USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= 0.707 K(o=0.71,f=-7.1!) USER MOD Single : A 11 SER OG : rot 104:sc= 0.212 USER MOD Single : A 14 SER OG : rot 90:sc= 0.0142 USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= 0.637 (180deg=0.018) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 0.75 (180deg=0.726) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 11.949 22.097 20.157 1.00 0.00 N ATOM 34 CA CYS A 3 12.205 23.093 19.109 1.00 0.00 C ATOM 35 C CYS A 3 12.460 22.469 17.718 1.00 0.00 C ATOM 36 O CYS A 3 12.204 21.285 17.503 1.00 0.00 O ATOM 37 CB CYS A 3 13.320 24.037 19.591 1.00 0.00 C ATOM 38 SG CYS A 3 12.988 24.846 21.180 1.00 0.00 S ATOM 0 HA CYS A 3 11.303 23.684 18.949 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.248 23.471 19.673 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.481 24.804 18.834 1.00 0.00 H new ATOM 43 N ASN A 4 13.024 23.237 16.780 1.00 0.00 N ATOM 44 CA ASN A 4 13.594 22.773 15.503 1.00 0.00 C ATOM 45 C ASN A 4 14.870 21.904 15.659 1.00 0.00 C ATOM 46 O ASN A 4 15.874 22.073 14.962 1.00 0.00 O ATOM 47 CB ASN A 4 13.817 23.984 14.586 1.00 0.00 C ATOM 48 CG ASN A 4 14.893 24.949 15.062 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.292 25.007 16.218 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.390 25.752 14.160 1.00 0.00 N ATOM 0 H ASN A 4 13.101 24.248 16.892 1.00 0.00 H new ATOM 0 HA ASN A 4 12.872 22.098 15.043 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.083 23.626 13.591 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.877 24.527 14.489 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.110 26.427 14.419 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.058 25.705 13.197 1.00 0.00 H new ATOM 57 N LEU A 5 14.854 20.977 16.612 1.00 0.00 N ATOM 58 CA LEU A 5 16.008 20.228 17.104 1.00 0.00 C ATOM 59 C LEU A 5 16.521 19.186 16.099 1.00 0.00 C ATOM 60 O LEU A 5 17.716 18.888 16.084 1.00 0.00 O ATOM 61 CB LEU A 5 15.604 19.600 18.447 1.00 0.00 C ATOM 62 CG LEU A 5 15.137 20.641 19.488 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.696 19.942 20.768 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.253 21.624 19.856 1.00 0.00 C ATOM 0 H LEU A 5 13.991 20.713 17.087 1.00 0.00 H new ATOM 0 HA LEU A 5 16.853 20.903 17.242 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.803 18.880 18.278 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.451 19.046 18.851 1.00 0.00 H new ATOM 0 HG LEU A 5 14.310 21.189 19.035 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.369 20.686 21.495 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.872 19.264 20.547 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.531 19.376 21.180 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.881 22.338 20.591 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.096 21.076 20.277 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.577 22.158 18.963 1.00 0.00 H new ATOM 76 N ARG A 6 15.649 18.706 15.204 1.00 0.00 N ATOM 77 CA ARG A 6 16.019 17.861 14.053 1.00 0.00 C ATOM 78 C ARG A 6 16.769 18.662 12.975 1.00 0.00 C ATOM 79 O ARG A 6 17.789 18.185 12.475 1.00 0.00 O ATOM 80 CB ARG A 6 14.776 17.193 13.440 1.00 0.00 C ATOM 81 CG ARG A 6 13.863 16.382 14.382 1.00 0.00 C ATOM 82 CD ARG A 6 14.426 15.014 14.794 1.00 0.00 C ATOM 83 NE ARG A 6 15.130 15.028 16.092 1.00 0.00 N ATOM 84 CZ ARG A 6 14.765 14.392 17.193 1.00 0.00 C ATOM 85 NH1 ARG A 6 13.611 13.824 17.367 1.00 0.00 N ATOM 86 NH2 ARG A 6 15.586 14.303 18.191 1.00 0.00 N ATOM 0 H ARG A 6 14.648 18.895 15.257 1.00 0.00 H new ATOM 0 HA ARG A 6 16.689 17.087 14.427 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.172 17.971 12.974 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.110 16.529 12.643 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.677 16.969 15.281 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.900 16.232 13.894 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.609 14.294 14.842 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.113 14.666 14.022 1.00 0.00 H new ATOM 0 HE ARG A 6 15.984 15.584 16.145 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.912 13.850 16.624 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.403 13.351 18.247 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.513 14.723 18.128 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.305 13.813 19.040 1.00 0.00 H new ATOM 100 N ARG A 7 16.349 19.905 12.669 1.00 0.00 N ATOM 101 CA ARG A 7 17.134 20.826 11.814 1.00 0.00 C ATOM 102 C ARG A 7 18.483 21.147 12.463 1.00 0.00 C ATOM 103 O ARG A 7 19.524 20.994 11.833 1.00 0.00 O ATOM 104 CB ARG A 7 16.364 22.134 11.534 1.00 0.00 C ATOM 105 CG ARG A 7 15.393 22.062 10.343 1.00 0.00 C ATOM 106 CD ARG A 7 14.691 23.417 10.165 1.00 0.00 C ATOM 107 NE ARG A 7 13.892 23.482 8.926 1.00 0.00 N ATOM 108 CZ ARG A 7 13.302 24.552 8.422 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.312 25.715 9.001 1.00 0.00 N ATOM 110 NH2 ARG A 7 12.660 24.515 7.295 1.00 0.00 N ATOM 0 H ARG A 7 15.468 20.298 13.001 1.00 0.00 H new ATOM 0 HA ARG A 7 17.305 20.321 10.863 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.803 22.409 12.427 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.084 22.932 11.352 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.935 21.800 9.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.654 21.278 10.510 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.043 23.602 11.022 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.438 24.211 10.154 1.00 0.00 H new ATOM 0 HE ARG A 7 13.784 22.612 8.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.793 25.837 9.892 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.839 26.506 8.564 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.600 23.642 6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.215 25.359 6.933 1.00 0.00 H new ATOM 124 N CYS A 8 18.456 21.543 13.735 1.00 0.00 N ATOM 125 CA CYS A 8 19.603 22.098 14.448 1.00 0.00 C ATOM 126 C CYS A 8 20.668 21.055 14.835 1.00 0.00 C ATOM 127 O CYS A 8 21.793 21.099 14.332 1.00 0.00 O ATOM 128 CB CYS A 8 19.059 22.841 15.669 1.00 0.00 C ATOM 129 SG CYS A 8 20.268 23.780 16.633 1.00 0.00 S ATOM 0 H CYS A 8 17.616 21.485 14.311 1.00 0.00 H new ATOM 0 HA CYS A 8 20.137 22.776 13.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.280 23.526 15.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.583 22.115 16.329 1.00 0.00 H new ATOM 134 N GLU A 9 20.336 20.104 15.720 1.00 0.00 N ATOM 135 CA GLU A 9 21.335 19.213 16.337 1.00 0.00 C ATOM 136 C GLU A 9 21.961 18.252 15.317 1.00 0.00 C ATOM 137 O GLU A 9 23.172 18.040 15.331 1.00 0.00 O ATOM 138 CB GLU A 9 20.720 18.422 17.508 1.00 0.00 C ATOM 139 CG GLU A 9 20.187 19.320 18.639 1.00 0.00 C ATOM 140 CD GLU A 9 19.772 18.522 19.887 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.580 17.692 20.373 1.00 0.00 O ATOM 142 OE2 GLU A 9 18.661 18.742 20.423 1.00 0.00 O ATOM 0 H GLU A 9 19.379 19.930 16.027 1.00 0.00 H new ATOM 0 HA GLU A 9 22.131 19.850 16.722 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.906 17.803 17.131 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.472 17.746 17.915 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.954 20.044 18.914 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.330 19.887 18.274 1.00 0.00 H new ATOM 149 N LEU A 10 21.165 17.733 14.374 1.00 0.00 N ATOM 150 CA LEU A 10 21.609 16.741 13.382 1.00 0.00 C ATOM 151 C LEU A 10 22.411 17.370 12.223 1.00 0.00 C ATOM 152 O LEU A 10 22.935 16.655 11.364 1.00 0.00 O ATOM 153 CB LEU A 10 20.411 15.900 12.896 1.00 0.00 C ATOM 154 CG LEU A 10 19.503 15.332 14.005 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.392 14.483 13.389 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.274 14.473 15.007 1.00 0.00 C ATOM 0 H LEU A 10 20.183 17.992 14.276 1.00 0.00 H new ATOM 0 HA LEU A 10 22.311 16.068 13.874 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.803 16.515 12.233 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.791 15.069 12.301 1.00 0.00 H new ATOM 0 HG LEU A 10 19.085 16.186 14.538 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.756 14.086 14.180 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.794 15.098 12.717 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.832 13.658 12.830 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.589 14.097 15.767 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.735 13.633 14.487 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.048 15.075 15.482 1.00 0.00 H new ATOM 168 N SER A 11 22.542 18.699 12.219 1.00 0.00 N ATOM 169 CA SER A 11 23.505 19.459 11.415 1.00 0.00 C ATOM 170 C SER A 11 24.772 19.768 12.225 1.00 0.00 C ATOM 171 O SER A 11 25.878 19.528 11.753 1.00 0.00 O ATOM 172 CB SER A 11 22.856 20.758 10.936 1.00 0.00 C ATOM 173 OG SER A 11 21.886 20.516 9.932 1.00 0.00 O ATOM 0 H SER A 11 21.957 19.300 12.799 1.00 0.00 H new ATOM 0 HA SER A 11 23.794 18.857 10.553 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.388 21.265 11.780 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.624 21.427 10.548 1.00 0.00 H new ATOM 0 HG SER A 11 20.989 20.597 10.318 1.00 0.00 H new ATOM 179 N CYS A 12 24.646 20.232 13.473 1.00 0.00 N ATOM 180 CA CYS A 12 25.806 20.603 14.299 1.00 0.00 C ATOM 181 C CYS A 12 26.667 19.392 14.725 1.00 0.00 C ATOM 182 O CYS A 12 27.897 19.504 14.820 1.00 0.00 O ATOM 183 CB CYS A 12 25.306 21.446 15.476 1.00 0.00 C ATOM 184 SG CYS A 12 24.503 22.977 14.925 1.00 0.00 S ATOM 0 H CYS A 12 23.747 20.361 13.938 1.00 0.00 H new ATOM 0 HA CYS A 12 26.495 21.202 13.703 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.602 20.861 16.068 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.144 21.691 16.128 1.00 0.00 H new ATOM 189 N ARG A 13 26.061 18.200 14.843 1.00 0.00 N ATOM 190 CA ARG A 13 26.760 16.908 14.989 1.00 0.00 C ATOM 191 C ARG A 13 27.675 16.551 13.807 1.00 0.00 C ATOM 192 O ARG A 13 28.578 15.738 13.991 1.00 0.00 O ATOM 193 CB ARG A 13 25.736 15.783 15.234 1.00 0.00 C ATOM 194 CG ARG A 13 25.212 15.792 16.680 1.00 0.00 C ATOM 195 CD ARG A 13 24.169 14.692 16.891 1.00 0.00 C ATOM 196 NE ARG A 13 23.623 14.721 18.259 1.00 0.00 N ATOM 197 CZ ARG A 13 22.775 13.857 18.781 1.00 0.00 C ATOM 198 NH1 ARG A 13 22.313 12.841 18.123 1.00 0.00 N ATOM 199 NH2 ARG A 13 22.344 13.981 19.995 1.00 0.00 N ATOM 0 H ARG A 13 25.046 18.103 14.840 1.00 0.00 H new ATOM 0 HA ARG A 13 27.419 17.014 15.850 1.00 0.00 H new ATOM 0 HB2 ARG A 13 24.900 15.896 14.544 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.197 14.819 15.021 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.042 15.649 17.372 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.772 16.764 16.905 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.359 14.815 16.172 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.621 13.719 16.699 1.00 0.00 H new ATOM 0 HE ARG A 13 23.931 15.484 18.861 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.604 12.683 17.158 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.658 12.199 18.570 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.660 14.761 20.571 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.688 13.299 20.375 1.00 0.00 H new ATOM 213 N SER A 14 27.532 17.183 12.638 1.00 0.00 N ATOM 214 CA SER A 14 28.463 17.025 11.504 1.00 0.00 C ATOM 215 C SER A 14 29.824 17.698 11.738 1.00 0.00 C ATOM 216 O SER A 14 30.823 17.288 11.142 1.00 0.00 O ATOM 217 CB SER A 14 27.869 17.627 10.230 1.00 0.00 C ATOM 218 OG SER A 14 26.587 17.100 9.934 1.00 0.00 O ATOM 0 H SER A 14 26.763 17.825 12.445 1.00 0.00 H new ATOM 0 HA SER A 14 28.616 15.950 11.404 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.798 18.709 10.341 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.540 17.436 9.393 1.00 0.00 H new ATOM 0 HG SER A 14 25.900 17.650 10.365 1.00 0.00 H new ATOM 224 N LEU A 15 29.875 18.725 12.597 1.00 0.00 N ATOM 225 CA LEU A 15 31.076 19.518 12.900 1.00 0.00 C ATOM 226 C LEU A 15 31.642 19.252 14.307 1.00 0.00 C ATOM 227 O LEU A 15 32.823 19.513 14.548 1.00 0.00 O ATOM 228 CB LEU A 15 30.738 21.013 12.753 1.00 0.00 C ATOM 229 CG LEU A 15 30.291 21.483 11.359 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.898 22.960 11.411 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.390 21.317 10.308 1.00 0.00 C ATOM 0 H LEU A 15 29.055 19.038 13.117 1.00 0.00 H new ATOM 0 HA LEU A 15 31.849 19.219 12.192 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.948 21.255 13.464 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.616 21.591 13.042 1.00 0.00 H new ATOM 0 HG LEU A 15 29.443 20.861 11.073 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.582 23.288 10.421 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.078 23.094 12.116 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.754 23.553 11.734 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.024 21.663 9.341 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.262 21.904 10.597 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.668 20.266 10.235 1.00 0.00 H new ATOM 243 N GLY A 16 30.814 18.749 15.229 1.00 0.00 N ATOM 244 CA GLY A 16 31.168 18.532 16.637 1.00 0.00 C ATOM 245 C GLY A 16 30.729 19.658 17.586 1.00 0.00 C ATOM 246 O GLY A 16 31.307 19.799 18.668 1.00 0.00 O ATOM 0 H GLY A 16 29.856 18.475 15.012 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.719 17.597 16.971 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.249 18.411 16.712 1.00 0.00 H new ATOM 250 N LEU A 17 29.736 20.466 17.200 1.00 0.00 N ATOM 251 CA LEU A 17 29.107 21.490 18.052 1.00 0.00 C ATOM 252 C LEU A 17 27.778 20.950 18.610 1.00 0.00 C ATOM 253 O LEU A 17 27.099 20.176 17.929 1.00 0.00 O ATOM 254 CB LEU A 17 28.899 22.850 17.339 1.00 0.00 C ATOM 255 CG LEU A 17 29.283 22.983 15.854 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.650 24.240 15.261 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.797 23.097 15.668 1.00 0.00 C ATOM 0 H LEU A 17 29.335 20.428 16.263 1.00 0.00 H new ATOM 0 HA LEU A 17 29.798 21.694 18.870 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.845 23.111 17.430 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.463 23.601 17.893 1.00 0.00 H new ATOM 0 HG LEU A 17 28.923 22.086 15.351 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.927 24.326 14.210 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.565 24.176 15.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.005 25.117 15.803 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.027 23.189 14.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.163 23.977 16.196 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.281 22.206 16.068 1.00 0.00 H new ATOM 269 N LEU A 18 27.383 21.357 19.817 1.00 0.00 N ATOM 270 CA LEU A 18 26.132 20.935 20.460 1.00 0.00 C ATOM 271 C LEU A 18 25.028 21.970 20.238 1.00 0.00 C ATOM 272 O LEU A 18 25.297 23.169 20.263 1.00 0.00 O ATOM 273 CB LEU A 18 26.359 20.673 21.956 1.00 0.00 C ATOM 274 CG LEU A 18 26.947 19.283 22.242 1.00 0.00 C ATOM 275 CD1 LEU A 18 28.391 19.103 21.761 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.916 19.030 23.747 1.00 0.00 C ATOM 0 H LEU A 18 27.931 22.001 20.388 1.00 0.00 H new ATOM 0 HA LEU A 18 25.805 20.002 20.000 1.00 0.00 H new ATOM 0 HB2 LEU A 18 27.030 21.434 22.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.411 20.776 22.485 1.00 0.00 H new ATOM 0 HG LEU A 18 26.332 18.574 21.688 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.731 18.096 22.001 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.437 19.254 20.683 1.00 0.00 H new ATOM 0 HD13 LEU A 18 29.033 19.831 22.257 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.332 18.045 23.959 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.508 19.791 24.256 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.886 19.073 24.102 1.00 0.00 H new ATOM 288 N GLY A 19 23.793 21.504 20.031 1.00 0.00 N ATOM 289 CA GLY A 19 22.632 22.345 19.720 1.00 0.00 C ATOM 290 C GLY A 19 21.678 22.540 20.905 1.00 0.00 C ATOM 291 O GLY A 19 21.241 21.569 21.538 1.00 0.00 O ATOM 0 H GLY A 19 23.567 20.510 20.076 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.981 23.321 19.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.082 21.898 18.892 1.00 0.00 H new ATOM 295 N LYS A 20 21.352 23.803 21.205 1.00 0.00 N ATOM 296 CA LYS A 20 20.557 24.243 22.362 1.00 0.00 C ATOM 297 C LYS A 20 19.476 25.249 21.946 1.00 0.00 C ATOM 298 O LYS A 20 19.729 26.129 21.123 1.00 0.00 O ATOM 299 CB LYS A 20 21.505 24.876 23.394 1.00 0.00 C ATOM 300 CG LYS A 20 22.703 23.985 23.774 1.00 0.00 C ATOM 301 CD LYS A 20 23.585 24.696 24.801 1.00 0.00 C ATOM 302 CE LYS A 20 24.788 23.822 25.172 1.00 0.00 C ATOM 303 NZ LYS A 20 25.643 24.470 26.190 1.00 0.00 N ATOM 0 H LYS A 20 21.649 24.585 20.621 1.00 0.00 H new ATOM 0 HA LYS A 20 20.050 23.381 22.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.879 25.820 22.998 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.939 25.111 24.296 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.347 23.039 24.182 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.287 23.749 22.884 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.930 25.647 24.396 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.003 24.922 25.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.437 22.862 25.550 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.378 23.617 24.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.605 24.586 25.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.250 25.403 26.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.676 23.878 27.044 1.00 0.00 H new ATOM 317 N CYS A 21 18.271 25.144 22.510 1.00 0.00 N ATOM 318 CA CYS A 21 17.149 26.037 22.202 1.00 0.00 C ATOM 319 C CYS A 21 16.987 27.165 23.230 1.00 0.00 C ATOM 320 O CYS A 21 16.758 26.907 24.416 1.00 0.00 O ATOM 321 CB CYS A 21 15.863 25.224 22.035 1.00 0.00 C ATOM 322 SG CYS A 21 14.496 26.197 21.353 1.00 0.00 S ATOM 0 H CYS A 21 18.043 24.429 23.201 1.00 0.00 H new ATOM 0 HA CYS A 21 17.371 26.533 21.257 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.059 24.374 21.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.567 24.820 23.003 1.00 0.00 H new ATOM 327 N ILE A 22 17.053 28.418 22.768 1.00 0.00 N ATOM 328 CA ILE A 22 16.937 29.604 23.636 1.00 0.00 C ATOM 329 C ILE A 22 15.469 29.896 23.990 1.00 0.00 C ATOM 330 O ILE A 22 15.181 30.300 25.117 1.00 0.00 O ATOM 331 CB ILE A 22 17.638 30.825 22.994 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.067 30.522 22.476 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.682 32.002 23.983 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.053 29.969 23.515 1.00 0.00 C ATOM 0 H ILE A 22 17.188 28.643 21.782 1.00 0.00 H new ATOM 0 HA ILE A 22 17.450 29.392 24.574 1.00 0.00 H new ATOM 0 HB ILE A 22 17.039 31.089 22.123 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.992 29.806 21.658 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.484 31.439 22.060 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.178 32.852 23.515 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.666 32.283 24.260 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.233 31.707 24.876 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.020 29.794 23.042 1.00 0.00 H new ATOM 0 HD12 ILE A 22 20.170 30.689 24.325 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.670 29.031 23.916 1.00 0.00 H new ATOM 346 N GLY A 23 14.543 29.632 23.060 1.00 0.00 N ATOM 347 CA GLY A 23 13.093 29.641 23.303 1.00 0.00 C ATOM 348 C GLY A 23 12.231 29.601 22.034 1.00 0.00 C ATOM 349 O GLY A 23 11.129 29.054 22.057 1.00 0.00 O ATOM 0 H GLY A 23 14.785 29.401 22.096 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.837 28.785 23.927 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.839 30.536 23.871 1.00 0.00 H new ATOM 353 N GLU A 24 12.744 30.125 20.916 1.00 0.00 N ATOM 354 CA GLU A 24 12.076 30.250 19.608 1.00 0.00 C ATOM 355 C GLU A 24 12.704 29.361 18.521 1.00 0.00 C ATOM 356 O GLU A 24 11.999 28.737 17.721 1.00 0.00 O ATOM 357 CB GLU A 24 12.040 31.730 19.157 1.00 0.00 C ATOM 358 CG GLU A 24 13.096 32.699 19.726 1.00 0.00 C ATOM 359 CD GLU A 24 14.548 32.332 19.403 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.080 31.387 20.032 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.173 32.984 18.528 1.00 0.00 O ATOM 0 H GLU A 24 13.694 30.497 20.894 1.00 0.00 H new ATOM 0 HA GLU A 24 11.055 29.892 19.743 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.125 31.747 18.070 1.00 0.00 H new ATOM 0 HB3 GLU A 24 11.056 32.128 19.406 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.895 33.699 19.342 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.980 32.745 20.809 1.00 0.00 H new ATOM 368 N GLU A 25 14.031 29.274 18.502 1.00 0.00 N ATOM 369 CA GLU A 25 14.799 28.359 17.665 1.00 0.00 C ATOM 370 C GLU A 25 16.145 28.005 18.314 1.00 0.00 C ATOM 371 O GLU A 25 16.673 28.721 19.177 1.00 0.00 O ATOM 372 CB GLU A 25 14.982 28.935 16.248 1.00 0.00 C ATOM 373 CG GLU A 25 16.000 30.080 16.155 1.00 0.00 C ATOM 374 CD GLU A 25 16.104 30.632 14.732 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.367 29.842 13.795 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.950 31.862 14.551 1.00 0.00 O ATOM 0 H GLU A 25 14.622 29.861 19.091 1.00 0.00 H new ATOM 0 HA GLU A 25 14.235 27.431 17.573 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.295 28.132 15.580 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.018 29.292 15.887 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.710 30.881 16.835 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.978 29.724 16.480 1.00 0.00 H new ATOM 383 N CYS A 26 16.708 26.888 17.871 1.00 0.00 N ATOM 384 CA CYS A 26 17.986 26.364 18.322 1.00 0.00 C ATOM 385 C CYS A 26 19.188 27.053 17.648 1.00 0.00 C ATOM 386 O CYS A 26 19.112 27.498 16.501 1.00 0.00 O ATOM 387 CB CYS A 26 17.908 24.846 18.141 1.00 0.00 C ATOM 388 SG CYS A 26 19.381 23.850 18.459 1.00 0.00 S ATOM 0 H CYS A 26 16.269 26.302 17.161 1.00 0.00 H new ATOM 0 HA CYS A 26 18.168 26.587 19.373 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.115 24.477 18.791 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.595 24.652 17.115 1.00 0.00 H new ATOM 393 N LYS A 27 20.291 27.151 18.398 1.00 0.00 N ATOM 394 CA LYS A 27 21.629 27.601 17.971 1.00 0.00 C ATOM 395 C LYS A 27 22.667 26.601 18.504 1.00 0.00 C ATOM 396 O LYS A 27 22.316 25.737 19.311 1.00 0.00 O ATOM 397 CB LYS A 27 21.911 29.044 18.446 1.00 0.00 C ATOM 398 CG LYS A 27 20.961 30.113 17.865 1.00 0.00 C ATOM 399 CD LYS A 27 19.766 30.429 18.778 1.00 0.00 C ATOM 400 CE LYS A 27 18.774 31.372 18.087 1.00 0.00 C ATOM 401 NZ LYS A 27 17.589 31.621 18.942 1.00 0.00 N ATOM 0 H LYS A 27 20.276 26.902 19.387 1.00 0.00 H new ATOM 0 HA LYS A 27 21.686 27.626 16.883 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.846 29.073 19.534 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.935 29.305 18.181 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.524 31.029 17.685 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.590 29.772 16.898 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.260 29.503 19.053 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.122 30.885 19.702 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.266 32.317 17.858 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.457 30.939 17.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.950 32.289 18.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.089 30.725 19.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.895 32.024 19.850 1.00 0.00 H new ATOM 415 N CYS A 28 23.929 26.684 18.080 1.00 0.00 N ATOM 416 CA CYS A 28 24.949 25.697 18.418 1.00 0.00 C ATOM 417 C CYS A 28 26.249 26.334 18.892 1.00 0.00 C ATOM 418 O CYS A 28 26.570 27.475 18.553 1.00 0.00 O ATOM 419 CB CYS A 28 25.228 24.748 17.257 1.00 0.00 C ATOM 420 SG CYS A 28 23.802 23.836 16.622 1.00 0.00 S ATOM 0 H CYS A 28 24.271 27.442 17.490 1.00 0.00 H new ATOM 0 HA CYS A 28 24.538 25.122 19.248 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.660 25.324 16.439 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.983 24.029 17.574 1.00 0.00 H new ATOM 425 N VAL A 29 26.962 25.580 19.723 1.00 0.00 N ATOM 426 CA VAL A 29 28.001 26.092 20.618 1.00 0.00 C ATOM 427 C VAL A 29 29.055 25.010 20.944 1.00 0.00 C ATOM 428 O VAL A 29 28.798 23.827 20.681 1.00 0.00 O ATOM 429 CB VAL A 29 27.322 26.611 21.905 1.00 0.00 C ATOM 430 CG1 VAL A 29 26.387 27.808 21.690 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.549 25.528 22.670 1.00 0.00 C ATOM 0 H VAL A 29 26.832 24.571 19.796 1.00 0.00 H new ATOM 0 HA VAL A 29 28.533 26.906 20.125 1.00 0.00 H new ATOM 0 HB VAL A 29 28.171 26.940 22.504 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.954 28.107 22.644 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.952 28.641 21.271 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.590 27.528 21.001 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.099 25.964 23.562 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.766 25.120 22.031 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.232 24.730 22.961 1.00 0.00 H new ATOM 441 N PRO A 30 30.231 25.361 21.512 1.00 0.00 N ATOM 442 CA PRO A 30 31.313 24.408 21.788 1.00 0.00 C ATOM 443 C PRO A 30 30.929 23.167 22.614 1.00 0.00 C ATOM 444 O PRO A 30 31.342 22.061 22.242 1.00 0.00 O ATOM 445 CB PRO A 30 32.414 25.225 22.473 1.00 0.00 C ATOM 446 CG PRO A 30 32.242 26.611 21.858 1.00 0.00 C ATOM 447 CD PRO A 30 30.727 26.724 21.693 1.00 0.00 C ATOM 0 HA PRO A 30 31.631 23.962 20.845 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.288 25.245 23.556 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.404 24.815 22.275 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.637 27.393 22.506 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.760 26.697 20.903 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.274 27.189 22.568 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.475 27.347 20.835 1.00 0.00 H new ATOM 455 N TYR A 31 30.161 23.343 23.701 1.00 0.00 N ATOM 456 CA TYR A 31 29.515 22.315 24.526 1.00 0.00 C ATOM 457 C TYR A 31 28.360 22.880 25.367 1.00 0.00 C ATOM 458 O TYR A 31 28.437 24.047 25.822 1.00 0.00 O ATOM 459 CB TYR A 31 30.551 21.646 25.445 1.00 0.00 C ATOM 460 CG TYR A 31 30.265 20.173 25.631 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.524 19.304 24.562 1.00 0.00 C ATOM 462 CD2 TYR A 31 29.704 19.685 26.822 1.00 0.00 C ATOM 463 CE1 TYR A 31 30.252 17.924 24.688 1.00 0.00 C ATOM 464 CE2 TYR A 31 29.418 18.311 26.954 1.00 0.00 C ATOM 465 CZ TYR A 31 29.697 17.425 25.889 1.00 0.00 C ATOM 466 OH TYR A 31 29.415 16.097 26.020 1.00 0.00 O ATOM 467 OXT TYR A 31 27.379 22.156 25.637 1.00 0.00 O ATOM 0 H TYR A 31 29.962 24.280 24.051 1.00 0.00 H new ATOM 0 HA TYR A 31 29.092 21.576 23.845 1.00 0.00 H new ATOM 0 HB2 TYR A 31 31.548 21.773 25.023 1.00 0.00 H new ATOM 0 HB3 TYR A 31 30.551 22.142 26.416 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.932 19.691 23.640 1.00 0.00 H new ATOM 0 HD2 TYR A 31 29.492 20.362 27.636 1.00 0.00 H new ATOM 0 HE1 TYR A 31 30.467 17.252 23.870 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.985 17.935 27.869 1.00 0.00 H new ATOM 0 HH TYR A 31 29.040 15.928 26.910 1.00 0.00 H new