USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 239 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+ 136:sc= 0.0142 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00567 USER MOD Single : A 6 ASN : amide:sc= 0.853 K(o=0.85,f=-5.5!) USER MOD Single : A 13 SER OG : rot 81:sc= 1.2 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00636 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -127:sc= 1.02 (180deg=0.216) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 39.022 20.811 26.121 1.00 0.00 N ATOM 2 CA GLY A 1 40.169 19.912 26.308 1.00 0.00 C ATOM 3 C GLY A 1 40.462 19.183 25.019 1.00 0.00 C ATOM 4 O GLY A 1 39.532 18.667 24.405 1.00 0.00 O ATOM 0 H1 GLY A 1 38.381 20.730 26.936 1.00 0.00 H new ATOM 0 H2 GLY A 1 39.359 21.792 26.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 38.513 20.549 25.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 41.043 20.483 26.620 1.00 0.00 H new ATOM 0 HA3 GLY A 1 39.956 19.196 27.101 1.00 0.00 H new ATOM 10 N SER A 2 41.745 19.121 24.644 1.00 0.00 N ATOM 11 CA SER A 2 42.354 18.386 23.516 1.00 0.00 C ATOM 12 C SER A 2 41.612 18.411 22.167 1.00 0.00 C ATOM 13 O SER A 2 42.010 19.144 21.256 1.00 0.00 O ATOM 14 CB SER A 2 42.767 16.967 23.936 1.00 0.00 C ATOM 15 OG SER A 2 41.702 16.186 24.444 1.00 0.00 O ATOM 0 H SER A 2 42.455 19.631 25.169 1.00 0.00 H new ATOM 0 HA SER A 2 43.245 18.970 23.287 1.00 0.00 H new ATOM 0 HB2 SER A 2 43.201 16.456 23.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 43.548 17.036 24.694 1.00 0.00 H new ATOM 0 HG SER A 2 42.036 15.298 24.689 1.00 0.00 H new ATOM 21 N ALA A 3 40.538 17.637 22.028 1.00 0.00 N ATOM 22 CA ALA A 3 39.628 17.634 20.891 1.00 0.00 C ATOM 23 C ALA A 3 38.843 18.962 20.747 1.00 0.00 C ATOM 24 O ALA A 3 38.959 19.892 21.555 1.00 0.00 O ATOM 25 CB ALA A 3 38.709 16.415 21.061 1.00 0.00 C ATOM 0 H ALA A 3 40.268 16.962 22.743 1.00 0.00 H new ATOM 0 HA ALA A 3 40.188 17.557 19.959 1.00 0.00 H new ATOM 0 HB1 ALA A 3 38.006 16.370 20.229 1.00 0.00 H new ATOM 0 HB2 ALA A 3 39.310 15.506 21.078 1.00 0.00 H new ATOM 0 HB3 ALA A 3 38.158 16.503 21.997 1.00 0.00 H new ATOM 31 N PHE A 4 38.024 19.034 19.699 1.00 0.00 N ATOM 32 CA PHE A 4 37.083 20.128 19.443 1.00 0.00 C ATOM 33 C PHE A 4 35.624 19.632 19.443 1.00 0.00 C ATOM 34 O PHE A 4 35.354 18.450 19.214 1.00 0.00 O ATOM 35 CB PHE A 4 37.478 20.847 18.143 1.00 0.00 C ATOM 36 CG PHE A 4 36.777 22.180 17.942 1.00 0.00 C ATOM 37 CD1 PHE A 4 37.225 23.324 18.633 1.00 0.00 C ATOM 38 CD2 PHE A 4 35.654 22.273 17.100 1.00 0.00 C ATOM 39 CE1 PHE A 4 36.541 24.544 18.496 1.00 0.00 C ATOM 40 CE2 PHE A 4 34.962 23.492 16.975 1.00 0.00 C ATOM 41 CZ PHE A 4 35.399 24.626 17.679 1.00 0.00 C ATOM 0 H PHE A 4 37.995 18.310 18.981 1.00 0.00 H new ATOM 0 HA PHE A 4 37.141 20.854 20.254 1.00 0.00 H new ATOM 0 HB2 PHE A 4 38.556 21.010 18.142 1.00 0.00 H new ATOM 0 HB3 PHE A 4 37.253 20.198 17.297 1.00 0.00 H new ATOM 0 HD1 PHE A 4 38.096 23.263 19.269 1.00 0.00 H new ATOM 0 HD2 PHE A 4 35.322 21.406 16.548 1.00 0.00 H new ATOM 0 HE1 PHE A 4 36.893 25.421 19.019 1.00 0.00 H new ATOM 0 HE2 PHE A 4 34.093 23.556 16.337 1.00 0.00 H new ATOM 0 HZ PHE A 4 34.860 25.558 17.593 1.00 0.00 H new ATOM 51 N CYS A 5 34.675 20.536 19.703 1.00 0.00 N ATOM 52 CA CYS A 5 33.242 20.235 19.770 1.00 0.00 C ATOM 53 C CYS A 5 32.625 19.854 18.410 1.00 0.00 C ATOM 54 O CYS A 5 33.207 20.074 17.346 1.00 0.00 O ATOM 55 CB CYS A 5 32.507 21.438 20.383 1.00 0.00 C ATOM 56 SG CYS A 5 32.601 22.972 19.414 1.00 0.00 S ATOM 0 H CYS A 5 34.886 21.519 19.877 1.00 0.00 H new ATOM 0 HA CYS A 5 33.124 19.353 20.400 1.00 0.00 H new ATOM 0 HB2 CYS A 5 31.458 21.174 20.516 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.916 21.627 21.375 1.00 0.00 H new ATOM 61 N ASN A 6 31.401 19.325 18.449 1.00 0.00 N ATOM 62 CA ASN A 6 30.523 19.189 17.288 1.00 0.00 C ATOM 63 C ASN A 6 29.249 20.012 17.467 1.00 0.00 C ATOM 64 O ASN A 6 28.915 20.455 18.567 1.00 0.00 O ATOM 65 CB ASN A 6 30.205 17.702 17.066 1.00 0.00 C ATOM 66 CG ASN A 6 29.859 17.387 15.626 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.724 17.518 15.203 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.826 17.008 14.829 1.00 0.00 N ATOM 0 H ASN A 6 30.984 18.971 19.310 1.00 0.00 H new ATOM 0 HA ASN A 6 31.031 19.576 16.404 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.063 17.102 17.369 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.372 17.413 17.707 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.632 16.820 13.845 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.773 16.901 15.192 1.00 0.00 H new ATOM 75 N LEU A 7 28.527 20.201 16.364 1.00 0.00 N ATOM 76 CA LEU A 7 27.301 20.957 16.320 1.00 0.00 C ATOM 77 C LEU A 7 26.189 20.235 15.577 1.00 0.00 C ATOM 78 O LEU A 7 25.072 20.262 16.068 1.00 0.00 O ATOM 79 CB LEU A 7 27.657 22.307 15.728 1.00 0.00 C ATOM 80 CG LEU A 7 26.597 23.308 16.105 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.243 24.693 16.209 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.480 23.438 15.070 1.00 0.00 C ATOM 0 H LEU A 7 28.796 19.817 15.458 1.00 0.00 H new ATOM 0 HA LEU A 7 26.884 21.086 17.319 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.630 22.634 16.096 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.735 22.233 14.643 1.00 0.00 H new ATOM 0 HG LEU A 7 26.167 22.954 17.042 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.486 25.428 16.482 1.00 0.00 H new ATOM 0 HD12 LEU A 7 28.022 24.675 16.971 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.681 24.963 15.248 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.754 24.176 15.409 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.902 23.756 14.117 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.986 22.474 14.945 1.00 0.00 H new ATOM 94 N ARG A 8 26.471 19.491 14.509 1.00 0.00 N ATOM 95 CA ARG A 8 25.521 18.516 13.946 1.00 0.00 C ATOM 96 C ARG A 8 25.051 17.525 15.016 1.00 0.00 C ATOM 97 O ARG A 8 23.840 17.347 15.154 1.00 0.00 O ATOM 98 CB ARG A 8 26.171 17.836 12.715 1.00 0.00 C ATOM 99 CG ARG A 8 25.565 16.498 12.242 1.00 0.00 C ATOM 100 CD ARG A 8 24.141 16.605 11.690 1.00 0.00 C ATOM 101 NE ARG A 8 23.517 15.273 11.578 1.00 0.00 N ATOM 102 CZ ARG A 8 22.228 15.014 11.472 1.00 0.00 C ATOM 103 NH1 ARG A 8 21.342 15.944 11.268 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.791 13.797 11.588 1.00 0.00 N ATOM 0 H ARG A 8 27.358 19.542 14.007 1.00 0.00 H new ATOM 0 HA ARG A 8 24.617 19.021 13.605 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.130 18.538 11.882 1.00 0.00 H new ATOM 0 HB3 ARG A 8 27.224 17.668 12.940 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.209 16.075 11.471 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.565 15.798 13.078 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.540 17.238 12.343 1.00 0.00 H new ATOM 0 HD3 ARG A 8 24.161 17.085 10.711 1.00 0.00 H new ATOM 0 HE ARG A 8 24.147 14.470 11.583 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.635 16.917 11.184 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.355 15.700 11.192 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.446 13.034 11.762 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.793 13.603 11.505 1.00 0.00 H new ATOM 118 N ALA A 9 25.981 16.972 15.804 1.00 0.00 N ATOM 119 CA ALA A 9 25.757 16.080 16.938 1.00 0.00 C ATOM 120 C ALA A 9 25.159 16.809 18.157 1.00 0.00 C ATOM 121 O ALA A 9 24.366 16.221 18.894 1.00 0.00 O ATOM 122 CB ALA A 9 27.076 15.386 17.277 1.00 0.00 C ATOM 0 H ALA A 9 26.974 17.150 15.653 1.00 0.00 H new ATOM 0 HA ALA A 9 25.013 15.334 16.658 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.927 14.715 18.123 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.418 14.813 16.415 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.825 16.135 17.535 1.00 0.00 H new ATOM 128 N CYS A 10 25.468 18.101 18.335 1.00 0.00 N ATOM 129 CA CYS A 10 24.838 18.932 19.361 1.00 0.00 C ATOM 130 C CYS A 10 23.363 19.168 19.025 1.00 0.00 C ATOM 131 O CYS A 10 22.491 18.837 19.816 1.00 0.00 O ATOM 132 CB CYS A 10 25.577 20.266 19.477 1.00 0.00 C ATOM 133 SG CYS A 10 25.176 21.245 20.946 1.00 0.00 S ATOM 0 H CYS A 10 26.160 18.595 17.772 1.00 0.00 H new ATOM 0 HA CYS A 10 24.894 18.413 20.318 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.649 20.071 19.472 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.358 20.863 18.592 1.00 0.00 H new ATOM 138 N GLU A 11 23.071 19.649 17.812 1.00 0.00 N ATOM 139 CA GLU A 11 21.723 19.869 17.289 1.00 0.00 C ATOM 140 C GLU A 11 20.822 18.640 17.476 1.00 0.00 C ATOM 141 O GLU A 11 19.756 18.753 18.080 1.00 0.00 O ATOM 142 CB GLU A 11 21.793 20.299 15.816 1.00 0.00 C ATOM 143 CG GLU A 11 22.061 21.802 15.645 1.00 0.00 C ATOM 144 CD GLU A 11 20.761 22.623 15.609 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.871 22.378 16.458 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.613 23.489 14.710 1.00 0.00 O ATOM 0 H GLU A 11 23.797 19.905 17.143 1.00 0.00 H new ATOM 0 HA GLU A 11 21.266 20.674 17.865 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.580 19.735 15.315 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.855 20.044 15.323 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.688 22.153 16.465 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.619 21.967 14.723 1.00 0.00 H new ATOM 153 N LEU A 12 21.297 17.448 17.094 1.00 0.00 N ATOM 154 CA LEU A 12 20.547 16.194 17.240 1.00 0.00 C ATOM 155 C LEU A 12 20.497 15.657 18.683 1.00 0.00 C ATOM 156 O LEU A 12 19.686 14.780 18.985 1.00 0.00 O ATOM 157 CB LEU A 12 21.044 15.164 16.203 1.00 0.00 C ATOM 158 CG LEU A 12 22.515 14.723 16.348 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.717 13.608 17.374 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.027 14.191 15.011 1.00 0.00 C ATOM 0 H LEU A 12 22.218 17.326 16.673 1.00 0.00 H new ATOM 0 HA LEU A 12 19.500 16.406 17.023 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.411 14.279 16.266 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.907 15.584 15.207 1.00 0.00 H new ATOM 0 HG LEU A 12 23.058 15.607 16.681 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.774 13.347 17.425 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.380 13.949 18.353 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.141 12.732 17.077 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.066 13.880 15.117 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.423 13.337 14.704 1.00 0.00 H new ATOM 0 HD23 LEU A 12 22.958 14.975 14.257 1.00 0.00 H new ATOM 172 N SER A 13 21.319 16.195 19.590 1.00 0.00 N ATOM 173 CA SER A 13 21.225 15.953 21.038 1.00 0.00 C ATOM 174 C SER A 13 20.316 16.973 21.744 1.00 0.00 C ATOM 175 O SER A 13 19.766 16.690 22.808 1.00 0.00 O ATOM 176 CB SER A 13 22.611 15.963 21.693 1.00 0.00 C ATOM 177 OG SER A 13 23.475 15.012 21.091 1.00 0.00 O ATOM 0 H SER A 13 22.082 16.822 19.337 1.00 0.00 H new ATOM 0 HA SER A 13 20.779 14.965 21.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.048 16.958 21.609 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.514 15.746 22.757 1.00 0.00 H new ATOM 0 HG SER A 13 23.847 15.385 20.265 1.00 0.00 H new ATOM 183 N CYS A 14 20.132 18.155 21.153 1.00 0.00 N ATOM 184 CA CYS A 14 19.286 19.230 21.666 1.00 0.00 C ATOM 185 C CYS A 14 17.843 19.144 21.149 1.00 0.00 C ATOM 186 O CYS A 14 16.918 19.473 21.894 1.00 0.00 O ATOM 187 CB CYS A 14 19.942 20.568 21.322 1.00 0.00 C ATOM 188 SG CYS A 14 21.565 20.824 22.086 1.00 0.00 S ATOM 0 H CYS A 14 20.585 18.397 20.272 1.00 0.00 H new ATOM 0 HA CYS A 14 19.205 19.131 22.749 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.048 20.639 20.240 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.277 21.375 21.631 1.00 0.00 H new ATOM 193 N ARG A 15 17.622 18.588 19.949 1.00 0.00 N ATOM 194 CA ARG A 15 16.296 18.228 19.414 1.00 0.00 C ATOM 195 C ARG A 15 15.514 17.371 20.418 1.00 0.00 C ATOM 196 O ARG A 15 14.300 17.503 20.547 1.00 0.00 O ATOM 197 CB ARG A 15 16.493 17.456 18.090 1.00 0.00 C ATOM 198 CG ARG A 15 15.317 17.599 17.109 1.00 0.00 C ATOM 199 CD ARG A 15 15.584 18.641 16.009 1.00 0.00 C ATOM 200 NE ARG A 15 15.912 19.967 16.564 1.00 0.00 N ATOM 201 CZ ARG A 15 17.044 20.634 16.423 1.00 0.00 C ATOM 202 NH1 ARG A 15 18.061 20.259 15.713 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.237 21.755 17.030 1.00 0.00 N ATOM 0 H ARG A 15 18.381 18.369 19.304 1.00 0.00 H new ATOM 0 HA ARG A 15 15.719 19.136 19.235 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.403 17.809 17.606 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.641 16.400 18.314 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.115 16.633 16.647 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.421 17.881 17.661 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.406 18.299 15.379 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.705 18.724 15.369 1.00 0.00 H new ATOM 0 HE ARG A 15 15.185 20.419 17.118 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.028 19.378 15.201 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.894 20.845 15.666 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.509 22.141 17.631 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.117 22.256 16.909 1.00 0.00 H new ATOM 217 N SER A 16 16.241 16.574 21.198 1.00 0.00 N ATOM 218 CA SER A 16 15.753 15.671 22.245 1.00 0.00 C ATOM 219 C SER A 16 15.090 16.379 23.440 1.00 0.00 C ATOM 220 O SER A 16 14.258 15.780 24.126 1.00 0.00 O ATOM 221 CB SER A 16 16.934 14.825 22.738 1.00 0.00 C ATOM 222 OG SER A 16 17.699 14.363 21.633 1.00 0.00 O ATOM 0 H SER A 16 17.257 16.538 21.111 1.00 0.00 H new ATOM 0 HA SER A 16 14.969 15.059 21.798 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.563 15.417 23.403 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.567 13.977 23.316 1.00 0.00 H new ATOM 0 HG SER A 16 18.451 13.826 21.958 1.00 0.00 H new ATOM 228 N LEU A 17 15.414 17.659 23.682 1.00 0.00 N ATOM 229 CA LEU A 17 14.764 18.526 24.669 1.00 0.00 C ATOM 230 C LEU A 17 13.600 19.329 24.058 1.00 0.00 C ATOM 231 O LEU A 17 12.857 19.986 24.790 1.00 0.00 O ATOM 232 CB LEU A 17 15.821 19.528 25.145 1.00 0.00 C ATOM 233 CG LEU A 17 16.997 18.995 25.966 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.235 19.881 26.017 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.553 18.786 27.405 1.00 0.00 C ATOM 0 H LEU A 17 16.163 18.132 23.176 1.00 0.00 H new ATOM 0 HA LEU A 17 14.364 17.908 25.473 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.227 20.028 24.266 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.316 20.289 25.740 1.00 0.00 H new ATOM 0 HG LEU A 17 17.284 18.077 25.453 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.001 19.401 26.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.616 20.032 25.007 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.975 20.845 26.454 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.389 18.406 27.992 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.217 19.735 27.824 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.734 18.067 27.432 1.00 0.00 H new ATOM 247 N GLY A 18 13.522 19.376 22.723 1.00 0.00 N ATOM 248 CA GLY A 18 12.879 20.457 21.971 1.00 0.00 C ATOM 249 C GLY A 18 13.723 21.740 21.885 1.00 0.00 C ATOM 250 O GLY A 18 13.141 22.818 21.747 1.00 0.00 O ATOM 0 H GLY A 18 13.912 18.648 22.124 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.663 20.107 20.962 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.923 20.693 22.438 1.00 0.00 H new ATOM 254 N LEU A 19 15.057 21.660 22.027 1.00 0.00 N ATOM 255 CA LEU A 19 15.983 22.806 21.978 1.00 0.00 C ATOM 256 C LEU A 19 16.669 22.927 20.606 1.00 0.00 C ATOM 257 O LEU A 19 16.541 22.073 19.731 1.00 0.00 O ATOM 258 CB LEU A 19 17.057 22.701 23.082 1.00 0.00 C ATOM 259 CG LEU A 19 16.647 22.686 24.559 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.299 23.697 25.497 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.139 22.822 24.846 1.00 0.00 C ATOM 0 H LEU A 19 15.535 20.772 22.183 1.00 0.00 H new ATOM 0 HA LEU A 19 15.384 23.701 22.145 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.624 21.789 22.895 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.743 23.537 22.946 1.00 0.00 H new ATOM 0 HG LEU A 19 17.020 21.685 24.773 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.908 23.563 26.506 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.378 23.544 25.503 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.077 24.707 25.154 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.970 22.798 25.923 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.776 23.767 24.442 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.603 21.997 24.376 1.00 0.00 H new ATOM 273 N LEU A 20 17.478 23.974 20.478 1.00 0.00 N ATOM 274 CA LEU A 20 18.400 24.249 19.371 1.00 0.00 C ATOM 275 C LEU A 20 19.840 24.021 19.833 1.00 0.00 C ATOM 276 O LEU A 20 20.216 24.530 20.887 1.00 0.00 O ATOM 277 CB LEU A 20 18.200 25.702 18.914 1.00 0.00 C ATOM 278 CG LEU A 20 18.950 26.069 17.620 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.183 25.578 16.397 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.101 27.582 17.487 1.00 0.00 C ATOM 0 H LEU A 20 17.512 24.704 21.190 1.00 0.00 H new ATOM 0 HA LEU A 20 18.199 23.579 18.535 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.135 25.880 18.766 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.527 26.369 19.711 1.00 0.00 H new ATOM 0 HG LEU A 20 19.930 25.595 17.674 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.729 25.847 15.493 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.074 24.495 16.446 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.196 26.041 16.376 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.634 27.815 16.565 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.115 28.045 17.463 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.662 27.968 18.338 1.00 0.00 H new ATOM 292 N GLY A 21 20.646 23.288 19.063 1.00 0.00 N ATOM 293 CA GLY A 21 22.050 23.039 19.388 1.00 0.00 C ATOM 294 C GLY A 21 22.993 24.099 18.826 1.00 0.00 C ATOM 295 O GLY A 21 22.905 24.459 17.650 1.00 0.00 O ATOM 0 H GLY A 21 20.342 22.849 18.194 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.164 22.998 20.471 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.339 22.062 19.000 1.00 0.00 H new ATOM 299 N LYS A 22 23.920 24.557 19.668 1.00 0.00 N ATOM 300 CA LYS A 22 25.069 25.424 19.362 1.00 0.00 C ATOM 301 C LYS A 22 26.330 24.910 20.058 1.00 0.00 C ATOM 302 O LYS A 22 26.245 24.303 21.119 1.00 0.00 O ATOM 303 CB LYS A 22 24.796 26.863 19.844 1.00 0.00 C ATOM 304 CG LYS A 22 23.609 27.572 19.181 1.00 0.00 C ATOM 305 CD LYS A 22 23.722 27.687 17.657 1.00 0.00 C ATOM 306 CE LYS A 22 22.508 28.441 17.096 1.00 0.00 C ATOM 307 NZ LYS A 22 22.487 28.444 15.614 1.00 0.00 N ATOM 0 H LYS A 22 23.889 24.316 20.659 1.00 0.00 H new ATOM 0 HA LYS A 22 25.217 25.415 18.282 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.627 26.840 20.921 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.693 27.459 19.675 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.694 27.033 19.427 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.514 28.572 19.604 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.640 28.210 17.391 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.781 26.694 17.212 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.593 27.982 17.470 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.521 29.468 17.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.651 28.964 15.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.347 28.905 15.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.448 27.465 15.265 1.00 0.00 H new ATOM 321 N CYS A 23 27.504 25.224 19.516 1.00 0.00 N ATOM 322 CA CYS A 23 28.768 25.137 20.271 1.00 0.00 C ATOM 323 C CYS A 23 29.274 26.538 20.654 1.00 0.00 C ATOM 324 O CYS A 23 29.452 27.392 19.780 1.00 0.00 O ATOM 325 CB CYS A 23 29.827 24.315 19.526 1.00 0.00 C ATOM 326 SG CYS A 23 31.411 24.279 20.418 1.00 0.00 S ATOM 0 H CYS A 23 27.615 25.543 18.554 1.00 0.00 H new ATOM 0 HA CYS A 23 28.567 24.600 21.198 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.465 23.296 19.389 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.980 24.736 18.532 1.00 0.00 H new ATOM 331 N ILE A 24 29.497 26.755 21.955 1.00 0.00 N ATOM 332 CA ILE A 24 30.002 28.000 22.566 1.00 0.00 C ATOM 333 C ILE A 24 31.029 27.625 23.645 1.00 0.00 C ATOM 334 O ILE A 24 30.818 26.660 24.382 1.00 0.00 O ATOM 335 CB ILE A 24 28.849 28.835 23.179 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.708 29.175 22.190 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.376 30.137 23.810 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.066 30.152 21.059 1.00 0.00 C ATOM 0 H ILE A 24 29.322 26.031 22.652 1.00 0.00 H new ATOM 0 HA ILE A 24 30.470 28.616 21.798 1.00 0.00 H new ATOM 0 HB ILE A 24 28.421 28.189 23.945 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.353 28.247 21.743 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.876 29.594 22.756 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.543 30.700 24.231 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.088 29.896 24.600 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.871 30.737 23.046 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.191 30.316 20.429 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.388 31.101 21.487 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.872 29.733 20.458 1.00 0.00 H new ATOM 350 N GLY A 25 32.143 28.356 23.742 1.00 0.00 N ATOM 351 CA GLY A 25 33.233 28.050 24.676 1.00 0.00 C ATOM 352 C GLY A 25 33.891 26.681 24.430 1.00 0.00 C ATOM 353 O GLY A 25 34.284 26.010 25.388 1.00 0.00 O ATOM 0 H GLY A 25 32.316 29.183 23.171 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.993 28.828 24.601 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.846 28.080 25.695 1.00 0.00 H new ATOM 357 N GLU A 26 33.953 26.246 23.166 1.00 0.00 N ATOM 358 CA GLU A 26 34.317 24.893 22.704 1.00 0.00 C ATOM 359 C GLU A 26 33.484 23.742 23.314 1.00 0.00 C ATOM 360 O GLU A 26 33.954 22.604 23.360 1.00 0.00 O ATOM 361 CB GLU A 26 35.837 24.634 22.780 1.00 0.00 C ATOM 362 CG GLU A 26 36.712 25.727 22.145 1.00 0.00 C ATOM 363 CD GLU A 26 38.194 25.327 22.026 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.640 24.348 22.674 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.950 26.033 21.315 1.00 0.00 O ATOM 0 H GLU A 26 33.737 26.866 22.385 1.00 0.00 H new ATOM 0 HA GLU A 26 34.040 24.886 21.650 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.120 24.525 23.827 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.054 23.685 22.290 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.325 25.962 21.153 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.635 26.636 22.741 1.00 0.00 H new ATOM 372 N GLU A 27 32.246 23.997 23.761 1.00 0.00 N ATOM 373 CA GLU A 27 31.338 22.992 24.330 1.00 0.00 C ATOM 374 C GLU A 27 29.881 23.142 23.840 1.00 0.00 C ATOM 375 O GLU A 27 29.372 24.256 23.679 1.00 0.00 O ATOM 376 CB GLU A 27 31.394 23.080 25.866 1.00 0.00 C ATOM 377 CG GLU A 27 32.667 22.482 26.490 1.00 0.00 C ATOM 378 CD GLU A 27 32.833 20.990 26.180 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.817 20.253 26.117 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.980 20.521 25.981 1.00 0.00 O ATOM 0 H GLU A 27 31.839 24.932 23.736 1.00 0.00 H new ATOM 0 HA GLU A 27 31.675 22.014 23.988 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.316 24.126 26.161 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.526 22.567 26.279 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.537 23.025 26.121 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.638 22.623 27.570 1.00 0.00 H new ATOM 387 N CYS A 28 29.190 22.013 23.637 1.00 0.00 N ATOM 388 CA CYS A 28 27.792 21.946 23.192 1.00 0.00 C ATOM 389 C CYS A 28 26.800 22.550 24.213 1.00 0.00 C ATOM 390 O CYS A 28 26.920 22.326 25.421 1.00 0.00 O ATOM 391 CB CYS A 28 27.456 20.478 22.870 1.00 0.00 C ATOM 392 SG CYS A 28 25.711 20.091 22.537 1.00 0.00 S ATOM 0 H CYS A 28 29.602 21.091 23.783 1.00 0.00 H new ATOM 0 HA CYS A 28 27.683 22.559 22.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.042 20.178 22.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.787 19.862 23.706 1.00 0.00 H new ATOM 397 N LYS A 29 25.815 23.298 23.701 1.00 0.00 N ATOM 398 CA LYS A 29 24.725 23.994 24.398 1.00 0.00 C ATOM 399 C LYS A 29 23.386 23.735 23.691 1.00 0.00 C ATOM 400 O LYS A 29 23.330 23.812 22.463 1.00 0.00 O ATOM 401 CB LYS A 29 24.983 25.513 24.348 1.00 0.00 C ATOM 402 CG LYS A 29 26.345 26.021 24.840 1.00 0.00 C ATOM 403 CD LYS A 29 26.575 25.836 26.344 1.00 0.00 C ATOM 404 CE LYS A 29 27.907 26.465 26.772 1.00 0.00 C ATOM 405 NZ LYS A 29 29.072 25.630 26.404 1.00 0.00 N ATOM 0 H LYS A 29 25.755 23.445 22.693 1.00 0.00 H new ATOM 0 HA LYS A 29 24.685 23.630 25.425 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.855 25.841 23.317 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.209 26.004 24.937 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.133 25.500 24.296 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.435 27.080 24.597 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.756 26.292 26.901 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.574 24.774 26.589 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.007 27.447 26.309 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.902 26.620 27.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.660 25.465 27.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.741 24.718 26.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 29.635 26.119 25.679 1.00 0.00 H new ATOM 419 N CYS A 30 22.295 23.536 24.434 1.00 0.00 N ATOM 420 CA CYS A 30 20.935 23.500 23.948 1.00 0.00 C ATOM 421 C CYS A 30 20.237 24.765 24.445 1.00 0.00 C ATOM 422 O CYS A 30 20.262 25.040 25.648 1.00 0.00 O ATOM 423 CB CYS A 30 20.313 22.203 24.452 1.00 0.00 C ATOM 424 SG CYS A 30 21.221 20.678 24.082 1.00 0.00 S ATOM 0 H CYS A 30 22.351 23.389 25.442 1.00 0.00 H new ATOM 0 HA CYS A 30 20.851 23.498 22.861 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.196 22.277 25.533 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.312 22.116 24.028 1.00 0.00 H new ATOM 429 N VAL A 31 19.594 25.509 23.542 1.00 0.00 N ATOM 430 CA VAL A 31 18.827 26.725 23.865 1.00 0.00 C ATOM 431 C VAL A 31 17.360 26.617 23.413 1.00 0.00 C ATOM 432 O VAL A 31 17.089 25.983 22.394 1.00 0.00 O ATOM 433 CB VAL A 31 19.488 28.000 23.328 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.947 28.116 23.786 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.480 28.082 21.799 1.00 0.00 C ATOM 0 H VAL A 31 19.589 25.283 22.547 1.00 0.00 H new ATOM 0 HA VAL A 31 18.829 26.805 24.952 1.00 0.00 H new ATOM 0 HB VAL A 31 18.890 28.816 23.734 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.382 29.032 23.386 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.986 28.141 24.875 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.512 27.257 23.423 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.962 29.007 21.482 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.021 27.231 21.386 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.451 28.067 21.439 1.00 0.00 H new ATOM 445 N PRO A 32 16.385 27.148 24.173 1.00 0.00 N ATOM 446 CA PRO A 32 14.993 26.721 24.060 1.00 0.00 C ATOM 447 C PRO A 32 14.288 27.148 22.772 1.00 0.00 C ATOM 448 O PRO A 32 14.088 28.339 22.505 1.00 0.00 O ATOM 449 CB PRO A 32 14.272 27.166 25.334 1.00 0.00 C ATOM 450 CG PRO A 32 15.207 28.215 25.933 1.00 0.00 C ATOM 451 CD PRO A 32 16.588 27.748 25.471 1.00 0.00 C ATOM 0 HA PRO A 32 14.967 25.635 23.975 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.290 27.585 25.113 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.116 26.332 26.018 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.977 29.216 25.569 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.134 28.247 27.020 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.284 28.585 25.411 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.013 27.030 26.172 1.00 0.00 H new ATOM 459 N TYR A 33 13.892 26.136 21.992 1.00 0.00 N ATOM 460 CA TYR A 33 13.218 26.306 20.684 1.00 0.00 C ATOM 461 C TYR A 33 11.801 25.718 20.614 1.00 0.00 C ATOM 462 O TYR A 33 11.286 25.513 19.488 1.00 0.00 O ATOM 463 CB TYR A 33 14.156 25.876 19.539 1.00 0.00 C ATOM 464 CG TYR A 33 14.742 27.071 18.806 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.598 27.950 19.496 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.406 27.334 17.462 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.116 29.090 18.856 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.943 28.463 16.809 1.00 0.00 C ATOM 469 CZ TYR A 33 15.798 29.345 17.505 1.00 0.00 C ATOM 470 OH TYR A 33 16.340 30.419 16.870 1.00 0.00 O ATOM 471 OXT TYR A 33 11.153 25.573 21.674 1.00 0.00 O ATOM 0 H TYR A 33 14.029 25.158 22.249 1.00 0.00 H new ATOM 0 HA TYR A 33 13.025 27.371 20.554 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.964 25.266 19.942 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.606 25.252 18.834 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.859 27.747 20.524 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.738 26.671 16.933 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.757 29.770 19.398 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.700 28.653 15.774 1.00 0.00 H new ATOM 0 HH TYR A 33 16.019 30.448 15.945 1.00 0.00 H new TER 481 TYR A 33