187 -9.448 5.045 1.00 0.00 C ATOM 306 CD ARG A 18 -4.207 -8.777 4.122 1.00 0.00 C ATOM 307 NE ARG A 18 -5.251 -8.233 5.034 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.844 -9.021 5.889 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.723 -10.315 5.777 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.560 -8.513 6.855 1.00 0.00 N ATOM 0 H ARG A 18 0.573 -8.450 4.701 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.099 -10.420 6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.551 -8.039 4.965 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.701 -9.036 3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.299 -10.531 5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.365 -9.151 6.078 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.745 -7.984 3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.632 -9.492 3.417 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.502 -7.245 4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.165 -10.711 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.187 -10.930 6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.656 -7.501 6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.024 -9.128 7.524 1.00 0.00 H new ATOM 324 N LEU A 19 0.029 -11.018 3.138 1.00 0.00 N ATOM 325 CA LEU A 19 0.269 -12.144 2.198 1.00 0.00 C ATOM 326 C LEU A 19 1.337 -13.064 2.787 1.00 0.00 C ATOM 327 O LEU A 19 1.312 -14.265 2.600 1.00 0.00 O ATOM 328 CB LEU A 19 0.769 -11.490 0.911 1.00 0.00 C ATOM 329 CG LEU A 19 -0.422 -10.955 0.115 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.076 -9.993 -0.964 1.00 0.00 C ATOM 331 CD2 LEU A 19 -1.159 -12.124 -0.544 1.00 0.00 C ATOM 0 H LEU A 19 0.366 -10.109 2.822 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.622 -12.745 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.457 -10.678 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.323 -12.214 0.314 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.101 -10.428 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.773 -9.612 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.602 -9.161 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.754 -10.519 -1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.009 -11.745 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.480 -12.651 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.514 -12.810 0.225 1.00 0.00 H new ATOM 343 N VAL A 20 2.269 -12.505 3.510 1.00 0.00 N ATOM 344 CA VAL A 20 3.334 -13.342 4.126 1.00 0.00 C ATOM 345 C VAL A 20 2.719 -14.267 5.181 1.00 0.00 C ATOM 346 O VAL A 20 3.196 -15.360 5.416 1.00 0.00 O ATOM 347 CB VAL A 20 4.298 -12.345 4.773 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.168 -13.064 5.805 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.193 -11.731 3.693 1.00 0.00 C ATOM 0 H VAL A 20 2.338 -11.505 3.700 1.00 0.00 H new ATOM 0 HA VAL A 20 3.841 -13.977 3.400 1.00 0.00 H new ATOM 0 HB VAL A 20 3.727 -11.559 5.267 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.853 -12.351 6.263 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.533 -13.503 6.574 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.739 -13.852 5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.881 -11.020 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.761 -12.520 3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.575 -11.215 2.958 1.00 0.00 H new ATOM 359 N THR A 21 1.662 -13.837 5.813 1.00 0.00 N ATOM 360 CA THR A 21 1.014 -14.693 6.848 1.00 0.00 C ATOM 361 C THR A 21 0.124 -15.744 6.177 1.00 0.00 C ATOM 362 O THR A 21 -0.054 -16.835 6.681 1.00 0.00 O ATOM 363 CB THR A 21 0.172 -13.732 7.691 1.00 0.00 C ATOM 364 OG1 THR A 21 1.022 -13.019 8.579 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.862 -14.522 8.496 1.00 0.00 C ATOM 0 H THR A 21 1.219 -12.931 5.658 1.00 0.00 H new ATOM 0 HA THR A 21 1.741 -15.232 7.455 1.00 0.00 H new ATOM 0 HB THR A 21 -0.344 -13.030 7.035 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.278 -12.165 8.172 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.459 -13.835 9.095 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.513 -15.069 7.814 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.351 -15.226 9.153 1.00 0.00 H new ATOM 373 N GLY A 22 -0.432 -15.421 5.043 1.00 0.00 N ATOM 374 CA GLY A 22 -1.309 -16.397 4.338 1.00 0.00 C ATOM 375 C GLY A 22 -2.408 -16.877 5.287 1.00 0.00 C ATOM 376 O GLY A 22 -2.194 -17.877 5.953 1.00 0.00 O ATOM 377 OXT GLY A 22 -3.445 -16.237 5.333 1.00 0.00 O ATOM 0 H GLY A 22 -0.317 -14.523 4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.752 -15.933 3.457 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.720 -17.245 3.989 1.00 0.00 H new