USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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+ -144:sc= -0.646 (180deg=-3.19!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00406) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 HD1:sc= -0.176 X(o=-0.18,f=-0.022) USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 7.830 -16.449 -6.985 1.00 0.00 N ATOM 2 CA LYS A 1 7.350 -16.370 -8.393 1.00 0.00 C ATOM 3 C LYS A 1 6.663 -15.023 -8.635 1.00 0.00 C ATOM 4 O LYS A 1 6.692 -14.143 -7.798 1.00 0.00 O ATOM 5 CB LYS A 1 6.345 -17.515 -8.537 1.00 0.00 C ATOM 6 CG LYS A 1 6.970 -18.820 -8.036 1.00 0.00 C ATOM 7 CD LYS A 1 7.516 -19.613 -9.224 1.00 0.00 C ATOM 8 CE LYS A 1 8.972 -19.216 -9.476 1.00 0.00 C ATOM 9 NZ LYS A 1 9.167 -19.384 -10.942 1.00 0.00 N ATOM 0 H1 LYS A 1 8.732 -16.965 -6.954 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.968 -15.488 -6.611 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.125 -16.948 -6.406 1.00 0.00 H new ATOM 0 HA LYS A 1 8.164 -16.451 -9.113 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.442 -17.292 -7.969 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.047 -17.621 -9.580 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.772 -18.604 -7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.226 -19.411 -7.502 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.449 -20.682 -9.023 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.916 -19.417 -10.112 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.160 -18.188 -9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.657 -19.848 -8.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.144 -19.130 -11.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.988 -20.374 -11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.506 -18.765 -11.453 1.00 0.00 H new ATOM 25 N LEU A 2 6.044 -14.859 -9.770 1.00 0.00 N ATOM 26 CA LEU A 2 5.351 -13.571 -10.064 1.00 0.00 C ATOM 27 C LEU A 2 4.469 -13.164 -8.880 1.00 0.00 C ATOM 28 O LEU A 2 3.316 -13.537 -8.798 1.00 0.00 O ATOM 29 CB LEU A 2 4.493 -13.863 -11.297 1.00 0.00 C ATOM 30 CG LEU A 2 3.903 -12.559 -11.833 1.00 0.00 C ATOM 31 CD1 LEU A 2 3.876 -12.604 -13.362 1.00 0.00 C ATOM 32 CD2 LEU A 2 2.477 -12.392 -11.304 1.00 0.00 C ATOM 0 H LEU A 2 5.987 -15.561 -10.508 1.00 0.00 H new ATOM 0 HA LEU A 2 6.049 -12.752 -10.235 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.097 -14.344 -12.067 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.693 -14.557 -11.039 1.00 0.00 H new ATOM 0 HG LEU A 2 4.515 -11.719 -11.504 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.455 -11.675 -13.746 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.891 -12.727 -13.740 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.262 -13.443 -13.691 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.054 -11.462 -11.685 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.865 -13.231 -11.635 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.494 -12.363 -10.215 1.00 0.00 H new ATOM 44 N LYS A 3 5.001 -12.404 -7.961 1.00 0.00 N ATOM 45 CA LYS A 3 4.189 -11.980 -6.783 1.00 0.00 C ATOM 46 C LYS A 3 4.380 -10.484 -6.513 1.00 0.00 C ATOM 47 O LYS A 3 4.927 -10.090 -5.502 1.00 0.00 O ATOM 48 CB LYS A 3 4.728 -12.807 -5.616 1.00 0.00 C ATOM 49 CG LYS A 3 6.198 -12.453 -5.381 1.00 0.00 C ATOM 50 CD LYS A 3 6.422 -12.154 -3.898 1.00 0.00 C ATOM 51 CE LYS A 3 7.086 -13.363 -3.229 1.00 0.00 C ATOM 52 NZ LYS A 3 8.200 -12.801 -2.410 1.00 0.00 N ATOM 0 H LYS A 3 5.961 -12.059 -7.974 1.00 0.00 H new ATOM 0 HA LYS A 3 3.122 -12.138 -6.940 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.146 -12.609 -4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.628 -13.871 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.836 -13.278 -5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.475 -11.588 -5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.051 -11.271 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.471 -11.933 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.376 -13.906 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.461 -14.066 -3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.708 -13.575 -1.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.857 -12.281 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.812 -12.154 -1.694 1.00 0.00 H new ATOM 66 N LEU A 4 3.933 -9.647 -7.410 1.00 0.00 N ATOM 67 CA LEU A 4 4.087 -8.178 -7.208 1.00 0.00 C ATOM 68 C LEU A 4 2.852 -7.615 -6.494 1.00 0.00 C ATOM 69 O LEU A 4 2.669 -6.418 -6.399 1.00 0.00 O ATOM 70 CB LEU A 4 4.206 -7.602 -8.623 1.00 0.00 C ATOM 71 CG LEU A 4 4.533 -6.107 -8.557 1.00 0.00 C ATOM 72 CD1 LEU A 4 5.924 -5.910 -7.951 1.00 0.00 C ATOM 73 CD2 LEU A 4 4.506 -5.522 -9.971 1.00 0.00 C ATOM 0 H LEU A 4 3.467 -9.918 -8.276 1.00 0.00 H new ATOM 0 HA LEU A 4 4.950 -7.926 -6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.985 -8.129 -9.174 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.273 -7.755 -9.166 1.00 0.00 H new ATOM 0 HG LEU A 4 3.795 -5.601 -7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.154 -4.845 -7.905 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.945 -6.329 -6.945 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.665 -6.415 -8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.738 -4.458 -9.929 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.246 -6.031 -10.589 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.515 -5.660 -10.403 1.00 0.00 H new ATOM 85 N PHE A 5 2.000 -8.469 -5.993 1.00 0.00 N ATOM 86 CA PHE A 5 0.779 -7.974 -5.293 1.00 0.00 C ATOM 87 C PHE A 5 0.756 -8.454 -3.843 1.00 0.00 C ATOM 88 O PHE A 5 0.554 -7.687 -2.922 1.00 0.00 O ATOM 89 CB PHE A 5 -0.395 -8.565 -6.074 1.00 0.00 C ATOM 90 CG PHE A 5 -0.859 -7.575 -7.116 1.00 0.00 C ATOM 91 CD1 PHE A 5 -1.574 -6.434 -6.731 1.00 0.00 C ATOM 92 CD2 PHE A 5 -0.579 -7.801 -8.470 1.00 0.00 C ATOM 93 CE1 PHE A 5 -2.006 -5.518 -7.698 1.00 0.00 C ATOM 94 CE2 PHE A 5 -1.011 -6.885 -9.437 1.00 0.00 C ATOM 95 CZ PHE A 5 -1.726 -5.745 -9.050 1.00 0.00 C ATOM 0 H PHE A 5 2.096 -9.484 -6.038 1.00 0.00 H new ATOM 0 HA PHE A 5 0.742 -6.885 -5.261 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.095 -9.497 -6.552 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.213 -8.804 -5.395 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.792 -6.260 -5.688 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.030 -8.682 -8.768 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.555 -4.637 -7.400 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.793 -7.058 -10.481 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.062 -5.040 -9.796 1.00 0.00 H new ATOM 105 N LYS A 6 0.957 -9.716 -3.640 1.00 0.00 N ATOM 106 CA LYS A 6 0.946 -10.265 -2.252 1.00 0.00 C ATOM 107 C LYS A 6 2.128 -9.707 -1.454 1.00 0.00 C ATOM 108 O LYS A 6 2.040 -9.500 -0.261 1.00 0.00 O ATOM 109 CB LYS A 6 1.080 -11.780 -2.417 1.00 0.00 C ATOM 110 CG LYS A 6 -0.309 -12.424 -2.396 1.00 0.00 C ATOM 111 CD LYS A 6 -0.280 -13.678 -1.519 1.00 0.00 C ATOM 112 CE LYS A 6 -0.828 -13.347 -0.128 1.00 0.00 C ATOM 113 NZ LYS A 6 -2.264 -13.747 -0.168 1.00 0.00 N ATOM 0 H LYS A 6 1.130 -10.402 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 6 0.039 -9.995 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.585 -12.011 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.694 -12.190 -1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.043 -11.716 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.616 -12.683 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.876 -14.468 -1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.740 -14.054 -1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.289 -13.892 0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.721 -12.285 0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.705 -13.549 0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.754 -13.208 -0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.336 -14.764 -0.375 1.00 0.00 H new ATOM 127 N LYS A 7 3.233 -9.461 -2.103 1.00 0.00 N ATOM 128 CA LYS A 7 4.414 -8.918 -1.374 1.00 0.00 C ATOM 129 C LYS A 7 4.196 -7.442 -1.037 1.00 0.00 C ATOM 130 O LYS A 7 5.011 -6.813 -0.394 1.00 0.00 O ATOM 131 CB LYS A 7 5.592 -9.085 -2.334 1.00 0.00 C ATOM 132 CG LYS A 7 6.878 -9.282 -1.529 1.00 0.00 C ATOM 133 CD LYS A 7 7.637 -7.957 -1.448 1.00 0.00 C ATOM 134 CE LYS A 7 7.951 -7.462 -2.861 1.00 0.00 C ATOM 135 NZ LYS A 7 9.070 -6.494 -2.690 1.00 0.00 N ATOM 0 H LYS A 7 3.369 -9.612 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 7 4.587 -9.435 -0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.424 -9.941 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.681 -8.207 -2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.641 -9.640 -0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.501 -10.042 -2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.041 -7.216 -0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.560 -8.088 -0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.239 -8.287 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.082 -6.985 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.342 -6.110 -3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.765 -5.717 -2.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.885 -6.978 -2.263 1.00 0.00 H new ATOM 149 N ILE A 8 3.097 -6.885 -1.462 1.00 0.00 N ATOM 150 CA ILE A 8 2.826 -5.453 -1.158 1.00 0.00 C ATOM 151 C ILE A 8 2.264 -5.318 0.258 1.00 0.00 C ATOM 152 O ILE A 8 2.840 -4.667 1.107 1.00 0.00 O ATOM 153 CB ILE A 8 1.785 -5.022 -2.189 1.00 0.00 C ATOM 154 CG1 ILE A 8 2.227 -5.483 -3.580 1.00 0.00 C ATOM 155 CG2 ILE A 8 1.649 -3.499 -2.175 1.00 0.00 C ATOM 156 CD1 ILE A 8 3.589 -4.874 -3.915 1.00 0.00 C ATOM 0 H ILE A 8 2.376 -7.359 -2.006 1.00 0.00 H new ATOM 0 HA ILE A 8 3.726 -4.839 -1.206 1.00 0.00 H new ATOM 0 HB ILE A 8 0.823 -5.472 -1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.286 -6.571 -3.611 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.490 -5.182 -4.325 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.906 -3.193 -2.911 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.335 -3.171 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.610 -3.046 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.901 -5.204 -4.906 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.515 -3.787 -3.901 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.323 -5.197 -3.177 1.00 0.00 H new ATOM 168 N GLY A 9 1.143 -5.934 0.518 1.00 0.00 N ATOM 169 CA GLY A 9 0.540 -5.849 1.878 1.00 0.00 C ATOM 170 C GLY A 9 0.013 -4.433 2.127 1.00 0.00 C ATOM 171 O GLY A 9 -0.449 -4.116 3.205 1.00 0.00 O ATOM 0 H GLY A 9 0.618 -6.493 -0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.272 -6.570 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.284 -6.107 2.632 1.00 0.00 H new ATOM 175 N ILE A 10 0.080 -3.577 1.143 1.00 0.00 N ATOM 176 CA ILE A 10 -0.416 -2.182 1.334 1.00 0.00 C ATOM 177 C ILE A 10 -1.587 -1.895 0.388 1.00 0.00 C ATOM 178 O ILE A 10 -2.370 -0.993 0.611 1.00 0.00 O ATOM 179 CB ILE A 10 0.775 -1.288 0.990 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.994 -1.720 1.812 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.432 0.167 1.314 1.00 0.00 C ATOM 182 CD1 ILE A 10 3.238 -1.710 0.922 1.00 0.00 C ATOM 0 H ILE A 10 0.456 -3.782 0.217 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.779 -2.012 2.348 1.00 0.00 H new ATOM 0 HB ILE A 10 1.002 -1.380 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.133 -1.046 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.835 -2.717 2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.281 0.804 1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.434 0.476 0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.204 0.259 2.376 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.106 -2.017 1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.097 -2.401 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.400 -0.704 0.534 1.00 0.00 H new ATOM 194 N GLY A 11 -1.710 -2.650 -0.669 1.00 0.00 N ATOM 195 CA GLY A 11 -2.826 -2.412 -1.630 1.00 0.00 C ATOM 196 C GLY A 11 -4.170 -2.600 -0.924 1.00 0.00 C ATOM 197 O GLY A 11 -5.187 -2.106 -1.368 1.00 0.00 O ATOM 0 H GLY A 11 -1.087 -3.421 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.757 -1.403 -2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.747 -3.102 -2.470 1.00 0.00 H new ATOM 201 N LYS A 12 -4.187 -3.311 0.172 1.00 0.00 N ATOM 202 CA LYS A 12 -5.473 -3.528 0.900 1.00 0.00 C ATOM 203 C LYS A 12 -5.795 -2.318 1.782 1.00 0.00 C ATOM 204 O LYS A 12 -6.942 -1.968 1.976 1.00 0.00 O ATOM 205 CB LYS A 12 -5.241 -4.772 1.757 1.00 0.00 C ATOM 206 CG LYS A 12 -6.564 -5.517 1.944 1.00 0.00 C ATOM 207 CD LYS A 12 -6.881 -5.636 3.436 1.00 0.00 C ATOM 208 CE LYS A 12 -7.463 -7.023 3.726 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.417 -7.735 4.518 1.00 0.00 N ATOM 0 H LYS A 12 -3.369 -3.750 0.594 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.315 -3.655 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.509 -5.424 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.831 -4.488 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.367 -4.986 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.501 -6.508 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.977 -5.479 4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.591 -4.863 3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.396 -6.948 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.687 -7.556 2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.750 -8.692 4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.542 -7.799 3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.229 -7.210 5.396 1.00 0.00 H new ATOM 223 N PHE A 13 -4.793 -1.676 2.318 1.00 0.00 N ATOM 224 CA PHE A 13 -5.048 -0.489 3.184 1.00 0.00 C ATOM 225 C PHE A 13 -5.798 0.585 2.392 1.00 0.00 C ATOM 226 O PHE A 13 -6.628 1.297 2.922 1.00 0.00 O ATOM 227 CB PHE A 13 -3.662 0.015 3.584 1.00 0.00 C ATOM 228 CG PHE A 13 -3.617 0.243 5.077 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.722 0.797 5.734 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.471 -0.103 5.802 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.679 1.006 7.118 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.429 0.108 7.185 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.533 0.662 7.844 1.00 0.00 C ATOM 0 H PHE A 13 -3.811 -1.921 2.194 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.659 -0.734 4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.902 -0.711 3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.435 0.942 3.057 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.607 1.063 5.174 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.620 -0.532 5.295 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.531 1.433 7.626 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.544 -0.157 7.744 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.500 0.824 8.911 1.00 0.00 H new ATOM 243 N LEU A 14 -5.511 0.705 1.126 1.00 0.00 N ATOM 244 CA LEU A 14 -6.207 1.733 0.298 1.00 0.00 C ATOM 245 C LEU A 14 -7.454 1.131 -0.355 1.00 0.00 C ATOM 246 O LEU A 14 -8.325 1.839 -0.823 1.00 0.00 O ATOM 247 CB LEU A 14 -5.187 2.141 -0.764 1.00 0.00 C ATOM 248 CG LEU A 14 -4.579 3.494 -0.392 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.277 3.702 -1.167 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.566 4.609 -0.742 1.00 0.00 C ATOM 0 H LEU A 14 -4.826 0.137 0.628 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.541 2.585 0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.404 1.387 -0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.667 2.202 -1.741 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.370 3.516 0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.845 4.667 -0.901 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.574 2.908 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.483 3.680 -2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.134 5.574 -0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.776 4.587 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.493 4.462 -0.187 1.00 0.00 H new ATOM 262 N HIS A 15 -7.550 -0.169 -0.388 1.00 0.00 N ATOM 263 CA HIS A 15 -8.736 -0.814 -1.004 1.00 0.00 C ATOM 264 C HIS A 15 -9.941 -0.664 -0.086 1.00 0.00 C ATOM 265 O HIS A 15 -11.047 -0.404 -0.517 1.00 0.00 O ATOM 266 CB HIS A 15 -8.336 -2.278 -1.124 1.00 0.00 C ATOM 267 CG HIS A 15 -8.985 -2.885 -2.333 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.632 -4.103 -2.276 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.099 -2.455 -3.631 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.106 -4.369 -3.508 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.808 -3.395 -4.373 1.00 0.00 N ATOM 0 H HIS A 15 -6.853 -0.813 -0.012 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.012 -0.376 -1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.252 -2.363 -1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.636 -2.821 -0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.700 -1.529 -4.018 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.659 -5.260 -3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.048 -3.350 -5.363 1.00 0.00 H new ATOM 279 N SER A 16 -9.719 -0.827 1.179 1.00 0.00 N ATOM 280 CA SER A 16 -10.831 -0.700 2.166 1.00 0.00 C ATOM 281 C SER A 16 -11.550 0.633 1.971 1.00 0.00 C ATOM 282 O SER A 16 -12.729 0.768 2.232 1.00 0.00 O ATOM 283 CB SER A 16 -10.155 -0.763 3.538 1.00 0.00 C ATOM 284 OG SER A 16 -10.404 0.444 4.246 1.00 0.00 O ATOM 0 H SER A 16 -8.808 -1.045 1.583 1.00 0.00 H new ATOM 0 HA SER A 16 -11.581 -1.483 2.054 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.535 -1.614 4.104 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.082 -0.913 3.420 1.00 0.00 H new ATOM 0 HG SER A 16 -9.973 0.403 5.125 1.00 0.00 H new ATOM 290 N ALA A 17 -10.842 1.611 1.502 1.00 0.00 N ATOM 291 CA ALA A 17 -11.467 2.943 1.270 1.00 0.00 C ATOM 292 C ALA A 17 -12.233 2.928 -0.052 1.00 0.00 C ATOM 293 O ALA A 17 -13.302 3.494 -0.171 1.00 0.00 O ATOM 294 CB ALA A 17 -10.296 3.923 1.202 1.00 0.00 C ATOM 0 H ALA A 17 -9.851 1.550 1.266 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.176 3.215 2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.675 4.931 1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.744 3.896 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.633 3.642 0.384 1.00 0.00 H new ATOM 300 N LYS A 18 -11.697 2.274 -1.044 1.00 0.00 N ATOM 301 CA LYS A 18 -12.392 2.210 -2.360 1.00 0.00 C ATOM 302 C LYS A 18 -13.517 1.172 -2.304 1.00 0.00 C ATOM 303 O LYS A 18 -14.216 0.944 -3.272 1.00 0.00 O ATOM 304 CB LYS A 18 -11.312 1.775 -3.354 1.00 0.00 C ATOM 305 CG LYS A 18 -10.085 2.681 -3.215 1.00 0.00 C ATOM 306 CD LYS A 18 -10.217 3.869 -4.167 1.00 0.00 C ATOM 307 CE LYS A 18 -8.979 4.759 -4.042 1.00 0.00 C ATOM 308 NZ LYS A 18 -8.280 4.632 -5.351 1.00 0.00 N ATOM 0 H LYS A 18 -10.806 1.780 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.845 3.161 -2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.032 0.738 -3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.700 1.825 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.995 3.033 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.178 2.120 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.324 3.517 -5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.115 4.440 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.256 5.794 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.341 4.434 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.419 5.215 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.023 3.637 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.909 4.955 -6.113 1.00 0.00 H new ATOM 322 N LYS A 19 -13.693 0.541 -1.175 1.00 0.00 N ATOM 323 CA LYS A 19 -14.767 -0.486 -1.047 1.00 0.00 C ATOM 324 C LYS A 19 -15.863 0.013 -0.103 1.00 0.00 C ATOM 325 O LYS A 19 -16.977 -0.474 -0.117 1.00 0.00 O ATOM 326 CB LYS A 19 -14.068 -1.713 -0.460 1.00 0.00 C ATOM 327 CG LYS A 19 -14.581 -2.976 -1.154 1.00 0.00 C ATOM 328 CD LYS A 19 -13.859 -3.155 -2.490 1.00 0.00 C ATOM 329 CE LYS A 19 -14.692 -4.059 -3.402 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.996 -4.027 -4.718 1.00 0.00 N ATOM 0 H LYS A 19 -13.138 0.693 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.247 -0.707 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.989 -1.627 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.256 -1.773 0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.413 -3.846 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.656 -2.903 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.703 -2.186 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.874 -3.592 -2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.746 -5.074 -3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.716 -3.696 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.509 -4.625 -5.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.966 -3.049 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.026 -4.385 -4.606 1.00 0.00 H new ATOM 344 N PHE A 20 -15.557 0.982 0.716 1.00 0.00 N ATOM 345 CA PHE A 20 -16.581 1.513 1.659 1.00 0.00 C ATOM 346 C PHE A 20 -16.362 3.011 1.876 1.00 0.00 C ATOM 347 O PHE A 20 -17.303 3.764 2.032 1.00 0.00 O ATOM 348 CB PHE A 20 -16.353 0.743 2.960 1.00 0.00 C ATOM 349 CG PHE A 20 -17.364 -0.372 3.069 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.075 -1.631 2.530 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.588 -0.147 3.707 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.011 -2.666 2.630 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.526 -1.183 3.807 1.00 0.00 C ATOM 354 CZ PHE A 20 -19.237 -2.442 3.268 1.00 0.00 C ATOM 0 H PHE A 20 -14.642 1.429 0.773 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.598 1.389 1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.342 0.335 2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.444 1.415 3.813 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.130 -1.803 2.037 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.810 0.825 4.122 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.788 -3.638 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.471 -1.010 4.300 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.960 -3.241 3.344 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.145 3.481 1.882 1.00 0.00 N TER 367 NH2 A 21