USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 2 LYS NZ :NH3+ -141:sc= -0.17 (180deg=-1.28!) USER MOD Single : A 5 ASN : amide:sc= -3.55! K(o=-3.6!,f=-2) USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= -0.214 (180deg=-0.874) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.311) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -0.667 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.537 1.816 -1.904 1.00 0.00 N ATOM 2 CA PRO A 1 2.740 2.144 -2.705 1.00 0.00 C ATOM 3 C PRO A 1 3.968 1.534 -2.040 1.00 0.00 C ATOM 4 O PRO A 1 3.866 0.537 -1.323 1.00 0.00 O ATOM 5 CB PRO A 1 2.865 3.660 -2.765 1.00 0.00 C ATOM 6 CG PRO A 1 1.508 4.157 -2.402 1.00 0.00 C ATOM 7 CD PRO A 1 0.872 3.087 -1.502 1.00 0.00 C ATOM 0 H2 PRO A 1 1.798 1.277 -1.079 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.896 1.238 -2.448 1.00 0.00 H new ATOM 0 HA PRO A 1 2.658 1.741 -3.714 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.621 4.024 -2.070 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.158 3.996 -3.760 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.572 5.112 -1.881 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.904 4.321 -3.295 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.039 3.306 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.207 3.034 -1.650 1.00 0.00 H new ATOM 17 N LYS A 2 5.125 2.138 -2.275 1.00 0.00 N ATOM 18 CA LYS A 2 6.363 1.642 -1.683 1.00 0.00 C ATOM 19 C LYS A 2 6.268 1.712 -0.163 1.00 0.00 C ATOM 20 O LYS A 2 6.349 2.791 0.421 1.00 0.00 O ATOM 21 CB LYS A 2 7.583 2.452 -2.164 1.00 0.00 C ATOM 22 CG LYS A 2 7.149 3.655 -3.013 1.00 0.00 C ATOM 23 CD LYS A 2 6.545 4.735 -2.103 1.00 0.00 C ATOM 24 CE LYS A 2 7.185 6.091 -2.401 1.00 0.00 C ATOM 25 NZ LYS A 2 8.664 5.996 -2.260 1.00 0.00 N1+ ATOM 0 H LYS A 2 5.234 2.963 -2.865 1.00 0.00 H new ATOM 0 HA LYS A 2 6.498 0.608 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.156 2.798 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.242 1.810 -2.748 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.004 4.058 -3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.418 3.342 -3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.467 4.791 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.704 4.471 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.927 6.410 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.794 6.845 -1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.027 6.863 -1.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.904 5.176 -1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.096 5.882 -3.199 1.00 0.00 H new ATOM 39 N ILE A 3 6.081 0.560 0.471 1.00 0.00 N ATOM 40 CA ILE A 3 5.968 0.520 1.923 1.00 0.00 C ATOM 41 C ILE A 3 7.344 0.654 2.568 1.00 0.00 C ATOM 42 O ILE A 3 8.344 0.881 1.883 1.00 0.00 O ATOM 43 CB ILE A 3 5.274 -0.770 2.387 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.935 -2.001 1.747 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.793 -0.715 1.993 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.346 -2.264 0.358 1.00 0.00 C ATOM 0 H ILE A 3 6.005 -0.347 0.010 1.00 0.00 H new ATOM 0 HA ILE A 3 5.354 1.363 2.239 1.00 0.00 H new ATOM 0 HB ILE A 3 5.367 -0.853 3.470 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.011 -1.844 1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.786 -2.873 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.295 -1.628 2.320 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.322 0.145 2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.708 -0.623 0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.825 -3.139 -0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.274 -2.443 0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.519 -1.398 -0.280 1.00 0.00 H new ATOM 58 N LEU A 4 7.381 0.524 3.887 1.00 0.00 N ATOM 59 CA LEU A 4 8.624 0.658 4.641 1.00 0.00 C ATOM 60 C LEU A 4 9.728 -0.234 4.091 1.00 0.00 C ATOM 61 O LEU A 4 10.872 0.195 3.949 1.00 0.00 O ATOM 62 CB LEU A 4 8.357 0.257 6.087 1.00 0.00 C ATOM 63 CG LEU A 4 7.206 -0.759 6.126 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.490 -1.826 7.180 1.00 0.00 C ATOM 65 CD2 LEU A 4 5.896 -0.035 6.464 1.00 0.00 C ATOM 0 H LEU A 4 6.562 0.325 4.461 1.00 0.00 H new ATOM 0 HA LEU A 4 8.956 1.693 4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.255 -0.176 6.528 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.102 1.136 6.679 1.00 0.00 H new ATOM 0 HG LEU A 4 7.116 -1.237 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.669 -2.543 7.202 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.417 -2.343 6.934 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.586 -1.355 8.158 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.079 -0.756 6.492 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.988 0.448 7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.690 0.718 5.704 1.00 0.00 H new ATOM 77 N ASN A 5 9.387 -1.476 3.796 1.00 0.00 N ATOM 78 CA ASN A 5 10.380 -2.420 3.279 1.00 0.00 C ATOM 79 C ASN A 5 11.025 -1.867 2.021 1.00 0.00 C ATOM 80 O ASN A 5 12.239 -1.987 1.825 1.00 0.00 O ATOM 81 CB ASN A 5 9.742 -3.776 2.959 1.00 0.00 C ATOM 82 CG ASN A 5 8.519 -4.016 3.833 1.00 0.00 C ATOM 83 OD1 ASN A 5 8.640 -4.129 5.051 1.00 0.00 O ATOM 84 ND2 ASN A 5 7.343 -4.091 3.288 1.00 0.00 N ATOM 0 H ASN A 5 8.447 -1.857 3.901 1.00 0.00 H new ATOM 0 HA ASN A 5 11.136 -2.560 4.052 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.456 -3.810 1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.470 -4.572 3.117 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.520 -4.244 3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.242 -3.997 2.277 1.00 0.00 H new ATOM 91 N LYS A 6 10.215 -1.254 1.172 1.00 0.00 N ATOM 92 CA LYS A 6 10.725 -0.684 -0.063 1.00 0.00 C ATOM 93 C LYS A 6 11.658 0.472 0.253 1.00 0.00 C ATOM 94 O LYS A 6 12.780 0.533 -0.258 1.00 0.00 O ATOM 95 CB LYS A 6 9.566 -0.198 -0.933 1.00 0.00 C ATOM 96 CG LYS A 6 8.432 -1.238 -0.937 1.00 0.00 C ATOM 97 CD LYS A 6 8.997 -2.660 -1.102 1.00 0.00 C ATOM 98 CE LYS A 6 9.680 -2.810 -2.469 1.00 0.00 C ATOM 99 NZ LYS A 6 8.776 -2.315 -3.540 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.211 -1.139 1.314 1.00 0.00 H new ATOM 0 HA LYS A 6 11.277 -1.450 -0.608 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.194 0.755 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.914 -0.025 -1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.868 -1.171 -0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.736 -1.022 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.712 -2.868 -0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.194 -3.391 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.615 -2.250 -2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.932 -3.855 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.071 -2.713 -4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.800 -2.609 -3.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.824 -1.277 -3.582 1.00 0.00 H new ATOM 113 N ILE A 7 11.211 1.378 1.119 1.00 0.00 N ATOM 114 CA ILE A 7 12.054 2.501 1.499 1.00 0.00 C ATOM 115 C ILE A 7 13.324 1.949 2.105 1.00 0.00 C ATOM 116 O ILE A 7 14.429 2.387 1.791 1.00 0.00 O ATOM 117 CB ILE A 7 11.361 3.413 2.519 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.851 3.445 2.280 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.912 4.836 2.387 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.559 3.686 0.797 1.00 0.00 C ATOM 0 H ILE A 7 10.292 1.357 1.560 1.00 0.00 H new ATOM 0 HA ILE A 7 12.265 3.099 0.612 1.00 0.00 H new ATOM 0 HB ILE A 7 11.555 3.022 3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.404 2.503 2.598 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.396 4.233 2.881 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.420 5.485 3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.986 4.829 2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.723 5.207 1.380 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.481 3.707 0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.990 4.640 0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.998 2.883 0.205 1.00 0.00 H new ATOM 132 N LEU A 8 13.143 0.947 2.954 1.00 0.00 N ATOM 133 CA LEU A 8 14.275 0.293 3.591 1.00 0.00 C ATOM 134 C LEU A 8 15.180 -0.265 2.509 1.00 0.00 C ATOM 135 O LEU A 8 16.399 -0.084 2.539 1.00 0.00 O ATOM 136 CB LEU A 8 13.807 -0.845 4.508 1.00 0.00 C ATOM 137 CG LEU A 8 14.127 -0.509 5.967 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.611 -0.191 6.104 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.315 0.704 6.421 1.00 0.00 C ATOM 0 H LEU A 8 12.231 0.572 3.215 1.00 0.00 H new ATOM 0 HA LEU A 8 14.811 1.020 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.735 -1.001 4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.298 -1.776 4.225 1.00 0.00 H new ATOM 0 HG LEU A 8 13.871 -1.367 6.588 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.837 0.048 7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.198 -1.055 5.794 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.860 0.662 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.552 0.932 7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.562 1.562 5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.251 0.484 6.331 1.00 0.00 H new ATOM 151 N GLY A 9 14.562 -0.928 1.538 1.00 0.00 N ATOM 152 CA GLY A 9 15.304 -1.491 0.423 1.00 0.00 C ATOM 153 C GLY A 9 16.085 -0.396 -0.273 1.00 0.00 C ATOM 154 O GLY A 9 17.206 -0.615 -0.739 1.00 0.00 O ATOM 0 H GLY A 9 13.555 -1.087 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.983 -2.266 0.779 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.619 -1.966 -0.280 1.00 0.00 H new ATOM 158 N LYS A 10 15.503 0.797 -0.323 1.00 0.00 N ATOM 159 CA LYS A 10 16.183 1.914 -0.950 1.00 0.00 C ATOM 160 C LYS A 10 17.458 2.209 -0.184 1.00 0.00 C ATOM 161 O LYS A 10 18.517 2.392 -0.778 1.00 0.00 O ATOM 162 CB LYS A 10 15.282 3.157 -0.972 1.00 0.00 C ATOM 163 CG LYS A 10 15.015 3.582 -2.422 1.00 0.00 C ATOM 164 CD LYS A 10 14.136 2.533 -3.112 1.00 0.00 C ATOM 165 CE LYS A 10 13.463 3.144 -4.345 1.00 0.00 C ATOM 166 NZ LYS A 10 14.497 3.749 -5.232 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.580 1.009 0.056 1.00 0.00 H new ATOM 0 HA LYS A 10 16.423 1.653 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.340 2.943 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.758 3.972 -0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.522 4.554 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.957 3.692 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.741 1.675 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.379 2.167 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.909 2.377 -4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.742 3.903 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.106 3.870 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.780 4.675 -4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.327 3.124 -5.274 1.00 0.00 H new ATOM 180 N ILE A 11 17.357 2.229 1.136 1.00 0.00 N ATOM 181 CA ILE A 11 18.525 2.488 1.964 1.00 0.00 C ATOM 182 C ILE A 11 19.574 1.422 1.688 1.00 0.00 C ATOM 183 O ILE A 11 20.745 1.727 1.451 1.00 0.00 O ATOM 184 CB ILE A 11 18.146 2.468 3.449 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.749 3.072 3.649 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.163 3.286 4.253 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.645 4.408 2.905 1.00 0.00 C ATOM 0 H ILE A 11 16.491 2.071 1.652 1.00 0.00 H new ATOM 0 HA ILE A 11 18.923 3.474 1.723 1.00 0.00 H new ATOM 0 HB ILE A 11 18.145 1.434 3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.989 2.382 3.282 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.557 3.222 4.711 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.890 3.270 5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.157 2.855 4.128 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.166 4.316 3.895 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.651 4.830 3.052 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.393 5.099 3.292 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.817 4.246 1.841 1.00 0.00 H new ATOM 199 N LEU A 12 19.141 0.167 1.705 1.00 0.00 N ATOM 200 CA LEU A 12 20.045 -0.943 1.439 1.00 0.00 C ATOM 201 C LEU A 12 20.771 -0.710 0.125 1.00 0.00 C ATOM 202 O LEU A 12 21.985 -0.905 0.023 1.00 0.00 O ATOM 203 CB LEU A 12 19.263 -2.256 1.355 1.00 0.00 C ATOM 204 CG LEU A 12 19.193 -2.925 2.734 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.606 -3.112 3.282 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.396 -2.049 3.702 1.00 0.00 C ATOM 0 H LEU A 12 18.177 -0.105 1.899 1.00 0.00 H new ATOM 0 HA LEU A 12 20.767 -1.007 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.256 -2.064 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.742 -2.927 0.642 1.00 0.00 H new ATOM 0 HG LEU A 12 18.702 -3.893 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.556 -3.587 4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.180 -3.742 2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.092 -2.141 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.352 -2.532 4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.883 -1.079 3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.385 -1.911 3.319 1.00 0.00 H new ATOM 218 N ARG A 13 20.019 -0.292 -0.883 1.00 0.00 N ATOM 219 CA ARG A 13 20.601 -0.033 -2.191 1.00 0.00 C ATOM 220 C ARG A 13 21.741 0.976 -2.063 1.00 0.00 C ATOM 221 O ARG A 13 22.833 0.758 -2.591 1.00 0.00 O ATOM 222 CB ARG A 13 19.528 0.498 -3.153 1.00 0.00 C ATOM 223 CG ARG A 13 19.075 -0.618 -4.107 1.00 0.00 C ATOM 224 CD ARG A 13 18.715 -1.882 -3.314 1.00 0.00 C ATOM 225 NE ARG A 13 17.720 -2.670 -4.034 1.00 0.00 N ATOM 226 CZ ARG A 13 18.033 -3.343 -5.143 1.00 0.00 C ATOM 227 NH1 ARG A 13 17.128 -4.061 -5.743 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 19.251 -3.307 -5.619 1.00 0.00 N ATOM 0 H ARG A 13 19.014 -0.126 -0.822 1.00 0.00 H new ATOM 0 HA ARG A 13 20.998 -0.965 -2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.675 0.872 -2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.924 1.337 -3.725 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.213 -0.285 -4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.869 -0.841 -4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.610 -2.481 -3.147 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.328 -1.605 -2.333 1.00 0.00 H new ATOM 0 HE ARG A 13 16.764 -2.707 -3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.182 -4.108 -5.365 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.365 -4.576 -6.591 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.969 -2.762 -5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.483 -3.824 -6.467 1.00 0.00 H new ATOM 242 N LEU A 14 21.492 2.070 -1.350 1.00 0.00 N ATOM 243 CA LEU A 14 22.526 3.077 -1.160 1.00 0.00 C ATOM 244 C LEU A 14 23.575 2.549 -0.200 1.00 0.00 C ATOM 245 O LEU A 14 24.775 2.768 -0.373 1.00 0.00 O ATOM 246 CB LEU A 14 21.930 4.368 -0.588 1.00 0.00 C ATOM 247 CG LEU A 14 20.583 4.672 -1.250 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.067 6.027 -0.769 1.00 0.00 C ATOM 249 CD2 LEU A 14 20.745 4.707 -2.773 1.00 0.00 C ATOM 0 H LEU A 14 20.600 2.279 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 14 22.977 3.295 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.799 4.270 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.618 5.197 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 14 19.872 3.891 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.108 6.240 -1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.941 6.005 0.313 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.783 6.804 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.783 4.924 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.461 5.482 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.106 3.740 -3.123 1.00 0.00 H new ATOM 261 N ALA A 15 23.106 1.837 0.811 1.00 0.00 N ATOM 262 CA ALA A 15 23.995 1.269 1.805 1.00 0.00 C ATOM 263 C ALA A 15 25.059 0.443 1.110 1.00 0.00 C ATOM 264 O ALA A 15 26.204 0.390 1.549 1.00 0.00 O ATOM 265 CB ALA A 15 23.206 0.385 2.772 1.00 0.00 C ATOM 0 H ALA A 15 22.117 1.640 0.963 1.00 0.00 H new ATOM 0 HA ALA A 15 24.466 2.074 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.883 -0.037 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.445 0.983 3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.727 -0.422 2.218 1.00 0.00 H new ATOM 271 N ALA A 16 24.680 -0.169 0.000 1.00 0.00 N ATOM 272 CA ALA A 16 25.616 -0.967 -0.769 1.00 0.00 C ATOM 273 C ALA A 16 26.730 -0.063 -1.251 1.00 0.00 C ATOM 274 O ALA A 16 27.897 -0.456 -1.293 1.00 0.00 O ATOM 275 CB ALA A 16 24.917 -1.615 -1.973 1.00 0.00 C ATOM 0 H ALA A 16 23.737 -0.128 -0.386 1.00 0.00 H new ATOM 0 HA ALA A 16 26.016 -1.763 -0.141 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.637 -2.209 -2.536 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.111 -2.259 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.506 -0.837 -2.617 1.00 0.00 H new ATOM 281 N ALA A 17 26.354 1.162 -1.598 1.00 0.00 N ATOM 282 CA ALA A 17 27.316 2.138 -2.063 1.00 0.00 C ATOM 283 C ALA A 17 28.199 2.577 -0.907 1.00 0.00 C ATOM 284 O ALA A 17 29.406 2.766 -1.069 1.00 0.00 O ATOM 285 CB ALA A 17 26.596 3.356 -2.654 1.00 0.00 C ATOM 0 H ALA A 17 25.391 1.497 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 17 27.932 1.683 -2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.332 4.082 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.976 3.040 -3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.967 3.813 -1.890 1.00 0.00 H new ATOM 291 N PHE A 18 27.583 2.735 0.260 1.00 0.00 N ATOM 292 CA PHE A 18 28.313 3.150 1.452 1.00 0.00 C ATOM 293 C PHE A 18 29.173 2.007 1.964 1.00 0.00 C ATOM 294 O PHE A 18 30.353 2.186 2.267 1.00 0.00 O ATOM 295 CB PHE A 18 27.342 3.596 2.552 1.00 0.00 C ATOM 296 CG PHE A 18 26.281 4.512 1.972 1.00 0.00 C ATOM 297 CD1 PHE A 18 26.553 5.290 0.833 1.00 0.00 C ATOM 298 CD2 PHE A 18 25.024 4.589 2.581 1.00 0.00 C ATOM 299 CE1 PHE A 18 25.568 6.137 0.310 1.00 0.00 C ATOM 300 CE2 PHE A 18 24.040 5.434 2.057 1.00 0.00 C ATOM 301 CZ PHE A 18 24.313 6.208 0.923 1.00 0.00 C ATOM 0 H PHE A 18 26.585 2.583 0.405 1.00 0.00 H new ATOM 0 HA PHE A 18 28.953 3.991 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.871 2.725 3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 18 27.887 4.113 3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.523 5.234 0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 18 24.813 3.995 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.777 6.734 -0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 18 23.069 5.489 2.527 1.00 0.00 H new ATOM 0 HZ PHE A 18 23.553 6.861 0.521 1.00 0.00 H new ATOM 311 N LYS A 19 28.578 0.830 2.048 1.00 0.00 N ATOM 312 CA LYS A 19 29.299 -0.344 2.515 1.00 0.00 C ATOM 313 C LYS A 19 30.468 -0.632 1.580 1.00 0.00 C ATOM 314 O LYS A 19 31.610 -0.755 2.023 1.00 0.00 O ATOM 315 CB LYS A 19 28.365 -1.561 2.570 1.00 0.00 C ATOM 316 CG LYS A 19 27.272 -1.339 3.634 1.00 0.00 C ATOM 317 CD LYS A 19 27.874 -1.373 5.050 1.00 0.00 C ATOM 318 CE LYS A 19 28.713 -2.639 5.261 1.00 0.00 C ATOM 319 NZ LYS A 19 27.987 -3.820 4.727 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.603 0.661 1.801 1.00 0.00 H new ATOM 0 HA LYS A 19 29.676 -0.149 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.907 -1.722 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.937 -2.458 2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.783 -0.380 3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.506 -2.109 3.541 1.00 0.00 H new ATOM 0 HD2 LYS A 19 28.495 -0.491 5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.074 -1.335 5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.676 -2.536 4.760 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.919 -2.777 6.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.236 -4.662 5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.962 -3.655 4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.254 -3.971 3.733 1.00 0.00 H new HETATM 333 N NH2 A 20 30.251 -0.748 0.302 1.00 0.00 N TER 336 NH2 A 20