USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 76:sc= 0.0988 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0.545 (180deg=0.351) USER MOD Single : A 31 HIS : no HD1:sc= 0.0033 K(o=0.0033,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.122 13.165 23.404 1.00 0.00 N ATOM 2 CA ALA A 1 12.916 14.290 22.884 1.00 0.00 C ATOM 3 C ALA A 1 14.277 13.804 22.390 1.00 0.00 C ATOM 4 O ALA A 1 15.253 13.819 23.140 1.00 0.00 O ATOM 5 CB ALA A 1 13.042 15.391 23.950 1.00 0.00 C ATOM 0 H1 ALA A 1 11.200 13.515 23.735 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.976 12.465 22.649 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.628 12.720 24.196 1.00 0.00 H new ATOM 0 HA ALA A 1 12.402 14.725 22.027 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.632 16.217 23.552 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.049 15.751 24.220 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.535 14.987 24.834 1.00 0.00 H new ATOM 13 N PHE A 2 14.350 13.366 21.130 1.00 0.00 N ATOM 14 CA PHE A 2 15.569 12.839 20.497 1.00 0.00 C ATOM 15 C PHE A 2 15.928 13.621 19.215 1.00 0.00 C ATOM 16 O PHE A 2 15.167 14.481 18.769 1.00 0.00 O ATOM 17 CB PHE A 2 15.391 11.326 20.282 1.00 0.00 C ATOM 18 CG PHE A 2 15.013 10.551 21.536 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.928 10.448 22.603 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.745 9.946 21.654 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.578 9.757 23.777 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.391 9.259 22.830 1.00 0.00 C ATOM 23 CZ PHE A 2 14.308 9.164 23.891 1.00 0.00 C ATOM 0 H PHE A 2 13.545 13.367 20.504 1.00 0.00 H new ATOM 0 HA PHE A 2 16.430 12.983 21.150 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.622 11.167 19.526 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.319 10.917 19.883 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.904 10.903 22.519 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.041 10.010 20.837 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.284 9.682 24.591 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.415 8.805 22.917 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.037 8.636 24.793 1.00 0.00 H new ATOM 33 N CYS A 3 17.111 13.384 18.642 1.00 0.00 N ATOM 34 CA CYS A 3 17.659 14.177 17.537 1.00 0.00 C ATOM 35 C CYS A 3 16.960 13.933 16.180 1.00 0.00 C ATOM 36 O CYS A 3 17.094 12.856 15.597 1.00 0.00 O ATOM 37 CB CYS A 3 19.159 13.866 17.435 1.00 0.00 C ATOM 38 SG CYS A 3 20.170 14.579 18.753 1.00 0.00 S ATOM 0 H CYS A 3 17.725 12.624 18.937 1.00 0.00 H new ATOM 0 HA CYS A 3 17.483 15.229 17.760 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.293 12.784 17.438 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.527 14.230 16.476 1.00 0.00 H new ATOM 43 N ASN A 4 16.330 14.976 15.618 1.00 0.00 N ATOM 44 CA ASN A 4 15.736 14.978 14.267 1.00 0.00 C ATOM 45 C ASN A 4 16.781 14.865 13.151 1.00 0.00 C ATOM 46 O ASN A 4 16.646 14.196 12.128 1.00 0.00 O ATOM 47 CB ASN A 4 14.964 16.296 14.065 1.00 0.00 C ATOM 48 CG ASN A 4 13.661 16.407 14.827 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.544 17.092 15.837 1.00 0.00 O ATOM 50 ND2 ASN A 4 12.622 15.814 14.307 1.00 0.00 N ATOM 0 H ASN A 4 16.215 15.867 16.102 1.00 0.00 H new ATOM 0 HA ASN A 4 15.085 14.106 14.204 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.609 17.124 14.359 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.755 16.416 13.002 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.705 15.919 14.741 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.727 15.246 13.467 1.00 0.00 H new ATOM 57 N LEU A 5 17.806 15.656 13.404 1.00 0.00 N ATOM 58 CA LEU A 5 18.989 16.038 12.651 1.00 0.00 C ATOM 59 C LEU A 5 18.672 16.783 11.350 1.00 0.00 C ATOM 60 O LEU A 5 19.175 17.883 11.151 1.00 0.00 O ATOM 61 CB LEU A 5 19.878 14.800 12.529 1.00 0.00 C ATOM 62 CG LEU A 5 21.235 14.974 11.839 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.145 15.122 10.319 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.053 16.121 12.438 1.00 0.00 C ATOM 0 H LEU A 5 17.828 16.129 14.307 1.00 0.00 H new ATOM 0 HA LEU A 5 19.559 16.799 13.184 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.057 14.413 13.532 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.320 14.036 11.988 1.00 0.00 H new ATOM 0 HG LEU A 5 21.759 14.038 12.033 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.146 15.241 9.905 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.680 14.233 9.894 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.545 15.998 10.074 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.005 16.202 11.913 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.501 17.055 12.333 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.236 15.924 13.494 1.00 0.00 H new ATOM 76 N ARG A 6 17.765 16.269 10.519 1.00 0.00 N ATOM 77 CA ARG A 6 17.382 16.918 9.248 1.00 0.00 C ATOM 78 C ARG A 6 16.517 18.150 9.506 1.00 0.00 C ATOM 79 O ARG A 6 16.922 19.256 9.164 1.00 0.00 O ATOM 80 CB ARG A 6 16.744 15.902 8.285 1.00 0.00 C ATOM 81 CG ARG A 6 16.341 16.447 6.898 1.00 0.00 C ATOM 82 CD ARG A 6 17.503 16.584 5.900 1.00 0.00 C ATOM 83 NE ARG A 6 18.407 17.717 6.184 1.00 0.00 N ATOM 84 CZ ARG A 6 18.467 18.860 5.526 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.464 19.657 5.751 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.592 19.244 4.643 1.00 0.00 N ATOM 0 H ARG A 6 17.272 15.394 10.700 1.00 0.00 H new ATOM 0 HA ARG A 6 18.279 17.282 8.747 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.444 15.079 8.141 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.857 15.486 8.762 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.587 15.788 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.874 17.423 7.028 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.082 15.661 5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.095 16.701 4.896 1.00 0.00 H new ATOM 0 HE ARG A 6 19.050 17.605 6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.183 19.396 6.426 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.529 20.545 5.253 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.796 18.647 4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.703 20.142 4.173 1.00 0.00 H new ATOM 100 N ARG A 7 15.392 18.006 10.218 1.00 0.00 N ATOM 101 CA ARG A 7 14.572 19.153 10.677 1.00 0.00 C ATOM 102 C ARG A 7 15.357 20.088 11.604 1.00 0.00 C ATOM 103 O ARG A 7 15.170 21.300 11.540 1.00 0.00 O ATOM 104 CB ARG A 7 13.251 18.657 11.289 1.00 0.00 C ATOM 105 CG ARG A 7 12.341 18.077 10.191 1.00 0.00 C ATOM 106 CD ARG A 7 11.278 17.116 10.737 1.00 0.00 C ATOM 107 NE ARG A 7 10.576 16.463 9.618 1.00 0.00 N ATOM 108 CZ ARG A 7 9.586 16.974 8.912 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.009 18.090 9.242 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.156 16.391 7.839 1.00 0.00 N ATOM 0 H ARG A 7 15.019 17.098 10.495 1.00 0.00 H new ATOM 0 HA ARG A 7 14.314 19.761 9.810 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.454 17.896 12.043 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.745 19.479 11.794 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.848 18.895 9.666 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.954 17.553 9.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.746 16.365 11.373 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.566 17.661 11.357 1.00 0.00 H new ATOM 0 HE ARG A 7 10.886 15.525 9.365 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.319 18.599 10.070 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.246 18.457 8.673 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.584 15.520 7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.389 16.803 7.307 1.00 0.00 H new ATOM 124 N CYS A 8 16.297 19.554 12.389 1.00 0.00 N ATOM 125 CA CYS A 8 17.271 20.384 13.116 1.00 0.00 C ATOM 126 C CYS A 8 18.125 21.276 12.172 1.00 0.00 C ATOM 127 O CYS A 8 18.149 22.492 12.346 1.00 0.00 O ATOM 128 CB CYS A 8 18.142 19.489 14.005 1.00 0.00 C ATOM 129 SG CYS A 8 19.375 20.369 14.997 1.00 0.00 S ATOM 0 H CYS A 8 16.407 18.551 12.540 1.00 0.00 H new ATOM 0 HA CYS A 8 16.719 21.080 13.748 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.493 18.925 14.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.655 18.764 13.374 1.00 0.00 H new ATOM 134 N GLU A 9 18.769 20.717 11.135 1.00 0.00 N ATOM 135 CA GLU A 9 19.545 21.473 10.128 1.00 0.00 C ATOM 136 C GLU A 9 18.710 22.506 9.348 1.00 0.00 C ATOM 137 O GLU A 9 19.222 23.582 9.021 1.00 0.00 O ATOM 138 CB GLU A 9 20.183 20.511 9.105 1.00 0.00 C ATOM 139 CG GLU A 9 21.443 19.765 9.582 1.00 0.00 C ATOM 140 CD GLU A 9 21.955 18.756 8.535 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.338 18.613 7.455 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.039 18.155 8.737 1.00 0.00 O1- ATOM 0 H GLU A 9 18.768 19.711 10.966 1.00 0.00 H new ATOM 0 HA GLU A 9 20.303 22.012 10.696 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.436 19.773 8.813 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.437 21.079 8.210 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.229 20.487 9.802 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.222 19.241 10.512 1.00 0.00 H new ATOM 149 N LEU A 10 17.435 22.206 9.061 1.00 0.00 N ATOM 150 CA LEU A 10 16.496 23.140 8.421 1.00 0.00 C ATOM 151 C LEU A 10 16.188 24.342 9.319 1.00 0.00 C ATOM 152 O LEU A 10 16.245 25.485 8.862 1.00 0.00 O ATOM 153 CB LEU A 10 15.185 22.421 8.057 1.00 0.00 C ATOM 154 CG LEU A 10 15.324 21.337 6.979 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.994 20.605 6.793 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.740 21.934 5.631 1.00 0.00 C ATOM 0 H LEU A 10 17.021 21.297 9.269 1.00 0.00 H new ATOM 0 HA LEU A 10 16.975 23.507 7.514 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.774 21.967 8.958 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.463 23.163 7.716 1.00 0.00 H new ATOM 0 HG LEU A 10 16.096 20.645 7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.105 19.839 6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.701 20.138 7.733 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.227 21.316 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.829 21.138 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.988 22.651 5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.700 22.439 5.737 1.00 0.00 H new ATOM 168 N SER A 11 15.895 24.105 10.600 1.00 0.00 N ATOM 169 CA SER A 11 15.667 25.190 11.564 1.00 0.00 C ATOM 170 C SER A 11 16.943 26.011 11.808 1.00 0.00 C ATOM 171 O SER A 11 16.883 27.242 11.811 1.00 0.00 O ATOM 172 CB SER A 11 15.095 24.657 12.884 1.00 0.00 C ATOM 173 OG SER A 11 13.873 23.961 12.679 1.00 0.00 O ATOM 0 H SER A 11 15.809 23.169 10.997 1.00 0.00 H new ATOM 0 HA SER A 11 14.926 25.858 11.125 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.820 23.992 13.353 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.932 25.486 13.572 1.00 0.00 H new ATOM 0 HG SER A 11 14.060 23.078 12.296 1.00 0.00 H new ATOM 179 N CYS A 12 18.113 25.372 11.930 1.00 0.00 N ATOM 180 CA CYS A 12 19.401 26.060 12.102 1.00 0.00 C ATOM 181 C CYS A 12 19.743 27.014 10.940 1.00 0.00 C ATOM 182 O CYS A 12 20.376 28.053 11.162 1.00 0.00 O ATOM 183 CB CYS A 12 20.513 25.019 12.275 1.00 0.00 C ATOM 184 SG CYS A 12 20.533 24.124 13.853 1.00 0.00 S ATOM 0 H CYS A 12 18.194 24.355 11.912 1.00 0.00 H new ATOM 0 HA CYS A 12 19.317 26.681 12.994 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.429 24.290 11.469 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.473 25.520 12.153 1.00 0.00 H new ATOM 189 N ARG A 13 19.263 26.728 9.718 1.00 0.00 N ATOM 190 CA ARG A 13 19.465 27.588 8.542 1.00 0.00 C ATOM 191 C ARG A 13 18.866 28.994 8.693 1.00 0.00 C ATOM 192 O ARG A 13 19.327 29.904 8.009 1.00 0.00 O ATOM 193 CB ARG A 13 18.918 26.901 7.279 1.00 0.00 C ATOM 194 CG ARG A 13 19.624 27.422 6.013 1.00 0.00 C ATOM 195 CD ARG A 13 18.900 27.016 4.734 1.00 0.00 C ATOM 196 NE ARG A 13 19.008 25.584 4.417 1.00 0.00 N ATOM 197 CZ ARG A 13 18.382 25.019 3.402 1.00 0.00 C ATOM 198 NH1 ARG A 13 17.574 25.672 2.621 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 18.543 23.764 3.120 1.00 0.00 N ATOM 0 H ARG A 13 18.720 25.888 9.518 1.00 0.00 H new ATOM 0 HA ARG A 13 20.542 27.729 8.448 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.057 25.823 7.359 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.846 27.079 7.200 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.692 28.509 6.059 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.645 27.040 5.986 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.846 27.279 4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.302 27.594 3.902 1.00 0.00 H new ATOM 0 HE ARG A 13 19.596 24.999 5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.401 26.665 2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.113 25.192 1.848 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.165 23.189 3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.047 23.351 2.330 1.00 0.00 H new ATOM 213 N SER A 14 17.937 29.232 9.626 1.00 0.00 N ATOM 214 CA SER A 14 17.424 30.593 9.894 1.00 0.00 C ATOM 215 C SER A 14 18.529 31.593 10.290 1.00 0.00 C ATOM 216 O SER A 14 18.417 32.781 9.988 1.00 0.00 O ATOM 217 CB SER A 14 16.339 30.553 10.974 1.00 0.00 C ATOM 218 OG SER A 14 15.846 31.856 11.240 1.00 0.00 O ATOM 0 H SER A 14 17.522 28.506 10.210 1.00 0.00 H new ATOM 0 HA SER A 14 16.998 30.951 8.957 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.521 29.909 10.651 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.745 30.119 11.888 1.00 0.00 H new ATOM 0 HG SER A 14 15.153 31.809 11.931 1.00 0.00 H new ATOM 224 N LEU A 15 19.626 31.109 10.889 1.00 0.00 N ATOM 225 CA LEU A 15 20.847 31.874 11.194 1.00 0.00 C ATOM 226 C LEU A 15 22.055 31.382 10.360 1.00 0.00 C ATOM 227 O LEU A 15 23.211 31.554 10.737 1.00 0.00 O ATOM 228 CB LEU A 15 21.100 31.840 12.717 1.00 0.00 C ATOM 229 CG LEU A 15 19.924 32.314 13.594 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.271 32.126 15.071 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.570 33.786 13.372 1.00 0.00 C ATOM 0 H LEU A 15 19.691 30.136 11.187 1.00 0.00 H new ATOM 0 HA LEU A 15 20.708 32.915 10.903 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.356 30.820 13.003 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.969 32.460 12.938 1.00 0.00 H new ATOM 0 HG LEU A 15 19.063 31.710 13.308 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.437 32.462 15.686 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.465 31.072 15.268 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.159 32.710 15.313 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.735 34.061 14.017 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.433 34.408 13.611 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.289 33.940 12.330 1.00 0.00 H new ATOM 243 N GLY A 16 21.784 30.707 9.238 1.00 0.00 N ATOM 244 CA GLY A 16 22.764 30.118 8.311 1.00 0.00 C ATOM 245 C GLY A 16 23.462 28.833 8.789 1.00 0.00 C ATOM 246 O GLY A 16 24.155 28.189 7.998 1.00 0.00 O ATOM 0 H GLY A 16 20.824 30.547 8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.259 29.904 7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.529 30.865 8.100 1.00 0.00 H new ATOM 250 N LEU A 17 23.273 28.447 10.054 1.00 0.00 N ATOM 251 CA LEU A 17 24.006 27.386 10.757 1.00 0.00 C ATOM 252 C LEU A 17 23.626 25.975 10.282 1.00 0.00 C ATOM 253 O LEU A 17 22.546 25.751 9.725 1.00 0.00 O ATOM 254 CB LEU A 17 23.738 27.453 12.286 1.00 0.00 C ATOM 255 CG LEU A 17 23.636 28.839 12.939 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.001 28.835 14.328 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.001 29.479 13.081 1.00 0.00 C ATOM 0 H LEU A 17 22.569 28.887 10.647 1.00 0.00 H new ATOM 0 HA LEU A 17 25.058 27.561 10.532 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.808 26.920 12.486 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.534 26.904 12.789 1.00 0.00 H new ATOM 0 HG LEU A 17 22.991 29.402 12.264 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.968 29.853 14.716 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.988 28.438 14.264 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.593 28.211 14.997 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.897 30.459 13.546 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.636 28.848 13.703 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.454 29.591 12.096 1.00 0.00 H new ATOM 269 N LEU A 18 24.490 25.004 10.569 1.00 0.00 N ATOM 270 CA LEU A 18 24.179 23.571 10.480 1.00 0.00 C ATOM 271 C LEU A 18 23.859 23.031 11.879 1.00 0.00 C ATOM 272 O LEU A 18 24.349 23.546 12.884 1.00 0.00 O ATOM 273 CB LEU A 18 25.319 22.769 9.824 1.00 0.00 C ATOM 274 CG LEU A 18 25.425 22.914 8.295 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.590 22.058 7.792 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.166 22.434 7.564 1.00 0.00 C ATOM 0 H LEU A 18 25.445 25.190 10.876 1.00 0.00 H new ATOM 0 HA LEU A 18 23.307 23.450 9.838 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.264 23.080 10.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.185 21.714 10.065 1.00 0.00 H new ATOM 0 HG LEU A 18 25.567 23.975 8.089 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.672 22.155 6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.516 22.394 8.258 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.412 21.014 8.050 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.299 22.560 6.490 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.995 21.381 7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.308 23.019 7.895 1.00 0.00 H new ATOM 288 N GLY A 19 23.043 21.978 11.925 1.00 0.00 N ATOM 289 CA GLY A 19 22.694 21.242 13.143 1.00 0.00 C ATOM 290 C GLY A 19 23.514 19.957 13.296 1.00 0.00 C ATOM 291 O GLY A 19 23.776 19.270 12.305 1.00 0.00 O ATOM 0 H GLY A 19 22.592 21.601 11.091 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.857 21.881 14.011 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.633 20.994 13.124 1.00 0.00 H new ATOM 295 N LYS A 20 23.915 19.626 14.528 1.00 0.00 N ATOM 296 CA LYS A 20 24.571 18.358 14.895 1.00 0.00 C ATOM 297 C LYS A 20 23.992 17.826 16.213 1.00 0.00 C ATOM 298 O LYS A 20 23.710 18.597 17.131 1.00 0.00 O ATOM 299 CB LYS A 20 26.108 18.520 14.969 1.00 0.00 C ATOM 300 CG LYS A 20 26.815 18.645 13.600 1.00 0.00 C ATOM 301 CD LYS A 20 27.044 20.088 13.106 1.00 0.00 C ATOM 302 CE LYS A 20 27.561 20.109 11.656 1.00 0.00 C ATOM 303 NZ LYS A 20 29.036 19.979 11.544 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.790 20.250 15.325 1.00 0.00 H new ATOM 0 HA LYS A 20 24.368 17.624 14.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.337 19.405 15.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.524 17.664 15.500 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.780 18.142 13.661 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.224 18.113 12.855 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.111 20.648 13.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.761 20.588 13.757 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.091 19.297 11.101 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.251 21.041 11.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.311 20.001 10.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.493 20.767 12.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.338 19.078 11.966 1.00 0.00 H new ATOM 317 N CYS A 21 23.783 16.513 16.304 1.00 0.00 N ATOM 318 CA CYS A 21 23.326 15.842 17.523 1.00 0.00 C ATOM 319 C CYS A 21 24.467 15.723 18.539 1.00 0.00 C ATOM 320 O CYS A 21 25.534 15.209 18.202 1.00 0.00 O ATOM 321 CB CYS A 21 22.768 14.457 17.185 1.00 0.00 C ATOM 322 SG CYS A 21 21.951 13.615 18.568 1.00 0.00 S ATOM 0 H CYS A 21 23.928 15.875 15.522 1.00 0.00 H new ATOM 0 HA CYS A 21 22.533 16.442 17.970 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.056 14.556 16.366 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.583 13.829 16.825 1.00 0.00 H new ATOM 327 N ILE A 22 24.244 16.155 19.782 1.00 0.00 N ATOM 328 CA ILE A 22 25.210 15.990 20.876 1.00 0.00 C ATOM 329 C ILE A 22 24.432 15.611 22.141 1.00 0.00 C ATOM 330 O ILE A 22 23.579 16.375 22.593 1.00 0.00 O ATOM 331 CB ILE A 22 26.080 17.258 21.084 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.623 17.880 19.771 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.245 16.910 22.029 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.396 19.193 19.961 1.00 0.00 C ATOM 0 H ILE A 22 23.386 16.631 20.061 1.00 0.00 H new ATOM 0 HA ILE A 22 25.914 15.196 20.626 1.00 0.00 H new ATOM 0 HB ILE A 22 25.433 18.019 21.519 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.276 17.156 19.284 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.786 18.060 19.096 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.865 17.793 22.183 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.848 16.573 22.987 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.848 16.117 21.587 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.739 19.557 18.992 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.743 19.937 20.418 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.256 19.019 20.608 1.00 0.00 H new ATOM 346 N GLY A 23 24.676 14.423 22.693 1.00 0.00 N ATOM 347 CA GLY A 23 24.017 13.970 23.925 1.00 0.00 C ATOM 348 C GLY A 23 22.493 13.865 23.793 1.00 0.00 C ATOM 349 O GLY A 23 21.759 14.380 24.638 1.00 0.00 O ATOM 0 H GLY A 23 25.333 13.747 22.303 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.418 12.997 24.207 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.258 14.661 24.733 1.00 0.00 H new ATOM 353 N GLU A 24 22.016 13.279 22.689 1.00 0.00 N ATOM 354 CA GLU A 24 20.587 13.134 22.332 1.00 0.00 C ATOM 355 C GLU A 24 19.799 14.457 22.170 1.00 0.00 C ATOM 356 O GLU A 24 18.575 14.442 22.012 1.00 0.00 O ATOM 357 CB GLU A 24 19.875 12.132 23.267 1.00 0.00 C ATOM 358 CG GLU A 24 20.620 10.820 23.562 1.00 0.00 C ATOM 359 CD GLU A 24 21.143 10.130 22.301 1.00 0.00 C ATOM 360 OE1 GLU A 24 22.329 9.715 22.271 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.383 10.015 21.309 1.00 0.00 O1- ATOM 0 H GLU A 24 22.635 12.874 21.986 1.00 0.00 H new ATOM 0 HA GLU A 24 20.593 12.721 21.323 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.676 12.632 24.215 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.908 11.884 22.829 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.457 11.026 24.229 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.951 10.140 24.090 1.00 0.00 H new ATOM 368 N GLU A 25 20.485 15.607 22.145 1.00 0.00 N ATOM 369 CA GLU A 25 19.915 16.913 21.801 1.00 0.00 C ATOM 370 C GLU A 25 20.703 17.561 20.660 1.00 0.00 C ATOM 371 O GLU A 25 21.903 17.821 20.780 1.00 0.00 O ATOM 372 CB GLU A 25 19.835 17.819 23.043 1.00 0.00 C ATOM 373 CG GLU A 25 19.125 19.161 22.765 1.00 0.00 C ATOM 374 CD GLU A 25 19.355 20.217 23.858 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.224 21.427 23.551 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.712 19.863 25.008 1.00 0.00 O1- ATOM 0 H GLU A 25 21.479 15.654 22.370 1.00 0.00 H new ATOM 0 HA GLU A 25 18.895 16.768 21.446 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.306 17.292 23.837 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.843 18.016 23.408 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.474 19.556 21.811 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.055 18.982 22.664 1.00 0.00 H new ATOM 383 N CYS A 26 20.021 17.847 19.553 1.00 0.00 N ATOM 384 CA CYS A 26 20.604 18.568 18.431 1.00 0.00 C ATOM 385 C CYS A 26 20.746 20.061 18.745 1.00 0.00 C ATOM 386 O CYS A 26 19.799 20.692 19.231 1.00 0.00 O ATOM 387 CB CYS A 26 19.793 18.288 17.164 1.00 0.00 C ATOM 388 SG CYS A 26 20.576 18.859 15.633 1.00 0.00 S ATOM 0 H CYS A 26 19.046 17.583 19.412 1.00 0.00 H new ATOM 0 HA CYS A 26 21.618 18.210 18.252 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.617 17.215 17.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.818 18.765 17.259 1.00 0.00 H new ATOM 393 N LYS A 27 21.930 20.612 18.462 1.00 0.00 N ATOM 394 CA LYS A 27 22.273 22.035 18.583 1.00 0.00 C ATOM 395 C LYS A 27 22.843 22.546 17.259 1.00 0.00 C ATOM 396 O LYS A 27 23.396 21.777 16.471 1.00 0.00 O ATOM 397 CB LYS A 27 23.260 22.280 19.747 1.00 0.00 C ATOM 398 CG LYS A 27 22.607 22.391 21.139 1.00 0.00 C ATOM 399 CD LYS A 27 22.372 21.065 21.879 1.00 0.00 C ATOM 400 CE LYS A 27 23.674 20.408 22.353 1.00 0.00 C ATOM 401 NZ LYS A 27 23.424 19.127 23.059 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.714 20.052 18.126 1.00 0.00 H new ATOM 0 HA LYS A 27 21.364 22.592 18.811 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.986 21.467 19.766 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.814 23.197 19.547 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.235 23.027 21.764 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.648 22.898 21.030 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.727 21.244 22.739 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.842 20.376 21.221 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.323 20.229 21.496 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.204 21.091 23.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.279 18.844 23.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.637 19.247 23.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.180 18.391 22.366 1.00 0.00 H new ATOM 415 N CYS A 28 22.702 23.843 17.013 1.00 0.00 N ATOM 416 CA CYS A 28 23.350 24.526 15.896 1.00 0.00 C ATOM 417 C CYS A 28 24.817 24.870 16.224 1.00 0.00 C ATOM 418 O CYS A 28 25.193 24.955 17.397 1.00 0.00 O ATOM 419 CB CYS A 28 22.558 25.783 15.536 1.00 0.00 C ATOM 420 SG CYS A 28 20.769 25.567 15.281 1.00 0.00 S ATOM 0 H CYS A 28 22.128 24.459 17.589 1.00 0.00 H new ATOM 0 HA CYS A 28 23.362 23.856 15.036 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.704 26.517 16.328 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.984 26.206 14.626 1.00 0.00 H new ATOM 425 N VAL A 29 25.639 25.139 15.204 1.00 0.00 N ATOM 426 CA VAL A 29 27.079 25.442 15.374 1.00 0.00 C ATOM 427 C VAL A 29 27.456 26.724 14.619 1.00 0.00 C ATOM 428 O VAL A 29 26.988 26.910 13.493 1.00 0.00 O ATOM 429 CB VAL A 29 27.994 24.248 15.012 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.609 22.983 15.790 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.025 23.900 13.518 1.00 0.00 C ATOM 0 H VAL A 29 25.331 25.155 14.232 1.00 0.00 H new ATOM 0 HA VAL A 29 27.250 25.620 16.436 1.00 0.00 H new ATOM 0 HB VAL A 29 28.991 24.587 15.294 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.274 22.166 15.509 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.699 23.172 16.860 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.580 22.710 15.555 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.691 23.052 13.356 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.020 23.642 13.184 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.386 24.759 12.952 1.00 0.00 H new ATOM 441 N PRO A 30 28.283 27.620 15.195 1.00 0.00 N ATOM 442 CA PRO A 30 28.513 28.974 14.673 1.00 0.00 C ATOM 443 C PRO A 30 29.347 29.042 13.384 1.00 0.00 C ATOM 444 O PRO A 30 29.464 30.112 12.781 1.00 0.00 O ATOM 445 CB PRO A 30 29.197 29.717 15.822 1.00 0.00 C ATOM 446 CG PRO A 30 29.989 28.621 16.523 1.00 0.00 C ATOM 447 CD PRO A 30 29.045 27.424 16.422 1.00 0.00 C ATOM 0 HA PRO A 30 27.566 29.419 14.369 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.847 30.512 15.457 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.471 30.180 16.491 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.943 28.430 16.031 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.211 28.878 17.559 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.603 26.488 16.390 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.385 27.373 17.288 1.00 0.00 H new ATOM 455 N HIS A 31 29.944 27.921 12.969 1.00 0.00 N ATOM 456 CA HIS A 31 30.851 27.788 11.822 1.00 0.00 C ATOM 457 C HIS A 31 30.295 28.249 10.475 1.00 0.00 C ATOM 458 O HIS A 31 31.118 28.753 9.677 1.00 0.00 O ATOM 459 CB HIS A 31 31.333 26.333 11.780 1.00 0.00 C ATOM 460 CG HIS A 31 32.068 25.932 13.026 1.00 0.00 C ATOM 461 ND1 HIS A 31 31.494 25.424 14.193 1.00 0.00 N ATOM 462 CD2 HIS A 31 33.387 26.176 13.250 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.487 25.388 15.100 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.641 25.807 14.549 1.00 0.00 N ATOM 465 OXT HIS A 31 29.076 28.110 10.213 1.00 0.00 O1- ATOM 0 H HIS A 31 29.801 27.033 13.450 1.00 0.00 H new ATOM 0 HA HIS A 31 31.679 28.479 11.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.476 25.674 11.640 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.985 26.195 10.918 1.00 0.00 H new ATOM 0 HD2 HIS A 31 34.097 26.581 12.544 1.00 0.00 H new ATOM 0 HE1 HIS A 31 32.374 25.068 16.125 1.00 0.00 H new ATOM 0 HE2 HIS A 31 34.548 25.844 15.015 1.00 0.00 H new TER 473 HIS A 31