USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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 Set 1.1: A 3 HIS : no HE2:sc= -4.59! K(o=-6.2!,f=-1.8) USER MOD Set 1.2: A 4 HIS : no HD1:sc= -1.58 K(o=-6.2,f=-1.8) USER MOD Single : A 1 PHE N :NH3+ -175:sc= -0.0594 (180deg=-0.0979) 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 180:sc= 0.0861 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 71:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.270 14.873 -1.810 1.00 0.00 N ATOM 2 CA PHE A 1 -1.504 13.633 -2.125 1.00 0.00 C ATOM 3 C PHE A 1 -0.714 13.173 -0.898 1.00 0.00 C ATOM 4 O PHE A 1 -0.236 12.058 -0.837 1.00 0.00 O ATOM 5 CB PHE A 1 -0.555 14.029 -3.256 1.00 0.00 C ATOM 6 CG PHE A 1 -0.633 13.004 -4.361 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.702 13.026 -5.264 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.365 12.029 -4.483 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.774 12.075 -6.289 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.293 11.078 -5.507 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.776 11.101 -6.411 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.867 15.128 -2.622 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.870 14.708 -0.977 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.607 15.649 -1.611 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.156 12.807 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.821 15.014 -3.640 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.466 14.098 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.472 13.777 -5.170 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.190 12.011 -3.787 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.599 12.093 -6.985 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.062 10.326 -5.600 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.831 10.368 -7.202 1.00 0.00 H new ATOM 23 N PHE A 2 -0.572 14.024 0.080 1.00 0.00 N ATOM 24 CA PHE A 2 0.188 13.637 1.303 1.00 0.00 C ATOM 25 C PHE A 2 -0.507 12.473 2.013 1.00 0.00 C ATOM 26 O PHE A 2 -0.059 11.344 1.958 1.00 0.00 O ATOM 27 CB PHE A 2 0.184 14.888 2.182 1.00 0.00 C ATOM 28 CG PHE A 2 0.798 16.039 1.422 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.126 15.961 0.985 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.039 17.184 1.151 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.694 17.028 0.278 1.00 0.00 C ATOM 32 CE2 PHE A 2 0.608 18.250 0.445 1.00 0.00 C ATOM 33 CZ PHE A 2 1.936 18.172 0.008 1.00 0.00 C ATOM 0 H PHE A 2 -0.949 14.972 0.086 1.00 0.00 H new ATOM 0 HA PHE A 2 1.201 13.305 1.074 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.836 15.135 2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.744 14.703 3.099 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.712 15.078 1.193 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.986 17.245 1.487 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.718 16.967 -0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.022 19.133 0.237 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.375 18.995 -0.537 1.00 0.00 H new ATOM 43 N HIS A 3 -1.595 12.740 2.677 1.00 0.00 N ATOM 44 CA HIS A 3 -2.323 11.653 3.393 1.00 0.00 C ATOM 45 C HIS A 3 -2.338 10.378 2.546 1.00 0.00 C ATOM 46 O HIS A 3 -2.391 9.279 3.061 1.00 0.00 O ATOM 47 CB HIS A 3 -3.741 12.191 3.585 1.00 0.00 C ATOM 48 CG HIS A 3 -4.382 12.408 2.243 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.612 13.675 1.730 1.00 0.00 N ATOM 50 CD2 HIS A 3 -4.847 11.530 1.296 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.192 13.526 0.525 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.358 12.238 0.211 1.00 0.00 N ATOM 0 H HIS A 3 -2.014 13.666 2.756 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.853 11.394 4.342 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.332 11.488 4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.714 13.127 4.142 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -4.383 14.560 2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.821 10.454 1.380 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.487 14.347 -0.111 1.00 0.00 H new ATOM 60 N HIS A 4 -2.285 10.517 1.249 1.00 0.00 N ATOM 61 CA HIS A 4 -2.290 9.313 0.370 1.00 0.00 C ATOM 62 C HIS A 4 -1.048 8.461 0.630 1.00 0.00 C ATOM 63 O HIS A 4 -1.127 7.256 0.757 1.00 0.00 O ATOM 64 CB HIS A 4 -2.272 9.859 -1.056 1.00 0.00 C ATOM 65 CG HIS A 4 -3.556 9.494 -1.747 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.584 8.959 -3.025 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.866 9.581 -1.348 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.873 8.745 -3.347 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.697 9.108 -2.359 1.00 0.00 N ATOM 0 H HIS A 4 -2.239 11.411 0.761 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.156 8.677 0.552 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.150 10.942 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.423 9.450 -1.603 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.201 9.959 -0.394 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.202 8.331 -4.289 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.715 9.051 -2.348 1.00 0.00 H new ATOM 77 N ILE A 5 0.099 9.075 0.716 1.00 0.00 N ATOM 78 CA ILE A 5 1.336 8.279 0.976 1.00 0.00 C ATOM 79 C ILE A 5 1.133 7.463 2.250 1.00 0.00 C ATOM 80 O ILE A 5 1.413 6.282 2.301 1.00 0.00 O ATOM 81 CB ILE A 5 2.486 9.290 1.144 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.490 9.854 2.569 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.325 10.438 0.147 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.644 10.832 2.735 1.00 0.00 C ATOM 0 H ILE A 5 0.236 10.081 0.619 1.00 0.00 H new ATOM 0 HA ILE A 5 1.562 7.588 0.164 1.00 0.00 H new ATOM 0 HB ILE A 5 3.429 8.776 0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.544 10.356 2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.583 9.042 3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.143 11.147 0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.342 10.043 -0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.376 10.943 0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.641 11.229 3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.587 10.317 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.532 11.651 2.025 1.00 0.00 H new ATOM 96 N PHE A 6 0.633 8.092 3.275 1.00 0.00 N ATOM 97 CA PHE A 6 0.392 7.363 4.551 1.00 0.00 C ATOM 98 C PHE A 6 -0.366 6.063 4.269 1.00 0.00 C ATOM 99 O PHE A 6 -0.175 5.064 4.933 1.00 0.00 O ATOM 100 CB PHE A 6 -0.460 8.310 5.395 1.00 0.00 C ATOM 101 CG PHE A 6 -0.057 8.193 6.845 1.00 0.00 C ATOM 102 CD1 PHE A 6 -0.595 7.176 7.642 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.855 9.103 7.392 1.00 0.00 C ATOM 104 CE1 PHE A 6 -0.222 7.069 8.986 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.229 8.995 8.737 1.00 0.00 C ATOM 106 CZ PHE A 6 0.691 7.978 9.534 1.00 0.00 C ATOM 0 H PHE A 6 0.380 9.080 3.285 1.00 0.00 H new ATOM 0 HA PHE A 6 1.318 7.093 5.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.330 9.336 5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.516 8.067 5.279 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.298 6.474 7.219 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.270 9.888 6.777 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.638 6.285 9.601 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.933 9.697 9.160 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.980 7.894 10.571 1.00 0.00 H new ATOM 116 N ARG A 7 -1.220 6.070 3.282 1.00 0.00 N ATOM 117 CA ARG A 7 -1.985 4.832 2.950 1.00 0.00 C ATOM 118 C ARG A 7 -1.159 3.942 2.020 1.00 0.00 C ATOM 119 O ARG A 7 -0.926 2.783 2.295 1.00 0.00 O ATOM 120 CB ARG A 7 -3.249 5.320 2.239 1.00 0.00 C ATOM 121 CG ARG A 7 -3.853 6.493 3.012 1.00 0.00 C ATOM 122 CD ARG A 7 -5.265 6.773 2.489 1.00 0.00 C ATOM 123 NE ARG A 7 -6.046 5.547 2.813 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.890 5.062 1.944 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.449 4.471 0.868 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.174 5.167 2.152 1.00 0.00 N ATOM 0 H ARG A 7 -1.422 6.877 2.692 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.221 4.242 3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.010 5.627 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.973 4.509 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.887 6.262 4.077 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.228 7.379 2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.696 7.653 2.967 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.258 6.964 1.416 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.921 5.086 3.714 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.445 4.388 0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.108 4.092 0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.518 5.628 2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.833 4.788 1.472 1.00 0.00 H new ATOM 140 N ALA A 8 -0.718 4.479 0.916 1.00 0.00 N ATOM 141 CA ALA A 8 0.092 3.669 -0.039 1.00 0.00 C ATOM 142 C ALA A 8 1.209 2.932 0.704 1.00 0.00 C ATOM 143 O ALA A 8 1.486 1.778 0.439 1.00 0.00 O ATOM 144 CB ALA A 8 0.679 4.685 -1.020 1.00 0.00 C ATOM 0 H ALA A 8 -0.883 5.445 0.633 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.504 2.910 -0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.291 4.166 -1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.130 5.212 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.295 5.401 -0.477 1.00 0.00 H new ATOM 150 N ILE A 9 1.856 3.587 1.629 1.00 0.00 N ATOM 151 CA ILE A 9 2.957 2.919 2.384 1.00 0.00 C ATOM 152 C ILE A 9 2.382 1.898 3.368 1.00 0.00 C ATOM 153 O ILE A 9 2.756 0.742 3.369 1.00 0.00 O ATOM 154 CB ILE A 9 3.665 4.049 3.133 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.275 5.023 2.122 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.774 3.464 4.008 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.674 6.316 2.834 1.00 0.00 C ATOM 0 H ILE A 9 1.671 4.554 1.895 1.00 0.00 H new ATOM 0 HA ILE A 9 3.637 2.376 1.728 1.00 0.00 H new ATOM 0 HB ILE A 9 2.947 4.576 3.761 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.147 4.573 1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.558 5.238 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.279 4.269 4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.342 2.767 4.726 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.493 2.938 3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.108 7.009 2.113 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.792 6.769 3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.406 6.093 3.610 1.00 0.00 H new ATOM 169 N VAL A 10 1.472 2.310 4.206 1.00 0.00 N ATOM 170 CA VAL A 10 0.876 1.354 5.182 1.00 0.00 C ATOM 171 C VAL A 10 0.395 0.096 4.450 1.00 0.00 C ATOM 172 O VAL A 10 0.605 -1.014 4.895 1.00 0.00 O ATOM 173 CB VAL A 10 -0.305 2.108 5.800 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.275 1.114 6.443 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.212 3.075 6.867 1.00 0.00 C ATOM 0 H VAL A 10 1.116 3.264 4.258 1.00 0.00 H new ATOM 0 HA VAL A 10 1.589 1.028 5.940 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.824 2.665 5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.113 1.655 6.881 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.645 0.424 5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.758 0.553 7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.627 3.613 7.308 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.733 2.515 7.644 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.899 3.787 6.410 1.00 0.00 H new ATOM 185 N HIS A 11 -0.253 0.270 3.332 1.00 0.00 N ATOM 186 CA HIS A 11 -0.759 -0.905 2.564 1.00 0.00 C ATOM 187 C HIS A 11 0.390 -1.854 2.205 1.00 0.00 C ATOM 188 O HIS A 11 0.493 -2.943 2.734 1.00 0.00 O ATOM 189 CB HIS A 11 -1.375 -0.310 1.298 1.00 0.00 C ATOM 190 CG HIS A 11 -2.868 -0.482 1.338 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.546 -1.271 0.422 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.828 0.030 2.175 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.855 -1.213 0.728 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.082 -0.432 1.789 1.00 0.00 N ATOM 0 H HIS A 11 -0.455 1.178 2.915 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.478 -1.490 3.138 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.122 0.747 1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.965 -0.802 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.638 0.692 3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.628 -1.734 0.183 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.981 -0.220 2.222 1.00 0.00 H new ATOM 202 N VAL A 12 1.246 -1.455 1.302 1.00 0.00 N ATOM 203 CA VAL A 12 2.380 -2.340 0.901 1.00 0.00 C ATOM 204 C VAL A 12 2.981 -3.035 2.127 1.00 0.00 C ATOM 205 O VAL A 12 3.332 -4.197 2.082 1.00 0.00 O ATOM 206 CB VAL A 12 3.405 -1.411 0.253 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.652 -0.206 1.160 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.720 -2.167 0.044 1.00 0.00 C ATOM 0 H VAL A 12 1.209 -0.554 0.824 1.00 0.00 H new ATOM 0 HA VAL A 12 2.059 -3.129 0.221 1.00 0.00 H new ATOM 0 HB VAL A 12 3.023 -1.069 -0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.384 0.455 0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.717 0.335 1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.031 -0.547 2.123 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.451 -1.504 -0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.099 -2.511 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.547 -3.025 -0.605 1.00 0.00 H new ATOM 218 N ALA A 13 3.098 -2.338 3.223 1.00 0.00 N ATOM 219 CA ALA A 13 3.674 -2.971 4.445 1.00 0.00 C ATOM 220 C ALA A 13 2.650 -3.922 5.070 1.00 0.00 C ATOM 221 O ALA A 13 2.988 -4.991 5.539 1.00 0.00 O ATOM 222 CB ALA A 13 3.979 -1.809 5.391 1.00 0.00 C ATOM 0 H ALA A 13 2.821 -1.362 3.327 1.00 0.00 H new ATOM 0 HA ALA A 13 4.566 -3.558 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.407 -2.196 6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.690 -1.131 4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.058 -1.271 5.615 1.00 0.00 H new ATOM 228 N LYS A 14 1.401 -3.544 5.075 1.00 0.00 N ATOM 229 CA LYS A 14 0.358 -4.430 5.664 1.00 0.00 C ATOM 230 C LYS A 14 0.124 -5.638 4.751 1.00 0.00 C ATOM 231 O LYS A 14 0.158 -6.773 5.184 1.00 0.00 O ATOM 232 CB LYS A 14 -0.899 -3.563 5.743 1.00 0.00 C ATOM 233 CG LYS A 14 -2.086 -4.424 6.178 1.00 0.00 C ATOM 234 CD LYS A 14 -1.934 -4.797 7.654 1.00 0.00 C ATOM 235 CE LYS A 14 -2.666 -3.770 8.522 1.00 0.00 C ATOM 236 NZ LYS A 14 -2.364 -4.165 9.927 1.00 0.00 N ATOM 0 H LYS A 14 1.058 -2.661 4.697 1.00 0.00 H new ATOM 0 HA LYS A 14 0.644 -4.818 6.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.748 -2.748 6.451 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.102 -3.109 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.018 -3.881 6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.138 -5.326 5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.340 -5.793 7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.879 -4.830 7.924 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.319 -2.758 8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.739 -3.785 8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.832 -3.506 10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.712 -5.130 10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.336 -4.135 10.083 1.00 0.00 H new ATOM 250 N THR A 15 -0.110 -5.401 3.489 1.00 0.00 N ATOM 251 CA THR A 15 -0.341 -6.530 2.545 1.00 0.00 C ATOM 252 C THR A 15 0.853 -7.483 2.561 1.00 0.00 C ATOM 253 O THR A 15 0.722 -8.644 2.881 1.00 0.00 O ATOM 254 CB THR A 15 -0.455 -5.883 1.179 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.187 -4.669 1.285 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.166 -6.837 0.220 1.00 0.00 C ATOM 0 H THR A 15 -0.151 -4.472 3.071 1.00 0.00 H new ATOM 0 HA THR A 15 -1.227 -7.107 2.809 1.00 0.00 H new ATOM 0 HB THR A 15 0.542 -5.666 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.258 -4.252 0.401 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.248 -6.371 -0.762 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.595 -7.762 0.137 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.163 -7.059 0.600 1.00 0.00 H new ATOM 264 N ILE A 16 2.020 -7.003 2.224 1.00 0.00 N ATOM 265 CA ILE A 16 3.210 -7.898 2.241 1.00 0.00 C ATOM 266 C ILE A 16 3.200 -8.690 3.543 1.00 0.00 C ATOM 267 O ILE A 16 3.404 -9.888 3.559 1.00 0.00 O ATOM 268 CB ILE A 16 4.419 -6.956 2.161 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.716 -6.632 0.694 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.647 -7.625 2.787 1.00 0.00 C ATOM 271 CD1 ILE A 16 3.416 -6.282 -0.034 1.00 0.00 C ATOM 0 H ILE A 16 2.199 -6.040 1.941 1.00 0.00 H new ATOM 0 HA ILE A 16 3.229 -8.618 1.422 1.00 0.00 H new ATOM 0 HB ILE A 16 4.192 -6.039 2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.415 -5.798 0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.194 -7.485 0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.500 -6.949 2.726 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.442 -7.857 3.832 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.874 -8.545 2.249 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.634 -6.052 -1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.732 -7.129 0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.956 -5.415 0.440 1.00 0.00 H new ATOM 283 N HIS A 17 2.935 -8.032 4.637 1.00 0.00 N ATOM 284 CA HIS A 17 2.878 -8.755 5.933 1.00 0.00 C ATOM 285 C HIS A 17 1.611 -9.606 5.969 1.00 0.00 C ATOM 286 O HIS A 17 1.538 -10.603 6.659 1.00 0.00 O ATOM 287 CB HIS A 17 2.836 -7.666 7.006 1.00 0.00 C ATOM 288 CG HIS A 17 3.512 -8.165 8.254 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.883 -8.086 8.434 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.018 -8.754 9.392 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.166 -8.614 9.639 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.064 -9.036 10.266 1.00 0.00 N ATOM 0 H HIS A 17 2.756 -7.029 4.688 1.00 0.00 H new ATOM 0 HA HIS A 17 3.728 -9.420 6.086 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.334 -6.766 6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.803 -7.394 7.223 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.976 -8.966 9.580 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.162 -8.688 10.049 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.003 -9.471 11.187 1.00 0.00 H new ATOM 300 N ARG A 18 0.615 -9.233 5.207 1.00 0.00 N ATOM 301 CA ARG A 18 -0.636 -10.039 5.179 1.00 0.00 C ATOM 302 C ARG A 18 -0.423 -11.246 4.268 1.00 0.00 C ATOM 303 O ARG A 18 -0.744 -12.367 4.614 1.00 0.00 O ATOM 304 CB ARG A 18 -1.704 -9.106 4.607 1.00 0.00 C ATOM 305 CG ARG A 18 -3.089 -9.576 5.053 1.00 0.00 C ATOM 306 CD ARG A 18 -4.159 -8.686 4.417 1.00 0.00 C ATOM 307 NE ARG A 18 -5.322 -9.587 4.189 1.00 0.00 N ATOM 308 CZ ARG A 18 -6.085 -9.414 3.143 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.630 -9.687 1.951 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.303 -8.968 3.292 1.00 0.00 N ATOM 0 H ARG A 18 0.616 -8.409 4.606 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.927 -10.412 6.161 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.529 -8.085 4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.646 -9.095 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.244 -10.615 4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.166 -9.536 6.140 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.424 -7.857 5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.806 -8.252 3.481 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.523 -10.339 4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.678 -10.036 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.226 -9.552 1.134 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.658 -8.755 4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.900 -8.832 2.476 1.00 0.00 H new ATOM 324 N LEU A 19 0.142 -11.027 3.114 1.00 0.00 N ATOM 325 CA LEU A 19 0.408 -12.159 2.187 1.00 0.00 C ATOM 326 C LEU A 19 1.527 -13.019 2.767 1.00 0.00 C ATOM 327 O LEU A 19 1.502 -14.230 2.688 1.00 0.00 O ATOM 328 CB LEU A 19 0.849 -11.509 0.875 1.00 0.00 C ATOM 329 CG LEU A 19 0.065 -12.123 -0.285 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.560 -11.530 -1.606 1.00 0.00 C ATOM 331 CD2 LEU A 19 0.276 -13.639 -0.297 1.00 0.00 C ATOM 0 H LEU A 19 0.431 -10.110 2.773 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.460 -12.800 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.679 -10.433 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.918 -11.657 0.724 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.996 -11.904 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.001 -11.968 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.411 -10.450 -1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.621 -11.749 -1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.283 -14.078 -1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.337 -13.858 -0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.076 -14.063 0.644 1.00 0.00 H new ATOM 343 N VAL A 20 2.504 -12.392 3.364 1.00 0.00 N ATOM 344 CA VAL A 20 3.624 -13.167 3.967 1.00 0.00 C ATOM 345 C VAL A 20 3.091 -14.035 5.110 1.00 0.00 C ATOM 346 O VAL A 20 3.639 -15.074 5.423 1.00 0.00 O ATOM 347 CB VAL A 20 4.595 -12.111 4.497 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.549 -12.752 5.508 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.403 -11.533 3.333 1.00 0.00 C ATOM 0 H VAL A 20 2.575 -11.379 3.460 1.00 0.00 H new ATOM 0 HA VAL A 20 4.106 -13.835 3.253 1.00 0.00 H new ATOM 0 HB VAL A 20 4.033 -11.314 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.240 -11.998 5.885 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.976 -13.165 6.338 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.111 -13.550 5.023 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.096 -10.780 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.964 -12.332 2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.726 -11.075 2.612 1.00 0.00 H new ATOM 359 N THR A 21 2.022 -13.616 5.734 1.00 0.00 N ATOM 360 CA THR A 21 1.451 -14.417 6.855 1.00 0.00 C ATOM 361 C THR A 21 0.698 -15.630 6.306 1.00 0.00 C ATOM 362 O THR A 21 0.830 -16.734 6.799 1.00 0.00 O ATOM 363 CB THR A 21 0.490 -13.468 7.571 1.00 0.00 C ATOM 364 OG1 THR A 21 1.235 -12.494 8.289 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.387 -14.262 8.542 1.00 0.00 C ATOM 0 H THR A 21 1.521 -12.755 5.516 1.00 0.00 H new ATOM 0 HA THR A 21 2.221 -14.798 7.525 1.00 0.00 H new ATOM 0 HB THR A 21 -0.144 -12.971 6.837 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.654 -11.872 7.658 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.072 -13.584 9.052 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.959 -15.007 7.989 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.244 -14.761 9.277 1.00 0.00 H new ATOM 373 N GLY A 22 -0.090 -15.431 5.290 1.00 0.00 N ATOM 374 CA GLY A 22 -0.857 -16.567 4.703 1.00 0.00 C ATOM 375 C GLY A 22 -2.240 -16.080 4.267 1.00 0.00 C ATOM 376 O GLY A 22 -2.609 -14.985 4.654 1.00 0.00 O ATOM 377 OXT GLY A 22 -2.906 -16.812 3.554 1.00 0.00 O ATOM 0 H GLY A 22 -0.238 -14.529 4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.320 -16.979 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.956 -17.369 5.435 1.00 0.00 H new TER 381 GLY A 22