USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 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 Set 1.1: A 26 ASN : amide:sc= 0.594 K(o=1.6,f=-1.4) USER MOD Set 1.2: A 27 THR OG1 : rot -62:sc= 0.964 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -174:sc= 1.11 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.96 K(o=2.1,f=-4.3!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.05 X(o=2,f=1.8) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.298 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.683 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.0109 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 66:sc= 1.24 USER MOD Single : A 17 HIS : no HD1:sc= -0.0399 X(o=-0.04,f=-0.44) USER MOD Single : A 18 LYS NZ :NH3+ -102:sc= 0.972 (180deg=-0.502!) USER MOD Single : A 20 GLN : amide:sc= 0.242 X(o=0.24,f=0) USER MOD Single : A 21 THR OG1 : rot 2:sc= 1.1 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 44:sc= 0.0358 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0334 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.827 30.061 26.746 1.00 0.00 N ATOM 2 CA CYS A 1 43.241 28.675 26.415 1.00 0.00 C ATOM 3 C CYS A 1 44.745 28.579 26.607 1.00 0.00 C ATOM 4 O CYS A 1 45.472 29.417 26.077 1.00 0.00 O ATOM 5 CB CYS A 1 42.867 28.248 24.974 1.00 0.00 C ATOM 6 SG CYS A 1 43.766 26.798 24.313 1.00 0.00 S ATOM 0 H1 CYS A 1 42.045 30.348 26.123 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.513 30.102 27.737 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.632 30.705 26.610 1.00 0.00 H new ATOM 0 HA CYS A 1 42.705 27.996 27.078 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.799 28.033 24.945 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.041 29.094 24.308 1.00 0.00 H new ATOM 11 N SER A 2 45.199 27.563 27.343 1.00 0.00 N ATOM 12 CA SER A 2 46.622 27.360 27.641 1.00 0.00 C ATOM 13 C SER A 2 47.256 26.198 26.868 1.00 0.00 C ATOM 14 O SER A 2 47.943 26.432 25.879 1.00 0.00 O ATOM 15 CB SER A 2 46.841 27.226 29.162 1.00 0.00 C ATOM 16 OG SER A 2 46.267 28.331 29.840 1.00 0.00 O ATOM 0 H SER A 2 44.590 26.854 27.752 1.00 0.00 H new ATOM 0 HA SER A 2 47.143 28.250 27.290 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.394 26.299 29.520 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.908 27.171 29.379 1.00 0.00 H new ATOM 0 HG SER A 2 46.411 28.234 30.804 1.00 0.00 H new ATOM 22 N ASN A 3 47.010 24.942 27.263 1.00 0.00 N ATOM 23 CA ASN A 3 47.599 23.760 26.615 1.00 0.00 C ATOM 24 C ASN A 3 46.735 23.244 25.457 1.00 0.00 C ATOM 25 O ASN A 3 45.590 22.860 25.668 1.00 0.00 O ATOM 26 CB ASN A 3 47.824 22.660 27.663 1.00 0.00 C ATOM 27 CG ASN A 3 48.371 21.411 26.986 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.238 21.478 26.129 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.845 20.253 27.304 1.00 0.00 N ATOM 0 H ASN A 3 46.395 24.715 28.044 1.00 0.00 H new ATOM 0 HA ASN A 3 48.557 24.052 26.184 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.522 23.007 28.425 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.887 22.430 28.170 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.160 19.404 26.835 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.121 20.201 28.021 1.00 0.00 H new ATOM 36 N LEU A 4 47.272 23.229 24.238 1.00 0.00 N ATOM 37 CA LEU A 4 46.585 22.805 23.003 1.00 0.00 C ATOM 38 C LEU A 4 45.836 21.462 23.072 1.00 0.00 C ATOM 39 O LEU A 4 44.623 21.448 22.843 1.00 0.00 O ATOM 40 CB LEU A 4 47.582 22.801 21.834 1.00 0.00 C ATOM 41 CG LEU A 4 46.976 22.449 20.455 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.959 23.488 19.980 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.080 22.358 19.398 1.00 0.00 C ATOM 0 H LEU A 4 48.234 23.522 24.069 1.00 0.00 H new ATOM 0 HA LEU A 4 45.797 23.543 22.851 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.046 23.785 21.769 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.376 22.089 22.057 1.00 0.00 H new ATOM 0 HG LEU A 4 46.470 21.492 20.579 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.564 23.193 19.008 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.142 23.553 20.699 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.445 24.460 19.895 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.640 22.110 18.432 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.595 23.316 19.326 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.792 21.583 19.682 1.00 0.00 H new ATOM 55 N SER A 5 46.484 20.379 23.533 1.00 0.00 N ATOM 56 CA SER A 5 45.812 19.067 23.672 1.00 0.00 C ATOM 57 C SER A 5 44.635 19.116 24.652 1.00 0.00 C ATOM 58 O SER A 5 43.556 18.625 24.317 1.00 0.00 O ATOM 59 CB SER A 5 46.801 17.953 24.039 1.00 0.00 C ATOM 60 OG SER A 5 47.514 18.227 25.234 1.00 0.00 O ATOM 0 H SER A 5 47.464 20.381 23.815 1.00 0.00 H new ATOM 0 HA SER A 5 45.399 18.827 22.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.259 17.014 24.151 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.509 17.817 23.221 1.00 0.00 H new ATOM 0 HG SER A 5 48.129 17.488 25.425 1.00 0.00 H new ATOM 66 N THR A 6 44.798 19.797 25.793 1.00 0.00 N ATOM 67 CA THR A 6 43.717 19.966 26.784 1.00 0.00 C ATOM 68 C THR A 6 42.586 20.820 26.198 1.00 0.00 C ATOM 69 O THR A 6 41.427 20.457 26.366 1.00 0.00 O ATOM 70 CB THR A 6 44.228 20.595 28.085 1.00 0.00 C ATOM 71 OG1 THR A 6 45.321 19.856 28.581 1.00 0.00 O ATOM 72 CG2 THR A 6 43.182 20.589 29.194 1.00 0.00 C ATOM 0 H THR A 6 45.675 20.245 26.058 1.00 0.00 H new ATOM 0 HA THR A 6 43.335 18.973 27.022 1.00 0.00 H new ATOM 0 HB THR A 6 44.495 21.621 27.833 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.643 20.265 29.411 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.600 21.047 30.091 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.307 21.154 28.872 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.890 19.562 29.413 1.00 0.00 H new ATOM 80 N CYS A 7 42.891 21.902 25.462 1.00 0.00 N ATOM 81 CA CYS A 7 41.864 22.741 24.823 1.00 0.00 C ATOM 82 C CYS A 7 41.074 21.911 23.789 1.00 0.00 C ATOM 83 O CYS A 7 39.852 22.041 23.736 1.00 0.00 O ATOM 84 CB CYS A 7 42.496 24.010 24.222 1.00 0.00 C ATOM 85 SG CYS A 7 43.202 25.184 25.434 1.00 0.00 S ATOM 0 H CYS A 7 43.847 22.217 25.294 1.00 0.00 H new ATOM 0 HA CYS A 7 41.150 23.081 25.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.283 23.711 23.530 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.738 24.530 23.636 1.00 0.00 H new ATOM 90 N VAL A 8 41.744 21.083 22.963 1.00 0.00 N ATOM 91 CA VAL A 8 41.077 20.202 21.982 1.00 0.00 C ATOM 92 C VAL A 8 40.192 19.183 22.715 1.00 0.00 C ATOM 93 O VAL A 8 39.034 18.995 22.332 1.00 0.00 O ATOM 94 CB VAL A 8 42.072 19.560 21.004 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.406 18.527 20.092 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.672 20.639 20.095 1.00 0.00 C ATOM 0 H VAL A 8 42.761 21.006 22.957 1.00 0.00 H new ATOM 0 HA VAL A 8 40.425 20.807 21.353 1.00 0.00 H new ATOM 0 HB VAL A 8 42.832 19.069 21.611 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.151 18.102 19.419 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.970 17.733 20.699 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.622 19.009 19.508 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.378 20.180 19.402 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.875 21.125 19.532 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.191 21.380 20.703 1.00 0.00 H new ATOM 106 N LEU A 9 40.688 18.546 23.793 1.00 0.00 N ATOM 107 CA LEU A 9 39.919 17.562 24.575 1.00 0.00 C ATOM 108 C LEU A 9 38.691 18.253 25.227 1.00 0.00 C ATOM 109 O LEU A 9 37.588 17.687 25.184 1.00 0.00 O ATOM 110 CB LEU A 9 40.825 16.944 25.663 1.00 0.00 C ATOM 111 CG LEU A 9 41.673 15.772 25.141 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.858 15.514 26.080 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.845 14.485 25.064 1.00 0.00 C ATOM 0 H LEU A 9 41.633 18.700 24.145 1.00 0.00 H new ATOM 0 HA LEU A 9 39.566 16.769 23.915 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.485 17.715 26.060 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.206 16.598 26.491 1.00 0.00 H new ATOM 0 HG LEU A 9 42.025 16.044 24.146 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.450 14.682 25.699 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.480 16.407 26.134 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.487 15.269 27.075 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.469 13.673 24.692 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.473 14.232 26.057 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.003 14.634 24.388 1.00 0.00 H new ATOM 125 N GLY A 10 38.858 19.493 25.676 1.00 0.00 N ATOM 126 CA GLY A 10 37.770 20.304 26.258 1.00 0.00 C ATOM 127 C GLY A 10 36.737 20.658 25.188 1.00 0.00 C ATOM 128 O GLY A 10 35.545 20.516 25.447 1.00 0.00 O ATOM 0 H GLY A 10 39.756 19.976 25.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.290 19.753 27.067 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.180 21.216 26.692 1.00 0.00 H new ATOM 132 N LYS A 11 37.196 20.957 23.944 1.00 0.00 N ATOM 133 CA LYS A 11 36.331 21.279 22.787 1.00 0.00 C ATOM 134 C LYS A 11 35.567 19.997 22.376 1.00 0.00 C ATOM 135 O LYS A 11 34.354 20.047 22.269 1.00 0.00 O ATOM 136 CB LYS A 11 37.134 21.891 21.644 1.00 0.00 C ATOM 137 CG LYS A 11 37.186 23.421 21.761 1.00 0.00 C ATOM 138 CD LYS A 11 35.876 24.048 21.287 1.00 0.00 C ATOM 139 CE LYS A 11 35.855 25.543 21.587 1.00 0.00 C ATOM 140 NZ LYS A 11 34.547 26.118 21.194 1.00 0.00 N ATOM 0 H LYS A 11 38.190 20.980 23.718 1.00 0.00 H new ATOM 0 HA LYS A 11 35.601 22.041 23.063 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.147 21.488 21.651 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.686 21.611 20.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.376 23.704 22.796 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.015 23.807 21.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.756 23.885 20.216 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.035 23.561 21.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.032 25.712 22.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.659 26.043 21.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.575 27.152 21.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.349 25.882 20.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.799 25.724 21.799 1.00 0.00 H new ATOM 154 N LEU A 12 36.243 18.883 22.302 1.00 0.00 N ATOM 155 CA LEU A 12 35.599 17.568 21.958 1.00 0.00 C ATOM 156 C LEU A 12 34.536 17.241 23.019 1.00 0.00 C ATOM 157 O LEU A 12 33.451 16.777 22.699 1.00 0.00 O ATOM 158 CB LEU A 12 36.622 16.476 21.822 1.00 0.00 C ATOM 159 CG LEU A 12 37.424 16.519 20.495 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.631 15.571 20.567 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.573 16.092 19.292 1.00 0.00 C ATOM 0 H LEU A 12 37.247 18.822 22.470 1.00 0.00 H new ATOM 0 HA LEU A 12 35.110 17.644 20.987 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.319 16.540 22.657 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.120 15.511 21.899 1.00 0.00 H new ATOM 0 HG LEU A 12 37.744 17.552 20.363 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.183 15.613 19.628 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.284 15.874 21.386 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.284 14.552 20.738 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.176 16.138 18.385 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.218 15.072 19.441 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.719 16.762 19.194 1.00 0.00 H new ATOM 173 N SER A 13 34.802 17.560 24.295 1.00 0.00 N ATOM 174 CA SER A 13 33.864 17.353 25.421 1.00 0.00 C ATOM 175 C SER A 13 32.650 18.333 25.253 1.00 0.00 C ATOM 176 O SER A 13 31.528 17.905 25.506 1.00 0.00 O ATOM 177 CB SER A 13 34.531 17.594 26.768 1.00 0.00 C ATOM 178 OG SER A 13 35.674 16.744 26.920 1.00 0.00 O ATOM 0 H SER A 13 35.688 17.976 24.583 1.00 0.00 H new ATOM 0 HA SER A 13 33.529 16.316 25.402 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.833 18.638 26.849 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.820 17.404 27.572 1.00 0.00 H new ATOM 0 HG SER A 13 36.356 16.992 26.261 1.00 0.00 H new ATOM 184 N GLN A 14 32.900 19.563 24.796 1.00 0.00 N ATOM 185 CA GLN A 14 31.853 20.555 24.531 1.00 0.00 C ATOM 186 C GLN A 14 30.940 20.029 23.388 1.00 0.00 C ATOM 187 O GLN A 14 29.720 20.048 23.560 1.00 0.00 O ATOM 188 CB GLN A 14 32.498 21.928 24.194 1.00 0.00 C ATOM 189 CG GLN A 14 31.497 23.091 24.096 1.00 0.00 C ATOM 190 CD GLN A 14 32.226 24.435 24.037 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.825 24.830 23.040 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.182 25.222 25.088 1.00 0.00 N ATOM 0 H GLN A 14 33.842 19.901 24.598 1.00 0.00 H new ATOM 0 HA GLN A 14 31.233 20.705 25.414 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.239 22.165 24.957 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.032 21.843 23.247 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.878 22.969 23.207 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.827 23.073 24.956 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.692 24.921 25.930 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.638 26.134 25.062 1.00 0.00 H new ATOM 201 N GLU A 15 31.522 19.489 22.306 1.00 0.00 N ATOM 202 CA GLU A 15 30.771 18.919 21.193 1.00 0.00 C ATOM 203 C GLU A 15 30.001 17.683 21.698 1.00 0.00 C ATOM 204 O GLU A 15 28.829 17.505 21.359 1.00 0.00 O ATOM 205 CB GLU A 15 31.662 18.619 19.992 1.00 0.00 C ATOM 206 CG GLU A 15 32.456 19.809 19.427 1.00 0.00 C ATOM 207 CD GLU A 15 31.650 21.110 19.374 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.711 21.207 18.555 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.913 22.056 20.153 1.00 0.00 O ATOM 0 H GLU A 15 32.534 19.439 22.185 1.00 0.00 H new ATOM 0 HA GLU A 15 30.050 19.650 20.828 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.368 17.838 20.275 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.039 18.212 19.195 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.345 19.966 20.038 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.800 19.562 18.422 1.00 0.00 H new ATOM 216 N LEU A 16 30.610 16.828 22.527 1.00 0.00 N ATOM 217 CA LEU A 16 29.979 15.596 23.065 1.00 0.00 C ATOM 218 C LEU A 16 28.777 15.973 23.966 1.00 0.00 C ATOM 219 O LEU A 16 27.775 15.252 23.975 1.00 0.00 O ATOM 220 CB LEU A 16 31.043 14.764 23.794 1.00 0.00 C ATOM 221 CG LEU A 16 30.599 13.332 24.177 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.315 12.468 22.941 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.717 12.645 24.975 1.00 0.00 C ATOM 0 H LEU A 16 31.567 16.965 22.853 1.00 0.00 H new ATOM 0 HA LEU A 16 29.582 14.979 22.259 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.928 14.698 23.161 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.338 15.292 24.701 1.00 0.00 H new ATOM 0 HG LEU A 16 29.685 13.426 24.764 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.007 11.471 23.257 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.519 12.925 22.353 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.217 12.393 22.334 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.404 11.636 25.245 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.620 12.594 24.367 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.921 13.216 25.881 1.00 0.00 H new ATOM 235 N HIS A 17 28.867 17.117 24.663 1.00 0.00 N ATOM 236 CA HIS A 17 27.780 17.625 25.511 1.00 0.00 C ATOM 237 C HIS A 17 26.672 18.193 24.591 1.00 0.00 C ATOM 238 O HIS A 17 25.502 17.886 24.832 1.00 0.00 O ATOM 239 CB HIS A 17 28.328 18.697 26.462 1.00 0.00 C ATOM 240 CG HIS A 17 27.338 19.071 27.552 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.088 19.634 27.373 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.530 18.927 28.904 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.543 19.814 28.590 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.382 19.392 29.553 1.00 0.00 N ATOM 0 H HIS A 17 29.694 17.714 24.654 1.00 0.00 H new ATOM 0 HA HIS A 17 27.358 16.827 26.122 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.248 18.335 26.921 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.586 19.588 25.889 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.412 18.526 29.382 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.566 20.239 28.769 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.214 19.408 30.559 1.00 0.00 H new ATOM 252 N LYS A 18 27.039 18.936 23.529 1.00 0.00 N ATOM 253 CA LYS A 18 26.055 19.477 22.550 1.00 0.00 C ATOM 254 C LYS A 18 25.284 18.295 21.949 1.00 0.00 C ATOM 255 O LYS A 18 24.063 18.327 22.040 1.00 0.00 O ATOM 256 CB LYS A 18 26.753 20.234 21.404 1.00 0.00 C ATOM 257 CG LYS A 18 27.299 21.638 21.712 1.00 0.00 C ATOM 258 CD LYS A 18 28.061 22.110 20.465 1.00 0.00 C ATOM 259 CE LYS A 18 28.809 23.428 20.654 1.00 0.00 C ATOM 260 NZ LYS A 18 29.767 23.636 19.539 1.00 0.00 N ATOM 0 H LYS A 18 28.007 19.179 23.321 1.00 0.00 H new ATOM 0 HA LYS A 18 25.394 20.172 23.068 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.582 19.620 21.051 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.047 20.321 20.579 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.486 22.324 21.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.958 21.613 22.580 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.774 21.338 20.174 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.356 22.220 19.641 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.100 24.255 20.693 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.342 23.419 21.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.729 23.404 19.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.510 23.020 18.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.734 24.630 19.234 1.00 0.00 H new ATOM 274 N LEU A 19 25.998 17.272 21.438 1.00 0.00 N ATOM 275 CA LEU A 19 25.458 16.030 20.857 1.00 0.00 C ATOM 276 C LEU A 19 24.450 15.340 21.788 1.00 0.00 C ATOM 277 O LEU A 19 23.366 15.006 21.325 1.00 0.00 O ATOM 278 CB LEU A 19 26.624 15.124 20.455 1.00 0.00 C ATOM 279 CG LEU A 19 27.375 15.570 19.178 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.715 14.846 19.084 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.570 15.255 17.918 1.00 0.00 C ATOM 0 H LEU A 19 27.018 17.292 21.419 1.00 0.00 H new ATOM 0 HA LEU A 19 24.885 16.271 19.962 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.334 15.079 21.281 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.246 14.113 20.304 1.00 0.00 H new ATOM 0 HG LEU A 19 27.524 16.648 19.246 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.238 15.165 18.183 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.320 15.085 19.959 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.545 13.770 19.044 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.127 15.581 17.040 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.394 14.181 17.858 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.614 15.778 17.957 1.00 0.00 H new ATOM 293 N GLN A 20 24.739 15.245 23.093 1.00 0.00 N ATOM 294 CA GLN A 20 23.817 14.623 24.069 1.00 0.00 C ATOM 295 C GLN A 20 22.506 15.432 24.177 1.00 0.00 C ATOM 296 O GLN A 20 21.431 14.856 24.259 1.00 0.00 O ATOM 297 CB GLN A 20 24.512 14.491 25.435 1.00 0.00 C ATOM 298 CG GLN A 20 25.368 13.210 25.496 1.00 0.00 C ATOM 299 CD GLN A 20 26.229 13.207 26.739 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.849 12.724 27.784 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.426 13.730 26.664 1.00 0.00 N ATOM 0 H GLN A 20 25.606 15.591 23.504 1.00 0.00 H new ATOM 0 HA GLN A 20 23.554 13.624 23.722 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.142 15.363 25.613 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.764 14.471 26.228 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.721 12.333 25.493 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.999 13.144 24.609 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.750 14.138 25.787 1.00 0.00 H new ATOM 0 HE22 GLN A 20 28.035 13.730 27.482 1.00 0.00 H new ATOM 310 N THR A 21 22.581 16.765 24.105 1.00 0.00 N ATOM 311 CA THR A 21 21.399 17.653 24.192 1.00 0.00 C ATOM 312 C THR A 21 20.717 17.898 22.828 1.00 0.00 C ATOM 313 O THR A 21 19.542 18.245 22.808 1.00 0.00 O ATOM 314 CB THR A 21 21.760 19.024 24.801 1.00 0.00 C ATOM 315 OG1 THR A 21 22.837 19.664 24.139 1.00 0.00 O ATOM 316 CG2 THR A 21 22.148 18.889 26.284 1.00 0.00 C ATOM 0 H THR A 21 23.461 17.267 23.985 1.00 0.00 H new ATOM 0 HA THR A 21 20.700 17.123 24.839 1.00 0.00 H new ATOM 0 HB THR A 21 20.861 19.630 24.683 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.132 19.112 23.385 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.397 19.871 26.686 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.311 18.470 26.842 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.011 18.230 26.376 1.00 0.00 H new ATOM 324 N TYR A 22 21.405 17.636 21.713 1.00 0.00 N ATOM 325 CA TYR A 22 20.935 17.854 20.346 1.00 0.00 C ATOM 326 C TYR A 22 19.528 17.280 20.058 1.00 0.00 C ATOM 327 O TYR A 22 18.685 18.038 19.564 1.00 0.00 O ATOM 328 CB TYR A 22 22.024 17.420 19.336 1.00 0.00 C ATOM 329 CG TYR A 22 21.855 17.951 17.922 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.311 19.249 17.615 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.297 17.140 16.914 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.233 19.727 16.294 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.206 17.625 15.596 1.00 0.00 C ATOM 334 CZ TYR A 22 21.675 18.916 15.282 1.00 0.00 C ATOM 335 OH TYR A 22 21.610 19.360 14.000 1.00 0.00 O ATOM 0 H TYR A 22 22.348 17.248 21.743 1.00 0.00 H new ATOM 0 HA TYR A 22 20.780 18.925 20.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.994 17.744 19.713 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.044 16.331 19.296 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.720 19.876 18.393 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.940 16.149 17.152 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.600 20.714 16.054 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.775 17.006 14.823 1.00 0.00 H new ATOM 0 HH TYR A 22 21.198 18.673 13.436 1.00 0.00 H new ATOM 345 N PRO A 23 19.197 16.007 20.390 1.00 0.00 N ATOM 346 CA PRO A 23 17.860 15.427 20.156 1.00 0.00 C ATOM 347 C PRO A 23 16.726 16.201 20.868 1.00 0.00 C ATOM 348 O PRO A 23 15.562 16.027 20.524 1.00 0.00 O ATOM 349 CB PRO A 23 17.931 13.986 20.664 1.00 0.00 C ATOM 350 CG PRO A 23 19.414 13.647 20.620 1.00 0.00 C ATOM 351 CD PRO A 23 20.073 14.981 20.951 1.00 0.00 C ATOM 0 HA PRO A 23 17.616 15.481 19.095 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.533 13.900 21.675 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.350 13.313 20.034 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.675 12.876 21.345 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.716 13.278 19.640 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.183 15.107 22.028 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.072 15.041 20.520 1.00 0.00 H new ATOM 359 N ARG A 24 17.047 17.049 21.863 1.00 0.00 N ATOM 360 CA ARG A 24 16.098 17.870 22.620 1.00 0.00 C ATOM 361 C ARG A 24 16.126 19.336 22.141 1.00 0.00 C ATOM 362 O ARG A 24 15.129 20.050 22.264 1.00 0.00 O ATOM 363 CB ARG A 24 16.362 17.750 24.123 1.00 0.00 C ATOM 364 CG ARG A 24 15.252 18.379 24.985 1.00 0.00 C ATOM 365 CD ARG A 24 15.511 18.221 26.491 1.00 0.00 C ATOM 366 NE ARG A 24 14.429 18.851 27.278 1.00 0.00 N ATOM 367 CZ ARG A 24 13.378 18.271 27.834 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.203 16.978 27.815 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.460 18.982 28.424 1.00 0.00 N ATOM 0 H ARG A 24 18.011 17.182 22.169 1.00 0.00 H new ATOM 0 HA ARG A 24 15.091 17.496 22.434 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.464 16.697 24.385 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.312 18.230 24.358 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.167 19.439 24.744 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.297 17.917 24.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.582 17.163 26.743 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.467 18.675 26.750 1.00 0.00 H new ATOM 0 HE ARG A 24 14.502 19.860 27.409 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.890 16.377 27.360 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.379 16.568 28.255 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.547 19.998 28.461 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.654 18.523 28.849 1.00 0.00 H new ATOM 383 N THR A 25 17.251 19.812 21.609 1.00 0.00 N ATOM 384 CA THR A 25 17.426 21.170 21.080 1.00 0.00 C ATOM 385 C THR A 25 18.649 21.304 20.157 1.00 0.00 C ATOM 386 O THR A 25 19.807 21.280 20.573 1.00 0.00 O ATOM 387 CB THR A 25 17.439 22.236 22.194 1.00 0.00 C ATOM 388 OG1 THR A 25 17.714 23.525 21.684 1.00 0.00 O ATOM 389 CG2 THR A 25 18.432 22.009 23.334 1.00 0.00 C ATOM 0 H THR A 25 18.096 19.246 21.530 1.00 0.00 H new ATOM 0 HA THR A 25 16.549 21.358 20.461 1.00 0.00 H new ATOM 0 HB THR A 25 16.432 22.149 22.601 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.193 23.672 20.867 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.350 22.822 24.056 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.210 21.062 23.827 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.445 21.981 22.934 1.00 0.00 H new ATOM 397 N ASN A 26 18.379 21.460 18.848 1.00 0.00 N ATOM 398 CA ASN A 26 19.409 21.641 17.800 1.00 0.00 C ATOM 399 C ASN A 26 19.762 23.132 17.596 1.00 0.00 C ATOM 400 O ASN A 26 20.876 23.475 17.202 1.00 0.00 O ATOM 401 CB ASN A 26 18.892 21.034 16.480 1.00 0.00 C ATOM 402 CG ASN A 26 17.508 21.516 16.079 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.290 22.692 15.830 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.524 20.650 16.103 1.00 0.00 N ATOM 0 H ASN A 26 17.428 21.464 18.480 1.00 0.00 H new ATOM 0 HA ASN A 26 20.319 21.132 18.118 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.595 21.274 15.682 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.875 19.948 16.574 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.570 20.957 15.913 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.713 19.670 16.312 1.00 0.00 H new ATOM 411 N THR A 27 18.861 24.049 17.967 1.00 0.00 N ATOM 412 CA THR A 27 18.949 25.498 17.953 1.00 0.00 C ATOM 413 C THR A 27 18.273 26.033 19.209 1.00 0.00 C ATOM 414 O THR A 27 17.204 25.573 19.578 1.00 0.00 O ATOM 415 CB THR A 27 18.309 26.094 16.649 1.00 0.00 C ATOM 416 OG1 THR A 27 17.090 25.472 16.315 1.00 0.00 O ATOM 417 CG2 THR A 27 19.246 25.923 15.437 1.00 0.00 C ATOM 0 H THR A 27 17.953 23.750 18.323 1.00 0.00 H new ATOM 0 HA THR A 27 19.995 25.805 17.949 1.00 0.00 H new ATOM 0 HB THR A 27 18.139 27.148 16.867 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.247 24.522 16.130 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.774 26.346 14.550 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.187 26.439 15.629 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.441 24.863 15.274 1.00 0.00 H new ATOM 425 N GLY A 28 18.915 26.991 19.889 1.00 0.00 N ATOM 426 CA GLY A 28 18.339 27.620 21.095 1.00 0.00 C ATOM 427 C GLY A 28 18.466 29.156 21.190 1.00 0.00 C ATOM 428 O GLY A 28 17.750 29.870 20.492 1.00 0.00 O ATOM 0 H GLY A 28 19.833 27.351 19.629 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.282 27.360 21.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.817 27.182 21.971 1.00 0.00 H new ATOM 432 N SER A 29 19.382 29.634 22.035 1.00 0.00 N ATOM 433 CA SER A 29 19.603 31.074 22.250 1.00 0.00 C ATOM 434 C SER A 29 21.055 31.378 22.639 1.00 0.00 C ATOM 435 O SER A 29 21.806 30.460 22.960 1.00 0.00 O ATOM 436 CB SER A 29 18.627 31.577 23.370 1.00 0.00 C ATOM 437 OG SER A 29 17.281 31.262 23.044 1.00 0.00 O ATOM 0 H SER A 29 19.994 29.037 22.592 1.00 0.00 H new ATOM 0 HA SER A 29 19.404 31.597 21.314 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.892 31.118 24.323 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.733 32.655 23.494 1.00 0.00 H new ATOM 0 HG SER A 29 16.688 31.583 23.756 1.00 0.00 H new ATOM 443 N GLY A 30 21.420 32.660 22.649 1.00 0.00 N ATOM 444 CA GLY A 30 22.756 33.149 23.024 1.00 0.00 C ATOM 445 C GLY A 30 23.594 33.583 21.830 1.00 0.00 C ATOM 446 O GLY A 30 23.389 34.666 21.296 1.00 0.00 O ATOM 0 H GLY A 30 20.780 33.411 22.390 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.649 33.990 23.709 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.285 32.364 23.564 1.00 0.00 H new ATOM 450 N THR A 31 24.545 32.753 21.400 1.00 0.00 N ATOM 451 CA THR A 31 25.489 33.039 20.294 1.00 0.00 C ATOM 452 C THR A 31 25.179 32.179 19.037 1.00 0.00 C ATOM 453 O THR A 31 25.409 30.971 19.066 1.00 0.00 O ATOM 454 CB THR A 31 26.955 32.956 20.748 1.00 0.00 C ATOM 455 OG1 THR A 31 27.792 33.384 19.705 1.00 0.00 O ATOM 456 CG2 THR A 31 27.460 31.603 21.244 1.00 0.00 C ATOM 0 H THR A 31 24.693 31.834 21.817 1.00 0.00 H new ATOM 0 HA THR A 31 25.337 34.075 19.992 1.00 0.00 H new ATOM 0 HB THR A 31 26.988 33.604 21.624 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.727 33.333 19.994 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.508 31.689 21.531 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.872 31.289 22.106 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.361 30.864 20.449 1.00 0.00 H new ATOM 464 N PRO A 32 24.639 32.763 17.941 1.00 0.00 N ATOM 465 CA PRO A 32 24.300 32.025 16.706 1.00 0.00 C ATOM 466 C PRO A 32 25.469 31.191 16.137 1.00 0.00 C ATOM 467 O PRO A 32 25.277 30.035 15.788 1.00 0.00 O ATOM 468 CB PRO A 32 23.820 33.086 15.704 1.00 0.00 C ATOM 469 CG PRO A 32 23.330 34.227 16.597 1.00 0.00 C ATOM 470 CD PRO A 32 24.270 34.169 17.792 1.00 0.00 C ATOM 0 HA PRO A 32 23.530 31.283 16.917 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.626 33.410 15.046 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.022 32.704 15.067 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.387 35.189 16.087 1.00 0.00 H new ATOM 0 HG3 PRO A 32 22.291 34.086 16.896 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.151 34.789 17.627 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.782 34.543 18.692 1.00 0.00 H new HETATM 478 N NH2 A 33 26.681 31.749 16.035 1.00 0.00 N TER 481 NH2 A 33