USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= -0.929 K(o=-0.93,f=-1.8!) USER MOD Single : A 4 HIS : no HD1:sc= -5.62! C(o=-5.6!,f=-4.8!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 117:sc= 0.855 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.00097) USER MOD Single : A 21 THR OG1 : rot 81:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.644 14.217 -2.319 1.00 0.00 N ATOM 2 CA PHE A 1 -1.461 14.309 -1.074 1.00 0.00 C ATOM 3 C PHE A 1 -0.859 13.422 0.020 1.00 0.00 C ATOM 4 O PHE A 1 -0.507 12.284 -0.213 1.00 0.00 O ATOM 5 CB PHE A 1 -2.847 13.802 -1.473 1.00 0.00 C ATOM 6 CG PHE A 1 -3.833 14.946 -1.430 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.903 15.768 -0.298 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.677 15.184 -2.521 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.816 16.827 -0.258 1.00 0.00 C ATOM 10 CE2 PHE A 1 -5.590 16.245 -2.480 1.00 0.00 C ATOM 11 CZ PHE A 1 -5.660 17.066 -1.349 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.062 14.823 -3.054 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.327 14.532 -2.121 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.627 13.232 -2.651 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.497 15.323 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.815 13.373 -2.475 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.164 13.009 -0.796 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.252 15.584 0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.624 14.550 -3.394 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.870 17.461 0.615 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -6.241 16.430 -3.322 1.00 0.00 H new ATOM 0 HZ PHE A 1 -6.365 17.884 -1.318 1.00 0.00 H new ATOM 23 N PHE A 2 -0.738 13.938 1.214 1.00 0.00 N ATOM 24 CA PHE A 2 -0.160 13.123 2.322 1.00 0.00 C ATOM 25 C PHE A 2 -0.786 11.729 2.337 1.00 0.00 C ATOM 26 O PHE A 2 -0.102 10.728 2.425 1.00 0.00 O ATOM 27 CB PHE A 2 -0.515 13.885 3.599 1.00 0.00 C ATOM 28 CG PHE A 2 0.436 13.492 4.705 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.699 14.093 4.788 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.056 12.529 5.646 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.579 13.730 5.814 1.00 0.00 C ATOM 32 CE2 PHE A 2 0.938 12.165 6.672 1.00 0.00 C ATOM 33 CZ PHE A 2 2.199 12.766 6.756 1.00 0.00 C ATOM 0 H PHE A 2 -1.014 14.886 1.470 1.00 0.00 H new ATOM 0 HA PHE A 2 0.916 12.985 2.215 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.458 14.959 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.541 13.664 3.893 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.993 14.836 4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.918 12.066 5.582 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.552 14.194 5.879 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.645 11.421 7.398 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.879 12.486 7.547 1.00 0.00 H new ATOM 43 N HIS A 3 -2.083 11.657 2.251 1.00 0.00 N ATOM 44 CA HIS A 3 -2.762 10.330 2.258 1.00 0.00 C ATOM 45 C HIS A 3 -2.186 9.437 1.158 1.00 0.00 C ATOM 46 O HIS A 3 -1.878 8.282 1.377 1.00 0.00 O ATOM 47 CB HIS A 3 -4.235 10.636 1.987 1.00 0.00 C ATOM 48 CG HIS A 3 -5.028 9.359 2.022 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.965 8.480 3.092 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.908 8.800 1.129 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.784 7.449 2.818 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.383 7.593 1.633 1.00 0.00 N ATOM 0 H HIS A 3 -2.706 12.461 2.176 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.624 9.800 3.201 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.616 11.333 2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.344 11.118 1.015 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -4.400 8.594 3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.189 9.231 0.180 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.939 6.607 3.476 1.00 0.00 H new ATOM 60 N HIS A 4 -2.039 9.965 -0.023 1.00 0.00 N ATOM 61 CA HIS A 4 -1.482 9.154 -1.143 1.00 0.00 C ATOM 62 C HIS A 4 -0.194 8.457 -0.701 1.00 0.00 C ATOM 63 O HIS A 4 -0.137 7.250 -0.580 1.00 0.00 O ATOM 64 CB HIS A 4 -1.191 10.162 -2.255 1.00 0.00 C ATOM 65 CG HIS A 4 -2.165 9.961 -3.384 1.00 0.00 C ATOM 66 ND1 HIS A 4 -1.757 9.886 -4.706 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.530 9.818 -3.403 1.00 0.00 C ATOM 68 CE1 HIS A 4 -2.858 9.705 -5.460 1.00 0.00 C ATOM 69 NE2 HIS A 4 -3.965 9.656 -4.715 1.00 0.00 N ATOM 0 H HIS A 4 -2.281 10.926 -0.263 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.169 8.374 -1.470 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.271 11.178 -1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.170 10.037 -2.615 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.169 9.829 -2.532 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.847 9.611 -6.536 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.924 9.527 -5.038 1.00 0.00 H new ATOM 77 N ILE A 5 0.839 9.212 -0.461 1.00 0.00 N ATOM 78 CA ILE A 5 2.127 8.601 -0.028 1.00 0.00 C ATOM 79 C ILE A 5 1.888 7.619 1.119 1.00 0.00 C ATOM 80 O ILE A 5 2.279 6.471 1.059 1.00 0.00 O ATOM 81 CB ILE A 5 2.983 9.777 0.442 1.00 0.00 C ATOM 82 CG1 ILE A 5 3.010 10.851 -0.647 1.00 0.00 C ATOM 83 CG2 ILE A 5 4.409 9.294 0.716 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.292 12.106 -0.145 1.00 0.00 C ATOM 0 H ILE A 5 0.848 10.228 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 5 2.608 8.040 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 5 2.559 10.193 1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.040 11.090 -0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.527 10.480 -1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.019 10.133 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.391 8.527 1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.834 8.878 -0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.311 12.871 -0.921 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.258 11.861 0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.795 12.481 0.747 1.00 0.00 H new ATOM 96 N PHE A 6 1.250 8.063 2.160 1.00 0.00 N ATOM 97 CA PHE A 6 0.985 7.156 3.313 1.00 0.00 C ATOM 98 C PHE A 6 0.115 5.977 2.870 1.00 0.00 C ATOM 99 O PHE A 6 -0.040 5.007 3.584 1.00 0.00 O ATOM 100 CB PHE A 6 0.244 8.018 4.336 1.00 0.00 C ATOM 101 CG PHE A 6 1.109 8.195 5.560 1.00 0.00 C ATOM 102 CD1 PHE A 6 1.295 7.126 6.444 1.00 0.00 C ATOM 103 CD2 PHE A 6 1.722 9.428 5.813 1.00 0.00 C ATOM 104 CE1 PHE A 6 2.095 7.288 7.580 1.00 0.00 C ATOM 105 CE2 PHE A 6 2.523 9.589 6.950 1.00 0.00 C ATOM 106 CZ PHE A 6 2.709 8.520 7.833 1.00 0.00 C ATOM 0 H PHE A 6 0.899 9.015 2.266 1.00 0.00 H new ATOM 0 HA PHE A 6 1.902 6.735 3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.003 8.989 3.904 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.700 7.547 4.609 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.821 6.176 6.249 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.577 10.254 5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.239 6.463 8.262 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.998 10.539 7.146 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.327 8.645 8.710 1.00 0.00 H new ATOM 116 N ARG A 7 -0.455 6.052 1.698 1.00 0.00 N ATOM 117 CA ARG A 7 -1.315 4.932 1.214 1.00 0.00 C ATOM 118 C ARG A 7 -0.465 3.848 0.546 1.00 0.00 C ATOM 119 O ARG A 7 -0.102 2.862 1.158 1.00 0.00 O ATOM 120 CB ARG A 7 -2.262 5.565 0.198 1.00 0.00 C ATOM 121 CG ARG A 7 -3.696 5.375 0.671 1.00 0.00 C ATOM 122 CD ARG A 7 -4.671 5.789 -0.436 1.00 0.00 C ATOM 123 NE ARG A 7 -4.105 7.042 -1.010 1.00 0.00 N ATOM 124 CZ ARG A 7 -4.001 7.177 -2.304 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.011 7.631 -2.995 1.00 0.00 N ATOM 126 NH2 ARG A 7 -2.889 6.858 -2.906 1.00 0.00 N ATOM 0 H ARG A 7 -0.363 6.838 1.055 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.852 4.452 2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.040 6.626 0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.125 5.106 -0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.863 4.333 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.875 5.971 1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.757 5.012 -1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.671 5.956 -0.037 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.799 7.794 -0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.881 7.880 -2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.931 7.737 -4.006 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.100 6.503 -2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.808 6.964 -3.917 1.00 0.00 H new ATOM 140 N ALA A 8 -0.157 4.024 -0.706 1.00 0.00 N ATOM 141 CA ALA A 8 0.660 3.008 -1.435 1.00 0.00 C ATOM 142 C ALA A 8 1.779 2.464 -0.542 1.00 0.00 C ATOM 143 O ALA A 8 2.187 1.326 -0.670 1.00 0.00 O ATOM 144 CB ALA A 8 1.248 3.759 -2.630 1.00 0.00 C ATOM 0 H ALA A 8 -0.436 4.832 -1.262 1.00 0.00 H new ATOM 0 HA ALA A 8 0.062 2.149 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.864 3.080 -3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.439 4.146 -3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.860 4.587 -2.274 1.00 0.00 H new ATOM 150 N ILE A 9 2.283 3.262 0.358 1.00 0.00 N ATOM 151 CA ILE A 9 3.378 2.780 1.249 1.00 0.00 C ATOM 152 C ILE A 9 2.801 1.939 2.394 1.00 0.00 C ATOM 153 O ILE A 9 3.365 0.936 2.783 1.00 0.00 O ATOM 154 CB ILE A 9 4.044 4.054 1.781 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.034 4.579 0.740 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.795 3.749 3.081 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.325 5.562 -0.194 1.00 0.00 C ATOM 0 H ILE A 9 1.986 4.225 0.516 1.00 0.00 H new ATOM 0 HA ILE A 9 4.090 2.142 0.726 1.00 0.00 H new ATOM 0 HB ILE A 9 3.277 4.803 1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.871 5.072 1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.447 3.750 0.166 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.265 4.660 3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.094 3.373 3.826 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.561 2.997 2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.032 5.935 -0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.503 5.055 -0.700 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.934 6.397 0.386 1.00 0.00 H new ATOM 169 N VAL A 10 1.685 2.339 2.935 1.00 0.00 N ATOM 170 CA VAL A 10 1.081 1.558 4.052 1.00 0.00 C ATOM 171 C VAL A 10 0.383 0.308 3.507 1.00 0.00 C ATOM 172 O VAL A 10 0.573 -0.786 4.001 1.00 0.00 O ATOM 173 CB VAL A 10 0.065 2.502 4.694 1.00 0.00 C ATOM 174 CG1 VAL A 10 -0.874 1.701 5.597 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.803 3.551 5.528 1.00 0.00 C ATOM 0 H VAL A 10 1.165 3.170 2.654 1.00 0.00 H new ATOM 0 HA VAL A 10 1.829 1.218 4.768 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.515 2.998 3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.599 2.373 6.056 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.398 0.952 5.004 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.295 1.206 6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.080 4.225 5.987 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.382 3.055 6.307 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.474 4.121 4.885 1.00 0.00 H new ATOM 185 N HIS A 11 -0.425 0.462 2.494 1.00 0.00 N ATOM 186 CA HIS A 11 -1.135 -0.716 1.919 1.00 0.00 C ATOM 187 C HIS A 11 -0.128 -1.776 1.464 1.00 0.00 C ATOM 188 O HIS A 11 -0.294 -2.952 1.715 1.00 0.00 O ATOM 189 CB HIS A 11 -1.913 -0.165 0.724 1.00 0.00 C ATOM 190 CG HIS A 11 -3.340 0.086 1.126 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.290 -0.922 1.144 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.992 1.225 1.529 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.453 -0.375 1.545 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.327 0.931 1.793 1.00 0.00 N ATOM 0 H HIS A 11 -0.624 1.353 2.039 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.790 -1.197 2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.455 0.760 0.374 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.877 -0.872 -0.104 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.538 2.200 1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.376 -0.926 1.653 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.053 1.575 2.108 1.00 0.00 H new ATOM 202 N VAL A 12 0.916 -1.369 0.793 1.00 0.00 N ATOM 203 CA VAL A 12 1.929 -2.359 0.324 1.00 0.00 C ATOM 204 C VAL A 12 2.573 -3.070 1.518 1.00 0.00 C ATOM 205 O VAL A 12 2.756 -4.270 1.514 1.00 0.00 O ATOM 206 CB VAL A 12 2.970 -1.535 -0.434 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.581 -0.492 0.503 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.072 -2.462 -0.950 1.00 0.00 C ATOM 0 H VAL A 12 1.111 -0.398 0.550 1.00 0.00 H new ATOM 0 HA VAL A 12 1.486 -3.133 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 12 2.492 -1.031 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.323 0.094 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.797 0.168 0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.060 -0.994 1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.816 -1.877 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.548 -2.965 -0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.638 -3.205 -1.619 1.00 0.00 H new ATOM 218 N ALA A 13 2.920 -2.335 2.539 1.00 0.00 N ATOM 219 CA ALA A 13 3.555 -2.968 3.731 1.00 0.00 C ATOM 220 C ALA A 13 2.509 -3.716 4.563 1.00 0.00 C ATOM 221 O ALA A 13 2.574 -4.919 4.724 1.00 0.00 O ATOM 222 CB ALA A 13 4.141 -1.802 4.530 1.00 0.00 C ATOM 0 H ALA A 13 2.792 -1.325 2.600 1.00 0.00 H new ATOM 0 HA ALA A 13 4.314 -3.699 3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.628 -2.184 5.427 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.871 -1.272 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.342 -1.118 4.815 1.00 0.00 H new ATOM 228 N LYS A 14 1.548 -3.013 5.096 1.00 0.00 N ATOM 229 CA LYS A 14 0.500 -3.682 5.923 1.00 0.00 C ATOM 230 C LYS A 14 0.039 -4.980 5.255 1.00 0.00 C ATOM 231 O LYS A 14 0.193 -6.056 5.797 1.00 0.00 O ATOM 232 CB LYS A 14 -0.649 -2.676 5.993 1.00 0.00 C ATOM 233 CG LYS A 14 -1.856 -3.326 6.673 1.00 0.00 C ATOM 234 CD LYS A 14 -1.427 -3.924 8.014 1.00 0.00 C ATOM 235 CE LYS A 14 -1.010 -2.800 8.966 1.00 0.00 C ATOM 236 NZ LYS A 14 -1.001 -3.424 10.318 1.00 0.00 N ATOM 0 H LYS A 14 1.442 -2.004 4.995 1.00 0.00 H new ATOM 0 HA LYS A 14 0.868 -3.953 6.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.338 -1.791 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.918 -2.345 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.641 -2.586 6.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.272 -4.104 6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.247 -4.496 8.448 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.598 -4.616 7.867 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.027 -2.407 8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.709 -1.965 8.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.724 -2.714 11.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.951 -3.783 10.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.321 -4.211 10.333 1.00 0.00 H new ATOM 250 N THR A 15 -0.529 -4.887 4.084 1.00 0.00 N ATOM 251 CA THR A 15 -1.002 -6.115 3.385 1.00 0.00 C ATOM 252 C THR A 15 0.133 -7.126 3.259 1.00 0.00 C ATOM 253 O THR A 15 0.000 -8.264 3.648 1.00 0.00 O ATOM 254 CB THR A 15 -1.411 -5.651 2.004 1.00 0.00 C ATOM 255 OG1 THR A 15 -2.080 -4.401 2.097 1.00 0.00 O ATOM 256 CG2 THR A 15 -2.334 -6.692 1.370 1.00 0.00 C ATOM 0 H THR A 15 -0.686 -4.014 3.581 1.00 0.00 H new ATOM 0 HA THR A 15 -1.816 -6.596 3.926 1.00 0.00 H new ATOM 0 HB THR A 15 -0.524 -5.532 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.560 -3.716 1.628 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.629 -6.359 0.375 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.810 -7.644 1.293 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.222 -6.816 1.989 1.00 0.00 H new ATOM 264 N ILE A 16 1.250 -6.720 2.714 1.00 0.00 N ATOM 265 CA ILE A 16 2.388 -7.672 2.575 1.00 0.00 C ATOM 266 C ILE A 16 2.534 -8.445 3.881 1.00 0.00 C ATOM 267 O ILE A 16 2.342 -9.643 3.933 1.00 0.00 O ATOM 268 CB ILE A 16 3.614 -6.788 2.301 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.757 -6.590 0.793 1.00 0.00 C ATOM 270 CG2 ILE A 16 4.884 -7.455 2.841 1.00 0.00 C ATOM 271 CD1 ILE A 16 3.850 -7.959 0.119 1.00 0.00 C ATOM 0 H ILE A 16 1.422 -5.778 2.362 1.00 0.00 H new ATOM 0 HA ILE A 16 2.253 -8.403 1.778 1.00 0.00 H new ATOM 0 HB ILE A 16 3.479 -5.828 2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.903 -6.035 0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.647 -6.001 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.744 -6.817 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.787 -7.605 3.916 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.025 -8.419 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.952 -7.828 -0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.717 -8.496 0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.947 -8.531 0.331 1.00 0.00 H new ATOM 283 N HIS A 17 2.846 -7.762 4.941 1.00 0.00 N ATOM 284 CA HIS A 17 2.973 -8.457 6.245 1.00 0.00 C ATOM 285 C HIS A 17 1.691 -9.247 6.507 1.00 0.00 C ATOM 286 O HIS A 17 1.687 -10.215 7.241 1.00 0.00 O ATOM 287 CB HIS A 17 3.151 -7.346 7.281 1.00 0.00 C ATOM 288 CG HIS A 17 3.291 -7.953 8.650 1.00 0.00 C ATOM 289 ND1 HIS A 17 2.262 -7.927 9.578 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.333 -8.605 9.261 1.00 0.00 C ATOM 291 CE1 HIS A 17 2.704 -8.545 10.689 1.00 0.00 C ATOM 292 NE2 HIS A 17 3.960 -8.978 10.550 1.00 0.00 N ATOM 0 H HIS A 17 3.018 -6.757 4.961 1.00 0.00 H new ATOM 0 HA HIS A 17 3.808 -9.157 6.276 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.033 -6.751 7.044 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.295 -6.671 7.257 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.295 -8.799 8.811 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.114 -8.675 11.585 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.524 -9.475 11.239 1.00 0.00 H new ATOM 300 N ARG A 18 0.604 -8.855 5.892 1.00 0.00 N ATOM 301 CA ARG A 18 -0.665 -9.606 6.094 1.00 0.00 C ATOM 302 C ARG A 18 -0.652 -10.848 5.205 1.00 0.00 C ATOM 303 O ARG A 18 -0.913 -11.948 5.649 1.00 0.00 O ATOM 304 CB ARG A 18 -1.776 -8.643 5.673 1.00 0.00 C ATOM 305 CG ARG A 18 -3.077 -9.025 6.380 1.00 0.00 C ATOM 306 CD ARG A 18 -4.056 -9.615 5.362 1.00 0.00 C ATOM 307 NE ARG A 18 -4.618 -10.824 6.026 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.668 -11.415 5.526 1.00 0.00 C ATOM 309 NH1 ARG A 18 -6.056 -11.136 4.311 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.331 -12.283 6.240 1.00 0.00 N ATOM 0 H ARG A 18 0.543 -8.053 5.264 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.805 -9.939 7.123 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.500 -7.619 5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.913 -8.679 4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.876 -9.749 7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.516 -8.148 6.857 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.841 -8.902 5.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.550 -9.874 4.432 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.182 -11.190 6.872 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.538 -10.457 3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.877 -11.598 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.028 -12.500 7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.152 -12.745 5.848 1.00 0.00 H new ATOM 324 N LEU A 19 -0.326 -10.681 3.953 1.00 0.00 N ATOM 325 CA LEU A 19 -0.268 -11.851 3.038 1.00 0.00 C ATOM 326 C LEU A 19 0.925 -12.722 3.424 1.00 0.00 C ATOM 327 O LEU A 19 0.885 -13.933 3.326 1.00 0.00 O ATOM 328 CB LEU A 19 -0.077 -11.261 1.640 1.00 0.00 C ATOM 329 CG LEU A 19 0.010 -12.394 0.616 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.612 -11.937 -0.705 1.00 0.00 C ATOM 331 CD2 LEU A 19 1.477 -12.763 0.385 1.00 0.00 C ATOM 0 H LEU A 19 -0.097 -9.784 3.526 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.162 -12.472 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.908 -10.599 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.830 -10.658 1.609 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.529 -13.263 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.550 -12.744 -1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.657 -11.674 -0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.072 -11.067 -1.080 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.539 -13.570 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.016 -11.893 0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.923 -13.089 1.325 1.00 0.00 H new ATOM 343 N VAL A 20 1.984 -12.110 3.877 1.00 0.00 N ATOM 344 CA VAL A 20 3.180 -12.897 4.288 1.00 0.00 C ATOM 345 C VAL A 20 2.836 -13.754 5.508 1.00 0.00 C ATOM 346 O VAL A 20 3.357 -14.836 5.687 1.00 0.00 O ATOM 347 CB VAL A 20 4.241 -11.854 4.641 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.351 -12.511 5.463 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.834 -11.276 3.354 1.00 0.00 C ATOM 0 H VAL A 20 2.073 -11.099 3.980 1.00 0.00 H new ATOM 0 HA VAL A 20 3.527 -13.573 3.506 1.00 0.00 H new ATOM 0 HB VAL A 20 3.784 -11.054 5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.107 -11.767 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.929 -12.924 6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.809 -13.311 4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.591 -10.532 3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.291 -12.077 2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.044 -10.807 2.768 1.00 0.00 H new ATOM 359 N THR A 21 1.956 -13.276 6.345 1.00 0.00 N ATOM 360 CA THR A 21 1.571 -14.062 7.552 1.00 0.00 C ATOM 361 C THR A 21 0.554 -15.142 7.175 1.00 0.00 C ATOM 362 O THR A 21 0.468 -16.176 7.806 1.00 0.00 O ATOM 363 CB THR A 21 0.945 -13.044 8.506 1.00 0.00 C ATOM 364 OG1 THR A 21 1.949 -12.152 8.969 1.00 0.00 O ATOM 365 CG2 THR A 21 0.318 -13.774 9.695 1.00 0.00 C ATOM 0 H THR A 21 1.487 -12.376 6.245 1.00 0.00 H new ATOM 0 HA THR A 21 2.423 -14.571 8.003 1.00 0.00 H new ATOM 0 HB THR A 21 0.173 -12.481 7.982 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.113 -11.463 8.291 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.128 -13.047 10.374 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.453 -14.457 9.337 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.087 -14.339 10.222 1.00 0.00 H new ATOM 373 N GLY A 22 -0.219 -14.906 6.150 1.00 0.00 N ATOM 374 CA GLY A 22 -1.231 -15.917 5.731 1.00 0.00 C ATOM 375 C GLY A 22 -2.081 -15.347 4.594 1.00 0.00 C ATOM 376 O GLY A 22 -1.537 -15.132 3.524 1.00 0.00 O ATOM 377 OXT GLY A 22 -3.263 -15.137 4.814 1.00 0.00 O ATOM 0 H GLY A 22 -0.193 -14.057 5.585 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.734 -16.831 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.866 -16.183 6.576 1.00 0.00 H new TER 381 GLY A 22