USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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+ -123:sc= -0.0224 (180deg=-0.374) 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+ -164:sc= 0 (180deg=-0.172) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc=-0.00923 (180deg=-0.276) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.224) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.688 -3.469 2.542 1.00 0.00 N ATOM 2 CA LYS A 1 16.385 -2.193 2.209 1.00 0.00 C ATOM 3 C LYS A 1 15.389 -1.178 1.643 1.00 0.00 C ATOM 4 O LYS A 1 15.578 -0.636 0.573 1.00 0.00 O ATOM 5 CB LYS A 1 17.425 -2.573 1.153 1.00 0.00 C ATOM 6 CG LYS A 1 18.600 -3.286 1.826 1.00 0.00 C ATOM 7 CD LYS A 1 19.713 -2.277 2.116 1.00 0.00 C ATOM 8 CE LYS A 1 19.134 -1.082 2.877 1.00 0.00 C ATOM 9 NZ LYS A 1 20.294 -0.178 3.111 1.00 0.00 N ATOM 0 H1 LYS A 1 15.840 -3.696 3.545 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.669 -3.365 2.361 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.068 -4.236 1.952 1.00 0.00 H new ATOM 0 HA LYS A 1 16.843 -1.732 3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.975 -3.221 0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.776 -1.680 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.271 -3.756 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.974 -4.081 1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 1 20.501 -2.748 2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 1 20.167 -1.942 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.356 -0.584 2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.681 -1.395 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.977 0.666 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 21.015 -0.677 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 20.701 0.109 2.198 1.00 0.00 H new ATOM 25 N LEU A 2 14.329 -0.916 2.357 1.00 0.00 N ATOM 26 CA LEU A 2 13.319 0.066 1.865 1.00 0.00 C ATOM 27 C LEU A 2 13.052 -0.148 0.372 1.00 0.00 C ATOM 28 O LEU A 2 13.694 0.441 -0.475 1.00 0.00 O ATOM 29 CB LEU A 2 13.953 1.436 2.105 1.00 0.00 C ATOM 30 CG LEU A 2 13.376 2.049 3.381 1.00 0.00 C ATOM 31 CD1 LEU A 2 14.343 1.814 4.542 1.00 0.00 C ATOM 32 CD2 LEU A 2 13.178 3.552 3.178 1.00 0.00 C ATOM 0 H LEU A 2 14.118 -1.339 3.261 1.00 0.00 H new ATOM 0 HA LEU A 2 12.361 -0.037 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.035 1.337 2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.761 2.091 1.255 1.00 0.00 H new ATOM 0 HG LEU A 2 12.417 1.583 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.932 2.251 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.485 0.743 4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 2 15.302 2.280 4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.767 3.991 4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.137 4.018 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.489 3.720 2.350 1.00 0.00 H new ATOM 44 N LYS A 3 12.105 -0.984 0.044 1.00 0.00 N ATOM 45 CA LYS A 3 11.795 -1.233 -1.393 1.00 0.00 C ATOM 46 C LYS A 3 10.282 -1.349 -1.593 1.00 0.00 C ATOM 47 O LYS A 3 9.760 -2.416 -1.847 1.00 0.00 O ATOM 48 CB LYS A 3 12.481 -2.558 -1.722 1.00 0.00 C ATOM 49 CG LYS A 3 13.993 -2.409 -1.544 1.00 0.00 C ATOM 50 CD LYS A 3 14.711 -2.997 -2.760 1.00 0.00 C ATOM 51 CE LYS A 3 15.004 -1.884 -3.769 1.00 0.00 C ATOM 52 NZ LYS A 3 16.422 -1.504 -3.520 1.00 0.00 N ATOM 0 H LYS A 3 11.533 -1.505 0.708 1.00 0.00 H new ATOM 0 HA LYS A 3 12.141 -0.424 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.104 -3.346 -1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.252 -2.854 -2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 3 14.254 -1.357 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.315 -2.920 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.640 -3.475 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.094 -3.768 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.862 -2.231 -4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.336 -1.035 -3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.698 -0.744 -4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.525 -1.171 -2.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.035 -2.331 -3.671 1.00 0.00 H new ATOM 66 N LEU A 4 9.572 -0.259 -1.477 1.00 0.00 N ATOM 67 CA LEU A 4 8.093 -0.311 -1.659 1.00 0.00 C ATOM 68 C LEU A 4 7.674 0.548 -2.853 1.00 0.00 C ATOM 69 O LEU A 4 6.510 0.633 -3.193 1.00 0.00 O ATOM 70 CB LEU A 4 7.515 0.252 -0.361 1.00 0.00 C ATOM 71 CG LEU A 4 7.913 -0.651 0.807 1.00 0.00 C ATOM 72 CD1 LEU A 4 7.281 -0.127 2.097 1.00 0.00 C ATOM 73 CD2 LEU A 4 7.420 -2.076 0.541 1.00 0.00 C ATOM 0 H LEU A 4 9.952 0.664 -1.264 1.00 0.00 H new ATOM 0 HA LEU A 4 7.737 -1.322 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.884 1.264 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.429 0.316 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 4 8.998 -0.654 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.565 -0.771 2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.631 0.888 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.196 -0.123 1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.703 -2.720 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.335 -2.072 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.870 -2.451 -0.378 1.00 0.00 H new ATOM 85 N PHE A 5 8.614 1.183 -3.494 1.00 0.00 N ATOM 86 CA PHE A 5 8.270 2.032 -4.669 1.00 0.00 C ATOM 87 C PHE A 5 7.601 1.184 -5.745 1.00 0.00 C ATOM 88 O PHE A 5 6.925 1.683 -6.622 1.00 0.00 O ATOM 89 CB PHE A 5 9.607 2.568 -5.172 1.00 0.00 C ATOM 90 CG PHE A 5 9.643 4.069 -5.014 1.00 0.00 C ATOM 91 CD1 PHE A 5 10.018 4.634 -3.790 1.00 0.00 C ATOM 92 CD2 PHE A 5 9.300 4.896 -6.091 1.00 0.00 C ATOM 93 CE1 PHE A 5 10.052 6.026 -3.642 1.00 0.00 C ATOM 94 CE2 PHE A 5 9.333 6.288 -5.943 1.00 0.00 C ATOM 95 CZ PHE A 5 9.709 6.853 -4.719 1.00 0.00 C ATOM 0 H PHE A 5 9.605 1.151 -3.256 1.00 0.00 H new ATOM 0 HA PHE A 5 7.578 2.834 -4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.426 2.114 -4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.747 2.299 -6.219 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.281 3.996 -2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.010 4.460 -7.036 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.343 6.462 -2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.068 6.926 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.735 7.927 -4.605 1.00 0.00 H new ATOM 105 N LYS A 6 7.794 -0.096 -5.679 1.00 0.00 N ATOM 106 CA LYS A 6 7.185 -1.001 -6.693 1.00 0.00 C ATOM 107 C LYS A 6 5.733 -1.311 -6.329 1.00 0.00 C ATOM 108 O LYS A 6 4.952 -1.741 -7.155 1.00 0.00 O ATOM 109 CB LYS A 6 8.036 -2.269 -6.650 1.00 0.00 C ATOM 110 CG LYS A 6 7.590 -3.218 -7.760 1.00 0.00 C ATOM 111 CD LYS A 6 7.862 -4.662 -7.338 1.00 0.00 C ATOM 112 CE LYS A 6 8.492 -5.424 -8.505 1.00 0.00 C ATOM 113 NZ LYS A 6 7.397 -5.570 -9.504 1.00 0.00 N ATOM 0 H LYS A 6 8.351 -0.562 -4.963 1.00 0.00 H new ATOM 0 HA LYS A 6 7.168 -0.555 -7.687 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.089 -2.017 -6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.936 -2.755 -5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.528 -3.082 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.124 -2.991 -8.683 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.528 -4.681 -6.475 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.933 -5.144 -7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.338 -4.878 -8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.867 -6.396 -8.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.656 -6.300 -10.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.520 -5.849 -9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.250 -4.664 -9.992 1.00 0.00 H new ATOM 127 N LYS A 7 5.368 -1.091 -5.103 1.00 0.00 N ATOM 128 CA LYS A 7 3.963 -1.364 -4.683 1.00 0.00 C ATOM 129 C LYS A 7 3.083 -0.147 -4.983 1.00 0.00 C ATOM 130 O LYS A 7 1.931 -0.088 -4.602 1.00 0.00 O ATOM 131 CB LYS A 7 4.039 -1.640 -3.177 1.00 0.00 C ATOM 132 CG LYS A 7 4.105 -0.321 -2.400 1.00 0.00 C ATOM 133 CD LYS A 7 2.785 -0.104 -1.657 1.00 0.00 C ATOM 134 CE LYS A 7 2.959 -0.481 -0.184 1.00 0.00 C ATOM 135 NZ LYS A 7 2.952 -1.970 -0.165 1.00 0.00 N ATOM 0 H LYS A 7 5.979 -0.733 -4.369 1.00 0.00 H new ATOM 0 HA LYS A 7 3.523 -2.206 -5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.168 -2.214 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.917 -2.246 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.934 -0.344 -1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.291 0.508 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.475 0.937 -1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.998 -0.709 -2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.892 -0.085 0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.152 -0.075 0.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.760 -2.304 0.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.213 -2.322 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.878 -2.326 -0.477 1.00 0.00 H new ATOM 149 N ILE A 8 3.624 0.827 -5.664 1.00 0.00 N ATOM 150 CA ILE A 8 2.830 2.045 -5.991 1.00 0.00 C ATOM 151 C ILE A 8 1.922 1.777 -7.192 1.00 0.00 C ATOM 152 O ILE A 8 1.112 2.600 -7.569 1.00 0.00 O ATOM 153 CB ILE A 8 3.875 3.108 -6.327 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.913 3.169 -5.204 1.00 0.00 C ATOM 155 CG2 ILE A 8 3.197 4.472 -6.469 1.00 0.00 C ATOM 156 CD1 ILE A 8 5.957 4.240 -5.525 1.00 0.00 C ATOM 0 H ILE A 8 4.584 0.831 -6.009 1.00 0.00 H new ATOM 0 HA ILE A 8 2.181 2.354 -5.172 1.00 0.00 H new ATOM 0 HB ILE A 8 4.365 2.851 -7.266 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.425 3.396 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.396 2.199 -5.089 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.946 5.227 -6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.457 4.429 -7.268 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.705 4.733 -5.532 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.695 4.281 -4.723 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.454 3.994 -6.463 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.467 5.209 -5.617 1.00 0.00 H new ATOM 168 N GLY A 9 2.050 0.627 -7.791 1.00 0.00 N ATOM 169 CA GLY A 9 1.194 0.297 -8.965 1.00 0.00 C ATOM 170 C GLY A 9 -0.077 -0.408 -8.489 1.00 0.00 C ATOM 171 O GLY A 9 -0.967 -0.697 -9.265 1.00 0.00 O ATOM 0 H GLY A 9 2.711 -0.100 -7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.936 1.207 -9.507 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.740 -0.343 -9.658 1.00 0.00 H new ATOM 175 N ILE A 10 -0.171 -0.686 -7.218 1.00 0.00 N ATOM 176 CA ILE A 10 -1.387 -1.370 -6.690 1.00 0.00 C ATOM 177 C ILE A 10 -1.950 -0.599 -5.494 1.00 0.00 C ATOM 178 O ILE A 10 -2.530 -1.171 -4.593 1.00 0.00 O ATOM 179 CB ILE A 10 -0.911 -2.756 -6.255 1.00 0.00 C ATOM 180 CG1 ILE A 10 -0.104 -3.398 -7.386 1.00 0.00 C ATOM 181 CG2 ILE A 10 -2.123 -3.632 -5.935 1.00 0.00 C ATOM 182 CD1 ILE A 10 0.494 -4.721 -6.900 1.00 0.00 C ATOM 0 H ILE A 10 0.542 -0.469 -6.521 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.181 -1.428 -7.435 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.283 -2.663 -5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.745 -3.572 -8.251 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.690 -2.724 -7.708 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.785 -4.621 -5.625 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.699 -3.176 -5.130 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.750 -3.724 -6.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.069 -5.178 -7.705 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.148 -4.534 -6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.309 -5.394 -6.599 1.00 0.00 H new ATOM 194 N GLY A 11 -1.786 0.695 -5.478 1.00 0.00 N ATOM 195 CA GLY A 11 -2.318 1.493 -4.340 1.00 0.00 C ATOM 196 C GLY A 11 -3.824 1.668 -4.506 1.00 0.00 C ATOM 197 O GLY A 11 -4.535 1.972 -3.568 1.00 0.00 O ATOM 0 H GLY A 11 -1.308 1.232 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.101 0.992 -3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.829 2.467 -4.304 1.00 0.00 H new ATOM 201 N LYS A 12 -4.314 1.474 -5.695 1.00 0.00 N ATOM 202 CA LYS A 12 -5.776 1.622 -5.936 1.00 0.00 C ATOM 203 C LYS A 12 -6.496 0.318 -5.612 1.00 0.00 C ATOM 204 O LYS A 12 -7.697 0.284 -5.431 1.00 0.00 O ATOM 205 CB LYS A 12 -5.905 1.958 -7.421 1.00 0.00 C ATOM 206 CG LYS A 12 -6.887 3.115 -7.600 1.00 0.00 C ATOM 207 CD LYS A 12 -6.197 4.261 -8.343 1.00 0.00 C ATOM 208 CE LYS A 12 -6.126 5.489 -7.433 1.00 0.00 C ATOM 209 NZ LYS A 12 -4.885 5.301 -6.630 1.00 0.00 N ATOM 0 H LYS A 12 -3.764 1.218 -6.515 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.222 2.394 -5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.931 2.228 -7.829 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.252 1.085 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.762 2.780 -8.158 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.241 3.459 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.194 3.961 -8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.746 4.501 -9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.084 6.410 -8.015 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.005 5.557 -6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.767 6.105 -5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.956 4.420 -6.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.064 5.247 -7.267 1.00 0.00 H new ATOM 223 N PHE A 13 -5.769 -0.754 -5.530 1.00 0.00 N ATOM 224 CA PHE A 13 -6.407 -2.060 -5.208 1.00 0.00 C ATOM 225 C PHE A 13 -6.662 -2.143 -3.711 1.00 0.00 C ATOM 226 O PHE A 13 -7.657 -2.676 -3.262 1.00 0.00 O ATOM 227 CB PHE A 13 -5.404 -3.124 -5.653 1.00 0.00 C ATOM 228 CG PHE A 13 -6.110 -4.165 -6.489 1.00 0.00 C ATOM 229 CD1 PHE A 13 -7.376 -4.628 -6.108 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.499 -4.668 -7.643 1.00 0.00 C ATOM 231 CE1 PHE A 13 -8.030 -5.595 -6.882 1.00 0.00 C ATOM 232 CE2 PHE A 13 -6.153 -5.635 -8.417 1.00 0.00 C ATOM 233 CZ PHE A 13 -7.418 -6.098 -8.037 1.00 0.00 C ATOM 0 H PHE A 13 -4.759 -0.786 -5.672 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.367 -2.192 -5.707 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.601 -2.664 -6.229 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.944 -3.592 -4.783 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.848 -4.239 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.523 -4.311 -7.937 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.006 -5.953 -6.588 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.681 -6.023 -9.307 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.922 -6.843 -8.634 1.00 0.00 H new ATOM 243 N LEU A 14 -5.779 -1.591 -2.940 1.00 0.00 N ATOM 244 CA LEU A 14 -5.972 -1.602 -1.466 1.00 0.00 C ATOM 245 C LEU A 14 -7.044 -0.579 -1.103 1.00 0.00 C ATOM 246 O LEU A 14 -7.581 -0.576 -0.013 1.00 0.00 O ATOM 247 CB LEU A 14 -4.619 -1.208 -0.873 1.00 0.00 C ATOM 248 CG LEU A 14 -4.142 -2.309 0.075 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.460 -3.415 -0.731 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.147 -1.722 1.080 1.00 0.00 C ATOM 0 H LEU A 14 -4.928 -1.131 -3.264 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.295 -2.571 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.890 -1.057 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.705 -0.263 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.997 -2.723 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.120 -4.200 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.168 -3.833 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.605 -3.001 -1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.807 -2.507 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.292 -1.307 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.633 -0.933 1.655 1.00 0.00 H new ATOM 262 N HIS A 15 -7.365 0.282 -2.026 1.00 0.00 N ATOM 263 CA HIS A 15 -8.406 1.308 -1.774 1.00 0.00 C ATOM 264 C HIS A 15 -9.783 0.698 -1.988 1.00 0.00 C ATOM 265 O HIS A 15 -10.733 0.996 -1.290 1.00 0.00 O ATOM 266 CB HIS A 15 -8.131 2.381 -2.822 1.00 0.00 C ATOM 267 CG HIS A 15 -8.431 3.739 -2.253 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.645 4.039 -1.657 1.00 0.00 N ATOM 269 CD2 HIS A 15 -7.683 4.888 -2.181 1.00 0.00 C ATOM 270 CE1 HIS A 15 -9.594 5.323 -1.257 1.00 0.00 C ATOM 271 NE2 HIS A 15 -8.419 5.887 -1.552 1.00 0.00 N ATOM 0 H HIS A 15 -6.944 0.317 -2.954 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.383 1.704 -0.759 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.090 2.332 -3.141 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.743 2.204 -3.706 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.676 4.999 -2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.404 5.835 -0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.125 6.844 -1.358 1.00 0.00 H new ATOM 279 N SER A 16 -9.886 -0.156 -2.956 1.00 0.00 N ATOM 280 CA SER A 16 -11.194 -0.809 -3.248 1.00 0.00 C ATOM 281 C SER A 16 -11.700 -1.557 -2.018 1.00 0.00 C ATOM 282 O SER A 16 -12.886 -1.647 -1.771 1.00 0.00 O ATOM 283 CB SER A 16 -10.906 -1.778 -4.393 1.00 0.00 C ATOM 284 OG SER A 16 -11.707 -2.942 -4.235 1.00 0.00 O ATOM 0 H SER A 16 -9.118 -0.436 -3.566 1.00 0.00 H new ATOM 0 HA SER A 16 -11.966 -0.087 -3.513 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.120 -1.302 -5.350 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.850 -2.047 -4.400 1.00 0.00 H new ATOM 0 HG SER A 16 -11.526 -3.566 -4.969 1.00 0.00 H new ATOM 290 N ALA A 17 -10.804 -2.087 -1.247 1.00 0.00 N ATOM 291 CA ALA A 17 -11.216 -2.831 -0.022 1.00 0.00 C ATOM 292 C ALA A 17 -11.247 -1.885 1.176 1.00 0.00 C ATOM 293 O ALA A 17 -11.793 -2.196 2.216 1.00 0.00 O ATOM 294 CB ALA A 17 -10.152 -3.909 0.171 1.00 0.00 C ATOM 0 H ALA A 17 -9.798 -2.040 -1.408 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.213 -3.262 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.388 -4.499 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.130 -4.559 -0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.177 -3.439 0.298 1.00 0.00 H new ATOM 300 N LYS A 18 -10.667 -0.732 1.031 1.00 0.00 N ATOM 301 CA LYS A 18 -10.658 0.249 2.152 1.00 0.00 C ATOM 302 C LYS A 18 -11.942 1.082 2.132 1.00 0.00 C ATOM 303 O LYS A 18 -12.165 1.919 2.984 1.00 0.00 O ATOM 304 CB LYS A 18 -9.435 1.128 1.899 1.00 0.00 C ATOM 305 CG LYS A 18 -8.193 0.443 2.472 1.00 0.00 C ATOM 306 CD LYS A 18 -8.094 0.738 3.970 1.00 0.00 C ATOM 307 CE LYS A 18 -6.870 0.029 4.552 1.00 0.00 C ATOM 308 NZ LYS A 18 -6.693 0.620 5.908 1.00 0.00 N ATOM 0 H LYS A 18 -10.195 -0.422 0.181 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.612 -0.234 3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.310 1.298 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.572 2.105 2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.248 -0.633 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.299 0.800 1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.017 1.813 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.998 0.401 4.478 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.027 -1.048 4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.988 0.191 3.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.871 0.184 6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.539 1.645 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.546 0.444 6.477 1.00 0.00 H new ATOM 322 N LYS A 19 -12.789 0.852 1.168 1.00 0.00 N ATOM 323 CA LYS A 19 -14.063 1.622 1.092 1.00 0.00 C ATOM 324 C LYS A 19 -15.246 0.663 0.933 1.00 0.00 C ATOM 325 O LYS A 19 -16.389 1.074 0.880 1.00 0.00 O ATOM 326 CB LYS A 19 -13.919 2.510 -0.145 1.00 0.00 C ATOM 327 CG LYS A 19 -14.115 3.974 0.252 1.00 0.00 C ATOM 328 CD LYS A 19 -14.223 4.837 -1.007 1.00 0.00 C ATOM 329 CE LYS A 19 -15.557 4.561 -1.704 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.560 5.357 -0.944 1.00 0.00 N ATOM 0 H LYS A 19 -12.654 0.163 0.428 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.247 2.209 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.935 2.372 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.654 2.225 -0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.016 4.080 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.279 4.310 0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.150 5.892 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.396 4.618 -1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.525 4.862 -2.751 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.800 3.499 -1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.367 4.750 -0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.123 5.728 -0.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.892 6.149 -1.531 1.00 0.00 H new ATOM 344 N PHE A 20 -14.981 -0.612 0.861 1.00 0.00 N ATOM 345 CA PHE A 20 -16.089 -1.598 0.711 1.00 0.00 C ATOM 346 C PHE A 20 -15.680 -2.939 1.324 1.00 0.00 C ATOM 347 O PHE A 20 -16.493 -3.637 1.899 1.00 0.00 O ATOM 348 CB PHE A 20 -16.298 -1.737 -0.797 1.00 0.00 C ATOM 349 CG PHE A 20 -16.850 -0.444 -1.350 1.00 0.00 C ATOM 350 CD1 PHE A 20 -18.113 0.008 -0.948 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.099 0.300 -2.268 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.623 1.206 -1.462 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.610 1.498 -2.781 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.872 1.951 -2.379 1.00 0.00 C ATOM 0 H PHE A 20 -14.045 -1.014 0.900 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.000 -1.279 1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.354 -1.980 -1.285 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.985 -2.557 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -18.693 -0.567 -0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.126 -0.050 -2.580 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.596 1.556 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.030 2.073 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.266 2.875 -2.776 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.438 -3.327 1.230 1.00 0.00 N TER 367 NH2 A 21