USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 15 HIS : no HD1:sc= 0 X(o=0,f=0.008) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 153:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 149:sc= -0.523 (180deg=-2.62!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 148:sc= -0.52 (180deg=-3.22!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.096 5.088 0.156 1.00 0.00 N ATOM 2 CA LYS A 1 14.987 4.892 -1.319 1.00 0.00 C ATOM 3 C LYS A 1 13.669 4.191 -1.665 1.00 0.00 C ATOM 4 O LYS A 1 13.643 3.014 -1.968 1.00 0.00 O ATOM 5 CB LYS A 1 16.178 4.007 -1.690 1.00 0.00 C ATOM 6 CG LYS A 1 16.247 2.816 -0.735 1.00 0.00 C ATOM 7 CD LYS A 1 17.550 2.876 0.062 1.00 0.00 C ATOM 8 CE LYS A 1 17.912 1.473 0.552 1.00 0.00 C ATOM 9 NZ LYS A 1 19.215 1.639 1.253 1.00 0.00 N ATOM 0 H1 LYS A 1 16.097 5.054 0.438 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.695 6.012 0.414 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.573 4.335 0.646 1.00 0.00 H new ATOM 0 HA LYS A 1 14.996 5.837 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.078 3.657 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.102 4.582 -1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.393 2.830 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.194 1.883 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.352 3.274 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.440 3.552 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.149 1.079 1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.997 0.773 -0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.532 0.719 1.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.923 2.009 0.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.102 2.306 2.043 1.00 0.00 H new ATOM 25 N LEU A 2 12.577 4.907 -1.621 1.00 0.00 N ATOM 26 CA LEU A 2 11.258 4.289 -1.947 1.00 0.00 C ATOM 27 C LEU A 2 10.987 3.084 -1.041 1.00 0.00 C ATOM 28 O LEU A 2 11.699 2.100 -1.071 1.00 0.00 O ATOM 29 CB LEU A 2 11.372 3.844 -3.405 1.00 0.00 C ATOM 30 CG LEU A 2 11.437 5.070 -4.314 1.00 0.00 C ATOM 31 CD1 LEU A 2 12.628 4.935 -5.263 1.00 0.00 C ATOM 32 CD2 LEU A 2 10.145 5.164 -5.128 1.00 0.00 C ATOM 0 H LEU A 2 12.541 5.896 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 2 10.435 4.988 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.264 3.232 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.516 3.225 -3.674 1.00 0.00 H new ATOM 0 HG LEU A 2 11.554 5.969 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.676 5.809 -5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.548 4.862 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.510 4.038 -5.870 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.187 6.038 -5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.031 4.266 -5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.295 5.256 -4.452 1.00 0.00 H new ATOM 44 N LYS A 3 9.957 3.155 -0.242 1.00 0.00 N ATOM 45 CA LYS A 3 9.629 2.014 0.663 1.00 0.00 C ATOM 46 C LYS A 3 8.254 1.444 0.304 1.00 0.00 C ATOM 47 O LYS A 3 7.438 1.179 1.163 1.00 0.00 O ATOM 48 CB LYS A 3 9.606 2.614 2.069 1.00 0.00 C ATOM 49 CG LYS A 3 10.934 3.319 2.345 1.00 0.00 C ATOM 50 CD LYS A 3 11.681 2.577 3.454 1.00 0.00 C ATOM 51 CE LYS A 3 11.583 3.372 4.757 1.00 0.00 C ATOM 52 NZ LYS A 3 12.796 2.988 5.529 1.00 0.00 N ATOM 0 H LYS A 3 9.327 3.955 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 3 10.349 1.200 0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.781 3.321 2.161 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.438 1.830 2.808 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.539 3.346 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.755 4.353 2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.257 1.582 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.726 2.442 3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.560 4.445 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.672 3.126 5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.803 3.492 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.787 1.962 5.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.647 3.240 4.987 1.00 0.00 H new ATOM 66 N LEU A 4 7.988 1.261 -0.961 1.00 0.00 N ATOM 67 CA LEU A 4 6.662 0.718 -1.374 1.00 0.00 C ATOM 68 C LEU A 4 6.668 -0.813 -1.331 1.00 0.00 C ATOM 69 O LEU A 4 5.861 -1.461 -1.967 1.00 0.00 O ATOM 70 CB LEU A 4 6.470 1.210 -2.808 1.00 0.00 C ATOM 71 CG LEU A 4 7.594 0.661 -3.686 1.00 0.00 C ATOM 72 CD1 LEU A 4 7.001 0.043 -4.954 1.00 0.00 C ATOM 73 CD2 LEU A 4 8.536 1.802 -4.066 1.00 0.00 C ATOM 0 H LEU A 4 8.631 1.464 -1.726 1.00 0.00 H new ATOM 0 HA LEU A 4 5.860 1.046 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.503 0.884 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.472 2.300 -2.834 1.00 0.00 H new ATOM 0 HG LEU A 4 8.145 -0.104 -3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.804 -0.348 -5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.326 -0.768 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.450 0.804 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.340 1.416 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.982 2.564 -4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.959 2.241 -3.162 1.00 0.00 H new ATOM 85 N PHE A 5 7.566 -1.397 -0.587 1.00 0.00 N ATOM 86 CA PHE A 5 7.606 -2.885 -0.511 1.00 0.00 C ATOM 87 C PHE A 5 6.204 -3.428 -0.244 1.00 0.00 C ATOM 88 O PHE A 5 5.877 -4.547 -0.586 1.00 0.00 O ATOM 89 CB PHE A 5 8.544 -3.197 0.657 1.00 0.00 C ATOM 90 CG PHE A 5 9.842 -3.760 0.129 1.00 0.00 C ATOM 91 CD1 PHE A 5 10.617 -3.012 -0.765 1.00 0.00 C ATOM 92 CD2 PHE A 5 10.272 -5.028 0.536 1.00 0.00 C ATOM 93 CE1 PHE A 5 11.821 -3.532 -1.253 1.00 0.00 C ATOM 94 CE2 PHE A 5 11.477 -5.549 0.047 1.00 0.00 C ATOM 95 CZ PHE A 5 12.252 -4.801 -0.847 1.00 0.00 C ATOM 0 H PHE A 5 8.270 -0.912 -0.031 1.00 0.00 H new ATOM 0 HA PHE A 5 7.953 -3.343 -1.437 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.736 -2.292 1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.074 -3.912 1.333 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.286 -2.033 -1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.675 -5.605 1.227 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.418 -2.954 -1.943 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.808 -6.528 0.360 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.181 -5.202 -1.223 1.00 0.00 H new ATOM 105 N LYS A 6 5.376 -2.633 0.364 1.00 0.00 N ATOM 106 CA LYS A 6 3.984 -3.078 0.664 1.00 0.00 C ATOM 107 C LYS A 6 3.072 -2.833 -0.536 1.00 0.00 C ATOM 108 O LYS A 6 2.057 -3.479 -0.706 1.00 0.00 O ATOM 109 CB LYS A 6 3.541 -2.230 1.858 1.00 0.00 C ATOM 110 CG LYS A 6 3.753 -0.744 1.548 1.00 0.00 C ATOM 111 CD LYS A 6 2.800 0.096 2.406 1.00 0.00 C ATOM 112 CE LYS A 6 3.587 1.180 3.150 1.00 0.00 C ATOM 113 NZ LYS A 6 4.544 1.724 2.147 1.00 0.00 N ATOM 0 H LYS A 6 5.601 -1.686 0.670 1.00 0.00 H new ATOM 0 HA LYS A 6 3.935 -4.145 0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.490 -2.418 2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.109 -2.510 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.786 -0.463 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.572 -0.552 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.038 0.555 1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.280 -0.543 3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.925 1.960 3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.112 0.765 4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.713 2.732 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.443 1.205 2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.145 1.616 1.193 1.00 0.00 H new ATOM 127 N LYS A 7 3.429 -1.903 -1.366 1.00 0.00 N ATOM 128 CA LYS A 7 2.589 -1.602 -2.562 1.00 0.00 C ATOM 129 C LYS A 7 2.848 -2.641 -3.658 1.00 0.00 C ATOM 130 O LYS A 7 2.186 -2.659 -4.678 1.00 0.00 O ATOM 131 CB LYS A 7 3.020 -0.194 -3.003 1.00 0.00 C ATOM 132 CG LYS A 7 2.977 -0.074 -4.534 1.00 0.00 C ATOM 133 CD LYS A 7 3.021 1.399 -4.947 1.00 0.00 C ATOM 134 CE LYS A 7 3.762 1.530 -6.281 1.00 0.00 C ATOM 135 NZ LYS A 7 2.702 1.844 -7.282 1.00 0.00 N ATOM 0 H LYS A 7 4.269 -1.332 -1.272 1.00 0.00 H new ATOM 0 HA LYS A 7 1.520 -1.640 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.363 0.551 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.028 0.013 -2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.820 -0.608 -4.972 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.070 -0.541 -4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.009 1.793 -5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.523 1.989 -4.180 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.512 2.320 -6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.284 0.607 -6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.133 1.949 -8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.006 1.072 -7.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.227 2.731 -7.018 1.00 0.00 H new ATOM 149 N ILE A 8 3.798 -3.504 -3.456 1.00 0.00 N ATOM 150 CA ILE A 8 4.084 -4.536 -4.490 1.00 0.00 C ATOM 151 C ILE A 8 3.118 -5.708 -4.332 1.00 0.00 C ATOM 152 O ILE A 8 3.008 -6.559 -5.192 1.00 0.00 O ATOM 153 CB ILE A 8 5.523 -4.981 -4.234 1.00 0.00 C ATOM 154 CG1 ILE A 8 6.434 -3.751 -4.174 1.00 0.00 C ATOM 155 CG2 ILE A 8 5.978 -5.901 -5.368 1.00 0.00 C ATOM 156 CD1 ILE A 8 7.888 -4.196 -4.008 1.00 0.00 C ATOM 0 H ILE A 8 4.388 -3.542 -2.625 1.00 0.00 H new ATOM 0 HA ILE A 8 3.961 -4.153 -5.503 1.00 0.00 H new ATOM 0 HB ILE A 8 5.577 -5.518 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.325 -3.161 -5.084 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.142 -3.110 -3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.005 -6.220 -5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.328 -6.775 -5.410 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.926 -5.364 -6.315 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.534 -3.319 -3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.991 -4.767 -3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.177 -4.819 -4.855 1.00 0.00 H new ATOM 168 N GLY A 9 2.420 -5.756 -3.234 1.00 0.00 N ATOM 169 CA GLY A 9 1.458 -6.873 -3.007 1.00 0.00 C ATOM 170 C GLY A 9 0.144 -6.333 -2.428 1.00 0.00 C ATOM 171 O GLY A 9 -0.781 -7.078 -2.173 1.00 0.00 O ATOM 0 H GLY A 9 2.473 -5.070 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.264 -7.392 -3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.892 -7.603 -2.324 1.00 0.00 H new ATOM 175 N ILE A 10 0.053 -5.049 -2.215 1.00 0.00 N ATOM 176 CA ILE A 10 -1.201 -4.474 -1.651 1.00 0.00 C ATOM 177 C ILE A 10 -1.524 -3.145 -2.337 1.00 0.00 C ATOM 178 O ILE A 10 -2.140 -2.270 -1.762 1.00 0.00 O ATOM 179 CB ILE A 10 -0.891 -4.256 -0.173 1.00 0.00 C ATOM 180 CG1 ILE A 10 -0.288 -5.537 0.406 1.00 0.00 C ATOM 181 CG2 ILE A 10 -2.178 -3.911 0.579 1.00 0.00 C ATOM 182 CD1 ILE A 10 -0.173 -5.402 1.923 1.00 0.00 C ATOM 0 H ILE A 10 0.793 -4.373 -2.407 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.065 -5.122 -1.798 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.183 -3.434 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.913 -6.393 0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.694 -5.719 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.953 -3.756 1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.610 -3.001 0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.890 -4.730 0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.257 -6.314 2.338 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.469 -4.555 2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.163 -5.240 2.350 1.00 0.00 H new ATOM 194 N GLY A 11 -1.113 -2.990 -3.563 1.00 0.00 N ATOM 195 CA GLY A 11 -1.393 -1.722 -4.287 1.00 0.00 C ATOM 196 C GLY A 11 -2.887 -1.434 -4.253 1.00 0.00 C ATOM 197 O GLY A 11 -3.381 -0.726 -3.400 1.00 0.00 O ATOM 0 H GLY A 11 -0.594 -3.688 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.843 -0.900 -3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.050 -1.797 -5.319 1.00 0.00 H new ATOM 201 N LYS A 12 -3.602 -1.977 -5.185 1.00 0.00 N ATOM 202 CA LYS A 12 -5.074 -1.742 -5.234 1.00 0.00 C ATOM 203 C LYS A 12 -5.725 -2.148 -3.913 1.00 0.00 C ATOM 204 O LYS A 12 -6.832 -1.751 -3.607 1.00 0.00 O ATOM 205 CB LYS A 12 -5.585 -2.620 -6.377 1.00 0.00 C ATOM 206 CG LYS A 12 -5.706 -1.782 -7.652 1.00 0.00 C ATOM 207 CD LYS A 12 -4.341 -1.695 -8.338 1.00 0.00 C ATOM 208 CE LYS A 12 -4.493 -2.019 -9.827 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.225 -2.704 -10.214 1.00 0.00 N ATOM 0 H LYS A 12 -3.235 -2.578 -5.923 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.313 -0.690 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.903 -3.454 -6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.554 -3.047 -6.117 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.436 -2.230 -8.326 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.067 -0.783 -7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.923 -0.696 -8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.644 -2.392 -7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.356 -2.661 -10.003 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.645 -1.113 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.260 -2.955 -11.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.420 -2.068 -10.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.110 -3.568 -9.646 1.00 0.00 H new ATOM 223 N PHE A 13 -5.047 -2.928 -3.127 1.00 0.00 N ATOM 224 CA PHE A 13 -5.634 -3.352 -1.823 1.00 0.00 C ATOM 225 C PHE A 13 -5.792 -2.141 -0.911 1.00 0.00 C ATOM 226 O PHE A 13 -6.846 -1.892 -0.359 1.00 0.00 O ATOM 227 CB PHE A 13 -4.643 -4.356 -1.233 1.00 0.00 C ATOM 228 CG PHE A 13 -5.231 -5.746 -1.310 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.229 -6.439 -2.526 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.780 -6.340 -0.166 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.775 -7.726 -2.600 1.00 0.00 C ATOM 232 CE2 PHE A 13 -6.327 -7.628 -0.241 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.324 -8.321 -1.458 1.00 0.00 C ATOM 0 H PHE A 13 -4.115 -3.292 -3.326 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.622 -3.797 -1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.700 -4.317 -1.779 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.422 -4.100 -0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.806 -5.981 -3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.782 -5.806 0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.773 -8.260 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.751 -8.086 0.640 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.745 -9.314 -1.515 1.00 0.00 H new ATOM 243 N LEU A 14 -4.755 -1.380 -0.768 1.00 0.00 N ATOM 244 CA LEU A 14 -4.830 -0.164 0.090 1.00 0.00 C ATOM 245 C LEU A 14 -5.832 0.818 -0.513 1.00 0.00 C ATOM 246 O LEU A 14 -6.280 1.748 0.128 1.00 0.00 O ATOM 247 CB LEU A 14 -3.420 0.426 0.072 1.00 0.00 C ATOM 248 CG LEU A 14 -3.406 1.747 0.845 1.00 0.00 C ATOM 249 CD1 LEU A 14 -2.029 1.953 1.477 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.706 2.902 -0.114 1.00 0.00 C ATOM 0 H LEU A 14 -3.850 -1.543 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.157 -0.384 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.716 -0.276 0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.097 0.591 -0.956 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.164 1.719 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.018 2.894 2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.815 1.131 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.270 1.982 0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.696 3.843 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.948 2.931 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.688 2.755 -0.565 1.00 0.00 H new ATOM 262 N HIS A 15 -6.183 0.606 -1.747 1.00 0.00 N ATOM 263 CA HIS A 15 -7.153 1.501 -2.425 1.00 0.00 C ATOM 264 C HIS A 15 -8.576 1.051 -2.122 1.00 0.00 C ATOM 265 O HIS A 15 -9.477 1.847 -1.949 1.00 0.00 O ATOM 266 CB HIS A 15 -6.840 1.328 -3.907 1.00 0.00 C ATOM 267 CG HIS A 15 -7.013 2.639 -4.623 1.00 0.00 C ATOM 268 ND1 HIS A 15 -8.245 3.265 -4.739 1.00 0.00 N ATOM 269 CD2 HIS A 15 -6.118 3.454 -5.270 1.00 0.00 C ATOM 270 CE1 HIS A 15 -8.058 4.404 -5.432 1.00 0.00 C ATOM 271 NE2 HIS A 15 -6.779 4.567 -5.780 1.00 0.00 N ATOM 0 H HIS A 15 -5.833 -0.161 -2.322 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.076 2.539 -2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.819 0.967 -4.032 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.499 0.577 -4.342 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.060 3.260 -5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.846 5.101 -5.677 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.374 5.341 -6.306 1.00 0.00 H new ATOM 279 N SER A 16 -8.773 -0.228 -2.062 1.00 0.00 N ATOM 280 CA SER A 16 -10.133 -0.767 -1.773 1.00 0.00 C ATOM 281 C SER A 16 -10.546 -0.412 -0.348 1.00 0.00 C ATOM 282 O SER A 16 -11.712 -0.248 -0.045 1.00 0.00 O ATOM 283 CB SER A 16 -10.010 -2.281 -1.948 1.00 0.00 C ATOM 284 OG SER A 16 -10.566 -2.936 -0.815 1.00 0.00 O ATOM 0 H SER A 16 -8.049 -0.933 -2.201 1.00 0.00 H new ATOM 0 HA SER A 16 -10.894 -0.350 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.528 -2.596 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.963 -2.560 -2.065 1.00 0.00 H new ATOM 0 HG SER A 16 -10.489 -3.906 -0.928 1.00 0.00 H new ATOM 290 N ALA A 17 -9.595 -0.276 0.522 1.00 0.00 N ATOM 291 CA ALA A 17 -9.916 0.089 1.931 1.00 0.00 C ATOM 292 C ALA A 17 -9.898 1.608 2.078 1.00 0.00 C ATOM 293 O ALA A 17 -10.401 2.162 3.035 1.00 0.00 O ATOM 294 CB ALA A 17 -8.816 -0.550 2.778 1.00 0.00 C ATOM 0 H ALA A 17 -8.603 -0.401 0.322 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.903 -0.257 2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.988 -0.322 3.830 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.827 -1.630 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.847 -0.154 2.475 1.00 0.00 H new ATOM 300 N LYS A 18 -9.323 2.281 1.125 1.00 0.00 N ATOM 301 CA LYS A 18 -9.265 3.768 1.181 1.00 0.00 C ATOM 302 C LYS A 18 -10.547 4.363 0.594 1.00 0.00 C ATOM 303 O LYS A 18 -10.729 5.564 0.564 1.00 0.00 O ATOM 304 CB LYS A 18 -8.055 4.146 0.324 1.00 0.00 C ATOM 305 CG LYS A 18 -7.974 5.667 0.190 1.00 0.00 C ATOM 306 CD LYS A 18 -8.456 6.080 -1.202 1.00 0.00 C ATOM 307 CE LYS A 18 -7.477 7.089 -1.809 1.00 0.00 C ATOM 308 NZ LYS A 18 -7.776 7.080 -3.267 1.00 0.00 N ATOM 0 H LYS A 18 -8.887 1.863 0.303 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.176 4.145 2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.141 3.762 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.138 3.688 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.586 6.144 0.955 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.949 6.003 0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.535 5.203 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.452 6.519 -1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.618 8.082 -1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.443 6.803 -1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.520 8.000 -3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.226 6.328 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.791 6.906 -3.412 1.00 0.00 H new ATOM 322 N LYS A 19 -11.434 3.532 0.121 1.00 0.00 N ATOM 323 CA LYS A 19 -12.701 4.053 -0.469 1.00 0.00 C ATOM 324 C LYS A 19 -13.905 3.252 0.039 1.00 0.00 C ATOM 325 O LYS A 19 -15.039 3.547 -0.286 1.00 0.00 O ATOM 326 CB LYS A 19 -12.534 3.872 -1.978 1.00 0.00 C ATOM 327 CG LYS A 19 -12.275 5.230 -2.632 1.00 0.00 C ATOM 328 CD LYS A 19 -13.410 6.193 -2.278 1.00 0.00 C ATOM 329 CE LYS A 19 -12.822 7.495 -1.732 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.843 8.536 -2.038 1.00 0.00 N ATOM 0 H LYS A 19 -11.338 2.517 0.117 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.883 5.093 -0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.706 3.194 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.430 3.418 -2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.322 5.634 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.204 5.117 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.017 6.397 -3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.068 5.740 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.637 7.426 -0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.868 7.726 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.511 9.459 -1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.993 8.584 -3.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.739 8.293 -1.569 1.00 0.00 H new ATOM 344 N PHE A 20 -13.673 2.242 0.831 1.00 0.00 N ATOM 345 CA PHE A 20 -14.810 1.429 1.351 1.00 0.00 C ATOM 346 C PHE A 20 -14.495 0.884 2.749 1.00 0.00 C ATOM 347 O PHE A 20 -15.299 0.191 3.341 1.00 0.00 O ATOM 348 CB PHE A 20 -14.962 0.282 0.354 1.00 0.00 C ATOM 349 CG PHE A 20 -16.417 0.124 -0.016 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.203 1.255 -0.268 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.980 -1.154 -0.109 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.552 1.107 -0.614 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.329 -1.302 -0.453 1.00 0.00 C ATOM 354 CZ PHE A 20 -19.115 -0.171 -0.706 1.00 0.00 C ATOM 0 H PHE A 20 -12.748 1.944 1.141 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.722 2.019 1.445 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.369 0.481 -0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.584 -0.644 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.769 2.241 -0.196 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.374 -2.026 0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.158 1.979 -0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -18.763 -2.288 -0.523 1.00 0.00 H new ATOM 0 HZ PHE A 20 -20.155 -0.285 -0.972 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.347 1.162 3.307 1.00 0.00 N TER 367 NH2 A 21