USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 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+ 163:sc= -0.0319 (180deg=-0.115) 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+ -145:sc= -0.0533 (180deg=-0.73) 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 15 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.041) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.823 5.325 -15.206 1.00 0.00 N ATOM 2 CA LYS A 1 8.872 4.597 -14.318 1.00 0.00 C ATOM 3 C LYS A 1 9.219 4.853 -12.850 1.00 0.00 C ATOM 4 O LYS A 1 10.060 4.189 -12.276 1.00 0.00 O ATOM 5 CB LYS A 1 9.061 3.120 -14.660 1.00 0.00 C ATOM 6 CG LYS A 1 7.714 2.507 -15.046 1.00 0.00 C ATOM 7 CD LYS A 1 7.666 2.298 -16.560 1.00 0.00 C ATOM 8 CE LYS A 1 7.381 3.632 -17.251 1.00 0.00 C ATOM 9 NZ LYS A 1 6.655 3.270 -18.501 1.00 0.00 N ATOM 0 H1 LYS A 1 9.772 4.931 -16.167 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.571 6.334 -15.231 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.791 5.219 -14.840 1.00 0.00 H new ATOM 0 HA LYS A 1 7.842 4.921 -14.464 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.769 3.014 -15.482 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.482 2.589 -13.806 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.574 1.556 -14.532 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.901 3.162 -14.732 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.613 1.890 -16.911 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.893 1.573 -16.813 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.778 4.283 -16.619 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.304 4.168 -17.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.424 4.134 -19.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.256 2.655 -19.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.777 2.767 -18.259 1.00 0.00 H new ATOM 25 N LEU A 2 8.577 5.807 -12.236 1.00 0.00 N ATOM 26 CA LEU A 2 8.873 6.096 -10.804 1.00 0.00 C ATOM 27 C LEU A 2 7.571 6.177 -10.003 1.00 0.00 C ATOM 28 O LEU A 2 7.303 7.150 -9.327 1.00 0.00 O ATOM 29 CB LEU A 2 9.593 7.444 -10.808 1.00 0.00 C ATOM 30 CG LEU A 2 11.034 7.247 -10.333 1.00 0.00 C ATOM 31 CD1 LEU A 2 11.957 7.105 -11.544 1.00 0.00 C ATOM 32 CD2 LEU A 2 11.468 8.455 -9.500 1.00 0.00 C ATOM 0 H LEU A 2 7.862 6.398 -12.661 1.00 0.00 H new ATOM 0 HA LEU A 2 9.480 5.318 -10.342 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.583 7.872 -11.810 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.076 8.148 -10.156 1.00 0.00 H new ATOM 0 HG LEU A 2 11.094 6.345 -9.723 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.983 6.965 -11.205 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.650 6.243 -12.137 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.897 8.006 -12.155 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.495 8.314 -9.162 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.407 9.357 -10.108 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.812 8.555 -8.635 1.00 0.00 H new ATOM 44 N LYS A 3 6.765 5.153 -10.069 1.00 0.00 N ATOM 45 CA LYS A 3 5.486 5.155 -9.308 1.00 0.00 C ATOM 46 C LYS A 3 5.632 4.275 -8.069 1.00 0.00 C ATOM 47 O LYS A 3 4.909 3.317 -7.879 1.00 0.00 O ATOM 48 CB LYS A 3 4.446 4.576 -10.266 1.00 0.00 C ATOM 49 CG LYS A 3 4.367 5.452 -11.517 1.00 0.00 C ATOM 50 CD LYS A 3 3.458 6.652 -11.242 1.00 0.00 C ATOM 51 CE LYS A 3 2.084 6.159 -10.785 1.00 0.00 C ATOM 52 NZ LYS A 3 1.108 7.015 -11.515 1.00 0.00 N ATOM 0 H LYS A 3 6.939 4.312 -10.620 1.00 0.00 H new ATOM 0 HA LYS A 3 5.201 6.150 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.715 3.556 -10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.472 4.529 -9.779 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.363 5.794 -11.798 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.980 4.873 -12.356 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.901 7.289 -10.476 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.357 7.259 -12.142 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.942 5.105 -11.025 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.967 6.259 -9.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.140 6.738 -11.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.263 8.012 -11.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.239 6.894 -12.540 1.00 0.00 H new ATOM 66 N LEU A 4 6.574 4.597 -7.230 1.00 0.00 N ATOM 67 CA LEU A 4 6.797 3.792 -5.998 1.00 0.00 C ATOM 68 C LEU A 4 5.787 4.182 -4.919 1.00 0.00 C ATOM 69 O LEU A 4 6.136 4.412 -3.778 1.00 0.00 O ATOM 70 CB LEU A 4 8.215 4.142 -5.556 1.00 0.00 C ATOM 71 CG LEU A 4 9.102 2.907 -5.681 1.00 0.00 C ATOM 72 CD1 LEU A 4 8.983 2.333 -7.095 1.00 0.00 C ATOM 73 CD2 LEU A 4 10.556 3.298 -5.407 1.00 0.00 C ATOM 0 H LEU A 4 7.205 5.390 -7.346 1.00 0.00 H new ATOM 0 HA LEU A 4 6.673 2.723 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.610 4.951 -6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.210 4.497 -4.526 1.00 0.00 H new ATOM 0 HG LEU A 4 8.785 2.155 -4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.617 1.451 -7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.947 2.057 -7.289 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.301 3.083 -7.820 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.192 2.418 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.873 4.049 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.639 3.706 -4.400 1.00 0.00 H new ATOM 85 N PHE A 5 4.539 4.256 -5.274 1.00 0.00 N ATOM 86 CA PHE A 5 3.497 4.627 -4.278 1.00 0.00 C ATOM 87 C PHE A 5 2.770 3.381 -3.790 1.00 0.00 C ATOM 88 O PHE A 5 2.833 3.016 -2.632 1.00 0.00 O ATOM 89 CB PHE A 5 2.540 5.548 -5.034 1.00 0.00 C ATOM 90 CG PHE A 5 2.346 6.822 -4.251 1.00 0.00 C ATOM 91 CD1 PHE A 5 3.456 7.586 -3.871 1.00 0.00 C ATOM 92 CD2 PHE A 5 1.056 7.239 -3.902 1.00 0.00 C ATOM 93 CE1 PHE A 5 3.276 8.768 -3.143 1.00 0.00 C ATOM 94 CE2 PHE A 5 0.876 8.421 -3.175 1.00 0.00 C ATOM 95 CZ PHE A 5 1.986 9.185 -2.794 1.00 0.00 C ATOM 0 H PHE A 5 4.192 4.075 -6.216 1.00 0.00 H new ATOM 0 HA PHE A 5 3.918 5.112 -3.398 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.940 5.773 -6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.582 5.051 -5.184 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.451 7.263 -4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.200 6.649 -4.194 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.132 9.358 -2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.119 8.744 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.847 10.096 -2.231 1.00 0.00 H new ATOM 105 N LYS A 6 2.083 2.730 -4.670 1.00 0.00 N ATOM 106 CA LYS A 6 1.338 1.497 -4.285 1.00 0.00 C ATOM 107 C LYS A 6 2.298 0.309 -4.184 1.00 0.00 C ATOM 108 O LYS A 6 1.956 -0.736 -3.666 1.00 0.00 O ATOM 109 CB LYS A 6 0.329 1.277 -5.411 1.00 0.00 C ATOM 110 CG LYS A 6 -1.091 1.322 -4.842 1.00 0.00 C ATOM 111 CD LYS A 6 -1.501 -0.077 -4.379 1.00 0.00 C ATOM 112 CE LYS A 6 -2.926 -0.374 -4.854 1.00 0.00 C ATOM 113 NZ LYS A 6 -3.785 0.609 -4.135 1.00 0.00 N ATOM 0 H LYS A 6 2.000 2.995 -5.651 1.00 0.00 H new ATOM 0 HA LYS A 6 0.851 1.594 -3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.450 2.044 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.509 0.315 -5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.137 2.021 -4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.786 1.684 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.811 -0.821 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.447 -0.142 -3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.014 -0.259 -5.934 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.215 -1.398 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.699 0.169 -3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.314 0.904 -3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.942 1.440 -4.740 1.00 0.00 H new ATOM 127 N LYS A 7 3.497 0.459 -4.678 1.00 0.00 N ATOM 128 CA LYS A 7 4.475 -0.664 -4.610 1.00 0.00 C ATOM 129 C LYS A 7 5.050 -0.781 -3.196 1.00 0.00 C ATOM 130 O LYS A 7 5.893 -1.612 -2.925 1.00 0.00 O ATOM 131 CB LYS A 7 5.572 -0.297 -5.609 1.00 0.00 C ATOM 132 CG LYS A 7 5.969 -1.540 -6.407 1.00 0.00 C ATOM 133 CD LYS A 7 7.094 -2.278 -5.678 1.00 0.00 C ATOM 134 CE LYS A 7 8.436 -1.916 -6.317 1.00 0.00 C ATOM 135 NZ LYS A 7 9.321 -1.563 -5.173 1.00 0.00 N ATOM 0 H LYS A 7 3.841 1.309 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 7 4.017 -1.625 -4.845 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.219 0.484 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.439 0.103 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.108 -2.197 -6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.296 -1.254 -7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.097 -2.008 -4.622 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.932 -3.355 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.841 -2.752 -6.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.332 -1.080 -7.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.262 -1.302 -5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.913 -0.760 -4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.407 -2.380 -4.535 1.00 0.00 H new ATOM 149 N ILE A 8 4.599 0.044 -2.291 1.00 0.00 N ATOM 150 CA ILE A 8 5.123 -0.029 -0.897 1.00 0.00 C ATOM 151 C ILE A 8 4.534 -1.246 -0.179 1.00 0.00 C ATOM 152 O ILE A 8 5.246 -2.045 0.396 1.00 0.00 O ATOM 153 CB ILE A 8 4.663 1.265 -0.228 1.00 0.00 C ATOM 154 CG1 ILE A 8 5.228 2.463 -0.994 1.00 0.00 C ATOM 155 CG2 ILE A 8 5.169 1.300 1.215 1.00 0.00 C ATOM 156 CD1 ILE A 8 4.902 3.751 -0.236 1.00 0.00 C ATOM 0 H ILE A 8 3.894 0.762 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 8 6.207 -0.135 -0.868 1.00 0.00 H new ATOM 0 HB ILE A 8 3.574 1.310 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.307 2.359 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.803 2.501 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.841 2.223 1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.769 0.446 1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.258 1.256 1.220 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.304 4.605 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.821 3.855 -0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.349 3.711 0.758 1.00 0.00 H new ATOM 168 N GLY A 9 3.236 -1.396 -0.211 1.00 0.00 N ATOM 169 CA GLY A 9 2.605 -2.564 0.468 1.00 0.00 C ATOM 170 C GLY A 9 1.393 -2.100 1.277 1.00 0.00 C ATOM 171 O GLY A 9 1.239 -2.442 2.433 1.00 0.00 O ATOM 0 H GLY A 9 2.587 -0.761 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.299 -3.304 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.328 -3.049 1.124 1.00 0.00 H new ATOM 175 N ILE A 10 0.528 -1.325 0.681 1.00 0.00 N ATOM 176 CA ILE A 10 -0.674 -0.844 1.420 1.00 0.00 C ATOM 177 C ILE A 10 -1.931 -1.051 0.569 1.00 0.00 C ATOM 178 O ILE A 10 -2.976 -0.492 0.839 1.00 0.00 O ATOM 179 CB ILE A 10 -0.426 0.646 1.655 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.985 0.850 2.212 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.450 1.181 2.659 1.00 0.00 C ATOM 182 CD1 ILE A 10 1.372 2.326 2.095 1.00 0.00 C ATOM 0 H ILE A 10 0.602 -1.004 -0.285 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.828 -1.383 2.355 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.525 1.182 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.025 0.534 3.254 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.696 0.232 1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.274 2.243 2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.456 1.038 2.264 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.351 0.643 3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.377 2.471 2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.348 2.626 1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.667 2.933 2.662 1.00 0.00 H new ATOM 194 N GLY A 11 -1.836 -1.847 -0.459 1.00 0.00 N ATOM 195 CA GLY A 11 -3.022 -2.088 -1.330 1.00 0.00 C ATOM 196 C GLY A 11 -4.255 -2.352 -0.464 1.00 0.00 C ATOM 197 O GLY A 11 -5.262 -1.683 -0.583 1.00 0.00 O ATOM 0 H GLY A 11 -0.988 -2.342 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.195 -1.224 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.837 -2.940 -1.985 1.00 0.00 H new ATOM 201 N LYS A 12 -4.190 -3.327 0.401 1.00 0.00 N ATOM 202 CA LYS A 12 -5.367 -3.636 1.265 1.00 0.00 C ATOM 203 C LYS A 12 -5.936 -2.353 1.877 1.00 0.00 C ATOM 204 O LYS A 12 -7.125 -2.109 1.831 1.00 0.00 O ATOM 205 CB LYS A 12 -4.835 -4.561 2.357 1.00 0.00 C ATOM 206 CG LYS A 12 -5.861 -5.664 2.630 1.00 0.00 C ATOM 207 CD LYS A 12 -5.693 -6.181 4.059 1.00 0.00 C ATOM 208 CE LYS A 12 -6.942 -5.837 4.874 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.678 -4.481 5.429 1.00 0.00 N ATOM 0 H LYS A 12 -3.375 -3.923 0.547 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.175 -4.100 0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.886 -4.999 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.642 -3.994 3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.871 -5.278 2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.730 -6.480 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.536 -7.260 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.811 -5.734 4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.835 -5.841 4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.107 -6.564 5.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.491 -4.176 6.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.826 -4.510 6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.532 -3.809 4.649 1.00 0.00 H new ATOM 223 N PHE A 13 -5.100 -1.528 2.448 1.00 0.00 N ATOM 224 CA PHE A 13 -5.609 -0.265 3.056 1.00 0.00 C ATOM 225 C PHE A 13 -6.246 0.605 1.975 1.00 0.00 C ATOM 226 O PHE A 13 -7.312 1.160 2.154 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.426 3.641 1.00 0.00 C ATOM 228 CG PHE A 13 -4.750 1.089 4.945 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.969 1.770 5.059 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.882 1.022 6.041 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.319 2.383 6.267 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.232 1.636 7.250 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.450 2.317 7.362 1.00 0.00 C ATOM 0 H PHE A 13 -4.093 -1.672 2.520 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.367 -0.447 3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.581 -0.301 3.804 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.994 1.167 2.939 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.639 1.822 4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.942 0.497 5.954 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.259 2.907 6.354 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.562 1.584 8.096 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.719 2.792 8.294 1.00 0.00 H new ATOM 243 N LEU A 14 -5.599 0.722 0.850 1.00 0.00 N ATOM 244 CA LEU A 14 -6.160 1.550 -0.254 1.00 0.00 C ATOM 245 C LEU A 14 -7.419 0.882 -0.814 1.00 0.00 C ATOM 246 O LEU A 14 -8.326 1.538 -1.286 1.00 0.00 O ATOM 247 CB LEU A 14 -5.057 1.592 -1.313 1.00 0.00 C ATOM 248 CG LEU A 14 -4.308 2.924 -1.228 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.241 4.066 -1.633 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.823 3.147 0.205 1.00 0.00 C ATOM 0 H LEU A 14 -4.703 0.279 0.646 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.445 2.549 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.364 0.764 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.489 1.470 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.452 2.900 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.705 5.013 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.585 3.910 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.099 4.090 -0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.290 4.096 0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.679 3.169 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.154 2.336 0.493 1.00 0.00 H new ATOM 262 N HIS A 15 -7.479 -0.421 -0.759 1.00 0.00 N ATOM 263 CA HIS A 15 -8.671 -1.139 -1.279 1.00 0.00 C ATOM 264 C HIS A 15 -9.854 -0.948 -0.338 1.00 0.00 C ATOM 265 O HIS A 15 -10.928 -0.537 -0.734 1.00 0.00 O ATOM 266 CB HIS A 15 -8.242 -2.604 -1.311 1.00 0.00 C ATOM 267 CG HIS A 15 -9.016 -3.337 -2.365 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.464 -4.631 -2.177 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.423 -2.977 -3.624 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.112 -5.004 -3.295 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.117 -4.032 -4.212 1.00 0.00 N ATOM 0 H HIS A 15 -6.748 -1.019 -0.374 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.988 -0.777 -2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.174 -2.675 -1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.411 -3.063 -0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.234 -2.021 -4.089 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.572 -5.971 -3.435 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.538 -4.057 -5.141 1.00 0.00 H new ATOM 279 N SER A 16 -9.654 -1.247 0.904 1.00 0.00 N ATOM 280 CA SER A 16 -10.751 -1.097 1.903 1.00 0.00 C ATOM 281 C SER A 16 -11.354 0.303 1.826 1.00 0.00 C ATOM 282 O SER A 16 -12.535 0.499 2.035 1.00 0.00 O ATOM 283 CB SER A 16 -10.086 -1.322 3.259 1.00 0.00 C ATOM 284 OG SER A 16 -10.878 -0.723 4.276 1.00 0.00 O ATOM 0 H SER A 16 -8.772 -1.593 1.281 1.00 0.00 H new ATOM 0 HA SER A 16 -11.566 -1.800 1.727 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.975 -2.389 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.084 -0.892 3.262 1.00 0.00 H new ATOM 0 HG SER A 16 -10.454 -0.867 5.148 1.00 0.00 H new ATOM 290 N ALA A 17 -10.549 1.271 1.524 1.00 0.00 N ATOM 291 CA ALA A 17 -11.060 2.670 1.428 1.00 0.00 C ATOM 292 C ALA A 17 -11.878 2.845 0.146 1.00 0.00 C ATOM 293 O ALA A 17 -12.851 3.574 0.114 1.00 0.00 O ATOM 294 CB ALA A 17 -9.810 3.548 1.391 1.00 0.00 C ATOM 0 H ALA A 17 -9.552 1.161 1.337 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.714 2.929 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.103 4.595 1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.230 3.394 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.204 3.282 0.525 1.00 0.00 H new ATOM 300 N LYS A 18 -11.492 2.185 -0.911 1.00 0.00 N ATOM 301 CA LYS A 18 -12.248 2.317 -2.191 1.00 0.00 C ATOM 302 C LYS A 18 -13.565 1.543 -2.110 1.00 0.00 C ATOM 303 O LYS A 18 -14.405 1.632 -2.983 1.00 0.00 O ATOM 304 CB LYS A 18 -11.331 1.717 -3.255 1.00 0.00 C ATOM 305 CG LYS A 18 -11.579 2.414 -4.594 1.00 0.00 C ATOM 306 CD LYS A 18 -11.017 1.556 -5.727 1.00 0.00 C ATOM 307 CE LYS A 18 -10.494 2.462 -6.843 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.127 1.944 -8.087 1.00 0.00 N ATOM 0 H LYS A 18 -10.687 1.560 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.506 3.352 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.288 1.834 -2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.517 0.647 -3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.647 2.574 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.106 3.396 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.214 0.922 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.791 0.894 -6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.765 3.503 -6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.407 2.422 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.816 2.515 -8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.846 0.953 -8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.162 2.001 -8.000 1.00 0.00 H new ATOM 322 N LYS A 19 -13.752 0.792 -1.064 1.00 0.00 N ATOM 323 CA LYS A 19 -15.018 0.016 -0.916 1.00 0.00 C ATOM 324 C LYS A 19 -15.705 0.380 0.403 1.00 0.00 C ATOM 325 O LYS A 19 -16.899 0.210 0.561 1.00 0.00 O ATOM 326 CB LYS A 19 -14.589 -1.451 -0.912 1.00 0.00 C ATOM 327 CG LYS A 19 -15.760 -2.325 -0.458 1.00 0.00 C ATOM 328 CD LYS A 19 -16.990 -2.024 -1.317 1.00 0.00 C ATOM 329 CE LYS A 19 -16.755 -2.535 -2.740 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.026 -3.214 -3.120 1.00 0.00 N ATOM 0 H LYS A 19 -13.083 0.680 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.729 0.227 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.265 -1.749 -1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.738 -1.590 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.494 -3.379 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.982 -2.135 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.872 -2.501 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.183 -0.951 -1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.526 -1.715 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.912 -3.225 -2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.943 -3.592 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.214 -3.994 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.809 -2.531 -3.082 1.00 0.00 H new ATOM 344 N PHE A 20 -14.962 0.884 1.350 1.00 0.00 N ATOM 345 CA PHE A 20 -15.570 1.265 2.656 1.00 0.00 C ATOM 346 C PHE A 20 -14.969 2.584 3.146 1.00 0.00 C ATOM 347 O PHE A 20 -15.311 3.072 4.204 1.00 0.00 O ATOM 348 CB PHE A 20 -15.210 0.126 3.610 1.00 0.00 C ATOM 349 CG PHE A 20 -16.373 -0.149 4.534 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.533 0.605 5.703 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.291 -1.159 4.223 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.610 0.348 6.560 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.369 -1.414 5.079 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.527 -0.661 6.249 1.00 0.00 C ATOM 0 H PHE A 20 -13.958 1.049 1.275 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.648 1.409 2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.963 -0.772 3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.326 0.390 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.826 1.385 5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.168 -1.742 3.322 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.733 0.929 7.462 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.079 -2.191 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.357 -0.859 6.911 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.071 3.186 2.412 1.00 0.00 N TER 367 NH2 A 21