USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 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+ 157:sc= -0.331 (180deg=-1.44!) USER MOD Single : A 5 ASN : amide:sc= -7.81! C(o=-7.8!,f=-11!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 140:sc= -0.469 (180deg=-1.74!) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -0.266 (180deg=-0.974) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.665 2.999 -2.970 1.00 0.00 N ATOM 2 CA PRO A 1 2.883 1.558 -3.256 1.00 0.00 C ATOM 3 C PRO A 1 4.129 1.056 -2.528 1.00 0.00 C ATOM 4 O PRO A 1 4.121 -0.033 -1.949 1.00 0.00 O ATOM 5 CB PRO A 1 3.042 1.416 -4.762 1.00 0.00 C ATOM 6 CG PRO A 1 2.308 2.591 -5.315 1.00 0.00 C ATOM 7 CD PRO A 1 2.394 3.707 -4.259 1.00 0.00 C ATOM 0 H2 PRO A 1 3.486 3.397 -2.513 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.880 3.118 -2.329 1.00 0.00 H new ATOM 0 HA PRO A 1 2.041 0.961 -2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.092 1.427 -5.055 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.621 0.477 -5.121 1.00 0.00 H new ATOM 0 HG2 PRO A 1 2.751 2.915 -6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 1 1.269 2.335 -5.523 1.00 0.00 H new ATOM 0 HD2 PRO A 1 3.189 4.414 -4.496 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.466 4.276 -4.209 1.00 0.00 H new ATOM 17 N LYS A 2 5.193 1.847 -2.553 1.00 0.00 N ATOM 18 CA LYS A 2 6.426 1.466 -1.876 1.00 0.00 C ATOM 19 C LYS A 2 6.238 1.638 -0.373 1.00 0.00 C ATOM 20 O LYS A 2 6.254 2.759 0.134 1.00 0.00 O ATOM 21 CB LYS A 2 7.591 2.340 -2.357 1.00 0.00 C ATOM 22 CG LYS A 2 8.173 1.767 -3.654 1.00 0.00 C ATOM 23 CD LYS A 2 7.116 1.797 -4.766 1.00 0.00 C ATOM 24 CE LYS A 2 7.805 1.858 -6.134 1.00 0.00 C ATOM 25 NZ LYS A 2 9.124 1.164 -6.067 1.00 0.00 N1+ ATOM 0 H LYS A 2 5.229 2.748 -3.030 1.00 0.00 H new ATOM 0 HA LYS A 2 6.657 0.426 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.247 3.361 -2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.364 2.385 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.046 2.345 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.510 0.743 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.485 0.910 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.464 2.661 -4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.175 1.389 -6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.945 2.896 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.406 0.862 -7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.839 1.814 -5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.047 0.331 -5.449 1.00 0.00 H new ATOM 39 N ILE A 3 6.029 0.528 0.325 1.00 0.00 N ATOM 40 CA ILE A 3 5.808 0.581 1.767 1.00 0.00 C ATOM 41 C ILE A 3 7.126 0.698 2.537 1.00 0.00 C ATOM 42 O ILE A 3 8.178 0.965 1.954 1.00 0.00 O ATOM 43 CB ILE A 3 5.001 -0.642 2.238 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.576 -1.932 1.633 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.536 -0.480 1.814 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.017 -2.161 0.222 1.00 0.00 C ATOM 0 H ILE A 3 6.008 -0.409 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 3 5.227 1.479 1.980 1.00 0.00 H new ATOM 0 HB ILE A 3 5.064 -0.709 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.663 -1.869 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.329 -2.781 2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.963 -1.345 2.147 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.124 0.423 2.265 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.478 -0.402 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.435 -3.079 -0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.931 -2.247 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.287 -1.320 -0.417 1.00 0.00 H new ATOM 58 N LEU A 4 7.045 0.523 3.855 1.00 0.00 N ATOM 59 CA LEU A 4 8.209 0.654 4.741 1.00 0.00 C ATOM 60 C LEU A 4 9.396 -0.196 4.301 1.00 0.00 C ATOM 61 O LEU A 4 10.533 0.285 4.277 1.00 0.00 O ATOM 62 CB LEU A 4 7.813 0.223 6.155 1.00 0.00 C ATOM 63 CG LEU A 4 6.567 -0.675 6.102 1.00 0.00 C ATOM 64 CD1 LEU A 4 6.611 -1.669 7.262 1.00 0.00 C ATOM 65 CD2 LEU A 4 5.303 0.186 6.218 1.00 0.00 C ATOM 0 H LEU A 4 6.179 0.288 4.340 1.00 0.00 H new ATOM 0 HA LEU A 4 8.516 1.699 4.705 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.638 -0.313 6.625 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.613 1.101 6.769 1.00 0.00 H new ATOM 0 HG LEU A 4 6.550 -1.215 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.728 -2.308 7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.507 -2.284 7.180 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.629 -1.125 8.207 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.422 -0.454 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.317 0.728 7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.270 0.897 5.393 1.00 0.00 H new ATOM 77 N ASN A 5 9.146 -1.450 3.958 1.00 0.00 N ATOM 78 CA ASN A 5 10.240 -2.321 3.530 1.00 0.00 C ATOM 79 C ASN A 5 10.933 -1.711 2.322 1.00 0.00 C ATOM 80 O ASN A 5 12.164 -1.692 2.240 1.00 0.00 O ATOM 81 CB ASN A 5 9.738 -3.731 3.191 1.00 0.00 C ATOM 82 CG ASN A 5 8.433 -3.669 2.411 1.00 0.00 C ATOM 83 OD1 ASN A 5 8.436 -3.453 1.203 1.00 0.00 O ATOM 84 ND2 ASN A 5 7.309 -3.840 3.027 1.00 0.00 N ATOM 0 H ASN A 5 8.223 -1.883 3.965 1.00 0.00 H new ATOM 0 HA ASN A 5 10.947 -2.410 4.355 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.491 -4.259 2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.591 -4.300 4.109 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.432 -3.795 2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.300 -4.020 4.031 1.00 0.00 H new ATOM 91 N LYS A 6 10.142 -1.201 1.388 1.00 0.00 N ATOM 92 CA LYS A 6 10.687 -0.580 0.190 1.00 0.00 C ATOM 93 C LYS A 6 11.595 0.583 0.551 1.00 0.00 C ATOM 94 O LYS A 6 12.708 0.681 0.036 1.00 0.00 O ATOM 95 CB LYS A 6 9.550 -0.088 -0.702 1.00 0.00 C ATOM 96 CG LYS A 6 8.555 -1.239 -0.941 1.00 0.00 C ATOM 97 CD LYS A 6 9.314 -2.559 -1.154 1.00 0.00 C ATOM 98 CE LYS A 6 10.191 -2.479 -2.410 1.00 0.00 C ATOM 99 NZ LYS A 6 9.449 -3.039 -3.570 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.123 -1.205 1.437 1.00 0.00 H new ATOM 0 HA LYS A 6 11.274 -1.325 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.043 0.755 -0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.947 0.268 -1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.882 -1.331 -0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.937 -1.021 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.934 -2.773 -0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.605 -3.381 -1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.468 -1.443 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.117 -3.033 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.044 -2.985 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.206 -4.032 -3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.577 -2.492 -3.721 1.00 0.00 H new ATOM 113 N ILE A 7 11.133 1.451 1.445 1.00 0.00 N ATOM 114 CA ILE A 7 11.960 2.582 1.850 1.00 0.00 C ATOM 115 C ILE A 7 13.275 2.040 2.381 1.00 0.00 C ATOM 116 O ILE A 7 14.350 2.538 2.058 1.00 0.00 O ATOM 117 CB ILE A 7 11.274 3.427 2.934 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.754 3.295 2.854 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.639 4.901 2.753 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.263 3.632 1.440 1.00 0.00 C ATOM 0 H ILE A 7 10.218 1.398 1.892 1.00 0.00 H new ATOM 0 HA ILE A 7 12.124 3.228 0.987 1.00 0.00 H new ATOM 0 HB ILE A 7 11.616 3.065 3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.456 2.280 3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.286 3.962 3.577 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.149 5.495 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.719 5.021 2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.309 5.240 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.178 3.534 1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.544 4.655 1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.717 2.947 0.724 1.00 0.00 H new ATOM 132 N LEU A 8 13.175 0.977 3.159 1.00 0.00 N ATOM 133 CA LEU A 8 14.364 0.334 3.698 1.00 0.00 C ATOM 134 C LEU A 8 15.218 -0.135 2.535 1.00 0.00 C ATOM 135 O LEU A 8 16.438 0.035 2.525 1.00 0.00 O ATOM 136 CB LEU A 8 13.981 -0.865 4.576 1.00 0.00 C ATOM 137 CG LEU A 8 14.305 -0.573 6.042 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.777 -0.177 6.187 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.418 0.566 6.535 1.00 0.00 C ATOM 0 H LEU A 8 12.293 0.543 3.431 1.00 0.00 H new ATOM 0 HA LEU A 8 14.915 1.043 4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.918 -1.080 4.467 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.521 -1.753 4.247 1.00 0.00 H new ATOM 0 HG LEU A 8 14.120 -1.468 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.997 0.029 7.235 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.409 -0.993 5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.974 0.715 5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.645 0.778 7.580 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.603 1.457 5.935 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.371 0.278 6.443 1.00 0.00 H new ATOM 151 N GLY A 9 14.551 -0.696 1.539 1.00 0.00 N ATOM 152 CA GLY A 9 15.233 -1.164 0.345 1.00 0.00 C ATOM 153 C GLY A 9 16.029 -0.027 -0.281 1.00 0.00 C ATOM 154 O GLY A 9 17.088 -0.254 -0.864 1.00 0.00 O ATOM 0 H GLY A 9 13.541 -0.838 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.899 -1.989 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.507 -1.548 -0.372 1.00 0.00 H new ATOM 158 N LYS A 10 15.525 1.196 -0.146 1.00 0.00 N ATOM 159 CA LYS A 10 16.223 2.354 -0.694 1.00 0.00 C ATOM 160 C LYS A 10 17.536 2.555 0.051 1.00 0.00 C ATOM 161 O LYS A 10 18.571 2.844 -0.553 1.00 0.00 O ATOM 162 CB LYS A 10 15.366 3.621 -0.558 1.00 0.00 C ATOM 163 CG LYS A 10 13.989 3.405 -1.201 1.00 0.00 C ATOM 164 CD LYS A 10 14.138 3.220 -2.718 1.00 0.00 C ATOM 165 CE LYS A 10 12.854 3.658 -3.428 1.00 0.00 C ATOM 166 NZ LYS A 10 12.501 5.041 -3.013 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.649 1.409 0.331 1.00 0.00 H new ATOM 0 HA LYS A 10 16.416 2.173 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.247 3.876 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.870 4.462 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.509 2.529 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.344 4.258 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.982 3.805 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.351 2.176 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.992 3.616 -4.508 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.040 2.975 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.156 5.573 -3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.757 5.006 -2.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.343 5.512 -2.624 1.00 0.00 H new ATOM 180 N ILE A 11 17.482 2.395 1.368 1.00 0.00 N ATOM 181 CA ILE A 11 18.666 2.553 2.197 1.00 0.00 C ATOM 182 C ILE A 11 19.720 1.524 1.802 1.00 0.00 C ATOM 183 O ILE A 11 20.914 1.833 1.759 1.00 0.00 O ATOM 184 CB ILE A 11 18.300 2.387 3.675 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.934 3.032 3.950 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.356 3.075 4.544 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.906 4.447 3.361 1.00 0.00 C ATOM 0 H ILE A 11 16.633 2.157 1.881 1.00 0.00 H new ATOM 0 HA ILE A 11 19.072 3.553 2.045 1.00 0.00 H new ATOM 0 HB ILE A 11 18.257 1.324 3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.140 2.428 3.510 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.748 3.070 5.023 1.00 0.00 H new ATOM 0 HG21 ILE A 11 19.095 2.957 5.596 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.330 2.623 4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.395 4.136 4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.936 4.904 3.557 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.690 5.048 3.822 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.073 4.397 2.285 1.00 0.00 H new ATOM 199 N LEU A 12 19.278 0.302 1.508 1.00 0.00 N ATOM 200 CA LEU A 12 20.204 -0.747 1.110 1.00 0.00 C ATOM 201 C LEU A 12 21.122 -0.227 0.024 1.00 0.00 C ATOM 202 O LEU A 12 22.332 -0.442 0.057 1.00 0.00 O ATOM 203 CB LEU A 12 19.442 -1.970 0.589 1.00 0.00 C ATOM 204 CG LEU A 12 19.250 -2.985 1.714 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.614 -3.400 2.264 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.406 -2.365 2.833 1.00 0.00 C ATOM 0 H LEU A 12 18.298 0.020 1.538 1.00 0.00 H new ATOM 0 HA LEU A 12 20.790 -1.043 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.473 -1.664 0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.991 -2.427 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 12 18.735 -3.863 1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.477 -4.124 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.206 -3.849 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.132 -2.523 2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.272 -3.093 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.913 -1.484 3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.432 -2.077 2.437 1.00 0.00 H new ATOM 218 N ARG A 13 20.536 0.473 -0.934 1.00 0.00 N ATOM 219 CA ARG A 13 21.313 1.039 -2.027 1.00 0.00 C ATOM 220 C ARG A 13 22.440 1.904 -1.460 1.00 0.00 C ATOM 221 O ARG A 13 23.586 1.806 -1.895 1.00 0.00 O ATOM 222 CB ARG A 13 20.408 1.880 -2.940 1.00 0.00 C ATOM 223 CG ARG A 13 20.513 1.376 -4.381 1.00 0.00 C ATOM 224 CD ARG A 13 21.953 1.535 -4.871 1.00 0.00 C ATOM 225 NE ARG A 13 21.987 1.608 -6.326 1.00 0.00 N ATOM 226 CZ ARG A 13 21.561 2.687 -6.984 1.00 0.00 C ATOM 227 NH1 ARG A 13 21.627 2.715 -8.285 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 21.070 3.706 -6.324 1.00 0.00 N ATOM 0 H ARG A 13 19.535 0.662 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 13 21.745 0.230 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.375 1.820 -2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.700 2.929 -2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.212 0.330 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.834 1.936 -5.024 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.392 2.437 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.556 0.694 -4.528 1.00 0.00 H new ATOM 0 HE ARG A 13 22.346 0.813 -6.855 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.003 1.915 -8.794 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.303 3.537 -8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.013 3.675 -5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.744 4.531 -6.828 1.00 0.00 H new ATOM 242 N LEU A 14 22.120 2.721 -0.462 1.00 0.00 N ATOM 243 CA LEU A 14 23.131 3.560 0.169 1.00 0.00 C ATOM 244 C LEU A 14 24.092 2.661 0.911 1.00 0.00 C ATOM 245 O LEU A 14 25.314 2.809 0.825 1.00 0.00 O ATOM 246 CB LEU A 14 22.481 4.545 1.144 1.00 0.00 C ATOM 247 CG LEU A 14 21.753 5.637 0.360 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.406 5.112 -0.150 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.523 6.843 1.271 1.00 0.00 C ATOM 0 H LEU A 14 21.181 2.820 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 14 23.658 4.137 -0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.780 4.021 1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.240 4.990 1.788 1.00 0.00 H new ATOM 0 HG LEU A 14 22.362 5.932 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.896 5.898 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.573 4.255 -0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.790 4.809 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.004 7.624 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 14 20.918 6.543 2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.483 7.223 1.621 1.00 0.00 H new ATOM 261 N ALA A 15 23.517 1.708 1.622 1.00 0.00 N ATOM 262 CA ALA A 15 24.304 0.747 2.373 1.00 0.00 C ATOM 263 C ALA A 15 25.249 0.021 1.430 1.00 0.00 C ATOM 264 O ALA A 15 26.394 -0.270 1.776 1.00 0.00 O ATOM 265 CB ALA A 15 23.379 -0.256 3.061 1.00 0.00 C ATOM 0 H ALA A 15 22.508 1.579 1.695 1.00 0.00 H new ATOM 0 HA ALA A 15 24.885 1.269 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.975 -0.975 3.623 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.711 0.272 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.790 -0.782 2.310 1.00 0.00 H new ATOM 271 N ALA A 16 24.762 -0.253 0.230 1.00 0.00 N ATOM 272 CA ALA A 16 25.559 -0.921 -0.781 1.00 0.00 C ATOM 273 C ALA A 16 26.586 0.059 -1.323 1.00 0.00 C ATOM 274 O ALA A 16 27.746 -0.289 -1.549 1.00 0.00 O ATOM 275 CB ALA A 16 24.662 -1.422 -1.915 1.00 0.00 C ATOM 0 H ALA A 16 23.814 -0.021 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 16 26.066 -1.779 -0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.272 -1.922 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.930 -2.124 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.144 -0.577 -2.370 1.00 0.00 H new ATOM 281 N ALA A 17 26.144 1.294 -1.530 1.00 0.00 N ATOM 282 CA ALA A 17 27.024 2.332 -2.044 1.00 0.00 C ATOM 283 C ALA A 17 28.138 2.630 -1.050 1.00 0.00 C ATOM 284 O ALA A 17 29.313 2.720 -1.422 1.00 0.00 O ATOM 285 CB ALA A 17 26.231 3.612 -2.316 1.00 0.00 C ATOM 0 H ALA A 17 25.187 1.598 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 17 27.464 1.974 -2.975 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.902 4.381 -2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.453 3.409 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.773 3.960 -1.390 1.00 0.00 H new ATOM 291 N PHE A 18 27.770 2.790 0.215 1.00 0.00 N ATOM 292 CA PHE A 18 28.753 3.084 1.252 1.00 0.00 C ATOM 293 C PHE A 18 29.302 1.794 1.850 1.00 0.00 C ATOM 294 O PHE A 18 30.178 1.830 2.716 1.00 0.00 O ATOM 295 CB PHE A 18 28.117 3.924 2.367 1.00 0.00 C ATOM 296 CG PHE A 18 27.223 4.993 1.776 1.00 0.00 C ATOM 297 CD1 PHE A 18 26.133 5.465 2.513 1.00 0.00 C ATOM 298 CD2 PHE A 18 27.489 5.523 0.506 1.00 0.00 C ATOM 299 CE1 PHE A 18 25.309 6.461 1.982 1.00 0.00 C ATOM 300 CE2 PHE A 18 26.662 6.518 -0.026 1.00 0.00 C ATOM 301 CZ PHE A 18 25.572 6.989 0.715 1.00 0.00 C ATOM 0 H PHE A 18 26.808 2.722 0.546 1.00 0.00 H new ATOM 0 HA PHE A 18 29.569 3.644 0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.537 3.281 3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.896 4.386 2.973 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.928 5.060 3.493 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.334 5.163 -0.063 1.00 0.00 H new ATOM 0 HE1 PHE A 18 24.467 6.824 2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 18 26.864 6.922 -1.007 1.00 0.00 H new ATOM 0 HZ PHE A 18 24.935 7.760 0.308 1.00 0.00 H new ATOM 311 N LYS A 19 28.768 0.664 1.396 1.00 0.00 N ATOM 312 CA LYS A 19 29.184 -0.645 1.895 1.00 0.00 C ATOM 313 C LYS A 19 28.843 -0.780 3.378 1.00 0.00 C ATOM 314 O LYS A 19 28.109 -1.687 3.771 1.00 0.00 O ATOM 315 CB LYS A 19 30.689 -0.862 1.682 1.00 0.00 C ATOM 316 CG LYS A 19 31.057 -0.608 0.211 1.00 0.00 C ATOM 317 CD LYS A 19 30.357 -1.629 -0.704 1.00 0.00 C ATOM 318 CE LYS A 19 30.858 -3.050 -0.411 1.00 0.00 C ATOM 319 NZ LYS A 19 32.325 -3.024 -0.159 1.00 0.00 N1+ ATOM 0 H LYS A 19 28.043 0.628 0.680 1.00 0.00 H new ATOM 0 HA LYS A 19 28.644 -1.407 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 19 31.256 -0.191 2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 19 30.961 -1.880 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 19 30.766 0.403 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 19 32.137 -0.677 0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 19 29.278 -1.580 -0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 30.546 -1.379 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 19 30.338 -3.458 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 19 30.636 -3.705 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 32.715 -3.980 -0.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 32.782 -2.376 -0.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 32.505 -2.697 0.812 1.00 0.00 H new HETATM 333 N NH2 A 20 29.328 0.074 4.226 1.00 0.00 N TER 336 NH2 A 20