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+ 154:sc= 0.0376 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.54) USER MOD Single : A 4 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.67) USER MOD Single : A 11 HIS : no HD1:sc= -3.57! K(o=-3.6!,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.56! USER MOD Single : A 17 HIS : no HD1:sc= -4.3! C(o=-4.3!,f=-2!) USER MOD Single : A 21 THR OG1 : rot 106:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.888 12.452 15.793 1.00 0.00 N ATOM 2 CA PHE A 1 -2.278 11.368 14.969 1.00 0.00 C ATOM 3 C PHE A 1 -3.034 11.219 13.646 1.00 0.00 C ATOM 4 O PHE A 1 -3.350 10.126 13.221 1.00 0.00 O ATOM 5 CB PHE A 1 -2.418 10.101 15.813 1.00 0.00 C ATOM 6 CG PHE A 1 -1.237 9.984 16.746 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.016 9.489 16.273 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.362 10.374 18.084 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.079 9.382 17.138 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.267 10.266 18.950 1.00 0.00 C ATOM 11 CZ PHE A 1 0.954 9.771 18.477 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.696 12.273 16.799 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.478 13.368 15.520 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.916 12.472 15.635 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.238 11.577 14.718 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.345 10.133 16.385 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.473 9.225 15.167 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.081 9.189 15.240 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.303 10.758 18.449 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.020 8.999 16.773 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.364 10.565 19.983 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.799 9.689 19.145 1.00 0.00 H new ATOM 23 N PHE A 2 -3.324 12.310 12.992 1.00 0.00 N ATOM 24 CA PHE A 2 -4.059 12.228 11.696 1.00 0.00 C ATOM 25 C PHE A 2 -3.094 11.860 10.567 1.00 0.00 C ATOM 26 O PHE A 2 -3.015 12.538 9.562 1.00 0.00 O ATOM 27 CB PHE A 2 -4.634 13.628 11.477 1.00 0.00 C ATOM 28 CG PHE A 2 -6.023 13.698 12.063 1.00 0.00 C ATOM 29 CD1 PHE A 2 -6.198 14.054 13.406 1.00 0.00 C ATOM 30 CD2 PHE A 2 -7.135 13.409 11.264 1.00 0.00 C ATOM 31 CE1 PHE A 2 -7.486 14.119 13.950 1.00 0.00 C ATOM 32 CE2 PHE A 2 -8.424 13.474 11.809 1.00 0.00 C ATOM 33 CZ PHE A 2 -8.598 13.830 13.152 1.00 0.00 C ATOM 0 H PHE A 2 -3.085 13.253 13.297 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.839 11.466 11.709 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.992 14.374 11.945 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.665 13.858 10.412 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.340 14.278 14.022 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.000 13.136 10.228 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.621 14.392 14.986 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -9.283 13.250 11.194 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.592 13.882 13.572 1.00 0.00 H new ATOM 43 N HIS A 3 -2.364 10.791 10.725 1.00 0.00 N ATOM 44 CA HIS A 3 -1.407 10.378 9.661 1.00 0.00 C ATOM 45 C HIS A 3 -1.869 9.067 9.018 1.00 0.00 C ATOM 46 O HIS A 3 -1.290 8.596 8.060 1.00 0.00 O ATOM 47 CB HIS A 3 -0.073 10.181 10.381 1.00 0.00 C ATOM 48 CG HIS A 3 0.885 9.457 9.476 1.00 0.00 C ATOM 49 ND1 HIS A 3 1.295 9.983 8.262 1.00 0.00 N ATOM 50 CD2 HIS A 3 1.522 8.246 9.596 1.00 0.00 C ATOM 51 CE1 HIS A 3 2.143 9.099 7.703 1.00 0.00 C ATOM 52 NE2 HIS A 3 2.316 8.023 8.474 1.00 0.00 N ATOM 0 H HIS A 3 -2.389 10.185 11.545 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.332 11.116 8.862 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.342 11.147 10.670 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.224 9.612 11.298 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.422 7.570 10.433 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.625 9.243 6.747 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.904 7.212 8.282 1.00 0.00 H new ATOM 60 N HIS A 4 -2.907 8.474 9.542 1.00 0.00 N ATOM 61 CA HIS A 4 -3.404 7.194 8.962 1.00 0.00 C ATOM 62 C HIS A 4 -4.652 7.444 8.111 1.00 0.00 C ATOM 63 O HIS A 4 -5.291 6.522 7.644 1.00 0.00 O ATOM 64 CB HIS A 4 -3.741 6.317 10.167 1.00 0.00 C ATOM 65 CG HIS A 4 -2.645 5.308 10.373 1.00 0.00 C ATOM 66 ND1 HIS A 4 -1.970 4.725 9.313 1.00 0.00 N ATOM 67 CD2 HIS A 4 -2.095 4.769 11.510 1.00 0.00 C ATOM 68 CE1 HIS A 4 -1.059 3.879 9.828 1.00 0.00 C ATOM 69 NE2 HIS A 4 -1.094 3.868 11.164 1.00 0.00 N ATOM 0 H HIS A 4 -3.432 8.820 10.345 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.668 6.724 8.310 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.855 6.933 11.059 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.692 5.809 10.007 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.394 5.009 12.520 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.382 3.282 9.234 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.511 3.317 11.794 1.00 0.00 H new ATOM 77 N ILE A 5 -5.003 8.685 7.902 1.00 0.00 N ATOM 78 CA ILE A 5 -6.209 8.984 7.075 1.00 0.00 C ATOM 79 C ILE A 5 -5.798 9.693 5.782 1.00 0.00 C ATOM 80 O ILE A 5 -6.198 9.308 4.700 1.00 0.00 O ATOM 81 CB ILE A 5 -7.114 9.893 7.925 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.291 10.718 8.929 1.00 0.00 C ATOM 83 CG2 ILE A 5 -8.127 9.033 8.684 1.00 0.00 C ATOM 84 CD1 ILE A 5 -5.872 9.841 10.112 1.00 0.00 C ATOM 0 H ILE A 5 -4.510 9.501 8.266 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.732 8.070 6.795 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.630 10.583 7.258 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.408 11.126 8.438 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.879 11.565 9.284 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.769 9.675 9.287 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.736 8.475 7.973 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.598 8.336 9.334 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.290 10.435 10.817 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.761 9.454 10.611 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.267 9.009 9.752 1.00 0.00 H new ATOM 96 N PHE A 6 -5.000 10.722 5.877 1.00 0.00 N ATOM 97 CA PHE A 6 -4.570 11.440 4.647 1.00 0.00 C ATOM 98 C PHE A 6 -3.198 10.924 4.191 1.00 0.00 C ATOM 99 O PHE A 6 -2.763 9.861 4.591 1.00 0.00 O ATOM 100 CB PHE A 6 -4.513 12.919 5.059 1.00 0.00 C ATOM 101 CG PHE A 6 -3.149 13.267 5.611 1.00 0.00 C ATOM 102 CD1 PHE A 6 -2.814 12.914 6.922 1.00 0.00 C ATOM 103 CD2 PHE A 6 -2.222 13.942 4.808 1.00 0.00 C ATOM 104 CE1 PHE A 6 -1.552 13.237 7.432 1.00 0.00 C ATOM 105 CE2 PHE A 6 -0.960 14.266 5.318 1.00 0.00 C ATOM 106 CZ PHE A 6 -0.624 13.913 6.630 1.00 0.00 C ATOM 0 H PHE A 6 -4.629 11.094 6.751 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.247 11.288 3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.735 13.550 4.199 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.277 13.123 5.809 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.529 12.392 7.541 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.481 14.213 3.795 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.293 12.965 8.445 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.245 14.788 4.699 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.350 14.162 7.024 1.00 0.00 H new ATOM 116 N ARG A 7 -2.514 11.662 3.361 1.00 0.00 N ATOM 117 CA ARG A 7 -1.176 11.198 2.894 1.00 0.00 C ATOM 118 C ARG A 7 -1.307 9.823 2.236 1.00 0.00 C ATOM 119 O ARG A 7 -2.352 9.487 1.718 1.00 0.00 O ATOM 120 CB ARG A 7 -0.336 11.110 4.166 1.00 0.00 C ATOM 121 CG ARG A 7 0.921 11.967 4.005 1.00 0.00 C ATOM 122 CD ARG A 7 1.836 11.765 5.215 1.00 0.00 C ATOM 123 NE ARG A 7 3.062 12.552 4.906 1.00 0.00 N ATOM 124 CZ ARG A 7 4.076 12.533 5.729 1.00 0.00 C ATOM 125 NH1 ARG A 7 4.106 11.671 6.709 1.00 0.00 N ATOM 126 NH2 ARG A 7 5.060 13.376 5.571 1.00 0.00 N ATOM 0 H ARG A 7 -2.820 12.560 2.988 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.730 11.864 2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.916 11.453 5.023 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.060 10.074 4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.446 11.693 3.090 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.648 13.018 3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.362 12.116 6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.070 10.711 5.361 1.00 0.00 H new ATOM 0 HE ARG A 7 3.110 13.106 4.051 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.337 11.012 6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.898 11.657 7.351 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.037 14.049 4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.852 13.362 6.213 1.00 0.00 H new ATOM 140 N PRO A 8 -0.243 9.062 2.281 1.00 0.00 N ATOM 141 CA PRO A 8 -0.339 7.719 1.660 1.00 0.00 C ATOM 142 C PRO A 8 -0.724 6.672 2.709 1.00 0.00 C ATOM 143 O PRO A 8 0.119 6.040 3.312 1.00 0.00 O ATOM 144 CB PRO A 8 1.056 7.453 1.104 1.00 0.00 C ATOM 145 CG PRO A 8 1.958 8.304 1.926 1.00 0.00 C ATOM 146 CD PRO A 8 1.159 9.509 2.340 1.00 0.00 C ATOM 0 HA PRO A 8 -1.103 7.669 0.884 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.321 6.399 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.118 7.715 0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.315 7.758 2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.837 8.601 1.354 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.429 9.838 3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.335 10.351 1.671 1.00 0.00 H new ATOM 154 N ILE A 9 -1.998 6.490 2.928 1.00 0.00 N ATOM 155 CA ILE A 9 -2.451 5.488 3.936 1.00 0.00 C ATOM 156 C ILE A 9 -1.943 4.094 3.563 1.00 0.00 C ATOM 157 O ILE A 9 -2.669 3.278 3.030 1.00 0.00 O ATOM 158 CB ILE A 9 -3.977 5.537 3.878 1.00 0.00 C ATOM 159 CG1 ILE A 9 -4.556 4.444 4.778 1.00 0.00 C ATOM 160 CG2 ILE A 9 -4.442 5.311 2.438 1.00 0.00 C ATOM 161 CD1 ILE A 9 -6.084 4.494 4.724 1.00 0.00 C ATOM 0 H ILE A 9 -2.747 6.993 2.451 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.072 5.704 4.935 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.322 6.512 4.221 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.202 3.466 4.453 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.213 4.583 5.803 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.531 5.346 2.397 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.030 6.090 1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.097 4.336 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.496 3.715 5.365 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.429 5.469 5.069 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.417 4.334 3.699 1.00 0.00 H new ATOM 173 N VAL A 10 -0.701 3.814 3.841 1.00 0.00 N ATOM 174 CA VAL A 10 -0.144 2.473 3.506 1.00 0.00 C ATOM 175 C VAL A 10 -0.750 1.406 4.423 1.00 0.00 C ATOM 176 O VAL A 10 -0.505 0.227 4.264 1.00 0.00 O ATOM 177 CB VAL A 10 1.359 2.599 3.748 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.620 2.779 5.245 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.061 1.331 3.258 1.00 0.00 C ATOM 0 H VAL A 10 -0.046 4.456 4.286 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.368 2.175 2.482 1.00 0.00 H new ATOM 0 HB VAL A 10 1.744 3.462 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.692 2.869 5.419 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.118 3.681 5.596 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.236 1.915 5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.134 1.419 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.676 0.469 3.802 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.874 1.200 2.192 1.00 0.00 H new ATOM 189 N HIS A 11 -1.538 1.812 5.381 1.00 0.00 N ATOM 190 CA HIS A 11 -2.157 0.821 6.308 1.00 0.00 C ATOM 191 C HIS A 11 -2.698 -0.371 5.525 1.00 0.00 C ATOM 192 O HIS A 11 -2.063 -1.405 5.434 1.00 0.00 O ATOM 193 CB HIS A 11 -3.292 1.577 7.000 1.00 0.00 C ATOM 194 CG HIS A 11 -4.019 0.648 7.934 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.330 1.007 9.237 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.500 -0.627 7.771 1.00 0.00 C ATOM 197 CE1 HIS A 11 -4.971 -0.034 9.801 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.101 -1.056 8.951 1.00 0.00 N ATOM 0 H HIS A 11 -1.780 2.786 5.562 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.439 0.424 7.026 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.892 2.427 7.554 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.983 1.977 6.257 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.424 -1.209 6.865 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.336 -0.042 10.817 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.545 -1.957 9.128 1.00 0.00 H new ATOM 206 N VAL A 12 -3.864 -0.249 4.960 1.00 0.00 N ATOM 207 CA VAL A 12 -4.421 -1.397 4.195 1.00 0.00 C ATOM 208 C VAL A 12 -3.386 -1.912 3.203 1.00 0.00 C ATOM 209 O VAL A 12 -3.449 -3.045 2.768 1.00 0.00 O ATOM 210 CB VAL A 12 -5.659 -0.882 3.471 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.842 -0.927 4.430 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.432 0.554 2.987 1.00 0.00 C ATOM 0 H VAL A 12 -4.450 0.585 4.993 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.680 -2.226 4.853 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.862 -1.509 2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.735 -0.561 3.924 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.006 -1.954 4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.633 -0.299 5.296 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.324 0.910 2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.226 1.198 3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.584 0.578 2.303 1.00 0.00 H new ATOM 222 N GLY A 13 -2.418 -1.103 2.853 1.00 0.00 N ATOM 223 CA GLY A 13 -1.368 -1.586 1.909 1.00 0.00 C ATOM 224 C GLY A 13 -0.964 -2.984 2.365 1.00 0.00 C ATOM 225 O GLY A 13 -0.810 -3.897 1.578 1.00 0.00 O ATOM 0 H GLY A 13 -2.310 -0.141 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.749 -1.609 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.508 -0.916 1.913 1.00 0.00 H new ATOM 229 N LYS A 14 -0.849 -3.155 3.653 1.00 0.00 N ATOM 230 CA LYS A 14 -0.518 -4.492 4.204 1.00 0.00 C ATOM 231 C LYS A 14 -1.799 -5.325 4.262 1.00 0.00 C ATOM 232 O LYS A 14 -1.781 -6.528 4.091 1.00 0.00 O ATOM 233 CB LYS A 14 0.024 -4.226 5.609 1.00 0.00 C ATOM 234 CG LYS A 14 1.488 -4.666 5.687 1.00 0.00 C ATOM 235 CD LYS A 14 2.068 -4.265 7.046 1.00 0.00 C ATOM 236 CE LYS A 14 2.631 -2.845 6.963 1.00 0.00 C ATOM 237 NZ LYS A 14 2.300 -2.225 8.276 1.00 0.00 N ATOM 0 H LYS A 14 -0.972 -2.419 4.349 1.00 0.00 H new ATOM 0 HA LYS A 14 0.209 -5.038 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.061 -3.166 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.569 -4.767 6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.563 -5.745 5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.061 -4.203 4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.295 -4.317 7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.853 -4.962 7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.707 -2.856 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.182 -2.290 6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.654 -1.247 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.268 -2.223 8.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.746 -2.771 9.040 1.00 0.00 H new ATOM 251 N THR A 15 -2.924 -4.689 4.496 1.00 0.00 N ATOM 252 CA THR A 15 -4.204 -5.453 4.552 1.00 0.00 C ATOM 253 C THR A 15 -4.317 -6.352 3.319 1.00 0.00 C ATOM 254 O THR A 15 -3.992 -7.520 3.363 1.00 0.00 O ATOM 255 CB THR A 15 -5.326 -4.414 4.557 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.433 -3.845 5.856 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.644 -5.095 4.190 1.00 0.00 C ATOM 0 H THR A 15 -3.007 -3.684 4.649 1.00 0.00 H new ATOM 0 HA THR A 15 -4.257 -6.089 5.436 1.00 0.00 H new ATOM 0 HB THR A 15 -5.105 -3.630 3.833 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.361 -3.576 6.020 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.447 -4.358 4.192 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.561 -5.538 3.198 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.865 -5.875 4.918 1.00 0.00 H new ATOM 265 N ILE A 16 -4.769 -5.815 2.218 1.00 0.00 N ATOM 266 CA ILE A 16 -4.891 -6.643 0.988 1.00 0.00 C ATOM 267 C ILE A 16 -3.627 -7.489 0.819 1.00 0.00 C ATOM 268 O ILE A 16 -3.677 -8.604 0.342 1.00 0.00 O ATOM 269 CB ILE A 16 -5.035 -5.641 -0.157 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.998 -4.531 0.008 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.439 -5.032 -0.132 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.086 -4.497 -1.220 1.00 0.00 C ATOM 0 H ILE A 16 -5.058 -4.842 2.119 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.737 -7.329 1.022 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.878 -6.151 -1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.496 -3.569 0.131 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.407 -4.702 0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.540 -4.318 -0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.181 -5.823 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.597 -4.522 0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.346 -3.705 -1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.578 -5.456 -1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.683 -4.306 -2.112 1.00 0.00 H new ATOM 284 N HIS A 17 -2.495 -6.974 1.230 1.00 0.00 N ATOM 285 CA HIS A 17 -1.239 -7.763 1.114 1.00 0.00 C ATOM 286 C HIS A 17 -1.329 -8.976 2.027 1.00 0.00 C ATOM 287 O HIS A 17 -0.810 -10.031 1.731 1.00 0.00 O ATOM 288 CB HIS A 17 -0.126 -6.820 1.577 1.00 0.00 C ATOM 289 CG HIS A 17 1.151 -7.596 1.747 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.347 -7.183 1.181 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.436 -8.761 2.417 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.288 -8.084 1.519 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.786 -9.067 2.272 1.00 0.00 N ATOM 0 H HIS A 17 -2.390 -6.045 1.639 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.057 -8.123 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.015 -6.022 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.404 -6.346 2.519 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.721 -9.350 2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.323 -8.020 1.218 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.285 -9.869 2.658 1.00 0.00 H new ATOM 301 N ARG A 18 -1.995 -8.837 3.137 1.00 0.00 N ATOM 302 CA ARG A 18 -2.124 -9.989 4.062 1.00 0.00 C ATOM 303 C ARG A 18 -3.166 -10.961 3.523 1.00 0.00 C ATOM 304 O ARG A 18 -3.195 -12.121 3.886 1.00 0.00 O ATOM 305 CB ARG A 18 -2.581 -9.387 5.388 1.00 0.00 C ATOM 306 CG ARG A 18 -2.874 -10.516 6.372 1.00 0.00 C ATOM 307 CD ARG A 18 -4.363 -10.871 6.312 1.00 0.00 C ATOM 308 NE ARG A 18 -4.468 -12.200 6.976 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.074 -12.309 8.127 1.00 0.00 C ATOM 310 NH1 ARG A 18 -4.628 -11.654 9.164 1.00 0.00 N ATOM 311 NH2 ARG A 18 -6.125 -13.074 8.242 1.00 0.00 N ATOM 0 H ARG A 18 -2.453 -7.978 3.441 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.192 -10.543 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.810 -8.729 5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.472 -8.778 5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.270 -11.391 6.129 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.602 -10.212 7.383 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.968 -10.124 6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.717 -10.915 5.282 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.066 -13.025 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.806 -11.057 9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.102 -11.739 10.063 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.473 -13.587 7.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.598 -13.159 9.142 1.00 0.00 H new ATOM 325 N LEU A 19 -4.024 -10.501 2.656 1.00 0.00 N ATOM 326 CA LEU A 19 -5.061 -11.411 2.098 1.00 0.00 C ATOM 327 C LEU A 19 -4.484 -12.205 0.928 1.00 0.00 C ATOM 328 O LEU A 19 -4.914 -13.303 0.637 1.00 0.00 O ATOM 329 CB LEU A 19 -6.193 -10.496 1.639 1.00 0.00 C ATOM 330 CG LEU A 19 -6.958 -9.983 2.860 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.199 -8.809 3.479 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.351 -9.518 2.431 1.00 0.00 C ATOM 0 H LEU A 19 -4.052 -9.541 2.312 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.412 -12.140 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.790 -9.658 1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.867 -11.038 0.975 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.052 -10.784 3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.743 -8.442 4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.206 -9.138 3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.106 -8.008 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.896 -9.152 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.257 -8.717 1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.893 -10.353 1.988 1.00 0.00 H new ATOM 344 N VAL A 20 -3.499 -11.669 0.268 1.00 0.00 N ATOM 345 CA VAL A 20 -2.880 -12.409 -0.867 1.00 0.00 C ATOM 346 C VAL A 20 -1.976 -13.491 -0.295 1.00 0.00 C ATOM 347 O VAL A 20 -1.761 -14.530 -0.888 1.00 0.00 O ATOM 348 CB VAL A 20 -2.042 -11.376 -1.641 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.728 -10.021 -1.611 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.661 -11.230 -0.996 1.00 0.00 C ATOM 0 H VAL A 20 -3.095 -10.753 0.463 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.620 -12.876 -1.517 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.939 -11.721 -2.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.127 -9.297 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.712 -10.101 -2.072 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.837 -9.691 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.076 -10.497 -1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.775 -10.898 0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.148 -12.192 -1.013 1.00 0.00 H new ATOM 360 N THR A 21 -1.426 -13.226 0.855 1.00 0.00 N ATOM 361 CA THR A 21 -0.511 -14.203 1.479 1.00 0.00 C ATOM 362 C THR A 21 -1.292 -15.180 2.357 1.00 0.00 C ATOM 363 O THR A 21 -1.104 -16.379 2.293 1.00 0.00 O ATOM 364 CB THR A 21 0.445 -13.359 2.325 1.00 0.00 C ATOM 365 OG1 THR A 21 0.754 -12.160 1.629 1.00 0.00 O ATOM 366 CG2 THR A 21 1.730 -14.143 2.590 1.00 0.00 C ATOM 0 H THR A 21 -1.575 -12.369 1.388 1.00 0.00 H new ATOM 0 HA THR A 21 0.019 -14.804 0.740 1.00 0.00 H new ATOM 0 HB THR A 21 -0.029 -13.118 3.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.283 -11.409 2.046 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.408 -13.538 3.193 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.492 -15.062 3.125 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.209 -14.388 1.642 1.00 0.00 H new ATOM 374 N GLY A 22 -2.169 -14.672 3.177 1.00 0.00 N ATOM 375 CA GLY A 22 -2.968 -15.566 4.063 1.00 0.00 C ATOM 376 C GLY A 22 -4.214 -16.046 3.317 1.00 0.00 C ATOM 377 O GLY A 22 -4.574 -17.198 3.486 1.00 0.00 O ATOM 378 OXT GLY A 22 -4.785 -15.252 2.588 1.00 0.00 O ATOM 0 H GLY A 22 -2.368 -13.676 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.366 -16.420 4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.257 -15.033 4.969 1.00 0.00 H new TER 382 GLY A 22