USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ -105:sc= 0.0369 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0938 X(o=-0.094,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.725 33.613 16.294 1.00 0.00 N ATOM 2 CA ALA A 1 21.775 33.484 17.414 1.00 0.00 C ATOM 3 C ALA A 1 22.313 32.577 18.520 1.00 0.00 C ATOM 4 O ALA A 1 23.125 31.691 18.256 1.00 0.00 O ATOM 5 CB ALA A 1 20.425 32.962 16.908 1.00 0.00 C ATOM 0 H1 ALA A 1 23.182 34.546 16.332 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.449 32.870 16.365 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.215 33.514 15.393 1.00 0.00 H new ATOM 0 HA ALA A 1 21.639 34.477 17.843 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.733 32.871 17.745 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.018 33.658 16.174 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.563 31.985 16.444 1.00 0.00 H new ATOM 13 N PHE A 2 21.853 32.762 19.757 1.00 0.00 N ATOM 14 CA PHE A 2 22.152 31.894 20.904 1.00 0.00 C ATOM 15 C PHE A 2 21.316 30.599 20.921 1.00 0.00 C ATOM 16 O PHE A 2 20.229 30.533 20.334 1.00 0.00 O ATOM 17 CB PHE A 2 21.937 32.685 22.206 1.00 0.00 C ATOM 18 CG PHE A 2 22.799 33.927 22.316 1.00 0.00 C ATOM 19 CD1 PHE A 2 24.199 33.815 22.238 1.00 0.00 C ATOM 20 CD2 PHE A 2 22.206 35.196 22.465 1.00 0.00 C ATOM 21 CE1 PHE A 2 25.003 34.965 22.269 1.00 0.00 C ATOM 22 CE2 PHE A 2 23.011 36.348 22.511 1.00 0.00 C ATOM 23 CZ PHE A 2 24.409 36.232 22.403 1.00 0.00 C ATOM 0 H PHE A 2 21.243 33.543 20.000 1.00 0.00 H new ATOM 0 HA PHE A 2 23.193 31.583 20.814 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.888 32.974 22.276 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.145 32.033 23.055 1.00 0.00 H new ATOM 0 HD1 PHE A 2 24.657 32.841 22.154 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.133 35.284 22.544 1.00 0.00 H new ATOM 0 HE1 PHE A 2 26.076 34.877 22.190 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.557 37.321 22.629 1.00 0.00 H new ATOM 0 HZ PHE A 2 25.027 37.118 22.423 1.00 0.00 H new ATOM 33 N CYS A 3 21.802 29.594 21.652 1.00 0.00 N ATOM 34 CA CYS A 3 21.114 28.355 22.002 1.00 0.00 C ATOM 35 C CYS A 3 21.532 27.877 23.409 1.00 0.00 C ATOM 36 O CYS A 3 22.609 28.243 23.893 1.00 0.00 O ATOM 37 CB CYS A 3 21.378 27.311 20.912 1.00 0.00 C ATOM 38 SG CYS A 3 22.999 26.490 20.846 1.00 0.00 S ATOM 0 H CYS A 3 22.745 29.628 22.038 1.00 0.00 H new ATOM 0 HA CYS A 3 20.038 28.522 22.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.620 26.534 21.011 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.215 27.794 19.948 1.00 0.00 H new ATOM 43 N ASN A 4 20.686 27.083 24.076 1.00 0.00 N ATOM 44 CA ASN A 4 20.857 26.702 25.485 1.00 0.00 C ATOM 45 C ASN A 4 22.132 25.873 25.733 1.00 0.00 C ATOM 46 O ASN A 4 22.398 24.891 25.030 1.00 0.00 O ATOM 47 CB ASN A 4 19.620 25.943 26.011 1.00 0.00 C ATOM 48 CG ASN A 4 18.351 26.774 25.993 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.936 27.350 26.993 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.681 26.866 24.875 1.00 0.00 N ATOM 0 H ASN A 4 19.852 26.681 23.648 1.00 0.00 H new ATOM 0 HA ASN A 4 20.966 27.635 26.038 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.468 25.048 25.407 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.813 25.611 27.031 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.821 27.413 24.839 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.018 26.391 24.038 1.00 0.00 H new ATOM 57 N LEU A 5 22.858 26.205 26.802 1.00 0.00 N ATOM 58 CA LEU A 5 24.099 25.569 27.251 1.00 0.00 C ATOM 59 C LEU A 5 23.915 24.706 28.517 1.00 0.00 C ATOM 60 O LEU A 5 24.588 23.686 28.676 1.00 0.00 O ATOM 61 CB LEU A 5 25.096 26.730 27.455 1.00 0.00 C ATOM 62 CG LEU A 5 26.513 26.320 27.888 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.530 27.323 27.335 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.695 26.296 29.410 1.00 0.00 C ATOM 0 H LEU A 5 22.579 26.971 27.415 1.00 0.00 H new ATOM 0 HA LEU A 5 24.465 24.854 26.514 1.00 0.00 H new ATOM 0 HB2 LEU A 5 25.168 27.291 26.523 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.688 27.408 28.205 1.00 0.00 H new ATOM 0 HG LEU A 5 26.667 25.314 27.499 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.534 27.031 27.643 1.00 0.00 H new ATOM 0 HD12 LEU A 5 27.474 27.336 26.247 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.307 28.318 27.721 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.716 25.999 29.650 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.501 27.289 29.815 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.997 25.583 29.849 1.00 0.00 H new ATOM 76 N ARG A 6 22.992 25.090 29.410 1.00 0.00 N ATOM 77 CA ARG A 6 22.830 24.544 30.772 1.00 0.00 C ATOM 78 C ARG A 6 22.516 23.052 30.826 1.00 0.00 C ATOM 79 O ARG A 6 23.095 22.343 31.646 1.00 0.00 O ATOM 80 CB ARG A 6 21.720 25.349 31.476 1.00 0.00 C ATOM 81 CG ARG A 6 21.513 24.981 32.958 1.00 0.00 C ATOM 82 CD ARG A 6 20.424 25.828 33.630 1.00 0.00 C ATOM 83 NE ARG A 6 20.786 27.248 33.593 1.00 0.00 N ATOM 84 CZ ARG A 6 20.250 28.264 34.238 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.196 28.159 35.000 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.825 29.421 34.112 1.00 0.00 N ATOM 0 H ARG A 6 22.309 25.818 29.199 1.00 0.00 H new ATOM 0 HA ARG A 6 23.790 24.645 31.278 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.958 26.411 31.407 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.782 25.197 30.942 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.246 23.927 33.033 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.452 25.111 33.495 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.471 25.676 33.123 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.290 25.507 34.663 1.00 0.00 H new ATOM 0 HE ARG A 6 21.566 27.484 32.979 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.742 27.254 35.121 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.826 28.982 35.475 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.658 29.516 33.531 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.444 30.235 34.594 1.00 0.00 H new ATOM 100 N ARG A 7 21.600 22.580 29.977 1.00 0.00 N ATOM 101 CA ARG A 7 21.234 21.150 29.887 1.00 0.00 C ATOM 102 C ARG A 7 22.284 20.347 29.105 1.00 0.00 C ATOM 103 O ARG A 7 22.531 19.181 29.415 1.00 0.00 O ATOM 104 CB ARG A 7 19.831 20.993 29.263 1.00 0.00 C ATOM 105 CG ARG A 7 18.714 21.762 29.995 1.00 0.00 C ATOM 106 CD ARG A 7 17.366 21.588 29.278 1.00 0.00 C ATOM 107 NE ARG A 7 16.320 22.451 29.870 1.00 0.00 N ATOM 108 CZ ARG A 7 15.375 23.113 29.223 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.185 23.003 27.940 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.564 23.915 29.850 1.00 0.00 N ATOM 0 H ARG A 7 21.085 23.174 29.327 1.00 0.00 H new ATOM 0 HA ARG A 7 21.208 20.744 30.898 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.868 21.331 28.227 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.573 19.934 29.244 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.633 21.404 31.021 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.969 22.820 30.046 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.482 21.828 28.221 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.054 20.545 29.336 1.00 0.00 H new ATOM 0 HE ARG A 7 16.329 22.546 30.886 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.779 22.385 27.388 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.442 23.535 27.487 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.651 24.042 30.858 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.842 24.417 29.333 1.00 0.00 H new ATOM 124 N CYS A 8 22.937 20.981 28.133 1.00 0.00 N ATOM 125 CA CYS A 8 23.970 20.394 27.278 1.00 0.00 C ATOM 126 C CYS A 8 25.267 20.082 28.042 1.00 0.00 C ATOM 127 O CYS A 8 25.816 18.985 27.905 1.00 0.00 O ATOM 128 CB CYS A 8 24.237 21.386 26.141 1.00 0.00 C ATOM 129 SG CYS A 8 25.704 21.089 25.123 1.00 0.00 S ATOM 0 H CYS A 8 22.754 21.959 27.909 1.00 0.00 H new ATOM 0 HA CYS A 8 23.617 19.437 26.894 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.366 21.394 25.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.320 22.383 26.573 1.00 0.00 H new ATOM 134 N GLU A 9 25.748 21.012 28.877 1.00 0.00 N ATOM 135 CA GLU A 9 27.042 20.885 29.566 1.00 0.00 C ATOM 136 C GLU A 9 27.136 19.613 30.430 1.00 0.00 C ATOM 137 O GLU A 9 28.177 18.960 30.450 1.00 0.00 O ATOM 138 CB GLU A 9 27.339 22.167 30.371 1.00 0.00 C ATOM 139 CG GLU A 9 26.344 22.488 31.503 1.00 0.00 C ATOM 140 CD GLU A 9 27.004 22.897 32.824 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.533 23.891 33.429 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.957 22.230 33.286 1.00 0.00 O1- ATOM 0 H GLU A 9 25.251 21.876 29.095 1.00 0.00 H new ATOM 0 HA GLU A 9 27.816 20.772 28.807 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.337 22.081 30.802 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.361 23.011 29.681 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.685 23.292 31.175 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.717 21.614 31.679 1.00 0.00 H new ATOM 149 N LEU A 10 26.031 19.194 31.053 1.00 0.00 N ATOM 150 CA LEU A 10 25.942 17.992 31.890 1.00 0.00 C ATOM 151 C LEU A 10 26.174 16.707 31.085 1.00 0.00 C ATOM 152 O LEU A 10 26.799 15.761 31.574 1.00 0.00 O ATOM 153 CB LEU A 10 24.551 17.949 32.552 1.00 0.00 C ATOM 154 CG LEU A 10 24.137 19.243 33.276 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.744 19.074 33.862 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.114 19.620 34.386 1.00 0.00 C ATOM 0 H LEU A 10 25.146 19.697 30.987 1.00 0.00 H new ATOM 0 HA LEU A 10 26.726 18.045 32.645 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.808 17.724 31.787 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.531 17.127 33.268 1.00 0.00 H new ATOM 0 HG LEU A 10 24.145 20.048 32.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.451 19.990 34.375 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.035 18.864 33.061 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.746 18.246 34.571 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.780 20.539 34.868 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.154 18.818 35.123 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.106 19.773 33.961 1.00 0.00 H new ATOM 168 N SER A 11 25.708 16.700 29.833 1.00 0.00 N ATOM 169 CA SER A 11 25.871 15.588 28.896 1.00 0.00 C ATOM 170 C SER A 11 27.333 15.430 28.471 1.00 0.00 C ATOM 171 O SER A 11 27.878 14.325 28.490 1.00 0.00 O ATOM 172 CB SER A 11 24.976 15.821 27.673 1.00 0.00 C ATOM 173 OG SER A 11 24.603 14.581 27.115 1.00 0.00 O ATOM 0 H SER A 11 25.195 17.487 29.435 1.00 0.00 H new ATOM 0 HA SER A 11 25.574 14.664 29.393 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.088 16.383 27.962 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.505 16.420 26.932 1.00 0.00 H new ATOM 0 HG SER A 11 24.030 14.733 26.335 1.00 0.00 H new ATOM 179 N CYS A 12 28.000 16.550 28.178 1.00 0.00 N ATOM 180 CA CYS A 12 29.434 16.585 27.889 1.00 0.00 C ATOM 181 C CYS A 12 30.282 16.205 29.123 1.00 0.00 C ATOM 182 O CYS A 12 31.286 15.500 28.994 1.00 0.00 O ATOM 183 CB CYS A 12 29.798 17.982 27.369 1.00 0.00 C ATOM 184 SG CYS A 12 28.908 18.531 25.891 1.00 0.00 S ATOM 0 H CYS A 12 27.554 17.466 28.135 1.00 0.00 H new ATOM 0 HA CYS A 12 29.659 15.841 27.125 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.619 18.703 28.166 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.867 18.002 27.155 1.00 0.00 H new ATOM 189 N ARG A 13 29.863 16.592 30.337 1.00 0.00 N ATOM 190 CA ARG A 13 30.546 16.279 31.598 1.00 0.00 C ATOM 191 C ARG A 13 30.529 14.794 31.955 1.00 0.00 C ATOM 192 O ARG A 13 31.463 14.333 32.601 1.00 0.00 O ATOM 193 CB ARG A 13 29.930 17.146 32.699 1.00 0.00 C ATOM 194 CG ARG A 13 30.513 18.564 32.627 1.00 0.00 C ATOM 195 CD ARG A 13 29.747 19.575 33.489 1.00 0.00 C ATOM 196 NE ARG A 13 29.713 19.182 34.908 1.00 0.00 N ATOM 197 CZ ARG A 13 28.925 19.678 35.839 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.126 20.681 35.615 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.940 19.143 37.019 1.00 0.00 N ATOM 0 H ARG A 13 29.017 17.146 30.471 1.00 0.00 H new ATOM 0 HA ARG A 13 31.605 16.511 31.485 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.847 17.181 32.584 1.00 0.00 H new ATOM 0 HB3 ARG A 13 30.133 16.708 33.676 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.555 18.539 32.947 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.506 18.901 31.590 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.213 20.556 33.396 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.727 19.670 33.115 1.00 0.00 H new ATOM 0 HE ARG A 13 30.365 18.453 35.198 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.095 21.112 34.691 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.531 21.036 36.364 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.555 18.352 37.213 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.337 19.512 37.754 1.00 0.00 H new ATOM 213 N SER A 14 29.563 14.023 31.455 1.00 0.00 N ATOM 214 CA SER A 14 29.609 12.545 31.552 1.00 0.00 C ATOM 215 C SER A 14 30.787 11.944 30.754 1.00 0.00 C ATOM 216 O SER A 14 31.346 10.911 31.133 1.00 0.00 O ATOM 217 CB SER A 14 28.272 11.921 31.127 1.00 0.00 C ATOM 218 OG SER A 14 28.300 10.524 31.366 1.00 0.00 O ATOM 0 H SER A 14 28.737 14.386 30.978 1.00 0.00 H new ATOM 0 HA SER A 14 29.779 12.299 32.600 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.453 12.378 31.682 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.088 12.115 30.070 1.00 0.00 H new ATOM 0 HG SER A 14 27.445 10.129 31.095 1.00 0.00 H new ATOM 224 N LEU A 15 31.222 12.616 29.677 1.00 0.00 N ATOM 225 CA LEU A 15 32.464 12.308 28.941 1.00 0.00 C ATOM 226 C LEU A 15 33.696 12.926 29.631 1.00 0.00 C ATOM 227 O LEU A 15 34.801 12.385 29.555 1.00 0.00 O ATOM 228 CB LEU A 15 32.385 12.842 27.494 1.00 0.00 C ATOM 229 CG LEU A 15 31.041 12.690 26.767 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.153 13.246 25.343 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.600 11.228 26.684 1.00 0.00 C ATOM 0 H LEU A 15 30.711 13.406 29.283 1.00 0.00 H new ATOM 0 HA LEU A 15 32.570 11.223 28.930 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.644 13.901 27.509 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.149 12.335 26.904 1.00 0.00 H new ATOM 0 HG LEU A 15 30.299 13.246 27.340 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.196 13.135 24.833 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.422 14.302 25.385 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.921 12.697 24.798 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.645 11.165 26.162 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.349 10.652 26.140 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.491 10.823 27.690 1.00 0.00 H new ATOM 243 N GLY A 16 33.499 14.072 30.290 1.00 0.00 N ATOM 244 CA GLY A 16 34.504 14.821 31.047 1.00 0.00 C ATOM 245 C GLY A 16 34.933 16.153 30.418 1.00 0.00 C ATOM 246 O GLY A 16 36.022 16.632 30.745 1.00 0.00 O ATOM 0 H GLY A 16 32.585 14.525 30.310 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.113 15.018 32.045 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.387 14.193 31.169 1.00 0.00 H new ATOM 250 N LEU A 17 34.134 16.741 29.519 1.00 0.00 N ATOM 251 CA LEU A 17 34.390 18.048 28.886 1.00 0.00 C ATOM 252 C LEU A 17 33.148 18.961 28.929 1.00 0.00 C ATOM 253 O LEU A 17 32.060 18.504 29.263 1.00 0.00 O ATOM 254 CB LEU A 17 34.965 17.863 27.463 1.00 0.00 C ATOM 255 CG LEU A 17 34.288 16.823 26.549 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.498 17.230 25.091 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.893 15.421 26.679 1.00 0.00 C ATOM 0 H LEU A 17 33.266 16.311 29.200 1.00 0.00 H new ATOM 0 HA LEU A 17 35.152 18.567 29.467 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.929 18.828 26.958 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.017 17.593 27.558 1.00 0.00 H new ATOM 0 HG LEU A 17 33.240 16.795 26.847 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.022 16.499 24.437 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.057 18.212 24.920 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.566 17.270 24.874 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.372 14.736 26.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 35.950 15.455 26.413 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.788 15.073 27.707 1.00 0.00 H new ATOM 269 N LEU A 18 33.296 20.252 28.615 1.00 0.00 N ATOM 270 CA LEU A 18 32.195 21.232 28.636 1.00 0.00 C ATOM 271 C LEU A 18 31.538 21.434 27.260 1.00 0.00 C ATOM 272 O LEU A 18 32.117 21.126 26.218 1.00 0.00 O ATOM 273 CB LEU A 18 32.687 22.564 29.235 1.00 0.00 C ATOM 274 CG LEU A 18 33.003 22.503 30.741 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.767 23.760 31.158 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.733 22.413 31.591 1.00 0.00 C ATOM 0 H LEU A 18 34.191 20.654 28.336 1.00 0.00 H new ATOM 0 HA LEU A 18 31.411 20.826 29.275 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.582 22.881 28.700 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.928 23.328 29.066 1.00 0.00 H new ATOM 0 HG LEU A 18 33.600 21.607 30.908 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.989 23.714 32.224 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.699 23.823 30.596 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.159 24.641 30.952 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.003 22.372 32.646 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.111 23.289 31.410 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.179 21.513 31.323 1.00 0.00 H new ATOM 288 N GLY A 19 30.311 21.967 27.274 1.00 0.00 N ATOM 289 CA GLY A 19 29.504 22.276 26.084 1.00 0.00 C ATOM 290 C GLY A 19 29.457 23.773 25.745 1.00 0.00 C ATOM 291 O GLY A 19 29.349 24.596 26.657 1.00 0.00 O ATOM 0 H GLY A 19 29.834 22.204 28.144 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.907 21.731 25.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.487 21.915 26.241 1.00 0.00 H new ATOM 295 N LYS A 20 29.529 24.107 24.446 1.00 0.00 N ATOM 296 CA LYS A 20 29.444 25.455 23.828 1.00 0.00 C ATOM 297 C LYS A 20 28.358 25.467 22.745 1.00 0.00 C ATOM 298 O LYS A 20 28.271 24.511 21.981 1.00 0.00 O ATOM 299 CB LYS A 20 30.785 25.815 23.144 1.00 0.00 C ATOM 300 CG LYS A 20 31.860 26.484 24.012 1.00 0.00 C ATOM 301 CD LYS A 20 32.229 25.693 25.268 1.00 0.00 C ATOM 302 CE LYS A 20 33.433 26.348 25.962 1.00 0.00 C ATOM 303 NZ LYS A 20 33.707 25.762 27.295 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.659 23.386 23.736 1.00 0.00 H new ATOM 0 HA LYS A 20 29.212 26.172 24.615 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.208 24.900 22.728 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.569 26.476 22.305 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.758 26.631 23.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.509 27.473 24.308 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.379 25.659 25.950 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.467 24.663 25.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.316 26.238 25.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.249 27.417 26.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.528 26.238 27.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.876 25.889 27.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.910 24.747 27.193 1.00 0.00 H new ATOM 317 N CYS A 21 27.585 26.542 22.600 1.00 0.00 N ATOM 318 CA CYS A 21 26.675 26.721 21.460 1.00 0.00 C ATOM 319 C CYS A 21 27.440 27.155 20.194 1.00 0.00 C ATOM 320 O CYS A 21 28.033 28.241 20.175 1.00 0.00 O ATOM 321 CB CYS A 21 25.573 27.725 21.821 1.00 0.00 C ATOM 322 SG CYS A 21 24.368 27.949 20.484 1.00 0.00 S ATOM 0 H CYS A 21 27.569 27.315 23.266 1.00 0.00 H new ATOM 0 HA CYS A 21 26.207 25.762 21.236 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.056 27.384 22.718 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.027 28.687 22.061 1.00 0.00 H new ATOM 327 N ILE A 22 27.403 26.361 19.116 1.00 0.00 N ATOM 328 CA ILE A 22 28.062 26.696 17.841 1.00 0.00 C ATOM 329 C ILE A 22 27.293 26.132 16.637 1.00 0.00 C ATOM 330 O ILE A 22 26.833 24.991 16.652 1.00 0.00 O ATOM 331 CB ILE A 22 29.542 26.253 17.886 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.329 26.936 16.753 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.703 24.722 17.857 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.844 26.762 16.888 1.00 0.00 C ATOM 0 H ILE A 22 26.915 25.466 19.101 1.00 0.00 H new ATOM 0 HA ILE A 22 28.050 27.777 17.706 1.00 0.00 H new ATOM 0 HB ILE A 22 29.958 26.575 18.841 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.006 26.527 15.796 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.090 28.000 16.742 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.762 24.467 17.891 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.197 24.287 18.719 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.264 24.327 16.941 1.00 0.00 H new ATOM 0 HD11 ILE A 22 32.343 27.265 16.060 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.177 27.196 17.831 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.091 25.701 16.869 1.00 0.00 H new ATOM 346 N GLY A 23 27.102 26.928 15.581 1.00 0.00 N ATOM 347 CA GLY A 23 26.173 26.576 14.493 1.00 0.00 C ATOM 348 C GLY A 23 24.731 26.424 15.009 1.00 0.00 C ATOM 349 O GLY A 23 23.951 25.614 14.506 1.00 0.00 O ATOM 0 H GLY A 23 27.577 27.822 15.453 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.205 27.346 13.722 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.494 25.644 14.027 1.00 0.00 H new ATOM 353 N GLU A 24 24.400 27.172 16.066 1.00 0.00 N ATOM 354 CA GLU A 24 23.084 27.253 16.704 1.00 0.00 C ATOM 355 C GLU A 24 22.590 25.918 17.316 1.00 0.00 C ATOM 356 O GLU A 24 21.393 25.708 17.493 1.00 0.00 O ATOM 357 CB GLU A 24 22.095 27.994 15.774 1.00 0.00 C ATOM 358 CG GLU A 24 22.472 29.464 15.472 1.00 0.00 C ATOM 359 CD GLU A 24 23.793 29.676 14.704 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.847 29.901 15.351 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.792 29.623 13.449 1.00 0.00 O1- ATOM 0 H GLU A 24 25.085 27.772 16.526 1.00 0.00 H new ATOM 0 HA GLU A 24 23.168 27.865 17.602 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.025 27.450 14.832 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.104 27.973 16.228 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.663 29.916 14.897 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.532 30.005 16.416 1.00 0.00 H new ATOM 368 N GLU A 25 23.515 25.021 17.673 1.00 0.00 N ATOM 369 CA GLU A 25 23.305 23.801 18.474 1.00 0.00 C ATOM 370 C GLU A 25 24.512 23.608 19.411 1.00 0.00 C ATOM 371 O GLU A 25 25.652 23.894 19.031 1.00 0.00 O ATOM 372 CB GLU A 25 23.123 22.562 17.571 1.00 0.00 C ATOM 373 CG GLU A 25 21.663 22.236 17.202 1.00 0.00 C ATOM 374 CD GLU A 25 20.801 21.744 18.379 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.568 21.979 18.354 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.321 21.118 19.338 1.00 0.00 O1- ATOM 0 H GLU A 25 24.491 25.130 17.396 1.00 0.00 H new ATOM 0 HA GLU A 25 22.393 23.914 19.060 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.689 22.714 16.652 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.557 21.698 18.073 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.201 23.128 16.778 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.660 21.474 16.423 1.00 0.00 H new ATOM 383 N CYS A 26 24.295 23.147 20.642 1.00 0.00 N ATOM 384 CA CYS A 26 25.364 22.969 21.624 1.00 0.00 C ATOM 385 C CYS A 26 26.225 21.723 21.354 1.00 0.00 C ATOM 386 O CYS A 26 25.714 20.680 20.947 1.00 0.00 O ATOM 387 CB CYS A 26 24.780 23.033 23.036 1.00 0.00 C ATOM 388 SG CYS A 26 26.006 22.947 24.365 1.00 0.00 S ATOM 0 H CYS A 26 23.371 22.886 20.987 1.00 0.00 H new ATOM 0 HA CYS A 26 26.070 23.794 21.527 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.216 23.960 23.140 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.072 22.213 23.159 1.00 0.00 H new ATOM 393 N GLU A 27 27.534 21.822 21.592 1.00 0.00 N ATOM 394 CA GLU A 27 28.534 20.838 21.185 1.00 0.00 C ATOM 395 C GLU A 27 29.668 20.793 22.213 1.00 0.00 C ATOM 396 O GLU A 27 30.038 21.819 22.790 1.00 0.00 O ATOM 397 CB GLU A 27 29.029 21.232 19.784 1.00 0.00 C ATOM 398 CG GLU A 27 30.342 20.614 19.290 1.00 0.00 C ATOM 399 CD GLU A 27 30.291 19.099 19.050 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.973 18.625 18.111 1.00 0.00 O ATOM 401 OE2 GLU A 27 29.612 18.341 19.782 1.00 0.00 O1- ATOM 0 H GLU A 27 27.938 22.615 22.089 1.00 0.00 H new ATOM 0 HA GLU A 27 28.112 19.834 21.142 1.00 0.00 H new ATOM 0 HB2 GLU A 27 28.248 20.975 19.068 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.139 22.316 19.760 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.631 21.105 18.361 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.124 20.826 20.019 1.00 0.00 H new ATOM 408 N CYS A 28 30.217 19.605 22.463 1.00 0.00 N ATOM 409 CA CYS A 28 31.272 19.432 23.458 1.00 0.00 C ATOM 410 C CYS A 28 32.649 19.806 22.883 1.00 0.00 C ATOM 411 O CYS A 28 33.008 19.361 21.788 1.00 0.00 O ATOM 412 CB CYS A 28 31.254 18.007 24.025 1.00 0.00 C ATOM 413 SG CYS A 28 29.620 17.316 24.419 1.00 0.00 S ATOM 0 H CYS A 28 29.946 18.745 21.987 1.00 0.00 H new ATOM 0 HA CYS A 28 31.078 20.116 24.284 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.740 17.347 23.306 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.859 17.992 24.931 1.00 0.00 H new ATOM 418 N VAL A 29 33.453 20.559 23.642 1.00 0.00 N ATOM 419 CA VAL A 29 34.854 20.879 23.304 1.00 0.00 C ATOM 420 C VAL A 29 35.760 20.770 24.539 1.00 0.00 C ATOM 421 O VAL A 29 35.345 21.137 25.641 1.00 0.00 O ATOM 422 CB VAL A 29 35.015 22.250 22.613 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.472 22.238 21.180 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.351 23.406 23.367 1.00 0.00 C ATOM 0 H VAL A 29 33.148 20.972 24.523 1.00 0.00 H new ATOM 0 HA VAL A 29 35.171 20.132 22.576 1.00 0.00 H new ATOM 0 HB VAL A 29 36.092 22.420 22.607 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.606 23.223 20.732 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.012 21.496 20.592 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.411 21.987 21.195 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.508 24.335 22.819 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.282 23.214 23.458 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.790 23.492 24.361 1.00 0.00 H new ATOM 434 N PRO A 30 37.004 20.273 24.393 1.00 0.00 N ATOM 435 CA PRO A 30 37.888 19.961 25.525 1.00 0.00 C ATOM 436 C PRO A 30 38.521 21.187 26.209 1.00 0.00 C ATOM 437 O PRO A 30 39.177 21.026 27.241 1.00 0.00 O ATOM 438 CB PRO A 30 38.961 19.047 24.917 1.00 0.00 C ATOM 439 CG PRO A 30 39.071 19.536 23.475 1.00 0.00 C ATOM 440 CD PRO A 30 37.624 19.871 23.138 1.00 0.00 C ATOM 0 HA PRO A 30 37.319 19.499 26.332 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.911 19.137 25.445 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.668 17.998 24.964 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.721 20.407 23.389 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.476 18.769 22.815 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.570 20.673 22.401 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.113 19.009 22.709 1.00 0.00 H new ATOM 448 N TYR A 31 38.349 22.387 25.643 1.00 0.00 N ATOM 449 CA TYR A 31 39.024 23.638 26.022 1.00 0.00 C ATOM 450 C TYR A 31 38.878 24.039 27.496 1.00 0.00 C ATOM 451 O TYR A 31 39.893 24.507 28.062 1.00 0.00 O ATOM 452 CB TYR A 31 38.523 24.766 25.102 1.00 0.00 C ATOM 453 CG TYR A 31 38.549 24.507 23.601 1.00 0.00 C ATOM 454 CD1 TYR A 31 39.503 23.649 23.013 1.00 0.00 C ATOM 455 CD2 TYR A 31 37.606 25.158 22.778 1.00 0.00 C ATOM 456 CE1 TYR A 31 39.502 23.437 21.618 1.00 0.00 C ATOM 457 CE2 TYR A 31 37.607 24.957 21.385 1.00 0.00 C ATOM 458 CZ TYR A 31 38.557 24.093 20.801 1.00 0.00 C ATOM 459 OH TYR A 31 38.574 23.918 19.454 1.00 0.00 O ATOM 460 OXT TYR A 31 37.762 23.952 28.062 1.00 0.00 O1- ATOM 0 H TYR A 31 37.701 22.521 24.867 1.00 0.00 H new ATOM 0 HA TYR A 31 40.092 23.463 25.894 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.497 25.002 25.386 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.122 25.655 25.301 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.236 23.153 23.632 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.875 25.818 23.222 1.00 0.00 H new ATOM 0 HE1 TYR A 31 40.227 22.771 21.174 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.882 25.463 20.765 1.00 0.00 H new ATOM 0 HH TYR A 31 37.853 24.443 19.047 1.00 0.00 H new TER 470 TYR A 31