USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.434 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.45 X(o=-1.5,f=-1.1) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -52:sc= -0.248 USER MOD Single : A 16 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 3.283 -0.950 -1.148 1.00 22.43 C ATOM 4 O ARG A 1 4.208 -0.727 -0.367 1.00 1.13 O ATOM 5 CB ARG A 1 2.580 1.413 -1.566 1.00 52.40 C ATOM 6 CG ARG A 1 1.638 2.189 -2.473 1.00 31.15 C ATOM 7 CD ARG A 1 1.673 1.658 -3.897 1.00 35.20 C ATOM 8 NE ARG A 1 0.910 2.501 -4.814 1.00 62.32 N ATOM 9 CZ ARG A 1 -0.415 2.477 -4.904 1.00 42.44 C ATOM 10 NH1 ARG A 1 -1.121 1.659 -4.137 1.00 24.51 N ATOM 11 NH2 ARG A 1 -1.037 3.275 -5.763 1.00 64.05 N ATOM 0 H1 ARG A 1 0.525 0.653 -0.087 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.977 -0.960 0.191 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.940 0.306 0.784 1.00 0.00 H new ATOM 0 HA ARG A 1 1.438 -0.344 -2.042 1.00 20.13 H new ATOM 0 HB2 ARG A 1 2.712 1.965 -0.635 1.00 52.40 H new ATOM 0 HB3 ARG A 1 3.559 1.351 -2.041 1.00 52.40 H new ATOM 0 HG2 ARG A 1 0.622 2.125 -2.084 1.00 31.15 H new ATOM 0 HG3 ARG A 1 1.914 3.243 -2.470 1.00 31.15 H new ATOM 0 HD2 ARG A 1 2.707 1.597 -4.236 1.00 35.20 H new ATOM 0 HD3 ARG A 1 1.271 0.645 -3.916 1.00 35.20 H new ATOM 0 HE ARG A 1 1.423 3.143 -5.418 1.00 62.32 H new ATOM 0 HH11 ARG A 1 -0.647 1.045 -3.475 1.00 24.51 H new ATOM 0 HH12 ARG A 1 -2.138 1.643 -4.209 1.00 24.51 H new ATOM 0 HH21 ARG A 1 -0.497 3.907 -6.354 1.00 64.05 H new ATOM 0 HH22 ARG A 1 -2.055 3.256 -5.832 1.00 64.05 H new ATOM 25 N TRP A 2 3.252 -2.010 -1.948 1.00 33.05 N ATOM 26 CA TRP A 2 4.328 -2.995 -1.954 1.00 13.31 C ATOM 27 C TRP A 2 5.128 -2.918 -3.250 1.00 31.35 C ATOM 28 O TRP A 2 4.697 -3.422 -4.287 1.00 13.23 O ATOM 29 CB TRP A 2 3.759 -4.403 -1.774 1.00 20.15 C ATOM 30 CG TRP A 2 4.508 -5.221 -0.765 1.00 73.45 C ATOM 31 CD1 TRP A 2 5.861 -5.387 -0.686 1.00 41.51 C ATOM 32 CD2 TRP A 2 3.945 -5.987 0.305 1.00 34.31 C ATOM 33 NE1 TRP A 2 6.173 -6.209 0.369 1.00 22.14 N ATOM 34 CE2 TRP A 2 5.015 -6.590 0.994 1.00 62.30 C ATOM 35 CE3 TRP A 2 2.641 -6.221 0.750 1.00 13.22 C ATOM 36 CZ2 TRP A 2 4.819 -7.411 2.101 1.00 24.33 C ATOM 37 CZ3 TRP A 2 2.448 -7.036 1.849 1.00 20.12 C ATOM 38 CH2 TRP A 2 3.532 -7.623 2.515 1.00 3.32 C ATOM 0 H TRP A 2 2.494 -2.209 -2.601 1.00 33.05 H new ATOM 0 HA TRP A 2 4.996 -2.772 -1.122 1.00 13.31 H new ATOM 0 HB2 TRP A 2 2.715 -4.329 -1.469 1.00 20.15 H new ATOM 0 HB3 TRP A 2 3.775 -4.919 -2.734 1.00 20.15 H new ATOM 0 HD1 TRP A 2 6.580 -4.938 -1.355 1.00 41.51 H new ATOM 0 HE1 TRP A 2 7.114 -6.490 0.643 1.00 22.14 H new ATOM 0 HE3 TRP A 2 1.799 -5.773 0.244 1.00 13.22 H new ATOM 0 HZ2 TRP A 2 5.653 -7.865 2.615 1.00 24.33 H new ATOM 0 HZ3 TRP A 2 1.444 -7.224 2.201 1.00 20.12 H new ATOM 0 HH2 TRP A 2 3.348 -8.255 3.371 1.00 3.32 H new ATOM 49 N SER A 3 6.295 -2.286 -3.183 1.00 0.21 N ATOM 50 CA SER A 3 7.154 -2.141 -4.353 1.00 13.35 C ATOM 51 C SER A 3 8.143 -3.298 -4.447 1.00 23.13 C ATOM 52 O SER A 3 9.262 -3.215 -3.938 1.00 71.35 O ATOM 53 CB SER A 3 7.910 -0.812 -4.295 1.00 14.11 C ATOM 54 OG SER A 3 7.105 0.209 -3.730 1.00 74.34 O ATOM 0 H SER A 3 6.668 -1.866 -2.331 1.00 0.21 H new ATOM 0 HA SER A 3 6.522 -2.153 -5.241 1.00 13.35 H new ATOM 0 HB2 SER A 3 8.818 -0.932 -3.704 1.00 14.11 H new ATOM 0 HB3 SER A 3 8.219 -0.522 -5.299 1.00 14.11 H new ATOM 0 HG SER A 3 7.612 1.047 -3.703 1.00 74.34 H new ATOM 60 N ILE A 4 7.723 -4.376 -5.100 1.00 50.23 N ATOM 61 CA ILE A 4 8.572 -5.550 -5.263 1.00 12.35 C ATOM 62 C ILE A 4 8.814 -5.853 -6.737 1.00 62.31 C ATOM 63 O ILE A 4 8.003 -6.511 -7.389 1.00 73.41 O ATOM 64 CB ILE A 4 7.953 -6.789 -4.590 1.00 31.23 C ATOM 65 CG1 ILE A 4 6.494 -6.956 -5.021 1.00 44.22 C ATOM 66 CG2 ILE A 4 8.053 -6.676 -3.076 1.00 5.21 C ATOM 67 CD1 ILE A 4 5.511 -6.255 -4.110 1.00 31.40 C ATOM 0 H ILE A 4 6.800 -4.461 -5.525 1.00 50.23 H new ATOM 0 HA ILE A 4 9.523 -5.322 -4.781 1.00 12.35 H new ATOM 0 HB ILE A 4 8.509 -7.671 -4.907 1.00 31.23 H new ATOM 0 HG12 ILE A 4 6.376 -6.571 -6.034 1.00 44.22 H new ATOM 0 HG13 ILE A 4 6.253 -8.018 -5.054 1.00 44.22 H new ATOM 0 HG21 ILE A 4 7.611 -7.559 -2.615 1.00 5.21 H new ATOM 0 HG22 ILE A 4 9.101 -6.601 -2.785 1.00 5.21 H new ATOM 0 HG23 ILE A 4 7.519 -5.787 -2.741 1.00 5.21 H new ATOM 0 HD11 ILE A 4 4.497 -6.416 -4.476 1.00 31.40 H new ATOM 0 HD12 ILE A 4 5.600 -6.656 -3.101 1.00 31.40 H new ATOM 0 HD13 ILE A 4 5.726 -5.187 -4.096 1.00 31.40 H new ATOM 79 N THR A 5 9.938 -5.371 -7.258 1.00 40.42 N ATOM 80 CA THR A 5 10.289 -5.590 -8.656 1.00 34.54 C ATOM 81 C THR A 5 10.517 -7.071 -8.939 1.00 15.21 C ATOM 82 O THR A 5 9.634 -7.759 -9.453 1.00 11.10 O ATOM 83 CB THR A 5 11.553 -4.804 -9.048 1.00 5.31 C ATOM 84 OG1 THR A 5 12.627 -5.127 -8.157 1.00 42.34 O ATOM 85 CG2 THR A 5 11.292 -3.306 -9.012 1.00 54.44 C ATOM 0 H THR A 5 10.621 -4.826 -6.732 1.00 40.42 H new ATOM 0 HA THR A 5 9.449 -5.233 -9.253 1.00 34.54 H new ATOM 0 HB THR A 5 11.827 -5.085 -10.065 1.00 5.31 H new ATOM 0 HG1 THR A 5 13.428 -4.624 -8.414 1.00 42.34 H new ATOM 0 HG21 THR A 5 12.200 -2.772 -9.293 1.00 54.44 H new ATOM 0 HG22 THR A 5 10.494 -3.059 -9.712 1.00 54.44 H new ATOM 0 HG23 THR A 5 10.995 -3.013 -8.005 1.00 54.44 H new ATOM 93 N THR A 6 11.706 -7.557 -8.600 1.00 25.30 N ATOM 94 CA THR A 6 12.051 -8.957 -8.818 1.00 54.54 C ATOM 95 C THR A 6 11.877 -9.771 -7.542 1.00 22.14 C ATOM 96 O THR A 6 11.526 -10.950 -7.590 1.00 34.33 O ATOM 97 CB THR A 6 13.500 -9.107 -9.317 1.00 61.32 C ATOM 98 OG1 THR A 6 13.534 -9.054 -10.748 1.00 0.13 O ATOM 99 CG2 THR A 6 14.103 -10.420 -8.839 1.00 41.42 C ATOM 0 H THR A 6 12.447 -7.002 -8.173 1.00 25.30 H new ATOM 0 HA THR A 6 11.371 -9.335 -9.582 1.00 54.54 H new ATOM 0 HB THR A 6 14.088 -8.285 -8.910 1.00 61.32 H new ATOM 0 HG1 THR A 6 14.459 -9.148 -11.057 1.00 0.13 H new ATOM 0 HG21 THR A 6 15.127 -10.504 -9.204 1.00 41.42 H new ATOM 0 HG22 THR A 6 14.103 -10.445 -7.749 1.00 41.42 H new ATOM 0 HG23 THR A 6 13.512 -11.252 -9.221 1.00 41.42 H new ATOM 107 N ILE A 7 12.125 -9.135 -6.402 1.00 23.55 N ATOM 108 CA ILE A 7 11.994 -9.802 -5.112 1.00 4.22 C ATOM 109 C ILE A 7 10.619 -10.443 -4.961 1.00 41.03 C ATOM 110 O ILE A 7 10.431 -11.353 -4.153 1.00 2.43 O ATOM 111 CB ILE A 7 12.222 -8.821 -3.946 1.00 33.50 C ATOM 112 CG1 ILE A 7 12.781 -9.562 -2.730 1.00 21.33 C ATOM 113 CG2 ILE A 7 10.924 -8.112 -3.590 1.00 51.10 C ATOM 114 CD1 ILE A 7 13.448 -8.652 -1.722 1.00 63.32 C ATOM 0 H ILE A 7 12.418 -8.160 -6.345 1.00 23.55 H new ATOM 0 HA ILE A 7 12.759 -10.578 -5.079 1.00 4.22 H new ATOM 0 HB ILE A 7 12.950 -8.071 -4.257 1.00 33.50 H new ATOM 0 HG12 ILE A 7 11.971 -10.102 -2.240 1.00 21.33 H new ATOM 0 HG13 ILE A 7 13.502 -10.307 -3.068 1.00 21.33 H new ATOM 0 HG21 ILE A 7 11.101 -7.422 -2.765 1.00 51.10 H new ATOM 0 HG22 ILE A 7 10.563 -7.557 -4.456 1.00 51.10 H new ATOM 0 HG23 ILE A 7 10.177 -8.848 -3.294 1.00 51.10 H new ATOM 0 HD11 ILE A 7 13.821 -9.245 -0.887 1.00 63.32 H new ATOM 0 HD12 ILE A 7 14.280 -8.131 -2.197 1.00 63.32 H new ATOM 0 HD13 ILE A 7 12.725 -7.923 -1.355 1.00 63.32 H new ATOM 126 N HIS A 8 9.660 -9.964 -5.747 1.00 13.11 N ATOM 127 CA HIS A 8 8.301 -10.492 -5.703 1.00 72.11 C ATOM 128 C HIS A 8 8.307 -12.016 -5.785 1.00 2.31 C ATOM 129 O HIS A 8 7.384 -12.676 -5.310 1.00 3.01 O ATOM 130 CB HIS A 8 7.468 -9.912 -6.847 1.00 4.12 C ATOM 131 CG HIS A 8 5.991 -9.993 -6.614 1.00 22.33 C ATOM 132 ND1 HIS A 8 5.065 -9.381 -7.432 1.00 23.02 N ATOM 133 CD2 HIS A 8 5.281 -10.622 -5.648 1.00 54.41 C ATOM 134 CE1 HIS A 8 3.849 -9.628 -6.979 1.00 2.35 C ATOM 135 NE2 HIS A 8 3.952 -10.379 -5.897 1.00 41.00 N ATOM 0 H HIS A 8 9.799 -9.212 -6.422 1.00 13.11 H new ATOM 0 HA HIS A 8 7.855 -10.198 -4.753 1.00 72.11 H new ATOM 0 HB2 HIS A 8 7.747 -8.869 -6.996 1.00 4.12 H new ATOM 0 HB3 HIS A 8 7.712 -10.442 -7.768 1.00 4.12 H new ATOM 0 HD2 HIS A 8 5.684 -11.206 -4.834 1.00 54.41 H new ATOM 0 HE1 HIS A 8 2.927 -9.276 -7.418 1.00 2.35 H new ATOM 0 HE2 HIS A 8 3.172 -10.723 -5.337 1.00 41.00 H new ATOM 143 N ASN A 9 9.354 -12.567 -6.391 1.00 52.52 N ATOM 144 CA ASN A 9 9.479 -14.012 -6.536 1.00 64.33 C ATOM 145 C ASN A 9 9.784 -14.669 -5.193 1.00 74.45 C ATOM 146 O ASN A 9 9.257 -15.738 -4.879 1.00 50.40 O ATOM 147 CB ASN A 9 10.580 -14.351 -7.544 1.00 2.14 C ATOM 148 CG ASN A 9 10.052 -14.466 -8.960 1.00 51.14 C ATOM 149 OD1 ASN A 9 9.936 -13.470 -9.674 1.00 51.33 O ATOM 150 ND2 ASN A 9 9.729 -15.686 -9.374 1.00 15.31 N ATOM 0 H ASN A 9 10.127 -12.034 -6.789 1.00 52.52 H new ATOM 0 HA ASN A 9 8.528 -14.399 -6.902 1.00 64.33 H new ATOM 0 HB2 ASN A 9 11.351 -13.581 -7.508 1.00 2.14 H new ATOM 0 HB3 ASN A 9 11.054 -15.290 -7.258 1.00 2.14 H new ATOM 0 HD21 ASN A 9 9.368 -15.825 -10.318 1.00 15.31 H new ATOM 0 HD22 ASN A 9 9.842 -16.483 -8.748 1.00 15.31 H new ATOM 157 N LEU A 10 10.636 -14.024 -4.405 1.00 32.00 N ATOM 158 CA LEU A 10 11.010 -14.545 -3.095 1.00 4.33 C ATOM 159 C LEU A 10 9.905 -14.296 -2.074 1.00 11.04 C ATOM 160 O LEU A 10 9.998 -14.729 -0.925 1.00 34.02 O ATOM 161 CB LEU A 10 12.313 -13.898 -2.621 1.00 22.24 C ATOM 162 CG LEU A 10 12.752 -14.239 -1.196 1.00 62.52 C ATOM 163 CD1 LEU A 10 12.764 -15.746 -0.988 1.00 2.12 C ATOM 164 CD2 LEU A 10 14.124 -13.648 -0.905 1.00 14.14 C ATOM 0 H LEU A 10 11.081 -13.139 -4.650 1.00 32.00 H new ATOM 0 HA LEU A 10 11.158 -15.621 -3.188 1.00 4.33 H new ATOM 0 HB2 LEU A 10 13.110 -14.190 -3.305 1.00 22.24 H new ATOM 0 HB3 LEU A 10 12.207 -12.816 -2.698 1.00 22.24 H new ATOM 0 HG LEU A 10 12.035 -13.802 -0.501 1.00 62.52 H new ATOM 0 HD11 LEU A 10 13.079 -15.970 0.031 1.00 2.12 H new ATOM 0 HD12 LEU A 10 11.763 -16.144 -1.155 1.00 2.12 H new ATOM 0 HD13 LEU A 10 13.459 -16.205 -1.691 1.00 2.12 H new ATOM 0 HD21 LEU A 10 14.420 -13.900 0.113 1.00 14.14 H new ATOM 0 HD22 LEU A 10 14.852 -14.056 -1.607 1.00 14.14 H new ATOM 0 HD23 LEU A 10 14.084 -12.564 -1.013 1.00 14.14 H new ATOM 176 N PHE A 11 8.858 -13.597 -2.501 1.00 22.43 N ATOM 177 CA PHE A 11 7.734 -13.292 -1.624 1.00 74.10 C ATOM 178 C PHE A 11 6.482 -14.047 -2.062 1.00 21.22 C ATOM 179 O PHE A 11 5.734 -14.564 -1.232 1.00 31.11 O ATOM 180 CB PHE A 11 7.459 -11.787 -1.618 1.00 13.15 C ATOM 181 CG PHE A 11 8.323 -11.024 -0.655 1.00 44.33 C ATOM 182 CD1 PHE A 11 7.939 -10.865 0.666 1.00 33.03 C ATOM 183 CD2 PHE A 11 9.521 -10.466 -1.072 1.00 50.42 C ATOM 184 CE1 PHE A 11 8.732 -10.163 1.553 1.00 2.45 C ATOM 185 CE2 PHE A 11 10.319 -9.762 -0.189 1.00 71.44 C ATOM 186 CZ PHE A 11 9.924 -9.612 1.125 1.00 3.45 C ATOM 0 H PHE A 11 8.765 -13.231 -3.449 1.00 22.43 H new ATOM 0 HA PHE A 11 7.995 -13.611 -0.615 1.00 74.10 H new ATOM 0 HB2 PHE A 11 7.613 -11.393 -2.623 1.00 13.15 H new ATOM 0 HB3 PHE A 11 6.412 -11.618 -1.367 1.00 13.15 H new ATOM 0 HD1 PHE A 11 7.009 -11.295 1.007 1.00 33.03 H new ATOM 0 HD2 PHE A 11 9.835 -10.582 -2.099 1.00 50.42 H new ATOM 0 HE1 PHE A 11 8.420 -10.045 2.580 1.00 2.45 H new ATOM 0 HE2 PHE A 11 11.250 -9.330 -0.527 1.00 71.44 H new ATOM 0 HZ PHE A 11 10.546 -9.065 1.818 1.00 3.45 H new ATOM 196 N ARG A 12 6.261 -14.106 -3.371 1.00 43.21 N ATOM 197 CA ARG A 12 5.100 -14.796 -3.920 1.00 0.41 C ATOM 198 C ARG A 12 4.950 -16.183 -3.303 1.00 21.11 C ATOM 199 O ARG A 12 3.851 -16.735 -3.249 1.00 12.05 O ATOM 200 CB ARG A 12 5.221 -14.912 -5.440 1.00 61.24 C ATOM 201 CG ARG A 12 6.251 -15.934 -5.893 1.00 21.32 C ATOM 202 CD ARG A 12 5.623 -17.303 -6.102 1.00 73.23 C ATOM 203 NE ARG A 12 6.156 -17.975 -7.284 1.00 52.05 N ATOM 204 CZ ARG A 12 5.623 -19.074 -7.808 1.00 44.41 C ATOM 205 NH1 ARG A 12 4.549 -19.621 -7.257 1.00 53.13 N ATOM 206 NH2 ARG A 12 6.166 -19.627 -8.885 1.00 52.44 N ATOM 0 H ARG A 12 6.871 -13.684 -4.071 1.00 43.21 H new ATOM 0 HA ARG A 12 4.213 -14.212 -3.677 1.00 0.41 H new ATOM 0 HB2 ARG A 12 4.249 -15.180 -5.854 1.00 61.24 H new ATOM 0 HB3 ARG A 12 5.484 -13.937 -5.850 1.00 61.24 H new ATOM 0 HG2 ARG A 12 6.713 -15.599 -6.821 1.00 21.32 H new ATOM 0 HG3 ARG A 12 7.045 -16.006 -5.150 1.00 21.32 H new ATOM 0 HD2 ARG A 12 5.801 -17.922 -5.222 1.00 73.23 H new ATOM 0 HD3 ARG A 12 4.543 -17.195 -6.203 1.00 73.23 H new ATOM 0 HE ARG A 12 6.983 -17.579 -7.732 1.00 52.05 H new ATOM 0 HH11 ARG A 12 4.129 -19.199 -6.429 1.00 53.13 H new ATOM 0 HH12 ARG A 12 4.142 -20.464 -7.661 1.00 53.13 H new ATOM 0 HH21 ARG A 12 6.993 -19.209 -9.311 1.00 52.44 H new ATOM 0 HH22 ARG A 12 5.757 -20.470 -9.287 1.00 52.44 H new ATOM 220 N LYS A 13 6.063 -16.742 -2.839 1.00 73.25 N ATOM 221 CA LYS A 13 6.057 -18.065 -2.225 1.00 53.35 C ATOM 222 C LYS A 13 6.274 -17.966 -0.719 1.00 33.11 C ATOM 223 O LYS A 13 5.656 -18.697 0.057 1.00 64.33 O ATOM 224 CB LYS A 13 7.141 -18.945 -2.851 1.00 40.01 C ATOM 225 CG LYS A 13 6.846 -20.432 -2.758 1.00 51.02 C ATOM 226 CD LYS A 13 8.099 -21.231 -2.441 1.00 1.50 C ATOM 227 CE LYS A 13 8.256 -22.417 -3.379 1.00 61.41 C ATOM 228 NZ LYS A 13 9.240 -23.408 -2.861 1.00 1.32 N ATOM 0 H LYS A 13 6.981 -16.299 -2.877 1.00 73.25 H new ATOM 0 HA LYS A 13 5.082 -18.518 -2.405 1.00 53.35 H new ATOM 0 HB2 LYS A 13 7.259 -18.671 -3.900 1.00 40.01 H new ATOM 0 HB3 LYS A 13 8.092 -18.740 -2.359 1.00 40.01 H new ATOM 0 HG2 LYS A 13 6.097 -20.607 -1.986 1.00 51.02 H new ATOM 0 HG3 LYS A 13 6.421 -20.779 -3.700 1.00 51.02 H new ATOM 0 HD2 LYS A 13 8.973 -20.585 -2.520 1.00 1.50 H new ATOM 0 HD3 LYS A 13 8.056 -21.584 -1.411 1.00 1.50 H new ATOM 0 HE2 LYS A 13 7.290 -22.902 -3.516 1.00 61.41 H new ATOM 0 HE3 LYS A 13 8.577 -22.065 -4.359 1.00 61.41 H new ATOM 0 HZ1 LYS A 13 9.318 -24.201 -3.529 1.00 1.32 H new ATOM 0 HZ2 LYS A 13 10.169 -22.952 -2.754 1.00 1.32 H new ATOM 0 HZ3 LYS A 13 8.921 -23.764 -1.937 1.00 1.32 H new ATOM 242 N LEU A 14 7.153 -17.058 -0.311 1.00 14.53 N ATOM 243 CA LEU A 14 7.450 -16.862 1.104 1.00 32.11 C ATOM 244 C LEU A 14 6.233 -16.317 1.846 1.00 63.51 C ATOM 245 O LEU A 14 5.834 -16.850 2.882 1.00 1.22 O ATOM 246 CB LEU A 14 8.632 -15.906 1.270 1.00 65.13 C ATOM 247 CG LEU A 14 8.944 -15.466 2.700 1.00 5.15 C ATOM 248 CD1 LEU A 14 8.063 -14.293 3.102 1.00 23.44 C ATOM 249 CD2 LEU A 14 8.764 -16.627 3.667 1.00 32.21 C ATOM 0 H LEU A 14 7.673 -16.446 -0.940 1.00 14.53 H new ATOM 0 HA LEU A 14 7.710 -17.830 1.532 1.00 32.11 H new ATOM 0 HB2 LEU A 14 9.520 -16.383 0.856 1.00 65.13 H new ATOM 0 HB3 LEU A 14 8.440 -15.016 0.671 1.00 65.13 H new ATOM 0 HG LEU A 14 9.984 -15.143 2.741 1.00 5.15 H new ATOM 0 HD11 LEU A 14 8.299 -13.994 4.123 1.00 23.44 H new ATOM 0 HD12 LEU A 14 8.242 -13.456 2.428 1.00 23.44 H new ATOM 0 HD13 LEU A 14 7.015 -14.588 3.044 1.00 23.44 H new ATOM 0 HD21 LEU A 14 8.991 -16.295 4.680 1.00 32.21 H new ATOM 0 HD22 LEU A 14 7.734 -16.981 3.623 1.00 32.21 H new ATOM 0 HD23 LEU A 14 9.438 -17.438 3.392 1.00 32.21 H new ATOM 261 N THR A 15 5.646 -15.253 1.307 1.00 35.54 N ATOM 262 CA THR A 15 4.474 -14.637 1.917 1.00 71.21 C ATOM 263 C THR A 15 3.207 -14.977 1.140 1.00 21.02 C ATOM 264 O THR A 15 2.215 -14.250 1.201 1.00 4.53 O ATOM 265 CB THR A 15 4.620 -13.106 1.993 1.00 4.33 C ATOM 266 OG1 THR A 15 3.487 -12.538 2.660 1.00 43.23 O ATOM 267 CG2 THR A 15 4.751 -12.505 0.602 1.00 52.40 C ATOM 0 H THR A 15 5.963 -14.800 0.450 1.00 35.54 H new ATOM 0 HA THR A 15 4.396 -15.038 2.928 1.00 71.21 H new ATOM 0 HB THR A 15 5.525 -12.877 2.556 1.00 4.33 H new ATOM 0 HG1 THR A 15 2.663 -12.857 2.235 1.00 43.23 H new ATOM 0 HG21 THR A 15 4.853 -11.423 0.681 1.00 52.40 H new ATOM 0 HG22 THR A 15 5.631 -12.917 0.109 1.00 52.40 H new ATOM 0 HG23 THR A 15 3.863 -12.744 0.017 1.00 52.40 H new ATOM 275 N HIS A 16 3.246 -16.087 0.410 1.00 31.21 N ATOM 276 CA HIS A 16 2.099 -16.524 -0.378 1.00 62.23 C ATOM 277 C HIS A 16 0.832 -16.546 0.471 1.00 23.35 C ATOM 278 O HIS A 16 -0.273 -16.372 -0.041 1.00 75.40 O ATOM 279 CB HIS A 16 2.357 -17.912 -0.967 1.00 10.25 C ATOM 280 CG HIS A 16 2.230 -19.019 0.034 1.00 65.33 C ATOM 281 ND1 HIS A 16 1.295 -20.027 -0.073 1.00 51.40 N ATOM 282 CD2 HIS A 16 2.930 -19.275 1.164 1.00 34.51 C ATOM 283 CE1 HIS A 16 1.423 -20.853 0.949 1.00 32.43 C ATOM 284 NE2 HIS A 16 2.408 -20.420 1.715 1.00 63.33 N ATOM 0 H HIS A 16 4.059 -16.700 0.348 1.00 31.21 H new ATOM 0 HA HIS A 16 1.957 -15.813 -1.192 1.00 62.23 H new ATOM 0 HB2 HIS A 16 1.655 -18.088 -1.782 1.00 10.25 H new ATOM 0 HB3 HIS A 16 3.358 -17.935 -1.397 1.00 10.25 H new ATOM 0 HD2 HIS A 16 3.746 -18.689 1.559 1.00 34.51 H new ATOM 0 HE1 HIS A 16 0.824 -21.733 1.128 1.00 32.43 H new ATOM 0 HE2 HIS A 16 2.729 -20.864 2.576 1.00 63.33 H new ATOM 292 N ARG A 17 1.002 -16.762 1.772 1.00 55.21 N ATOM 293 CA ARG A 17 -0.128 -16.809 2.692 1.00 14.40 C ATOM 294 C ARG A 17 -0.857 -15.468 2.727 1.00 73.55 C ATOM 295 O ARG A 17 -2.061 -15.410 2.983 1.00 62.54 O ATOM 296 CB ARG A 17 0.347 -17.179 4.098 1.00 35.32 C ATOM 297 CG ARG A 17 1.439 -16.267 4.632 1.00 31.42 C ATOM 298 CD ARG A 17 0.933 -15.402 5.776 1.00 55.15 C ATOM 299 NE ARG A 17 0.523 -16.201 6.927 1.00 75.20 N ATOM 300 CZ ARG A 17 0.381 -15.707 8.152 1.00 64.01 C ATOM 301 NH1 ARG A 17 0.616 -14.423 8.383 1.00 13.32 N ATOM 302 NH2 ARG A 17 0.005 -16.498 9.148 1.00 33.04 N ATOM 0 H ARG A 17 1.911 -16.907 2.212 1.00 55.21 H new ATOM 0 HA ARG A 17 -0.821 -17.571 2.337 1.00 14.40 H new ATOM 0 HB2 ARG A 17 -0.504 -17.150 4.779 1.00 35.32 H new ATOM 0 HB3 ARG A 17 0.714 -18.205 4.090 1.00 35.32 H new ATOM 0 HG2 ARG A 17 2.281 -16.868 4.974 1.00 31.42 H new ATOM 0 HG3 ARG A 17 1.808 -15.630 3.828 1.00 31.42 H new ATOM 0 HD2 ARG A 17 1.716 -14.706 6.078 1.00 55.15 H new ATOM 0 HD3 ARG A 17 0.090 -14.803 5.432 1.00 55.15 H new ATOM 0 HE ARG A 17 0.335 -17.193 6.783 1.00 75.20 H new ATOM 0 HH11 ARG A 17 0.906 -13.812 7.619 1.00 13.32 H new ATOM 0 HH12 ARG A 17 0.506 -14.046 9.324 1.00 13.32 H new ATOM 0 HH21 ARG A 17 -0.175 -17.487 8.974 1.00 33.04 H new ATOM 0 HH22 ARG A 17 -0.104 -16.118 10.088 1.00 33.04 H new ATOM 316 N LEU A 18 -0.121 -14.394 2.468 1.00 42.41 N ATOM 317 CA LEU A 18 -0.696 -13.053 2.470 1.00 74.24 C ATOM 318 C LEU A 18 -0.876 -12.536 1.046 1.00 51.10 C ATOM 319 O LEU A 18 -1.870 -11.879 0.734 1.00 45.03 O ATOM 320 CB LEU A 18 0.194 -12.096 3.264 1.00 53.42 C ATOM 321 CG LEU A 18 0.121 -10.622 2.862 1.00 60.25 C ATOM 322 CD1 LEU A 18 -1.295 -10.093 3.027 1.00 10.23 C ATOM 323 CD2 LEU A 18 1.101 -9.796 3.682 1.00 34.24 C ATOM 0 H LEU A 18 0.876 -14.425 2.254 1.00 42.41 H new ATOM 0 HA LEU A 18 -1.676 -13.105 2.945 1.00 74.24 H new ATOM 0 HB2 LEU A 18 -0.069 -12.178 4.319 1.00 53.42 H new ATOM 0 HB3 LEU A 18 1.228 -12.428 3.167 1.00 53.42 H new ATOM 0 HG LEU A 18 0.397 -10.538 1.811 1.00 60.25 H new ATOM 0 HD11 LEU A 18 -1.327 -9.043 2.736 1.00 10.23 H new ATOM 0 HD12 LEU A 18 -1.973 -10.666 2.395 1.00 10.23 H new ATOM 0 HD13 LEU A 18 -1.601 -10.191 4.069 1.00 10.23 H new ATOM 0 HD21 LEU A 18 1.035 -8.750 3.382 1.00 34.24 H new ATOM 0 HD22 LEU A 18 0.856 -9.886 4.740 1.00 34.24 H new ATOM 0 HD23 LEU A 18 2.115 -10.159 3.512 1.00 34.24 H new ATOM 335 N PHE A 19 0.090 -12.838 0.186 1.00 65.33 N ATOM 336 CA PHE A 19 0.039 -12.405 -1.206 1.00 14.02 C ATOM 337 C PHE A 19 -0.538 -13.502 -2.096 1.00 22.11 C ATOM 338 O PHE A 19 -0.221 -13.584 -3.283 1.00 11.32 O ATOM 339 CB PHE A 19 1.436 -12.018 -1.694 1.00 62.21 C ATOM 340 CG PHE A 19 1.530 -10.600 -2.181 1.00 71.41 C ATOM 341 CD1 PHE A 19 0.810 -10.186 -3.290 1.00 61.02 C ATOM 342 CD2 PHE A 19 2.337 -9.682 -1.530 1.00 22.13 C ATOM 343 CE1 PHE A 19 0.895 -8.882 -3.741 1.00 23.32 C ATOM 344 CE2 PHE A 19 2.426 -8.377 -1.975 1.00 41.34 C ATOM 345 CZ PHE A 19 1.703 -7.976 -3.082 1.00 22.21 C ATOM 0 H PHE A 19 0.919 -13.381 0.428 1.00 65.33 H new ATOM 0 HA PHE A 19 -0.613 -11.533 -1.265 1.00 14.02 H new ATOM 0 HB2 PHE A 19 2.149 -12.163 -0.882 1.00 62.21 H new ATOM 0 HB3 PHE A 19 1.730 -12.691 -2.500 1.00 62.21 H new ATOM 0 HD1 PHE A 19 0.175 -10.890 -3.808 1.00 61.02 H new ATOM 0 HD2 PHE A 19 2.904 -9.990 -0.664 1.00 22.13 H new ATOM 0 HE1 PHE A 19 0.330 -8.572 -4.608 1.00 23.32 H new ATOM 0 HE2 PHE A 19 3.060 -7.671 -1.458 1.00 41.34 H new ATOM 0 HZ PHE A 19 1.769 -6.956 -3.431 1.00 22.21 H new ATOM 355 N ARG A 20 -1.385 -14.344 -1.513 1.00 54.05 N ATOM 356 CA ARG A 20 -2.005 -15.437 -2.252 1.00 60.43 C ATOM 357 C ARG A 20 -2.687 -14.922 -3.516 1.00 43.14 C ATOM 358 O ARG A 20 -2.784 -15.635 -4.516 1.00 12.54 O ATOM 359 CB ARG A 20 -3.023 -16.164 -1.371 1.00 62.24 C ATOM 360 CG ARG A 20 -3.657 -17.372 -2.042 1.00 43.23 C ATOM 361 CD ARG A 20 -2.639 -18.478 -2.275 1.00 52.44 C ATOM 362 NE ARG A 20 -3.035 -19.729 -1.635 1.00 70.35 N ATOM 363 CZ ARG A 20 -4.009 -20.511 -2.089 1.00 44.22 C ATOM 364 NH1 ARG A 20 -4.682 -20.172 -3.180 1.00 3.40 N ATOM 365 NH2 ARG A 20 -4.310 -21.635 -1.452 1.00 13.23 N ATOM 0 H ARG A 20 -1.657 -14.290 -0.532 1.00 54.05 H new ATOM 0 HA ARG A 20 -1.221 -16.136 -2.542 1.00 60.43 H new ATOM 0 HB2 ARG A 20 -2.532 -16.485 -0.452 1.00 62.24 H new ATOM 0 HB3 ARG A 20 -3.808 -15.464 -1.085 1.00 62.24 H new ATOM 0 HG2 ARG A 20 -4.470 -17.749 -1.422 1.00 43.23 H new ATOM 0 HG3 ARG A 20 -4.095 -17.073 -2.994 1.00 43.23 H new ATOM 0 HD2 ARG A 20 -2.519 -18.641 -3.346 1.00 52.44 H new ATOM 0 HD3 ARG A 20 -1.669 -18.165 -1.890 1.00 52.44 H new ATOM 0 HE ARG A 20 -2.537 -20.019 -0.793 1.00 70.35 H new ATOM 0 HH11 ARG A 20 -4.453 -19.309 -3.673 1.00 3.40 H new ATOM 0 HH12 ARG A 20 -5.429 -20.774 -3.526 1.00 3.40 H new ATOM 0 HH21 ARG A 20 -3.794 -21.900 -0.613 1.00 13.23 H new ATOM 0 HH22 ARG A 20 -5.058 -22.235 -1.801 1.00 13.23 H new ATOM 379 N ARG A 21 -3.157 -13.680 -3.464 1.00 61.04 N ATOM 380 CA ARG A 21 -3.831 -13.070 -4.604 1.00 41.12 C ATOM 381 C ARG A 21 -2.931 -13.078 -5.836 1.00 62.03 C ATOM 382 O ARG A 21 -2.927 -14.038 -6.608 1.00 3.54 O ATOM 383 CB ARG A 21 -4.245 -11.635 -4.271 1.00 64.31 C ATOM 384 CG ARG A 21 -3.077 -10.665 -4.205 1.00 0.54 C ATOM 385 CD ARG A 21 -3.279 -9.624 -3.114 1.00 23.42 C ATOM 386 NE ARG A 21 -4.273 -8.623 -3.490 1.00 10.14 N ATOM 387 CZ ARG A 21 -4.040 -7.645 -4.358 1.00 64.31 C ATOM 388 NH1 ARG A 21 -2.852 -7.539 -4.938 1.00 1.53 N ATOM 389 NH2 ARG A 21 -4.995 -6.772 -4.649 1.00 35.12 N ATOM 0 H ARG A 21 -3.084 -13.077 -2.645 1.00 61.04 H new ATOM 0 HA ARG A 21 -4.723 -13.657 -4.823 1.00 41.12 H new ATOM 0 HB2 ARG A 21 -4.954 -11.287 -5.022 1.00 64.31 H new ATOM 0 HB3 ARG A 21 -4.766 -11.629 -3.314 1.00 64.31 H new ATOM 0 HG2 ARG A 21 -2.155 -11.216 -4.018 1.00 0.54 H new ATOM 0 HG3 ARG A 21 -2.961 -10.167 -5.168 1.00 0.54 H new ATOM 0 HD2 ARG A 21 -3.592 -10.119 -2.195 1.00 23.42 H new ATOM 0 HD3 ARG A 21 -2.330 -9.131 -2.903 1.00 23.42 H new ATOM 0 HE ARG A 21 -5.197 -8.678 -3.063 1.00 10.14 H new ATOM 0 HH11 ARG A 21 -2.115 -8.209 -4.718 1.00 1.53 H new ATOM 0 HH12 ARG A 21 -2.675 -6.787 -5.604 1.00 1.53 H new ATOM 0 HH21 ARG A 21 -5.910 -6.851 -4.206 1.00 35.12 H new ATOM 0 HH22 ARG A 21 -4.814 -6.022 -5.316 1.00 35.12 H new TER 403 ARG A 21