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+ 151:sc=-0.00932 (180deg=-0.695) USER MOD Single : A 5 ASN :FLIP amide:sc= -2.76! C(o=-4.5!,f=-2.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.119 (180deg=-1.7!) USER MOD Single : A 19 LYS NZ :NH3+ -142:sc= -0.456 (180deg=-1.67!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.789 3.798 -1.307 1.00 0.00 N ATOM 2 CA PRO A 1 1.953 2.715 -2.306 1.00 0.00 C ATOM 3 C PRO A 1 3.044 1.745 -1.838 1.00 0.00 C ATOM 4 O PRO A 1 2.741 0.727 -1.212 1.00 0.00 O ATOM 5 CB PRO A 1 2.314 3.365 -3.641 1.00 0.00 C ATOM 6 CG PRO A 1 1.836 4.775 -3.504 1.00 0.00 C ATOM 7 CD PRO A 1 1.887 5.116 -2.003 1.00 0.00 C ATOM 0 H2 PRO A 1 2.507 3.725 -0.586 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.887 3.712 -0.839 1.00 0.00 H new ATOM 0 HA PRO A 1 1.034 2.141 -2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.387 3.325 -3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.827 2.859 -4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 1 2.467 5.455 -4.077 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.822 4.879 -3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.813 5.631 -1.746 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.066 5.775 -1.719 1.00 0.00 H new ATOM 17 N LYS A 2 4.306 2.066 -2.123 1.00 0.00 N ATOM 18 CA LYS A 2 5.416 1.214 -1.702 1.00 0.00 C ATOM 19 C LYS A 2 5.676 1.447 -0.222 1.00 0.00 C ATOM 20 O LYS A 2 5.920 2.580 0.195 1.00 0.00 O ATOM 21 CB LYS A 2 6.671 1.544 -2.520 1.00 0.00 C ATOM 22 CG LYS A 2 6.542 0.947 -3.928 1.00 0.00 C ATOM 23 CD LYS A 2 5.438 1.685 -4.697 1.00 0.00 C ATOM 24 CE LYS A 2 5.781 1.757 -6.187 1.00 0.00 C ATOM 25 NZ LYS A 2 6.278 0.432 -6.646 1.00 0.00 N1+ ATOM 0 H LYS A 2 4.583 2.901 -2.639 1.00 0.00 H new ATOM 0 HA LYS A 2 5.163 0.167 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.802 2.624 -2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.556 1.144 -2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.490 1.033 -4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.308 -0.116 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.486 1.172 -4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.318 2.691 -4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.900 2.045 -6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.538 2.521 -6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.052 0.306 -7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.308 0.383 -6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.821 -0.321 -6.092 1.00 0.00 H new ATOM 39 N ILE A 3 5.575 0.389 0.571 1.00 0.00 N ATOM 40 CA ILE A 3 5.747 0.515 2.011 1.00 0.00 C ATOM 41 C ILE A 3 7.210 0.627 2.429 1.00 0.00 C ATOM 42 O ILE A 3 8.110 0.757 1.599 1.00 0.00 O ATOM 43 CB ILE A 3 5.084 -0.665 2.710 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.732 -1.970 2.231 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.592 -0.664 2.378 1.00 0.00 C ATOM 46 CD1 ILE A 3 4.664 -3.040 1.976 1.00 0.00 C ATOM 0 H ILE A 3 5.377 -0.557 0.245 1.00 0.00 H new ATOM 0 HA ILE A 3 5.268 1.446 2.314 1.00 0.00 H new ATOM 0 HB ILE A 3 5.213 -0.582 3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.297 -1.788 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.441 -2.326 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.108 -1.505 2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.143 0.267 2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.459 -0.753 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.143 -3.959 1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.117 -3.235 2.898 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.972 -2.688 1.211 1.00 0.00 H new ATOM 58 N LEU A 4 7.412 0.598 3.742 1.00 0.00 N ATOM 59 CA LEU A 4 8.733 0.738 4.355 1.00 0.00 C ATOM 60 C LEU A 4 9.757 -0.237 3.805 1.00 0.00 C ATOM 61 O LEU A 4 10.890 0.146 3.528 1.00 0.00 O ATOM 62 CB LEU A 4 8.605 0.483 5.853 1.00 0.00 C ATOM 63 CG LEU A 4 7.417 -0.458 6.114 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.707 -1.321 7.334 1.00 0.00 C ATOM 65 CD2 LEU A 4 6.148 0.362 6.366 1.00 0.00 C ATOM 0 H LEU A 4 6.659 0.476 4.419 1.00 0.00 H new ATOM 0 HA LEU A 4 9.080 1.747 4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.524 0.041 6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.459 1.425 6.382 1.00 0.00 H new ATOM 0 HG LEU A 4 7.270 -1.094 5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.864 -1.987 7.517 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.605 -1.913 7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.860 -0.682 8.204 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.311 -0.311 6.550 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.296 1.003 7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.933 0.978 5.493 1.00 0.00 H new ATOM 77 N ASN A 5 9.372 -1.492 3.657 1.00 0.00 N ATOM 78 CA ASN A 5 10.318 -2.484 3.157 1.00 0.00 C ATOM 79 C ASN A 5 10.873 -2.020 1.826 1.00 0.00 C ATOM 80 O ASN A 5 12.062 -2.178 1.542 1.00 0.00 O ATOM 81 CB ASN A 5 9.655 -3.853 2.978 1.00 0.00 C ATOM 82 CG ASN A 5 8.534 -4.046 3.989 1.00 0.00 C ATOM 83 OD1 ASN A 5 7.299 -4.068 3.582 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 8.791 -4.182 5.183 1.00 0.00 N flip ATOM 0 H ASN A 5 8.439 -1.846 3.868 1.00 0.00 H new ATOM 0 HA ASN A 5 11.119 -2.587 3.889 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.258 -3.940 1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.399 -4.641 3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.760 -4.165 5.501 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.035 -4.312 5.856 1.00 0.00 H new ATOM 91 N LYS A 6 10.009 -1.433 1.015 1.00 0.00 N ATOM 92 CA LYS A 6 10.421 -0.938 -0.282 1.00 0.00 C ATOM 93 C LYS A 6 11.385 0.225 -0.117 1.00 0.00 C ATOM 94 O LYS A 6 12.454 0.251 -0.733 1.00 0.00 O ATOM 95 CB LYS A 6 9.197 -0.492 -1.070 1.00 0.00 C ATOM 96 CG LYS A 6 8.076 -1.546 -0.952 1.00 0.00 C ATOM 97 CD LYS A 6 8.650 -2.974 -1.019 1.00 0.00 C ATOM 98 CE LYS A 6 9.410 -3.189 -2.335 1.00 0.00 C ATOM 99 NZ LYS A 6 10.243 -4.420 -2.233 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.023 -1.289 1.233 1.00 0.00 H new ATOM 0 HA LYS A 6 10.927 -1.737 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.844 0.469 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.462 -0.348 -2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.541 -1.409 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.352 -1.403 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.318 -3.143 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.842 -3.701 -0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.707 -3.281 -3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.042 -2.326 -2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.758 -4.566 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.923 -4.315 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.630 -5.240 -2.049 1.00 0.00 H new ATOM 113 N ILE A 7 11.019 1.179 0.727 1.00 0.00 N ATOM 114 CA ILE A 7 11.900 2.319 0.957 1.00 0.00 C ATOM 115 C ILE A 7 13.190 1.834 1.600 1.00 0.00 C ATOM 116 O ILE A 7 14.281 2.273 1.244 1.00 0.00 O ATOM 117 CB ILE A 7 11.249 3.362 1.874 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.723 3.304 1.780 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.706 4.765 1.467 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.280 3.432 0.321 1.00 0.00 C ATOM 0 H ILE A 7 10.144 1.191 1.251 1.00 0.00 H new ATOM 0 HA ILE A 7 12.101 2.788 -0.006 1.00 0.00 H new ATOM 0 HB ILE A 7 11.553 3.142 2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.361 2.364 2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.284 4.106 2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.241 5.503 2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.790 4.834 1.555 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.412 4.958 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.192 3.389 0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.627 4.383 -0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.705 2.614 -0.261 1.00 0.00 H new ATOM 132 N LEU A 8 13.044 0.914 2.542 1.00 0.00 N ATOM 133 CA LEU A 8 14.199 0.353 3.240 1.00 0.00 C ATOM 134 C LEU A 8 15.186 -0.209 2.236 1.00 0.00 C ATOM 135 O LEU A 8 16.396 0.001 2.345 1.00 0.00 O ATOM 136 CB LEU A 8 13.755 -0.757 4.197 1.00 0.00 C ATOM 137 CG LEU A 8 13.894 -0.289 5.649 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.354 0.053 5.946 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.036 0.957 5.868 1.00 0.00 C ATOM 0 H LEU A 8 12.144 0.540 2.842 1.00 0.00 H new ATOM 0 HA LEU A 8 14.677 1.146 3.814 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.720 -1.031 3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.359 -1.650 4.035 1.00 0.00 H new ATOM 0 HG LEU A 8 13.564 -1.088 6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.447 0.385 6.980 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.973 -0.831 5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.684 0.849 5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.135 1.290 6.901 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.368 1.750 5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.992 0.721 5.661 1.00 0.00 H new ATOM 151 N GLY A 9 14.658 -0.914 1.252 1.00 0.00 N ATOM 152 CA GLY A 9 15.496 -1.501 0.221 1.00 0.00 C ATOM 153 C GLY A 9 16.356 -0.429 -0.435 1.00 0.00 C ATOM 154 O GLY A 9 17.490 -0.694 -0.840 1.00 0.00 O ATOM 0 H GLY A 9 13.660 -1.094 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.132 -2.272 0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.873 -1.987 -0.530 1.00 0.00 H new ATOM 158 N LYS A 10 15.826 0.788 -0.513 1.00 0.00 N ATOM 159 CA LYS A 10 16.578 1.884 -1.103 1.00 0.00 C ATOM 160 C LYS A 10 17.755 2.223 -0.206 1.00 0.00 C ATOM 161 O LYS A 10 18.859 2.475 -0.680 1.00 0.00 O ATOM 162 CB LYS A 10 15.692 3.122 -1.274 1.00 0.00 C ATOM 163 CG LYS A 10 14.339 2.726 -1.878 1.00 0.00 C ATOM 164 CD LYS A 10 14.522 2.292 -3.338 1.00 0.00 C ATOM 165 CE LYS A 10 13.578 1.125 -3.650 1.00 0.00 C ATOM 166 NZ LYS A 10 13.831 0.016 -2.689 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.894 1.035 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 10 16.934 1.575 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.540 3.605 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.188 3.847 -1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.898 1.913 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.647 3.567 -1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.315 3.129 -4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.556 1.993 -3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.541 1.453 -3.580 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.735 0.779 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.403 -0.860 -3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.856 -0.120 -2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.411 0.252 -1.768 1.00 0.00 H new ATOM 180 N ILE A 11 17.505 2.212 1.094 1.00 0.00 N ATOM 181 CA ILE A 11 18.550 2.512 2.064 1.00 0.00 C ATOM 182 C ILE A 11 19.682 1.503 1.918 1.00 0.00 C ATOM 183 O ILE A 11 20.853 1.875 1.817 1.00 0.00 O ATOM 184 CB ILE A 11 17.981 2.456 3.487 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.573 3.048 3.517 1.00 0.00 C ATOM 186 CG2 ILE A 11 18.867 3.260 4.440 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.570 4.433 2.857 1.00 0.00 C ATOM 0 H ILE A 11 16.594 2.000 1.501 1.00 0.00 H new ATOM 0 HA ILE A 11 18.933 3.516 1.879 1.00 0.00 H new ATOM 0 HB ILE A 11 17.950 1.413 3.800 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.881 2.387 2.996 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.225 3.126 4.547 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.454 3.213 5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.874 2.842 4.441 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.906 4.299 4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.562 4.846 2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.248 5.095 3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.898 4.343 1.821 1.00 0.00 H new ATOM 199 N LEU A 12 19.319 0.222 1.887 1.00 0.00 N ATOM 200 CA LEU A 12 20.311 -0.835 1.727 1.00 0.00 C ATOM 201 C LEU A 12 21.171 -0.537 0.510 1.00 0.00 C ATOM 202 O LEU A 12 22.393 -0.664 0.550 1.00 0.00 O ATOM 203 CB LEU A 12 19.620 -2.190 1.538 1.00 0.00 C ATOM 204 CG LEU A 12 19.447 -2.885 2.892 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.819 -3.153 3.525 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.631 -1.978 3.819 1.00 0.00 C ATOM 0 H LEU A 12 18.356 -0.105 1.970 1.00 0.00 H new ATOM 0 HA LEU A 12 20.932 -0.875 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.648 -2.049 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.210 -2.818 0.871 1.00 0.00 H new ATOM 0 HG LEU A 12 18.930 -3.834 2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.685 -3.647 4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.405 -3.794 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.343 -2.208 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.503 -2.466 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.155 -1.032 3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.653 -1.790 3.376 1.00 0.00 H new ATOM 218 N ARG A 13 20.516 -0.135 -0.570 1.00 0.00 N ATOM 219 CA ARG A 13 21.225 0.189 -1.800 1.00 0.00 C ATOM 220 C ARG A 13 22.306 1.221 -1.512 1.00 0.00 C ATOM 221 O ARG A 13 23.427 1.116 -2.014 1.00 0.00 O ATOM 222 CB ARG A 13 20.250 0.730 -2.853 1.00 0.00 C ATOM 223 CG ARG A 13 20.107 -0.284 -3.992 1.00 0.00 C ATOM 224 CD ARG A 13 21.206 -0.046 -5.036 1.00 0.00 C ATOM 225 NE ARG A 13 20.607 0.387 -6.295 1.00 0.00 N ATOM 226 CZ ARG A 13 21.339 0.919 -7.273 1.00 0.00 C ATOM 227 NH1 ARG A 13 20.765 1.301 -8.382 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 22.628 1.062 -7.116 1.00 0.00 N ATOM 0 H ARG A 13 19.503 -0.026 -0.620 1.00 0.00 H new ATOM 0 HA ARG A 13 21.688 -0.718 -2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.278 0.921 -2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.612 1.681 -3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.178 -1.299 -3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.125 -0.189 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.905 0.710 -4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.778 -0.961 -5.191 1.00 0.00 H new ATOM 0 HE ARG A 13 19.602 0.279 -6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.758 1.192 -8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.324 1.708 -9.132 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.072 0.767 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.191 1.469 -7.863 1.00 0.00 H new ATOM 242 N LEU A 14 21.971 2.205 -0.682 1.00 0.00 N ATOM 243 CA LEU A 14 22.936 3.232 -0.320 1.00 0.00 C ATOM 244 C LEU A 14 24.011 2.606 0.538 1.00 0.00 C ATOM 245 O LEU A 14 25.207 2.814 0.324 1.00 0.00 O ATOM 246 CB LEU A 14 22.261 4.363 0.455 1.00 0.00 C ATOM 247 CG LEU A 14 20.957 4.773 -0.237 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.495 6.123 0.306 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.177 4.888 -1.748 1.00 0.00 C ATOM 0 H LEU A 14 21.051 2.311 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 14 23.369 3.650 -1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.054 4.041 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.932 5.220 0.520 1.00 0.00 H new ATOM 0 HG LEU A 14 20.199 4.015 -0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.567 6.415 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.327 6.045 1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.261 6.874 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.244 5.180 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.940 5.640 -1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.504 3.926 -2.142 1.00 0.00 H new ATOM 261 N ALA A 15 23.559 1.816 1.497 1.00 0.00 N ATOM 262 CA ALA A 15 24.459 1.118 2.394 1.00 0.00 C ATOM 263 C ALA A 15 25.443 0.305 1.575 1.00 0.00 C ATOM 264 O ALA A 15 26.628 0.217 1.898 1.00 0.00 O ATOM 265 CB ALA A 15 23.659 0.192 3.311 1.00 0.00 C ATOM 0 H ALA A 15 22.569 1.643 1.673 1.00 0.00 H new ATOM 0 HA ALA A 15 25.000 1.840 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.339 -0.331 3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.952 0.781 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.115 -0.535 2.709 1.00 0.00 H new ATOM 271 N ALA A 16 24.936 -0.268 0.495 1.00 0.00 N ATOM 272 CA ALA A 16 25.760 -1.059 -0.400 1.00 0.00 C ATOM 273 C ALA A 16 26.664 -0.128 -1.186 1.00 0.00 C ATOM 274 O ALA A 16 27.853 -0.397 -1.374 1.00 0.00 O ATOM 275 CB ALA A 16 24.893 -1.866 -1.368 1.00 0.00 C ATOM 0 H ALA A 16 23.957 -0.199 0.218 1.00 0.00 H new ATOM 0 HA ALA A 16 26.355 -1.756 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.533 -2.451 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.245 -2.537 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.282 -1.186 -1.962 1.00 0.00 H new ATOM 281 N ALA A 17 26.086 0.978 -1.638 1.00 0.00 N ATOM 282 CA ALA A 17 26.839 1.961 -2.393 1.00 0.00 C ATOM 283 C ALA A 17 27.998 2.473 -1.554 1.00 0.00 C ATOM 284 O ALA A 17 29.135 2.556 -2.025 1.00 0.00 O ATOM 285 CB ALA A 17 25.936 3.134 -2.784 1.00 0.00 C ATOM 0 H ALA A 17 25.104 1.212 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 17 27.223 1.490 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.513 3.865 -3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.111 2.770 -3.397 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.539 3.604 -1.884 1.00 0.00 H new ATOM 291 N PHE A 18 27.696 2.814 -0.304 1.00 0.00 N ATOM 292 CA PHE A 18 28.712 3.323 0.612 1.00 0.00 C ATOM 293 C PHE A 18 29.731 2.239 0.932 1.00 0.00 C ATOM 294 O PHE A 18 30.821 2.531 1.427 1.00 0.00 O ATOM 295 CB PHE A 18 28.067 3.825 1.913 1.00 0.00 C ATOM 296 CG PHE A 18 26.929 4.779 1.600 1.00 0.00 C ATOM 297 CD1 PHE A 18 25.853 4.891 2.491 1.00 0.00 C ATOM 298 CD2 PHE A 18 26.938 5.542 0.420 1.00 0.00 C ATOM 299 CE1 PHE A 18 24.793 5.766 2.204 1.00 0.00 C ATOM 300 CE2 PHE A 18 25.882 6.415 0.136 1.00 0.00 C ATOM 301 CZ PHE A 18 24.809 6.523 1.025 1.00 0.00 C ATOM 0 H PHE A 18 26.760 2.747 0.096 1.00 0.00 H new ATOM 0 HA PHE A 18 29.218 4.156 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.694 2.980 2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.814 4.328 2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.839 4.305 3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 18 27.764 5.454 -0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.965 5.856 2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 18 25.896 7.004 -0.769 1.00 0.00 H new ATOM 0 HZ PHE A 18 23.990 7.191 0.803 1.00 0.00 H new ATOM 311 N LYS A 19 29.379 0.990 0.648 1.00 0.00 N ATOM 312 CA LYS A 19 30.286 -0.116 0.912 1.00 0.00 C ATOM 313 C LYS A 19 31.391 -0.144 -0.134 1.00 0.00 C ATOM 314 O LYS A 19 32.480 -0.666 0.117 1.00 0.00 O ATOM 315 CB LYS A 19 29.537 -1.452 0.900 1.00 0.00 C ATOM 316 CG LYS A 19 29.813 -2.204 2.210 1.00 0.00 C ATOM 317 CD LYS A 19 28.845 -1.728 3.298 1.00 0.00 C ATOM 318 CE LYS A 19 29.511 -0.652 4.163 1.00 0.00 C ATOM 319 NZ LYS A 19 30.800 -1.168 4.710 1.00 0.00 N1+ ATOM 0 H LYS A 19 28.483 0.722 0.240 1.00 0.00 H new ATOM 0 HA LYS A 19 30.722 0.031 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 19 28.467 -1.280 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.857 -2.053 0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 19 29.700 -3.277 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 19 30.842 -2.035 2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.940 -1.329 2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.543 -2.570 3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.690 0.245 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.847 -0.367 4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.926 -0.826 5.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.787 -2.208 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 31.587 -0.830 4.120 1.00 0.00 H new HETATM 333 N NH2 A 20 31.177 0.393 -1.297 1.00 0.00 N TER 336 NH2 A 20