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+ 164:sc= 0 (180deg=-0.234) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.877 F(o=-2.2,f=-0.88) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -153:sc= -0.23 (180deg=-1.26) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -0.224 (180deg=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.188 3.952 -2.347 1.00 0.00 N ATOM 2 CA PRO A 1 3.440 3.670 -3.079 1.00 0.00 C ATOM 3 C PRO A 1 4.145 2.513 -2.393 1.00 0.00 C ATOM 4 O PRO A 1 3.521 1.769 -1.636 1.00 0.00 O ATOM 5 CB PRO A 1 4.312 4.923 -3.030 1.00 0.00 C ATOM 6 CG PRO A 1 3.437 5.978 -2.433 1.00 0.00 C ATOM 7 CD PRO A 1 2.335 5.253 -1.647 1.00 0.00 C ATOM 0 H2 PRO A 1 1.994 3.208 -1.676 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.399 3.984 -2.993 1.00 0.00 H new ATOM 0 HA PRO A 1 3.241 3.406 -4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 1 5.204 4.760 -2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.651 5.208 -4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.013 6.631 -1.777 1.00 0.00 H new ATOM 0 HG3 PRO A 1 3.006 6.607 -3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.615 5.115 -0.603 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.403 5.817 -1.655 1.00 0.00 H new ATOM 17 N LYS A 2 5.445 2.377 -2.644 1.00 0.00 N ATOM 18 CA LYS A 2 6.230 1.312 -2.029 1.00 0.00 C ATOM 19 C LYS A 2 6.096 1.396 -0.510 1.00 0.00 C ATOM 20 O LYS A 2 5.938 2.486 0.040 1.00 0.00 O ATOM 21 CB LYS A 2 7.704 1.438 -2.437 1.00 0.00 C ATOM 22 CG LYS A 2 7.814 1.963 -3.879 1.00 0.00 C ATOM 23 CD LYS A 2 8.133 3.463 -3.861 1.00 0.00 C ATOM 24 CE LYS A 2 8.931 3.843 -5.112 1.00 0.00 C ATOM 25 NZ LYS A 2 8.196 3.396 -6.334 1.00 0.00 N1+ ATOM 0 H LYS A 2 5.974 2.988 -3.266 1.00 0.00 H new ATOM 0 HA LYS A 2 5.857 0.347 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.221 2.114 -1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.195 0.468 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.594 1.422 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.880 1.787 -4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.209 4.039 -3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.704 3.711 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.085 4.922 -5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.918 3.381 -5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.585 3.879 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.304 2.368 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.187 3.630 -6.237 1.00 0.00 H new ATOM 39 N ILE A 3 6.141 0.258 0.168 1.00 0.00 N ATOM 40 CA ILE A 3 6.002 0.259 1.615 1.00 0.00 C ATOM 41 C ILE A 3 7.352 0.458 2.300 1.00 0.00 C ATOM 42 O ILE A 3 8.367 0.706 1.649 1.00 0.00 O ATOM 43 CB ILE A 3 5.334 -1.036 2.099 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.059 -2.266 1.530 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.872 -1.048 1.650 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.532 -2.603 0.125 1.00 0.00 C ATOM 0 H ILE A 3 6.270 -0.662 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 3 5.362 1.098 1.887 1.00 0.00 H new ATOM 0 HB ILE A 3 5.389 -1.075 3.187 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.131 -2.075 1.486 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.914 -3.119 2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.394 -1.966 1.992 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.354 -0.189 2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.825 -0.998 0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.058 -3.477 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.464 -2.816 0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.700 -1.756 -0.540 1.00 0.00 H new ATOM 58 N LEU A 4 7.334 0.364 3.621 1.00 0.00 N ATOM 59 CA LEU A 4 8.526 0.566 4.448 1.00 0.00 C ATOM 60 C LEU A 4 9.710 -0.291 4.009 1.00 0.00 C ATOM 61 O LEU A 4 10.839 0.195 3.930 1.00 0.00 O ATOM 62 CB LEU A 4 8.186 0.198 5.895 1.00 0.00 C ATOM 63 CG LEU A 4 6.961 -0.739 5.919 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.016 -1.637 7.154 1.00 0.00 C ATOM 65 CD2 LEU A 4 5.673 0.089 5.967 1.00 0.00 C ATOM 0 H LEU A 4 6.493 0.145 4.156 1.00 0.00 H new ATOM 0 HA LEU A 4 8.815 1.612 4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.039 -0.291 6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.977 1.100 6.470 1.00 0.00 H new ATOM 0 HG LEU A 4 6.973 -1.352 5.018 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.148 -2.296 7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.926 -2.236 7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.014 -1.020 8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.812 -0.579 5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.671 0.707 6.865 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.619 0.729 5.086 1.00 0.00 H new ATOM 77 N ASN A 5 9.458 -1.557 3.730 1.00 0.00 N ATOM 78 CA ASN A 5 10.542 -2.451 3.319 1.00 0.00 C ATOM 79 C ASN A 5 11.232 -1.885 2.094 1.00 0.00 C ATOM 80 O ASN A 5 12.457 -1.921 1.982 1.00 0.00 O ATOM 81 CB ASN A 5 10.009 -3.850 2.998 1.00 0.00 C ATOM 82 CG ASN A 5 8.814 -4.163 3.885 1.00 0.00 C ATOM 83 OD1 ASN A 5 7.623 -4.195 3.367 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 8.975 -4.367 5.088 1.00 0.00 N flip ATOM 0 H ASN A 5 8.535 -1.989 3.777 1.00 0.00 H new ATOM 0 HA ASN A 5 11.250 -2.530 4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.719 -3.907 1.949 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.792 -4.592 3.153 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.913 -4.341 5.489 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.171 -4.563 5.684 1.00 0.00 H new ATOM 91 N LYS A 6 10.439 -1.351 1.182 1.00 0.00 N ATOM 92 CA LYS A 6 10.973 -0.764 -0.031 1.00 0.00 C ATOM 93 C LYS A 6 11.790 0.475 0.298 1.00 0.00 C ATOM 94 O LYS A 6 12.917 0.618 -0.175 1.00 0.00 O ATOM 95 CB LYS A 6 9.829 -0.412 -0.974 1.00 0.00 C ATOM 96 CG LYS A 6 8.809 -1.565 -1.011 1.00 0.00 C ATOM 97 CD LYS A 6 9.531 -2.916 -1.110 1.00 0.00 C ATOM 98 CE LYS A 6 10.197 -3.056 -2.483 1.00 0.00 C ATOM 99 NZ LYS A 6 9.382 -3.947 -3.353 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.423 -1.312 1.260 1.00 0.00 H new ATOM 0 HA LYS A 6 11.628 -1.485 -0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.342 0.506 -0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.216 -0.224 -1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.191 -1.541 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.140 -1.440 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.281 -2.995 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.821 -3.729 -0.957 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.301 -2.076 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.202 -3.464 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.839 -4.038 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.304 -4.886 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.432 -3.541 -3.473 1.00 0.00 H new ATOM 113 N ILE A 7 11.239 1.357 1.130 1.00 0.00 N ATOM 114 CA ILE A 7 11.980 2.552 1.516 1.00 0.00 C ATOM 115 C ILE A 7 13.257 2.109 2.198 1.00 0.00 C ATOM 116 O ILE A 7 14.332 2.654 1.955 1.00 0.00 O ATOM 117 CB ILE A 7 11.168 3.437 2.470 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.669 3.341 2.163 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.612 4.893 2.309 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.425 3.478 0.655 1.00 0.00 C ATOM 0 H ILE A 7 10.309 1.271 1.539 1.00 0.00 H new ATOM 0 HA ILE A 7 12.194 3.142 0.625 1.00 0.00 H new ATOM 0 HB ILE A 7 11.342 3.094 3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.279 2.386 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.130 4.123 2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.037 5.526 2.985 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.673 4.978 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.443 5.213 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.356 3.408 0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.797 4.444 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.948 2.680 0.128 1.00 0.00 H new ATOM 132 N LEU A 8 13.125 1.078 3.019 1.00 0.00 N ATOM 133 CA LEU A 8 14.281 0.516 3.708 1.00 0.00 C ATOM 134 C LEU A 8 15.234 -0.024 2.654 1.00 0.00 C ATOM 135 O LEU A 8 16.434 0.250 2.675 1.00 0.00 O ATOM 136 CB LEU A 8 13.859 -0.632 4.645 1.00 0.00 C ATOM 137 CG LEU A 8 13.998 -0.211 6.108 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.450 0.183 6.381 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.058 0.971 6.393 1.00 0.00 C ATOM 0 H LEU A 8 12.239 0.616 3.224 1.00 0.00 H new ATOM 0 HA LEU A 8 14.757 1.289 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.827 -0.916 4.439 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.476 -1.510 4.454 1.00 0.00 H new ATOM 0 HG LEU A 8 13.726 -1.039 6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.555 0.484 7.423 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.102 -0.668 6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.730 1.014 5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.157 1.271 7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.321 1.809 5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.028 0.672 6.198 1.00 0.00 H new ATOM 151 N GLY A 9 14.664 -0.759 1.705 1.00 0.00 N ATOM 152 CA GLY A 9 15.442 -1.314 0.610 1.00 0.00 C ATOM 153 C GLY A 9 16.169 -0.193 -0.117 1.00 0.00 C ATOM 154 O GLY A 9 17.277 -0.381 -0.622 1.00 0.00 O ATOM 0 H GLY A 9 13.669 -0.982 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.160 -2.040 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.788 -1.846 -0.081 1.00 0.00 H new ATOM 158 N LYS A 10 15.548 0.989 -0.140 1.00 0.00 N ATOM 159 CA LYS A 10 16.162 2.143 -0.784 1.00 0.00 C ATOM 160 C LYS A 10 17.458 2.475 -0.065 1.00 0.00 C ATOM 161 O LYS A 10 18.493 2.699 -0.694 1.00 0.00 O ATOM 162 CB LYS A 10 15.221 3.357 -0.745 1.00 0.00 C ATOM 163 CG LYS A 10 15.308 4.115 -2.072 1.00 0.00 C ATOM 164 CD LYS A 10 16.628 4.892 -2.143 1.00 0.00 C ATOM 165 CE LYS A 10 16.458 6.119 -3.041 1.00 0.00 C ATOM 166 NZ LYS A 10 15.511 5.805 -4.146 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.633 1.167 0.275 1.00 0.00 H new ATOM 0 HA LYS A 10 16.362 1.902 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.196 3.030 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.493 4.015 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.242 3.416 -2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.466 4.801 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.933 5.201 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.418 4.250 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.084 6.960 -2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.423 6.419 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.726 6.404 -4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.608 4.804 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.537 5.987 -3.831 1.00 0.00 H new ATOM 180 N ILE A 11 17.395 2.479 1.263 1.00 0.00 N ATOM 181 CA ILE A 11 18.571 2.755 2.067 1.00 0.00 C ATOM 182 C ILE A 11 19.607 1.671 1.811 1.00 0.00 C ATOM 183 O ILE A 11 20.791 1.959 1.613 1.00 0.00 O ATOM 184 CB ILE A 11 18.213 2.798 3.559 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.831 3.434 3.757 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.250 3.636 4.309 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.713 4.703 2.908 1.00 0.00 C ATOM 0 H ILE A 11 16.546 2.295 1.798 1.00 0.00 H new ATOM 0 HA ILE A 11 18.975 3.729 1.789 1.00 0.00 H new ATOM 0 HB ILE A 11 18.202 1.778 3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.052 2.725 3.477 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.680 3.675 4.809 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.996 3.667 5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.237 3.190 4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.257 4.650 3.908 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.729 5.148 3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.482 5.415 3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.844 4.450 1.856 1.00 0.00 H new ATOM 199 N LEU A 12 19.151 0.421 1.792 1.00 0.00 N ATOM 200 CA LEU A 12 20.045 -0.698 1.535 1.00 0.00 C ATOM 201 C LEU A 12 20.850 -0.414 0.276 1.00 0.00 C ATOM 202 O LEU A 12 22.066 -0.604 0.240 1.00 0.00 O ATOM 203 CB LEU A 12 19.242 -1.992 1.344 1.00 0.00 C ATOM 204 CG LEU A 12 19.114 -2.751 2.668 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.498 -2.963 3.284 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.233 -1.948 3.627 1.00 0.00 C ATOM 0 H LEU A 12 18.177 0.162 1.950 1.00 0.00 H new ATOM 0 HA LEU A 12 20.713 -0.822 2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.251 -1.757 0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.732 -2.624 0.603 1.00 0.00 H new ATOM 0 HG LEU A 12 18.659 -3.724 2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.398 -3.503 4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.117 -3.541 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.966 -1.996 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.139 -2.485 4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.686 -0.973 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.245 -1.813 3.187 1.00 0.00 H new ATOM 218 N ARG A 13 20.161 0.058 -0.755 1.00 0.00 N ATOM 219 CA ARG A 13 20.820 0.385 -2.010 1.00 0.00 C ATOM 220 C ARG A 13 21.975 1.339 -1.744 1.00 0.00 C ATOM 221 O ARG A 13 23.081 1.145 -2.254 1.00 0.00 O ATOM 222 CB ARG A 13 19.825 1.029 -2.982 1.00 0.00 C ATOM 223 CG ARG A 13 19.843 0.265 -4.308 1.00 0.00 C ATOM 224 CD ARG A 13 21.056 0.708 -5.132 1.00 0.00 C ATOM 225 NE ARG A 13 20.656 1.740 -6.091 1.00 0.00 N ATOM 226 CZ ARG A 13 21.463 2.754 -6.408 1.00 0.00 C ATOM 227 NH1 ARG A 13 21.068 3.661 -7.265 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 22.653 2.835 -5.876 1.00 0.00 N ATOM 0 H ARG A 13 19.154 0.222 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 13 21.202 -0.531 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.822 1.015 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.086 2.074 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.888 -0.808 -4.122 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.924 0.454 -4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.834 1.094 -4.473 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.480 -0.146 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 13 19.736 1.682 -6.528 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.143 3.592 -7.690 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.685 4.436 -7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.967 2.122 -5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.269 3.611 -6.119 1.00 0.00 H new ATOM 242 N LEU A 14 21.723 2.354 -0.923 1.00 0.00 N ATOM 243 CA LEU A 14 22.759 3.313 -0.570 1.00 0.00 C ATOM 244 C LEU A 14 23.765 2.625 0.332 1.00 0.00 C ATOM 245 O LEU A 14 24.980 2.723 0.142 1.00 0.00 O ATOM 246 CB LEU A 14 22.140 4.517 0.152 1.00 0.00 C ATOM 247 CG LEU A 14 20.845 4.940 -0.553 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.289 6.205 0.104 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.131 5.213 -2.030 1.00 0.00 C ATOM 0 H LEU A 14 20.815 2.531 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 14 23.254 3.673 -1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.932 4.261 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.846 5.347 0.163 1.00 0.00 H new ATOM 0 HG LEU A 14 20.111 4.138 -0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.369 6.502 -0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.080 6.007 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.022 7.008 0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.210 5.513 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.868 6.012 -2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.520 4.309 -2.499 1.00 0.00 H new ATOM 261 N ALA A 15 23.236 1.900 1.298 1.00 0.00 N ATOM 262 CA ALA A 15 24.070 1.158 2.222 1.00 0.00 C ATOM 263 C ALA A 15 24.993 0.248 1.433 1.00 0.00 C ATOM 264 O ALA A 15 26.152 0.046 1.790 1.00 0.00 O ATOM 265 CB ALA A 15 23.201 0.326 3.162 1.00 0.00 C ATOM 0 H ALA A 15 22.234 1.809 1.463 1.00 0.00 H new ATOM 0 HA ALA A 15 24.660 1.854 2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.838 -0.227 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.541 0.985 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.602 -0.374 2.580 1.00 0.00 H new ATOM 271 N ALA A 16 24.465 -0.279 0.337 1.00 0.00 N ATOM 272 CA ALA A 16 25.230 -1.146 -0.538 1.00 0.00 C ATOM 273 C ALA A 16 26.253 -0.305 -1.283 1.00 0.00 C ATOM 274 O ALA A 16 27.357 -0.762 -1.574 1.00 0.00 O ATOM 275 CB ALA A 16 24.298 -1.850 -1.533 1.00 0.00 C ATOM 0 H ALA A 16 23.504 -0.118 0.034 1.00 0.00 H new ATOM 0 HA ALA A 16 25.739 -1.909 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.884 -2.498 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.568 -2.448 -0.987 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.779 -1.104 -2.135 1.00 0.00 H new ATOM 281 N ALA A 17 25.880 0.936 -1.566 1.00 0.00 N ATOM 282 CA ALA A 17 26.779 1.845 -2.253 1.00 0.00 C ATOM 283 C ALA A 17 27.905 2.230 -1.310 1.00 0.00 C ATOM 284 O ALA A 17 29.081 2.191 -1.672 1.00 0.00 O ATOM 285 CB ALA A 17 26.031 3.100 -2.706 1.00 0.00 C ATOM 0 H ALA A 17 24.969 1.331 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 17 27.185 1.350 -3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.721 3.770 -3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.226 2.819 -3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.612 3.607 -1.837 1.00 0.00 H new ATOM 291 N PHE A 18 27.532 2.585 -0.089 1.00 0.00 N ATOM 292 CA PHE A 18 28.518 2.962 0.911 1.00 0.00 C ATOM 293 C PHE A 18 29.293 1.734 1.356 1.00 0.00 C ATOM 294 O PHE A 18 30.507 1.791 1.573 1.00 0.00 O ATOM 295 CB PHE A 18 27.840 3.597 2.134 1.00 0.00 C ATOM 296 CG PHE A 18 26.830 4.642 1.698 1.00 0.00 C ATOM 297 CD1 PHE A 18 25.631 4.789 2.404 1.00 0.00 C ATOM 298 CD2 PHE A 18 27.093 5.465 0.598 1.00 0.00 C ATOM 299 CE1 PHE A 18 24.695 5.754 2.006 1.00 0.00 C ATOM 300 CE2 PHE A 18 26.160 6.430 0.201 1.00 0.00 C ATOM 301 CZ PHE A 18 24.960 6.576 0.904 1.00 0.00 C ATOM 0 H PHE A 18 26.564 2.620 0.230 1.00 0.00 H new ATOM 0 HA PHE A 18 29.196 3.690 0.464 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.343 2.826 2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.592 4.055 2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.426 4.158 3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.019 5.356 0.053 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.769 5.863 2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 18 26.367 7.063 -0.649 1.00 0.00 H new ATOM 0 HZ PHE A 18 24.240 7.320 0.598 1.00 0.00 H new ATOM 311 N LYS A 19 28.581 0.626 1.493 1.00 0.00 N ATOM 312 CA LYS A 19 29.182 -0.624 1.917 1.00 0.00 C ATOM 313 C LYS A 19 28.803 -1.751 0.961 1.00 0.00 C ATOM 314 O LYS A 19 28.063 -2.667 1.334 1.00 0.00 O ATOM 315 CB LYS A 19 28.715 -0.969 3.336 1.00 0.00 C ATOM 316 CG LYS A 19 29.220 0.088 4.325 1.00 0.00 C ATOM 317 CD LYS A 19 30.749 0.005 4.446 1.00 0.00 C ATOM 318 CE LYS A 19 31.166 -1.337 5.068 1.00 0.00 C ATOM 319 NZ LYS A 19 30.353 -1.600 6.291 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.578 0.570 1.314 1.00 0.00 H new ATOM 0 HA LYS A 19 30.266 -0.510 1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.627 -1.018 3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.087 -1.953 3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.927 1.082 3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 19 28.761 -0.066 5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 19 31.204 0.114 3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 19 31.117 0.827 5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 19 31.026 -2.142 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 19 32.226 -1.317 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.839 -2.300 6.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.232 -0.715 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.420 -1.969 6.015 1.00 0.00 H new HETATM 333 N NH2 A 20 29.277 -1.751 -0.249 1.00 0.00 N TER 336 NH2 A 20