USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 1 LYS N :NH3+ 165:sc= -2.69! (180deg=-4.08!) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.123) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.255) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -1.52! C(o=-1.5!,f=-4.3!) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0967 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.265 2.492 3.595 1.00 0.00 N ATOM 2 CA LYS A 1 -14.599 2.728 2.970 1.00 0.00 C ATOM 3 C LYS A 1 -14.453 2.890 1.453 1.00 0.00 C ATOM 4 O LYS A 1 -15.216 3.592 0.818 1.00 0.00 O ATOM 5 CB LYS A 1 -15.117 4.022 3.605 1.00 0.00 C ATOM 6 CG LYS A 1 -14.227 5.196 3.188 1.00 0.00 C ATOM 7 CD LYS A 1 -13.031 5.293 4.137 1.00 0.00 C ATOM 8 CE LYS A 1 -13.159 6.553 4.999 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.304 6.286 5.918 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.333 2.636 4.623 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.958 1.517 3.401 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.573 3.158 3.197 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.283 1.896 3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.145 4.205 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.125 3.927 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.881 5.058 2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.798 6.124 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.986 4.409 4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.103 5.323 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.242 6.742 5.557 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.345 7.433 4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.284 6.967 6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.198 6.385 5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.228 5.320 6.295 1.00 0.00 H new ATOM 25 N TRP A 2 -13.480 2.245 0.868 1.00 0.00 N ATOM 26 CA TRP A 2 -13.290 2.363 -0.608 1.00 0.00 C ATOM 27 C TRP A 2 -12.784 1.043 -1.193 1.00 0.00 C ATOM 28 O TRP A 2 -12.810 0.013 -0.549 1.00 0.00 O ATOM 29 CB TRP A 2 -12.240 3.460 -0.790 1.00 0.00 C ATOM 30 CG TRP A 2 -12.540 4.235 -2.035 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.705 4.875 -2.287 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.688 4.461 -3.197 1.00 0.00 C ATOM 33 NE1 TRP A 2 -13.622 5.481 -3.528 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.400 5.254 -4.128 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.382 4.059 -3.531 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.837 5.636 -5.347 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.812 4.442 -4.758 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.539 5.229 -5.664 1.00 0.00 C ATOM 0 H TRP A 2 -12.810 1.643 1.346 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.223 2.599 -1.119 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.239 4.125 0.074 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.245 3.019 -0.854 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.560 4.908 -1.628 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.373 6.029 -3.948 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.814 3.453 -2.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.401 6.242 -6.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.808 4.128 -5.005 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.096 5.520 -6.605 1.00 0.00 H new ATOM 49 N LYS A 3 -12.324 1.072 -2.413 1.00 0.00 N ATOM 50 CA LYS A 3 -11.813 -0.175 -3.051 1.00 0.00 C ATOM 51 C LYS A 3 -10.350 -0.408 -2.663 1.00 0.00 C ATOM 52 O LYS A 3 -9.680 -1.255 -3.219 1.00 0.00 O ATOM 53 CB LYS A 3 -11.929 0.073 -4.557 1.00 0.00 C ATOM 54 CG LYS A 3 -13.389 -0.066 -4.991 1.00 0.00 C ATOM 55 CD LYS A 3 -13.449 -0.628 -6.414 1.00 0.00 C ATOM 56 CE LYS A 3 -13.635 0.521 -7.409 1.00 0.00 C ATOM 57 NZ LYS A 3 -15.107 0.633 -7.598 1.00 0.00 N ATOM 0 H LYS A 3 -12.280 1.907 -2.997 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.372 -1.056 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.560 1.069 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.308 -0.639 -5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.922 -0.725 -4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.885 0.904 -4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.533 -1.174 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.273 -1.337 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.215 1.450 -7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.131 0.312 -8.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.314 1.401 -8.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.478 -0.263 -7.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.560 0.840 -6.685 1.00 0.00 H new ATOM 71 N LEU A 4 -9.846 0.342 -1.719 1.00 0.00 N ATOM 72 CA LEU A 4 -8.423 0.163 -1.305 1.00 0.00 C ATOM 73 C LEU A 4 -8.307 -0.940 -0.256 1.00 0.00 C ATOM 74 O LEU A 4 -7.363 -1.704 -0.240 1.00 0.00 O ATOM 75 CB LEU A 4 -8.001 1.521 -0.727 1.00 0.00 C ATOM 76 CG LEU A 4 -6.826 1.340 0.242 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.688 0.598 -0.460 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.329 2.711 0.704 1.00 0.00 C ATOM 0 H LEU A 4 -10.356 1.069 -1.218 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.786 -0.136 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.716 2.196 -1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.842 1.981 -0.209 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.157 0.762 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.855 0.471 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.039 -0.380 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.357 1.173 -1.325 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.494 2.582 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.001 3.289 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.137 3.240 1.209 1.00 0.00 H new ATOM 90 N PHE A 5 -9.259 -1.021 0.618 1.00 0.00 N ATOM 91 CA PHE A 5 -9.214 -2.068 1.675 1.00 0.00 C ATOM 92 C PHE A 5 -9.130 -3.443 1.029 1.00 0.00 C ATOM 93 O PHE A 5 -8.639 -4.392 1.608 1.00 0.00 O ATOM 94 CB PHE A 5 -10.521 -1.904 2.444 1.00 0.00 C ATOM 95 CG PHE A 5 -10.247 -1.227 3.766 1.00 0.00 C ATOM 96 CD1 PHE A 5 -10.263 0.171 3.849 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.978 -1.993 4.907 1.00 0.00 C ATOM 98 CE1 PHE A 5 -10.010 0.803 5.073 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.724 -1.361 6.131 1.00 0.00 C ATOM 100 CZ PHE A 5 -9.740 0.037 6.214 1.00 0.00 C ATOM 0 H PHE A 5 -10.073 -0.407 0.650 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.349 -1.972 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.227 -1.313 1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.982 -2.878 2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.470 0.762 2.969 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.966 -3.071 4.843 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.023 1.881 5.137 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.516 -1.952 7.011 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.544 0.524 7.158 1.00 0.00 H new ATOM 110 N LYS A 6 -9.593 -3.545 -0.175 1.00 0.00 N ATOM 111 CA LYS A 6 -9.532 -4.849 -0.890 1.00 0.00 C ATOM 112 C LYS A 6 -8.072 -5.198 -1.195 1.00 0.00 C ATOM 113 O LYS A 6 -7.757 -6.287 -1.632 1.00 0.00 O ATOM 114 CB LYS A 6 -10.326 -4.636 -2.182 1.00 0.00 C ATOM 115 CG LYS A 6 -11.765 -4.238 -1.837 1.00 0.00 C ATOM 116 CD LYS A 6 -12.728 -5.326 -2.318 1.00 0.00 C ATOM 117 CE LYS A 6 -13.611 -5.782 -1.153 1.00 0.00 C ATOM 118 NZ LYS A 6 -14.495 -4.619 -0.858 1.00 0.00 N ATOM 0 H LYS A 6 -10.015 -2.781 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.943 -5.671 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.857 -3.859 -2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.323 -5.548 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.866 -4.098 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.012 -3.286 -2.307 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.348 -4.944 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.167 -6.172 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.194 -6.663 -1.422 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.010 -6.051 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.322 -4.940 -0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.969 -3.915 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.812 -4.189 -1.750 1.00 0.00 H new ATOM 132 N LYS A 7 -7.180 -4.274 -0.954 1.00 0.00 N ATOM 133 CA LYS A 7 -5.733 -4.527 -1.211 1.00 0.00 C ATOM 134 C LYS A 7 -4.885 -3.528 -0.417 1.00 0.00 C ATOM 135 O LYS A 7 -3.993 -2.896 -0.947 1.00 0.00 O ATOM 136 CB LYS A 7 -5.549 -4.310 -2.714 1.00 0.00 C ATOM 137 CG LYS A 7 -4.453 -5.245 -3.236 1.00 0.00 C ATOM 138 CD LYS A 7 -3.832 -4.647 -4.501 1.00 0.00 C ATOM 139 CE LYS A 7 -3.782 -5.710 -5.601 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.587 -5.141 -6.717 1.00 0.00 N ATOM 0 H LYS A 7 -7.395 -3.347 -0.587 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.425 -5.528 -0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.486 -4.503 -3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.281 -3.272 -2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.687 -5.386 -2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.871 -6.228 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.417 -3.790 -4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.827 -4.283 -4.288 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.757 -5.908 -5.914 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.198 -6.656 -5.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.601 -5.812 -7.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.560 -4.969 -6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.163 -4.244 -7.029 1.00 0.00 H new ATOM 154 N ILE A 8 -5.158 -3.382 0.852 1.00 0.00 N ATOM 155 CA ILE A 8 -4.373 -2.427 1.684 1.00 0.00 C ATOM 156 C ILE A 8 -2.885 -2.593 1.392 1.00 0.00 C ATOM 157 O ILE A 8 -2.102 -1.675 1.537 1.00 0.00 O ATOM 158 CB ILE A 8 -4.683 -2.819 3.128 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.108 -2.394 3.473 1.00 0.00 C ATOM 160 CG2 ILE A 8 -3.698 -2.128 4.073 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.639 -3.270 4.609 1.00 0.00 C ATOM 0 H ILE A 8 -5.893 -3.885 1.349 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.627 -1.386 1.482 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.588 -3.899 3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.125 -1.345 3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.749 -2.488 2.597 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.922 -2.410 5.102 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.681 -2.434 3.826 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.788 -1.047 3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.657 -2.968 4.856 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.637 -4.314 4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.002 -3.154 5.486 1.00 0.00 H new ATOM 173 N GLY A 9 -2.493 -3.763 0.976 1.00 0.00 N ATOM 174 CA GLY A 9 -1.055 -4.000 0.664 1.00 0.00 C ATOM 175 C GLY A 9 -0.653 -3.149 -0.542 1.00 0.00 C ATOM 176 O GLY A 9 -0.440 -3.654 -1.627 1.00 0.00 O ATOM 0 H GLY A 9 -3.105 -4.567 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.437 -3.746 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.886 -5.056 0.451 1.00 0.00 H new ATOM 180 N ILE A 10 -0.561 -1.858 -0.365 1.00 0.00 N ATOM 181 CA ILE A 10 -0.189 -0.973 -1.504 1.00 0.00 C ATOM 182 C ILE A 10 0.333 0.368 -0.997 1.00 0.00 C ATOM 183 O ILE A 10 1.307 0.901 -1.491 1.00 0.00 O ATOM 184 CB ILE A 10 -1.491 -0.776 -2.266 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.277 0.236 -3.395 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.554 -0.249 -1.301 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.783 -0.488 -4.649 1.00 0.00 C ATOM 0 H ILE A 10 -0.728 -1.379 0.520 1.00 0.00 H new ATOM 0 HA ILE A 10 0.601 -1.402 -2.121 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.816 -1.725 -2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.209 0.759 -3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.551 0.989 -3.089 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.492 -0.104 -1.837 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.703 -0.969 -0.496 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.225 0.702 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.632 0.235 -5.451 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.159 -0.991 -4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.524 -1.224 -4.960 1.00 0.00 H new ATOM 199 N GLY A 11 -0.314 0.911 -0.016 1.00 0.00 N ATOM 200 CA GLY A 11 0.128 2.220 0.538 1.00 0.00 C ATOM 201 C GLY A 11 1.491 2.050 1.183 1.00 0.00 C ATOM 202 O GLY A 11 2.406 2.816 0.956 1.00 0.00 O ATOM 0 H GLY A 11 -1.136 0.506 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.177 2.967 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.593 2.581 1.271 1.00 0.00 H new ATOM 206 N LYS A 12 1.631 1.036 1.973 1.00 0.00 N ATOM 207 CA LYS A 12 2.942 0.783 2.634 1.00 0.00 C ATOM 208 C LYS A 12 3.843 -0.016 1.692 1.00 0.00 C ATOM 209 O LYS A 12 5.010 -0.227 1.958 1.00 0.00 O ATOM 210 CB LYS A 12 2.622 -0.017 3.900 1.00 0.00 C ATOM 211 CG LYS A 12 2.004 -1.363 3.519 1.00 0.00 C ATOM 212 CD LYS A 12 1.984 -2.283 4.742 1.00 0.00 C ATOM 213 CE LYS A 12 1.385 -3.635 4.350 1.00 0.00 C ATOM 214 NZ LYS A 12 0.021 -3.643 4.951 1.00 0.00 N ATOM 0 H LYS A 12 0.896 0.365 2.195 1.00 0.00 H new ATOM 0 HA LYS A 12 3.468 1.705 2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.531 -0.175 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.933 0.544 4.532 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.991 -1.217 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.577 -1.823 2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.995 -2.418 5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.397 -1.831 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.339 -3.747 3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.989 -4.459 4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.453 -4.541 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.096 -3.542 5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.533 -2.852 4.565 1.00 0.00 H new ATOM 228 N PHE A 13 3.310 -0.447 0.579 1.00 0.00 N ATOM 229 CA PHE A 13 4.136 -1.212 -0.393 1.00 0.00 C ATOM 230 C PHE A 13 5.066 -0.253 -1.118 1.00 0.00 C ATOM 231 O PHE A 13 6.166 -0.598 -1.503 1.00 0.00 O ATOM 232 CB PHE A 13 3.136 -1.837 -1.367 1.00 0.00 C ATOM 233 CG PHE A 13 2.928 -3.292 -1.021 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.681 -3.670 0.304 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.977 -4.265 -2.028 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.484 -5.019 0.623 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.781 -5.614 -1.708 1.00 0.00 C ATOM 238 CZ PHE A 13 2.534 -5.991 -0.383 1.00 0.00 C ATOM 0 H PHE A 13 2.339 -0.301 0.304 1.00 0.00 H new ATOM 0 HA PHE A 13 4.754 -1.974 0.083 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.187 -1.303 -1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.504 -1.745 -2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.642 -2.921 1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.166 -3.975 -3.051 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.293 -5.310 1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.820 -6.364 -2.484 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.382 -7.032 -0.137 1.00 0.00 H new ATOM 248 N LEU A 14 4.633 0.959 -1.278 1.00 0.00 N ATOM 249 CA LEU A 14 5.489 1.973 -1.950 1.00 0.00 C ATOM 250 C LEU A 14 6.481 2.504 -0.939 1.00 0.00 C ATOM 251 O LEU A 14 7.624 2.783 -1.246 1.00 0.00 O ATOM 252 CB LEU A 14 4.528 3.060 -2.437 1.00 0.00 C ATOM 253 CG LEU A 14 4.295 2.909 -3.949 1.00 0.00 C ATOM 254 CD1 LEU A 14 4.339 1.428 -4.348 1.00 0.00 C ATOM 255 CD2 LEU A 14 2.924 3.487 -4.308 1.00 0.00 C ATOM 0 H LEU A 14 3.720 1.296 -0.972 1.00 0.00 H new ATOM 0 HA LEU A 14 6.061 1.576 -2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.580 2.985 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.939 4.046 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 14 5.079 3.445 -4.485 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.173 1.335 -5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.314 1.012 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.562 0.884 -3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.754 3.382 -5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.148 2.949 -3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.892 4.542 -4.037 1.00 0.00 H new ATOM 267 N HIS A 15 6.064 2.586 0.281 1.00 0.00 N ATOM 268 CA HIS A 15 6.991 3.030 1.345 1.00 0.00 C ATOM 269 C HIS A 15 8.021 1.929 1.522 1.00 0.00 C ATOM 270 O HIS A 15 9.132 2.152 1.959 1.00 0.00 O ATOM 271 CB HIS A 15 6.121 3.205 2.590 1.00 0.00 C ATOM 272 CG HIS A 15 6.993 3.407 3.794 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.331 3.749 3.688 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.729 3.327 5.137 1.00 0.00 C ATOM 275 CE1 HIS A 15 8.819 3.863 4.937 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.883 3.615 5.859 1.00 0.00 N ATOM 0 H HIS A 15 5.118 2.364 0.591 1.00 0.00 H new ATOM 0 HA HIS A 15 7.518 3.959 1.129 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.456 4.060 2.463 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.489 2.328 2.730 1.00 0.00 H new ATOM 0 HD1 HIS A 15 8.851 3.889 2.822 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.771 3.078 5.569 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.842 4.123 5.167 1.00 0.00 H new ATOM 284 N SER A 16 7.663 0.743 1.121 1.00 0.00 N ATOM 285 CA SER A 16 8.618 -0.383 1.192 1.00 0.00 C ATOM 286 C SER A 16 9.468 -0.328 -0.065 1.00 0.00 C ATOM 287 O SER A 16 10.649 -0.608 -0.052 1.00 0.00 O ATOM 288 CB SER A 16 7.762 -1.649 1.226 1.00 0.00 C ATOM 289 OG SER A 16 8.552 -2.760 0.822 1.00 0.00 O ATOM 0 H SER A 16 6.744 0.509 0.746 1.00 0.00 H new ATOM 0 HA SER A 16 9.276 -0.352 2.061 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.372 -1.811 2.231 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.903 -1.539 0.564 1.00 0.00 H new ATOM 0 HG SER A 16 8.007 -3.574 0.844 1.00 0.00 H new ATOM 295 N ALA A 17 8.866 0.077 -1.147 1.00 0.00 N ATOM 296 CA ALA A 17 9.626 0.204 -2.415 1.00 0.00 C ATOM 297 C ALA A 17 10.690 1.278 -2.233 1.00 0.00 C ATOM 298 O ALA A 17 11.718 1.277 -2.880 1.00 0.00 O ATOM 299 CB ALA A 17 8.594 0.620 -3.465 1.00 0.00 C ATOM 0 H ALA A 17 7.878 0.325 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 17 10.130 -0.716 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.084 0.734 -4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.821 -0.145 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.141 1.568 -3.174 1.00 0.00 H new ATOM 305 N LYS A 18 10.450 2.182 -1.327 1.00 0.00 N ATOM 306 CA LYS A 18 11.447 3.253 -1.061 1.00 0.00 C ATOM 307 C LYS A 18 12.687 2.617 -0.445 1.00 0.00 C ATOM 308 O LYS A 18 13.781 3.139 -0.522 1.00 0.00 O ATOM 309 CB LYS A 18 10.758 4.201 -0.071 1.00 0.00 C ATOM 310 CG LYS A 18 11.806 4.972 0.737 1.00 0.00 C ATOM 311 CD LYS A 18 11.363 6.428 0.893 1.00 0.00 C ATOM 312 CE LYS A 18 10.819 6.647 2.306 1.00 0.00 C ATOM 313 NZ LYS A 18 11.781 7.587 2.947 1.00 0.00 N ATOM 0 H LYS A 18 9.605 2.225 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 18 11.762 3.788 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.117 4.899 -0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.115 3.633 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.934 4.513 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.773 4.927 0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.203 7.097 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.597 6.667 0.156 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.813 7.067 2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.759 5.708 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.475 7.786 3.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.728 7.158 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.812 8.475 2.406 1.00 0.00 H new ATOM 327 N LYS A 19 12.511 1.481 0.158 1.00 0.00 N ATOM 328 CA LYS A 19 13.668 0.776 0.780 1.00 0.00 C ATOM 329 C LYS A 19 14.482 0.061 -0.295 1.00 0.00 C ATOM 330 O LYS A 19 15.694 -0.002 -0.239 1.00 0.00 O ATOM 331 CB LYS A 19 13.051 -0.232 1.750 1.00 0.00 C ATOM 332 CG LYS A 19 12.008 0.469 2.624 1.00 0.00 C ATOM 333 CD LYS A 19 12.254 0.121 4.094 1.00 0.00 C ATOM 334 CE LYS A 19 11.239 -0.934 4.546 1.00 0.00 C ATOM 335 NZ LYS A 19 10.826 -0.519 5.917 1.00 0.00 N ATOM 0 H LYS A 19 11.614 1.005 0.250 1.00 0.00 H new ATOM 0 HA LYS A 19 14.345 1.462 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.587 -1.048 1.196 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.828 -0.672 2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.064 1.548 2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.005 0.160 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.269 -0.255 4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.164 1.015 4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.383 -0.971 3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.683 -1.930 4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.131 -1.196 6.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.659 -0.499 6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.400 0.429 5.879 1.00 0.00 H new ATOM 349 N PHE A 20 13.817 -0.469 -1.275 1.00 0.00 N ATOM 350 CA PHE A 20 14.532 -1.182 -2.376 1.00 0.00 C ATOM 351 C PHE A 20 14.530 -0.326 -3.646 1.00 0.00 C ATOM 352 O PHE A 20 14.333 0.871 -3.589 1.00 0.00 O ATOM 353 CB PHE A 20 13.745 -2.476 -2.609 1.00 0.00 C ATOM 354 CG PHE A 20 13.366 -3.088 -1.284 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.254 -3.948 -0.629 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.125 -2.794 -0.711 1.00 0.00 C ATOM 357 CE1 PHE A 20 13.899 -4.516 0.600 1.00 0.00 C ATOM 358 CE2 PHE A 20 11.769 -3.360 0.518 1.00 0.00 C ATOM 359 CZ PHE A 20 12.657 -4.221 1.174 1.00 0.00 C ATOM 0 H PHE A 20 12.802 -0.442 -1.367 1.00 0.00 H new ATOM 0 HA PHE A 20 15.572 -1.383 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.849 -2.267 -3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.346 -3.179 -3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.213 -4.174 -1.071 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.441 -2.129 -1.217 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.583 -5.182 1.105 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.810 -3.133 0.960 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.384 -4.658 2.123 1.00 0.00 H new HETATM 369 N NH2 A 21 14.733 -0.898 -4.802 1.00 0.00 N TER 372 NH2 A 21