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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -131:sc= -0.0424 (180deg=-0.402) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -95:sc= -0.0663 (180deg=-0.638) 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=-0.29) 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 19.349 1.263 -1.275 1.00 0.00 N ATOM 2 CA LYS A 1 17.945 1.003 -1.708 1.00 0.00 C ATOM 3 C LYS A 1 16.969 1.314 -0.568 1.00 0.00 C ATOM 4 O LYS A 1 17.203 0.971 0.574 1.00 0.00 O ATOM 5 CB LYS A 1 17.909 -0.485 -2.056 1.00 0.00 C ATOM 6 CG LYS A 1 16.935 -0.714 -3.213 1.00 0.00 C ATOM 7 CD LYS A 1 17.720 -0.891 -4.514 1.00 0.00 C ATOM 8 CE LYS A 1 16.808 -0.589 -5.706 1.00 0.00 C ATOM 9 NZ LYS A 1 16.732 0.897 -5.765 1.00 0.00 N ATOM 0 H1 LYS A 1 19.999 1.048 -2.058 1.00 0.00 H new ATOM 0 H2 LYS A 1 19.450 2.263 -1.006 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.578 0.660 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 1 17.651 1.627 -2.552 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.906 -0.829 -2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.601 -1.066 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.326 -1.597 -3.020 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.252 0.131 -3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.582 -0.224 -4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.103 -1.909 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.216 -1.000 -6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.821 -1.030 -5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.737 1.191 -5.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.146 1.300 -4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.260 1.239 -6.593 1.00 0.00 H new ATOM 25 N LEU A 2 15.875 1.959 -0.872 1.00 0.00 N ATOM 26 CA LEU A 2 14.881 2.291 0.191 1.00 0.00 C ATOM 27 C LEU A 2 13.985 1.082 0.468 1.00 0.00 C ATOM 28 O LEU A 2 14.060 0.075 -0.207 1.00 0.00 O ATOM 29 CB LEU A 2 14.055 3.443 -0.386 1.00 0.00 C ATOM 30 CG LEU A 2 14.452 4.754 0.293 1.00 0.00 C ATOM 31 CD1 LEU A 2 14.077 5.932 -0.610 1.00 0.00 C ATOM 32 CD2 LEU A 2 13.715 4.881 1.629 1.00 0.00 C ATOM 0 H LEU A 2 15.626 2.271 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 2 15.358 2.561 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.217 3.516 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 2 12.992 3.252 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 2 15.528 4.760 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.360 6.866 -0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.602 5.843 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.002 5.927 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.998 5.816 2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.639 4.875 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.982 4.043 2.273 1.00 0.00 H new ATOM 44 N LYS A 3 13.133 1.172 1.451 1.00 0.00 N ATOM 45 CA LYS A 3 12.233 0.024 1.757 1.00 0.00 C ATOM 46 C LYS A 3 10.774 0.482 1.746 1.00 0.00 C ATOM 47 O LYS A 3 10.071 0.380 2.732 1.00 0.00 O ATOM 48 CB LYS A 3 12.640 -0.451 3.153 1.00 0.00 C ATOM 49 CG LYS A 3 14.166 -0.528 3.248 1.00 0.00 C ATOM 50 CD LYS A 3 14.587 -1.963 3.577 1.00 0.00 C ATOM 51 CE LYS A 3 16.108 -2.090 3.461 1.00 0.00 C ATOM 52 NZ LYS A 3 16.383 -3.550 3.581 1.00 0.00 N ATOM 0 H LYS A 3 13.021 1.987 2.054 1.00 0.00 H new ATOM 0 HA LYS A 3 12.322 -0.775 1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.253 0.234 3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.204 -1.429 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 3 14.616 -0.213 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.528 0.154 4.018 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.266 -2.225 4.585 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.100 -2.661 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.465 -1.698 2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.612 -1.527 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.407 -3.717 3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.038 -3.894 4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.896 -4.059 2.816 1.00 0.00 H new ATOM 66 N LEU A 4 10.313 0.974 0.630 1.00 0.00 N ATOM 67 CA LEU A 4 8.896 1.428 0.540 1.00 0.00 C ATOM 68 C LEU A 4 8.204 0.732 -0.631 1.00 0.00 C ATOM 69 O LEU A 4 7.018 0.888 -0.847 1.00 0.00 O ATOM 70 CB LEU A 4 8.938 2.951 0.322 1.00 0.00 C ATOM 71 CG LEU A 4 10.182 3.359 -0.482 1.00 0.00 C ATOM 72 CD1 LEU A 4 10.017 2.947 -1.946 1.00 0.00 C ATOM 73 CD2 LEU A 4 10.350 4.877 -0.407 1.00 0.00 C ATOM 0 H LEU A 4 10.857 1.082 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 4 8.337 1.184 1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.039 3.271 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.941 3.460 1.286 1.00 0.00 H new ATOM 0 HG LEU A 4 11.058 2.862 -0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.903 3.240 -2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.889 1.866 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.141 3.441 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.231 5.174 -0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.468 5.362 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.471 5.179 0.633 1.00 0.00 H new ATOM 85 N PHE A 5 8.935 -0.046 -1.380 1.00 0.00 N ATOM 86 CA PHE A 5 8.320 -0.766 -2.530 1.00 0.00 C ATOM 87 C PHE A 5 7.169 -1.625 -2.028 1.00 0.00 C ATOM 88 O PHE A 5 6.271 -1.990 -2.760 1.00 0.00 O ATOM 89 CB PHE A 5 9.439 -1.654 -3.070 1.00 0.00 C ATOM 90 CG PHE A 5 9.584 -1.467 -4.563 1.00 0.00 C ATOM 91 CD1 PHE A 5 8.468 -1.593 -5.400 1.00 0.00 C ATOM 92 CD2 PHE A 5 10.840 -1.181 -5.112 1.00 0.00 C ATOM 93 CE1 PHE A 5 8.608 -1.431 -6.785 1.00 0.00 C ATOM 94 CE2 PHE A 5 10.981 -1.022 -6.496 1.00 0.00 C ATOM 95 CZ PHE A 5 9.865 -1.147 -7.332 1.00 0.00 C ATOM 0 H PHE A 5 9.932 -0.214 -1.245 1.00 0.00 H new ATOM 0 HA PHE A 5 7.925 -0.093 -3.290 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.378 -1.410 -2.573 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.223 -2.699 -2.847 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.499 -1.815 -4.978 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.701 -1.083 -4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.747 -1.525 -7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.950 -0.803 -6.918 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.974 -1.024 -8.399 1.00 0.00 H new ATOM 105 N LYS A 6 7.212 -1.957 -0.776 1.00 0.00 N ATOM 106 CA LYS A 6 6.145 -2.810 -0.181 1.00 0.00 C ATOM 107 C LYS A 6 4.960 -1.968 0.280 1.00 0.00 C ATOM 108 O LYS A 6 3.836 -2.428 0.321 1.00 0.00 O ATOM 109 CB LYS A 6 6.813 -3.494 1.010 1.00 0.00 C ATOM 110 CG LYS A 6 7.337 -4.865 0.580 1.00 0.00 C ATOM 111 CD LYS A 6 6.371 -5.950 1.056 1.00 0.00 C ATOM 112 CE LYS A 6 7.104 -6.911 1.996 1.00 0.00 C ATOM 113 NZ LYS A 6 6.444 -8.234 1.802 1.00 0.00 N ATOM 0 H LYS A 6 7.947 -1.673 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 6 5.748 -3.524 -0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.633 -2.880 1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.100 -3.605 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.439 -4.904 -0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.328 -5.036 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.524 -5.497 1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.970 -6.495 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.166 -6.963 1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.028 -6.582 3.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.896 -8.941 2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.436 -8.158 2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.539 -8.527 0.809 1.00 0.00 H new ATOM 127 N LYS A 7 5.201 -0.746 0.636 1.00 0.00 N ATOM 128 CA LYS A 7 4.084 0.122 1.106 1.00 0.00 C ATOM 129 C LYS A 7 3.193 0.522 -0.071 1.00 0.00 C ATOM 130 O LYS A 7 2.162 1.143 0.100 1.00 0.00 O ATOM 131 CB LYS A 7 4.760 1.348 1.722 1.00 0.00 C ATOM 132 CG LYS A 7 4.821 1.183 3.243 1.00 0.00 C ATOM 133 CD LYS A 7 6.131 0.495 3.631 1.00 0.00 C ATOM 134 CE LYS A 7 7.280 1.502 3.545 1.00 0.00 C ATOM 135 NZ LYS A 7 7.119 2.371 4.745 1.00 0.00 N ATOM 0 H LYS A 7 6.121 -0.305 0.624 1.00 0.00 H new ATOM 0 HA LYS A 7 3.442 -0.385 1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.765 1.465 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.206 2.251 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.752 2.157 3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.972 0.594 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.059 0.095 4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.322 -0.348 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.247 0.999 3.548 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.227 2.085 2.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.582 3.223 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.607 1.850 5.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.056 2.647 5.102 1.00 0.00 H new ATOM 149 N ILE A 8 3.583 0.170 -1.263 1.00 0.00 N ATOM 150 CA ILE A 8 2.761 0.528 -2.453 1.00 0.00 C ATOM 151 C ILE A 8 1.883 -0.653 -2.865 1.00 0.00 C ATOM 152 O ILE A 8 0.949 -0.513 -3.628 1.00 0.00 O ATOM 153 CB ILE A 8 3.768 0.856 -3.558 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.951 1.635 -2.974 1.00 0.00 C ATOM 155 CG2 ILE A 8 3.081 1.707 -4.628 1.00 0.00 C ATOM 156 CD1 ILE A 8 4.485 3.027 -2.548 1.00 0.00 C ATOM 0 H ILE A 8 4.436 -0.351 -1.466 1.00 0.00 H new ATOM 0 HA ILE A 8 2.094 1.366 -2.251 1.00 0.00 H new ATOM 0 HB ILE A 8 4.133 -0.072 -3.999 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.365 1.101 -2.119 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.747 1.717 -3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.794 1.944 -5.418 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.242 1.153 -5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.717 2.631 -4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.327 3.581 -2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.092 3.560 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.704 2.934 -1.793 1.00 0.00 H new ATOM 168 N GLY A 9 2.178 -1.814 -2.359 1.00 0.00 N ATOM 169 CA GLY A 9 1.364 -3.013 -2.709 1.00 0.00 C ATOM 170 C GLY A 9 0.176 -3.118 -1.752 1.00 0.00 C ATOM 171 O GLY A 9 -0.647 -4.007 -1.861 1.00 0.00 O ATOM 0 H GLY A 9 2.950 -1.988 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.011 -2.939 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.976 -3.913 -2.646 1.00 0.00 H new ATOM 175 N ILE A 10 0.077 -2.216 -0.813 1.00 0.00 N ATOM 176 CA ILE A 10 -1.058 -2.262 0.151 1.00 0.00 C ATOM 177 C ILE A 10 -1.862 -0.963 0.080 1.00 0.00 C ATOM 178 O ILE A 10 -2.836 -0.785 0.784 1.00 0.00 O ATOM 179 CB ILE A 10 -0.406 -2.405 1.525 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.212 -3.800 1.656 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.465 -2.214 2.611 1.00 0.00 C ATOM 182 CD1 ILE A 10 0.868 -3.938 3.032 1.00 0.00 C ATOM 0 H ILE A 10 0.734 -1.449 -0.672 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.747 -3.079 -0.063 1.00 0.00 H new ATOM 0 HB ILE A 10 0.373 -1.651 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.556 -4.563 1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.951 -3.957 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.002 -2.316 3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.906 -1.221 2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.243 -2.969 2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.309 -4.930 3.127 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.647 -3.183 3.141 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.116 -3.799 3.809 1.00 0.00 H new ATOM 194 N GLY A 11 -1.460 -0.053 -0.761 1.00 0.00 N ATOM 195 CA GLY A 11 -2.201 1.233 -0.870 1.00 0.00 C ATOM 196 C GLY A 11 -3.491 1.021 -1.654 1.00 0.00 C ATOM 197 O GLY A 11 -4.427 1.787 -1.549 1.00 0.00 O ATOM 0 H GLY A 11 -0.652 -0.144 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.428 1.618 0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.581 1.979 -1.367 1.00 0.00 H new ATOM 201 N LYS A 12 -3.548 -0.014 -2.437 1.00 0.00 N ATOM 202 CA LYS A 12 -4.782 -0.279 -3.231 1.00 0.00 C ATOM 203 C LYS A 12 -5.787 -1.075 -2.398 1.00 0.00 C ATOM 204 O LYS A 12 -6.968 -1.100 -2.683 1.00 0.00 O ATOM 205 CB LYS A 12 -4.316 -1.077 -4.454 1.00 0.00 C ATOM 206 CG LYS A 12 -4.170 -2.558 -4.093 1.00 0.00 C ATOM 207 CD LYS A 12 -5.383 -3.333 -4.614 1.00 0.00 C ATOM 208 CE LYS A 12 -5.241 -3.553 -6.121 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.521 -4.191 -6.537 1.00 0.00 N ATOM 0 H LYS A 12 -2.795 -0.691 -2.564 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.287 0.640 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.033 -0.962 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.363 -0.686 -4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.254 -2.960 -4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.088 -2.673 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.462 -4.292 -4.102 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.299 -2.781 -4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.081 -2.610 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.388 -4.193 -6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.501 -4.374 -7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.643 -5.089 -6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.314 -3.556 -6.314 1.00 0.00 H new ATOM 223 N PHE A 13 -5.325 -1.717 -1.368 1.00 0.00 N ATOM 224 CA PHE A 13 -6.252 -2.507 -0.507 1.00 0.00 C ATOM 225 C PHE A 13 -6.967 -1.575 0.460 1.00 0.00 C ATOM 226 O PHE A 13 -8.122 -1.758 0.787 1.00 0.00 O ATOM 227 CB PHE A 13 -5.366 -3.499 0.247 1.00 0.00 C ATOM 228 CG PHE A 13 -5.542 -4.881 -0.337 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.283 -5.103 -1.694 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.964 -5.939 0.478 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.444 -6.383 -2.238 1.00 0.00 C ATOM 232 CE2 PHE A 13 -6.125 -7.220 -0.066 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.865 -7.442 -1.424 1.00 0.00 C ATOM 0 H PHE A 13 -4.346 -1.732 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.018 -3.024 -1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.322 -3.194 0.178 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.628 -3.504 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.959 -4.287 -2.322 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.165 -5.767 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.244 -6.554 -3.285 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.450 -8.036 0.562 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.989 -8.429 -1.843 1.00 0.00 H new ATOM 243 N LEU A 14 -6.289 -0.564 0.897 1.00 0.00 N ATOM 244 CA LEU A 14 -6.920 0.411 1.826 1.00 0.00 C ATOM 245 C LEU A 14 -7.794 1.361 1.014 1.00 0.00 C ATOM 246 O LEU A 14 -8.706 1.984 1.521 1.00 0.00 O ATOM 247 CB LEU A 14 -5.749 1.154 2.482 1.00 0.00 C ATOM 248 CG LEU A 14 -6.258 2.136 3.548 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.682 3.447 2.882 1.00 0.00 C ATOM 250 CD2 LEU A 14 -7.450 1.530 4.296 1.00 0.00 C ATOM 0 H LEU A 14 -5.319 -0.365 0.653 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.555 -0.055 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.066 0.437 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.184 1.694 1.723 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.456 2.334 4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.042 4.141 3.641 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.828 3.886 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.478 3.250 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.803 2.234 5.049 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.254 1.320 3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.142 0.604 4.781 1.00 0.00 H new ATOM 262 N HIS A 15 -7.518 1.456 -0.253 1.00 0.00 N ATOM 263 CA HIS A 15 -8.312 2.337 -1.141 1.00 0.00 C ATOM 264 C HIS A 15 -9.536 1.584 -1.638 1.00 0.00 C ATOM 265 O HIS A 15 -10.603 2.140 -1.811 1.00 0.00 O ATOM 266 CB HIS A 15 -7.361 2.643 -2.287 1.00 0.00 C ATOM 267 CG HIS A 15 -7.560 4.055 -2.754 1.00 0.00 C ATOM 268 ND1 HIS A 15 -8.418 4.366 -3.791 1.00 0.00 N ATOM 269 CD2 HIS A 15 -7.015 5.246 -2.344 1.00 0.00 C ATOM 270 CE1 HIS A 15 -8.368 5.698 -3.974 1.00 0.00 C ATOM 271 NE2 HIS A 15 -7.527 6.284 -3.117 1.00 0.00 N ATOM 0 H HIS A 15 -6.763 0.951 -0.717 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.675 3.241 -0.651 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.330 2.500 -1.963 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.536 1.951 -3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.299 5.360 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.938 6.229 -4.722 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.308 7.278 -3.045 1.00 0.00 H new ATOM 279 N SER A 16 -9.382 0.316 -1.858 1.00 0.00 N ATOM 280 CA SER A 16 -10.532 -0.503 -2.335 1.00 0.00 C ATOM 281 C SER A 16 -11.526 -0.681 -1.195 1.00 0.00 C ATOM 282 O SER A 16 -12.709 -0.872 -1.401 1.00 0.00 O ATOM 283 CB SER A 16 -9.933 -1.845 -2.756 1.00 0.00 C ATOM 284 OG SER A 16 -10.981 -2.724 -3.147 1.00 0.00 O ATOM 0 H SER A 16 -8.509 -0.195 -1.729 1.00 0.00 H new ATOM 0 HA SER A 16 -11.066 -0.038 -3.164 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.235 -1.702 -3.581 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.367 -2.279 -1.931 1.00 0.00 H new ATOM 0 HG SER A 16 -10.601 -3.585 -3.419 1.00 0.00 H new ATOM 290 N ALA A 17 -11.051 -0.592 0.009 1.00 0.00 N ATOM 291 CA ALA A 17 -11.958 -0.727 1.180 1.00 0.00 C ATOM 292 C ALA A 17 -12.652 0.608 1.428 1.00 0.00 C ATOM 293 O ALA A 17 -13.653 0.689 2.110 1.00 0.00 O ATOM 294 CB ALA A 17 -11.055 -1.098 2.356 1.00 0.00 C ATOM 0 H ALA A 17 -10.070 -0.431 0.237 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.733 -1.479 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.659 -1.214 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.543 -2.035 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.319 -0.310 2.512 1.00 0.00 H new ATOM 300 N LYS A 18 -12.128 1.655 0.857 1.00 0.00 N ATOM 301 CA LYS A 18 -12.754 2.994 1.030 1.00 0.00 C ATOM 302 C LYS A 18 -13.889 3.158 0.020 1.00 0.00 C ATOM 303 O LYS A 18 -14.684 4.073 0.099 1.00 0.00 O ATOM 304 CB LYS A 18 -11.633 3.996 0.756 1.00 0.00 C ATOM 305 CG LYS A 18 -11.444 4.900 1.976 1.00 0.00 C ATOM 306 CD LYS A 18 -10.494 4.229 2.971 1.00 0.00 C ATOM 307 CE LYS A 18 -11.099 4.295 4.377 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.974 4.716 5.259 1.00 0.00 N ATOM 0 H LYS A 18 -11.290 1.641 0.276 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.181 3.136 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.705 3.468 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.875 4.597 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.041 5.865 1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.406 5.093 2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.324 3.191 2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.524 4.727 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.923 5.008 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.499 3.328 4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.310 4.784 6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.208 4.015 5.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.619 5.643 4.950 1.00 0.00 H new ATOM 322 N LYS A 19 -13.968 2.265 -0.928 1.00 0.00 N ATOM 323 CA LYS A 19 -15.050 2.344 -1.951 1.00 0.00 C ATOM 324 C LYS A 19 -16.133 1.309 -1.646 1.00 0.00 C ATOM 325 O LYS A 19 -17.179 1.287 -2.265 1.00 0.00 O ATOM 326 CB LYS A 19 -14.370 2.020 -3.284 1.00 0.00 C ATOM 327 CG LYS A 19 -13.099 2.858 -3.436 1.00 0.00 C ATOM 328 CD LYS A 19 -12.205 2.236 -4.511 1.00 0.00 C ATOM 329 CE LYS A 19 -11.668 3.337 -5.428 1.00 0.00 C ATOM 330 NZ LYS A 19 -12.308 3.082 -6.748 1.00 0.00 N ATOM 0 H LYS A 19 -13.326 1.480 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.530 3.323 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.124 0.959 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.052 2.224 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.356 3.882 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.566 2.905 -2.487 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.378 1.700 -4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.770 1.507 -5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.924 4.326 -5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.581 3.295 -5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.989 3.797 -7.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.041 2.136 -7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.342 3.135 -6.649 1.00 0.00 H new ATOM 344 N PHE A 20 -15.886 0.451 -0.698 1.00 0.00 N ATOM 345 CA PHE A 20 -16.895 -0.587 -0.347 1.00 0.00 C ATOM 346 C PHE A 20 -16.825 -0.894 1.149 1.00 0.00 C ATOM 347 O PHE A 20 -17.410 -1.849 1.620 1.00 0.00 O ATOM 348 CB PHE A 20 -16.501 -1.815 -1.169 1.00 0.00 C ATOM 349 CG PHE A 20 -17.671 -2.247 -2.020 1.00 0.00 C ATOM 350 CD1 PHE A 20 -18.090 -1.448 -3.091 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.340 -3.444 -1.736 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.177 -1.847 -3.879 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.426 -3.843 -2.525 1.00 0.00 C ATOM 354 CZ PHE A 20 -19.845 -3.044 -3.595 1.00 0.00 C ATOM 0 H PHE A 20 -15.027 0.423 -0.149 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.915 -0.268 -0.561 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.644 -1.583 -1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.199 -2.627 -0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.575 -0.524 -3.309 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.018 -4.059 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.500 -1.231 -4.706 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.940 -4.767 -2.308 1.00 0.00 H new ATOM 0 HZ PHE A 20 -20.684 -3.351 -4.202 1.00 0.00 H new HETATM 364 N NH2 A 21 -16.120 -0.116 1.924 1.00 0.00 N TER 367 NH2 A 21