USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 Single : A 1 LYS N :NH3+ -120:sc= 0.0334 (180deg=-0.565) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0141) USER MOD Single : A 6 LYS NZ :NH3+ 141:sc= -0.107 (180deg=-1.63!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= -0.0353 (180deg=-0.177) USER MOD Single : A 15 HIS : no HD1:sc= -0.15 K(o=-0.15,f=-0.69) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.273) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.529) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.712 -2.771 -16.198 1.00 0.00 N ATOM 2 CA LYS A 1 9.754 -3.600 -14.959 1.00 0.00 C ATOM 3 C LYS A 1 8.421 -3.496 -14.212 1.00 0.00 C ATOM 4 O LYS A 1 7.495 -2.854 -14.664 1.00 0.00 O ATOM 5 CB LYS A 1 10.887 -3.004 -14.122 1.00 0.00 C ATOM 6 CG LYS A 1 12.235 -3.417 -14.716 1.00 0.00 C ATOM 7 CD LYS A 1 13.351 -2.581 -14.084 1.00 0.00 C ATOM 8 CE LYS A 1 13.394 -1.200 -14.743 1.00 0.00 C ATOM 9 NZ LYS A 1 13.381 -0.233 -13.609 1.00 0.00 N ATOM 0 H1 LYS A 1 9.865 -3.379 -17.028 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.784 -2.308 -16.275 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.458 -2.047 -16.157 1.00 0.00 H new ATOM 0 HA LYS A 1 9.918 -4.656 -15.172 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.805 -1.917 -14.101 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.811 -3.349 -13.091 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.414 -4.477 -14.536 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.227 -3.274 -15.797 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.180 -2.479 -13.012 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.310 -3.084 -14.207 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.289 -1.081 -15.353 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.538 -1.049 -15.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.409 0.738 -13.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.514 -0.365 -13.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.211 -0.396 -13.004 1.00 0.00 H new ATOM 25 N LEU A 2 8.319 -4.121 -13.070 1.00 0.00 N ATOM 26 CA LEU A 2 7.047 -4.055 -12.294 1.00 0.00 C ATOM 27 C LEU A 2 7.248 -3.207 -11.037 1.00 0.00 C ATOM 28 O LEU A 2 8.287 -3.253 -10.409 1.00 0.00 O ATOM 29 CB LEU A 2 6.734 -5.502 -11.916 1.00 0.00 C ATOM 30 CG LEU A 2 6.850 -6.392 -13.153 1.00 0.00 C ATOM 31 CD1 LEU A 2 7.770 -7.575 -12.846 1.00 0.00 C ATOM 32 CD2 LEU A 2 5.461 -6.912 -13.533 1.00 0.00 C ATOM 0 H LEU A 2 9.061 -4.674 -12.641 1.00 0.00 H new ATOM 0 HA LEU A 2 6.237 -3.601 -12.865 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.423 -5.844 -11.144 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.729 -5.570 -11.499 1.00 0.00 H new ATOM 0 HG LEU A 2 7.264 -5.816 -13.980 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.853 -8.210 -13.728 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.758 -7.206 -12.571 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.356 -8.153 -12.020 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.539 -7.547 -14.415 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.050 -7.489 -12.705 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.804 -6.070 -13.750 1.00 0.00 H new ATOM 44 N LYS A 3 6.268 -2.430 -10.663 1.00 0.00 N ATOM 45 CA LYS A 3 6.421 -1.583 -9.448 1.00 0.00 C ATOM 46 C LYS A 3 5.185 -1.693 -8.551 1.00 0.00 C ATOM 47 O LYS A 3 4.491 -0.724 -8.314 1.00 0.00 O ATOM 48 CB LYS A 3 6.574 -0.159 -9.976 1.00 0.00 C ATOM 49 CG LYS A 3 8.061 0.165 -10.129 1.00 0.00 C ATOM 50 CD LYS A 3 8.223 1.505 -10.849 1.00 0.00 C ATOM 51 CE LYS A 3 9.479 1.461 -11.720 1.00 0.00 C ATOM 52 NZ LYS A 3 10.611 1.652 -10.770 1.00 0.00 N ATOM 0 H LYS A 3 5.373 -2.346 -11.144 1.00 0.00 H new ATOM 0 HA LYS A 3 7.273 -1.890 -8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.067 -0.058 -10.936 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.104 0.548 -9.292 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.537 0.207 -9.149 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.559 -0.624 -10.692 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.347 1.709 -11.464 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.298 2.315 -10.123 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.561 0.510 -12.247 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.462 2.245 -12.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.213 2.434 -11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.238 1.877 -9.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.174 0.779 -10.721 1.00 0.00 H new ATOM 66 N LEU A 4 4.915 -2.862 -8.041 1.00 0.00 N ATOM 67 CA LEU A 4 3.734 -3.027 -7.149 1.00 0.00 C ATOM 68 C LEU A 4 4.192 -2.960 -5.689 1.00 0.00 C ATOM 69 O LEU A 4 3.870 -3.809 -4.882 1.00 0.00 O ATOM 70 CB LEU A 4 3.166 -4.407 -7.488 1.00 0.00 C ATOM 71 CG LEU A 4 4.167 -5.491 -7.084 1.00 0.00 C ATOM 72 CD1 LEU A 4 3.549 -6.372 -5.995 1.00 0.00 C ATOM 73 CD2 LEU A 4 4.506 -6.351 -8.303 1.00 0.00 C ATOM 0 H LEU A 4 5.460 -3.709 -8.203 1.00 0.00 H new ATOM 0 HA LEU A 4 2.983 -2.249 -7.287 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.221 -4.559 -6.967 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.956 -4.472 -8.556 1.00 0.00 H new ATOM 0 HG LEU A 4 5.076 -5.025 -6.704 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.260 -7.145 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.305 -5.760 -5.127 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.641 -6.839 -6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.219 -7.124 -8.016 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.597 -6.819 -8.682 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.943 -5.724 -9.080 1.00 0.00 H new ATOM 85 N PHE A 5 4.955 -1.955 -5.352 1.00 0.00 N ATOM 86 CA PHE A 5 5.455 -1.818 -3.952 1.00 0.00 C ATOM 87 C PHE A 5 4.290 -1.755 -2.968 1.00 0.00 C ATOM 88 O PHE A 5 4.361 -2.248 -1.862 1.00 0.00 O ATOM 89 CB PHE A 5 6.228 -0.501 -3.944 1.00 0.00 C ATOM 90 CG PHE A 5 7.674 -0.755 -4.303 1.00 0.00 C ATOM 91 CD1 PHE A 5 8.070 -0.762 -5.646 1.00 0.00 C ATOM 92 CD2 PHE A 5 8.618 -0.979 -3.293 1.00 0.00 C ATOM 93 CE1 PHE A 5 9.411 -0.992 -5.978 1.00 0.00 C ATOM 94 CE2 PHE A 5 9.958 -1.208 -3.627 1.00 0.00 C ATOM 95 CZ PHE A 5 10.355 -1.215 -4.969 1.00 0.00 C ATOM 0 H PHE A 5 5.256 -1.218 -5.990 1.00 0.00 H new ATOM 0 HA PHE A 5 6.072 -2.665 -3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.784 0.196 -4.655 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.164 -0.037 -2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.342 -0.590 -6.425 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.312 -0.975 -2.257 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.717 -0.997 -7.014 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.686 -1.379 -2.848 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.389 -1.392 -5.226 1.00 0.00 H new ATOM 105 N LYS A 6 3.224 -1.144 -3.367 1.00 0.00 N ATOM 106 CA LYS A 6 2.040 -1.029 -2.467 1.00 0.00 C ATOM 107 C LYS A 6 1.689 -2.396 -1.868 1.00 0.00 C ATOM 108 O LYS A 6 1.036 -2.487 -0.847 1.00 0.00 O ATOM 109 CB LYS A 6 0.908 -0.534 -3.367 1.00 0.00 C ATOM 110 CG LYS A 6 0.892 0.995 -3.371 1.00 0.00 C ATOM 111 CD LYS A 6 0.444 1.497 -4.744 1.00 0.00 C ATOM 112 CE LYS A 6 1.612 2.207 -5.435 1.00 0.00 C ATOM 113 NZ LYS A 6 2.549 1.118 -5.835 1.00 0.00 N ATOM 0 H LYS A 6 3.112 -0.713 -4.284 1.00 0.00 H new ATOM 0 HA LYS A 6 2.224 -0.355 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.045 -0.910 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.048 -0.917 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.217 1.364 -2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.885 1.380 -3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.100 0.662 -5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.398 2.180 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.272 2.772 -6.303 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.096 2.916 -4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.949 1.331 -6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.317 1.048 -5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.035 0.215 -5.876 1.00 0.00 H new ATOM 127 N LYS A 7 2.113 -3.458 -2.495 1.00 0.00 N ATOM 128 CA LYS A 7 1.798 -4.814 -1.960 1.00 0.00 C ATOM 129 C LYS A 7 2.653 -5.112 -0.726 1.00 0.00 C ATOM 130 O LYS A 7 2.416 -6.061 -0.007 1.00 0.00 O ATOM 131 CB LYS A 7 2.135 -5.778 -3.102 1.00 0.00 C ATOM 132 CG LYS A 7 2.298 -7.197 -2.551 1.00 0.00 C ATOM 133 CD LYS A 7 1.014 -7.617 -1.834 1.00 0.00 C ATOM 134 CE LYS A 7 -0.085 -7.873 -2.870 1.00 0.00 C ATOM 135 NZ LYS A 7 -1.365 -7.832 -2.104 1.00 0.00 N ATOM 0 H LYS A 7 2.663 -3.447 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 7 0.758 -4.904 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.345 -5.758 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.053 -5.463 -3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.517 -7.891 -3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.141 -7.236 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.191 -8.517 -1.245 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.700 -6.838 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.071 -7.115 -3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.051 -8.838 -3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.162 -8.000 -2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.354 -8.569 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.472 -6.899 -1.657 1.00 0.00 H new ATOM 149 N ILE A 8 3.642 -4.307 -0.480 1.00 0.00 N ATOM 150 CA ILE A 8 4.516 -4.537 0.706 1.00 0.00 C ATOM 151 C ILE A 8 3.706 -4.399 2.000 1.00 0.00 C ATOM 152 O ILE A 8 3.932 -5.106 2.963 1.00 0.00 O ATOM 153 CB ILE A 8 5.585 -3.450 0.623 1.00 0.00 C ATOM 154 CG1 ILE A 8 6.448 -3.687 -0.621 1.00 0.00 C ATOM 155 CG2 ILE A 8 6.466 -3.500 1.873 1.00 0.00 C ATOM 156 CD1 ILE A 8 7.526 -2.607 -0.714 1.00 0.00 C ATOM 0 H ILE A 8 3.887 -3.496 -1.048 1.00 0.00 H new ATOM 0 HA ILE A 8 4.949 -5.537 0.712 1.00 0.00 H new ATOM 0 HB ILE A 8 5.108 -2.472 0.558 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.911 -4.673 -0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.826 -3.671 -1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.228 -2.723 1.812 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.851 -3.336 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.947 -4.476 1.941 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.138 -2.779 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.054 -1.627 -0.783 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.156 -2.644 0.175 1.00 0.00 H new ATOM 168 N GLY A 9 2.766 -3.494 2.034 1.00 0.00 N ATOM 169 CA GLY A 9 1.948 -3.314 3.269 1.00 0.00 C ATOM 170 C GLY A 9 0.887 -2.234 3.039 1.00 0.00 C ATOM 171 O GLY A 9 -0.191 -2.280 3.598 1.00 0.00 O ATOM 0 H GLY A 9 2.529 -2.872 1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.469 -4.255 3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.591 -3.033 4.103 1.00 0.00 H new ATOM 175 N ILE A 10 1.184 -1.262 2.221 1.00 0.00 N ATOM 176 CA ILE A 10 0.193 -0.181 1.953 1.00 0.00 C ATOM 177 C ILE A 10 -0.520 -0.449 0.627 1.00 0.00 C ATOM 178 O ILE A 10 -0.527 0.377 -0.265 1.00 0.00 O ATOM 179 CB ILE A 10 1.027 1.100 1.871 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.791 1.291 3.184 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.105 2.300 1.639 1.00 0.00 C ATOM 182 CD1 ILE A 10 3.291 1.119 2.934 1.00 0.00 C ATOM 0 H ILE A 10 2.071 -1.169 1.726 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.578 -0.115 2.721 1.00 0.00 H new ATOM 0 HB ILE A 10 1.733 1.022 1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.591 2.282 3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.450 0.567 3.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.701 3.211 1.581 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.442 2.164 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.602 2.381 2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.834 1.255 3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.483 0.119 2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.626 1.860 2.209 1.00 0.00 H new ATOM 194 N GLY A 11 -1.107 -1.607 0.486 1.00 0.00 N ATOM 195 CA GLY A 11 -1.806 -1.935 -0.789 1.00 0.00 C ATOM 196 C GLY A 11 -3.234 -2.414 -0.509 1.00 0.00 C ATOM 197 O GLY A 11 -4.167 -2.029 -1.187 1.00 0.00 O ATOM 0 H GLY A 11 -1.133 -2.338 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.830 -1.057 -1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.255 -2.708 -1.324 1.00 0.00 H new ATOM 201 N LYS A 12 -3.420 -3.257 0.471 1.00 0.00 N ATOM 202 CA LYS A 12 -4.797 -3.753 0.762 1.00 0.00 C ATOM 203 C LYS A 12 -5.610 -2.676 1.487 1.00 0.00 C ATOM 204 O LYS A 12 -6.825 -2.657 1.430 1.00 0.00 O ATOM 205 CB LYS A 12 -4.606 -4.990 1.645 1.00 0.00 C ATOM 206 CG LYS A 12 -4.107 -4.577 3.030 1.00 0.00 C ATOM 207 CD LYS A 12 -5.102 -5.054 4.089 1.00 0.00 C ATOM 208 CE LYS A 12 -4.709 -6.456 4.565 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.577 -7.385 3.789 1.00 0.00 N ATOM 0 H LYS A 12 -2.686 -3.621 1.078 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.347 -3.995 -0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.548 -5.530 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.892 -5.671 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.124 -5.008 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.996 -3.494 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.112 -4.362 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.110 -5.068 3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.653 -6.654 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.870 -6.568 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.477 -8.349 4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.569 -7.083 3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.292 -7.372 2.789 1.00 0.00 H new ATOM 223 N PHE A 13 -4.952 -1.770 2.157 1.00 0.00 N ATOM 224 CA PHE A 13 -5.692 -0.692 2.871 1.00 0.00 C ATOM 225 C PHE A 13 -6.434 0.175 1.855 1.00 0.00 C ATOM 226 O PHE A 13 -7.585 0.521 2.034 1.00 0.00 O ATOM 227 CB PHE A 13 -4.616 0.125 3.583 1.00 0.00 C ATOM 228 CG PHE A 13 -5.144 0.594 4.918 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.006 1.695 4.980 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.777 -0.075 6.092 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.501 2.128 6.216 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.272 0.358 7.329 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.134 1.460 7.391 1.00 0.00 C ATOM 0 H PHE A 13 -3.936 -1.730 2.241 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.431 -1.083 3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.720 -0.479 3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.329 0.981 2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.289 2.211 4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.112 -0.925 6.044 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.166 2.978 6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.989 -0.158 8.235 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.516 1.795 8.344 1.00 0.00 H new ATOM 243 N LEU A 14 -5.777 0.521 0.783 1.00 0.00 N ATOM 244 CA LEU A 14 -6.437 1.359 -0.257 1.00 0.00 C ATOM 245 C LEU A 14 -7.764 0.722 -0.673 1.00 0.00 C ATOM 246 O LEU A 14 -8.763 1.393 -0.838 1.00 0.00 O ATOM 247 CB LEU A 14 -5.455 1.371 -1.428 1.00 0.00 C ATOM 248 CG LEU A 14 -4.374 2.418 -1.170 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.253 2.262 -2.199 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.983 3.817 -1.287 1.00 0.00 C ATOM 0 H LEU A 14 -4.812 0.260 0.582 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.663 2.365 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.003 0.387 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.981 1.596 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.967 2.280 -0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.482 3.010 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.819 1.266 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.658 2.399 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.213 4.566 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.390 3.954 -2.289 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.781 3.929 -0.553 1.00 0.00 H new ATOM 262 N HIS A 15 -7.782 -0.572 -0.838 1.00 0.00 N ATOM 263 CA HIS A 15 -9.047 -1.255 -1.235 1.00 0.00 C ATOM 264 C HIS A 15 -10.161 -0.885 -0.266 1.00 0.00 C ATOM 265 O HIS A 15 -11.152 -0.275 -0.624 1.00 0.00 O ATOM 266 CB HIS A 15 -8.737 -2.747 -1.141 1.00 0.00 C ATOM 267 CG HIS A 15 -9.786 -3.520 -1.889 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.085 -3.640 -1.423 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.745 -4.219 -3.070 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.768 -4.384 -2.311 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.998 -4.764 -3.335 1.00 0.00 N ATOM 0 H HIS A 15 -6.977 -1.186 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.378 -0.969 -2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.751 -2.952 -1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.713 -3.060 -0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.873 -4.329 -3.698 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.812 -4.643 -2.209 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.270 -5.331 -4.138 1.00 0.00 H new ATOM 279 N SER A 16 -9.993 -1.254 0.962 1.00 0.00 N ATOM 280 CA SER A 16 -11.024 -0.938 1.990 1.00 0.00 C ATOM 281 C SER A 16 -11.481 0.510 1.842 1.00 0.00 C ATOM 282 O SER A 16 -12.583 0.870 2.207 1.00 0.00 O ATOM 283 CB SER A 16 -10.328 -1.153 3.334 1.00 0.00 C ATOM 284 OG SER A 16 -11.234 -1.773 4.236 1.00 0.00 O ATOM 0 H SER A 16 -9.181 -1.766 1.308 1.00 0.00 H new ATOM 0 HA SER A 16 -11.912 -1.563 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.443 -1.776 3.203 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.989 -0.199 3.738 1.00 0.00 H new ATOM 0 HG SER A 16 -10.791 -1.914 5.099 1.00 0.00 H new ATOM 290 N ALA A 17 -10.642 1.338 1.298 1.00 0.00 N ATOM 291 CA ALA A 17 -11.019 2.767 1.109 1.00 0.00 C ATOM 292 C ALA A 17 -11.889 2.913 -0.141 1.00 0.00 C ATOM 293 O ALA A 17 -12.729 3.786 -0.226 1.00 0.00 O ATOM 294 CB ALA A 17 -9.697 3.513 0.929 1.00 0.00 C ATOM 0 H ALA A 17 -9.707 1.090 0.974 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.591 3.158 1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.895 4.575 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.079 3.377 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.173 3.120 0.058 1.00 0.00 H new ATOM 300 N LYS A 18 -11.695 2.062 -1.111 1.00 0.00 N ATOM 301 CA LYS A 18 -12.514 2.154 -2.352 1.00 0.00 C ATOM 302 C LYS A 18 -13.950 1.723 -2.066 1.00 0.00 C ATOM 303 O LYS A 18 -14.855 1.981 -2.833 1.00 0.00 O ATOM 304 CB LYS A 18 -11.852 1.198 -3.342 1.00 0.00 C ATOM 305 CG LYS A 18 -11.806 1.852 -4.723 1.00 0.00 C ATOM 306 CD LYS A 18 -10.379 2.317 -5.016 1.00 0.00 C ATOM 307 CE LYS A 18 -10.238 2.615 -6.509 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.024 3.861 -6.725 1.00 0.00 N ATOM 0 H LYS A 18 -11.007 1.309 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.558 3.171 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.843 0.953 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.408 0.262 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.133 1.144 -5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.491 2.699 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.148 3.208 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.666 1.548 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.193 2.753 -6.788 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.623 1.794 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.803 4.253 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.040 3.644 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.779 4.557 -5.992 1.00 0.00 H new ATOM 322 N LYS A 19 -14.163 1.071 -0.962 1.00 0.00 N ATOM 323 CA LYS A 19 -15.541 0.625 -0.615 1.00 0.00 C ATOM 324 C LYS A 19 -15.837 0.902 0.861 1.00 0.00 C ATOM 325 O LYS A 19 -16.878 0.543 1.373 1.00 0.00 O ATOM 326 CB LYS A 19 -15.556 -0.879 -0.892 1.00 0.00 C ATOM 327 CG LYS A 19 -16.899 -1.273 -1.511 1.00 0.00 C ATOM 328 CD LYS A 19 -17.162 -0.422 -2.756 1.00 0.00 C ATOM 329 CE LYS A 19 -18.176 -1.135 -3.653 1.00 0.00 C ATOM 330 NZ LYS A 19 -19.409 -1.240 -2.825 1.00 0.00 N ATOM 0 H LYS A 19 -13.443 0.826 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.299 1.153 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.742 -1.143 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.395 -1.431 0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.892 -2.330 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.700 -1.131 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.541 0.558 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.232 -0.256 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.360 -0.571 -4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.816 -2.119 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.235 -1.361 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.331 -2.059 -2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.524 -0.373 -2.262 1.00 0.00 H new ATOM 344 N PHE A 20 -14.929 1.541 1.549 1.00 0.00 N ATOM 345 CA PHE A 20 -15.162 1.843 2.990 1.00 0.00 C ATOM 346 C PHE A 20 -14.159 2.891 3.473 1.00 0.00 C ATOM 347 O PHE A 20 -13.778 2.907 4.626 1.00 0.00 O ATOM 348 CB PHE A 20 -14.940 0.516 3.717 1.00 0.00 C ATOM 349 CG PHE A 20 -16.089 0.257 4.662 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.095 0.841 5.935 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.148 -0.569 4.267 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.161 0.600 6.811 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.213 -0.810 5.143 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.219 -0.227 6.415 1.00 0.00 C ATOM 0 H PHE A 20 -14.037 1.866 1.176 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.159 2.244 3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.860 -0.297 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.001 0.545 4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.278 1.477 6.241 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.143 -1.021 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.167 1.052 7.792 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.030 -1.446 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.040 -0.415 7.091 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.703 3.772 2.626 1.00 0.00 N TER 367 NH2 A 21