USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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+ -97:sc=-0.00315 (180deg=-0.225) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00116 USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -86:sc= 1.08 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.459 9.002 20.845 1.00 0.00 N ATOM 2 CA GLY A 1 31.390 7.739 21.603 1.00 0.00 C ATOM 3 C GLY A 1 30.913 6.596 20.731 1.00 0.00 C ATOM 4 O GLY A 1 31.736 5.885 20.165 1.00 0.00 O ATOM 0 H1 GLY A 1 32.434 9.159 20.519 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.824 8.949 20.023 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.168 9.791 21.457 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.373 7.503 22.009 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.715 7.858 22.451 1.00 0.00 H new ATOM 10 N SER A 2 29.594 6.435 20.597 1.00 0.00 N ATOM 11 CA SER A 2 28.917 5.460 19.717 1.00 0.00 C ATOM 12 C SER A 2 28.638 6.005 18.303 1.00 0.00 C ATOM 13 O SER A 2 28.427 5.235 17.360 1.00 0.00 O ATOM 14 CB SER A 2 27.594 5.027 20.367 1.00 0.00 C ATOM 15 OG SER A 2 26.765 6.151 20.625 1.00 0.00 O ATOM 0 H SER A 2 28.931 7.005 21.122 1.00 0.00 H new ATOM 0 HA SER A 2 29.593 4.613 19.600 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.073 4.329 19.712 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.797 4.499 21.298 1.00 0.00 H new ATOM 0 HG SER A 2 25.928 5.852 21.037 1.00 0.00 H new ATOM 21 N ALA A 3 28.651 7.333 18.154 1.00 0.00 N ATOM 22 CA ALA A 3 28.598 8.098 16.908 1.00 0.00 C ATOM 23 C ALA A 3 29.166 9.519 17.143 1.00 0.00 C ATOM 24 O ALA A 3 29.540 9.857 18.269 1.00 0.00 O ATOM 25 CB ALA A 3 27.145 8.136 16.417 1.00 0.00 C ATOM 0 H ALA A 3 28.703 7.948 18.966 1.00 0.00 H new ATOM 0 HA ALA A 3 29.210 7.626 16.139 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.090 8.703 15.488 1.00 0.00 H new ATOM 0 HB2 ALA A 3 26.793 7.119 16.243 1.00 0.00 H new ATOM 0 HB3 ALA A 3 26.518 8.612 17.171 1.00 0.00 H new ATOM 31 N PHE A 4 29.219 10.368 16.110 1.00 0.00 N ATOM 32 CA PHE A 4 29.779 11.731 16.177 1.00 0.00 C ATOM 33 C PHE A 4 28.712 12.817 16.445 1.00 0.00 C ATOM 34 O PHE A 4 27.507 12.536 16.466 1.00 0.00 O ATOM 35 CB PHE A 4 30.562 12.008 14.884 1.00 0.00 C ATOM 36 CG PHE A 4 31.654 10.998 14.578 1.00 0.00 C ATOM 37 CD1 PHE A 4 32.828 10.977 15.352 1.00 0.00 C ATOM 38 CD2 PHE A 4 31.508 10.092 13.509 1.00 0.00 C ATOM 39 CE1 PHE A 4 33.859 10.065 15.051 1.00 0.00 C ATOM 40 CE2 PHE A 4 32.535 9.179 13.213 1.00 0.00 C ATOM 41 CZ PHE A 4 33.712 9.168 13.984 1.00 0.00 C ATOM 0 H PHE A 4 28.868 10.126 15.184 1.00 0.00 H new ATOM 0 HA PHE A 4 30.452 11.781 17.033 1.00 0.00 H new ATOM 0 HB2 PHE A 4 29.862 12.031 14.049 1.00 0.00 H new ATOM 0 HB3 PHE A 4 31.010 12.999 14.952 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.940 11.662 16.180 1.00 0.00 H new ATOM 0 HD2 PHE A 4 30.605 10.099 12.916 1.00 0.00 H new ATOM 0 HE1 PHE A 4 34.763 10.057 15.642 1.00 0.00 H new ATOM 0 HE2 PHE A 4 32.421 8.485 12.393 1.00 0.00 H new ATOM 0 HZ PHE A 4 34.502 8.469 13.754 1.00 0.00 H new ATOM 51 N CYS A 5 29.147 14.067 16.655 1.00 0.00 N ATOM 52 CA CYS A 5 28.267 15.225 16.836 1.00 0.00 C ATOM 53 C CYS A 5 28.029 16.002 15.528 1.00 0.00 C ATOM 54 O CYS A 5 28.975 16.319 14.801 1.00 0.00 O ATOM 55 CB CYS A 5 28.863 16.145 17.910 1.00 0.00 C ATOM 56 SG CYS A 5 27.833 17.595 18.269 1.00 0.00 S ATOM 0 H CYS A 5 30.138 14.304 16.704 1.00 0.00 H new ATOM 0 HA CYS A 5 27.292 14.858 17.155 1.00 0.00 H new ATOM 0 HB2 CYS A 5 29.007 15.574 18.828 1.00 0.00 H new ATOM 0 HB3 CYS A 5 29.848 16.480 17.585 1.00 0.00 H new ATOM 61 N ASN A 6 26.779 16.389 15.269 1.00 0.00 N ATOM 62 CA ASN A 6 26.381 17.429 14.315 1.00 0.00 C ATOM 63 C ASN A 6 25.574 18.495 15.076 1.00 0.00 C ATOM 64 O ASN A 6 24.633 18.141 15.784 1.00 0.00 O ATOM 65 CB ASN A 6 25.577 16.777 13.179 1.00 0.00 C ATOM 66 CG ASN A 6 25.058 17.793 12.180 1.00 0.00 C ATOM 67 OD1 ASN A 6 23.999 18.376 12.351 1.00 0.00 O ATOM 68 ND2 ASN A 6 25.779 18.056 11.116 1.00 0.00 N ATOM 0 H ASN A 6 25.978 15.967 15.740 1.00 0.00 H new ATOM 0 HA ASN A 6 27.244 17.919 13.864 1.00 0.00 H new ATOM 0 HB2 ASN A 6 26.206 16.052 12.662 1.00 0.00 H new ATOM 0 HB3 ASN A 6 24.737 16.226 13.602 1.00 0.00 H new ATOM 0 HD21 ASN A 6 25.454 18.744 10.437 1.00 0.00 H new ATOM 0 HD22 ASN A 6 26.665 17.572 10.968 1.00 0.00 H new ATOM 75 N LEU A 7 25.901 19.785 14.940 1.00 0.00 N ATOM 76 CA LEU A 7 25.294 20.851 15.750 1.00 0.00 C ATOM 77 C LEU A 7 23.780 20.948 15.499 1.00 0.00 C ATOM 78 O LEU A 7 22.998 20.952 16.447 1.00 0.00 O ATOM 79 CB LEU A 7 26.035 22.175 15.462 1.00 0.00 C ATOM 80 CG LEU A 7 25.561 23.380 16.299 1.00 0.00 C ATOM 81 CD1 LEU A 7 25.869 23.211 17.788 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.259 24.649 15.811 1.00 0.00 C ATOM 0 H LEU A 7 26.591 20.120 14.268 1.00 0.00 H new ATOM 0 HA LEU A 7 25.402 20.621 16.810 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.100 22.024 15.639 1.00 0.00 H new ATOM 0 HB3 LEU A 7 25.919 22.417 14.406 1.00 0.00 H new ATOM 0 HG LEU A 7 24.480 23.449 16.175 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.516 24.086 18.334 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.366 22.320 18.165 1.00 0.00 H new ATOM 0 HD13 LEU A 7 26.945 23.106 17.927 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.923 25.500 16.404 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.338 24.535 15.919 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.015 24.818 14.762 1.00 0.00 H new ATOM 94 N ALA A 8 23.372 20.913 14.228 1.00 0.00 N ATOM 95 CA ALA A 8 21.976 20.940 13.783 1.00 0.00 C ATOM 96 C ALA A 8 21.155 19.670 14.132 1.00 0.00 C ATOM 97 O ALA A 8 19.954 19.612 13.846 1.00 0.00 O ATOM 98 CB ALA A 8 21.993 21.226 12.274 1.00 0.00 C ATOM 0 H ALA A 8 24.030 20.863 13.450 1.00 0.00 H new ATOM 0 HA ALA A 8 21.452 21.724 14.330 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.970 21.255 11.898 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.475 22.187 12.091 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.546 20.439 11.761 1.00 0.00 H new ATOM 104 N ALA A 9 21.772 18.663 14.757 1.00 0.00 N ATOM 105 CA ALA A 9 21.104 17.506 15.357 1.00 0.00 C ATOM 106 C ALA A 9 21.227 17.489 16.896 1.00 0.00 C ATOM 107 O ALA A 9 20.275 17.130 17.587 1.00 0.00 O ATOM 108 CB ALA A 9 21.694 16.236 14.727 1.00 0.00 C ATOM 0 H ALA A 9 22.786 18.631 14.862 1.00 0.00 H new ATOM 0 HA ALA A 9 20.035 17.562 15.152 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.212 15.358 15.158 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.524 16.251 13.650 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.765 16.196 14.925 1.00 0.00 H new ATOM 114 N CYS A 10 22.368 17.904 17.447 1.00 0.00 N ATOM 115 CA CYS A 10 22.678 17.831 18.880 1.00 0.00 C ATOM 116 C CYS A 10 21.995 18.943 19.690 1.00 0.00 C ATOM 117 O CYS A 10 21.530 18.697 20.802 1.00 0.00 O ATOM 118 CB CYS A 10 24.201 17.828 19.069 1.00 0.00 C ATOM 119 SG CYS A 10 24.732 17.681 20.801 1.00 0.00 S ATOM 0 H CYS A 10 23.124 18.311 16.897 1.00 0.00 H new ATOM 0 HA CYS A 10 22.272 16.899 19.273 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.626 17.002 18.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.610 18.748 18.651 1.00 0.00 H new ATOM 124 N GLU A 11 21.830 20.135 19.104 1.00 0.00 N ATOM 125 CA GLU A 11 21.023 21.224 19.682 1.00 0.00 C ATOM 126 C GLU A 11 19.632 20.748 20.130 1.00 0.00 C ATOM 127 O GLU A 11 19.167 21.134 21.196 1.00 0.00 O ATOM 128 CB GLU A 11 20.860 22.335 18.633 1.00 0.00 C ATOM 129 CG GLU A 11 22.033 23.320 18.607 1.00 0.00 C ATOM 130 CD GLU A 11 21.942 24.354 19.735 1.00 0.00 C ATOM 131 OE1 GLU A 11 20.928 25.088 19.799 1.00 0.00 O ATOM 132 OE2 GLU A 11 22.895 24.479 20.541 1.00 0.00 O ATOM 0 H GLU A 11 22.255 20.376 18.208 1.00 0.00 H new ATOM 0 HA GLU A 11 21.546 21.591 20.565 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.753 21.882 17.647 1.00 0.00 H new ATOM 0 HB3 GLU A 11 19.939 22.882 18.834 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.970 22.770 18.695 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.054 23.833 17.646 1.00 0.00 H new ATOM 139 N LEU A 12 19.000 19.857 19.362 1.00 0.00 N ATOM 140 CA LEU A 12 17.645 19.336 19.598 1.00 0.00 C ATOM 141 C LEU A 12 17.549 18.544 20.919 1.00 0.00 C ATOM 142 O LEU A 12 16.569 18.646 21.665 1.00 0.00 O ATOM 143 CB LEU A 12 17.249 18.449 18.395 1.00 0.00 C ATOM 144 CG LEU A 12 17.549 19.035 16.996 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.096 18.053 15.916 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.843 20.372 16.761 1.00 0.00 C ATOM 0 H LEU A 12 19.432 19.462 18.527 1.00 0.00 H new ATOM 0 HA LEU A 12 16.955 20.174 19.692 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.767 17.494 18.486 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.181 18.240 18.459 1.00 0.00 H new ATOM 0 HG LEU A 12 18.625 19.202 16.946 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.309 18.470 14.932 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.630 17.110 16.034 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.024 17.877 16.011 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.086 20.742 15.765 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.765 20.234 16.844 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.175 21.095 17.507 1.00 0.00 H new ATOM 158 N SER A 13 18.612 17.810 21.251 1.00 0.00 N ATOM 159 CA SER A 13 18.720 17.009 22.478 1.00 0.00 C ATOM 160 C SER A 13 19.027 17.858 23.726 1.00 0.00 C ATOM 161 O SER A 13 18.954 17.341 24.840 1.00 0.00 O ATOM 162 CB SER A 13 19.750 15.889 22.268 1.00 0.00 C ATOM 163 OG SER A 13 19.269 14.993 21.272 1.00 0.00 O ATOM 0 H SER A 13 19.443 17.753 20.662 1.00 0.00 H new ATOM 0 HA SER A 13 17.747 16.560 22.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.707 16.311 21.963 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.921 15.355 23.203 1.00 0.00 H new ATOM 0 HG SER A 13 19.923 14.277 21.133 1.00 0.00 H new ATOM 169 N CYS A 14 19.312 19.156 23.549 1.00 0.00 N ATOM 170 CA CYS A 14 19.497 20.147 24.619 1.00 0.00 C ATOM 171 C CYS A 14 18.350 21.182 24.679 1.00 0.00 C ATOM 172 O CYS A 14 17.954 21.605 25.768 1.00 0.00 O ATOM 173 CB CYS A 14 20.872 20.793 24.416 1.00 0.00 C ATOM 174 SG CYS A 14 22.244 19.620 24.583 1.00 0.00 S ATOM 0 H CYS A 14 19.424 19.560 22.619 1.00 0.00 H new ATOM 0 HA CYS A 14 19.462 19.654 25.591 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.910 21.248 23.426 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.999 21.597 25.141 1.00 0.00 H new ATOM 179 N ARG A 15 17.725 21.510 23.536 1.00 0.00 N ATOM 180 CA ARG A 15 16.473 22.285 23.406 1.00 0.00 C ATOM 181 C ARG A 15 15.357 21.687 24.265 1.00 0.00 C ATOM 182 O ARG A 15 14.666 22.397 24.993 1.00 0.00 O ATOM 183 CB ARG A 15 16.060 22.267 21.919 1.00 0.00 C ATOM 184 CG ARG A 15 14.975 23.288 21.546 1.00 0.00 C ATOM 185 CD ARG A 15 15.521 24.716 21.409 1.00 0.00 C ATOM 186 NE ARG A 15 16.376 24.863 20.212 1.00 0.00 N ATOM 187 CZ ARG A 15 17.691 24.921 20.124 1.00 0.00 C ATOM 188 NH1 ARG A 15 18.495 24.908 21.142 1.00 0.00 N ATOM 189 NH2 ARG A 15 18.287 25.006 18.978 1.00 0.00 N ATOM 0 H ARG A 15 18.096 21.229 22.629 1.00 0.00 H new ATOM 0 HA ARG A 15 16.638 23.305 23.752 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.943 22.454 21.308 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.703 21.268 21.666 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.511 22.990 20.606 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.194 23.274 22.306 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.690 25.419 21.351 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.095 24.973 22.300 1.00 0.00 H new ATOM 0 HE ARG A 15 15.877 24.929 19.325 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.119 24.850 22.088 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.503 24.956 20.996 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.738 25.029 18.118 1.00 0.00 H new ATOM 0 HH22 ARG A 15 19.305 25.050 18.935 1.00 0.00 H new ATOM 203 N SER A 16 15.279 20.360 24.259 1.00 0.00 N ATOM 204 CA SER A 16 14.356 19.545 25.060 1.00 0.00 C ATOM 205 C SER A 16 14.615 19.579 26.579 1.00 0.00 C ATOM 206 O SER A 16 13.775 19.083 27.333 1.00 0.00 O ATOM 207 CB SER A 16 14.330 18.109 24.499 1.00 0.00 C ATOM 208 OG SER A 16 15.617 17.660 24.095 1.00 0.00 O ATOM 0 H SER A 16 15.885 19.791 23.668 1.00 0.00 H new ATOM 0 HA SER A 16 13.368 19.994 24.963 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.934 17.433 25.257 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.650 18.067 23.648 1.00 0.00 H new ATOM 0 HG SER A 16 15.789 17.947 23.174 1.00 0.00 H new ATOM 214 N LEU A 17 15.717 20.198 27.030 1.00 0.00 N ATOM 215 CA LEU A 17 16.051 20.479 28.439 1.00 0.00 C ATOM 216 C LEU A 17 15.991 21.984 28.769 1.00 0.00 C ATOM 217 O LEU A 17 15.728 22.363 29.912 1.00 0.00 O ATOM 218 CB LEU A 17 17.466 19.957 28.762 1.00 0.00 C ATOM 219 CG LEU A 17 17.844 18.578 28.205 1.00 0.00 C ATOM 220 CD1 LEU A 17 19.268 18.219 28.621 1.00 0.00 C ATOM 221 CD2 LEU A 17 16.907 17.468 28.683 1.00 0.00 C ATOM 0 H LEU A 17 16.437 20.534 26.391 1.00 0.00 H new ATOM 0 HA LEU A 17 15.305 19.968 29.047 1.00 0.00 H new ATOM 0 HB2 LEU A 17 18.188 20.683 28.388 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.577 19.926 29.846 1.00 0.00 H new ATOM 0 HG LEU A 17 17.759 18.649 27.121 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.528 17.239 28.221 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.960 18.965 28.231 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.335 18.196 29.709 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.224 16.516 28.257 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.940 17.408 29.771 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.889 17.688 28.362 1.00 0.00 H new ATOM 233 N GLY A 18 16.230 22.847 27.775 1.00 0.00 N ATOM 234 CA GLY A 18 16.167 24.310 27.887 1.00 0.00 C ATOM 235 C GLY A 18 17.514 25.037 27.786 1.00 0.00 C ATOM 236 O GLY A 18 17.559 26.234 28.080 1.00 0.00 O ATOM 0 H GLY A 18 16.482 22.535 26.837 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.509 24.689 27.105 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.707 24.565 28.842 1.00 0.00 H new ATOM 240 N LEU A 19 18.595 24.367 27.363 1.00 0.00 N ATOM 241 CA LEU A 19 19.932 24.978 27.173 1.00 0.00 C ATOM 242 C LEU A 19 20.571 24.597 25.819 1.00 0.00 C ATOM 243 O LEU A 19 19.913 23.955 24.998 1.00 0.00 O ATOM 244 CB LEU A 19 20.801 24.713 28.422 1.00 0.00 C ATOM 245 CG LEU A 19 21.516 23.355 28.540 1.00 0.00 C ATOM 246 CD1 LEU A 19 22.075 23.212 29.952 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.624 22.149 28.271 1.00 0.00 C ATOM 0 H LEU A 19 18.572 23.372 27.138 1.00 0.00 H new ATOM 0 HA LEU A 19 19.835 26.061 27.094 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.560 25.494 28.470 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.166 24.832 29.300 1.00 0.00 H new ATOM 0 HG LEU A 19 22.293 23.358 27.775 1.00 0.00 H new ATOM 0 HD11 LEU A 19 22.584 22.253 30.046 1.00 0.00 H new ATOM 0 HD12 LEU A 19 22.782 24.018 30.147 1.00 0.00 H new ATOM 0 HD13 LEU A 19 21.259 23.262 30.673 1.00 0.00 H new ATOM 0 HD21 LEU A 19 21.208 21.234 28.375 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.801 22.138 28.986 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.224 22.211 27.259 1.00 0.00 H new ATOM 259 N LEU A 20 21.810 25.018 25.539 1.00 0.00 N ATOM 260 CA LEU A 20 22.441 24.833 24.218 1.00 0.00 C ATOM 261 C LEU A 20 23.330 23.580 24.152 1.00 0.00 C ATOM 262 O LEU A 20 23.907 23.144 25.153 1.00 0.00 O ATOM 263 CB LEU A 20 23.186 26.107 23.774 1.00 0.00 C ATOM 264 CG LEU A 20 22.318 27.375 23.610 1.00 0.00 C ATOM 265 CD1 LEU A 20 23.132 28.492 22.952 1.00 0.00 C ATOM 266 CD2 LEU A 20 21.090 27.157 22.725 1.00 0.00 C ATOM 0 H LEU A 20 22.405 25.495 26.216 1.00 0.00 H new ATOM 0 HA LEU A 20 21.637 24.659 23.503 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.970 26.318 24.502 1.00 0.00 H new ATOM 0 HB3 LEU A 20 23.680 25.903 22.824 1.00 0.00 H new ATOM 0 HG LEU A 20 21.994 27.636 24.618 1.00 0.00 H new ATOM 0 HD11 LEU A 20 22.509 29.380 22.842 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.995 28.729 23.575 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.473 28.164 21.970 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.525 28.086 22.652 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.409 26.847 21.730 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.460 26.382 23.162 1.00 0.00 H new ATOM 278 N GLY A 21 23.431 22.996 22.957 1.00 0.00 N ATOM 279 CA GLY A 21 24.163 21.756 22.688 1.00 0.00 C ATOM 280 C GLY A 21 25.614 22.004 22.318 1.00 0.00 C ATOM 281 O GLY A 21 25.964 22.059 21.140 1.00 0.00 O ATOM 0 H GLY A 21 22.992 23.385 22.123 1.00 0.00 H new ATOM 0 HA2 GLY A 21 24.121 21.115 23.569 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.672 21.217 21.878 1.00 0.00 H new ATOM 285 N LYS A 22 26.461 22.141 23.339 1.00 0.00 N ATOM 286 CA LYS A 22 27.927 22.218 23.181 1.00 0.00 C ATOM 287 C LYS A 22 28.573 20.862 23.444 1.00 0.00 C ATOM 288 O LYS A 22 28.961 20.525 24.565 1.00 0.00 O ATOM 289 CB LYS A 22 28.530 23.363 24.008 1.00 0.00 C ATOM 290 CG LYS A 22 28.145 24.745 23.452 1.00 0.00 C ATOM 291 CD LYS A 22 28.737 25.035 22.059 1.00 0.00 C ATOM 292 CE LYS A 22 28.612 26.502 21.630 1.00 0.00 C ATOM 293 NZ LYS A 22 27.206 26.962 21.573 1.00 0.00 N ATOM 0 H LYS A 22 26.154 22.203 24.310 1.00 0.00 H new ATOM 0 HA LYS A 22 28.151 22.466 22.144 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.191 23.281 25.041 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.616 23.268 24.021 1.00 0.00 H new ATOM 0 HG2 LYS A 22 27.059 24.816 23.398 1.00 0.00 H new ATOM 0 HG3 LYS A 22 28.481 25.514 24.148 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.790 24.753 22.055 1.00 0.00 H new ATOM 0 HD3 LYS A 22 28.236 24.406 21.323 1.00 0.00 H new ATOM 0 HE2 LYS A 22 29.167 27.129 22.328 1.00 0.00 H new ATOM 0 HE3 LYS A 22 29.072 26.630 20.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 27.179 27.959 21.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 26.679 26.384 20.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 26.771 26.867 22.513 1.00 0.00 H new ATOM 307 N CYS A 23 28.656 20.087 22.368 1.00 0.00 N ATOM 308 CA CYS A 23 29.227 18.743 22.344 1.00 0.00 C ATOM 309 C CYS A 23 30.766 18.770 22.398 1.00 0.00 C ATOM 310 O CYS A 23 31.414 19.540 21.682 1.00 0.00 O ATOM 311 CB CYS A 23 28.681 17.989 21.126 1.00 0.00 C ATOM 312 SG CYS A 23 28.973 18.738 19.505 1.00 0.00 S ATOM 0 H CYS A 23 28.315 20.388 21.455 1.00 0.00 H new ATOM 0 HA CYS A 23 28.923 18.204 23.241 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.116 16.990 21.122 1.00 0.00 H new ATOM 0 HB3 CYS A 23 27.606 17.868 21.256 1.00 0.00 H new ATOM 317 N ILE A 24 31.343 17.934 23.267 1.00 0.00 N ATOM 318 CA ILE A 24 32.779 17.893 23.591 1.00 0.00 C ATOM 319 C ILE A 24 33.226 16.429 23.673 1.00 0.00 C ATOM 320 O ILE A 24 32.504 15.585 24.213 1.00 0.00 O ATOM 321 CB ILE A 24 33.082 18.651 24.915 1.00 0.00 C ATOM 322 CG1 ILE A 24 32.627 20.131 24.841 1.00 0.00 C ATOM 323 CG2 ILE A 24 34.582 18.578 25.272 1.00 0.00 C ATOM 324 CD1 ILE A 24 32.839 20.945 26.127 1.00 0.00 C ATOM 0 H ILE A 24 30.805 17.240 23.786 1.00 0.00 H new ATOM 0 HA ILE A 24 33.340 18.398 22.805 1.00 0.00 H new ATOM 0 HB ILE A 24 32.512 18.156 25.702 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.164 20.619 24.028 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.568 20.157 24.584 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.761 19.117 26.202 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.877 17.536 25.394 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.169 19.030 24.472 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.489 21.966 25.973 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.279 20.489 26.943 1.00 0.00 H new ATOM 0 HD13 ILE A 24 33.900 20.959 26.378 1.00 0.00 H new ATOM 336 N GLY A 25 34.416 16.119 23.151 1.00 0.00 N ATOM 337 CA GLY A 25 34.987 14.767 23.161 1.00 0.00 C ATOM 338 C GLY A 25 34.159 13.767 22.350 1.00 0.00 C ATOM 339 O GLY A 25 33.918 12.653 22.811 1.00 0.00 O ATOM 0 H GLY A 25 35.019 16.809 22.703 1.00 0.00 H new ATOM 0 HA2 GLY A 25 36.000 14.802 22.760 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.064 14.418 24.191 1.00 0.00 H new ATOM 343 N GLU A 26 33.661 14.190 21.185 1.00 0.00 N ATOM 344 CA GLU A 26 32.800 13.423 20.272 1.00 0.00 C ATOM 345 C GLU A 26 31.540 12.836 20.936 1.00 0.00 C ATOM 346 O GLU A 26 31.081 11.756 20.569 1.00 0.00 O ATOM 347 CB GLU A 26 33.622 12.380 19.488 1.00 0.00 C ATOM 348 CG GLU A 26 34.805 12.983 18.722 1.00 0.00 C ATOM 349 CD GLU A 26 35.467 11.961 17.791 1.00 0.00 C ATOM 350 OE1 GLU A 26 35.700 10.806 18.223 1.00 0.00 O ATOM 351 OE2 GLU A 26 35.799 12.322 16.634 1.00 0.00 O ATOM 0 H GLU A 26 33.856 15.127 20.832 1.00 0.00 H new ATOM 0 HA GLU A 26 32.401 14.135 19.550 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.995 11.627 20.182 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.967 11.868 18.784 1.00 0.00 H new ATOM 0 HG2 GLU A 26 34.461 13.837 18.138 1.00 0.00 H new ATOM 0 HG3 GLU A 26 35.543 13.359 19.431 1.00 0.00 H new ATOM 358 N GLU A 27 30.957 13.534 21.911 1.00 0.00 N ATOM 359 CA GLU A 27 29.725 13.134 22.612 1.00 0.00 C ATOM 360 C GLU A 27 28.723 14.298 22.646 1.00 0.00 C ATOM 361 O GLU A 27 29.086 15.422 23.010 1.00 0.00 O ATOM 362 CB GLU A 27 30.076 12.647 24.033 1.00 0.00 C ATOM 363 CG GLU A 27 29.054 11.661 24.607 1.00 0.00 C ATOM 364 CD GLU A 27 29.071 10.299 23.898 1.00 0.00 C ATOM 365 OE1 GLU A 27 30.165 9.761 23.620 1.00 0.00 O ATOM 366 OE2 GLU A 27 27.989 9.731 23.602 1.00 0.00 O ATOM 0 H GLU A 27 31.335 14.419 22.248 1.00 0.00 H new ATOM 0 HA GLU A 27 29.251 12.313 22.074 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.057 12.173 24.015 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.151 13.509 24.696 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.255 11.515 25.668 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.056 12.093 24.528 1.00 0.00 H new ATOM 373 N CYS A 28 27.460 14.048 22.283 1.00 0.00 N ATOM 374 CA CYS A 28 26.415 15.068 22.318 1.00 0.00 C ATOM 375 C CYS A 28 25.951 15.315 23.763 1.00 0.00 C ATOM 376 O CYS A 28 25.308 14.468 24.393 1.00 0.00 O ATOM 377 CB CYS A 28 25.262 14.716 21.374 1.00 0.00 C ATOM 378 SG CYS A 28 23.909 15.921 21.433 1.00 0.00 S ATOM 0 H CYS A 28 27.138 13.136 21.959 1.00 0.00 H new ATOM 0 HA CYS A 28 26.830 16.007 21.952 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.641 14.652 20.354 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.875 13.730 21.633 1.00 0.00 H new ATOM 383 N LYS A 29 26.293 16.500 24.274 1.00 0.00 N ATOM 384 CA LYS A 29 25.945 17.021 25.602 1.00 0.00 C ATOM 385 C LYS A 29 25.851 18.549 25.587 1.00 0.00 C ATOM 386 O LYS A 29 26.192 19.186 24.588 1.00 0.00 O ATOM 387 CB LYS A 29 26.931 16.482 26.656 1.00 0.00 C ATOM 388 CG LYS A 29 28.420 16.793 26.430 1.00 0.00 C ATOM 389 CD LYS A 29 29.253 16.090 27.513 1.00 0.00 C ATOM 390 CE LYS A 29 30.752 16.207 27.233 1.00 0.00 C ATOM 391 NZ LYS A 29 31.545 15.437 28.219 1.00 0.00 N ATOM 0 H LYS A 29 26.855 17.163 23.740 1.00 0.00 H new ATOM 0 HA LYS A 29 24.954 16.664 25.882 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.643 16.883 27.628 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.814 15.400 26.710 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.728 16.455 25.441 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.589 17.869 26.466 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.029 16.527 28.486 1.00 0.00 H new ATOM 0 HD3 LYS A 29 28.972 15.038 27.563 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.966 15.844 26.228 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.049 17.255 27.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.558 15.536 28.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.358 15.801 29.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.277 14.433 28.172 1.00 0.00 H new ATOM 405 N CYS A 30 25.346 19.126 26.671 1.00 0.00 N ATOM 406 CA CYS A 30 24.932 20.518 26.753 1.00 0.00 C ATOM 407 C CYS A 30 25.872 21.339 27.653 1.00 0.00 C ATOM 408 O CYS A 30 26.855 20.818 28.197 1.00 0.00 O ATOM 409 CB CYS A 30 23.471 20.547 27.233 1.00 0.00 C ATOM 410 SG CYS A 30 22.357 19.263 26.581 1.00 0.00 S ATOM 0 H CYS A 30 25.210 18.619 27.545 1.00 0.00 H new ATOM 0 HA CYS A 30 24.995 20.990 25.772 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.471 20.474 28.321 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.051 21.520 26.979 1.00 0.00 H new ATOM 415 N VAL A 31 25.600 22.636 27.801 1.00 0.00 N ATOM 416 CA VAL A 31 26.462 23.545 28.579 1.00 0.00 C ATOM 417 C VAL A 31 26.287 23.384 30.103 1.00 0.00 C ATOM 418 O VAL A 31 25.186 23.095 30.570 1.00 0.00 O ATOM 419 CB VAL A 31 26.271 25.006 28.146 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.621 25.152 26.667 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.859 25.524 28.407 1.00 0.00 C ATOM 0 H VAL A 31 24.784 23.090 27.391 1.00 0.00 H new ATOM 0 HA VAL A 31 27.489 23.257 28.356 1.00 0.00 H new ATOM 0 HB VAL A 31 26.943 25.613 28.752 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.485 26.189 26.362 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.659 24.860 26.508 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.969 24.511 26.074 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.786 26.561 28.080 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.141 24.918 27.854 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.640 25.463 29.473 1.00 0.00 H new ATOM 431 N PRO A 32 27.335 23.614 30.917 1.00 0.00 N ATOM 432 CA PRO A 32 27.283 23.461 32.375 1.00 0.00 C ATOM 433 C PRO A 32 26.588 24.623 33.110 1.00 0.00 C ATOM 434 O PRO A 32 26.487 24.588 34.341 1.00 0.00 O ATOM 435 CB PRO A 32 28.751 23.348 32.792 1.00 0.00 C ATOM 436 CG PRO A 32 29.468 24.242 31.781 1.00 0.00 C ATOM 437 CD PRO A 32 28.674 23.998 30.497 1.00 0.00 C ATOM 0 HA PRO A 32 26.682 22.593 32.645 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.907 23.691 33.815 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.106 22.319 32.743 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.445 25.290 32.079 1.00 0.00 H new ATOM 0 HG3 PRO A 32 30.516 23.966 31.668 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.646 24.896 29.880 1.00 0.00 H new ATOM 0 HD3 PRO A 32 29.134 23.213 29.897 1.00 0.00 H new ATOM 445 N TYR A 33 26.157 25.661 32.384 1.00 0.00 N ATOM 446 CA TYR A 33 25.684 26.942 32.927 1.00 0.00 C ATOM 447 C TYR A 33 24.429 26.820 33.794 1.00 0.00 C ATOM 448 O TYR A 33 24.294 27.662 34.709 1.00 0.00 O ATOM 449 CB TYR A 33 25.467 27.956 31.788 1.00 0.00 C ATOM 450 CG TYR A 33 26.569 28.093 30.744 1.00 0.00 C ATOM 451 CD1 TYR A 33 27.921 27.819 31.043 1.00 0.00 C ATOM 452 CD2 TYR A 33 26.220 28.494 29.440 1.00 0.00 C ATOM 453 CE1 TYR A 33 28.894 27.855 30.023 1.00 0.00 C ATOM 454 CE2 TYR A 33 27.194 28.551 28.425 1.00 0.00 C ATOM 455 CZ TYR A 33 28.530 28.201 28.706 1.00 0.00 C ATOM 456 OH TYR A 33 29.459 28.193 27.716 1.00 0.00 O ATOM 457 OXT TYR A 33 23.603 25.900 33.573 1.00 0.00 O ATOM 0 H TYR A 33 26.126 25.632 31.365 1.00 0.00 H new ATOM 0 HA TYR A 33 26.469 27.302 33.593 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.546 27.688 31.271 1.00 0.00 H new ATOM 0 HB3 TYR A 33 25.306 28.936 32.237 1.00 0.00 H new ATOM 0 HD1 TYR A 33 28.211 27.581 32.056 1.00 0.00 H new ATOM 0 HD2 TYR A 33 25.197 28.760 29.217 1.00 0.00 H new ATOM 0 HE1 TYR A 33 29.922 27.617 30.252 1.00 0.00 H new ATOM 0 HE2 TYR A 33 26.917 28.864 27.429 1.00 0.00 H new ATOM 0 HH TYR A 33 29.038 28.456 26.871 1.00 0.00 H new TER 467 TYR A 33