USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 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 LEU N :NH3+ 158:sc= -0.883 (180deg=-1.62!) USER MOD Single : A 5 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-0.18) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.16 K(o=1.2,f=-0.098) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.393 -7.860 3.965 1.00 0.00 N ATOM 2 CA LEU A 1 11.489 -7.074 3.099 1.00 0.00 C ATOM 3 C LEU A 1 12.219 -5.858 2.553 1.00 0.00 C ATOM 4 O LEU A 1 13.048 -5.261 3.238 1.00 0.00 O ATOM 5 CB LEU A 1 10.230 -6.627 3.864 1.00 0.00 C ATOM 6 CG LEU A 1 10.463 -5.698 5.063 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.235 -4.839 5.313 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.787 -6.500 6.313 1.00 0.00 C ATOM 0 H1 LEU A 1 11.830 -8.447 4.613 1.00 0.00 H new ATOM 0 H2 LEU A 1 12.992 -8.473 3.376 1.00 0.00 H new ATOM 0 H3 LEU A 1 12.994 -7.214 4.516 1.00 0.00 H new ATOM 0 HA LEU A 1 11.176 -7.712 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.564 -6.123 3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.708 -7.517 4.216 1.00 0.00 H new ATOM 0 HG LEU A 1 11.311 -5.054 4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.416 -4.186 6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.028 -4.234 4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.379 -5.480 5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.948 -5.820 7.150 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.956 -7.167 6.542 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.689 -7.088 6.144 1.00 0.00 H new ATOM 22 N ARG A 2 11.925 -5.499 1.314 1.00 0.00 N ATOM 23 CA ARG A 2 12.540 -4.335 0.707 1.00 0.00 C ATOM 24 C ARG A 2 11.751 -3.094 1.067 1.00 0.00 C ATOM 25 O ARG A 2 10.568 -2.986 0.742 1.00 0.00 O ATOM 26 CB ARG A 2 12.598 -4.486 -0.804 1.00 0.00 C ATOM 27 CG ARG A 2 13.621 -3.592 -1.493 1.00 0.00 C ATOM 28 CD ARG A 2 15.023 -3.802 -0.940 1.00 0.00 C ATOM 29 NE ARG A 2 15.463 -5.190 -1.084 1.00 0.00 N ATOM 30 CZ ARG A 2 16.100 -5.879 -0.137 1.00 0.00 C ATOM 31 NH1 ARG A 2 16.364 -5.321 1.040 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.470 -7.131 -0.368 1.00 0.00 N ATOM 0 H ARG A 2 11.267 -5.996 0.713 1.00 0.00 H new ATOM 0 HA ARG A 2 13.558 -4.242 1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.824 -5.525 -1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.612 -4.271 -1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.619 -3.796 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.334 -2.548 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.720 -3.144 -1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.044 -3.522 0.113 1.00 0.00 H new ATOM 0 HE ARG A 2 15.270 -5.662 -1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.079 -4.359 1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.852 -5.855 1.759 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.267 -7.565 -1.269 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.958 -7.660 0.355 1.00 0.00 H new ATOM 46 N LEU A 3 12.423 -2.176 1.729 1.00 0.00 N ATOM 47 CA LEU A 3 11.789 -1.011 2.342 1.00 0.00 C ATOM 48 C LEU A 3 10.808 -0.313 1.412 1.00 0.00 C ATOM 49 O LEU A 3 9.615 -0.227 1.703 1.00 0.00 O ATOM 50 CB LEU A 3 12.861 -0.019 2.796 1.00 0.00 C ATOM 51 CG LEU A 3 12.347 1.347 3.253 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.374 1.195 4.407 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.508 2.246 3.648 1.00 0.00 C ATOM 0 H LEU A 3 13.434 -2.211 1.862 1.00 0.00 H new ATOM 0 HA LEU A 3 11.218 -1.372 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.423 -0.468 3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.561 0.133 1.975 1.00 0.00 H new ATOM 0 HG LEU A 3 11.818 1.811 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.020 2.178 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.526 0.588 4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.875 0.709 5.244 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.125 3.214 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.064 1.785 4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.169 2.384 2.792 1.00 0.00 H new ATOM 65 N ILE A 4 11.318 0.163 0.296 1.00 0.00 N ATOM 66 CA ILE A 4 10.538 0.957 -0.644 1.00 0.00 C ATOM 67 C ILE A 4 9.315 0.200 -1.161 1.00 0.00 C ATOM 68 O ILE A 4 8.265 0.789 -1.416 1.00 0.00 O ATOM 69 CB ILE A 4 11.431 1.404 -1.811 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.454 2.424 -1.302 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.610 1.966 -2.965 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.845 3.731 -0.841 1.00 0.00 C ATOM 0 H ILE A 4 12.286 0.013 0.010 1.00 0.00 H new ATOM 0 HA ILE A 4 10.167 1.834 -0.114 1.00 0.00 H new ATOM 0 HB ILE A 4 11.960 0.535 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.011 1.983 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.172 2.630 -2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.277 2.271 -3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.925 1.201 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.040 2.828 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.635 4.399 -0.496 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.313 4.197 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.149 3.540 -0.024 1.00 0.00 H new ATOM 84 N HIS A 5 9.436 -1.111 -1.259 1.00 0.00 N ATOM 85 CA HIS A 5 8.363 -1.935 -1.812 1.00 0.00 C ATOM 86 C HIS A 5 7.300 -2.174 -0.756 1.00 0.00 C ATOM 87 O HIS A 5 6.158 -2.512 -1.061 1.00 0.00 O ATOM 88 CB HIS A 5 8.915 -3.266 -2.332 1.00 0.00 C ATOM 89 CG HIS A 5 9.992 -3.087 -3.354 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.939 -3.603 -4.627 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.162 -2.420 -3.272 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.033 -3.255 -5.281 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.789 -2.538 -4.479 1.00 0.00 N ATOM 0 H HIS A 5 10.262 -1.632 -0.965 1.00 0.00 H new ATOM 0 HA HIS A 5 7.913 -1.406 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.307 -3.843 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.101 -3.847 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.535 -1.889 -2.408 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.267 -3.516 -6.303 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.695 -2.136 -4.719 1.00 0.00 H new ATOM 102 N ALA A 6 7.688 -1.972 0.491 1.00 0.00 N ATOM 103 CA ALA A 6 6.772 -2.082 1.600 1.00 0.00 C ATOM 104 C ALA A 6 6.132 -0.735 1.846 1.00 0.00 C ATOM 105 O ALA A 6 4.967 -0.644 2.216 1.00 0.00 O ATOM 106 CB ALA A 6 7.504 -2.555 2.840 1.00 0.00 C ATOM 0 H ALA A 6 8.642 -1.729 0.757 1.00 0.00 H new ATOM 0 HA ALA A 6 5.998 -2.812 1.364 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.801 -2.634 3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.951 -3.531 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.287 -1.841 3.095 1.00 0.00 H new ATOM 112 N VAL A 7 6.925 0.305 1.639 1.00 0.00 N ATOM 113 CA VAL A 7 6.438 1.669 1.663 1.00 0.00 C ATOM 114 C VAL A 7 5.311 1.836 0.670 1.00 0.00 C ATOM 115 O VAL A 7 4.202 2.233 1.016 1.00 0.00 O ATOM 116 CB VAL A 7 7.566 2.662 1.308 1.00 0.00 C ATOM 117 CG1 VAL A 7 7.012 4.018 0.881 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.516 2.805 2.478 1.00 0.00 C ATOM 0 H VAL A 7 7.924 0.224 1.450 1.00 0.00 H new ATOM 0 HA VAL A 7 6.080 1.879 2.671 1.00 0.00 H new ATOM 0 HB VAL A 7 8.115 2.261 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.837 4.688 0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.378 3.892 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.425 4.444 1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.309 3.507 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.971 3.177 3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.953 1.834 2.712 1.00 0.00 H new ATOM 128 N ARG A 8 5.610 1.508 -0.568 1.00 0.00 N ATOM 129 CA ARG A 8 4.666 1.653 -1.649 1.00 0.00 C ATOM 130 C ARG A 8 3.467 0.737 -1.450 1.00 0.00 C ATOM 131 O ARG A 8 2.329 1.136 -1.680 1.00 0.00 O ATOM 132 CB ARG A 8 5.381 1.382 -2.960 1.00 0.00 C ATOM 133 CG ARG A 8 6.418 2.451 -3.279 1.00 0.00 C ATOM 134 CD ARG A 8 7.057 2.239 -4.642 1.00 0.00 C ATOM 135 NE ARG A 8 8.154 3.175 -4.886 1.00 0.00 N ATOM 136 CZ ARG A 8 8.779 3.305 -6.059 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.377 2.608 -7.118 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.802 4.142 -6.175 1.00 0.00 N ATOM 0 H ARG A 8 6.515 1.133 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 8 4.276 2.671 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.868 0.408 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.651 1.334 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.946 3.433 -3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.192 2.445 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.430 1.217 -4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.301 2.356 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 8 8.461 3.765 -4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.586 1.969 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.859 2.713 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.110 4.685 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.280 4.242 -7.070 1.00 0.00 H new ATOM 152 N GLY A 9 3.721 -0.470 -0.966 1.00 0.00 N ATOM 153 CA GLY A 9 2.640 -1.387 -0.660 1.00 0.00 C ATOM 154 C GLY A 9 1.905 -0.997 0.607 1.00 0.00 C ATOM 155 O GLY A 9 0.925 -1.631 0.988 1.00 0.00 O ATOM 0 H GLY A 9 4.656 -0.832 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.938 -1.411 -1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.040 -2.395 -0.551 1.00 0.00 H new ATOM 159 N TYR A 10 2.383 0.049 1.257 1.00 0.00 N ATOM 160 CA TYR A 10 1.734 0.587 2.433 1.00 0.00 C ATOM 161 C TYR A 10 0.706 1.640 2.033 1.00 0.00 C ATOM 162 O TYR A 10 -0.481 1.481 2.304 1.00 0.00 O ATOM 163 CB TYR A 10 2.795 1.159 3.389 1.00 0.00 C ATOM 164 CG TYR A 10 2.339 2.313 4.249 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.408 2.145 5.267 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.859 3.579 4.038 1.00 0.00 C ATOM 167 CE1 TYR A 10 1.011 3.213 6.050 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.471 4.651 4.812 1.00 0.00 C ATOM 169 CZ TYR A 10 1.546 4.465 5.819 1.00 0.00 C ATOM 170 OH TYR A 10 1.153 5.534 6.596 1.00 0.00 O ATOM 0 H TYR A 10 3.230 0.547 0.983 1.00 0.00 H new ATOM 0 HA TYR A 10 1.200 -0.207 2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.142 0.357 4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.653 1.484 2.800 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.989 1.166 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.583 3.729 3.251 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.287 3.069 6.838 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.888 5.631 4.632 1.00 0.00 H new ATOM 0 HH TYR A 10 1.625 6.342 6.304 1.00 0.00 H new ATOM 180 N TRP A 11 1.144 2.694 1.349 1.00 0.00 N ATOM 181 CA TRP A 11 0.240 3.795 1.038 1.00 0.00 C ATOM 182 C TRP A 11 -0.653 3.487 -0.162 1.00 0.00 C ATOM 183 O TRP A 11 -1.833 3.832 -0.150 1.00 0.00 O ATOM 184 CB TRP A 11 0.985 5.127 0.851 1.00 0.00 C ATOM 185 CG TRP A 11 2.019 5.156 -0.235 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.281 4.650 -0.178 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.894 5.772 -1.523 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.943 4.892 -1.354 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.114 5.579 -2.196 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.868 6.459 -2.177 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.338 6.048 -3.485 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.090 6.927 -3.459 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.317 6.720 -4.102 1.00 0.00 C ATOM 0 H TRP A 11 2.098 2.808 1.006 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.410 3.908 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.250 5.906 0.646 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.469 5.385 1.793 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.701 4.132 0.672 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.899 4.606 -1.566 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.082 6.622 -1.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.283 5.888 -3.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.304 7.461 -3.973 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.460 7.098 -5.104 1.00 0.00 H new ATOM 204 N LEU A 12 -0.120 2.808 -1.175 1.00 0.00 N ATOM 205 CA LEU A 12 -0.917 2.465 -2.355 1.00 0.00 C ATOM 206 C LEU A 12 -2.060 1.538 -1.979 1.00 0.00 C ATOM 207 O LEU A 12 -3.104 1.526 -2.627 1.00 0.00 O ATOM 208 CB LEU A 12 -0.053 1.799 -3.428 1.00 0.00 C ATOM 209 CG LEU A 12 1.008 2.698 -4.051 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.918 1.892 -4.963 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.355 3.831 -4.821 1.00 0.00 C ATOM 0 H LEU A 12 0.848 2.487 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.324 3.393 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.440 0.931 -2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.705 1.429 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 12 1.612 3.126 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.670 2.549 -5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.411 1.110 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.327 1.438 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.126 4.464 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.271 3.419 -5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.260 4.424 -4.144 1.00 0.00 H new ATOM 223 N THR A 13 -1.851 0.773 -0.921 1.00 0.00 N ATOM 224 CA THR A 13 -2.841 -0.180 -0.454 1.00 0.00 C ATOM 225 C THR A 13 -3.782 0.461 0.582 1.00 0.00 C ATOM 226 O THR A 13 -4.814 -0.109 0.948 1.00 0.00 O ATOM 227 CB THR A 13 -2.133 -1.436 0.120 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.641 -2.617 -0.516 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.282 -1.557 1.632 1.00 0.00 C ATOM 0 H THR A 13 -0.996 0.795 -0.365 1.00 0.00 H new ATOM 0 HA THR A 13 -3.458 -0.489 -1.298 1.00 0.00 H new ATOM 0 HB THR A 13 -1.069 -1.327 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.189 -3.406 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.767 -2.453 1.978 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.846 -0.681 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.339 -1.624 1.889 1.00 0.00 H new ATOM 237 N ASN A 14 -3.430 1.658 1.034 1.00 0.00 N ATOM 238 CA ASN A 14 -4.214 2.346 2.054 1.00 0.00 C ATOM 239 C ASN A 14 -5.102 3.449 1.484 1.00 0.00 C ATOM 240 O ASN A 14 -6.243 3.610 1.916 1.00 0.00 O ATOM 241 CB ASN A 14 -3.306 2.935 3.115 1.00 0.00 C ATOM 242 CG ASN A 14 -3.196 2.053 4.346 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.004 2.152 5.268 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.187 1.197 4.378 1.00 0.00 N ATOM 0 H ASN A 14 -2.610 2.172 0.712 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.868 1.592 2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.313 3.089 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.683 3.915 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.059 0.590 5.187 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.538 1.145 3.593 1.00 0.00 H new ATOM 251 N LYS A 15 -4.566 4.235 0.545 1.00 0.00 N ATOM 252 CA LYS A 15 -5.327 5.334 -0.067 1.00 0.00 C ATOM 253 C LYS A 15 -6.625 4.802 -0.640 1.00 0.00 C ATOM 254 O LYS A 15 -7.674 5.434 -0.559 1.00 0.00 O ATOM 255 CB LYS A 15 -4.519 6.001 -1.183 1.00 0.00 C ATOM 256 CG LYS A 15 -3.142 6.462 -0.749 1.00 0.00 C ATOM 257 CD LYS A 15 -3.221 7.513 0.343 1.00 0.00 C ATOM 258 CE LYS A 15 -1.838 7.964 0.780 1.00 0.00 C ATOM 259 NZ LYS A 15 -1.902 9.025 1.817 1.00 0.00 N ATOM 0 H LYS A 15 -3.614 4.134 0.192 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.538 6.074 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.413 5.300 -2.011 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.077 6.858 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.568 5.607 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.607 6.868 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.788 8.371 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.761 7.110 1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.284 7.110 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.287 8.334 -0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.938 9.305 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.408 9.851 1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.405 8.664 2.653 1.00 0.00 H new ATOM 273 N VAL A 16 -6.510 3.632 -1.224 1.00 0.00 N ATOM 274 CA VAL A 16 -7.636 2.871 -1.703 1.00 0.00 C ATOM 275 C VAL A 16 -8.493 2.383 -0.534 1.00 0.00 C ATOM 276 O VAL A 16 -8.024 1.637 0.330 1.00 0.00 O ATOM 277 CB VAL A 16 -7.132 1.664 -2.518 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.024 0.952 -1.750 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.274 0.708 -2.845 1.00 0.00 C ATOM 0 H VAL A 16 -5.612 3.175 -1.382 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.248 3.512 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.728 2.024 -3.464 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.670 0.099 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.198 1.643 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.411 0.605 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.890 -0.134 -3.420 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.719 0.342 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -9.031 1.232 -3.429 1.00 0.00 H new ATOM 289 N PRO A 17 -9.743 2.835 -0.460 1.00 0.00 N ATOM 290 CA PRO A 17 -10.681 2.330 0.529 1.00 0.00 C ATOM 291 C PRO A 17 -11.026 0.879 0.239 1.00 0.00 C ATOM 292 O PRO A 17 -11.607 0.558 -0.802 1.00 0.00 O ATOM 293 CB PRO A 17 -11.908 3.235 0.373 1.00 0.00 C ATOM 294 CG PRO A 17 -11.788 3.830 -0.989 1.00 0.00 C ATOM 295 CD PRO A 17 -10.320 3.880 -1.309 1.00 0.00 C ATOM 0 HA PRO A 17 -10.282 2.348 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.832 2.666 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.926 4.009 1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -12.324 3.228 -1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.224 4.829 -1.015 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.134 3.686 -2.365 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.895 4.858 -1.085 1.00 0.00 H new ATOM 303 N ILE A 18 -10.685 0.004 1.171 1.00 0.00 N ATOM 304 CA ILE A 18 -10.842 -1.430 0.962 1.00 0.00 C ATOM 305 C ILE A 18 -12.251 -1.890 1.287 1.00 0.00 C ATOM 306 O ILE A 18 -12.471 -2.980 1.812 1.00 0.00 O ATOM 307 CB ILE A 18 -9.813 -2.249 1.769 1.00 0.00 C ATOM 308 CG1 ILE A 18 -9.859 -1.877 3.255 1.00 0.00 C ATOM 309 CG2 ILE A 18 -8.418 -2.033 1.204 1.00 0.00 C ATOM 310 CD1 ILE A 18 -8.906 -2.684 4.110 1.00 0.00 C ATOM 0 H ILE A 18 -10.298 0.259 2.080 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.657 -1.610 -0.097 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.067 -3.305 1.682 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.624 -0.818 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.875 -2.018 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.698 -2.615 1.780 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.394 -2.354 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.161 -0.975 1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.992 -2.367 5.149 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.154 -3.742 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.884 -2.524 3.766 1.00 0.00 H new ATOM 322 N LYS A 19 -13.199 -1.036 0.968 1.00 0.00 N ATOM 323 CA LYS A 19 -14.607 -1.362 1.081 1.00 0.00 C ATOM 324 C LYS A 19 -15.214 -1.483 -0.310 1.00 0.00 C ATOM 325 O LYS A 19 -16.340 -1.949 -0.483 1.00 0.00 O ATOM 326 CB LYS A 19 -15.340 -0.298 1.899 1.00 0.00 C ATOM 327 CG LYS A 19 -14.885 -0.231 3.349 1.00 0.00 C ATOM 328 CD LYS A 19 -15.712 0.753 4.164 1.00 0.00 C ATOM 329 CE LYS A 19 -15.554 2.180 3.666 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.335 3.140 4.488 1.00 0.00 N ATOM 0 H LYS A 19 -13.017 -0.094 0.622 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.713 -2.315 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.189 0.676 1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.410 -0.502 1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.956 -1.222 3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.835 0.061 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.763 0.468 4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.412 0.699 5.210 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.500 2.458 3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.880 2.241 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.202 4.103 4.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.344 2.890 4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.007 3.100 5.474 1.00 0.00 H new ATOM 344 N ARG A 20 -14.441 -1.062 -1.303 1.00 0.00 N ATOM 345 CA ARG A 20 -14.864 -1.125 -2.692 1.00 0.00 C ATOM 346 C ARG A 20 -14.271 -2.354 -3.357 1.00 0.00 C ATOM 347 O ARG A 20 -13.147 -2.745 -3.036 1.00 0.00 O ATOM 348 CB ARG A 20 -14.388 0.112 -3.454 1.00 0.00 C ATOM 349 CG ARG A 20 -14.729 1.418 -2.783 1.00 0.00 C ATOM 350 CD ARG A 20 -14.239 2.600 -3.599 1.00 0.00 C ATOM 351 NE ARG A 20 -14.621 3.873 -2.996 1.00 0.00 N ATOM 352 CZ ARG A 20 -14.502 5.052 -3.604 1.00 0.00 C ATOM 353 NH1 ARG A 20 -14.002 5.124 -4.833 1.00 0.00 N ATOM 354 NH2 ARG A 20 -14.886 6.159 -2.979 1.00 0.00 N ATOM 0 H ARG A 20 -13.509 -0.670 -1.168 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.953 -1.172 -2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.307 0.053 -3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.828 0.103 -4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.808 1.489 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.280 1.447 -1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.154 2.553 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.647 2.539 -4.608 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.003 3.859 -2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.708 4.274 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.913 6.029 -5.295 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.271 6.105 -2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.796 7.063 -3.442 1.00 0.00 H new ATOM 368 N PRO A 21 -14.999 -2.984 -4.293 1.00 0.00 N ATOM 369 CA PRO A 21 -14.452 -4.063 -5.117 1.00 0.00 C ATOM 370 C PRO A 21 -13.488 -3.524 -6.175 1.00 0.00 C ATOM 371 O PRO A 21 -13.648 -3.774 -7.371 1.00 0.00 O ATOM 372 CB PRO A 21 -15.687 -4.687 -5.786 1.00 0.00 C ATOM 373 CG PRO A 21 -16.870 -4.065 -5.119 1.00 0.00 C ATOM 374 CD PRO A 21 -16.410 -2.733 -4.607 1.00 0.00 C ATOM 0 HA PRO A 21 -13.880 -4.778 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -15.693 -4.488 -6.858 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -15.693 -5.770 -5.663 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -17.696 -3.948 -5.821 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -17.231 -4.692 -4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -16.526 -1.949 -5.355 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -16.972 -2.420 -3.727 1.00 0.00 H new ATOM 382 N SER A 22 -12.510 -2.750 -5.724 1.00 0.00 N ATOM 383 CA SER A 22 -11.498 -2.192 -6.600 1.00 0.00 C ATOM 384 C SER A 22 -10.361 -3.196 -6.772 1.00 0.00 C ATOM 385 O SER A 22 -10.368 -3.942 -7.772 1.00 0.00 O ATOM 386 CB SER A 22 -10.978 -0.870 -6.017 1.00 0.00 C ATOM 387 OG SER A 22 -10.205 -0.142 -6.959 1.00 0.00 O ATOM 388 OXT SER A 22 -9.481 -3.261 -5.887 1.00 0.00 O ATOM 0 H SER A 22 -12.399 -2.494 -4.743 1.00 0.00 H new ATOM 0 HA SER A 22 -11.931 -1.988 -7.579 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.821 -0.261 -5.691 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.374 -1.076 -5.134 1.00 0.00 H new ATOM 0 HG SER A 22 -9.894 0.693 -6.551 1.00 0.00 H new TER 394 SER A 22