USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 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+ 158:sc=-0.00578 (180deg=-0.277) USER MOD Single : A 5 ASN :FLIP amide:sc= -2.07! C(o=-3.7!,f=-2.1!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.123 (180deg=-0.551) USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= -0.888 (180deg=-0.94) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -0.321 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.622 0.992 -0.931 1.00 0.00 N ATOM 2 CA PRO A 1 1.748 1.277 -1.848 1.00 0.00 C ATOM 3 C PRO A 1 3.027 0.649 -1.300 1.00 0.00 C ATOM 4 O PRO A 1 2.983 -0.338 -0.563 1.00 0.00 O ATOM 5 CB PRO A 1 1.897 2.794 -1.948 1.00 0.00 C ATOM 6 CG PRO A 1 0.578 3.328 -1.497 1.00 0.00 C ATOM 7 CD PRO A 1 -0.008 2.287 -0.530 1.00 0.00 C ATOM 0 H2 PRO A 1 0.955 0.491 -0.107 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.064 0.392 -1.389 1.00 0.00 H new ATOM 0 HA PRO A 1 1.559 0.856 -2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.709 3.156 -1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.123 3.105 -2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.699 4.292 -1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.087 3.486 -2.346 1.00 0.00 H new ATOM 0 HD2 PRO A 1 0.224 2.535 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.094 2.240 -0.611 1.00 0.00 H new ATOM 17 N LYS A 2 4.161 1.233 -1.665 1.00 0.00 N ATOM 18 CA LYS A 2 5.459 0.734 -1.216 1.00 0.00 C ATOM 19 C LYS A 2 5.662 1.032 0.269 1.00 0.00 C ATOM 20 O LYS A 2 5.798 2.194 0.659 1.00 0.00 O ATOM 21 CB LYS A 2 6.604 1.368 -2.029 1.00 0.00 C ATOM 22 CG LYS A 2 6.050 2.260 -3.151 1.00 0.00 C ATOM 23 CD LYS A 2 5.651 3.632 -2.583 1.00 0.00 C ATOM 24 CE LYS A 2 6.221 4.742 -3.471 1.00 0.00 C ATOM 25 NZ LYS A 2 5.659 4.611 -4.842 1.00 0.00 N1+ ATOM 0 H LYS A 2 4.211 2.052 -2.270 1.00 0.00 H new ATOM 0 HA LYS A 2 5.473 -0.345 -1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.240 1.959 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.229 0.584 -2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.800 2.385 -3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.186 1.783 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.565 3.714 -2.533 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.026 3.738 -1.565 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.974 5.719 -3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.308 4.676 -3.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.727 5.525 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.195 3.893 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.661 4.323 -4.782 1.00 0.00 H new ATOM 39 N ILE A 3 5.675 -0.016 1.095 1.00 0.00 N ATOM 40 CA ILE A 3 5.857 0.166 2.534 1.00 0.00 C ATOM 41 C ILE A 3 7.323 0.442 2.874 1.00 0.00 C ATOM 42 O ILE A 3 8.138 0.682 1.984 1.00 0.00 O ATOM 43 CB ILE A 3 5.332 -1.051 3.313 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.042 -2.335 2.846 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.816 -1.168 3.094 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.135 -3.128 1.911 1.00 0.00 C ATOM 0 H ILE A 3 5.563 -0.985 0.797 1.00 0.00 H new ATOM 0 HA ILE A 3 5.275 1.036 2.836 1.00 0.00 H new ATOM 0 HB ILE A 3 5.537 -0.919 4.375 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.970 -2.080 2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.310 -2.945 3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.434 -2.029 3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.326 -0.263 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.611 -1.295 2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.648 -4.034 1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.219 -3.398 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.889 -2.520 1.040 1.00 0.00 H new ATOM 58 N LEU A 4 7.638 0.418 4.164 1.00 0.00 N ATOM 59 CA LEU A 4 8.989 0.694 4.639 1.00 0.00 C ATOM 60 C LEU A 4 10.034 -0.178 3.955 1.00 0.00 C ATOM 61 O LEU A 4 11.090 0.308 3.553 1.00 0.00 O ATOM 62 CB LEU A 4 9.055 0.419 6.143 1.00 0.00 C ATOM 63 CG LEU A 4 7.984 -0.609 6.541 1.00 0.00 C ATOM 64 CD1 LEU A 4 8.485 -1.425 7.735 1.00 0.00 C ATOM 65 CD2 LEU A 4 6.685 0.114 6.923 1.00 0.00 C ATOM 0 H LEU A 4 6.970 0.208 4.905 1.00 0.00 H new ATOM 0 HA LEU A 4 9.207 1.737 4.409 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.044 0.046 6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.904 1.346 6.697 1.00 0.00 H new ATOM 0 HG LEU A 4 7.789 -1.273 5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.728 -2.155 8.020 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.404 -1.943 7.462 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.681 -0.758 8.575 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.929 -0.620 7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.874 0.781 7.764 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.328 0.695 6.072 1.00 0.00 H new ATOM 77 N ASN A 5 9.743 -1.462 3.835 1.00 0.00 N ATOM 78 CA ASN A 5 10.692 -2.385 3.208 1.00 0.00 C ATOM 79 C ASN A 5 11.028 -1.906 1.805 1.00 0.00 C ATOM 80 O ASN A 5 12.173 -2.000 1.359 1.00 0.00 O ATOM 81 CB ASN A 5 10.118 -3.809 3.126 1.00 0.00 C ATOM 82 CG ASN A 5 9.214 -4.084 4.317 1.00 0.00 C ATOM 83 OD1 ASN A 5 7.941 -4.252 4.125 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 9.681 -4.134 5.454 1.00 0.00 N flip ATOM 0 H ASN A 5 8.874 -1.890 4.155 1.00 0.00 H new ATOM 0 HA ASN A 5 11.591 -2.406 3.824 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.557 -3.929 2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.931 -4.535 3.103 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.682 -4.002 5.601 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.068 -4.308 6.250 1.00 0.00 H new ATOM 91 N LYS A 6 10.021 -1.400 1.112 1.00 0.00 N ATOM 92 CA LYS A 6 10.208 -0.909 -0.245 1.00 0.00 C ATOM 93 C LYS A 6 11.090 0.337 -0.254 1.00 0.00 C ATOM 94 O LYS A 6 12.043 0.425 -1.031 1.00 0.00 O ATOM 95 CB LYS A 6 8.848 -0.602 -0.866 1.00 0.00 C ATOM 96 CG LYS A 6 7.821 -1.658 -0.420 1.00 0.00 C ATOM 97 CD LYS A 6 8.376 -3.073 -0.619 1.00 0.00 C ATOM 98 CE LYS A 6 8.052 -3.572 -2.031 1.00 0.00 C ATOM 99 NZ LYS A 6 6.589 -3.823 -2.143 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.068 -1.318 1.465 1.00 0.00 H new ATOM 0 HA LYS A 6 10.708 -1.678 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.516 0.391 -0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.928 -0.595 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.568 -1.506 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.900 -1.540 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.455 -3.074 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.946 -3.748 0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.363 -2.834 -2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.606 -4.487 -2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.417 -4.563 -2.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.219 -4.134 -1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.108 -2.948 -2.432 1.00 0.00 H new ATOM 113 N ILE A 7 10.787 1.297 0.617 1.00 0.00 N ATOM 114 CA ILE A 7 11.590 2.516 0.677 1.00 0.00 C ATOM 115 C ILE A 7 12.987 2.167 1.154 1.00 0.00 C ATOM 116 O ILE A 7 13.979 2.743 0.703 1.00 0.00 O ATOM 117 CB ILE A 7 10.968 3.553 1.626 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.441 3.414 1.661 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.310 4.960 1.140 1.00 0.00 C ATOM 120 CD1 ILE A 7 8.889 3.374 0.236 1.00 0.00 C ATOM 0 H ILE A 7 10.010 1.258 1.277 1.00 0.00 H new ATOM 0 HA ILE A 7 11.627 2.953 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 7 11.370 3.382 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.162 2.505 2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.003 4.250 2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.869 5.695 1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.393 5.086 1.124 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.913 5.104 0.135 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.804 3.275 0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.154 4.295 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.315 2.523 -0.295 1.00 0.00 H new ATOM 132 N LEU A 8 13.053 1.203 2.056 1.00 0.00 N ATOM 133 CA LEU A 8 14.335 0.758 2.594 1.00 0.00 C ATOM 134 C LEU A 8 15.245 0.371 1.445 1.00 0.00 C ATOM 135 O LEU A 8 16.447 0.634 1.463 1.00 0.00 O ATOM 136 CB LEU A 8 14.132 -0.449 3.509 1.00 0.00 C ATOM 137 CG LEU A 8 14.374 -0.059 4.968 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.777 0.530 5.121 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.335 0.971 5.401 1.00 0.00 C ATOM 0 H LEU A 8 12.241 0.713 2.432 1.00 0.00 H new ATOM 0 HA LEU A 8 14.784 1.567 3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.120 -0.835 3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.814 -1.250 3.222 1.00 0.00 H new ATOM 0 HG LEU A 8 14.288 -0.946 5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.944 0.806 6.162 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.517 -0.211 4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.871 1.415 4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.509 1.248 6.441 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.416 1.857 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.337 0.545 5.301 1.00 0.00 H new ATOM 151 N GLY A 9 14.650 -0.243 0.437 1.00 0.00 N ATOM 152 CA GLY A 9 15.398 -0.659 -0.742 1.00 0.00 C ATOM 153 C GLY A 9 16.177 0.516 -1.315 1.00 0.00 C ATOM 154 O GLY A 9 17.266 0.339 -1.866 1.00 0.00 O ATOM 0 H GLY A 9 13.655 -0.465 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.083 -1.465 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.715 -1.053 -1.494 1.00 0.00 H new ATOM 158 N LYS A 10 15.628 1.719 -1.177 1.00 0.00 N ATOM 159 CA LYS A 10 16.302 2.908 -1.680 1.00 0.00 C ATOM 160 C LYS A 10 17.533 3.186 -0.834 1.00 0.00 C ATOM 161 O LYS A 10 18.612 3.482 -1.355 1.00 0.00 O ATOM 162 CB LYS A 10 15.353 4.114 -1.636 1.00 0.00 C ATOM 163 CG LYS A 10 16.032 5.346 -2.250 1.00 0.00 C ATOM 164 CD LYS A 10 16.137 5.174 -3.771 1.00 0.00 C ATOM 165 CE LYS A 10 16.642 6.472 -4.417 1.00 0.00 C ATOM 166 NZ LYS A 10 16.610 7.584 -3.427 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.730 1.894 -0.727 1.00 0.00 H new ATOM 0 HA LYS A 10 16.603 2.739 -2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.437 3.885 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.067 4.323 -0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.460 6.244 -2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.025 5.478 -1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.816 4.354 -4.006 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.163 4.909 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.658 6.332 -4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.023 6.724 -5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.017 8.441 -3.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.626 7.771 -3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.165 7.318 -2.588 1.00 0.00 H new ATOM 180 N ILE A 11 17.352 3.079 0.476 1.00 0.00 N ATOM 181 CA ILE A 11 18.434 3.310 1.423 1.00 0.00 C ATOM 182 C ILE A 11 19.473 2.197 1.303 1.00 0.00 C ATOM 183 O ILE A 11 20.682 2.448 1.322 1.00 0.00 O ATOM 184 CB ILE A 11 17.872 3.359 2.857 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.486 4.028 2.864 1.00 0.00 C ATOM 186 CG2 ILE A 11 18.813 4.163 3.757 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.541 5.363 2.110 1.00 0.00 C ATOM 0 H ILE A 11 16.461 2.832 0.908 1.00 0.00 H new ATOM 0 HA ILE A 11 18.911 4.264 1.198 1.00 0.00 H new ATOM 0 HB ILE A 11 17.785 2.338 3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.753 3.369 2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.159 4.194 3.890 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.410 4.194 4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.795 3.690 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.905 5.179 3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.555 5.828 2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.260 6.025 2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.847 5.186 1.079 1.00 0.00 H new ATOM 199 N LEU A 12 18.986 0.964 1.179 1.00 0.00 N ATOM 200 CA LEU A 12 19.855 -0.197 1.062 1.00 0.00 C ATOM 201 C LEU A 12 20.928 0.038 0.014 1.00 0.00 C ATOM 202 O LEU A 12 22.104 -0.224 0.254 1.00 0.00 O ATOM 203 CB LEU A 12 19.025 -1.425 0.666 1.00 0.00 C ATOM 204 CG LEU A 12 18.675 -2.242 1.904 1.00 0.00 C ATOM 205 CD1 LEU A 12 19.972 -2.695 2.579 1.00 0.00 C ATOM 206 CD2 LEU A 12 17.828 -1.395 2.867 1.00 0.00 C ATOM 0 H LEU A 12 17.990 0.746 1.157 1.00 0.00 H new ATOM 0 HA LEU A 12 20.334 -0.366 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.113 -1.109 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.585 -2.040 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 12 18.092 -3.119 1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 12 19.735 -3.281 3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 12 20.549 -3.306 1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.557 -1.821 2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.581 -1.985 3.750 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.392 -0.512 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.909 -1.087 2.368 1.00 0.00 H new ATOM 218 N ARG A 13 20.519 0.531 -1.144 1.00 0.00 N ATOM 219 CA ARG A 13 21.462 0.793 -2.220 1.00 0.00 C ATOM 220 C ARG A 13 22.599 1.670 -1.716 1.00 0.00 C ATOM 221 O ARG A 13 23.763 1.445 -2.044 1.00 0.00 O ATOM 222 CB ARG A 13 20.742 1.477 -3.380 1.00 0.00 C ATOM 223 CG ARG A 13 19.816 0.475 -4.064 1.00 0.00 C ATOM 224 CD ARG A 13 20.646 -0.536 -4.854 1.00 0.00 C ATOM 225 NE ARG A 13 21.640 0.159 -5.669 1.00 0.00 N ATOM 226 CZ ARG A 13 22.820 -0.390 -5.960 1.00 0.00 C ATOM 227 NH1 ARG A 13 23.681 0.272 -6.678 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 23.117 -1.585 -5.526 1.00 0.00 N ATOM 0 H ARG A 13 19.548 0.756 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 13 21.879 -0.152 -2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.168 2.329 -3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.468 1.865 -4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.209 -0.041 -3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.129 0.996 -4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.142 -1.225 -4.170 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.995 -1.134 -5.492 1.00 0.00 H new ATOM 0 HE ARG A 13 21.425 1.090 -6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.452 1.207 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.585 -0.144 -6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.445 -2.104 -4.961 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.021 -2.000 -5.752 1.00 0.00 H new ATOM 242 N LEU A 14 22.265 2.658 -0.901 1.00 0.00 N ATOM 243 CA LEU A 14 23.272 3.542 -0.345 1.00 0.00 C ATOM 244 C LEU A 14 24.040 2.803 0.727 1.00 0.00 C ATOM 245 O LEU A 14 25.269 2.753 0.722 1.00 0.00 O ATOM 246 CB LEU A 14 22.603 4.774 0.265 1.00 0.00 C ATOM 247 CG LEU A 14 21.510 5.289 -0.676 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.725 6.393 0.020 1.00 0.00 C ATOM 249 CD2 LEU A 14 22.153 5.833 -1.955 1.00 0.00 C ATOM 0 H LEU A 14 21.309 2.866 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 14 23.952 3.861 -1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.173 4.523 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.345 5.554 0.438 1.00 0.00 H new ATOM 0 HG LEU A 14 20.833 4.475 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.946 6.762 -0.647 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.268 5.998 0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.398 7.210 0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.376 6.200 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.830 6.649 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.712 5.038 -2.448 1.00 0.00 H new ATOM 261 N ALA A 15 23.289 2.221 1.640 1.00 0.00 N ATOM 262 CA ALA A 15 23.877 1.469 2.732 1.00 0.00 C ATOM 263 C ALA A 15 24.827 0.416 2.190 1.00 0.00 C ATOM 264 O ALA A 15 25.896 0.176 2.754 1.00 0.00 O ATOM 265 CB ALA A 15 22.774 0.793 3.545 1.00 0.00 C ATOM 0 H ALA A 15 22.270 2.254 1.648 1.00 0.00 H new ATOM 0 HA ALA A 15 24.433 2.154 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.220 0.229 4.364 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.103 1.551 3.949 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.211 0.116 2.902 1.00 0.00 H new ATOM 271 N ALA A 16 24.431 -0.202 1.092 1.00 0.00 N ATOM 272 CA ALA A 16 25.251 -1.224 0.469 1.00 0.00 C ATOM 273 C ALA A 16 26.426 -0.577 -0.241 1.00 0.00 C ATOM 274 O ALA A 16 27.556 -1.054 -0.153 1.00 0.00 O ATOM 275 CB ALA A 16 24.431 -2.038 -0.538 1.00 0.00 C ATOM 0 H ALA A 16 23.549 -0.015 0.615 1.00 0.00 H new ATOM 0 HA ALA A 16 25.616 -1.895 1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.065 -2.799 -0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.599 -2.519 -0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.045 -1.376 -1.313 1.00 0.00 H new ATOM 281 N ALA A 17 26.140 0.510 -0.953 1.00 0.00 N ATOM 282 CA ALA A 17 27.168 1.226 -1.695 1.00 0.00 C ATOM 283 C ALA A 17 28.337 1.597 -0.792 1.00 0.00 C ATOM 284 O ALA A 17 29.484 1.647 -1.238 1.00 0.00 O ATOM 285 CB ALA A 17 26.584 2.498 -2.314 1.00 0.00 C ATOM 0 H ALA A 17 25.206 0.912 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 17 27.530 0.567 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.362 3.024 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.773 2.233 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.200 3.144 -1.524 1.00 0.00 H new ATOM 291 N PHE A 18 28.040 1.879 0.469 1.00 0.00 N ATOM 292 CA PHE A 18 29.080 2.263 1.419 1.00 0.00 C ATOM 293 C PHE A 18 29.849 1.037 1.895 1.00 0.00 C ATOM 294 O PHE A 18 30.986 1.148 2.366 1.00 0.00 O ATOM 295 CB PHE A 18 28.458 2.984 2.621 1.00 0.00 C ATOM 296 CG PHE A 18 27.500 4.062 2.150 1.00 0.00 C ATOM 297 CD1 PHE A 18 27.726 4.732 0.938 1.00 0.00 C ATOM 298 CD2 PHE A 18 26.381 4.386 2.930 1.00 0.00 C ATOM 299 CE1 PHE A 18 26.836 5.722 0.509 1.00 0.00 C ATOM 300 CE2 PHE A 18 25.490 5.378 2.499 1.00 0.00 C ATOM 301 CZ PHE A 18 25.719 6.045 1.289 1.00 0.00 C ATOM 0 H PHE A 18 27.097 1.850 0.857 1.00 0.00 H new ATOM 0 HA PHE A 18 29.772 2.938 0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.929 2.268 3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.243 3.428 3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.588 4.483 0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 18 26.206 3.871 3.863 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.010 6.237 -0.424 1.00 0.00 H new ATOM 0 HE2 PHE A 18 24.628 5.628 3.099 1.00 0.00 H new ATOM 0 HZ PHE A 18 25.033 6.810 0.957 1.00 0.00 H new ATOM 311 N LYS A 19 29.235 -0.132 1.764 1.00 0.00 N ATOM 312 CA LYS A 19 29.874 -1.369 2.180 1.00 0.00 C ATOM 313 C LYS A 19 30.455 -2.097 0.974 1.00 0.00 C ATOM 314 O LYS A 19 31.560 -2.631 1.044 1.00 0.00 O ATOM 315 CB LYS A 19 28.860 -2.265 2.893 1.00 0.00 C ATOM 316 CG LYS A 19 28.268 -1.517 4.096 1.00 0.00 C ATOM 317 CD LYS A 19 29.344 -1.286 5.167 1.00 0.00 C ATOM 318 CE LYS A 19 29.804 -2.628 5.751 1.00 0.00 C ATOM 319 NZ LYS A 19 28.617 -3.470 6.086 1.00 0.00 N1+ ATOM 0 H LYS A 19 28.299 -0.247 1.374 1.00 0.00 H new ATOM 0 HA LYS A 19 30.685 -1.130 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 19 28.066 -2.552 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.342 -3.184 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.858 -0.561 3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.443 -2.091 4.518 1.00 0.00 H new ATOM 0 HD2 LYS A 19 30.194 -0.760 4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.948 -0.652 5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 19 30.439 -3.148 5.034 1.00 0.00 H new ATOM 0 HE3 LYS A 19 30.405 -2.459 6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.885 -4.181 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.861 -2.867 6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.277 -3.949 5.227 1.00 0.00 H new HETATM 333 N NH2 A 20 29.777 -2.145 -0.133 1.00 0.00 N TER 336 NH2 A 20