USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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 ALA N :NH3+ -158:sc= 1.29 (180deg=0.944) USER MOD Single : A 4 ASN : amide:sc= 0.889 K(o=0.89,f=0) USER MOD Single : A 11 SER OG : rot 71:sc= 0.359 USER MOD Single : A 14 SER OG : rot -51:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 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 7.760 27.815 21.810 1.00 0.00 N ATOM 2 CA ALA A 1 7.451 26.497 22.385 1.00 0.00 C ATOM 3 C ALA A 1 8.486 25.469 21.952 1.00 0.00 C ATOM 4 O ALA A 1 9.133 24.878 22.811 1.00 0.00 O ATOM 5 CB ALA A 1 6.021 26.033 22.066 1.00 0.00 C ATOM 0 H1 ALA A 1 7.305 28.557 22.379 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.790 27.961 21.810 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.404 27.860 20.834 1.00 0.00 H new ATOM 0 HA ALA A 1 7.500 26.597 23.469 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.847 25.055 22.515 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.307 26.750 22.471 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.893 25.965 20.986 1.00 0.00 H new ATOM 13 N PHE A 2 8.644 25.227 20.646 1.00 0.00 N ATOM 14 CA PHE A 2 9.462 24.133 20.110 1.00 0.00 C ATOM 15 C PHE A 2 10.527 24.652 19.137 1.00 0.00 C ATOM 16 O PHE A 2 10.230 25.501 18.294 1.00 0.00 O ATOM 17 CB PHE A 2 8.558 23.081 19.449 1.00 0.00 C ATOM 18 CG PHE A 2 7.279 22.761 20.207 1.00 0.00 C ATOM 19 CD1 PHE A 2 7.334 22.308 21.542 1.00 0.00 C ATOM 20 CD2 PHE A 2 6.028 22.955 19.590 1.00 0.00 C ATOM 21 CE1 PHE A 2 6.147 22.055 22.249 1.00 0.00 C ATOM 22 CE2 PHE A 2 4.842 22.691 20.296 1.00 0.00 C ATOM 23 CZ PHE A 2 4.901 22.242 21.624 1.00 0.00 C ATOM 0 H PHE A 2 8.202 25.793 19.922 1.00 0.00 H new ATOM 0 HA PHE A 2 9.995 23.661 20.936 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.293 23.428 18.450 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.129 22.161 19.325 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.290 22.156 22.021 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.980 23.308 18.570 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.191 21.717 23.274 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.885 22.834 19.816 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.989 22.040 22.166 1.00 0.00 H new ATOM 33 N CYS A 3 11.754 24.135 19.217 1.00 0.00 N ATOM 34 CA CYS A 3 12.859 24.537 18.346 1.00 0.00 C ATOM 35 C CYS A 3 12.969 23.647 17.090 1.00 0.00 C ATOM 36 O CYS A 3 12.395 22.554 17.038 1.00 0.00 O ATOM 37 CB CYS A 3 14.125 24.657 19.193 1.00 0.00 C ATOM 38 SG CYS A 3 14.180 26.089 20.298 1.00 0.00 S ATOM 0 H CYS A 3 12.011 23.418 19.895 1.00 0.00 H new ATOM 0 HA CYS A 3 12.675 25.522 17.918 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.230 23.752 19.792 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.986 24.699 18.526 1.00 0.00 H new ATOM 43 N ASN A 4 13.707 24.107 16.067 1.00 0.00 N ATOM 44 CA ASN A 4 14.024 23.363 14.828 1.00 0.00 C ATOM 45 C ASN A 4 15.095 22.272 15.062 1.00 0.00 C ATOM 46 O ASN A 4 16.125 22.214 14.393 1.00 0.00 O ATOM 47 CB ASN A 4 14.448 24.348 13.722 1.00 0.00 C ATOM 48 CG ASN A 4 13.399 25.394 13.404 1.00 0.00 C ATOM 49 OD1 ASN A 4 12.312 25.086 12.931 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.681 26.649 13.649 1.00 0.00 N ATOM 0 H ASN A 4 14.116 25.041 16.076 1.00 0.00 H new ATOM 0 HA ASN A 4 13.124 22.841 14.504 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.367 24.849 14.026 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.676 23.787 12.816 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.994 27.375 13.446 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.588 26.900 14.043 1.00 0.00 H new ATOM 57 N LEU A 5 14.911 21.470 16.108 1.00 0.00 N ATOM 58 CA LEU A 5 15.936 20.619 16.709 1.00 0.00 C ATOM 59 C LEU A 5 16.246 19.374 15.875 1.00 0.00 C ATOM 60 O LEU A 5 17.422 19.038 15.727 1.00 0.00 O ATOM 61 CB LEU A 5 15.482 20.253 18.131 1.00 0.00 C ATOM 62 CG LEU A 5 15.248 21.461 19.055 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.871 20.953 20.445 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.518 22.316 19.173 1.00 0.00 C ATOM 0 H LEU A 5 14.009 21.392 16.579 1.00 0.00 H new ATOM 0 HA LEU A 5 16.874 21.173 16.746 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.560 19.676 18.067 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.233 19.605 18.583 1.00 0.00 H new ATOM 0 HG LEU A 5 14.450 22.072 18.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.703 21.801 21.109 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.961 20.357 20.380 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.680 20.338 20.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.326 23.163 19.831 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.326 21.712 19.585 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.804 22.681 18.186 1.00 0.00 H new ATOM 76 N ARG A 6 15.223 18.763 15.256 1.00 0.00 N ATOM 77 CA ARG A 6 15.371 17.581 14.378 1.00 0.00 C ATOM 78 C ARG A 6 16.291 17.862 13.182 1.00 0.00 C ATOM 79 O ARG A 6 16.926 16.947 12.657 1.00 0.00 O ATOM 80 CB ARG A 6 13.994 17.105 13.873 1.00 0.00 C ATOM 81 CG ARG A 6 12.912 16.796 14.931 1.00 0.00 C ATOM 82 CD ARG A 6 13.279 15.768 16.008 1.00 0.00 C ATOM 83 NE ARG A 6 14.128 16.322 17.078 1.00 0.00 N ATOM 84 CZ ARG A 6 13.759 16.833 18.238 1.00 0.00 C ATOM 85 NH1 ARG A 6 12.535 17.002 18.633 1.00 0.00 N ATOM 86 NH2 ARG A 6 14.665 17.198 19.082 1.00 0.00 N ATOM 0 H ARG A 6 14.257 19.076 15.349 1.00 0.00 H new ATOM 0 HA ARG A 6 15.831 16.795 14.977 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.600 17.869 13.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.147 16.206 13.277 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.645 17.729 15.427 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.020 16.443 14.413 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.364 15.371 16.448 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.797 14.931 15.540 1.00 0.00 H new ATOM 0 HE ARG A 6 15.132 16.309 16.899 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.761 16.730 18.026 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.346 17.406 19.550 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.652 17.090 18.849 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.394 17.594 19.982 1.00 0.00 H new ATOM 100 N ARG A 7 16.398 19.130 12.773 1.00 0.00 N ATOM 101 CA ARG A 7 17.358 19.635 11.784 1.00 0.00 C ATOM 102 C ARG A 7 18.659 20.091 12.456 1.00 0.00 C ATOM 103 O ARG A 7 19.724 19.560 12.146 1.00 0.00 O ATOM 104 CB ARG A 7 16.639 20.733 10.984 1.00 0.00 C ATOM 105 CG ARG A 7 17.400 21.302 9.786 1.00 0.00 C ATOM 106 CD ARG A 7 16.429 22.198 9.003 1.00 0.00 C ATOM 107 NE ARG A 7 17.102 22.876 7.886 1.00 0.00 N ATOM 108 CZ ARG A 7 16.591 23.818 7.117 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.371 24.247 7.224 1.00 0.00 N ATOM 110 NH2 ARG A 7 17.297 24.384 6.190 1.00 0.00 N ATOM 0 H ARG A 7 15.792 19.865 13.137 1.00 0.00 H new ATOM 0 HA ARG A 7 17.678 18.855 11.093 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.690 20.332 10.628 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.404 21.553 11.662 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.266 21.875 10.119 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.774 20.498 9.153 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.605 21.596 8.621 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.997 22.941 9.673 1.00 0.00 H new ATOM 0 HE ARG A 7 18.060 22.589 7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.752 23.852 7.932 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.031 24.979 6.600 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.267 24.103 6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.883 25.111 5.606 1.00 0.00 H new ATOM 124 N CYS A 8 18.557 21.036 13.391 1.00 0.00 N ATOM 125 CA CYS A 8 19.674 21.821 13.919 1.00 0.00 C ATOM 126 C CYS A 8 20.659 21.037 14.805 1.00 0.00 C ATOM 127 O CYS A 8 21.870 21.206 14.656 1.00 0.00 O ATOM 128 CB CYS A 8 19.074 23.034 14.647 1.00 0.00 C ATOM 129 SG CYS A 8 20.254 24.278 15.218 1.00 0.00 S ATOM 0 H CYS A 8 17.664 21.285 13.816 1.00 0.00 H new ATOM 0 HA CYS A 8 20.299 22.132 13.082 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.361 23.518 13.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.511 22.674 15.508 1.00 0.00 H new ATOM 134 N GLU A 9 20.195 20.128 15.675 1.00 0.00 N ATOM 135 CA GLU A 9 21.120 19.302 16.475 1.00 0.00 C ATOM 136 C GLU A 9 21.978 18.404 15.578 1.00 0.00 C ATOM 137 O GLU A 9 23.179 18.266 15.801 1.00 0.00 O ATOM 138 CB GLU A 9 20.371 18.407 17.473 1.00 0.00 C ATOM 139 CG GLU A 9 19.749 19.178 18.643 1.00 0.00 C ATOM 140 CD GLU A 9 19.426 18.238 19.812 1.00 0.00 C ATOM 141 OE1 GLU A 9 18.617 17.293 19.644 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.966 18.450 20.926 1.00 0.00 O ATOM 0 H GLU A 9 19.206 19.946 15.843 1.00 0.00 H new ATOM 0 HA GLU A 9 21.755 19.999 17.022 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.584 17.868 16.945 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.060 17.660 17.867 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.436 19.956 18.976 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.839 19.677 18.311 1.00 0.00 H new ATOM 149 N LEU A 10 21.384 17.828 14.529 1.00 0.00 N ATOM 150 CA LEU A 10 22.075 16.898 13.634 1.00 0.00 C ATOM 151 C LEU A 10 23.061 17.638 12.714 1.00 0.00 C ATOM 152 O LEU A 10 24.161 17.138 12.459 1.00 0.00 O ATOM 153 CB LEU A 10 21.042 16.052 12.867 1.00 0.00 C ATOM 154 CG LEU A 10 19.975 15.359 13.741 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.161 14.381 12.896 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.573 14.587 14.919 1.00 0.00 C ATOM 0 H LEU A 10 20.410 17.994 14.277 1.00 0.00 H new ATOM 0 HA LEU A 10 22.683 16.211 14.222 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.536 16.693 12.145 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.573 15.289 12.298 1.00 0.00 H new ATOM 0 HG LEU A 10 19.347 16.155 14.141 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.411 13.897 13.521 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.667 14.922 12.089 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.824 13.626 12.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.772 14.123 15.494 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.245 13.815 14.544 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.129 15.273 15.559 1.00 0.00 H new ATOM 168 N SER A 11 22.723 18.871 12.318 1.00 0.00 N ATOM 169 CA SER A 11 23.638 19.801 11.644 1.00 0.00 C ATOM 170 C SER A 11 24.870 20.085 12.506 1.00 0.00 C ATOM 171 O SER A 11 25.998 19.856 12.065 1.00 0.00 O ATOM 172 CB SER A 11 22.935 21.129 11.332 1.00 0.00 C ATOM 173 OG SER A 11 21.845 20.939 10.451 1.00 0.00 O ATOM 0 H SER A 11 21.790 19.257 12.459 1.00 0.00 H new ATOM 0 HA SER A 11 23.951 19.327 10.714 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.582 21.582 12.258 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.647 21.824 10.888 1.00 0.00 H new ATOM 0 HG SER A 11 21.119 20.479 10.923 1.00 0.00 H new ATOM 179 N CYS A 12 24.677 20.511 13.759 1.00 0.00 N ATOM 180 CA CYS A 12 25.780 20.857 14.660 1.00 0.00 C ATOM 181 C CYS A 12 26.608 19.623 15.077 1.00 0.00 C ATOM 182 O CYS A 12 27.841 19.698 15.098 1.00 0.00 O ATOM 183 CB CYS A 12 25.217 21.688 15.819 1.00 0.00 C ATOM 184 SG CYS A 12 24.540 23.272 15.228 1.00 0.00 S ATOM 0 H CYS A 12 23.753 20.625 14.176 1.00 0.00 H new ATOM 0 HA CYS A 12 26.513 21.477 14.143 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.436 21.124 16.329 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.003 21.876 16.550 1.00 0.00 H new ATOM 189 N ARG A 13 25.980 18.447 15.245 1.00 0.00 N ATOM 190 CA ARG A 13 26.670 17.146 15.371 1.00 0.00 C ATOM 191 C ARG A 13 27.635 16.880 14.213 1.00 0.00 C ATOM 192 O ARG A 13 28.759 16.440 14.456 1.00 0.00 O ATOM 193 CB ARG A 13 25.640 16.004 15.483 1.00 0.00 C ATOM 194 CG ARG A 13 25.106 15.828 16.911 1.00 0.00 C ATOM 195 CD ARG A 13 24.016 14.752 17.000 1.00 0.00 C ATOM 196 NE ARG A 13 23.635 14.505 18.403 1.00 0.00 N ATOM 197 CZ ARG A 13 22.541 13.925 18.857 1.00 0.00 C ATOM 198 NH1 ARG A 13 21.636 13.400 18.089 1.00 0.00 N ATOM 199 NH2 ARG A 13 22.320 13.832 20.129 1.00 0.00 N ATOM 0 H ARG A 13 24.964 18.369 15.298 1.00 0.00 H new ATOM 0 HA ARG A 13 27.267 17.186 16.282 1.00 0.00 H new ATOM 0 HB2 ARG A 13 24.807 16.204 14.810 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.099 15.072 15.153 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.930 15.562 17.574 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.705 16.778 17.266 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.141 15.067 16.431 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.374 13.827 16.548 1.00 0.00 H new ATOM 0 HE ARG A 13 24.299 14.822 19.109 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.751 13.423 17.076 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.810 12.964 18.499 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.996 14.210 20.793 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.470 13.381 20.467 1.00 0.00 H new ATOM 213 N SER A 14 27.262 17.212 12.972 1.00 0.00 N ATOM 214 CA SER A 14 28.135 17.012 11.798 1.00 0.00 C ATOM 215 C SER A 14 29.397 17.891 11.806 1.00 0.00 C ATOM 216 O SER A 14 30.397 17.539 11.176 1.00 0.00 O ATOM 217 CB SER A 14 27.353 17.175 10.484 1.00 0.00 C ATOM 218 OG SER A 14 27.212 18.529 10.092 1.00 0.00 O ATOM 0 H SER A 14 26.356 17.624 12.749 1.00 0.00 H new ATOM 0 HA SER A 14 28.488 15.983 11.867 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.862 16.624 9.693 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.365 16.730 10.597 1.00 0.00 H new ATOM 0 HG SER A 14 26.854 19.051 10.841 1.00 0.00 H new ATOM 224 N LEU A 15 29.406 19.001 12.555 1.00 0.00 N ATOM 225 CA LEU A 15 30.569 19.887 12.721 1.00 0.00 C ATOM 226 C LEU A 15 31.371 19.620 14.011 1.00 0.00 C ATOM 227 O LEU A 15 32.524 20.052 14.111 1.00 0.00 O ATOM 228 CB LEU A 15 30.095 21.350 12.695 1.00 0.00 C ATOM 229 CG LEU A 15 29.337 21.811 11.442 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.902 23.267 11.604 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.185 21.694 10.174 1.00 0.00 C ATOM 0 H LEU A 15 28.587 19.317 13.075 1.00 0.00 H new ATOM 0 HA LEU A 15 31.247 19.681 11.893 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.452 21.514 13.560 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.967 21.992 12.819 1.00 0.00 H new ATOM 0 HG LEU A 15 28.471 21.158 11.336 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.365 23.588 10.711 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.249 23.357 12.472 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.781 23.896 11.744 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.604 22.032 9.316 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.077 22.312 10.275 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.478 20.655 10.027 1.00 0.00 H new ATOM 243 N GLY A 16 30.777 18.934 14.991 1.00 0.00 N ATOM 244 CA GLY A 16 31.340 18.741 16.333 1.00 0.00 C ATOM 245 C GLY A 16 30.953 19.841 17.332 1.00 0.00 C ATOM 246 O GLY A 16 31.776 20.235 18.162 1.00 0.00 O ATOM 0 H GLY A 16 29.869 18.486 14.872 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.008 17.778 16.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.427 18.697 16.258 1.00 0.00 H new ATOM 250 N LEU A 17 29.730 20.376 17.230 1.00 0.00 N ATOM 251 CA LEU A 17 29.127 21.321 18.181 1.00 0.00 C ATOM 252 C LEU A 17 27.840 20.720 18.791 1.00 0.00 C ATOM 253 O LEU A 17 27.219 19.840 18.192 1.00 0.00 O ATOM 254 CB LEU A 17 28.870 22.733 17.586 1.00 0.00 C ATOM 255 CG LEU A 17 29.100 22.982 16.085 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.438 24.293 15.660 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.586 23.114 15.747 1.00 0.00 C ATOM 0 H LEU A 17 29.108 20.154 16.452 1.00 0.00 H new ATOM 0 HA LEU A 17 29.860 21.474 18.973 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.835 22.995 17.804 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.499 23.436 18.133 1.00 0.00 H new ATOM 0 HG LEU A 17 28.674 22.125 15.563 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.608 24.458 14.596 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.366 24.239 15.852 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.867 25.118 16.228 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.702 23.289 14.677 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.012 23.951 16.300 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.105 22.196 16.023 1.00 0.00 H new ATOM 269 N LEU A 18 27.416 21.221 19.952 1.00 0.00 N ATOM 270 CA LEU A 18 26.115 20.918 20.565 1.00 0.00 C ATOM 271 C LEU A 18 25.066 21.898 20.047 1.00 0.00 C ATOM 272 O LEU A 18 25.392 23.057 19.786 1.00 0.00 O ATOM 273 CB LEU A 18 26.153 21.050 22.100 1.00 0.00 C ATOM 274 CG LEU A 18 26.954 20.018 22.902 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.605 18.572 22.560 1.00 0.00 C ATOM 276 CD2 LEU A 18 28.462 20.230 22.788 1.00 0.00 C ATOM 0 H LEU A 18 27.979 21.865 20.508 1.00 0.00 H new ATOM 0 HA LEU A 18 25.870 19.889 20.301 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.551 22.037 22.338 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.125 21.025 22.461 1.00 0.00 H new ATOM 0 HG LEU A 18 26.657 20.188 23.937 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.211 17.898 23.166 1.00 0.00 H new ATOM 0 HD12 LEU A 18 25.549 18.394 22.765 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.805 18.389 21.504 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.981 19.472 23.375 1.00 0.00 H new ATOM 0 HD22 LEU A 18 28.763 20.149 21.743 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.720 21.220 23.164 1.00 0.00 H new ATOM 288 N GLY A 19 23.809 21.459 19.985 1.00 0.00 N ATOM 289 CA GLY A 19 22.655 22.318 19.687 1.00 0.00 C ATOM 290 C GLY A 19 21.812 22.622 20.927 1.00 0.00 C ATOM 291 O GLY A 19 21.611 21.746 21.764 1.00 0.00 O ATOM 0 H GLY A 19 23.556 20.483 20.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.006 23.254 19.253 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.030 21.833 18.937 1.00 0.00 H new ATOM 295 N LYS A 20 21.314 23.856 21.071 1.00 0.00 N ATOM 296 CA LYS A 20 20.513 24.308 22.220 1.00 0.00 C ATOM 297 C LYS A 20 19.262 25.078 21.790 1.00 0.00 C ATOM 298 O LYS A 20 19.351 25.968 20.943 1.00 0.00 O ATOM 299 CB LYS A 20 21.384 25.200 23.115 1.00 0.00 C ATOM 300 CG LYS A 20 22.676 24.512 23.582 1.00 0.00 C ATOM 301 CD LYS A 20 23.423 25.454 24.519 1.00 0.00 C ATOM 302 CE LYS A 20 24.731 24.822 25.001 1.00 0.00 C ATOM 303 NZ LYS A 20 25.297 25.574 26.141 1.00 0.00 N ATOM 0 H LYS A 20 21.459 24.588 20.375 1.00 0.00 H new ATOM 0 HA LYS A 20 20.178 23.425 22.764 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.640 26.109 22.571 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.806 25.503 23.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.443 23.578 24.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.300 24.259 22.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.635 26.392 24.005 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.794 25.695 25.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.552 23.788 25.296 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.451 24.800 24.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.183 25.124 26.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.489 26.554 25.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.618 25.574 26.929 1.00 0.00 H new ATOM 317 N CYS A 21 18.116 24.784 22.405 1.00 0.00 N ATOM 318 CA CYS A 21 16.865 25.523 22.230 1.00 0.00 C ATOM 319 C CYS A 21 16.795 26.753 23.147 1.00 0.00 C ATOM 320 O CYS A 21 17.015 26.633 24.358 1.00 0.00 O ATOM 321 CB CYS A 21 15.679 24.587 22.501 1.00 0.00 C ATOM 322 SG CYS A 21 14.034 25.287 22.164 1.00 0.00 S ATOM 0 H CYS A 21 18.030 24.004 23.056 1.00 0.00 H new ATOM 0 HA CYS A 21 16.823 25.884 21.202 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.803 23.688 21.897 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.715 24.276 23.545 1.00 0.00 H new ATOM 327 N ILE A 22 16.439 27.912 22.580 1.00 0.00 N ATOM 328 CA ILE A 22 16.250 29.176 23.317 1.00 0.00 C ATOM 329 C ILE A 22 14.760 29.478 23.585 1.00 0.00 C ATOM 330 O ILE A 22 14.437 30.196 24.531 1.00 0.00 O ATOM 331 CB ILE A 22 16.978 30.320 22.571 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.463 30.000 22.257 1.00 0.00 C ATOM 333 CG2 ILE A 22 16.898 31.657 23.332 1.00 0.00 C ATOM 334 CD1 ILE A 22 19.343 29.647 23.466 1.00 0.00 C ATOM 0 H ILE A 22 16.270 28.004 21.578 1.00 0.00 H new ATOM 0 HA ILE A 22 16.699 29.080 24.306 1.00 0.00 H new ATOM 0 HB ILE A 22 16.446 30.415 21.625 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.494 29.168 21.554 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.901 30.861 21.752 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.423 32.428 22.769 1.00 0.00 H new ATOM 0 HG22 ILE A 22 15.854 31.944 23.454 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.360 31.546 24.313 1.00 0.00 H new ATOM 0 HD11 ILE A 22 20.359 29.442 23.129 1.00 0.00 H new ATOM 0 HD12 ILE A 22 19.354 30.484 24.165 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.941 28.764 23.963 1.00 0.00 H new ATOM 346 N GLY A 23 13.839 28.894 22.808 1.00 0.00 N ATOM 347 CA GLY A 23 12.385 28.973 23.027 1.00 0.00 C ATOM 348 C GLY A 23 11.559 28.631 21.783 1.00 0.00 C ATOM 349 O GLY A 23 10.540 27.952 21.882 1.00 0.00 O ATOM 0 H GLY A 23 14.088 28.339 21.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.110 28.294 23.834 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.130 29.980 23.357 1.00 0.00 H new ATOM 353 N GLU A 24 12.024 29.036 20.602 1.00 0.00 N ATOM 354 CA GLU A 24 11.457 28.652 19.292 1.00 0.00 C ATOM 355 C GLU A 24 12.517 28.478 18.176 1.00 0.00 C ATOM 356 O GLU A 24 12.214 27.932 17.114 1.00 0.00 O ATOM 357 CB GLU A 24 10.377 29.673 18.882 1.00 0.00 C ATOM 358 CG GLU A 24 10.919 31.088 18.615 1.00 0.00 C ATOM 359 CD GLU A 24 10.499 31.618 17.247 1.00 0.00 C ATOM 360 OE1 GLU A 24 9.338 32.051 17.070 1.00 0.00 O ATOM 361 OE2 GLU A 24 11.347 31.627 16.324 1.00 0.00 O ATOM 0 H GLU A 24 12.828 29.658 20.518 1.00 0.00 H new ATOM 0 HA GLU A 24 11.009 27.666 19.414 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.874 29.313 17.985 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.625 29.726 19.669 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.560 31.765 19.391 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.007 31.077 18.680 1.00 0.00 H new ATOM 368 N GLU A 25 13.768 28.896 18.407 1.00 0.00 N ATOM 369 CA GLU A 25 14.901 28.755 17.483 1.00 0.00 C ATOM 370 C GLU A 25 16.170 28.270 18.218 1.00 0.00 C ATOM 371 O GLU A 25 16.322 28.483 19.429 1.00 0.00 O ATOM 372 CB GLU A 25 15.113 30.100 16.763 1.00 0.00 C ATOM 373 CG GLU A 25 16.201 30.105 15.678 1.00 0.00 C ATOM 374 CD GLU A 25 15.867 29.172 14.510 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.037 27.935 14.645 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.461 29.684 13.438 1.00 0.00 O ATOM 0 H GLU A 25 14.029 29.360 19.277 1.00 0.00 H new ATOM 0 HA GLU A 25 14.682 27.990 16.738 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.169 30.401 16.308 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.364 30.855 17.508 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.331 31.120 15.303 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.151 29.804 16.119 1.00 0.00 H new ATOM 383 N CYS A 26 17.089 27.612 17.501 1.00 0.00 N ATOM 384 CA CYS A 26 18.323 27.059 18.052 1.00 0.00 C ATOM 385 C CYS A 26 19.558 27.991 17.998 1.00 0.00 C ATOM 386 O CYS A 26 19.656 28.888 17.157 1.00 0.00 O ATOM 387 CB CYS A 26 18.620 25.737 17.339 1.00 0.00 C ATOM 388 SG CYS A 26 19.089 25.908 15.596 1.00 0.00 S ATOM 0 H CYS A 26 16.989 27.448 16.499 1.00 0.00 H new ATOM 0 HA CYS A 26 18.145 26.917 19.118 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.424 25.226 17.869 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.739 25.099 17.404 1.00 0.00 H new ATOM 393 N LYS A 27 20.545 27.697 18.857 1.00 0.00 N ATOM 394 CA LYS A 27 21.954 28.148 18.813 1.00 0.00 C ATOM 395 C LYS A 27 22.892 26.940 18.972 1.00 0.00 C ATOM 396 O LYS A 27 22.439 25.900 19.457 1.00 0.00 O ATOM 397 CB LYS A 27 22.204 29.186 19.928 1.00 0.00 C ATOM 398 CG LYS A 27 21.358 30.465 19.809 1.00 0.00 C ATOM 399 CD LYS A 27 21.721 31.289 18.568 1.00 0.00 C ATOM 400 CE LYS A 27 20.845 32.540 18.457 1.00 0.00 C ATOM 401 NZ LYS A 27 19.589 32.271 17.719 1.00 0.00 N ATOM 0 H LYS A 27 20.372 27.094 19.661 1.00 0.00 H new ATOM 0 HA LYS A 27 22.157 28.618 17.851 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.002 28.720 20.893 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.259 29.461 19.921 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.302 30.197 19.769 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.498 31.075 20.701 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.770 31.580 18.616 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.600 30.677 17.674 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.608 32.907 19.456 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.401 33.329 17.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.024 33.143 17.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.814 31.945 16.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.045 31.536 18.215 1.00 0.00 H new ATOM 415 N CYS A 28 24.179 27.054 18.618 1.00 0.00 N ATOM 416 CA CYS A 28 25.143 25.959 18.775 1.00 0.00 C ATOM 417 C CYS A 28 26.543 26.433 19.166 1.00 0.00 C ATOM 418 O CYS A 28 27.002 27.505 18.759 1.00 0.00 O ATOM 419 CB CYS A 28 25.296 25.117 17.506 1.00 0.00 C ATOM 420 SG CYS A 28 23.834 24.265 16.860 1.00 0.00 S ATOM 0 H CYS A 28 24.578 27.903 18.217 1.00 0.00 H new ATOM 0 HA CYS A 28 24.718 25.360 19.580 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.676 25.768 16.719 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.062 24.365 17.696 1.00 0.00 H new ATOM 425 N VAL A 29 27.239 25.587 19.923 1.00 0.00 N ATOM 426 CA VAL A 29 28.543 25.886 20.527 1.00 0.00 C ATOM 427 C VAL A 29 29.400 24.613 20.684 1.00 0.00 C ATOM 428 O VAL A 29 28.828 23.526 20.769 1.00 0.00 O ATOM 429 CB VAL A 29 28.354 26.573 21.891 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.833 28.011 21.789 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.450 25.797 22.860 1.00 0.00 C ATOM 0 H VAL A 29 26.905 24.648 20.141 1.00 0.00 H new ATOM 0 HA VAL A 29 29.073 26.563 19.857 1.00 0.00 H new ATOM 0 HB VAL A 29 29.366 26.590 22.295 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.725 28.431 22.789 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.538 28.614 21.217 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.865 28.013 21.288 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.366 26.346 23.798 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.460 25.679 22.419 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.881 24.814 23.052 1.00 0.00 H new ATOM 441 N PRO A 30 30.746 24.693 20.703 1.00 0.00 N ATOM 442 CA PRO A 30 31.623 23.516 20.820 1.00 0.00 C ATOM 443 C PRO A 30 31.486 22.734 22.141 1.00 0.00 C ATOM 444 O PRO A 30 30.933 23.238 23.122 1.00 0.00 O ATOM 445 CB PRO A 30 33.053 24.052 20.650 1.00 0.00 C ATOM 446 CG PRO A 30 32.866 25.350 19.871 1.00 0.00 C ATOM 447 CD PRO A 30 31.554 25.880 20.441 1.00 0.00 C ATOM 0 HA PRO A 30 31.343 22.786 20.060 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.531 24.229 21.614 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.682 23.347 20.107 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.690 26.044 20.033 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.802 25.175 18.797 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.723 26.451 21.354 1.00 0.00 H new ATOM 0 HD3 PRO A 30 31.058 26.546 19.735 1.00 0.00 H new ATOM 455 N TYR A 31 32.056 21.520 22.186 1.00 0.00 N ATOM 456 CA TYR A 31 32.196 20.704 23.407 1.00 0.00 C ATOM 457 C TYR A 31 33.121 21.354 24.443 1.00 0.00 C ATOM 458 O TYR A 31 34.341 21.469 24.185 1.00 0.00 O ATOM 459 CB TYR A 31 32.679 19.286 23.061 1.00 0.00 C ATOM 460 CG TYR A 31 31.647 18.373 22.428 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.716 17.700 23.247 1.00 0.00 C ATOM 462 CD2 TYR A 31 31.652 18.154 21.036 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.813 16.781 22.679 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.735 17.252 20.465 1.00 0.00 C ATOM 465 CZ TYR A 31 29.819 16.558 21.287 1.00 0.00 C ATOM 466 OH TYR A 31 28.951 15.666 20.750 1.00 0.00 O ATOM 467 OXT TYR A 31 32.617 21.721 25.532 1.00 0.00 O ATOM 0 H TYR A 31 32.442 21.066 21.358 1.00 0.00 H new ATOM 0 HA TYR A 31 31.207 20.638 23.860 1.00 0.00 H new ATOM 0 HB2 TYR A 31 33.529 19.367 22.383 1.00 0.00 H new ATOM 0 HB3 TYR A 31 33.043 18.814 23.973 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.696 17.890 24.310 1.00 0.00 H new ATOM 0 HD2 TYR A 31 32.358 18.677 20.409 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.117 16.248 23.309 1.00 0.00 H new ATOM 0 HE2 TYR A 31 30.731 17.090 19.397 1.00 0.00 H new ATOM 0 HH TYR A 31 29.080 15.628 19.779 1.00 0.00 H new TER 477 TYR A 31