USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 3 HIS : no HD1:sc= 0.082 K(o=0.082,f=-0.98) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.096 K(o=-0.096,f=-0.66) USER MOD Single : A 14 LYS NZ :NH3+ 143:sc= -0.453 (180deg=-1.54!) USER MOD Single : A 15 THR OG1 : rot -13:sc= 0.507 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 38:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -10.887 -7.376 -3.721 1.00 0.00 N ATOM 24 CA PHE A 2 -10.542 -5.964 -3.843 1.00 0.00 C ATOM 25 C PHE A 2 -10.073 -5.371 -2.521 1.00 0.00 C ATOM 26 O PHE A 2 -9.215 -4.489 -2.509 1.00 0.00 O ATOM 27 CB PHE A 2 -11.756 -5.182 -4.345 1.00 0.00 C ATOM 28 CG PHE A 2 -12.197 -5.736 -5.681 1.00 0.00 C ATOM 29 CD1 PHE A 2 -11.559 -5.334 -6.860 1.00 0.00 C ATOM 30 CD2 PHE A 2 -13.253 -6.654 -5.736 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.975 -5.849 -8.093 1.00 0.00 C ATOM 32 CE2 PHE A 2 -13.669 -7.169 -6.969 1.00 0.00 C ATOM 33 CZ PHE A 2 -13.031 -6.767 -8.148 1.00 0.00 C ATOM 0 HA PHE A 2 -9.719 -5.888 -4.553 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.570 -5.252 -3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.506 -4.125 -4.442 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.745 -4.626 -6.818 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -13.746 -6.965 -4.827 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.482 -5.538 -9.002 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.483 -7.877 -7.011 1.00 0.00 H new ATOM 0 HZ PHE A 2 -13.353 -7.164 -9.099 1.00 0.00 H new ATOM 43 N HIS A 3 -10.633 -5.829 -1.411 1.00 0.00 N ATOM 44 CA HIS A 3 -10.241 -5.292 -0.113 1.00 0.00 C ATOM 45 C HIS A 3 -8.733 -5.430 0.101 1.00 0.00 C ATOM 46 O HIS A 3 -8.052 -4.456 0.419 1.00 0.00 O ATOM 47 CB HIS A 3 -10.983 -6.043 0.993 1.00 0.00 C ATOM 48 CG HIS A 3 -12.455 -5.751 0.901 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.280 -6.420 0.010 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.267 -4.872 1.574 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.526 -5.937 0.168 1.00 0.00 C ATOM 52 NE2 HIS A 3 -14.574 -4.991 1.111 1.00 0.00 N ATOM 0 H HIS A 3 -11.347 -6.557 -1.379 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.500 -4.234 -0.083 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -10.808 -7.115 0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.603 -5.742 1.969 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.941 -4.191 2.346 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.382 -6.273 -0.398 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.392 -4.469 1.424 1.00 0.00 H new ATOM 60 N HIS A 4 -8.220 -6.645 -0.075 1.00 0.00 N ATOM 61 CA HIS A 4 -6.789 -6.900 0.103 1.00 0.00 C ATOM 62 C HIS A 4 -5.954 -6.293 -1.025 1.00 0.00 C ATOM 63 O HIS A 4 -4.919 -5.671 -0.781 1.00 0.00 O ATOM 64 CB HIS A 4 -6.533 -8.407 0.161 1.00 0.00 C ATOM 65 CG HIS A 4 -7.164 -8.980 1.400 1.00 0.00 C ATOM 66 ND1 HIS A 4 -6.613 -8.803 2.660 1.00 0.00 N ATOM 67 CD2 HIS A 4 -8.296 -9.734 1.590 1.00 0.00 C ATOM 68 CE1 HIS A 4 -7.406 -9.436 3.544 1.00 0.00 C ATOM 69 NE2 HIS A 4 -8.447 -10.020 2.944 1.00 0.00 N ATOM 0 H HIS A 4 -8.767 -7.464 -0.339 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.489 -6.428 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.944 -8.890 -0.725 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.461 -8.604 0.163 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.967 -10.056 0.808 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.223 -9.468 4.608 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.193 -10.560 3.384 1.00 0.00 H new ATOM 77 N ILE A 5 -6.398 -6.501 -2.261 1.00 0.00 N ATOM 78 CA ILE A 5 -5.668 -5.990 -3.422 1.00 0.00 C ATOM 79 C ILE A 5 -5.649 -4.463 -3.438 1.00 0.00 C ATOM 80 O ILE A 5 -4.609 -3.855 -3.696 1.00 0.00 O ATOM 81 CB ILE A 5 -6.312 -6.495 -4.716 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.411 -8.028 -4.696 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.490 -6.048 -5.929 1.00 0.00 C ATOM 84 CD1 ILE A 5 -5.033 -8.672 -4.491 1.00 0.00 C ATOM 0 H ILE A 5 -7.250 -7.014 -2.486 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.643 -6.353 -3.352 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.314 -6.073 -4.791 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.084 -8.341 -3.897 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.843 -8.379 -5.633 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.960 -6.414 -6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.444 -4.959 -5.956 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.480 -6.452 -5.853 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.136 -9.757 -4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.369 -8.378 -5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.613 -8.339 -3.542 1.00 0.00 H new ATOM 96 N PHE A 6 -6.793 -3.847 -3.158 1.00 0.00 N ATOM 97 CA PHE A 6 -6.873 -2.392 -3.137 1.00 0.00 C ATOM 98 C PHE A 6 -6.045 -1.833 -1.984 1.00 0.00 C ATOM 99 O PHE A 6 -5.282 -0.882 -2.148 1.00 0.00 O ATOM 100 CB PHE A 6 -8.330 -1.950 -2.987 1.00 0.00 C ATOM 101 CG PHE A 6 -8.424 -0.448 -3.118 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.355 0.146 -4.385 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.585 0.350 -1.979 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.447 1.538 -4.512 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.676 1.741 -2.106 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.608 2.335 -3.372 1.00 0.00 C ATOM 0 H PHE A 6 -7.668 -4.326 -2.945 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.476 -2.008 -4.077 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.946 -2.430 -3.748 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.717 -2.265 -2.018 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.231 -0.469 -5.264 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.639 -0.108 -1.002 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.394 1.996 -5.489 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.799 2.356 -1.227 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.680 3.408 -3.469 1.00 0.00 H new ATOM 116 N ARG A 7 -6.213 -2.439 -0.812 1.00 0.00 N ATOM 117 CA ARG A 7 -5.495 -2.010 0.382 1.00 0.00 C ATOM 118 C ARG A 7 -3.995 -2.240 0.217 1.00 0.00 C ATOM 119 O ARG A 7 -3.182 -1.422 0.647 1.00 0.00 O ATOM 120 CB ARG A 7 -6.004 -2.786 1.604 1.00 0.00 C ATOM 121 CG ARG A 7 -5.351 -2.231 2.877 1.00 0.00 C ATOM 122 CD ARG A 7 -5.790 -3.063 4.084 1.00 0.00 C ATOM 123 NE ARG A 7 -7.231 -2.955 4.276 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.767 -1.911 4.901 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.001 -0.951 5.343 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.059 -1.846 5.072 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.841 -3.229 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.673 -0.945 0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.089 -2.703 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.772 -3.846 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.265 -2.255 2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.635 -1.188 3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.513 -4.107 3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.270 -2.720 4.979 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.840 -3.694 3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.991 -1.002 5.209 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.412 -0.150 5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.658 -2.596 4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.470 -1.045 5.551 1.00 0.00 H new ATOM 140 N GLY A 8 -3.640 -3.358 -0.404 1.00 0.00 N ATOM 141 CA GLY A 8 -2.238 -3.696 -0.624 1.00 0.00 C ATOM 142 C GLY A 8 -1.510 -2.569 -1.350 1.00 0.00 C ATOM 143 O GLY A 8 -0.329 -2.329 -1.110 1.00 0.00 O ATOM 0 H GLY A 8 -4.302 -4.046 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.753 -3.890 0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.169 -4.614 -1.208 1.00 0.00 H new ATOM 147 N ILE A 9 -2.220 -1.876 -2.231 1.00 0.00 N ATOM 148 CA ILE A 9 -1.617 -0.773 -2.970 1.00 0.00 C ATOM 149 C ILE A 9 -1.184 0.323 -2.001 1.00 0.00 C ATOM 150 O ILE A 9 -0.087 0.870 -2.114 1.00 0.00 O ATOM 151 CB ILE A 9 -2.624 -0.209 -3.978 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.887 -1.248 -5.071 1.00 0.00 C ATOM 153 CG2 ILE A 9 -2.061 1.064 -4.616 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.098 -0.824 -5.905 1.00 0.00 C ATOM 0 H ILE A 9 -3.200 -2.054 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.743 -1.140 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.555 0.026 -3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.010 -1.347 -5.710 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.067 -2.225 -4.622 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.781 1.461 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.873 1.807 -3.841 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.128 0.832 -5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.282 -1.566 -6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.974 -0.747 -5.261 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.901 0.144 -6.367 1.00 0.00 H new ATOM 166 N VAL A 10 -2.058 0.641 -1.053 1.00 0.00 N ATOM 167 CA VAL A 10 -1.758 1.676 -0.073 1.00 0.00 C ATOM 168 C VAL A 10 -0.537 1.291 0.763 1.00 0.00 C ATOM 169 O VAL A 10 0.367 2.101 0.961 1.00 0.00 O ATOM 170 CB VAL A 10 -2.961 1.893 0.847 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.606 2.924 1.926 1.00 0.00 C ATOM 172 CG2 VAL A 10 -4.147 2.399 0.020 1.00 0.00 C ATOM 0 H VAL A 10 -2.972 0.201 -0.943 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.540 2.600 -0.608 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.228 0.951 1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.465 3.077 2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.763 2.560 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.338 3.869 1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.006 2.555 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.881 3.341 -0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.400 1.662 -0.742 1.00 0.00 H new ATOM 182 N HIS A 11 -0.516 0.051 1.243 1.00 0.00 N ATOM 183 CA HIS A 11 0.604 -0.431 2.047 1.00 0.00 C ATOM 184 C HIS A 11 1.878 -0.509 1.209 1.00 0.00 C ATOM 185 O HIS A 11 2.951 -0.101 1.652 1.00 0.00 O ATOM 186 CB HIS A 11 0.277 -1.814 2.613 1.00 0.00 C ATOM 187 CG HIS A 11 1.423 -2.295 3.461 1.00 0.00 C ATOM 188 ND1 HIS A 11 2.472 -3.033 2.935 1.00 0.00 N ATOM 189 CD2 HIS A 11 1.695 -2.155 4.799 1.00 0.00 C ATOM 190 CE1 HIS A 11 3.321 -3.306 3.943 1.00 0.00 C ATOM 191 NE2 HIS A 11 2.894 -2.794 5.102 1.00 0.00 N ATOM 0 H HIS A 11 -1.256 -0.635 1.091 1.00 0.00 H new ATOM 0 HA HIS A 11 0.768 0.270 2.865 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.635 -1.768 3.208 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.093 -2.517 1.800 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.073 -1.629 5.509 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.235 -3.870 3.830 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.349 -2.858 6.013 1.00 0.00 H new ATOM 199 N VAL A 12 1.747 -1.048 0.001 1.00 0.00 N ATOM 200 CA VAL A 12 2.895 -1.188 -0.888 1.00 0.00 C ATOM 201 C VAL A 12 3.501 0.185 -1.180 1.00 0.00 C ATOM 202 O VAL A 12 4.716 0.359 -1.105 1.00 0.00 O ATOM 203 CB VAL A 12 2.463 -1.863 -2.200 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.589 -1.760 -3.239 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.139 -3.349 -1.943 1.00 0.00 C ATOM 0 H VAL A 12 0.867 -1.392 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 12 3.647 -1.809 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 12 1.575 -1.358 -2.579 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.274 -2.241 -4.165 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.811 -0.710 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.482 -2.256 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.834 -3.822 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.024 -3.852 -1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.330 -3.425 -1.216 1.00 0.00 H new ATOM 215 N GLY A 13 2.649 1.156 -1.492 1.00 0.00 N ATOM 216 CA GLY A 13 3.114 2.513 -1.772 1.00 0.00 C ATOM 217 C GLY A 13 3.683 3.157 -0.511 1.00 0.00 C ATOM 218 O GLY A 13 4.567 4.010 -0.575 1.00 0.00 O ATOM 0 H GLY A 13 1.639 1.032 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.877 2.488 -2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.289 3.114 -2.153 1.00 0.00 H new ATOM 222 N LYS A 14 3.151 2.742 0.632 1.00 0.00 N ATOM 223 CA LYS A 14 3.591 3.287 1.912 1.00 0.00 C ATOM 224 C LYS A 14 5.092 3.079 2.106 1.00 0.00 C ATOM 225 O LYS A 14 5.795 3.983 2.553 1.00 0.00 O ATOM 226 CB LYS A 14 2.824 2.617 3.060 1.00 0.00 C ATOM 227 CG LYS A 14 2.943 3.470 4.332 1.00 0.00 C ATOM 228 CD LYS A 14 2.037 2.908 5.437 1.00 0.00 C ATOM 229 CE LYS A 14 2.693 1.689 6.098 1.00 0.00 C ATOM 230 NZ LYS A 14 4.048 2.053 6.599 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.419 2.035 0.700 1.00 0.00 H new ATOM 0 HA LYS A 14 3.386 4.358 1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.775 2.497 2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.222 1.619 3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.978 3.484 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.665 4.501 4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.846 3.677 6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.072 2.626 5.016 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.074 1.334 6.922 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.768 0.872 5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.229 1.563 7.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.764 1.770 5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.098 3.081 6.749 1.00 0.00 H new ATOM 244 N THR A 15 5.576 1.888 1.769 1.00 0.00 N ATOM 245 CA THR A 15 6.997 1.585 1.913 1.00 0.00 C ATOM 246 C THR A 15 7.833 2.427 0.951 1.00 0.00 C ATOM 247 O THR A 15 8.935 2.859 1.288 1.00 0.00 O ATOM 248 CB THR A 15 7.243 0.101 1.629 1.00 0.00 C ATOM 249 OG1 THR A 15 6.654 -0.241 0.383 1.00 0.00 O ATOM 250 CG2 THR A 15 6.622 -0.749 2.739 1.00 0.00 C ATOM 0 H THR A 15 5.012 1.123 1.398 1.00 0.00 H new ATOM 0 HA THR A 15 7.294 1.821 2.935 1.00 0.00 H new ATOM 0 HB THR A 15 8.316 -0.088 1.592 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.063 0.484 0.091 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.800 -1.804 2.532 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.074 -0.486 3.695 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.549 -0.564 2.782 1.00 0.00 H new ATOM 258 N ILE A 16 7.302 2.661 -0.246 1.00 0.00 N ATOM 259 CA ILE A 16 8.020 3.459 -1.237 1.00 0.00 C ATOM 260 C ILE A 16 8.208 4.882 -0.721 1.00 0.00 C ATOM 261 O ILE A 16 9.309 5.429 -0.763 1.00 0.00 O ATOM 262 CB ILE A 16 7.242 3.491 -2.557 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.941 2.055 -3.020 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.058 4.222 -3.627 1.00 0.00 C ATOM 265 CD1 ILE A 16 8.232 1.232 -3.131 1.00 0.00 C ATOM 0 H ILE A 16 6.392 2.316 -0.551 1.00 0.00 H new ATOM 0 HA ILE A 16 8.996 3.005 -1.410 1.00 0.00 H new ATOM 0 HB ILE A 16 6.302 4.021 -2.403 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.260 1.577 -2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.436 2.079 -3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.498 4.240 -4.562 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.253 5.244 -3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.004 3.703 -3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.992 0.221 -3.460 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.901 1.700 -3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.722 1.190 -2.158 1.00 0.00 H new ATOM 277 N HIS A 17 7.121 5.477 -0.242 1.00 0.00 N ATOM 278 CA HIS A 17 7.176 6.843 0.268 1.00 0.00 C ATOM 279 C HIS A 17 8.207 6.958 1.387 1.00 0.00 C ATOM 280 O HIS A 17 9.022 7.879 1.397 1.00 0.00 O ATOM 281 CB HIS A 17 5.802 7.262 0.795 1.00 0.00 C ATOM 282 CG HIS A 17 5.871 8.679 1.294 1.00 0.00 C ATOM 283 ND1 HIS A 17 6.039 9.756 0.439 1.00 0.00 N ATOM 284 CD2 HIS A 17 5.792 9.212 2.557 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.056 10.873 1.189 1.00 0.00 C ATOM 286 NE2 HIS A 17 5.909 10.598 2.488 1.00 0.00 N ATOM 0 H HIS A 17 6.200 5.041 -0.196 1.00 0.00 H new ATOM 0 HA HIS A 17 7.468 7.502 -0.550 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.056 7.179 0.005 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.490 6.596 1.599 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.659 8.643 3.465 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.174 11.870 0.790 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.887 11.261 3.263 1.00 0.00 H new ATOM 294 N ARG A 18 8.170 6.019 2.326 1.00 0.00 N ATOM 295 CA ARG A 18 9.112 6.034 3.439 1.00 0.00 C ATOM 296 C ARG A 18 10.545 5.875 2.935 1.00 0.00 C ATOM 297 O ARG A 18 11.454 6.562 3.403 1.00 0.00 O ATOM 298 CB ARG A 18 8.785 4.900 4.411 1.00 0.00 C ATOM 299 CG ARG A 18 7.488 5.224 5.155 1.00 0.00 C ATOM 300 CD ARG A 18 7.104 4.043 6.049 1.00 0.00 C ATOM 301 NE ARG A 18 8.113 3.848 7.084 1.00 0.00 N ATOM 302 CZ ARG A 18 8.070 2.797 7.896 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.117 1.914 7.772 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.982 2.646 8.816 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.505 5.245 2.340 1.00 0.00 H new ATOM 0 HA ARG A 18 9.024 6.992 3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.681 3.960 3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.601 4.769 5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.617 6.123 5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.689 5.429 4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.132 4.225 6.508 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.009 3.138 5.448 1.00 0.00 H new ATOM 0 HE ARG A 18 8.864 4.530 7.186 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.405 2.030 7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.085 1.108 8.396 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.728 3.335 8.912 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.949 1.839 9.439 1.00 0.00 H new ATOM 318 N LEU A 19 10.740 4.967 1.984 1.00 0.00 N ATOM 319 CA LEU A 19 12.071 4.731 1.433 1.00 0.00 C ATOM 320 C LEU A 19 12.596 5.987 0.744 1.00 0.00 C ATOM 321 O LEU A 19 13.754 6.365 0.922 1.00 0.00 O ATOM 322 CB LEU A 19 12.018 3.567 0.433 1.00 0.00 C ATOM 323 CG LEU A 19 13.402 3.324 -0.188 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.442 3.039 0.909 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.313 2.128 -1.145 1.00 0.00 C ATOM 0 H LEU A 19 10.003 4.388 1.582 1.00 0.00 H new ATOM 0 HA LEU A 19 12.748 4.476 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.676 2.663 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.295 3.788 -0.352 1.00 0.00 H new ATOM 0 HG LEU A 19 13.714 4.215 -0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.417 2.869 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.502 3.893 1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.145 2.153 1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.290 1.946 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.996 1.243 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.589 2.344 -1.931 1.00 0.00 H new ATOM 337 N VAL A 20 11.739 6.631 -0.042 1.00 0.00 N ATOM 338 CA VAL A 20 12.135 7.843 -0.753 1.00 0.00 C ATOM 339 C VAL A 20 12.475 8.958 0.233 1.00 0.00 C ATOM 340 O VAL A 20 13.478 9.654 0.071 1.00 0.00 O ATOM 341 CB VAL A 20 11.004 8.297 -1.683 1.00 0.00 C ATOM 342 CG1 VAL A 20 11.363 9.644 -2.317 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.804 7.253 -2.788 1.00 0.00 C ATOM 0 H VAL A 20 10.775 6.338 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 20 13.022 7.622 -1.347 1.00 0.00 H new ATOM 0 HB VAL A 20 10.085 8.403 -1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.556 9.962 -2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.506 10.388 -1.534 1.00 0.00 H new ATOM 0 HG13 VAL A 20 12.283 9.542 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.000 7.574 -3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.726 7.148 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.544 6.294 -2.340 1.00 0.00 H new ATOM 353 N THR A 21 11.640 9.123 1.253 1.00 0.00 N ATOM 354 CA THR A 21 11.872 10.159 2.253 1.00 0.00 C ATOM 355 C THR A 21 13.102 9.829 3.090 1.00 0.00 C ATOM 356 O THR A 21 13.016 9.098 4.078 1.00 0.00 O ATOM 357 CB THR A 21 10.648 10.288 3.163 1.00 0.00 C ATOM 358 OG1 THR A 21 10.311 9.008 3.682 1.00 0.00 O ATOM 359 CG2 THR A 21 9.469 10.841 2.360 1.00 0.00 C ATOM 0 H THR A 21 10.804 8.559 1.409 1.00 0.00 H new ATOM 0 HA THR A 21 12.042 11.105 1.739 1.00 0.00 H new ATOM 0 HB THR A 21 10.875 10.967 3.985 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.131 8.508 3.877 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.598 10.932 3.009 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.729 11.821 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.239 10.164 1.538 1.00 0.00 H new