USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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+ -149:sc= 1.21 (180deg=0.257) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -85:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.27 (180deg=1.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.297 13.867 21.408 1.00 0.00 N ATOM 2 CA ALA A 1 20.809 14.949 22.278 1.00 0.00 C ATOM 3 C ALA A 1 21.170 16.317 21.701 1.00 0.00 C ATOM 4 O ALA A 1 22.194 16.458 21.028 1.00 0.00 O ATOM 5 CB ALA A 1 21.349 14.800 23.705 1.00 0.00 C ATOM 0 H1 ALA A 1 20.657 13.050 21.478 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.327 14.200 20.423 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.252 13.585 21.707 1.00 0.00 H new ATOM 0 HA ALA A 1 19.722 14.875 22.323 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.971 15.614 24.324 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.022 13.847 24.120 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.438 14.833 23.687 1.00 0.00 H new ATOM 13 N PHE A 2 20.339 17.329 21.960 1.00 0.00 N ATOM 14 CA PHE A 2 20.638 18.742 21.682 1.00 0.00 C ATOM 15 C PHE A 2 21.650 19.326 22.682 1.00 0.00 C ATOM 16 O PHE A 2 21.773 18.838 23.807 1.00 0.00 O ATOM 17 CB PHE A 2 19.334 19.550 21.713 1.00 0.00 C ATOM 18 CG PHE A 2 18.259 18.986 20.811 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.365 19.099 19.414 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.178 18.283 21.367 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.403 18.498 18.582 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.231 17.672 20.533 1.00 0.00 C ATOM 23 CZ PHE A 2 16.336 17.776 19.137 1.00 0.00 C ATOM 0 H PHE A 2 19.419 17.190 22.378 1.00 0.00 H new ATOM 0 HA PHE A 2 21.093 18.805 20.693 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.960 19.583 22.736 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.544 20.578 21.417 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.187 19.648 18.979 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.076 18.213 22.440 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.486 18.593 17.509 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.414 17.116 20.968 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.604 17.306 18.498 1.00 0.00 H new ATOM 33 N CYS A 3 22.349 20.397 22.298 1.00 0.00 N ATOM 34 CA CYS A 3 23.305 21.113 23.154 1.00 0.00 C ATOM 35 C CYS A 3 22.711 22.419 23.719 1.00 0.00 C ATOM 36 O CYS A 3 21.695 22.923 23.233 1.00 0.00 O ATOM 37 CB CYS A 3 24.594 21.338 22.356 1.00 0.00 C ATOM 38 SG CYS A 3 24.418 22.347 20.865 1.00 0.00 S ATOM 0 H CYS A 3 22.266 20.801 21.365 1.00 0.00 H new ATOM 0 HA CYS A 3 23.537 20.510 24.032 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.328 21.810 23.009 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.999 20.367 22.071 1.00 0.00 H new ATOM 43 N ASN A 4 23.345 22.981 24.751 1.00 0.00 N ATOM 44 CA ASN A 4 22.957 24.235 25.415 1.00 0.00 C ATOM 45 C ASN A 4 23.667 25.467 24.804 1.00 0.00 C ATOM 46 O ASN A 4 24.288 26.259 25.520 1.00 0.00 O ATOM 47 CB ASN A 4 23.204 24.087 26.931 1.00 0.00 C ATOM 48 CG ASN A 4 22.328 23.045 27.596 1.00 0.00 C ATOM 49 OD1 ASN A 4 22.742 21.930 27.891 1.00 0.00 O ATOM 50 ND2 ASN A 4 21.092 23.374 27.878 1.00 0.00 N ATOM 0 H ASN A 4 24.177 22.561 25.166 1.00 0.00 H new ATOM 0 HA ASN A 4 21.895 24.418 25.251 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.250 23.827 27.095 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.036 25.050 27.413 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.479 22.703 28.341 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.743 24.301 27.634 1.00 0.00 H new ATOM 57 N LEU A 5 23.629 25.629 23.474 1.00 0.00 N ATOM 58 CA LEU A 5 24.392 26.659 22.752 1.00 0.00 C ATOM 59 C LEU A 5 24.130 28.085 23.267 1.00 0.00 C ATOM 60 O LEU A 5 25.081 28.853 23.388 1.00 0.00 O ATOM 61 CB LEU A 5 24.113 26.545 21.239 1.00 0.00 C ATOM 62 CG LEU A 5 24.862 27.566 20.356 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.382 27.454 20.469 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.476 27.366 18.890 1.00 0.00 C ATOM 0 H LEU A 5 23.062 25.043 22.862 1.00 0.00 H new ATOM 0 HA LEU A 5 25.449 26.473 22.941 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.379 25.540 20.911 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.042 26.661 21.073 1.00 0.00 H new ATOM 0 HG LEU A 5 24.569 28.553 20.713 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.851 28.198 19.825 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.684 27.627 21.502 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.697 26.457 20.161 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.008 28.089 18.272 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.743 26.356 18.578 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.402 27.510 18.774 1.00 0.00 H new ATOM 76 N ARG A 6 22.891 28.444 23.631 1.00 0.00 N ATOM 77 CA ARG A 6 22.557 29.799 24.122 1.00 0.00 C ATOM 78 C ARG A 6 23.209 30.153 25.462 1.00 0.00 C ATOM 79 O ARG A 6 23.680 31.279 25.638 1.00 0.00 O ATOM 80 CB ARG A 6 21.033 29.986 24.132 1.00 0.00 C ATOM 81 CG ARG A 6 20.289 29.195 25.221 1.00 0.00 C ATOM 82 CD ARG A 6 18.787 29.185 24.938 1.00 0.00 C ATOM 83 NE ARG A 6 18.432 28.373 23.757 1.00 0.00 N ATOM 84 CZ ARG A 6 17.211 28.184 23.293 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.170 28.679 23.899 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.029 27.500 22.204 1.00 0.00 N ATOM 0 H ARG A 6 22.092 27.811 23.596 1.00 0.00 H new ATOM 0 HA ARG A 6 22.991 30.515 23.423 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.813 31.046 24.259 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.640 29.693 23.159 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.665 28.173 25.259 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.479 29.641 26.197 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.260 28.798 25.810 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.444 30.208 24.786 1.00 0.00 H new ATOM 0 HE ARG A 6 19.196 27.919 23.257 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.289 29.226 24.752 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.236 28.519 23.521 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.830 27.109 21.708 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.085 27.354 21.845 1.00 0.00 H new ATOM 100 N ARG A 7 23.282 29.172 26.372 1.00 0.00 N ATOM 101 CA ARG A 7 23.931 29.259 27.693 1.00 0.00 C ATOM 102 C ARG A 7 25.457 29.185 27.575 1.00 0.00 C ATOM 103 O ARG A 7 26.173 29.934 28.231 1.00 0.00 O ATOM 104 CB ARG A 7 23.375 28.131 28.578 1.00 0.00 C ATOM 105 CG ARG A 7 23.776 28.282 30.054 1.00 0.00 C ATOM 106 CD ARG A 7 23.306 27.078 30.881 1.00 0.00 C ATOM 107 NE ARG A 7 21.835 27.000 30.943 1.00 0.00 N ATOM 108 CZ ARG A 7 21.068 25.929 30.858 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.533 24.721 30.695 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.782 26.068 30.948 1.00 0.00 N ATOM 0 H ARG A 7 22.872 28.253 26.202 1.00 0.00 H new ATOM 0 HA ARG A 7 23.708 30.224 28.149 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.288 28.117 28.501 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.734 27.172 28.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.859 28.380 30.132 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.344 29.197 30.460 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.701 26.160 30.445 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.710 27.150 31.891 1.00 0.00 H new ATOM 0 HE ARG A 7 21.348 27.887 31.068 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.539 24.567 30.626 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.891 23.931 30.636 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.377 26.995 31.082 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.175 25.251 30.884 1.00 0.00 H new ATOM 124 N CYS A 8 25.957 28.349 26.672 1.00 0.00 N ATOM 125 CA CYS A 8 27.370 28.274 26.301 1.00 0.00 C ATOM 126 C CYS A 8 27.882 29.622 25.751 1.00 0.00 C ATOM 127 O CYS A 8 28.870 30.165 26.245 1.00 0.00 O ATOM 128 CB CYS A 8 27.467 27.134 25.285 1.00 0.00 C ATOM 129 SG CYS A 8 29.082 26.750 24.581 1.00 0.00 S ATOM 0 H CYS A 8 25.376 27.684 26.162 1.00 0.00 H new ATOM 0 HA CYS A 8 28.010 28.073 27.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.089 26.230 25.763 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.792 27.365 24.461 1.00 0.00 H new ATOM 134 N GLU A 9 27.142 30.228 24.815 1.00 0.00 N ATOM 135 CA GLU A 9 27.458 31.511 24.169 1.00 0.00 C ATOM 136 C GLU A 9 27.401 32.738 25.095 1.00 0.00 C ATOM 137 O GLU A 9 27.879 33.807 24.712 1.00 0.00 O ATOM 138 CB GLU A 9 26.459 31.759 23.024 1.00 0.00 C ATOM 139 CG GLU A 9 26.893 31.146 21.695 1.00 0.00 C ATOM 140 CD GLU A 9 27.893 32.064 20.979 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.907 32.448 21.604 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.636 32.457 19.812 1.00 0.00 O1- ATOM 0 H GLU A 9 26.271 29.823 24.472 1.00 0.00 H new ATOM 0 HA GLU A 9 28.489 31.412 23.829 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.488 31.350 23.304 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.327 32.833 22.894 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.347 30.170 21.869 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.021 30.984 21.061 1.00 0.00 H new ATOM 149 N LEU A 10 26.794 32.621 26.283 1.00 0.00 N ATOM 150 CA LEU A 10 26.860 33.657 27.332 1.00 0.00 C ATOM 151 C LEU A 10 27.875 33.327 28.438 1.00 0.00 C ATOM 152 O LEU A 10 28.571 34.227 28.918 1.00 0.00 O ATOM 153 CB LEU A 10 25.451 34.020 27.853 1.00 0.00 C ATOM 154 CG LEU A 10 24.750 33.050 28.825 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.096 33.319 30.294 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.231 33.174 28.699 1.00 0.00 C ATOM 0 H LEU A 10 26.242 31.806 26.548 1.00 0.00 H new ATOM 0 HA LEU A 10 27.254 34.563 26.872 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.520 34.990 28.346 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.801 34.148 26.987 1.00 0.00 H new ATOM 0 HG LEU A 10 25.101 32.056 28.549 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.572 32.604 30.928 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.171 33.214 30.440 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.791 34.331 30.560 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.751 32.483 29.392 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.928 34.194 28.936 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.930 32.934 27.679 1.00 0.00 H new ATOM 168 N SER A 11 28.007 32.053 28.824 1.00 0.00 N ATOM 169 CA SER A 11 28.887 31.639 29.925 1.00 0.00 C ATOM 170 C SER A 11 30.350 31.654 29.501 1.00 0.00 C ATOM 171 O SER A 11 31.155 32.354 30.118 1.00 0.00 O ATOM 172 CB SER A 11 28.511 30.261 30.479 1.00 0.00 C ATOM 173 OG SER A 11 29.387 29.962 31.550 1.00 0.00 O ATOM 0 H SER A 11 27.508 31.280 28.383 1.00 0.00 H new ATOM 0 HA SER A 11 28.748 32.368 30.724 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.476 30.258 30.822 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.591 29.503 29.700 1.00 0.00 H new ATOM 0 HG SER A 11 29.162 29.083 31.921 1.00 0.00 H new ATOM 179 N CYS A 12 30.704 30.993 28.397 1.00 0.00 N ATOM 180 CA CYS A 12 32.069 31.037 27.866 1.00 0.00 C ATOM 181 C CYS A 12 32.472 32.461 27.454 1.00 0.00 C ATOM 182 O CYS A 12 33.628 32.859 27.617 1.00 0.00 O ATOM 183 CB CYS A 12 32.167 30.038 26.712 1.00 0.00 C ATOM 184 SG CYS A 12 32.156 28.323 27.293 1.00 0.00 S ATOM 0 H CYS A 12 30.062 30.419 27.851 1.00 0.00 H new ATOM 0 HA CYS A 12 32.780 30.751 28.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.334 30.193 26.027 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.082 30.224 26.149 1.00 0.00 H new ATOM 189 N ARG A 13 31.501 33.282 27.041 1.00 0.00 N ATOM 190 CA ARG A 13 31.719 34.678 26.649 1.00 0.00 C ATOM 191 C ARG A 13 32.078 35.578 27.832 1.00 0.00 C ATOM 192 O ARG A 13 32.788 36.562 27.638 1.00 0.00 O ATOM 193 CB ARG A 13 30.483 35.142 25.875 1.00 0.00 C ATOM 194 CG ARG A 13 30.658 36.507 25.194 1.00 0.00 C ATOM 195 CD ARG A 13 29.492 36.810 24.243 1.00 0.00 C ATOM 196 NE ARG A 13 29.403 35.821 23.150 1.00 0.00 N ATOM 197 CZ ARG A 13 29.931 35.916 21.944 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.630 36.928 21.531 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.784 34.978 21.065 1.00 0.00 N ATOM 0 H ARG A 13 30.526 32.991 26.969 1.00 0.00 H new ATOM 0 HA ARG A 13 32.592 34.751 26.001 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.238 34.397 25.118 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.635 35.193 26.558 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.724 37.288 25.952 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.596 36.521 24.639 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.558 36.816 24.804 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.617 37.807 23.821 1.00 0.00 H new ATOM 0 HE ARG A 13 28.875 34.971 23.349 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.801 37.718 22.154 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.008 36.934 20.584 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.250 34.141 21.297 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.202 35.076 20.140 1.00 0.00 H new ATOM 213 N SER A 14 31.713 35.200 29.062 1.00 0.00 N ATOM 214 CA SER A 14 32.200 35.883 30.274 1.00 0.00 C ATOM 215 C SER A 14 33.718 35.713 30.496 1.00 0.00 C ATOM 216 O SER A 14 34.373 36.607 31.039 1.00 0.00 O ATOM 217 CB SER A 14 31.406 35.442 31.513 1.00 0.00 C ATOM 218 OG SER A 14 31.722 34.120 31.910 1.00 0.00 O ATOM 0 H SER A 14 31.080 34.422 29.249 1.00 0.00 H new ATOM 0 HA SER A 14 32.031 36.948 30.115 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.612 36.126 32.337 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.339 35.510 31.302 1.00 0.00 H new ATOM 0 HG SER A 14 31.179 33.486 31.397 1.00 0.00 H new ATOM 224 N LEU A 15 34.304 34.611 30.006 1.00 0.00 N ATOM 225 CA LEU A 15 35.757 34.382 29.936 1.00 0.00 C ATOM 226 C LEU A 15 36.384 34.972 28.654 1.00 0.00 C ATOM 227 O LEU A 15 37.586 35.250 28.597 1.00 0.00 O ATOM 228 CB LEU A 15 36.035 32.868 30.018 1.00 0.00 C ATOM 229 CG LEU A 15 35.338 32.102 31.159 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.781 30.637 31.138 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.660 32.680 32.536 1.00 0.00 C ATOM 0 H LEU A 15 33.764 33.829 29.635 1.00 0.00 H new ATOM 0 HA LEU A 15 36.220 34.896 30.779 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.739 32.415 29.072 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.111 32.724 30.117 1.00 0.00 H new ATOM 0 HG LEU A 15 34.265 32.194 30.993 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.287 30.096 31.945 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.510 30.189 30.182 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.861 30.582 31.271 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.143 32.103 33.303 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.735 32.632 32.708 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.332 33.718 32.581 1.00 0.00 H new ATOM 243 N GLY A 16 35.565 35.188 27.622 1.00 0.00 N ATOM 244 CA GLY A 16 35.961 35.668 26.294 1.00 0.00 C ATOM 245 C GLY A 16 36.078 34.575 25.229 1.00 0.00 C ATOM 246 O GLY A 16 36.705 34.801 24.197 1.00 0.00 O ATOM 0 H GLY A 16 34.560 35.026 27.692 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.234 36.408 25.958 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.920 36.179 26.378 1.00 0.00 H new ATOM 250 N LEU A 17 35.534 33.379 25.476 1.00 0.00 N ATOM 251 CA LEU A 17 35.430 32.290 24.513 1.00 0.00 C ATOM 252 C LEU A 17 34.059 32.293 23.814 1.00 0.00 C ATOM 253 O LEU A 17 33.018 32.423 24.458 1.00 0.00 O ATOM 254 CB LEU A 17 35.700 30.947 25.220 1.00 0.00 C ATOM 255 CG LEU A 17 37.164 30.743 25.642 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.514 31.362 26.999 1.00 0.00 C ATOM 257 CD2 LEU A 17 37.507 29.258 25.748 1.00 0.00 C ATOM 0 H LEU A 17 35.141 33.139 26.386 1.00 0.00 H new ATOM 0 HA LEU A 17 36.182 32.432 23.737 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.066 30.880 26.104 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.408 30.134 24.556 1.00 0.00 H new ATOM 0 HG LEU A 17 37.737 31.243 24.861 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.564 31.175 27.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.336 32.437 26.965 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.891 30.915 27.774 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.549 29.146 26.048 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.863 28.788 26.491 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.355 28.779 24.781 1.00 0.00 H new ATOM 269 N LEU A 18 34.073 32.095 22.499 1.00 0.00 N ATOM 270 CA LEU A 18 32.905 31.833 21.659 1.00 0.00 C ATOM 271 C LEU A 18 32.269 30.492 22.043 1.00 0.00 C ATOM 272 O LEU A 18 32.977 29.491 22.163 1.00 0.00 O ATOM 273 CB LEU A 18 33.406 31.804 20.199 1.00 0.00 C ATOM 274 CG LEU A 18 32.346 31.461 19.139 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.319 32.578 18.981 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.022 31.255 17.790 1.00 0.00 C ATOM 0 H LEU A 18 34.941 32.113 21.963 1.00 0.00 H new ATOM 0 HA LEU A 18 32.143 32.601 21.789 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.830 32.779 19.960 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.215 31.077 20.126 1.00 0.00 H new ATOM 0 HG LEU A 18 31.838 30.555 19.470 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.588 32.296 18.223 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.811 32.742 19.931 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.823 33.495 18.676 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.270 31.012 17.039 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.542 32.168 17.500 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.739 30.437 17.863 1.00 0.00 H new ATOM 288 N GLY A 19 30.942 30.450 22.183 1.00 0.00 N ATOM 289 CA GLY A 19 30.211 29.185 22.317 1.00 0.00 C ATOM 290 C GLY A 19 30.007 28.536 20.950 1.00 0.00 C ATOM 291 O GLY A 19 29.411 29.145 20.059 1.00 0.00 O ATOM 0 H GLY A 19 30.349 31.280 22.207 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.762 28.507 22.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.245 29.365 22.788 1.00 0.00 H new ATOM 295 N LYS A 20 30.532 27.327 20.764 1.00 0.00 N ATOM 296 CA LYS A 20 30.657 26.634 19.475 1.00 0.00 C ATOM 297 C LYS A 20 30.191 25.173 19.577 1.00 0.00 C ATOM 298 O LYS A 20 30.931 24.288 20.011 1.00 0.00 O ATOM 299 CB LYS A 20 32.131 26.769 19.015 1.00 0.00 C ATOM 300 CG LYS A 20 32.273 26.561 17.505 1.00 0.00 C ATOM 301 CD LYS A 20 31.865 27.818 16.721 1.00 0.00 C ATOM 302 CE LYS A 20 31.312 27.385 15.370 1.00 0.00 C ATOM 303 NZ LYS A 20 31.027 28.539 14.490 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.899 26.776 21.539 1.00 0.00 H new ATOM 0 HA LYS A 20 30.006 27.087 18.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.507 27.756 19.284 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.745 26.039 19.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.305 26.303 17.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.654 25.720 17.193 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.115 28.383 17.274 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.724 28.476 16.586 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.028 26.724 14.881 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.398 26.810 15.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.653 28.199 13.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.325 29.157 14.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.903 29.074 14.325 1.00 0.00 H new ATOM 317 N CYS A 21 28.957 24.906 19.154 1.00 0.00 N ATOM 318 CA CYS A 21 28.356 23.567 19.144 1.00 0.00 C ATOM 319 C CYS A 21 28.188 23.012 17.722 1.00 0.00 C ATOM 320 O CYS A 21 27.619 23.683 16.857 1.00 0.00 O ATOM 321 CB CYS A 21 27.008 23.600 19.873 1.00 0.00 C ATOM 322 SG CYS A 21 26.153 22.004 19.869 1.00 0.00 S ATOM 0 H CYS A 21 28.330 25.629 18.800 1.00 0.00 H new ATOM 0 HA CYS A 21 29.037 22.894 19.665 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.168 23.916 20.904 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.368 24.348 19.406 1.00 0.00 H new ATOM 327 N ILE A 22 28.617 21.765 17.517 1.00 0.00 N ATOM 328 CA ILE A 22 28.390 20.973 16.296 1.00 0.00 C ATOM 329 C ILE A 22 27.896 19.541 16.590 1.00 0.00 C ATOM 330 O ILE A 22 27.208 18.942 15.759 1.00 0.00 O ATOM 331 CB ILE A 22 29.670 21.005 15.426 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.402 20.415 14.024 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.866 20.309 16.102 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.545 20.638 13.026 1.00 0.00 C ATOM 0 H ILE A 22 29.152 21.256 18.220 1.00 0.00 H new ATOM 0 HA ILE A 22 27.576 21.428 15.732 1.00 0.00 H new ATOM 0 HB ILE A 22 29.945 22.054 15.312 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.220 19.345 14.120 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.491 20.858 13.622 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.736 20.362 15.447 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.091 20.807 17.045 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.619 19.265 16.293 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.281 20.195 12.066 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.713 21.707 12.898 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.454 20.170 13.404 1.00 0.00 H new ATOM 346 N GLY A 23 28.224 18.998 17.765 1.00 0.00 N ATOM 347 CA GLY A 23 27.818 17.674 18.246 1.00 0.00 C ATOM 348 C GLY A 23 26.770 17.696 19.365 1.00 0.00 C ATOM 349 O GLY A 23 25.876 18.541 19.383 1.00 0.00 O ATOM 0 H GLY A 23 28.808 19.493 18.439 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.422 17.102 17.406 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.701 17.145 18.604 1.00 0.00 H new ATOM 353 N GLU A 24 26.898 16.756 20.302 1.00 0.00 N ATOM 354 CA GLU A 24 26.018 16.579 21.472 1.00 0.00 C ATOM 355 C GLU A 24 26.168 17.679 22.539 1.00 0.00 C ATOM 356 O GLU A 24 25.274 17.867 23.364 1.00 0.00 O ATOM 357 CB GLU A 24 26.356 15.237 22.152 1.00 0.00 C ATOM 358 CG GLU A 24 26.177 13.989 21.276 1.00 0.00 C ATOM 359 CD GLU A 24 24.704 13.674 21.016 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.247 13.822 19.860 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.993 13.217 21.944 1.00 0.00 O1- ATOM 0 H GLU A 24 27.647 16.065 20.271 1.00 0.00 H new ATOM 0 HA GLU A 24 24.997 16.619 21.091 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.390 15.274 22.495 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.730 15.131 23.038 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.688 14.138 20.325 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.649 13.135 21.762 1.00 0.00 H new ATOM 368 N GLU A 25 27.302 18.383 22.564 1.00 0.00 N ATOM 369 CA GLU A 25 27.667 19.346 23.608 1.00 0.00 C ATOM 370 C GLU A 25 28.459 20.529 23.030 1.00 0.00 C ATOM 371 O GLU A 25 29.335 20.362 22.177 1.00 0.00 O ATOM 372 CB GLU A 25 28.455 18.631 24.724 1.00 0.00 C ATOM 373 CG GLU A 25 28.834 19.565 25.884 1.00 0.00 C ATOM 374 CD GLU A 25 29.494 18.809 27.036 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.868 18.655 28.116 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.675 18.415 26.907 1.00 0.00 O1- ATOM 0 H GLU A 25 28.013 18.297 21.838 1.00 0.00 H new ATOM 0 HA GLU A 25 26.753 19.758 24.036 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.858 17.805 25.110 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.362 18.199 24.301 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.513 20.337 25.521 1.00 0.00 H new ATOM 0 HG3 GLU A 25 27.940 20.072 26.248 1.00 0.00 H new ATOM 383 N CYS A 26 28.164 21.739 23.506 1.00 0.00 N ATOM 384 CA CYS A 26 28.834 22.962 23.078 1.00 0.00 C ATOM 385 C CYS A 26 30.266 23.070 23.630 1.00 0.00 C ATOM 386 O CYS A 26 30.472 22.978 24.845 1.00 0.00 O ATOM 387 CB CYS A 26 27.970 24.145 23.512 1.00 0.00 C ATOM 388 SG CYS A 26 28.536 25.750 22.900 1.00 0.00 S ATOM 0 H CYS A 26 27.442 21.897 24.209 1.00 0.00 H new ATOM 0 HA CYS A 26 28.943 22.955 21.993 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.949 23.979 23.168 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.939 24.176 24.601 1.00 0.00 H new ATOM 393 N LYS A 27 31.255 23.262 22.750 1.00 0.00 N ATOM 394 CA LYS A 27 32.658 23.548 23.092 1.00 0.00 C ATOM 395 C LYS A 27 32.959 25.053 23.065 1.00 0.00 C ATOM 396 O LYS A 27 32.191 25.833 22.505 1.00 0.00 O ATOM 397 CB LYS A 27 33.592 22.790 22.132 1.00 0.00 C ATOM 398 CG LYS A 27 33.481 21.257 22.193 1.00 0.00 C ATOM 399 CD LYS A 27 33.808 20.656 23.571 1.00 0.00 C ATOM 400 CE LYS A 27 32.544 20.295 24.364 1.00 0.00 C ATOM 401 NZ LYS A 27 32.862 19.493 25.570 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.098 23.222 21.743 1.00 0.00 H new ATOM 0 HA LYS A 27 32.833 23.205 24.112 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.382 23.114 21.113 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.621 23.074 22.351 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.469 20.966 21.913 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.154 20.825 21.452 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.419 19.763 23.440 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.403 21.368 24.144 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.027 21.208 24.660 1.00 0.00 H new ATOM 0 HE3 LYS A 27 31.861 19.735 23.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 31.981 19.140 25.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.464 18.688 25.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 33.365 20.087 26.260 1.00 0.00 H new ATOM 415 N CYS A 28 34.086 25.459 23.649 1.00 0.00 N ATOM 416 CA CYS A 28 34.483 26.865 23.798 1.00 0.00 C ATOM 417 C CYS A 28 35.917 27.136 23.314 1.00 0.00 C ATOM 418 O CYS A 28 36.868 26.422 23.655 1.00 0.00 O ATOM 419 CB CYS A 28 34.198 27.303 25.238 1.00 0.00 C ATOM 420 SG CYS A 28 32.420 27.251 25.598 1.00 0.00 S ATOM 0 H CYS A 28 34.766 24.808 24.041 1.00 0.00 H new ATOM 0 HA CYS A 28 33.882 27.490 23.137 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.732 26.653 25.931 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.574 28.314 25.395 1.00 0.00 H new ATOM 425 N VAL A 29 36.056 28.181 22.490 1.00 0.00 N ATOM 426 CA VAL A 29 37.262 28.544 21.711 1.00 0.00 C ATOM 427 C VAL A 29 37.371 30.072 21.523 1.00 0.00 C ATOM 428 O VAL A 29 36.375 30.766 21.710 1.00 0.00 O ATOM 429 CB VAL A 29 37.238 27.862 20.323 1.00 0.00 C ATOM 430 CG1 VAL A 29 37.480 26.355 20.435 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.934 28.103 19.548 1.00 0.00 C ATOM 0 H VAL A 29 35.291 28.838 22.335 1.00 0.00 H new ATOM 0 HA VAL A 29 38.129 28.197 22.274 1.00 0.00 H new ATOM 0 HB VAL A 29 38.049 28.327 19.763 1.00 0.00 H new ATOM 0 HG11 VAL A 29 37.456 25.908 19.441 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.454 26.176 20.891 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.702 25.907 21.053 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.985 27.597 18.584 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.093 27.711 20.120 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.797 29.173 19.389 1.00 0.00 H new ATOM 441 N PRO A 30 38.535 30.634 21.141 1.00 0.00 N ATOM 442 CA PRO A 30 38.653 32.050 20.776 1.00 0.00 C ATOM 443 C PRO A 30 37.803 32.465 19.557 1.00 0.00 C ATOM 444 O PRO A 30 37.314 31.624 18.797 1.00 0.00 O ATOM 445 CB PRO A 30 40.145 32.287 20.511 1.00 0.00 C ATOM 446 CG PRO A 30 40.841 31.161 21.272 1.00 0.00 C ATOM 447 CD PRO A 30 39.847 30.006 21.170 1.00 0.00 C ATOM 0 HA PRO A 30 38.265 32.666 21.587 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.372 32.248 19.446 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.463 33.266 20.869 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.802 30.906 20.825 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.035 31.435 22.309 1.00 0.00 H new ATOM 0 HD2 PRO A 30 40.021 29.415 20.271 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.941 29.329 22.019 1.00 0.00 H new ATOM 455 N TYR A 31 37.676 33.778 19.329 1.00 0.00 N ATOM 456 CA TYR A 31 36.929 34.397 18.216 1.00 0.00 C ATOM 457 C TYR A 31 37.639 34.281 16.839 1.00 0.00 C ATOM 458 O TYR A 31 37.709 35.249 16.077 1.00 0.00 O ATOM 459 CB TYR A 31 36.612 35.865 18.569 1.00 0.00 C ATOM 460 CG TYR A 31 35.952 36.116 19.919 1.00 0.00 C ATOM 461 CD1 TYR A 31 34.686 35.563 20.199 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.581 36.939 20.878 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.066 35.801 21.442 1.00 0.00 C ATOM 464 CE2 TYR A 31 35.958 37.190 22.117 1.00 0.00 C ATOM 465 CZ TYR A 31 34.698 36.617 22.404 1.00 0.00 C ATOM 466 OH TYR A 31 34.077 36.877 23.584 1.00 0.00 O ATOM 0 H TYR A 31 38.108 34.472 19.939 1.00 0.00 H new ATOM 0 HA TYR A 31 36.002 33.837 18.098 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.542 36.432 18.534 1.00 0.00 H new ATOM 0 HB3 TYR A 31 35.963 36.269 17.792 1.00 0.00 H new ATOM 0 HD1 TYR A 31 34.189 34.954 19.458 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.544 37.378 20.661 1.00 0.00 H new ATOM 0 HE1 TYR A 31 33.105 35.358 21.659 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.443 37.820 22.847 1.00 0.00 H new ATOM 0 HH TYR A 31 34.648 37.453 24.134 1.00 0.00 H new ATOM 476 N ASN A 32 38.195 33.106 16.520 1.00 0.00 N ATOM 477 CA ASN A 32 39.072 32.840 15.363 1.00 0.00 C ATOM 478 C ASN A 32 38.449 33.150 13.994 1.00 0.00 C ATOM 479 O ASN A 32 37.227 32.953 13.796 1.00 0.00 O ATOM 480 CB ASN A 32 39.579 31.381 15.452 1.00 0.00 C ATOM 481 CG ASN A 32 40.442 31.077 16.669 1.00 0.00 C ATOM 482 OD1 ASN A 32 41.312 31.847 17.046 1.00 0.00 O ATOM 483 ND2 ASN A 32 40.239 29.959 17.323 1.00 0.00 N ATOM 484 OXT ASN A 32 39.207 33.584 13.094 1.00 0.00 O1- ATOM 0 H ASN A 32 38.041 32.272 17.086 1.00 0.00 H new ATOM 0 HA ASN A 32 39.907 33.537 15.425 1.00 0.00 H new ATOM 0 HB2 ASN A 32 38.718 30.712 15.458 1.00 0.00 H new ATOM 0 HB3 ASN A 32 40.152 31.155 14.553 1.00 0.00 H new ATOM 0 HD21 ASN A 32 40.806 29.737 18.141 1.00 0.00 H new ATOM 0 HD22 ASN A 32 39.514 29.312 17.014 1.00 0.00 H new TER 491 ASN A 32