USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HD1:sc=-0.00351 X(o=-0.0035,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -133:sc= -0.935 (180deg=-2.04!) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= -0.0385 (180deg=-0.228) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -5.42! K(o=-5.4!,f=-2.7) USER MOD Single : A 19 MET CE :methyl -165:sc= -0.128 (180deg=-0.531) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 21.055 -7.182 2.321 1.00 8.18 N ATOM 2 CA HIS A 1 19.903 -6.561 1.616 1.00 7.79 C ATOM 3 C HIS A 1 19.832 -5.072 1.921 1.00 6.88 C ATOM 4 O HIS A 1 19.831 -4.679 3.085 1.00 6.75 O ATOM 5 CB HIS A 1 18.611 -7.252 2.074 1.00 8.46 C ATOM 6 CG HIS A 1 18.416 -8.630 1.511 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.451 -9.501 1.972 1.00 9.43 N ATOM 8 CD2 HIS A 1 19.055 -9.280 0.507 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.505 -10.623 1.280 1.00 10.13 C ATOM 10 NE2 HIS A 1 18.469 -10.514 0.386 1.00 10.21 N ATOM 0 H1 HIS A 1 21.089 -8.198 2.102 1.00 8.18 H new ATOM 0 H2 HIS A 1 21.938 -6.731 2.008 1.00 8.18 H new ATOM 0 H3 HIS A 1 20.945 -7.052 3.347 1.00 8.18 H new ATOM 0 HA HIS A 1 20.028 -6.683 0.540 1.00 7.79 H new ATOM 0 HB2 HIS A 1 18.611 -7.313 3.162 1.00 8.46 H new ATOM 0 HB3 HIS A 1 17.761 -6.632 1.790 1.00 8.46 H new ATOM 0 HD2 HIS A 1 19.872 -8.898 -0.086 1.00 9.56 H new ATOM 0 HE1 HIS A 1 16.868 -11.484 1.421 1.00 10.13 H new ATOM 0 HE2 HIS A 1 18.736 -11.232 -0.287 1.00 10.21 H new ATOM 21 N VAL A 2 19.767 -4.252 0.874 1.00 6.57 N ATOM 22 CA VAL A 2 19.688 -2.805 1.045 1.00 6.00 C ATOM 23 C VAL A 2 18.647 -2.463 2.100 1.00 5.36 C ATOM 24 O VAL A 2 18.885 -1.650 2.991 1.00 5.72 O ATOM 25 CB VAL A 2 19.310 -2.107 -0.280 1.00 6.61 C ATOM 26 CG1 VAL A 2 19.119 -0.611 -0.071 1.00 6.96 C ATOM 27 CG2 VAL A 2 20.365 -2.374 -1.346 1.00 7.14 C ATOM 0 H VAL A 2 19.768 -4.564 -0.097 1.00 6.57 H new ATOM 0 HA VAL A 2 20.670 -2.452 1.361 1.00 6.00 H new ATOM 0 HB VAL A 2 18.363 -2.522 -0.625 1.00 6.61 H new ATOM 0 HG11 VAL A 2 18.853 -0.142 -1.019 1.00 6.96 H new ATOM 0 HG12 VAL A 2 18.321 -0.444 0.653 1.00 6.96 H new ATOM 0 HG13 VAL A 2 20.045 -0.175 0.303 1.00 6.96 H new ATOM 0 HG21 VAL A 2 20.081 -1.874 -2.272 1.00 7.14 H new ATOM 0 HG22 VAL A 2 21.328 -1.992 -1.008 1.00 7.14 H new ATOM 0 HG23 VAL A 2 20.441 -3.447 -1.522 1.00 7.14 H new ATOM 37 N ASP A 3 17.497 -3.110 1.978 1.00 4.80 N ATOM 38 CA ASP A 3 16.378 -2.928 2.895 1.00 4.57 C ATOM 39 C ASP A 3 15.129 -3.544 2.290 1.00 3.91 C ATOM 40 O ASP A 3 14.537 -2.982 1.369 1.00 4.19 O ATOM 41 CB ASP A 3 16.140 -1.442 3.197 1.00 4.92 C ATOM 42 CG ASP A 3 14.809 -1.190 3.887 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.560 -1.793 4.949 1.00 5.78 O ATOM 44 OD2 ASP A 3 14.011 -0.380 3.370 1.00 5.56 O ATOM 0 H ASP A 3 17.311 -3.782 1.234 1.00 4.80 H new ATOM 0 HA ASP A 3 16.616 -3.424 3.836 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.948 -1.070 3.827 1.00 4.92 H new ATOM 0 HB3 ASP A 3 16.175 -0.876 2.266 1.00 4.92 H new ATOM 49 N LYS A 4 14.735 -4.705 2.798 1.00 3.50 N ATOM 50 CA LYS A 4 13.554 -5.389 2.290 1.00 3.23 C ATOM 51 C LYS A 4 12.293 -4.674 2.769 1.00 2.56 C ATOM 52 O LYS A 4 11.478 -5.230 3.505 1.00 2.97 O ATOM 53 CB LYS A 4 13.552 -6.861 2.715 1.00 3.82 C ATOM 54 CG LYS A 4 12.589 -7.724 1.910 1.00 4.30 C ATOM 55 CD LYS A 4 12.903 -7.666 0.418 1.00 4.96 C ATOM 56 CE LYS A 4 11.992 -8.579 -0.387 1.00 5.64 C ATOM 57 NZ LYS A 4 12.277 -8.499 -1.848 1.00 6.36 N ATOM 0 H LYS A 4 15.213 -5.190 3.557 1.00 3.50 H new ATOM 0 HA LYS A 4 13.573 -5.363 1.200 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.560 -7.262 2.612 1.00 3.82 H new ATOM 0 HB3 LYS A 4 13.290 -6.926 3.771 1.00 3.82 H new ATOM 0 HG2 LYS A 4 12.647 -8.756 2.256 1.00 4.30 H new ATOM 0 HG3 LYS A 4 11.566 -7.388 2.081 1.00 4.30 H new ATOM 0 HD2 LYS A 4 12.795 -6.641 0.064 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.942 -7.953 0.254 1.00 4.96 H new ATOM 0 HE2 LYS A 4 12.117 -9.607 -0.048 1.00 5.64 H new ATOM 0 HE3 LYS A 4 10.952 -8.308 -0.204 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 11.635 -9.136 -2.362 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 12.133 -7.523 -2.177 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 13.262 -8.782 -2.026 1.00 6.36 H new ATOM 71 N LYS A 5 12.166 -3.426 2.346 1.00 2.10 N ATOM 72 CA LYS A 5 11.042 -2.579 2.710 1.00 1.83 C ATOM 73 C LYS A 5 10.945 -1.430 1.713 1.00 1.47 C ATOM 74 O LYS A 5 9.860 -1.098 1.227 1.00 1.71 O ATOM 75 CB LYS A 5 11.242 -2.053 4.141 1.00 2.52 C ATOM 76 CG LYS A 5 10.090 -1.225 4.701 1.00 3.17 C ATOM 77 CD LYS A 5 9.986 0.165 4.076 1.00 3.80 C ATOM 78 CE LYS A 5 11.335 0.871 3.989 1.00 4.60 C ATOM 79 NZ LYS A 5 12.152 0.704 5.224 1.00 5.23 N ATOM 0 H LYS A 5 12.845 -2.970 1.736 1.00 2.10 H new ATOM 0 HA LYS A 5 10.112 -3.147 2.681 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.411 -2.903 4.802 1.00 2.52 H new ATOM 0 HB3 LYS A 5 12.147 -1.447 4.164 1.00 2.52 H new ATOM 0 HG2 LYS A 5 9.154 -1.760 4.538 1.00 3.17 H new ATOM 0 HG3 LYS A 5 10.215 -1.123 5.779 1.00 3.17 H new ATOM 0 HD2 LYS A 5 9.560 0.079 3.076 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.299 0.773 4.664 1.00 3.80 H new ATOM 0 HE2 LYS A 5 11.890 0.481 3.136 1.00 4.60 H new ATOM 0 HE3 LYS A 5 11.173 1.933 3.806 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 12.537 1.626 5.513 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 11.555 0.324 5.986 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 12.935 0.046 5.036 1.00 5.23 H new ATOM 93 N VAL A 6 12.097 -0.837 1.404 1.00 1.55 N ATOM 94 CA VAL A 6 12.171 0.268 0.455 1.00 1.78 C ATOM 95 C VAL A 6 11.675 -0.162 -0.926 1.00 1.59 C ATOM 96 O VAL A 6 12.459 -0.427 -1.837 1.00 2.17 O ATOM 97 CB VAL A 6 13.607 0.829 0.346 1.00 2.51 C ATOM 98 CG1 VAL A 6 14.581 -0.240 -0.136 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.641 2.047 -0.569 1.00 3.03 C ATOM 0 H VAL A 6 12.997 -1.107 1.801 1.00 1.55 H new ATOM 0 HA VAL A 6 11.523 1.059 0.833 1.00 1.78 H new ATOM 0 HB VAL A 6 13.922 1.141 1.342 1.00 2.51 H new ATOM 0 HG11 VAL A 6 15.583 0.184 -0.203 1.00 3.26 H new ATOM 0 HG12 VAL A 6 14.585 -1.072 0.568 1.00 3.26 H new ATOM 0 HG13 VAL A 6 14.272 -0.597 -1.118 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.661 2.426 -0.632 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.297 1.764 -1.564 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.990 2.823 -0.167 1.00 3.03 H new ATOM 109 N ALA A 7 10.358 -0.237 -1.055 1.00 1.19 N ATOM 110 CA ALA A 7 9.705 -0.632 -2.299 1.00 1.43 C ATOM 111 C ALA A 7 8.229 -0.902 -2.040 1.00 1.25 C ATOM 112 O ALA A 7 7.353 -0.338 -2.698 1.00 1.76 O ATOM 113 CB ALA A 7 10.371 -1.865 -2.898 1.00 1.84 C ATOM 0 H ALA A 7 9.708 -0.025 -0.298 1.00 1.19 H new ATOM 0 HA ALA A 7 9.802 0.183 -3.016 1.00 1.43 H new ATOM 0 HB1 ALA A 7 9.865 -2.138 -3.824 1.00 1.84 H new ATOM 0 HB2 ALA A 7 11.418 -1.647 -3.107 1.00 1.84 H new ATOM 0 HB3 ALA A 7 10.307 -2.693 -2.192 1.00 1.84 H new ATOM 119 N ASP A 8 7.969 -1.757 -1.058 1.00 0.98 N ATOM 120 CA ASP A 8 6.603 -2.110 -0.684 1.00 1.22 C ATOM 121 C ASP A 8 5.780 -0.858 -0.422 1.00 1.07 C ATOM 122 O ASP A 8 4.612 -0.774 -0.807 1.00 1.30 O ATOM 123 CB ASP A 8 6.599 -3.004 0.563 1.00 1.48 C ATOM 124 CG ASP A 8 7.115 -4.409 0.297 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.264 -5.177 1.270 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.362 -4.747 -0.880 1.00 2.85 O ATOM 0 H ASP A 8 8.689 -2.221 -0.504 1.00 0.98 H new ATOM 0 HA ASP A 8 6.157 -2.659 -1.513 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.211 -2.540 1.336 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.584 -3.065 0.954 1.00 1.48 H new ATOM 131 N LYS A 9 6.395 0.116 0.236 1.00 0.92 N ATOM 132 CA LYS A 9 5.719 1.364 0.552 1.00 1.12 C ATOM 133 C LYS A 9 5.112 1.978 -0.703 1.00 1.02 C ATOM 134 O LYS A 9 3.982 2.461 -0.681 1.00 1.60 O ATOM 135 CB LYS A 9 6.681 2.360 1.202 1.00 1.40 C ATOM 136 CG LYS A 9 6.010 3.664 1.617 1.00 2.18 C ATOM 137 CD LYS A 9 7.007 4.662 2.187 1.00 2.82 C ATOM 138 CE LYS A 9 7.633 4.164 3.480 1.00 3.48 C ATOM 139 NZ LYS A 9 6.619 3.973 4.554 1.00 4.01 N ATOM 0 H LYS A 9 7.361 0.064 0.561 1.00 0.92 H new ATOM 0 HA LYS A 9 4.921 1.139 1.259 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.134 1.897 2.079 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.489 2.581 0.505 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.509 4.104 0.755 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.241 3.455 2.360 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.791 4.851 1.454 1.00 2.82 H new ATOM 0 HD3 LYS A 9 6.505 5.612 2.369 1.00 2.82 H new ATOM 0 HE2 LYS A 9 8.146 3.221 3.294 1.00 3.48 H new ATOM 0 HE3 LYS A 9 8.387 4.876 3.816 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 7.101 3.832 5.465 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 6.010 4.814 4.611 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 6.037 3.139 4.337 1.00 4.01 H new ATOM 153 N VAL A 10 5.858 1.941 -1.803 1.00 0.73 N ATOM 154 CA VAL A 10 5.367 2.488 -3.061 1.00 0.90 C ATOM 155 C VAL A 10 3.974 1.951 -3.343 1.00 0.94 C ATOM 156 O VAL A 10 3.037 2.705 -3.603 1.00 1.11 O ATOM 157 CB VAL A 10 6.298 2.130 -4.239 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.724 2.643 -5.554 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.696 2.686 -4.005 1.00 1.71 C ATOM 0 H VAL A 10 6.796 1.542 -1.848 1.00 0.73 H new ATOM 0 HA VAL A 10 5.341 3.573 -2.965 1.00 0.90 H new ATOM 0 HB VAL A 10 6.370 1.044 -4.302 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.396 2.380 -6.371 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.748 2.190 -5.726 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.617 3.727 -5.506 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.338 2.423 -4.846 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.645 3.771 -3.912 1.00 1.71 H new ATOM 0 HG23 VAL A 10 8.107 2.262 -3.089 1.00 1.71 H new ATOM 169 N LEU A 11 3.846 0.636 -3.255 1.00 1.01 N ATOM 170 CA LEU A 11 2.569 -0.021 -3.471 1.00 1.36 C ATOM 171 C LEU A 11 1.615 0.342 -2.341 1.00 1.43 C ATOM 172 O LEU A 11 0.425 0.568 -2.557 1.00 1.92 O ATOM 173 CB LEU A 11 2.766 -1.535 -3.545 1.00 1.65 C ATOM 174 CG LEU A 11 3.749 -2.004 -4.622 1.00 2.03 C ATOM 175 CD1 LEU A 11 3.946 -3.512 -4.553 1.00 2.69 C ATOM 176 CD2 LEU A 11 3.267 -1.588 -6.006 1.00 2.62 C ATOM 0 H LEU A 11 4.614 0.002 -3.035 1.00 1.01 H new ATOM 0 HA LEU A 11 2.141 0.315 -4.415 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.115 -1.889 -2.575 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.799 -2.004 -3.726 1.00 1.65 H new ATOM 0 HG LEU A 11 4.711 -1.527 -4.436 1.00 2.03 H new ATOM 0 HD11 LEU A 11 4.648 -3.823 -5.327 1.00 2.69 H new ATOM 0 HD12 LEU A 11 4.342 -3.783 -3.574 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.990 -4.011 -4.709 1.00 2.69 H new ATOM 0 HD21 LEU A 11 3.979 -1.930 -6.757 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.291 -2.034 -6.201 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.185 -0.502 -6.052 1.00 2.62 H new ATOM 188 N LEU A 12 2.163 0.418 -1.134 1.00 1.31 N ATOM 189 CA LEU A 12 1.387 0.775 0.043 1.00 1.58 C ATOM 190 C LEU A 12 0.671 2.100 -0.190 1.00 1.48 C ATOM 191 O LEU A 12 -0.464 2.294 0.249 1.00 1.77 O ATOM 192 CB LEU A 12 2.295 0.873 1.271 1.00 1.75 C ATOM 193 CG LEU A 12 1.573 1.099 2.602 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.635 -0.061 2.905 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.582 1.284 3.727 1.00 2.77 C ATOM 0 H LEU A 12 3.149 0.235 -0.946 1.00 1.31 H new ATOM 0 HA LEU A 12 0.645 -0.002 0.224 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.879 -0.044 1.345 1.00 1.75 H new ATOM 0 HB3 LEU A 12 3.001 1.689 1.116 1.00 1.75 H new ATOM 0 HG LEU A 12 0.976 2.007 2.523 1.00 2.21 H new ATOM 0 HD11 LEU A 12 0.131 0.117 3.855 1.00 2.77 H new ATOM 0 HD12 LEU A 12 -0.107 -0.146 2.111 1.00 2.77 H new ATOM 0 HD13 LEU A 12 1.208 -0.986 2.967 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.054 1.444 4.667 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.205 0.393 3.808 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.211 2.148 3.513 1.00 2.77 H new ATOM 207 N LEU A 13 1.341 3.005 -0.897 1.00 1.19 N ATOM 208 CA LEU A 13 0.764 4.305 -1.204 1.00 1.27 C ATOM 209 C LEU A 13 -0.536 4.133 -1.982 1.00 1.16 C ATOM 210 O LEU A 13 -1.451 4.951 -1.870 1.00 1.51 O ATOM 211 CB LEU A 13 1.744 5.163 -2.012 1.00 1.35 C ATOM 212 CG LEU A 13 3.060 5.500 -1.304 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.944 6.357 -2.199 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.794 6.205 0.019 1.00 2.26 C ATOM 0 H LEU A 13 2.281 2.861 -1.266 1.00 1.19 H new ATOM 0 HA LEU A 13 0.555 4.814 -0.263 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.974 4.643 -2.942 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.247 6.095 -2.282 1.00 1.35 H new ATOM 0 HG LEU A 13 3.584 4.568 -1.094 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.874 6.586 -1.679 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.166 5.815 -3.118 1.00 2.27 H new ATOM 0 HD13 LEU A 13 3.426 7.285 -2.442 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.742 6.435 0.506 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.246 7.129 -0.165 1.00 2.26 H new ATOM 0 HD23 LEU A 13 2.203 5.556 0.665 1.00 2.26 H new ATOM 226 N LYS A 14 -0.612 3.065 -2.772 1.00 1.02 N ATOM 227 CA LYS A 14 -1.800 2.788 -3.566 1.00 1.30 C ATOM 228 C LYS A 14 -1.771 1.375 -4.145 1.00 1.38 C ATOM 229 O LYS A 14 -1.217 1.137 -5.217 1.00 1.81 O ATOM 230 CB LYS A 14 -1.935 3.811 -4.695 1.00 1.67 C ATOM 231 CG LYS A 14 -3.160 3.592 -5.572 1.00 2.27 C ATOM 232 CD LYS A 14 -3.255 4.628 -6.680 1.00 2.79 C ATOM 233 CE LYS A 14 -3.393 6.038 -6.125 1.00 3.38 C ATOM 234 NZ LYS A 14 -3.548 7.047 -7.206 1.00 3.82 N ATOM 0 H LYS A 14 0.136 2.379 -2.878 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.663 2.864 -2.905 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.981 4.811 -4.264 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.041 3.773 -5.318 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -3.120 2.595 -6.010 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -4.059 3.634 -4.957 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.366 4.570 -7.309 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -4.111 4.402 -7.316 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -4.255 6.083 -5.460 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -2.515 6.280 -5.526 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -3.639 7.994 -6.786 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.714 7.022 -7.827 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -4.400 6.832 -7.762 1.00 3.82 H new ATOM 248 N GLN A 15 -2.396 0.452 -3.429 1.00 1.34 N ATOM 249 CA GLN A 15 -2.485 -0.942 -3.849 1.00 1.58 C ATOM 250 C GLN A 15 -3.496 -1.657 -2.968 1.00 1.07 C ATOM 251 O GLN A 15 -4.462 -2.239 -3.455 1.00 1.07 O ATOM 252 CB GLN A 15 -1.126 -1.644 -3.760 1.00 2.44 C ATOM 253 CG GLN A 15 -1.157 -3.079 -4.270 1.00 3.03 C ATOM 254 CD GLN A 15 0.150 -3.815 -4.049 1.00 3.39 C ATOM 255 OE1 GLN A 15 0.545 -4.075 -2.914 1.00 3.98 O ATOM 256 NE2 GLN A 15 0.837 -4.152 -5.130 1.00 3.48 N ATOM 0 H GLN A 15 -2.856 0.647 -2.540 1.00 1.34 H new ATOM 0 HA GLN A 15 -2.803 -0.972 -4.891 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -0.393 -1.077 -4.334 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -0.790 -1.641 -2.723 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.961 -3.619 -3.770 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -1.390 -3.075 -5.335 1.00 3.03 H new ATOM 0 HE21 GLN A 15 0.478 -3.919 -6.056 1.00 3.48 H new ATOM 0 HE22 GLN A 15 1.726 -4.644 -5.037 1.00 3.48 H new ATOM 265 N LEU A 16 -3.282 -1.577 -1.662 1.00 1.29 N ATOM 266 CA LEU A 16 -4.195 -2.189 -0.713 1.00 1.69 C ATOM 267 C LEU A 16 -5.463 -1.349 -0.625 1.00 1.44 C ATOM 268 O LEU A 16 -6.574 -1.866 -0.721 1.00 1.64 O ATOM 269 CB LEU A 16 -3.544 -2.320 0.668 1.00 2.52 C ATOM 270 CG LEU A 16 -2.275 -3.181 0.717 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.503 -4.515 0.017 1.00 4.10 C ATOM 272 CD2 LEU A 16 -1.090 -2.445 0.105 1.00 3.88 C ATOM 0 H LEU A 16 -2.488 -1.096 -1.239 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.445 -3.192 -1.058 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.300 -1.322 1.032 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.276 -2.741 1.358 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.042 -3.379 1.763 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -1.591 -5.111 0.063 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.312 -5.052 0.512 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.769 -4.338 -1.025 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -0.204 -3.078 0.153 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -1.309 -2.205 -0.936 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -0.908 -1.524 0.659 1.00 3.88 H new ATOM 284 N ARG A 17 -5.277 -0.039 -0.467 1.00 1.58 N ATOM 285 CA ARG A 17 -6.398 0.892 -0.387 1.00 2.19 C ATOM 286 C ARG A 17 -7.341 0.668 -1.562 1.00 1.89 C ATOM 287 O ARG A 17 -8.558 0.820 -1.441 1.00 2.35 O ATOM 288 CB ARG A 17 -5.886 2.338 -0.374 1.00 2.89 C ATOM 289 CG ARG A 17 -5.201 2.771 -1.666 1.00 3.35 C ATOM 290 CD ARG A 17 -6.180 3.407 -2.646 1.00 4.06 C ATOM 291 NE ARG A 17 -6.749 4.646 -2.115 1.00 4.71 N ATOM 292 CZ ARG A 17 -7.582 5.433 -2.787 1.00 5.51 C ATOM 293 NH1 ARG A 17 -7.935 5.122 -4.026 1.00 5.81 N ATOM 294 NH2 ARG A 17 -8.060 6.531 -2.219 1.00 6.32 N ATOM 0 H ARG A 17 -4.359 0.400 -0.392 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.945 0.714 0.539 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.724 3.007 -0.179 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.185 2.456 0.453 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.407 3.481 -1.435 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.730 1.907 -2.134 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.670 3.615 -3.587 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.983 2.703 -2.867 1.00 4.06 H new ATOM 0 HE ARG A 17 -6.489 4.923 -1.168 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.567 4.278 -4.464 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -8.575 5.727 -4.541 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -7.788 6.772 -1.266 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -8.700 7.135 -2.735 1.00 6.32 H new ATOM 308 N ILE A 18 -6.764 0.286 -2.697 1.00 1.49 N ATOM 309 CA ILE A 18 -7.547 0.015 -3.891 1.00 1.87 C ATOM 310 C ILE A 18 -8.588 -1.047 -3.575 1.00 1.67 C ATOM 311 O ILE A 18 -9.754 -0.925 -3.945 1.00 2.25 O ATOM 312 CB ILE A 18 -6.653 -0.460 -5.058 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.598 0.603 -5.386 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.499 -0.776 -6.287 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.678 0.222 -6.526 1.00 3.38 C ATOM 0 H ILE A 18 -5.759 0.158 -2.812 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.035 0.939 -4.200 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.141 -1.373 -4.754 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.102 1.537 -5.635 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.998 0.793 -4.496 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.852 -1.109 -7.098 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.212 -1.564 -6.045 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.039 0.119 -6.597 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.960 1.024 -6.698 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.145 -0.694 -6.273 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.266 0.061 -7.430 1.00 3.38 H new ATOM 327 N MET A 19 -8.156 -2.070 -2.845 1.00 1.23 N ATOM 328 CA MET A 19 -9.040 -3.149 -2.427 1.00 1.79 C ATOM 329 C MET A 19 -9.784 -2.749 -1.159 1.00 2.13 C ATOM 330 O MET A 19 -9.853 -3.510 -0.193 1.00 2.78 O ATOM 331 CB MET A 19 -8.246 -4.435 -2.188 1.00 2.11 C ATOM 332 CG MET A 19 -7.545 -4.959 -3.430 1.00 2.73 C ATOM 333 SD MET A 19 -6.711 -6.532 -3.144 1.00 3.57 S ATOM 334 CE MET A 19 -5.509 -6.065 -1.900 1.00 4.32 C ATOM 0 H MET A 19 -7.192 -2.173 -2.529 1.00 1.23 H new ATOM 0 HA MET A 19 -9.763 -3.334 -3.222 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.503 -4.254 -1.411 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.921 -5.203 -1.811 1.00 2.11 H new ATOM 0 HG2 MET A 19 -8.274 -5.079 -4.231 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.817 -4.222 -3.770 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.753 -6.845 -1.814 1.00 4.32 H new ATOM 0 HE2 MET A 19 -5.033 -5.128 -2.188 1.00 4.32 H new ATOM 0 HE3 MET A 19 -6.010 -5.937 -0.940 1.00 4.32 H new ATOM 344 N ARG A 20 -10.332 -1.544 -1.165 1.00 2.15 N ATOM 345 CA ARG A 20 -11.064 -1.037 -0.014 1.00 2.94 C ATOM 346 C ARG A 20 -11.873 0.193 -0.399 1.00 3.25 C ATOM 347 O ARG A 20 -13.038 0.310 -0.028 1.00 3.90 O ATOM 348 CB ARG A 20 -10.096 -0.688 1.126 1.00 3.50 C ATOM 349 CG ARG A 20 -10.548 -1.166 2.504 1.00 4.14 C ATOM 350 CD ARG A 20 -11.878 -0.553 2.927 1.00 5.00 C ATOM 351 NE ARG A 20 -12.993 -1.017 2.103 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.410 -2.279 2.051 1.00 6.35 C ATOM 353 NH1 ARG A 20 -12.814 -3.211 2.778 1.00 6.73 N ATOM 354 NH2 ARG A 20 -14.416 -2.610 1.258 1.00 7.07 N ATOM 0 H ARG A 20 -10.284 -0.899 -1.954 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.746 -1.816 0.328 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.121 -1.123 0.905 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.963 0.393 1.155 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.638 -2.252 2.497 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -9.785 -0.914 3.241 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.073 -0.800 3.970 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -11.811 0.533 2.864 1.00 5.00 H new ATOM 0 HE ARG A 20 -13.483 -0.329 1.531 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -12.031 -2.963 3.382 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -13.138 -4.177 2.734 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -14.871 -1.898 0.687 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -14.736 -3.578 1.217 1.00 7.07 H new ATOM 368 N LEU A 21 -11.245 1.109 -1.139 1.00 3.12 N ATOM 369 CA LEU A 21 -11.911 2.338 -1.571 1.00 3.84 C ATOM 370 C LEU A 21 -12.858 2.829 -0.485 1.00 4.24 C ATOM 371 O LEU A 21 -14.012 3.161 -0.747 1.00 5.01 O ATOM 372 CB LEU A 21 -12.643 2.119 -2.909 1.00 4.12 C ATOM 373 CG LEU A 21 -13.563 0.888 -2.997 1.00 4.38 C ATOM 374 CD1 LEU A 21 -14.870 1.112 -2.247 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.841 0.542 -4.453 1.00 4.86 C ATOM 0 H LEU A 21 -10.278 1.023 -1.451 1.00 3.12 H new ATOM 0 HA LEU A 21 -11.159 3.110 -1.735 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -13.240 3.006 -3.120 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.895 2.043 -3.698 1.00 4.12 H new ATOM 0 HG LEU A 21 -13.048 0.052 -2.524 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -15.495 0.223 -2.331 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.657 1.309 -1.196 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -15.395 1.965 -2.677 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -14.493 -0.330 -4.502 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -14.328 1.386 -4.941 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -12.902 0.322 -4.960 1.00 4.86 H new ATOM 387 N LEU A 22 -12.341 2.840 0.745 1.00 4.08 N ATOM 388 CA LEU A 22 -13.103 3.248 1.924 1.00 4.88 C ATOM 389 C LEU A 22 -14.343 4.050 1.544 1.00 5.28 C ATOM 390 O LEU A 22 -14.254 5.138 0.975 1.00 6.01 O ATOM 391 CB LEU A 22 -12.220 4.057 2.880 1.00 5.46 C ATOM 392 CG LEU A 22 -12.828 4.342 4.263 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.052 5.242 4.152 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.186 3.039 4.968 1.00 7.00 C ATOM 0 H LEU A 22 -11.380 2.566 0.951 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.436 2.341 2.429 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.280 3.522 3.019 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -11.978 5.008 2.406 1.00 5.46 H new ATOM 0 HG LEU A 22 -12.079 4.866 4.857 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -14.460 5.426 5.146 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -13.766 6.190 3.696 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -14.807 4.755 3.534 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.615 3.260 5.945 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -13.912 2.489 4.369 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -12.288 2.435 5.094 1.00 7.00 H new ATOM 406 N THR A 23 -15.494 3.487 1.880 1.00 5.18 N ATOM 407 CA THR A 23 -16.778 4.108 1.599 1.00 5.93 C ATOM 408 C THR A 23 -17.866 3.431 2.423 1.00 6.53 C ATOM 409 O THR A 23 -18.758 4.089 2.947 1.00 6.88 O ATOM 410 CB THR A 23 -17.140 4.029 0.097 1.00 6.18 C ATOM 411 OG1 THR A 23 -18.363 4.736 -0.157 1.00 6.08 O ATOM 412 CG2 THR A 23 -17.285 2.581 -0.358 1.00 6.65 C ATOM 0 H THR A 23 -15.563 2.587 2.355 1.00 5.18 H new ATOM 0 HA THR A 23 -16.704 5.161 1.869 1.00 5.93 H new ATOM 0 HB THR A 23 -16.329 4.491 -0.466 1.00 6.18 H new ATOM 0 HG1 THR A 23 -18.581 4.680 -1.111 1.00 6.08 H new ATOM 0 HG21 THR A 23 -17.540 2.556 -1.418 1.00 6.65 H new ATOM 0 HG22 THR A 23 -16.345 2.054 -0.198 1.00 6.65 H new ATOM 0 HG23 THR A 23 -18.075 2.097 0.216 1.00 6.65 H new ATOM 420 N ARG A 24 -17.773 2.106 2.537 1.00 6.98 N ATOM 421 CA ARG A 24 -18.734 1.312 3.304 1.00 7.85 C ATOM 422 C ARG A 24 -20.083 1.222 2.594 1.00 8.62 C ATOM 423 O ARG A 24 -20.732 0.178 2.623 1.00 9.31 O ATOM 424 CB ARG A 24 -18.910 1.887 4.717 1.00 8.36 C ATOM 425 CG ARG A 24 -19.856 1.083 5.598 1.00 8.60 C ATOM 426 CD ARG A 24 -19.391 -0.356 5.772 1.00 9.15 C ATOM 427 NE ARG A 24 -18.060 -0.439 6.376 1.00 9.58 N ATOM 428 CZ ARG A 24 -17.443 -1.582 6.659 1.00 10.04 C ATOM 429 NH1 ARG A 24 -18.039 -2.738 6.411 1.00 10.14 N ATOM 430 NH2 ARG A 24 -16.233 -1.567 7.196 1.00 10.63 N ATOM 0 H ARG A 24 -17.033 1.555 2.103 1.00 6.98 H new ATOM 0 HA ARG A 24 -18.332 0.302 3.385 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -17.935 1.939 5.201 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -19.282 2.908 4.639 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -19.934 1.559 6.575 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -20.854 1.091 5.160 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -20.105 -0.894 6.396 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -19.379 -0.852 4.801 1.00 9.15 H new ATOM 0 HE ARG A 24 -17.577 0.433 6.593 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -18.973 -2.753 6.002 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -17.564 -3.614 6.629 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -15.773 -0.678 7.393 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -15.760 -2.444 7.413 1.00 10.63 H new ATOM 444 N LEU A 25 -20.500 2.317 1.964 1.00 8.76 N ATOM 445 CA LEU A 25 -21.772 2.355 1.252 1.00 9.72 C ATOM 446 C LEU A 25 -22.919 1.988 2.198 1.00 10.28 C ATOM 447 O LEU A 25 -23.652 1.017 1.915 1.00 10.67 O ATOM 448 CB LEU A 25 -21.730 1.412 0.037 1.00 10.09 C ATOM 449 CG LEU A 25 -22.930 1.506 -0.916 1.00 10.22 C ATOM 450 CD1 LEU A 25 -23.060 2.913 -1.482 1.00 10.59 C ATOM 451 CD2 LEU A 25 -22.796 0.486 -2.039 1.00 10.43 C ATOM 452 OXT LEU A 25 -23.067 2.679 3.228 1.00 10.54 O ATOM 0 H LEU A 25 -19.974 3.190 1.933 1.00 8.76 H new ATOM 0 HA LEU A 25 -21.946 3.367 0.887 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -20.822 1.618 -0.529 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -21.655 0.386 0.398 1.00 10.09 H new ATOM 0 HG LEU A 25 -23.836 1.283 -0.352 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -23.917 2.957 -2.155 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -23.203 3.622 -0.666 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -22.154 3.169 -2.031 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -23.654 0.565 -2.706 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -21.881 0.680 -2.599 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -22.756 -0.518 -1.616 1.00 10.43 H new TER 464 LEU A 25