USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 HIS : no HE2:sc= -8.45! C(o=-8.4!,f=-7.1!) USER MOD Single : A 1 LYS N :NH3+ -135:sc= 0.105 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.213) USER MOD Single : A 2 ASN : amide:sc= -0.505 K(o=-0.51,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.559 -1.126 -2.145 1.00 0.00 C ATOM 4 O LYS A 1 0.493 -1.686 -1.895 1.00 0.00 O ATOM 5 CB LYS A 1 3.576 -0.073 -0.968 1.00 0.00 C ATOM 6 CG LYS A 1 4.334 0.984 -1.773 1.00 0.00 C ATOM 7 CD LYS A 1 4.122 2.380 -1.182 1.00 0.00 C ATOM 8 CE LYS A 1 5.313 2.796 -0.317 1.00 0.00 C ATOM 9 NZ LYS A 1 5.174 2.252 1.053 1.00 0.00 N ATOM 0 H1 LYS A 1 1.055 0.975 0.243 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.469 -0.580 -0.110 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.915 -0.395 0.760 1.00 0.00 H new ATOM 0 HA LYS A 1 1.916 0.935 -1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.761 0.074 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.948 -1.065 -1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.398 0.746 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.996 0.969 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.983 3.102 -1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.212 2.391 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.239 2.436 -0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.379 3.883 -0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.872 2.703 1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.216 2.445 1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.336 1.225 1.037 1.00 0.00 H new ATOM 23 N ASN A 2 2.341 -1.424 -3.172 1.00 0.00 N ATOM 24 CA ASN A 2 1.977 -2.473 -4.109 1.00 0.00 C ATOM 25 C ASN A 2 1.902 -3.809 -3.368 1.00 0.00 C ATOM 26 O ASN A 2 1.697 -3.840 -2.156 1.00 0.00 O ATOM 27 CB ASN A 2 3.022 -2.606 -5.219 1.00 0.00 C ATOM 28 CG ASN A 2 2.354 -2.822 -6.578 1.00 0.00 C ATOM 29 OD1 ASN A 2 1.141 -2.836 -6.708 1.00 0.00 O ATOM 30 ND2 ASN A 2 3.211 -2.989 -7.582 1.00 0.00 N ATOM 0 H ASN A 2 3.225 -0.958 -3.376 1.00 0.00 H new ATOM 0 HA ASN A 2 1.014 -2.213 -4.549 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.639 -1.708 -5.252 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.687 -3.442 -5.000 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.864 -3.140 -8.529 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.215 -2.966 -7.405 1.00 0.00 H new ATOM 37 N LEU A 3 2.071 -4.881 -4.128 1.00 0.00 N ATOM 38 CA LEU A 3 2.024 -6.217 -3.559 1.00 0.00 C ATOM 39 C LEU A 3 0.790 -6.342 -2.664 1.00 0.00 C ATOM 40 O LEU A 3 0.732 -7.215 -1.799 1.00 0.00 O ATOM 41 CB LEU A 3 3.338 -6.541 -2.844 1.00 0.00 C ATOM 42 CG LEU A 3 4.529 -6.871 -3.746 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.304 -8.188 -4.492 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.828 -5.715 -4.703 1.00 0.00 C ATOM 0 H LEU A 3 2.241 -4.851 -5.133 1.00 0.00 H new ATOM 0 HA LEU A 3 1.924 -6.964 -4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.607 -5.691 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.167 -7.386 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 3 5.408 -7.004 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.165 -8.399 -5.126 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.176 -8.997 -3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.410 -8.108 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.679 -5.975 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.956 -5.527 -5.330 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.062 -4.819 -4.129 1.00 0.00 H new ATOM 56 N ARG A 4 -0.167 -5.458 -2.903 1.00 0.00 N ATOM 57 CA ARG A 4 -1.397 -5.458 -2.129 1.00 0.00 C ATOM 58 C ARG A 4 -1.968 -6.875 -2.041 1.00 0.00 C ATOM 59 O ARG A 4 -2.314 -7.343 -0.957 1.00 0.00 O ATOM 60 CB ARG A 4 -2.442 -4.533 -2.755 1.00 0.00 C ATOM 61 CG ARG A 4 -1.866 -3.135 -2.989 1.00 0.00 C ATOM 62 CD ARG A 4 -2.953 -2.166 -3.459 1.00 0.00 C ATOM 63 NE ARG A 4 -2.407 -1.253 -4.489 1.00 0.00 N ATOM 64 CZ ARG A 4 -2.173 -1.608 -5.759 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.437 -2.858 -6.165 1.00 0.00 N ATOM 66 NH2 ARG A 4 -1.676 -0.714 -6.625 1.00 0.00 N ATOM 0 H ARG A 4 -0.116 -4.736 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.160 -5.095 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.784 -4.952 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.312 -4.467 -2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.417 -2.764 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.072 -3.185 -3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.797 -2.723 -3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.329 -1.590 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.196 -0.294 -4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.816 -3.539 -5.507 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.259 -3.128 -7.132 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.476 0.238 -6.317 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.498 -0.985 -7.592 1.00 0.00 H new ATOM 80 N ARG A 5 -2.050 -7.519 -3.196 1.00 0.00 N ATOM 81 CA ARG A 5 -2.573 -8.873 -3.263 1.00 0.00 C ATOM 82 C ARG A 5 -1.662 -9.832 -2.495 1.00 0.00 C ATOM 83 O ARG A 5 -2.130 -10.820 -1.930 1.00 0.00 O ATOM 84 CB ARG A 5 -2.693 -9.345 -4.713 1.00 0.00 C ATOM 85 CG ARG A 5 -1.458 -8.946 -5.524 1.00 0.00 C ATOM 86 CD ARG A 5 -0.903 -10.142 -6.301 1.00 0.00 C ATOM 87 NE ARG A 5 -1.178 -9.979 -7.746 1.00 0.00 N ATOM 88 CZ ARG A 5 -0.442 -9.221 -8.570 1.00 0.00 C ATOM 89 NH1 ARG A 5 0.619 -8.553 -8.098 1.00 0.00 N ATOM 90 NH2 ARG A 5 -0.766 -9.133 -9.867 1.00 0.00 N ATOM 0 H ARG A 5 -1.763 -7.128 -4.093 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.565 -8.869 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.814 -10.428 -4.738 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.585 -8.914 -5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.717 -8.146 -6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.691 -8.554 -4.856 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.171 -10.228 -6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.357 -11.064 -5.938 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.978 -10.475 -8.139 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.867 -8.621 -7.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.179 -7.976 -8.726 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.573 -9.643 -10.227 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.206 -8.556 -10.495 1.00 0.00 H new ATOM 104 N ILE A 6 -0.377 -9.509 -2.499 1.00 0.00 N ATOM 105 CA ILE A 6 0.604 -10.330 -1.809 1.00 0.00 C ATOM 106 C ILE A 6 0.618 -9.961 -0.325 1.00 0.00 C ATOM 107 O ILE A 6 0.652 -10.839 0.536 1.00 0.00 O ATOM 108 CB ILE A 6 1.971 -10.212 -2.485 1.00 0.00 C ATOM 109 CG1 ILE A 6 1.872 -10.518 -3.981 1.00 0.00 C ATOM 110 CG2 ILE A 6 3.006 -11.097 -1.787 1.00 0.00 C ATOM 111 CD1 ILE A 6 2.549 -11.848 -4.316 1.00 0.00 C ATOM 0 H ILE A 6 0.008 -8.690 -2.969 1.00 0.00 H new ATOM 0 HA ILE A 6 0.332 -11.384 -1.873 1.00 0.00 H new ATOM 0 HB ILE A 6 2.311 -9.181 -2.389 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.824 -10.554 -4.280 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.339 -9.715 -4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.969 -10.995 -2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.104 -10.790 -0.746 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.684 -12.137 -1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.464 -12.040 -5.385 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.602 -11.800 -4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.064 -12.652 -3.763 1.00 0.00 H new ATOM 123 N ILE A 7 0.591 -8.661 -0.070 1.00 0.00 N ATOM 124 CA ILE A 7 0.600 -8.166 1.296 1.00 0.00 C ATOM 125 C ILE A 7 -0.611 -8.726 2.045 1.00 0.00 C ATOM 126 O ILE A 7 -0.463 -9.335 3.103 1.00 0.00 O ATOM 127 CB ILE A 7 0.679 -6.638 1.311 1.00 0.00 C ATOM 128 CG1 ILE A 7 1.903 -6.145 0.536 1.00 0.00 C ATOM 129 CG2 ILE A 7 0.654 -6.101 2.743 1.00 0.00 C ATOM 130 CD1 ILE A 7 2.389 -4.798 1.076 1.00 0.00 C ATOM 0 H ILE A 7 0.563 -7.935 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 7 1.489 -8.514 1.821 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.203 -6.246 0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.704 -6.880 0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.654 -6.049 -0.521 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.711 -5.013 2.725 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.272 -6.407 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.504 -6.500 3.296 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.260 -4.471 0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.594 -4.059 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.660 -4.904 2.126 1.00 0.00 H new ATOM 142 N ARG A 8 -1.781 -8.499 1.467 1.00 0.00 N ATOM 143 CA ARG A 8 -3.017 -8.973 2.067 1.00 0.00 C ATOM 144 C ARG A 8 -3.123 -10.493 1.932 1.00 0.00 C ATOM 145 O ARG A 8 -3.876 -11.134 2.663 1.00 0.00 O ATOM 146 CB ARG A 8 -4.235 -8.323 1.407 1.00 0.00 C ATOM 147 CG ARG A 8 -4.615 -9.054 0.118 1.00 0.00 C ATOM 148 CD ARG A 8 -6.110 -9.383 0.096 1.00 0.00 C ATOM 149 NE ARG A 8 -6.814 -8.472 -0.834 1.00 0.00 N ATOM 150 CZ ARG A 8 -7.271 -7.259 -0.495 1.00 0.00 C ATOM 151 NH1 ARG A 8 -7.100 -6.804 0.753 1.00 0.00 N ATOM 152 NH2 ARG A 8 -7.899 -6.502 -1.405 1.00 0.00 N ATOM 0 H ARG A 8 -1.900 -7.993 0.589 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.000 -8.698 3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.078 -8.335 2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.019 -7.278 1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.362 -8.436 -0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.035 -9.973 0.032 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.259 -10.418 -0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.527 -9.286 1.098 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.960 -8.787 -1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.622 -7.381 1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.448 -5.881 1.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.029 -6.849 -2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.247 -5.578 -1.147 1.00 0.00 H new ATOM 166 N LYS A 9 -2.357 -11.027 0.991 1.00 0.00 N ATOM 167 CA LYS A 9 -2.356 -12.460 0.751 1.00 0.00 C ATOM 168 C LYS A 9 -2.082 -13.193 2.066 1.00 0.00 C ATOM 169 O LYS A 9 -2.932 -13.935 2.555 1.00 0.00 O ATOM 170 CB LYS A 9 -1.374 -12.814 -0.367 1.00 0.00 C ATOM 171 CG LYS A 9 -2.116 -13.269 -1.626 1.00 0.00 C ATOM 172 CD LYS A 9 -2.307 -14.787 -1.632 1.00 0.00 C ATOM 173 CE LYS A 9 -3.782 -15.154 -1.462 1.00 0.00 C ATOM 174 NZ LYS A 9 -3.929 -16.295 -0.531 1.00 0.00 N ATOM 0 H LYS A 9 -1.733 -10.493 0.386 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.334 -12.789 0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.754 -11.948 -0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.704 -13.605 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.087 -12.777 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.557 -12.966 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.931 -15.201 -2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.722 -15.234 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.335 -14.295 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.213 -15.409 -2.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.937 -16.531 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.418 -17.119 -0.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.536 -16.039 0.397 1.00 0.00 H new ATOM 188 N GLY A 10 -0.893 -12.958 2.600 1.00 0.00 N ATOM 189 CA GLY A 10 -0.496 -13.587 3.849 1.00 0.00 C ATOM 190 C GLY A 10 -1.594 -13.447 4.906 1.00 0.00 C ATOM 191 O GLY A 10 -1.745 -14.311 5.767 1.00 0.00 O ATOM 0 H GLY A 10 -0.191 -12.341 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.284 -14.642 3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.425 -13.132 4.213 1.00 0.00 H new ATOM 195 N ILE A 11 -2.332 -12.351 4.805 1.00 0.00 N ATOM 196 CA ILE A 11 -3.410 -12.086 5.742 1.00 0.00 C ATOM 197 C ILE A 11 -4.660 -12.852 5.303 1.00 0.00 C ATOM 198 O ILE A 11 -5.127 -13.743 6.011 1.00 0.00 O ATOM 199 CB ILE A 11 -3.633 -10.580 5.891 1.00 0.00 C ATOM 200 CG1 ILE A 11 -2.308 -9.820 5.816 1.00 0.00 C ATOM 201 CG2 ILE A 11 -4.404 -10.264 7.174 1.00 0.00 C ATOM 202 CD1 ILE A 11 -2.490 -8.359 6.232 1.00 0.00 C ATOM 0 H ILE A 11 -2.204 -11.636 4.088 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.147 -12.446 6.737 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.246 -10.241 5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.573 -10.298 6.464 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.915 -9.866 4.800 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.549 -9.187 7.255 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.374 -10.760 7.147 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.839 -10.620 8.035 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.533 -7.841 6.170 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.207 -7.878 5.567 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.860 -8.316 7.256 1.00 0.00 H new ATOM 214 N HIS A 12 -5.166 -12.478 4.137 1.00 0.00 N ATOM 215 CA HIS A 12 -6.353 -13.119 3.596 1.00 0.00 C ATOM 216 C HIS A 12 -7.200 -13.679 4.740 1.00 0.00 C ATOM 217 O HIS A 12 -7.255 -14.892 4.940 1.00 0.00 O ATOM 218 CB HIS A 12 -5.973 -14.182 2.563 1.00 0.00 C ATOM 219 CG HIS A 12 -6.096 -13.718 1.131 1.00 0.00 C ATOM 220 ND1 HIS A 12 -6.677 -14.491 0.141 1.00 0.00 N ATOM 221 CD2 HIS A 12 -5.708 -12.555 0.534 1.00 0.00 C ATOM 222 CE1 HIS A 12 -6.635 -13.814 -0.997 1.00 0.00 C ATOM 223 NE2 HIS A 12 -6.034 -12.614 -0.751 1.00 0.00 N ATOM 0 H HIS A 12 -4.776 -11.739 3.552 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.960 -12.383 3.068 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.946 -14.500 2.744 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.607 -15.057 2.707 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.071 -15.424 0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.218 -11.726 1.024 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.010 -14.152 -1.951 1.00 0.00 H new ATOM 232 N ILE A 13 -7.840 -12.770 5.460 1.00 0.00 N ATOM 233 CA ILE A 13 -8.682 -13.158 6.579 1.00 0.00 C ATOM 234 C ILE A 13 -10.116 -12.692 6.318 1.00 0.00 C ATOM 235 O ILE A 13 -11.058 -13.473 6.439 1.00 0.00 O ATOM 236 CB ILE A 13 -8.097 -12.642 7.895 1.00 0.00 C ATOM 237 CG1 ILE A 13 -6.916 -11.704 7.639 1.00 0.00 C ATOM 238 CG2 ILE A 13 -7.718 -13.801 8.819 1.00 0.00 C ATOM 239 CD1 ILE A 13 -6.488 -10.997 8.927 1.00 0.00 C ATOM 0 H ILE A 13 -7.793 -11.765 5.290 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.712 -14.243 6.675 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.865 -12.061 8.406 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.077 -12.271 7.235 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.191 -10.964 6.888 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.305 -13.406 9.747 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.605 -14.395 9.040 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.974 -14.429 8.329 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.647 -10.336 8.717 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.322 -10.411 9.315 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.190 -11.739 9.668 1.00 0.00 H new ATOM 251 N ILE A 14 -10.235 -11.420 5.966 1.00 0.00 N ATOM 252 CA ILE A 14 -11.538 -10.840 5.688 1.00 0.00 C ATOM 253 C ILE A 14 -12.279 -11.721 4.679 1.00 0.00 C ATOM 254 O ILE A 14 -13.507 -11.703 4.619 1.00 0.00 O ATOM 255 CB ILE A 14 -11.392 -9.384 5.242 1.00 0.00 C ATOM 256 CG1 ILE A 14 -10.650 -8.559 6.295 1.00 0.00 C ATOM 257 CG2 ILE A 14 -12.753 -8.778 4.894 1.00 0.00 C ATOM 258 CD1 ILE A 14 -11.631 -7.796 7.186 1.00 0.00 C ATOM 0 H ILE A 14 -9.451 -10.775 5.867 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.144 -10.813 6.594 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.789 -9.364 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.032 -9.216 6.908 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.977 -7.856 5.804 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.621 -7.743 4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -13.208 -9.347 4.084 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -13.401 -8.812 5.770 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -11.077 -7.218 7.926 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -12.230 -7.122 6.574 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -12.286 -8.503 7.695 1.00 0.00 H new ATOM 270 N LYS A 15 -11.500 -12.470 3.912 1.00 0.00 N ATOM 271 CA LYS A 15 -12.067 -13.355 2.909 1.00 0.00 C ATOM 272 C LYS A 15 -12.593 -14.620 3.591 1.00 0.00 C ATOM 273 O LYS A 15 -13.506 -15.270 3.083 1.00 0.00 O ATOM 274 CB LYS A 15 -11.048 -13.632 1.802 1.00 0.00 C ATOM 275 CG LYS A 15 -10.903 -12.423 0.876 1.00 0.00 C ATOM 276 CD LYS A 15 -10.641 -12.864 -0.566 1.00 0.00 C ATOM 277 CE LYS A 15 -10.935 -11.729 -1.548 1.00 0.00 C ATOM 278 NZ LYS A 15 -12.149 -12.030 -2.340 1.00 0.00 N ATOM 0 H LYS A 15 -10.481 -12.482 3.965 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.916 -12.880 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.082 -13.874 2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.361 -14.502 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.809 -11.819 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.084 -11.792 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.603 -13.180 -0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.263 -13.727 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.072 -10.795 -1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.084 -11.588 -2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.334 -11.249 -3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.005 -12.910 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.962 -12.142 -1.701 1.00 0.00 H new ATOM 292 N LYS A 16 -11.995 -14.932 4.731 1.00 0.00 N ATOM 293 CA LYS A 16 -12.391 -16.107 5.487 1.00 0.00 C ATOM 294 C LYS A 16 -13.446 -15.710 6.522 1.00 0.00 C ATOM 295 O LYS A 16 -13.524 -16.308 7.595 1.00 0.00 O ATOM 296 CB LYS A 16 -11.165 -16.795 6.092 1.00 0.00 C ATOM 297 CG LYS A 16 -9.938 -16.612 5.197 1.00 0.00 C ATOM 298 CD LYS A 16 -8.648 -16.889 5.972 1.00 0.00 C ATOM 299 CE LYS A 16 -7.564 -17.451 5.050 1.00 0.00 C ATOM 300 NZ LYS A 16 -7.688 -18.922 4.940 1.00 0.00 N ATOM 0 H LYS A 16 -11.239 -14.391 5.150 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.850 -16.846 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.963 -16.383 7.081 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.368 -17.858 6.225 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.004 -17.284 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.919 -15.596 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.294 -15.969 6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.848 -17.596 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.648 -16.998 4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.579 -17.191 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.945 -19.287 4.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.585 -19.350 5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.621 -19.164 4.550 1.00 0.00 H new ATOM 314 N TYR A 17 -14.231 -14.705 6.164 1.00 0.00 N ATOM 315 CA TYR A 17 -15.278 -14.221 7.049 1.00 0.00 C ATOM 316 C TYR A 17 -16.628 -14.182 6.330 1.00 0.00 C ATOM 317 O TYR A 17 -16.685 -13.983 5.118 1.00 0.00 O ATOM 318 CB TYR A 17 -14.878 -12.795 7.435 1.00 0.00 C ATOM 319 CG TYR A 17 -14.163 -12.693 8.783 1.00 0.00 C ATOM 320 CD1 TYR A 17 -12.977 -13.368 8.989 1.00 0.00 C ATOM 321 CD2 TYR A 17 -14.704 -11.926 9.795 1.00 0.00 C ATOM 322 CE1 TYR A 17 -12.304 -13.272 10.258 1.00 0.00 C ATOM 323 CE2 TYR A 17 -14.031 -11.829 11.064 1.00 0.00 C ATOM 324 CZ TYR A 17 -12.864 -12.508 11.233 1.00 0.00 C ATOM 325 OH TYR A 17 -12.229 -12.417 12.432 1.00 0.00 O ATOM 0 H TYR A 17 -14.164 -14.212 5.273 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.382 -14.875 7.915 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -14.229 -12.388 6.659 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -15.772 -12.172 7.462 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.553 -13.969 8.198 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -15.633 -11.398 9.635 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.375 -13.795 10.431 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -14.443 -11.231 11.863 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.743 -11.837 13.031 1.00 0.00 H new ATOM 335 N GLY A 18 -17.682 -14.376 7.109 1.00 0.00 N ATOM 336 CA GLY A 18 -19.029 -14.366 6.562 1.00 0.00 C ATOM 337 C GLY A 18 -19.386 -12.985 6.011 1.00 0.00 C ATOM 338 O GLY A 18 -18.608 -12.041 6.139 1.00 0.00 O ATOM 0 H GLY A 18 -17.631 -14.541 8.114 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -19.109 -15.110 5.769 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -19.742 -14.648 7.337 1.00 0.00 H new TER 342 GLY A 18