USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.012) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.567 0.021 1.353 1.00 11.42 N HETATM 2 CA PCA A 1 1.485 0.602 0.018 1.00 14.44 C HETATM 3 CB PCA A 1 2.210 1.939 0.242 1.00 12.35 C HETATM 4 CG PCA A 1 1.688 2.288 1.658 1.00 24.22 C HETATM 5 CD PCA A 1 1.677 0.901 2.293 1.00 75.52 C HETATM 6 OE PCA A 1 1.767 0.678 3.480 1.00 4.10 O HETATM 7 C PCA A 1 2.087 -0.411 -0.937 1.00 54.02 C HETATM 8 O PCA A 1 2.779 -1.370 -0.594 1.00 54.22 O HETATM 0 H2 PCA A 1 1.164 0.684 2.045 1.00 11.42 H new HETATM 0 HA PCA A 1 0.515 0.808 -0.435 1.00 14.44 H new HETATM 0 HB2 PCA A 1 3.295 1.836 0.210 1.00 12.35 H new HETATM 0 HB3 PCA A 1 1.939 2.690 -0.500 1.00 12.35 H new HETATM 0 HG2 PCA A 1 2.345 2.981 2.184 1.00 24.22 H new HETATM 0 HG3 PCA A 1 0.698 2.743 1.635 1.00 24.22 H new ATOM 15 N PRO A 2 1.793 -0.165 -2.223 1.00 1.24 N ATOM 16 CA PRO A 2 2.270 -1.012 -3.320 1.00 33.23 C ATOM 17 C PRO A 2 3.774 -0.887 -3.537 1.00 73.34 C ATOM 18 O PRO A 2 4.372 0.144 -3.230 1.00 4.34 O ATOM 19 CB PRO A 2 1.507 -0.480 -4.536 1.00 23.22 C ATOM 20 CG PRO A 2 1.186 0.933 -4.192 1.00 54.35 C ATOM 21 CD PRO A 2 0.974 0.960 -2.704 1.00 53.00 C ATOM 0 HA PRO A 2 2.099 -2.070 -3.122 1.00 33.23 H new ATOM 0 HB2 PRO A 2 2.112 -0.540 -5.441 1.00 23.22 H new ATOM 0 HB3 PRO A 2 0.602 -1.058 -4.720 1.00 23.22 H new ATOM 0 HG2 PRO A 2 1.998 1.599 -4.482 1.00 54.35 H new ATOM 0 HG3 PRO A 2 0.293 1.270 -4.719 1.00 54.35 H new ATOM 0 HD2 PRO A 2 1.296 1.906 -2.269 1.00 53.00 H new ATOM 0 HD3 PRO A 2 -0.077 0.832 -2.445 1.00 53.00 H new ATOM 29 N LEU A 3 4.379 -1.943 -4.070 1.00 4.12 N ATOM 30 CA LEU A 3 5.815 -1.951 -4.330 1.00 31.14 C ATOM 31 C LEU A 3 6.124 -1.352 -5.698 1.00 21.12 C ATOM 32 O LEU A 3 5.241 -1.169 -6.536 1.00 45.24 O ATOM 33 CB LEU A 3 6.359 -3.378 -4.250 1.00 63.42 C ATOM 34 CG LEU A 3 6.809 -4.000 -5.573 1.00 55.01 C ATOM 35 CD1 LEU A 3 7.681 -5.220 -5.321 1.00 0.33 C ATOM 36 CD2 LEU A 3 5.603 -4.371 -6.424 1.00 61.15 C ATOM 0 H LEU A 3 3.898 -2.804 -4.330 1.00 4.12 H new ATOM 0 HA LEU A 3 6.301 -1.340 -3.569 1.00 31.14 H new ATOM 0 HB2 LEU A 3 7.204 -3.385 -3.562 1.00 63.42 H new ATOM 0 HB3 LEU A 3 5.589 -4.015 -3.815 1.00 63.42 H new ATOM 0 HG LEU A 3 7.400 -3.263 -6.116 1.00 55.01 H new ATOM 0 HD11 LEU A 3 7.991 -5.649 -6.274 1.00 0.33 H new ATOM 0 HD12 LEU A 3 8.562 -4.926 -4.751 1.00 0.33 H new ATOM 0 HD13 LEU A 3 7.115 -5.961 -4.757 1.00 0.33 H new ATOM 0 HD21 LEU A 3 5.941 -4.812 -7.362 1.00 61.15 H new ATOM 0 HD22 LEU A 3 4.986 -5.091 -5.886 1.00 61.15 H new ATOM 0 HD23 LEU A 3 5.017 -3.476 -6.635 1.00 61.15 H new ATOM 48 N PRO A 4 7.408 -1.041 -5.932 1.00 32.15 N ATOM 49 CA PRO A 4 7.864 -0.461 -7.198 1.00 53.21 C ATOM 50 C PRO A 4 7.793 -1.457 -8.351 1.00 2.33 C ATOM 51 O PRO A 4 8.163 -2.621 -8.201 1.00 24.33 O ATOM 52 CB PRO A 4 9.318 -0.078 -6.910 1.00 73.40 C ATOM 53 CG PRO A 4 9.740 -0.994 -5.813 1.00 50.03 C ATOM 54 CD PRO A 4 8.513 -1.232 -4.977 1.00 70.44 C ATOM 0 HA PRO A 4 7.242 0.378 -7.509 1.00 53.21 H new ATOM 0 HB2 PRO A 4 9.943 -0.204 -7.794 1.00 73.40 H new ATOM 0 HB3 PRO A 4 9.400 0.966 -6.608 1.00 73.40 H new ATOM 0 HG2 PRO A 4 10.127 -1.931 -6.214 1.00 50.03 H new ATOM 0 HG3 PRO A 4 10.537 -0.549 -5.218 1.00 50.03 H new ATOM 0 HD2 PRO A 4 8.506 -2.235 -4.550 1.00 70.44 H new ATOM 0 HD3 PRO A 4 8.451 -0.530 -4.145 1.00 70.44 H new ATOM 62 N ASP A 5 7.317 -0.991 -9.500 1.00 74.50 N ATOM 63 CA ASP A 5 7.199 -1.842 -10.679 1.00 42.51 C ATOM 64 C ASP A 5 8.550 -2.005 -11.368 1.00 44.42 C ATOM 65 O ASP A 5 8.945 -3.114 -11.729 1.00 45.41 O ATOM 66 CB ASP A 5 6.181 -1.255 -11.658 1.00 1.50 C ATOM 67 CG ASP A 5 5.189 -0.332 -10.977 1.00 71.14 C ATOM 68 OD1 ASP A 5 4.448 -0.808 -10.092 1.00 52.13 O ATOM 69 OD2 ASP A 5 5.153 0.865 -11.331 1.00 12.45 O ATOM 0 H ASP A 5 7.007 -0.030 -9.641 1.00 74.50 H new ATOM 0 HA ASP A 5 6.855 -2.824 -10.355 1.00 42.51 H new ATOM 0 HB2 ASP A 5 6.707 -0.706 -12.439 1.00 1.50 H new ATOM 0 HB3 ASP A 5 5.642 -2.066 -12.147 1.00 1.50 H new ATOM 74 N CYS A 6 9.255 -0.892 -11.549 1.00 33.42 N ATOM 75 CA CYS A 6 10.561 -0.910 -12.196 1.00 30.50 C ATOM 76 C CYS A 6 11.523 -1.834 -11.454 1.00 72.11 C ATOM 77 O CYS A 6 12.420 -2.426 -12.055 1.00 30.33 O ATOM 78 CB CYS A 6 11.141 0.504 -12.260 1.00 25.45 C ATOM 79 SG CYS A 6 9.948 1.774 -12.790 1.00 4.00 S ATOM 0 H CYS A 6 8.943 0.034 -11.256 1.00 33.42 H new ATOM 0 HA CYS A 6 10.432 -1.288 -13.210 1.00 30.50 H new ATOM 0 HB2 CYS A 6 11.527 0.772 -11.276 1.00 25.45 H new ATOM 0 HB3 CYS A 6 11.988 0.507 -12.947 1.00 25.45 H new ATOM 84 N CYS A 7 11.329 -1.952 -10.145 1.00 21.42 N ATOM 85 CA CYS A 7 12.178 -2.803 -9.319 1.00 61.05 C ATOM 86 C CYS A 7 11.917 -4.278 -9.611 1.00 22.15 C ATOM 87 O CYS A 7 12.800 -5.120 -9.443 1.00 53.11 O ATOM 88 CB CYS A 7 11.937 -2.514 -7.836 1.00 63.14 C ATOM 89 SG CYS A 7 13.462 -2.290 -6.865 1.00 63.15 S ATOM 0 H CYS A 7 10.591 -1.469 -9.633 1.00 21.42 H new ATOM 0 HA CYS A 7 13.218 -2.581 -9.561 1.00 61.05 H new ATOM 0 HB2 CYS A 7 11.327 -1.615 -7.746 1.00 63.14 H new ATOM 0 HB3 CYS A 7 11.362 -3.334 -7.406 1.00 63.14 H new ATOM 94 N ARG A 8 10.700 -4.583 -10.047 1.00 55.13 N ATOM 95 CA ARG A 8 10.322 -5.956 -10.361 1.00 12.32 C ATOM 96 C ARG A 8 10.842 -6.362 -11.737 1.00 14.13 C ATOM 97 O ARG A 8 11.308 -7.485 -11.927 1.00 41.42 O ATOM 98 CB ARG A 8 8.801 -6.113 -10.312 1.00 11.43 C ATOM 99 CG ARG A 8 8.298 -7.382 -10.979 1.00 54.15 C ATOM 100 CD ARG A 8 6.830 -7.630 -10.669 1.00 73.14 C ATOM 101 NE ARG A 8 6.504 -9.054 -10.668 1.00 53.34 N ATOM 102 CZ ARG A 8 5.263 -9.523 -10.734 1.00 71.41 C ATOM 103 NH1 ARG A 8 4.237 -8.687 -10.806 1.00 53.12 N ATOM 104 NH2 ARG A 8 5.047 -10.833 -10.728 1.00 53.44 N ATOM 0 H ARG A 8 9.958 -3.898 -10.191 1.00 55.13 H new ATOM 0 HA ARG A 8 10.772 -6.610 -9.614 1.00 12.32 H new ATOM 0 HB2 ARG A 8 8.477 -6.107 -9.271 1.00 11.43 H new ATOM 0 HB3 ARG A 8 8.340 -5.252 -10.795 1.00 11.43 H new ATOM 0 HG2 ARG A 8 8.435 -7.306 -12.058 1.00 54.15 H new ATOM 0 HG3 ARG A 8 8.891 -8.232 -10.641 1.00 54.15 H new ATOM 0 HD2 ARG A 8 6.587 -7.202 -9.696 1.00 73.14 H new ATOM 0 HD3 ARG A 8 6.212 -7.117 -11.406 1.00 73.14 H new ATOM 0 HE ARG A 8 7.271 -9.724 -10.614 1.00 53.34 H new ATOM 0 HH11 ARG A 8 4.399 -7.680 -10.811 1.00 53.12 H new ATOM 0 HH12 ARG A 8 3.285 -9.051 -10.857 1.00 53.12 H new ATOM 0 HH21 ARG A 8 5.834 -11.479 -10.673 1.00 53.44 H new ATOM 0 HH22 ARG A 8 4.094 -11.193 -10.779 1.00 53.44 H new ATOM 118 N GLN A 9 10.757 -5.441 -12.691 1.00 54.13 N ATOM 119 CA GLN A 9 11.217 -5.704 -14.049 1.00 63.24 C ATOM 120 C GLN A 9 12.613 -5.130 -14.272 1.00 33.22 C ATOM 121 O GLN A 9 13.214 -5.323 -15.329 1.00 30.02 O ATOM 122 CB GLN A 9 10.241 -5.110 -15.066 1.00 33.41 C ATOM 123 CG GLN A 9 8.790 -5.478 -14.802 1.00 75.42 C ATOM 124 CD GLN A 9 8.048 -5.869 -16.065 1.00 73.12 C ATOM 125 OE1 GLN A 9 8.572 -5.742 -17.172 1.00 5.32 O ATOM 126 NE2 GLN A 9 6.820 -6.349 -15.906 1.00 54.34 N ATOM 0 H GLN A 9 10.374 -4.506 -12.549 1.00 54.13 H new ATOM 0 HA GLN A 9 11.261 -6.784 -14.187 1.00 63.24 H new ATOM 0 HB2 GLN A 9 10.339 -4.024 -15.060 1.00 33.41 H new ATOM 0 HB3 GLN A 9 10.518 -5.450 -16.064 1.00 33.41 H new ATOM 0 HG2 GLN A 9 8.752 -6.304 -14.092 1.00 75.42 H new ATOM 0 HG3 GLN A 9 8.284 -4.633 -14.335 1.00 75.42 H new ATOM 0 HE21 GLN A 9 6.424 -6.437 -14.970 1.00 54.34 H new ATOM 0 HE22 GLN A 9 6.273 -6.629 -16.720 1.00 54.34 H new ATOM 135 N LYS A 10 13.123 -4.423 -13.269 1.00 70.41 N ATOM 136 CA LYS A 10 14.448 -3.821 -13.353 1.00 62.25 C ATOM 137 C LYS A 10 14.592 -2.999 -14.630 1.00 71.02 C ATOM 138 O LYS A 10 15.613 -3.069 -15.315 1.00 4.54 O ATOM 139 CB LYS A 10 15.527 -4.905 -13.308 1.00 64.42 C ATOM 140 CG LYS A 10 15.214 -6.036 -12.344 1.00 12.14 C ATOM 141 CD LYS A 10 15.670 -5.707 -10.932 1.00 64.41 C ATOM 142 CE LYS A 10 17.168 -5.915 -10.768 1.00 43.34 C ATOM 143 NZ LYS A 10 17.876 -4.637 -10.478 1.00 25.31 N ATOM 0 H LYS A 10 12.638 -4.253 -12.388 1.00 70.41 H new ATOM 0 HA LYS A 10 14.573 -3.157 -12.498 1.00 62.25 H new ATOM 0 HB2 LYS A 10 15.658 -5.317 -14.308 1.00 64.42 H new ATOM 0 HB3 LYS A 10 16.476 -4.450 -13.025 1.00 64.42 H new ATOM 0 HG2 LYS A 10 14.141 -6.230 -12.345 1.00 12.14 H new ATOM 0 HG3 LYS A 10 15.703 -6.949 -12.682 1.00 12.14 H new ATOM 0 HD2 LYS A 10 15.417 -4.673 -10.699 1.00 64.41 H new ATOM 0 HD3 LYS A 10 15.134 -6.335 -10.220 1.00 64.41 H new ATOM 0 HE2 LYS A 10 17.350 -6.623 -9.959 1.00 43.34 H new ATOM 0 HE3 LYS A 10 17.575 -6.358 -11.677 1.00 43.34 H new ATOM 0 HZ1 LYS A 10 18.894 -4.820 -10.373 1.00 25.31 H new ATOM 0 HZ2 LYS A 10 17.723 -3.970 -11.261 1.00 25.31 H new ATOM 0 HZ3 LYS A 10 17.505 -4.227 -9.597 1.00 25.31 H new ATOM 157 N THR A 11 13.563 -2.219 -14.945 1.00 54.24 N ATOM 158 CA THR A 11 13.575 -1.383 -16.139 1.00 74.13 C ATOM 159 C THR A 11 13.731 0.090 -15.778 1.00 71.40 C ATOM 160 O THR A 11 13.966 0.931 -16.646 1.00 31.10 O ATOM 161 CB THR A 11 12.286 -1.564 -16.964 1.00 44.43 C ATOM 162 OG1 THR A 11 11.256 -0.708 -16.458 1.00 2.23 O ATOM 163 CG2 THR A 11 11.816 -3.010 -16.924 1.00 44.14 C ATOM 0 H THR A 11 12.710 -2.149 -14.390 1.00 54.24 H new ATOM 0 HA THR A 11 14.429 -1.700 -16.738 1.00 74.13 H new ATOM 0 HB THR A 11 12.503 -1.298 -17.999 1.00 44.43 H new ATOM 0 HG1 THR A 11 10.441 -0.828 -16.989 1.00 2.23 H new ATOM 0 HG21 THR A 11 10.905 -3.113 -17.513 1.00 44.14 H new ATOM 0 HG22 THR A 11 12.591 -3.656 -17.338 1.00 44.14 H new ATOM 0 HG23 THR A 11 11.615 -3.299 -15.892 1.00 44.14 H new ATOM 171 N CYS A 12 13.600 0.396 -14.492 1.00 33.44 N ATOM 172 CA CYS A 12 13.727 1.767 -14.014 1.00 54.35 C ATOM 173 C CYS A 12 13.915 1.801 -12.501 1.00 11.45 C ATOM 174 O CYS A 12 13.808 0.776 -11.828 1.00 14.00 O ATOM 175 CB CYS A 12 12.491 2.581 -14.404 1.00 42.32 C ATOM 176 SG CYS A 12 11.562 3.248 -12.986 1.00 43.01 S ATOM 0 H CYS A 12 13.406 -0.288 -13.761 1.00 33.44 H new ATOM 0 HA CYS A 12 14.607 2.208 -14.481 1.00 54.35 H new ATOM 0 HB2 CYS A 12 12.801 3.408 -15.043 1.00 42.32 H new ATOM 0 HB3 CYS A 12 11.827 1.952 -14.996 1.00 42.32 H new ATOM 181 N SER A 13 14.196 2.988 -11.971 1.00 60.13 N ATOM 182 CA SER A 13 14.403 3.156 -10.538 1.00 31.23 C ATOM 183 C SER A 13 13.143 2.788 -9.760 1.00 73.03 C ATOM 184 O SER A 13 12.025 3.000 -10.231 1.00 14.24 O ATOM 185 CB SER A 13 14.806 4.598 -10.225 1.00 22.04 C ATOM 186 OG SER A 13 16.201 4.784 -10.389 1.00 3.44 O ATOM 0 H SER A 13 14.285 3.847 -12.513 1.00 60.13 H new ATOM 0 HA SER A 13 15.207 2.487 -10.231 1.00 31.23 H new ATOM 0 HB2 SER A 13 14.265 5.281 -10.881 1.00 22.04 H new ATOM 0 HB3 SER A 13 14.521 4.845 -9.202 1.00 22.04 H new ATOM 0 HG SER A 13 16.433 5.714 -10.185 1.00 3.44 H new ATOM 192 N CYS A 14 13.332 2.235 -8.567 1.00 33.11 N ATOM 193 CA CYS A 14 12.212 1.836 -7.722 1.00 43.14 C ATOM 194 C CYS A 14 11.726 3.008 -6.874 1.00 64.21 C ATOM 195 O CYS A 14 10.536 3.126 -6.584 1.00 53.13 O ATOM 196 CB CYS A 14 12.619 0.671 -6.818 1.00 15.14 C ATOM 197 SG CYS A 14 13.978 -0.345 -7.479 1.00 71.13 S ATOM 0 H CYS A 14 14.251 2.053 -8.163 1.00 33.11 H new ATOM 0 HA CYS A 14 11.395 1.516 -8.370 1.00 43.14 H new ATOM 0 HB2 CYS A 14 12.915 1.066 -5.846 1.00 15.14 H new ATOM 0 HB3 CYS A 14 11.751 0.033 -6.652 1.00 15.14 H new ATOM 202 N ARG A 15 12.657 3.871 -6.480 1.00 15.34 N ATOM 203 CA ARG A 15 12.324 5.033 -5.664 1.00 52.11 C ATOM 204 C ARG A 15 11.528 6.054 -6.472 1.00 14.15 C ATOM 205 O ARG A 15 11.139 7.103 -5.956 1.00 20.14 O ATOM 206 CB ARG A 15 13.597 5.681 -5.117 1.00 64.43 C ATOM 207 CG ARG A 15 13.335 6.762 -4.082 1.00 53.23 C ATOM 208 CD ARG A 15 14.538 6.969 -3.175 1.00 54.22 C ATOM 209 NE ARG A 15 14.703 8.370 -2.796 1.00 72.05 N ATOM 210 CZ ARG A 15 15.128 9.312 -3.631 1.00 72.23 C ATOM 211 NH1 ARG A 15 15.428 9.004 -4.885 1.00 44.14 N ATOM 212 NH2 ARG A 15 15.252 10.565 -3.212 1.00 64.41 N ATOM 0 H ARG A 15 13.647 3.788 -6.712 1.00 15.34 H new ATOM 0 HA ARG A 15 11.709 4.695 -4.830 1.00 52.11 H new ATOM 0 HB2 ARG A 15 14.225 4.909 -4.672 1.00 64.43 H new ATOM 0 HB3 ARG A 15 14.160 6.112 -5.945 1.00 64.43 H new ATOM 0 HG2 ARG A 15 13.092 7.698 -4.585 1.00 53.23 H new ATOM 0 HG3 ARG A 15 12.468 6.489 -3.481 1.00 53.23 H new ATOM 0 HD2 ARG A 15 14.424 6.362 -2.277 1.00 54.22 H new ATOM 0 HD3 ARG A 15 15.438 6.622 -3.682 1.00 54.22 H new ATOM 0 HE ARG A 15 14.480 8.640 -1.838 1.00 72.05 H new ATOM 0 HH11 ARG A 15 15.333 8.042 -5.211 1.00 44.14 H new ATOM 0 HH12 ARG A 15 15.754 9.729 -5.524 1.00 44.14 H new ATOM 0 HH21 ARG A 15 15.021 10.806 -2.248 1.00 64.41 H new ATOM 0 HH22 ARG A 15 15.578 11.287 -3.854 1.00 64.41 H new ATOM 226 N LEU A 16 11.289 5.741 -7.740 1.00 74.31 N ATOM 227 CA LEU A 16 10.539 6.631 -8.620 1.00 31.31 C ATOM 228 C LEU A 16 9.170 6.954 -8.030 1.00 30.43 C ATOM 229 O LEU A 16 8.659 8.062 -8.192 1.00 35.13 O ATOM 230 CB LEU A 16 10.374 5.995 -10.001 1.00 62.42 C ATOM 231 CG LEU A 16 9.040 5.296 -10.264 1.00 33.24 C ATOM 232 CD1 LEU A 16 8.852 5.045 -11.752 1.00 11.02 C ATOM 233 CD2 LEU A 16 8.960 3.990 -9.487 1.00 33.15 C ATOM 0 H LEU A 16 11.604 4.877 -8.183 1.00 74.31 H new ATOM 0 HA LEU A 16 11.100 7.560 -8.719 1.00 31.31 H new ATOM 0 HB2 LEU A 16 10.509 6.771 -10.755 1.00 62.42 H new ATOM 0 HB3 LEU A 16 11.175 5.270 -10.143 1.00 62.42 H new ATOM 0 HG LEU A 16 8.237 5.949 -9.923 1.00 33.24 H new ATOM 0 HD11 LEU A 16 7.897 4.547 -11.919 1.00 11.02 H new ATOM 0 HD12 LEU A 16 8.864 5.995 -12.286 1.00 11.02 H new ATOM 0 HD13 LEU A 16 9.660 4.413 -12.119 1.00 11.02 H new ATOM 0 HD21 LEU A 16 8.004 3.506 -9.686 1.00 33.15 H new ATOM 0 HD22 LEU A 16 9.771 3.332 -9.797 1.00 33.15 H new ATOM 0 HD23 LEU A 16 9.047 4.195 -8.420 1.00 33.15 H new ATOM 245 N TYR A 17 8.583 5.980 -7.343 1.00 70.32 N ATOM 246 CA TYR A 17 7.273 6.160 -6.729 1.00 21.04 C ATOM 247 C TYR A 17 7.349 7.140 -5.562 1.00 0.20 C ATOM 248 O TYR A 17 6.445 7.949 -5.358 1.00 12.50 O ATOM 249 CB TYR A 17 6.724 4.817 -6.246 1.00 31.45 C ATOM 250 CG TYR A 17 7.517 4.211 -5.110 1.00 2.35 C ATOM 251 CD1 TYR A 17 7.455 4.747 -3.829 1.00 41.54 C ATOM 252 CD2 TYR A 17 8.328 3.102 -5.317 1.00 3.25 C ATOM 253 CE1 TYR A 17 8.179 4.198 -2.789 1.00 12.01 C ATOM 254 CE2 TYR A 17 9.054 2.545 -4.282 1.00 5.24 C ATOM 255 CZ TYR A 17 8.977 3.097 -3.020 1.00 32.01 C ATOM 256 OH TYR A 17 9.698 2.546 -1.986 1.00 22.22 O ATOM 0 H TYR A 17 8.994 5.058 -7.197 1.00 70.32 H new ATOM 0 HA TYR A 17 6.600 6.570 -7.482 1.00 21.04 H new ATOM 0 HB2 TYR A 17 5.691 4.951 -5.926 1.00 31.45 H new ATOM 0 HB3 TYR A 17 6.711 4.118 -7.082 1.00 31.45 H new ATOM 0 HD1 TYR A 17 6.830 5.608 -3.644 1.00 41.54 H new ATOM 0 HD2 TYR A 17 8.392 2.668 -6.304 1.00 3.25 H new ATOM 0 HE1 TYR A 17 8.121 4.628 -1.800 1.00 12.01 H new ATOM 0 HE2 TYR A 17 9.679 1.682 -4.460 1.00 5.24 H new ATOM 0 HH TYR A 17 10.207 1.776 -2.316 1.00 22.22 H new ATOM 266 N GLU A 18 8.436 7.060 -4.800 1.00 55.31 N ATOM 267 CA GLU A 18 8.630 7.940 -3.654 1.00 1.14 C ATOM 268 C GLU A 18 8.647 9.403 -4.087 1.00 42.12 C ATOM 269 O GLU A 18 8.201 10.285 -3.353 1.00 11.54 O ATOM 270 CB GLU A 18 9.935 7.595 -2.933 1.00 62.14 C ATOM 271 CG GLU A 18 9.739 6.732 -1.698 1.00 40.21 C ATOM 272 CD GLU A 18 10.643 7.141 -0.552 1.00 24.24 C ATOM 273 OE1 GLU A 18 11.029 8.327 -0.493 1.00 63.11 O ATOM 274 OE2 GLU A 18 10.965 6.273 0.288 1.00 52.53 O ATOM 0 H GLU A 18 9.194 6.396 -4.956 1.00 55.31 H new ATOM 0 HA GLU A 18 7.795 7.792 -2.970 1.00 1.14 H new ATOM 0 HB2 GLU A 18 10.597 7.077 -3.627 1.00 62.14 H new ATOM 0 HB3 GLU A 18 10.436 8.519 -2.644 1.00 62.14 H new ATOM 0 HG2 GLU A 18 8.699 6.795 -1.376 1.00 40.21 H new ATOM 0 HG3 GLU A 18 9.931 5.690 -1.953 1.00 40.21 H new ATOM 281 N LEU A 19 9.166 9.653 -5.284 1.00 73.04 N ATOM 282 CA LEU A 19 9.242 11.009 -5.817 1.00 62.12 C ATOM 283 C LEU A 19 7.871 11.677 -5.804 1.00 42.23 C ATOM 284 O LEU A 19 7.706 12.769 -5.258 1.00 52.05 O ATOM 285 CB LEU A 19 9.798 10.987 -7.242 1.00 4.50 C ATOM 286 CG LEU A 19 11.322 11.009 -7.368 1.00 42.11 C ATOM 287 CD1 LEU A 19 11.881 9.595 -7.335 1.00 53.02 C ATOM 288 CD2 LEU A 19 11.741 11.721 -8.646 1.00 65.42 C ATOM 0 H LEU A 19 9.540 8.935 -5.904 1.00 73.04 H new ATOM 0 HA LEU A 19 9.913 11.586 -5.181 1.00 62.12 H new ATOM 0 HB2 LEU A 19 9.425 10.093 -7.742 1.00 4.50 H new ATOM 0 HB3 LEU A 19 9.396 11.845 -7.781 1.00 4.50 H new ATOM 0 HG LEU A 19 11.730 11.558 -6.519 1.00 42.11 H new ATOM 0 HD11 LEU A 19 12.967 9.631 -7.426 1.00 53.02 H new ATOM 0 HD12 LEU A 19 11.611 9.119 -6.392 1.00 53.02 H new ATOM 0 HD13 LEU A 19 11.466 9.020 -8.163 1.00 53.02 H new ATOM 0 HD21 LEU A 19 12.829 11.727 -8.719 1.00 65.42 H new ATOM 0 HD22 LEU A 19 11.322 11.200 -9.507 1.00 65.42 H new ATOM 0 HD23 LEU A 19 11.373 12.747 -8.629 1.00 65.42 H new ATOM 300 N LEU A 20 6.890 11.014 -6.407 1.00 2.42 N ATOM 301 CA LEU A 20 5.532 11.543 -6.463 1.00 34.10 C ATOM 302 C LEU A 20 4.802 11.312 -5.143 1.00 63.44 C ATOM 303 O LEU A 20 3.968 12.119 -4.733 1.00 74.14 O ATOM 304 CB LEU A 20 4.756 10.890 -7.609 1.00 22.14 C ATOM 305 CG LEU A 20 5.553 10.607 -8.883 1.00 30.34 C ATOM 306 CD1 LEU A 20 5.396 9.152 -9.298 1.00 54.44 C ATOM 307 CD2 LEU A 20 5.112 11.535 -10.005 1.00 32.11 C ATOM 0 H LEU A 20 7.010 10.110 -6.864 1.00 2.42 H new ATOM 0 HA LEU A 20 5.594 12.617 -6.639 1.00 34.10 H new ATOM 0 HB2 LEU A 20 4.338 9.950 -7.249 1.00 22.14 H new ATOM 0 HB3 LEU A 20 3.915 11.535 -7.866 1.00 22.14 H new ATOM 0 HG LEU A 20 6.607 10.793 -8.679 1.00 30.34 H new ATOM 0 HD11 LEU A 20 5.970 8.969 -10.206 1.00 54.44 H new ATOM 0 HD12 LEU A 20 5.762 8.505 -8.501 1.00 54.44 H new ATOM 0 HD13 LEU A 20 4.344 8.938 -9.485 1.00 54.44 H new ATOM 0 HD21 LEU A 20 5.690 11.319 -10.904 1.00 32.11 H new ATOM 0 HD22 LEU A 20 4.052 11.381 -10.209 1.00 32.11 H new ATOM 0 HD23 LEU A 20 5.277 12.570 -9.707 1.00 32.11 H new ATOM 319 N HIS A 21 5.124 10.205 -4.481 1.00 64.12 N ATOM 320 CA HIS A 21 4.502 9.869 -3.206 1.00 31.43 C ATOM 321 C HIS A 21 4.864 10.895 -2.137 1.00 2.31 C ATOM 322 O HIS A 21 4.183 11.013 -1.119 1.00 41.53 O ATOM 323 CB HIS A 21 4.934 8.473 -2.756 1.00 34.43 C ATOM 324 CG HIS A 21 3.937 7.403 -3.083 1.00 5.12 C ATOM 325 ND1 HIS A 21 3.429 6.535 -2.140 1.00 74.11 N ATOM 326 CD2 HIS A 21 3.355 7.065 -4.257 1.00 13.12 C ATOM 327 CE1 HIS A 21 2.577 5.708 -2.720 1.00 43.04 C ATOM 328 NE2 HIS A 21 2.514 6.009 -4.005 1.00 31.01 N ATOM 0 H HIS A 21 5.812 9.526 -4.807 1.00 64.12 H new ATOM 0 HA HIS A 21 3.421 9.880 -3.344 1.00 31.43 H new ATOM 0 HB2 HIS A 21 5.886 8.227 -3.226 1.00 34.43 H new ATOM 0 HB3 HIS A 21 5.104 8.483 -1.679 1.00 34.43 H new ATOM 0 HD2 HIS A 21 3.521 7.538 -5.214 1.00 13.12 H new ATOM 0 HE1 HIS A 21 2.026 4.920 -2.228 1.00 43.04 H new ATOM 0 HE2 HIS A 21 1.935 5.534 -4.697 1.00 31.01 H new ATOM 336 N GLY A 22 5.943 11.636 -2.375 1.00 73.44 N ATOM 337 CA GLY A 22 6.377 12.642 -1.424 1.00 21.30 C ATOM 338 C GLY A 22 6.374 14.038 -2.014 1.00 71.24 C ATOM 339 O GLY A 22 5.809 14.964 -1.433 1.00 23.45 O ATOM 0 H GLY A 22 6.524 11.557 -3.210 1.00 73.44 H new ATOM 0 HA2 GLY A 22 5.724 12.618 -0.552 1.00 21.30 H new ATOM 0 HA3 GLY A 22 7.381 12.400 -1.077 1.00 21.30 H new ATOM 343 N ALA A 23 7.007 14.190 -3.173 1.00 4.24 N ATOM 344 CA ALA A 23 7.075 15.483 -3.842 1.00 1.30 C ATOM 345 C ALA A 23 5.838 15.722 -4.701 1.00 11.22 C ATOM 346 O ALA A 23 5.739 16.732 -5.396 1.00 55.31 O ATOM 347 CB ALA A 23 8.335 15.573 -4.691 1.00 34.02 C ATOM 0 H ALA A 23 7.480 13.434 -3.668 1.00 4.24 H new ATOM 0 HA ALA A 23 7.110 16.259 -3.077 1.00 1.30 H new ATOM 0 HB1 ALA A 23 8.372 16.544 -5.185 1.00 34.02 H new ATOM 0 HB2 ALA A 23 9.212 15.456 -4.054 1.00 34.02 H new ATOM 0 HB3 ALA A 23 8.324 14.784 -5.443 1.00 34.02 H new ATOM 353 N GLY A 24 4.896 14.785 -4.648 1.00 62.11 N ATOM 354 CA GLY A 24 3.678 14.912 -5.427 1.00 3.31 C ATOM 355 C GLY A 24 2.430 14.737 -4.584 1.00 65.24 C ATOM 356 O GLY A 24 1.396 15.342 -4.862 1.00 70.21 O ATOM 0 H GLY A 24 4.955 13.940 -4.079 1.00 62.11 H new ATOM 0 HA2 GLY A 24 3.656 15.892 -5.904 1.00 3.31 H new ATOM 0 HA3 GLY A 24 3.681 14.169 -6.225 1.00 3.31 H new ATOM 360 N ASN A 25 2.527 13.905 -3.553 1.00 22.44 N ATOM 361 CA ASN A 25 1.396 13.649 -2.668 1.00 41.11 C ATOM 362 C ASN A 25 1.070 14.883 -1.831 1.00 65.43 C ATOM 363 O ASN A 25 -0.091 15.146 -1.520 1.00 35.45 O ATOM 364 CB ASN A 25 1.697 12.462 -1.751 1.00 61.11 C ATOM 365 CG ASN A 25 0.492 12.045 -0.931 1.00 34.31 C ATOM 366 OD1 ASN A 25 -0.412 11.374 -1.431 1.00 44.33 O ATOM 367 ND2 ASN A 25 0.473 12.441 0.336 1.00 15.13 N ATOM 0 H ASN A 25 3.377 13.396 -3.309 1.00 22.44 H new ATOM 0 HA ASN A 25 0.530 13.411 -3.286 1.00 41.11 H new ATOM 0 HB2 ASN A 25 2.033 11.618 -2.353 1.00 61.11 H new ATOM 0 HB3 ASN A 25 2.516 12.723 -1.081 1.00 61.11 H new ATOM 0 HD21 ASN A 25 -0.312 12.190 0.937 1.00 15.13 H new ATOM 0 HD22 ASN A 25 1.244 12.996 0.709 1.00 15.13 H new ATOM 374 N HIS A 26 2.104 15.636 -1.471 1.00 44.51 N ATOM 375 CA HIS A 26 1.929 16.844 -0.671 1.00 74.44 C ATOM 376 C HIS A 26 1.094 17.877 -1.423 1.00 64.50 C ATOM 377 O HIS A 26 0.397 18.687 -0.814 1.00 73.01 O ATOM 378 CB HIS A 26 3.288 17.439 -0.303 1.00 33.13 C ATOM 379 CG HIS A 26 3.430 17.750 1.156 1.00 71.35 C ATOM 380 ND1 HIS A 26 3.772 18.999 1.629 1.00 31.20 N ATOM 381 CD2 HIS A 26 3.272 16.965 2.247 1.00 3.23 C ATOM 382 CE1 HIS A 26 3.820 18.969 2.949 1.00 64.22 C ATOM 383 NE2 HIS A 26 3.521 17.746 3.349 1.00 13.31 N ATOM 0 H HIS A 26 3.072 15.432 -1.720 1.00 44.51 H new ATOM 0 HA HIS A 26 1.401 16.572 0.243 1.00 74.44 H new ATOM 0 HB2 HIS A 26 4.072 16.741 -0.595 1.00 33.13 H new ATOM 0 HB3 HIS A 26 3.443 18.352 -0.878 1.00 33.13 H new ATOM 0 HD2 HIS A 26 3.001 15.920 2.250 1.00 3.23 H new ATOM 0 HE1 HIS A 26 4.062 19.802 3.592 1.00 64.22 H new ATOM 0 HE2 HIS A 26 3.481 17.433 4.319 1.00 13.31 H new ATOM 391 N ALA A 27 1.173 17.841 -2.749 1.00 55.53 N ATOM 392 CA ALA A 27 0.424 18.773 -3.583 1.00 41.44 C ATOM 393 C ALA A 27 -1.071 18.689 -3.295 1.00 40.33 C ATOM 394 O ALA A 27 -1.775 19.698 -3.318 1.00 42.52 O ATOM 395 CB ALA A 27 0.696 18.500 -5.055 1.00 61.13 C ATOM 0 H ALA A 27 1.747 17.177 -3.268 1.00 55.53 H new ATOM 0 HA ALA A 27 0.757 19.783 -3.344 1.00 41.44 H new ATOM 0 HB1 ALA A 27 0.130 19.203 -5.666 1.00 61.13 H new ATOM 0 HB2 ALA A 27 1.761 18.619 -5.256 1.00 61.13 H new ATOM 0 HB3 ALA A 27 0.392 17.482 -5.298 1.00 61.13 H new ATOM 401 N ALA A 28 -1.550 17.479 -3.025 1.00 4.31 N ATOM 402 CA ALA A 28 -2.961 17.264 -2.731 1.00 50.20 C ATOM 403 C ALA A 28 -3.254 17.489 -1.251 1.00 71.15 C ATOM 404 O ALA A 28 -4.349 17.912 -0.883 1.00 21.12 O ATOM 405 CB ALA A 28 -3.379 15.862 -3.147 1.00 21.42 C ATOM 0 H ALA A 28 -0.981 16.633 -3.004 1.00 4.31 H new ATOM 0 HA ALA A 28 -3.541 17.988 -3.303 1.00 50.20 H new ATOM 0 HB1 ALA A 28 -4.435 15.715 -2.922 1.00 21.42 H new ATOM 0 HB2 ALA A 28 -3.216 15.736 -4.217 1.00 21.42 H new ATOM 0 HB3 ALA A 28 -2.786 15.128 -2.601 1.00 21.42 H new ATOM 411 N GLY A 29 -2.268 17.202 -0.407 1.00 61.21 N ATOM 412 CA GLY A 29 -2.441 17.378 1.023 1.00 42.20 C ATOM 413 C GLY A 29 -2.568 18.837 1.416 1.00 22.41 C ATOM 414 O GLY A 29 -3.338 19.180 2.313 1.00 34.53 O ATOM 0 H GLY A 29 -1.353 16.851 -0.688 1.00 61.21 H new ATOM 0 HA2 GLY A 29 -3.331 16.839 1.347 1.00 42.20 H new ATOM 0 HA3 GLY A 29 -1.592 16.937 1.546 1.00 42.20 H new ATOM 418 N ILE A 30 -1.809 19.697 0.745 1.00 34.20 N ATOM 419 CA ILE A 30 -1.841 21.126 1.030 1.00 24.11 C ATOM 420 C ILE A 30 -2.928 21.824 0.221 1.00 14.22 C ATOM 421 O ILE A 30 -3.617 22.714 0.723 1.00 25.15 O ATOM 422 CB ILE A 30 -0.485 21.790 0.727 1.00 44.23 C ATOM 423 CG1 ILE A 30 0.543 21.415 1.797 1.00 73.44 C ATOM 424 CG2 ILE A 30 -0.642 23.301 0.643 1.00 0.10 C ATOM 425 CD1 ILE A 30 0.436 19.978 2.259 1.00 40.31 C ATOM 0 H ILE A 30 -1.165 19.429 0.001 1.00 34.20 H new ATOM 0 HA ILE A 30 -2.059 21.231 2.093 1.00 24.11 H new ATOM 0 HB ILE A 30 -0.127 21.427 -0.236 1.00 44.23 H new ATOM 0 HG12 ILE A 30 1.545 21.588 1.404 1.00 73.44 H new ATOM 0 HG13 ILE A 30 0.419 22.075 2.656 1.00 73.44 H new ATOM 0 HG21 ILE A 30 0.325 23.756 0.428 1.00 0.10 H new ATOM 0 HG22 ILE A 30 -1.345 23.550 -0.152 1.00 0.10 H new ATOM 0 HG23 ILE A 30 -1.019 23.681 1.593 1.00 0.10 H new ATOM 0 HD11 ILE A 30 1.194 19.782 3.017 1.00 40.31 H new ATOM 0 HD12 ILE A 30 -0.553 19.805 2.682 1.00 40.31 H new ATOM 0 HD13 ILE A 30 0.590 19.311 1.411 1.00 40.31 H new ATOM 437 N LEU A 31 -3.080 21.415 -1.033 1.00 61.43 N ATOM 438 CA LEU A 31 -4.086 21.999 -1.913 1.00 12.31 C ATOM 439 C LEU A 31 -5.482 21.859 -1.313 1.00 64.31 C ATOM 440 O LEU A 31 -6.332 22.735 -1.477 1.00 64.44 O ATOM 441 CB LEU A 31 -4.040 21.331 -3.288 1.00 52.22 C ATOM 442 CG LEU A 31 -2.950 21.827 -4.239 1.00 71.10 C ATOM 443 CD1 LEU A 31 -2.792 20.873 -5.413 1.00 41.41 C ATOM 444 CD2 LEU A 31 -3.269 23.232 -4.730 1.00 21.33 C ATOM 0 H LEU A 31 -2.519 20.680 -1.464 1.00 61.43 H new ATOM 0 HA LEU A 31 -3.863 23.060 -2.024 1.00 12.31 H new ATOM 0 HB2 LEU A 31 -3.909 20.259 -3.145 1.00 52.22 H new ATOM 0 HB3 LEU A 31 -5.007 21.472 -3.771 1.00 52.22 H new ATOM 0 HG LEU A 31 -2.006 21.860 -3.694 1.00 71.10 H new ATOM 0 HD11 LEU A 31 -2.012 21.242 -6.079 1.00 41.41 H new ATOM 0 HD12 LEU A 31 -2.517 19.885 -5.044 1.00 41.41 H new ATOM 0 HD13 LEU A 31 -3.734 20.808 -5.958 1.00 41.41 H new ATOM 0 HD21 LEU A 31 -2.483 23.569 -5.406 1.00 21.33 H new ATOM 0 HD22 LEU A 31 -4.223 23.225 -5.258 1.00 21.33 H new ATOM 0 HD23 LEU A 31 -3.331 23.910 -3.879 1.00 21.33 H new ATOM 456 N THR A 32 -5.711 20.751 -0.614 1.00 51.14 N ATOM 457 CA THR A 32 -7.002 20.496 0.011 1.00 34.12 C ATOM 458 C THR A 32 -7.043 21.046 1.432 1.00 31.44 C ATOM 459 O THR A 32 -8.061 21.582 1.873 1.00 43.23 O ATOM 460 CB THR A 32 -7.322 18.989 0.046 1.00 3.43 C ATOM 461 OG1 THR A 32 -8.612 18.776 0.629 1.00 31.51 O ATOM 462 CG2 THR A 32 -6.269 18.231 0.841 1.00 41.52 C ATOM 0 H THR A 32 -5.019 20.017 -0.467 1.00 51.14 H new ATOM 0 HA THR A 32 -7.752 21.005 -0.594 1.00 34.12 H new ATOM 0 HB THR A 32 -7.320 18.615 -0.978 1.00 3.43 H new ATOM 0 HG1 THR A 32 -8.809 17.816 0.646 1.00 31.51 H new ATOM 0 HG21 THR A 32 -6.516 17.169 0.852 1.00 41.52 H new ATOM 0 HG22 THR A 32 -5.292 18.372 0.378 1.00 41.52 H new ATOM 0 HG23 THR A 32 -6.244 18.608 1.863 1.00 41.52 H new ATOM 470 N LEU A 33 -5.931 20.910 2.146 1.00 30.32 N ATOM 471 CA LEU A 33 -5.839 21.394 3.519 1.00 12.12 C ATOM 472 C LEU A 33 -6.545 22.738 3.671 1.00 60.30 C ATOM 473 O LEU A 33 -6.341 23.655 2.877 1.00 60.50 O ATOM 474 CB LEU A 33 -4.374 21.525 3.938 1.00 63.31 C ATOM 475 CG LEU A 33 -3.960 20.743 5.185 1.00 63.31 C ATOM 476 CD1 LEU A 33 -2.455 20.821 5.389 1.00 3.41 C ATOM 477 CD2 LEU A 33 -4.694 21.266 6.411 1.00 72.33 C ATOM 0 H LEU A 33 -5.080 20.468 1.797 1.00 30.32 H new ATOM 0 HA LEU A 33 -6.332 20.669 4.167 1.00 12.12 H new ATOM 0 HB2 LEU A 33 -3.749 21.201 3.106 1.00 63.31 H new ATOM 0 HB3 LEU A 33 -4.158 22.580 4.107 1.00 63.31 H new ATOM 0 HG LEU A 33 -4.233 19.697 5.042 1.00 63.31 H new ATOM 0 HD11 LEU A 33 -2.179 20.259 6.281 1.00 3.41 H new ATOM 0 HD12 LEU A 33 -1.948 20.398 4.522 1.00 3.41 H new ATOM 0 HD13 LEU A 33 -2.158 21.863 5.510 1.00 3.41 H new ATOM 0 HD21 LEU A 33 -4.387 20.698 7.289 1.00 72.33 H new ATOM 0 HD22 LEU A 33 -4.453 22.319 6.558 1.00 72.33 H new ATOM 0 HD23 LEU A 33 -5.769 21.157 6.266 1.00 72.33 H new HETATM 489 N NH2 A 34 -7.377 22.850 4.700 1.00 72.22 N TER 492 NH2 A 34