USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.769 K(o=0.77,f=-5.3!) USER MOD Single : A 13 SER OG : rot 79:sc= 1.26 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.095 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.471 21.370 32.854 1.00 0.00 N ATOM 2 CA GLY A 1 8.411 21.764 31.914 1.00 0.00 C ATOM 3 C GLY A 1 8.383 23.272 31.715 1.00 0.00 C ATOM 4 O GLY A 1 9.433 23.894 31.536 1.00 0.00 O ATOM 0 H1 GLY A 1 9.466 20.336 32.970 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.394 21.672 32.483 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.304 21.822 33.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.570 21.271 30.955 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.445 21.426 32.289 1.00 0.00 H new ATOM 10 N SER A 2 7.184 23.867 31.711 1.00 0.00 N ATOM 11 CA SER A 2 6.924 25.238 31.231 1.00 0.00 C ATOM 12 C SER A 2 7.446 25.485 29.803 1.00 0.00 C ATOM 13 O SER A 2 7.985 26.550 29.484 1.00 0.00 O ATOM 14 CB SER A 2 7.398 26.289 32.241 1.00 0.00 C ATOM 15 OG SER A 2 6.695 26.168 33.462 1.00 0.00 O ATOM 0 H SER A 2 6.343 23.400 32.050 1.00 0.00 H new ATOM 0 HA SER A 2 5.842 25.347 31.156 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.467 26.172 32.419 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.251 27.287 31.829 1.00 0.00 H new ATOM 0 HG SER A 2 7.015 26.847 34.092 1.00 0.00 H new ATOM 21 N ALA A 3 7.310 24.470 28.941 1.00 0.00 N ATOM 22 CA ALA A 3 7.701 24.463 27.531 1.00 0.00 C ATOM 23 C ALA A 3 9.125 24.998 27.263 1.00 0.00 C ATOM 24 O ALA A 3 9.340 25.795 26.349 1.00 0.00 O ATOM 25 CB ALA A 3 6.595 25.149 26.715 1.00 0.00 C ATOM 0 H ALA A 3 6.900 23.581 29.228 1.00 0.00 H new ATOM 0 HA ALA A 3 7.786 23.429 27.196 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.870 25.153 25.660 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.658 24.607 26.844 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.471 26.175 27.061 1.00 0.00 H new ATOM 31 N PHE A 4 10.110 24.608 28.078 1.00 0.00 N ATOM 32 CA PHE A 4 11.455 25.200 28.073 1.00 0.00 C ATOM 33 C PHE A 4 12.264 24.923 26.795 1.00 0.00 C ATOM 34 O PHE A 4 13.094 25.757 26.414 1.00 0.00 O ATOM 35 CB PHE A 4 12.209 24.703 29.313 1.00 0.00 C ATOM 36 CG PHE A 4 13.596 25.292 29.471 1.00 0.00 C ATOM 37 CD1 PHE A 4 13.748 26.619 29.917 1.00 0.00 C ATOM 38 CD2 PHE A 4 14.737 24.511 29.197 1.00 0.00 C ATOM 39 CE1 PHE A 4 15.035 27.160 30.093 1.00 0.00 C ATOM 40 CE2 PHE A 4 16.023 25.049 29.382 1.00 0.00 C ATOM 41 CZ PHE A 4 16.170 26.374 29.828 1.00 0.00 C ATOM 0 H PHE A 4 9.997 23.865 28.767 1.00 0.00 H new ATOM 0 HA PHE A 4 11.333 26.283 28.096 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.622 24.939 30.201 1.00 0.00 H new ATOM 0 HB3 PHE A 4 12.290 23.617 29.265 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.876 27.222 30.124 1.00 0.00 H new ATOM 0 HD2 PHE A 4 14.623 23.497 28.844 1.00 0.00 H new ATOM 0 HE1 PHE A 4 15.151 28.179 30.432 1.00 0.00 H new ATOM 0 HE2 PHE A 4 16.896 24.445 29.182 1.00 0.00 H new ATOM 0 HZ PHE A 4 17.157 26.789 29.967 1.00 0.00 H new ATOM 51 N CYS A 5 12.020 23.790 26.123 1.00 0.00 N ATOM 52 CA CYS A 5 12.645 23.458 24.837 1.00 0.00 C ATOM 53 C CYS A 5 11.802 22.499 23.975 1.00 0.00 C ATOM 54 O CYS A 5 11.344 21.463 24.471 1.00 0.00 O ATOM 55 CB CYS A 5 14.019 22.817 25.092 1.00 0.00 C ATOM 56 SG CYS A 5 15.105 22.820 23.646 1.00 0.00 S ATOM 0 H CYS A 5 11.378 23.073 26.460 1.00 0.00 H new ATOM 0 HA CYS A 5 12.736 24.392 24.283 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.512 23.348 25.906 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.874 21.789 25.424 1.00 0.00 H new ATOM 61 N ASN A 6 11.713 22.765 22.667 1.00 0.00 N ATOM 62 CA ASN A 6 11.435 21.754 21.634 1.00 0.00 C ATOM 63 C ASN A 6 12.556 21.776 20.583 1.00 0.00 C ATOM 64 O ASN A 6 13.072 22.850 20.266 1.00 0.00 O ATOM 65 CB ASN A 6 10.055 21.975 20.970 1.00 0.00 C ATOM 66 CG ASN A 6 9.670 20.760 20.151 1.00 0.00 C ATOM 67 OD1 ASN A 6 10.076 20.628 19.005 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.983 19.799 20.718 1.00 0.00 N ATOM 0 H ASN A 6 11.834 23.704 22.287 1.00 0.00 H new ATOM 0 HA ASN A 6 11.404 20.775 22.111 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.301 22.162 21.734 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.087 22.858 20.332 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.787 18.940 20.204 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.645 19.910 21.674 1.00 0.00 H new ATOM 75 N LEU A 7 12.892 20.638 19.967 1.00 0.00 N ATOM 76 CA LEU A 7 13.856 20.601 18.865 1.00 0.00 C ATOM 77 C LEU A 7 13.494 21.565 17.725 1.00 0.00 C ATOM 78 O LEU A 7 14.391 22.205 17.194 1.00 0.00 O ATOM 79 CB LEU A 7 14.060 19.160 18.380 1.00 0.00 C ATOM 80 CG LEU A 7 15.261 19.037 17.415 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.865 17.638 17.588 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.852 19.132 15.945 1.00 0.00 C ATOM 0 H LEU A 7 12.508 19.726 20.215 1.00 0.00 H new ATOM 0 HA LEU A 7 14.811 20.961 19.249 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.217 18.507 19.239 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.156 18.815 17.879 1.00 0.00 H new ATOM 0 HG LEU A 7 15.948 19.850 17.652 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.716 17.524 16.917 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.195 17.509 18.619 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.113 16.885 17.351 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.736 19.039 15.315 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.152 18.330 15.709 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.375 20.095 15.762 1.00 0.00 H new ATOM 94 N ARG A 8 12.205 21.780 17.436 1.00 0.00 N ATOM 95 CA ARG A 8 11.719 22.756 16.445 1.00 0.00 C ATOM 96 C ARG A 8 12.249 24.175 16.665 1.00 0.00 C ATOM 97 O ARG A 8 12.596 24.881 15.720 1.00 0.00 O ATOM 98 CB ARG A 8 10.181 22.771 16.513 1.00 0.00 C ATOM 99 CG ARG A 8 9.503 23.584 15.399 1.00 0.00 C ATOM 100 CD ARG A 8 9.654 22.898 14.037 1.00 0.00 C ATOM 101 NE ARG A 8 10.770 23.437 13.219 1.00 0.00 N ATOM 102 CZ ARG A 8 11.879 22.815 12.846 1.00 0.00 C ATOM 103 NH1 ARG A 8 12.096 21.553 13.079 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.826 23.457 12.228 1.00 0.00 N ATOM 0 H ARG A 8 11.450 21.269 17.894 1.00 0.00 H new ATOM 0 HA ARG A 8 12.086 22.444 15.467 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.818 21.744 16.469 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.876 23.176 17.478 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.445 23.709 15.630 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.940 24.582 15.356 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.812 21.831 14.193 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.723 23.005 13.481 1.00 0.00 H new ATOM 0 HE ARG A 8 10.671 24.403 12.906 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.395 20.997 13.569 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.967 21.120 12.771 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.720 24.451 12.025 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.675 22.967 11.946 1.00 0.00 H new ATOM 118 N ARG A 9 12.309 24.586 17.930 1.00 0.00 N ATOM 119 CA ARG A 9 12.626 25.949 18.366 1.00 0.00 C ATOM 120 C ARG A 9 14.080 26.076 18.850 1.00 0.00 C ATOM 121 O ARG A 9 14.678 27.146 18.714 1.00 0.00 O ATOM 122 CB ARG A 9 11.535 26.341 19.373 1.00 0.00 C ATOM 123 CG ARG A 9 11.532 27.833 19.735 1.00 0.00 C ATOM 124 CD ARG A 9 10.402 28.169 20.721 1.00 0.00 C ATOM 125 NE ARG A 9 10.707 27.716 22.093 1.00 0.00 N ATOM 126 CZ ARG A 9 11.146 28.449 23.100 1.00 0.00 C ATOM 127 NH1 ARG A 9 11.323 29.736 23.036 1.00 0.00 N ATOM 128 NH2 ARG A 9 11.429 27.858 24.221 1.00 0.00 N ATOM 0 H ARG A 9 12.132 23.956 18.712 1.00 0.00 H new ATOM 0 HA ARG A 9 12.603 26.669 17.548 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.561 26.075 18.961 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.667 25.756 20.283 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.492 28.104 20.174 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.416 28.428 18.829 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.233 29.246 20.725 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.477 27.703 20.383 1.00 0.00 H new ATOM 0 HE ARG A 9 10.562 26.725 22.285 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.119 30.236 22.171 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.665 30.245 23.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.311 26.849 24.310 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.770 28.403 25.013 1.00 0.00 H new ATOM 142 N CYS A 10 14.704 24.959 19.233 1.00 0.00 N ATOM 143 CA CYS A 10 16.159 24.824 19.268 1.00 0.00 C ATOM 144 C CYS A 10 16.753 24.921 17.861 1.00 0.00 C ATOM 145 O CYS A 10 17.759 25.601 17.688 1.00 0.00 O ATOM 146 CB CYS A 10 16.521 23.491 19.916 1.00 0.00 C ATOM 147 SG CYS A 10 18.270 23.000 19.811 1.00 0.00 S ATOM 0 H CYS A 10 14.208 24.118 19.529 1.00 0.00 H new ATOM 0 HA CYS A 10 16.579 25.639 19.857 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.239 23.533 20.968 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.917 22.710 19.455 1.00 0.00 H new ATOM 152 N GLU A 11 16.115 24.322 16.844 1.00 0.00 N ATOM 153 CA GLU A 11 16.586 24.397 15.461 1.00 0.00 C ATOM 154 C GLU A 11 16.775 25.861 15.059 1.00 0.00 C ATOM 155 O GLU A 11 17.873 26.280 14.715 1.00 0.00 O ATOM 156 CB GLU A 11 15.675 23.684 14.448 1.00 0.00 C ATOM 157 CG GLU A 11 16.138 22.267 14.091 1.00 0.00 C ATOM 158 CD GLU A 11 15.420 21.760 12.836 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.443 22.464 11.804 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.749 20.709 12.839 1.00 0.00 O ATOM 0 H GLU A 11 15.262 23.775 16.961 1.00 0.00 H new ATOM 0 HA GLU A 11 17.537 23.865 15.432 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.665 23.635 14.854 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.624 24.280 13.537 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.215 22.262 13.926 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.940 21.594 14.925 1.00 0.00 H new ATOM 167 N LEU A 12 15.731 26.676 15.198 1.00 0.00 N ATOM 168 CA LEU A 12 15.769 28.107 14.893 1.00 0.00 C ATOM 169 C LEU A 12 16.688 28.926 15.809 1.00 0.00 C ATOM 170 O LEU A 12 17.315 29.874 15.338 1.00 0.00 O ATOM 171 CB LEU A 12 14.325 28.609 14.948 1.00 0.00 C ATOM 172 CG LEU A 12 13.594 28.304 13.633 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.084 28.411 13.853 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.978 29.296 12.533 1.00 0.00 C ATOM 0 H LEU A 12 14.821 26.357 15.531 1.00 0.00 H new ATOM 0 HA LEU A 12 16.205 28.243 13.903 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.802 28.136 15.779 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.315 29.683 15.135 1.00 0.00 H new ATOM 0 HG LEU A 12 13.879 27.298 13.324 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.564 28.195 12.920 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.776 27.695 14.615 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.835 29.420 14.182 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.441 29.049 11.617 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.715 30.306 12.846 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.051 29.240 12.351 1.00 0.00 H new ATOM 186 N SER A 13 16.847 28.532 17.075 1.00 0.00 N ATOM 187 CA SER A 13 17.842 29.123 17.991 1.00 0.00 C ATOM 188 C SER A 13 19.298 28.791 17.607 1.00 0.00 C ATOM 189 O SER A 13 20.227 29.424 18.110 1.00 0.00 O ATOM 190 CB SER A 13 17.562 28.677 19.432 1.00 0.00 C ATOM 191 OG SER A 13 16.263 29.083 19.838 1.00 0.00 O ATOM 0 H SER A 13 16.290 27.791 17.501 1.00 0.00 H new ATOM 0 HA SER A 13 17.737 30.205 17.908 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.650 27.593 19.506 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.308 29.104 20.102 1.00 0.00 H new ATOM 0 HG SER A 13 15.596 28.472 19.460 1.00 0.00 H new ATOM 197 N CYS A 14 19.500 27.833 16.695 1.00 0.00 N ATOM 198 CA CYS A 14 20.794 27.360 16.204 1.00 0.00 C ATOM 199 C CYS A 14 21.063 27.646 14.718 1.00 0.00 C ATOM 200 O CYS A 14 22.209 27.689 14.278 1.00 0.00 O ATOM 201 CB CYS A 14 20.813 25.851 16.391 1.00 0.00 C ATOM 202 SG CYS A 14 21.066 25.244 18.072 1.00 0.00 S ATOM 0 H CYS A 14 18.720 27.342 16.257 1.00 0.00 H new ATOM 0 HA CYS A 14 21.563 27.892 16.764 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.868 25.451 16.024 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.600 25.440 15.759 1.00 0.00 H new ATOM 207 N ARG A 15 20.035 27.818 13.894 1.00 0.00 N ATOM 208 CA ARG A 15 20.182 27.962 12.436 1.00 0.00 C ATOM 209 C ARG A 15 20.688 29.324 11.998 1.00 0.00 C ATOM 210 O ARG A 15 21.460 29.418 11.052 1.00 0.00 O ATOM 211 CB ARG A 15 18.810 27.768 11.850 1.00 0.00 C ATOM 212 CG ARG A 15 18.487 26.281 11.677 1.00 0.00 C ATOM 213 CD ARG A 15 16.998 26.122 11.341 1.00 0.00 C ATOM 214 NE ARG A 15 16.694 24.774 10.844 1.00 0.00 N ATOM 215 CZ ARG A 15 16.857 24.309 9.622 1.00 0.00 C ATOM 216 NH1 ARG A 15 17.323 25.010 8.634 1.00 0.00 N ATOM 217 NH2 ARG A 15 16.546 23.076 9.376 1.00 0.00 N ATOM 0 H ARG A 15 19.067 27.863 14.213 1.00 0.00 H new ATOM 0 HA ARG A 15 20.919 27.234 12.097 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.066 28.231 12.498 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.750 28.271 10.885 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.099 25.854 10.882 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.726 25.736 12.590 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.401 26.325 12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.714 26.859 10.590 1.00 0.00 H new ATOM 0 HE ARG A 15 16.311 24.120 11.526 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.588 25.984 8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.424 24.587 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.182 22.483 10.122 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.665 22.698 8.436 1.00 0.00 H new ATOM 231 N SER A 16 20.338 30.350 12.769 1.00 0.00 N ATOM 232 CA SER A 16 20.877 31.717 12.721 1.00 0.00 C ATOM 233 C SER A 16 22.412 31.793 12.755 1.00 0.00 C ATOM 234 O SER A 16 22.998 32.833 12.451 1.00 0.00 O ATOM 235 CB SER A 16 20.324 32.432 13.954 1.00 0.00 C ATOM 236 OG SER A 16 18.921 32.527 13.811 1.00 0.00 O ATOM 0 H SER A 16 19.625 30.248 13.492 1.00 0.00 H new ATOM 0 HA SER A 16 20.580 32.170 11.775 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.578 31.882 14.860 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.765 33.424 14.049 1.00 0.00 H new ATOM 0 HG SER A 16 18.543 32.982 14.592 1.00 0.00 H new ATOM 242 N LEU A 17 23.046 30.682 13.130 1.00 0.00 N ATOM 243 CA LEU A 17 24.477 30.456 13.311 1.00 0.00 C ATOM 244 C LEU A 17 25.114 29.739 12.102 1.00 0.00 C ATOM 245 O LEU A 17 26.319 29.490 12.095 1.00 0.00 O ATOM 246 CB LEU A 17 24.645 29.625 14.600 1.00 0.00 C ATOM 247 CG LEU A 17 23.652 29.921 15.751 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.972 29.003 16.932 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.801 31.361 16.253 1.00 0.00 C ATOM 0 H LEU A 17 22.516 29.835 13.334 1.00 0.00 H new ATOM 0 HA LEU A 17 24.994 31.412 13.392 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.559 28.570 14.339 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.657 29.779 14.975 1.00 0.00 H new ATOM 0 HG LEU A 17 22.643 29.763 15.371 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.278 29.204 17.748 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.875 27.963 16.621 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.992 29.187 17.270 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.091 31.540 17.061 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.816 31.515 16.621 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.602 32.054 15.435 1.00 0.00 H new ATOM 261 N GLY A 18 24.302 29.369 11.103 1.00 0.00 N ATOM 262 CA GLY A 18 24.683 28.517 9.978 1.00 0.00 C ATOM 263 C GLY A 18 24.707 27.017 10.300 1.00 0.00 C ATOM 264 O GLY A 18 25.486 26.282 9.689 1.00 0.00 O ATOM 0 H GLY A 18 23.328 29.668 11.058 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.988 28.689 9.156 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.671 28.817 9.629 1.00 0.00 H new ATOM 268 N LEU A 19 23.891 26.564 11.258 1.00 0.00 N ATOM 269 CA LEU A 19 23.885 25.198 11.809 1.00 0.00 C ATOM 270 C LEU A 19 22.490 24.536 11.727 1.00 0.00 C ATOM 271 O LEU A 19 21.543 25.103 11.187 1.00 0.00 O ATOM 272 CB LEU A 19 24.387 25.257 13.271 1.00 0.00 C ATOM 273 CG LEU A 19 25.742 25.949 13.508 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.061 25.975 15.000 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.894 25.220 12.810 1.00 0.00 C ATOM 0 H LEU A 19 23.186 27.161 11.691 1.00 0.00 H new ATOM 0 HA LEU A 19 24.549 24.576 11.209 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.634 25.769 13.869 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.455 24.237 13.649 1.00 0.00 H new ATOM 0 HG LEU A 19 25.652 26.956 13.100 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.021 26.466 15.158 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.281 26.523 15.529 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.109 24.954 15.380 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.829 25.745 13.006 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.963 24.201 13.191 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.711 25.194 11.736 1.00 0.00 H new ATOM 287 N LEU A 20 22.365 23.333 12.285 1.00 0.00 N ATOM 288 CA LEU A 20 21.127 22.718 12.778 1.00 0.00 C ATOM 289 C LEU A 20 21.015 22.965 14.288 1.00 0.00 C ATOM 290 O LEU A 20 22.036 23.201 14.926 1.00 0.00 O ATOM 291 CB LEU A 20 21.206 21.198 12.534 1.00 0.00 C ATOM 292 CG LEU A 20 19.890 20.428 12.708 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.903 20.789 11.595 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.180 18.931 12.598 1.00 0.00 C ATOM 0 H LEU A 20 23.172 22.723 12.414 1.00 0.00 H new ATOM 0 HA LEU A 20 20.265 23.144 12.264 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.573 21.029 11.522 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.945 20.777 13.216 1.00 0.00 H new ATOM 0 HG LEU A 20 19.462 20.685 13.677 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.976 20.233 11.736 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.693 21.858 11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.336 20.534 10.628 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.253 18.371 12.720 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.609 18.714 11.620 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.885 18.639 13.376 1.00 0.00 H new ATOM 306 N GLY A 21 19.833 22.799 14.885 1.00 0.00 N ATOM 307 CA GLY A 21 19.684 22.556 16.327 1.00 0.00 C ATOM 308 C GLY A 21 19.086 21.179 16.618 1.00 0.00 C ATOM 309 O GLY A 21 18.165 20.749 15.930 1.00 0.00 O ATOM 0 H GLY A 21 18.946 22.829 14.382 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.657 22.638 16.811 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.047 23.327 16.760 1.00 0.00 H new ATOM 313 N LYS A 22 19.590 20.486 17.640 1.00 0.00 N ATOM 314 CA LYS A 22 19.033 19.239 18.176 1.00 0.00 C ATOM 315 C LYS A 22 18.829 19.349 19.689 1.00 0.00 C ATOM 316 O LYS A 22 19.791 19.267 20.452 1.00 0.00 O ATOM 317 CB LYS A 22 19.896 18.023 17.789 1.00 0.00 C ATOM 318 CG LYS A 22 19.824 17.700 16.286 1.00 0.00 C ATOM 319 CD LYS A 22 20.320 16.274 15.996 1.00 0.00 C ATOM 320 CE LYS A 22 20.116 15.923 14.516 1.00 0.00 C ATOM 321 NZ LYS A 22 19.964 14.462 14.322 1.00 0.00 N ATOM 0 H LYS A 22 20.428 20.787 18.137 1.00 0.00 H new ATOM 0 HA LYS A 22 18.054 19.078 17.725 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.933 18.215 18.066 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.569 17.154 18.360 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.797 17.808 15.938 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.427 18.417 15.729 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.376 16.191 16.253 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.783 15.562 16.622 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.232 16.436 14.138 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.965 16.282 13.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.828 14.258 13.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.819 13.976 14.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.139 14.125 14.857 1.00 0.00 H new ATOM 335 N CYS A 23 17.572 19.515 20.108 1.00 0.00 N ATOM 336 CA CYS A 23 17.131 19.492 21.507 1.00 0.00 C ATOM 337 C CYS A 23 16.251 18.269 21.778 1.00 0.00 C ATOM 338 O CYS A 23 15.019 18.323 21.743 1.00 0.00 O ATOM 339 CB CYS A 23 16.448 20.808 21.869 1.00 0.00 C ATOM 340 SG CYS A 23 15.836 20.928 23.565 1.00 0.00 S ATOM 0 H CYS A 23 16.803 19.675 19.458 1.00 0.00 H new ATOM 0 HA CYS A 23 18.001 19.397 22.157 1.00 0.00 H new ATOM 0 HB2 CYS A 23 17.153 21.622 21.697 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.611 20.962 21.188 1.00 0.00 H new ATOM 345 N ILE A 24 16.926 17.146 21.992 1.00 0.00 N ATOM 346 CA ILE A 24 16.331 15.855 22.328 1.00 0.00 C ATOM 347 C ILE A 24 16.131 15.801 23.851 1.00 0.00 C ATOM 348 O ILE A 24 17.093 15.953 24.611 1.00 0.00 O ATOM 349 CB ILE A 24 17.221 14.714 21.785 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.610 14.961 20.300 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.476 13.380 21.929 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.468 13.868 19.655 1.00 0.00 C ATOM 0 H ILE A 24 17.944 17.107 21.934 1.00 0.00 H new ATOM 0 HA ILE A 24 15.355 15.729 21.859 1.00 0.00 H new ATOM 0 HB ILE A 24 18.143 14.682 22.365 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.696 15.073 19.717 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.148 15.907 20.235 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.100 12.572 21.547 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.252 13.200 22.980 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.546 13.419 21.362 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.683 14.137 18.621 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.403 13.767 20.206 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.929 12.921 19.679 1.00 0.00 H new ATOM 364 N GLY A 25 14.893 15.621 24.313 1.00 0.00 N ATOM 365 CA GLY A 25 14.518 15.840 25.712 1.00 0.00 C ATOM 366 C GLY A 25 14.334 17.329 26.015 1.00 0.00 C ATOM 367 O GLY A 25 13.268 17.895 25.751 1.00 0.00 O ATOM 0 H GLY A 25 14.117 15.317 23.724 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.593 15.306 25.930 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.287 15.427 26.365 1.00 0.00 H new ATOM 371 N GLU A 26 15.347 17.981 26.592 1.00 0.00 N ATOM 372 CA GLU A 26 15.243 19.370 27.074 1.00 0.00 C ATOM 373 C GLU A 26 16.494 20.244 26.848 1.00 0.00 C ATOM 374 O GLU A 26 16.441 21.458 27.043 1.00 0.00 O ATOM 375 CB GLU A 26 14.854 19.299 28.557 1.00 0.00 C ATOM 376 CG GLU A 26 14.280 20.602 29.122 1.00 0.00 C ATOM 377 CD GLU A 26 13.184 20.273 30.129 1.00 0.00 C ATOM 378 OE1 GLU A 26 13.487 19.966 31.305 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.005 20.223 29.716 1.00 0.00 O ATOM 0 H GLU A 26 16.266 17.564 26.741 1.00 0.00 H new ATOM 0 HA GLU A 26 14.485 19.880 26.479 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.120 18.505 28.690 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.733 19.021 29.138 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.068 21.183 29.601 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.877 21.215 28.316 1.00 0.00 H new ATOM 386 N GLU A 27 17.602 19.658 26.386 1.00 0.00 N ATOM 387 CA GLU A 27 18.900 20.331 26.241 1.00 0.00 C ATOM 388 C GLU A 27 19.282 20.540 24.764 1.00 0.00 C ATOM 389 O GLU A 27 19.535 19.580 24.031 1.00 0.00 O ATOM 390 CB GLU A 27 19.963 19.530 27.006 1.00 0.00 C ATOM 391 CG GLU A 27 21.333 20.209 26.951 1.00 0.00 C ATOM 392 CD GLU A 27 22.351 19.451 27.808 1.00 0.00 C ATOM 393 OE1 GLU A 27 22.882 18.414 27.336 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.649 19.910 28.938 1.00 0.00 O ATOM 0 H GLU A 27 17.624 18.681 26.095 1.00 0.00 H new ATOM 0 HA GLU A 27 18.832 21.331 26.670 1.00 0.00 H new ATOM 0 HB2 GLU A 27 19.655 19.417 28.045 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.037 18.528 26.584 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.681 20.253 25.919 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.249 21.237 27.303 1.00 0.00 H new ATOM 401 N CYS A 28 19.358 21.800 24.330 1.00 0.00 N ATOM 402 CA CYS A 28 19.692 22.182 22.956 1.00 0.00 C ATOM 403 C CYS A 28 21.206 22.117 22.662 1.00 0.00 C ATOM 404 O CYS A 28 21.993 22.863 23.248 1.00 0.00 O ATOM 405 CB CYS A 28 19.103 23.581 22.711 1.00 0.00 C ATOM 406 SG CYS A 28 19.272 24.276 21.042 1.00 0.00 S ATOM 0 H CYS A 28 19.185 22.601 24.937 1.00 0.00 H new ATOM 0 HA CYS A 28 19.255 21.465 22.261 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.042 23.548 22.956 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.571 24.271 23.413 1.00 0.00 H new ATOM 411 N LYS A 29 21.591 21.260 21.704 1.00 0.00 N ATOM 412 CA LYS A 29 22.867 21.297 20.959 1.00 0.00 C ATOM 413 C LYS A 29 22.637 21.991 19.606 1.00 0.00 C ATOM 414 O LYS A 29 21.536 21.880 19.067 1.00 0.00 O ATOM 415 CB LYS A 29 23.379 19.852 20.738 1.00 0.00 C ATOM 416 CG LYS A 29 24.906 19.762 20.545 1.00 0.00 C ATOM 417 CD LYS A 29 25.354 18.558 19.697 1.00 0.00 C ATOM 418 CE LYS A 29 25.047 17.167 20.273 1.00 0.00 C ATOM 419 NZ LYS A 29 25.961 16.777 21.377 1.00 0.00 N ATOM 0 H LYS A 29 20.996 20.485 21.411 1.00 0.00 H new ATOM 0 HA LYS A 29 23.614 21.852 21.527 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.092 19.239 21.592 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.885 19.430 19.863 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.258 20.679 20.072 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.384 19.704 21.523 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.881 18.635 18.718 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.430 18.633 19.538 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.020 17.150 20.637 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.115 16.427 19.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.703 15.831 21.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.941 16.763 21.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.880 17.464 22.154 1.00 0.00 H new ATOM 433 N CYS A 30 23.652 22.598 18.994 1.00 0.00 N ATOM 434 CA CYS A 30 23.639 22.905 17.551 1.00 0.00 C ATOM 435 C CYS A 30 24.661 22.024 16.822 1.00 0.00 C ATOM 436 O CYS A 30 25.541 21.435 17.449 1.00 0.00 O ATOM 437 CB CYS A 30 23.848 24.406 17.264 1.00 0.00 C ATOM 438 SG CYS A 30 23.038 25.587 18.376 1.00 0.00 S ATOM 0 H CYS A 30 24.503 22.892 19.473 1.00 0.00 H new ATOM 0 HA CYS A 30 22.647 22.672 17.164 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.919 24.607 17.282 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.503 24.607 16.250 1.00 0.00 H new ATOM 443 N VAL A 31 24.505 21.875 15.506 1.00 0.00 N ATOM 444 CA VAL A 31 25.206 20.843 14.726 1.00 0.00 C ATOM 445 C VAL A 31 25.616 21.370 13.343 1.00 0.00 C ATOM 446 O VAL A 31 24.789 22.032 12.718 1.00 0.00 O ATOM 447 CB VAL A 31 24.333 19.576 14.543 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.272 18.368 14.487 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.311 19.297 15.657 1.00 0.00 C ATOM 0 H VAL A 31 23.889 22.465 14.946 1.00 0.00 H new ATOM 0 HA VAL A 31 26.100 20.581 15.291 1.00 0.00 H new ATOM 0 HB VAL A 31 23.756 19.748 13.634 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.686 17.458 14.358 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.959 18.479 13.648 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.840 18.306 15.415 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.758 18.387 15.424 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.832 19.171 16.606 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.617 20.134 15.732 1.00 0.00 H new ATOM 459 N PRO A 32 26.810 21.060 12.793 1.00 0.00 N ATOM 460 CA PRO A 32 27.232 21.443 11.432 1.00 0.00 C ATOM 461 C PRO A 32 26.474 20.766 10.260 1.00 0.00 C ATOM 462 O PRO A 32 27.061 20.491 9.206 1.00 0.00 O ATOM 463 CB PRO A 32 28.746 21.198 11.383 1.00 0.00 C ATOM 464 CG PRO A 32 29.176 21.240 12.844 1.00 0.00 C ATOM 465 CD PRO A 32 27.976 20.617 13.545 1.00 0.00 C ATOM 0 HA PRO A 32 26.973 22.489 11.267 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.980 20.236 10.926 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.255 21.962 10.795 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.090 20.672 13.017 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.364 22.258 13.185 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.048 19.529 13.553 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.918 20.940 14.584 1.00 0.00 H new ATOM 473 N TYR A 33 25.163 20.544 10.427 1.00 0.00 N ATOM 474 CA TYR A 33 24.243 19.858 9.499 1.00 0.00 C ATOM 475 C TYR A 33 24.647 18.394 9.205 1.00 0.00 C ATOM 476 O TYR A 33 24.846 17.614 10.165 1.00 0.00 O ATOM 477 CB TYR A 33 24.023 20.779 8.268 1.00 0.00 C ATOM 478 CG TYR A 33 22.620 21.283 8.015 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.944 22.004 9.012 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.040 21.128 6.742 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.685 22.581 8.735 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.792 21.710 6.457 1.00 0.00 C ATOM 483 CZ TYR A 33 20.114 22.449 7.448 1.00 0.00 C ATOM 484 OH TYR A 33 18.940 23.057 7.138 1.00 0.00 O ATOM 485 OXT TYR A 33 24.743 17.998 8.020 1.00 0.00 O ATOM 0 H TYR A 33 24.681 20.859 11.269 1.00 0.00 H new ATOM 0 HA TYR A 33 23.268 19.712 9.964 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.677 21.644 8.374 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.351 20.238 7.380 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.387 22.117 9.991 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.555 20.560 5.981 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.158 23.123 9.506 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.352 21.591 5.478 1.00 0.00 H new ATOM 0 HH TYR A 33 18.703 22.855 6.209 1.00 0.00 H new TER 495 TYR A 33