USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 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 6 ASN : amide:sc= 0.373 K(o=0.37,f=-2.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc=0.000908 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc=-0.00168 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.725 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 12.162 23.003 22.980 1.00 0.00 N ATOM 62 CA ASN A 6 11.683 22.081 21.944 1.00 0.00 C ATOM 63 C ASN A 6 12.669 22.048 20.768 1.00 0.00 C ATOM 64 O ASN A 6 13.135 23.105 20.346 1.00 0.00 O ATOM 65 CB ASN A 6 10.286 22.506 21.464 1.00 0.00 C ATOM 66 CG ASN A 6 9.645 21.368 20.702 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.804 21.228 19.496 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.995 20.472 21.401 1.00 0.00 N ATOM 0 HA ASN A 6 11.615 21.079 22.367 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.665 22.782 22.317 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.362 23.387 20.827 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.614 19.645 20.942 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.870 20.601 22.405 1.00 0.00 H new ATOM 75 N LEU A 7 12.943 20.888 20.160 1.00 0.00 N ATOM 76 CA LEU A 7 13.825 20.818 18.988 1.00 0.00 C ATOM 77 C LEU A 7 13.320 21.701 17.839 1.00 0.00 C ATOM 78 O LEU A 7 14.120 22.433 17.262 1.00 0.00 O ATOM 79 CB LEU A 7 14.044 19.356 18.565 1.00 0.00 C ATOM 80 CG LEU A 7 15.021 19.208 17.376 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.633 17.802 17.449 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.356 19.293 15.998 1.00 0.00 C ATOM 0 H LEU A 7 12.568 19.987 20.458 1.00 0.00 H new ATOM 0 HA LEU A 7 14.798 21.223 19.267 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.428 18.792 19.415 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.084 18.914 18.296 1.00 0.00 H new ATOM 0 HG LEU A 7 15.735 20.027 17.464 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.329 17.665 16.622 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.164 17.685 18.393 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.841 17.056 17.384 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.112 19.179 15.221 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.615 18.499 15.902 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.867 20.261 15.889 1.00 0.00 H new ATOM 94 N ARG A 8 12.007 21.731 17.562 1.00 0.00 N ATOM 95 CA ARG A 8 11.437 22.513 16.446 1.00 0.00 C ATOM 96 C ARG A 8 11.622 24.026 16.591 1.00 0.00 C ATOM 97 O ARG A 8 11.615 24.759 15.599 1.00 0.00 O ATOM 98 CB ARG A 8 9.937 22.171 16.299 1.00 0.00 C ATOM 99 CG ARG A 8 9.405 22.420 14.877 1.00 0.00 C ATOM 100 CD ARG A 8 7.879 22.290 14.759 1.00 0.00 C ATOM 101 NE ARG A 8 7.465 22.500 13.356 1.00 0.00 N ATOM 102 CZ ARG A 8 6.301 22.907 12.883 1.00 0.00 C ATOM 103 NH1 ARG A 8 5.236 23.083 13.606 1.00 0.00 N ATOM 104 NH2 ARG A 8 6.208 23.152 11.612 1.00 0.00 N ATOM 0 H ARG A 8 11.310 21.217 18.101 1.00 0.00 H new ATOM 0 HA ARG A 8 11.988 22.231 15.549 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.780 21.125 16.563 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.362 22.768 17.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.702 23.419 14.557 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.875 21.713 14.193 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.562 21.304 15.097 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.392 23.021 15.405 1.00 0.00 H new ATOM 0 HE ARG A 8 8.179 22.303 12.654 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.266 22.904 14.610 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.370 23.400 13.170 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.021 23.029 11.008 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.322 23.468 11.217 1.00 0.00 H new ATOM 118 N ARG A 9 11.812 24.476 17.835 1.00 0.00 N ATOM 119 CA ARG A 9 12.064 25.866 18.227 1.00 0.00 C ATOM 120 C ARG A 9 13.553 26.154 18.425 1.00 0.00 C ATOM 121 O ARG A 9 14.018 27.237 18.073 1.00 0.00 O ATOM 122 CB ARG A 9 11.249 26.123 19.500 1.00 0.00 C ATOM 123 CG ARG A 9 10.964 27.612 19.699 1.00 0.00 C ATOM 124 CD ARG A 9 10.131 27.803 20.973 1.00 0.00 C ATOM 125 NE ARG A 9 10.976 27.707 22.178 1.00 0.00 N ATOM 126 CZ ARG A 9 10.813 26.992 23.274 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.836 26.158 23.458 1.00 0.00 N ATOM 128 NH2 ARG A 9 11.663 27.092 24.251 1.00 0.00 N ATOM 0 H ARG A 9 11.793 23.847 18.638 1.00 0.00 H new ATOM 0 HA ARG A 9 11.754 26.545 17.433 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.307 25.577 19.446 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.792 25.738 20.363 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.900 28.166 19.776 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.428 28.010 18.837 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.638 28.775 20.947 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.346 27.048 21.014 1.00 0.00 H new ATOM 0 HE ARG A 9 11.817 28.283 22.161 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.135 26.025 22.729 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.769 25.636 24.331 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.459 27.725 24.172 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.534 26.538 25.098 1.00 0.00 H new ATOM 142 N CYS A 10 14.320 25.173 18.904 1.00 0.00 N ATOM 143 CA CYS A 10 15.764 25.298 19.063 1.00 0.00 C ATOM 144 C CYS A 10 16.501 25.222 17.723 1.00 0.00 C ATOM 145 O CYS A 10 17.544 25.855 17.577 1.00 0.00 O ATOM 146 CB CYS A 10 16.304 24.220 20.001 1.00 0.00 C ATOM 147 SG CYS A 10 17.973 24.714 20.536 1.00 0.00 S ATOM 0 H CYS A 10 13.952 24.267 19.193 1.00 0.00 H new ATOM 0 HA CYS A 10 15.946 26.282 19.496 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.648 24.103 20.863 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.338 23.256 19.493 1.00 0.00 H new ATOM 152 N GLU A 11 15.946 24.519 16.718 1.00 0.00 N ATOM 153 CA GLU A 11 16.480 24.533 15.350 1.00 0.00 C ATOM 154 C GLU A 11 16.787 25.973 14.924 1.00 0.00 C ATOM 155 O GLU A 11 17.877 26.287 14.467 1.00 0.00 O ATOM 156 CB GLU A 11 15.525 23.913 14.316 1.00 0.00 C ATOM 157 CG GLU A 11 15.816 22.448 13.989 1.00 0.00 C ATOM 158 CD GLU A 11 15.082 22.028 12.703 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.333 22.660 11.639 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.273 21.075 12.730 1.00 0.00 O ATOM 0 H GLU A 11 15.121 23.930 16.833 1.00 0.00 H new ATOM 0 HA GLU A 11 17.385 23.925 15.372 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.504 23.994 14.688 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.577 24.496 13.396 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.889 22.303 13.866 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.501 21.814 14.818 1.00 0.00 H new ATOM 167 N LEU A 12 15.835 26.871 15.152 1.00 0.00 N ATOM 168 CA LEU A 12 15.896 28.270 14.751 1.00 0.00 C ATOM 169 C LEU A 12 16.823 29.115 15.627 1.00 0.00 C ATOM 170 O LEU A 12 17.556 29.936 15.075 1.00 0.00 O ATOM 171 CB LEU A 12 14.460 28.778 14.767 1.00 0.00 C ATOM 172 CG LEU A 12 13.596 28.139 13.670 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.149 28.553 13.891 1.00 0.00 C ATOM 174 CD2 LEU A 12 14.003 28.577 12.261 1.00 0.00 C ATOM 0 H LEU A 12 14.970 26.636 15.638 1.00 0.00 H new ATOM 0 HA LEU A 12 16.335 28.356 13.757 1.00 0.00 H new ATOM 0 HB2 LEU A 12 14.016 28.571 15.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.460 29.861 14.640 1.00 0.00 H new ATOM 0 HG LEU A 12 13.732 27.060 13.737 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.521 28.107 13.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.818 28.210 14.871 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.070 29.639 13.841 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.357 28.093 11.529 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.904 29.659 12.173 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.039 28.291 12.076 1.00 0.00 H new ATOM 186 N SER A 13 16.900 28.860 16.941 1.00 0.00 N ATOM 187 CA SER A 13 17.939 29.441 17.815 1.00 0.00 C ATOM 188 C SER A 13 19.359 29.110 17.324 1.00 0.00 C ATOM 189 O SER A 13 20.290 29.876 17.561 1.00 0.00 O ATOM 190 CB SER A 13 17.793 28.928 19.258 1.00 0.00 C ATOM 191 OG SER A 13 16.512 29.225 19.788 1.00 0.00 O ATOM 0 H SER A 13 16.248 28.247 17.430 1.00 0.00 H new ATOM 0 HA SER A 13 17.796 30.521 17.784 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.956 27.851 19.280 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.561 29.380 19.885 1.00 0.00 H new ATOM 0 HG SER A 13 16.450 28.885 20.705 1.00 0.00 H new ATOM 197 N CYS A 14 19.516 27.986 16.621 1.00 0.00 N ATOM 198 CA CYS A 14 20.779 27.469 16.091 1.00 0.00 C ATOM 199 C CYS A 14 21.049 27.765 14.607 1.00 0.00 C ATOM 200 O CYS A 14 22.184 27.681 14.145 1.00 0.00 O ATOM 201 CB CYS A 14 20.736 25.964 16.281 1.00 0.00 C ATOM 202 SG CYS A 14 20.900 25.353 17.981 1.00 0.00 S ATOM 0 H CYS A 14 18.726 27.382 16.395 1.00 0.00 H new ATOM 0 HA CYS A 14 21.584 27.971 16.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.793 25.597 15.877 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.533 25.522 15.682 1.00 0.00 H new ATOM 207 N ARG A 15 20.040 28.106 13.807 1.00 0.00 N ATOM 208 CA ARG A 15 20.192 28.283 12.348 1.00 0.00 C ATOM 209 C ARG A 15 20.704 29.651 11.919 1.00 0.00 C ATOM 210 O ARG A 15 21.348 29.770 10.878 1.00 0.00 O ATOM 211 CB ARG A 15 18.831 28.053 11.743 1.00 0.00 C ATOM 212 CG ARG A 15 18.609 26.555 11.488 1.00 0.00 C ATOM 213 CD ARG A 15 17.145 26.288 11.121 1.00 0.00 C ATOM 214 NE ARG A 15 16.912 24.886 10.739 1.00 0.00 N ATOM 215 CZ ARG A 15 17.264 24.292 9.616 1.00 0.00 C ATOM 216 NH1 ARG A 15 17.889 24.893 8.646 1.00 0.00 N ATOM 217 NH2 ARG A 15 16.991 23.031 9.477 1.00 0.00 N ATOM 0 H ARG A 15 19.091 28.269 14.143 1.00 0.00 H new ATOM 0 HA ARG A 15 20.948 27.576 12.005 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.059 28.434 12.412 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.743 28.605 10.807 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.260 26.216 10.682 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.878 25.984 12.377 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.508 26.542 11.968 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.855 26.940 10.297 1.00 0.00 H new ATOM 0 HE ARG A 15 16.422 24.308 11.421 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.134 25.880 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.134 24.378 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.516 22.526 10.226 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.251 22.544 8.619 1.00 0.00 H new ATOM 231 N SER A 16 20.512 30.641 12.785 1.00 0.00 N ATOM 232 CA SER A 16 21.204 31.942 12.794 1.00 0.00 C ATOM 233 C SER A 16 22.729 31.811 12.694 1.00 0.00 C ATOM 234 O SER A 16 23.432 32.778 12.410 1.00 0.00 O ATOM 235 CB SER A 16 20.854 32.623 14.125 1.00 0.00 C ATOM 236 OG SER A 16 19.451 32.803 14.210 1.00 0.00 O ATOM 0 H SER A 16 19.835 30.561 13.543 1.00 0.00 H new ATOM 0 HA SER A 16 20.880 32.515 11.925 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.204 32.016 14.960 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.360 33.586 14.197 1.00 0.00 H new ATOM 0 HG SER A 16 19.228 33.236 15.060 1.00 0.00 H new ATOM 242 N LEU A 17 23.242 30.604 12.958 1.00 0.00 N ATOM 243 CA LEU A 17 24.639 30.253 13.149 1.00 0.00 C ATOM 244 C LEU A 17 25.207 29.458 11.959 1.00 0.00 C ATOM 245 O LEU A 17 26.382 29.097 11.984 1.00 0.00 O ATOM 246 CB LEU A 17 24.751 29.445 14.459 1.00 0.00 C ATOM 247 CG LEU A 17 23.791 29.828 15.610 1.00 0.00 C ATOM 248 CD1 LEU A 17 24.032 28.887 16.791 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.082 31.239 16.115 1.00 0.00 C ATOM 0 H LEU A 17 22.636 29.788 13.049 1.00 0.00 H new ATOM 0 HA LEU A 17 25.233 31.165 13.212 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.591 28.393 14.222 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.773 29.537 14.827 1.00 0.00 H new ATOM 0 HG LEU A 17 22.771 29.763 15.232 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.360 29.149 17.608 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.844 27.859 16.481 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.065 28.981 17.127 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.394 31.485 16.924 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.107 31.290 16.482 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.953 31.951 15.300 1.00 0.00 H new ATOM 261 N GLY A 18 24.386 29.129 10.951 1.00 0.00 N ATOM 262 CA GLY A 18 24.767 28.199 9.871 1.00 0.00 C ATOM 263 C GLY A 18 24.802 26.726 10.305 1.00 0.00 C ATOM 264 O GLY A 18 25.534 25.916 9.732 1.00 0.00 O ATOM 0 H GLY A 18 23.440 29.498 10.859 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.064 28.308 9.045 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.750 28.480 9.492 1.00 0.00 H new ATOM 268 N LEU A 19 24.040 26.395 11.353 1.00 0.00 N ATOM 269 CA LEU A 19 23.954 25.077 11.980 1.00 0.00 C ATOM 270 C LEU A 19 22.513 24.525 11.935 1.00 0.00 C ATOM 271 O LEU A 19 21.562 25.238 11.611 1.00 0.00 O ATOM 272 CB LEU A 19 24.465 25.194 13.436 1.00 0.00 C ATOM 273 CG LEU A 19 25.873 25.788 13.622 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.229 25.828 15.107 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.965 24.978 12.919 1.00 0.00 C ATOM 0 H LEU A 19 23.435 27.078 11.809 1.00 0.00 H new ATOM 0 HA LEU A 19 24.575 24.370 11.429 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.759 25.806 13.998 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.452 24.200 13.884 1.00 0.00 H new ATOM 0 HG LEU A 19 25.837 26.785 13.182 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.227 26.249 15.231 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.505 26.446 15.638 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.209 24.817 15.513 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.933 25.449 13.088 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.980 23.964 13.318 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.761 24.944 11.849 1.00 0.00 H new ATOM 287 N LEU A 20 22.348 23.261 12.320 1.00 0.00 N ATOM 288 CA LEU A 20 21.090 22.706 12.824 1.00 0.00 C ATOM 289 C LEU A 20 20.943 23.015 14.320 1.00 0.00 C ATOM 290 O LEU A 20 21.950 23.264 14.972 1.00 0.00 O ATOM 291 CB LEU A 20 21.117 21.182 12.621 1.00 0.00 C ATOM 292 CG LEU A 20 19.757 20.484 12.752 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.829 20.918 11.617 1.00 0.00 C ATOM 294 CD2 LEU A 20 19.971 18.977 12.618 1.00 0.00 C ATOM 0 H LEU A 20 23.103 22.576 12.290 1.00 0.00 H new ATOM 0 HA LEU A 20 20.250 23.148 12.288 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.523 20.970 11.632 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.803 20.746 13.347 1.00 0.00 H new ATOM 0 HG LEU A 20 19.316 20.744 13.714 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.867 20.416 11.721 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.681 21.997 11.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.276 20.651 10.659 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.014 18.464 12.709 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.410 18.757 11.645 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.643 18.633 13.405 1.00 0.00 H new ATOM 306 N GLY A 21 19.744 22.888 14.894 1.00 0.00 N ATOM 307 CA GLY A 21 19.559 22.706 16.340 1.00 0.00 C ATOM 308 C GLY A 21 18.864 21.383 16.656 1.00 0.00 C ATOM 309 O GLY A 21 17.891 21.028 16.000 1.00 0.00 O ATOM 0 H GLY A 21 18.870 22.908 14.369 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.528 22.737 16.838 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.970 23.532 16.739 1.00 0.00 H new ATOM 313 N LYS A 22 19.349 20.661 17.671 1.00 0.00 N ATOM 314 CA LYS A 22 18.784 19.412 18.186 1.00 0.00 C ATOM 315 C LYS A 22 18.663 19.486 19.702 1.00 0.00 C ATOM 316 O LYS A 22 19.674 19.556 20.399 1.00 0.00 O ATOM 317 CB LYS A 22 19.641 18.211 17.767 1.00 0.00 C ATOM 318 CG LYS A 22 19.546 17.852 16.279 1.00 0.00 C ATOM 319 CD LYS A 22 20.046 16.414 16.091 1.00 0.00 C ATOM 320 CE LYS A 22 20.012 15.954 14.632 1.00 0.00 C ATOM 321 NZ LYS A 22 20.221 14.487 14.558 1.00 0.00 N ATOM 0 H LYS A 22 20.186 20.946 18.179 1.00 0.00 H new ATOM 0 HA LYS A 22 17.790 19.276 17.760 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.682 18.420 18.012 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.343 17.344 18.357 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.517 17.943 15.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.145 18.542 15.684 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.067 16.338 16.466 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.435 15.741 16.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.055 16.217 14.181 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.785 16.469 14.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.197 14.183 13.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.145 14.247 14.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.468 14.002 15.087 1.00 0.00 H new ATOM 335 N CYS A 23 17.436 19.429 20.212 1.00 0.00 N ATOM 336 CA CYS A 23 17.122 19.453 21.644 1.00 0.00 C ATOM 337 C CYS A 23 16.386 18.178 22.073 1.00 0.00 C ATOM 338 O CYS A 23 15.217 18.186 22.451 1.00 0.00 O ATOM 339 CB CYS A 23 16.399 20.755 21.980 1.00 0.00 C ATOM 340 SG CYS A 23 16.143 21.001 23.757 1.00 0.00 S ATOM 0 H CYS A 23 16.605 19.363 19.625 1.00 0.00 H new ATOM 0 HA CYS A 23 18.038 19.447 22.235 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.973 21.593 21.584 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.432 20.765 21.477 1.00 0.00 H new ATOM 0 HG CYS A 23 15.526 22.128 23.955 1.00 0.00 H new ATOM 345 N ILE A 24 17.094 17.061 21.927 1.00 0.00 N ATOM 346 CA ILE A 24 16.613 15.706 22.211 1.00 0.00 C ATOM 347 C ILE A 24 16.525 15.484 23.722 1.00 0.00 C ATOM 348 O ILE A 24 17.539 15.544 24.424 1.00 0.00 O ATOM 349 CB ILE A 24 17.545 14.666 21.553 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.818 15.032 20.072 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.919 13.266 21.687 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.641 14.001 19.299 1.00 0.00 C ATOM 0 H ILE A 24 18.058 17.073 21.594 1.00 0.00 H new ATOM 0 HA ILE A 24 15.614 15.585 21.791 1.00 0.00 H new ATOM 0 HB ILE A 24 18.508 14.666 22.064 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.863 15.169 19.564 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.337 15.990 20.039 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.574 12.529 21.223 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.790 13.025 22.742 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.949 13.252 21.190 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.781 14.342 18.273 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.613 13.879 19.777 1.00 0.00 H new ATOM 0 HD13 ILE A 24 18.116 13.046 19.295 1.00 0.00 H new ATOM 364 N GLY A 25 15.327 15.199 24.226 1.00 0.00 N ATOM 365 CA GLY A 25 15.043 15.231 25.658 1.00 0.00 C ATOM 366 C GLY A 25 14.876 16.672 26.140 1.00 0.00 C ATOM 367 O GLY A 25 13.876 17.305 25.818 1.00 0.00 O ATOM 0 H GLY A 25 14.525 14.939 23.652 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.136 14.664 25.867 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.853 14.750 26.206 1.00 0.00 H new ATOM 371 N GLU A 26 15.812 17.178 26.946 1.00 0.00 N ATOM 372 CA GLU A 26 15.601 18.390 27.766 1.00 0.00 C ATOM 373 C GLU A 26 16.717 19.451 27.654 1.00 0.00 C ATOM 374 O GLU A 26 16.703 20.433 28.398 1.00 0.00 O ATOM 375 CB GLU A 26 15.365 18.000 29.242 1.00 0.00 C ATOM 376 CG GLU A 26 14.395 16.831 29.508 1.00 0.00 C ATOM 377 CD GLU A 26 12.966 17.010 28.970 1.00 0.00 C ATOM 378 OE1 GLU A 26 12.573 18.078 28.477 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.180 16.020 29.061 1.00 0.00 O ATOM 0 H GLU A 26 16.739 16.766 27.054 1.00 0.00 H new ATOM 0 HA GLU A 26 14.712 18.870 27.357 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.329 17.749 29.685 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.991 18.878 29.769 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.817 15.927 29.070 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.340 16.668 30.584 1.00 0.00 H new ATOM 386 N GLU A 27 17.689 19.293 26.748 1.00 0.00 N ATOM 387 CA GLU A 27 18.799 20.250 26.577 1.00 0.00 C ATOM 388 C GLU A 27 19.281 20.304 25.117 1.00 0.00 C ATOM 389 O GLU A 27 19.360 19.272 24.444 1.00 0.00 O ATOM 390 CB GLU A 27 19.942 19.868 27.535 1.00 0.00 C ATOM 391 CG GLU A 27 21.111 20.867 27.523 1.00 0.00 C ATOM 392 CD GLU A 27 22.126 20.546 28.627 1.00 0.00 C ATOM 393 OE1 GLU A 27 22.684 19.421 28.631 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.356 21.403 29.522 1.00 0.00 O ATOM 0 H GLU A 27 17.732 18.498 26.110 1.00 0.00 H new ATOM 0 HA GLU A 27 18.446 21.252 26.822 1.00 0.00 H new ATOM 0 HB2 GLU A 27 19.547 19.795 28.548 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.316 18.880 27.266 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.605 20.841 26.552 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.729 21.879 27.659 1.00 0.00 H new ATOM 401 N CYS A 28 19.600 21.501 24.613 1.00 0.00 N ATOM 402 CA CYS A 28 19.917 21.700 23.196 1.00 0.00 C ATOM 403 C CYS A 28 21.420 21.651 22.857 1.00 0.00 C ATOM 404 O CYS A 28 22.288 21.964 23.680 1.00 0.00 O ATOM 405 CB CYS A 28 19.229 22.973 22.686 1.00 0.00 C ATOM 406 SG CYS A 28 19.077 23.045 20.876 1.00 0.00 S ATOM 0 H CYS A 28 19.645 22.353 25.172 1.00 0.00 H new ATOM 0 HA CYS A 28 19.515 20.841 22.658 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.235 23.041 23.128 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.791 23.842 23.030 1.00 0.00 H new ATOM 411 N LYS A 29 21.700 21.285 21.601 1.00 0.00 N ATOM 412 CA LYS A 29 22.978 21.387 20.885 1.00 0.00 C ATOM 413 C LYS A 29 22.715 21.976 19.491 1.00 0.00 C ATOM 414 O LYS A 29 21.706 21.619 18.881 1.00 0.00 O ATOM 415 CB LYS A 29 23.584 19.976 20.753 1.00 0.00 C ATOM 416 CG LYS A 29 25.072 19.997 20.355 1.00 0.00 C ATOM 417 CD LYS A 29 25.493 18.760 19.548 1.00 0.00 C ATOM 418 CE LYS A 29 25.253 17.433 20.275 1.00 0.00 C ATOM 419 NZ LYS A 29 26.205 17.235 21.389 1.00 0.00 N ATOM 0 H LYS A 29 20.978 20.875 21.009 1.00 0.00 H new ATOM 0 HA LYS A 29 23.672 22.031 21.426 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.474 19.449 21.701 1.00 0.00 H new ATOM 0 HB3 LYS A 29 23.022 19.413 20.008 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.273 20.893 19.768 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.683 20.062 21.255 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.946 18.750 18.605 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.552 18.842 19.302 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.234 17.409 20.660 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.346 16.609 19.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.010 16.326 21.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.177 17.232 21.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.099 18.007 22.078 1.00 0.00 H new ATOM 433 N CYS A 30 23.615 22.794 18.945 1.00 0.00 N ATOM 434 CA CYS A 30 23.618 23.134 17.514 1.00 0.00 C ATOM 435 C CYS A 30 24.713 22.343 16.787 1.00 0.00 C ATOM 436 O CYS A 30 25.742 21.983 17.364 1.00 0.00 O ATOM 437 CB CYS A 30 23.742 24.650 17.272 1.00 0.00 C ATOM 438 SG CYS A 30 22.839 25.751 18.400 1.00 0.00 S ATOM 0 H CYS A 30 24.362 23.241 19.477 1.00 0.00 H new ATOM 0 HA CYS A 30 22.653 22.845 17.098 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.799 24.913 17.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.405 24.858 16.256 1.00 0.00 H new ATOM 443 N VAL A 31 24.471 22.030 15.516 1.00 0.00 N ATOM 444 CA VAL A 31 25.147 20.932 14.806 1.00 0.00 C ATOM 445 C VAL A 31 25.621 21.364 13.415 1.00 0.00 C ATOM 446 O VAL A 31 24.847 22.041 12.742 1.00 0.00 O ATOM 447 CB VAL A 31 24.209 19.705 14.669 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.070 18.444 14.797 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.111 19.586 15.742 1.00 0.00 C ATOM 0 H VAL A 31 23.795 22.532 14.940 1.00 0.00 H new ATOM 0 HA VAL A 31 26.019 20.659 15.400 1.00 0.00 H new ATOM 0 HB VAL A 31 23.707 19.825 13.709 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.438 17.561 14.705 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.822 18.436 14.008 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.563 18.437 15.769 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.513 18.695 15.553 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.572 19.512 16.727 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.471 20.467 15.706 1.00 0.00 H new ATOM 459 N PRO A 32 26.803 20.945 12.910 1.00 0.00 N ATOM 460 CA PRO A 32 27.270 21.206 11.534 1.00 0.00 C ATOM 461 C PRO A 32 26.459 20.537 10.390 1.00 0.00 C ATOM 462 O PRO A 32 27.027 20.142 9.366 1.00 0.00 O ATOM 463 CB PRO A 32 28.754 20.812 11.517 1.00 0.00 C ATOM 464 CG PRO A 32 29.178 20.961 12.975 1.00 0.00 C ATOM 465 CD PRO A 32 27.932 20.483 13.713 1.00 0.00 C ATOM 0 HA PRO A 32 27.114 22.261 11.309 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.894 19.792 11.160 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.334 21.461 10.862 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.051 20.353 13.211 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.430 21.992 13.224 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.926 19.397 13.811 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.891 20.894 14.722 1.00 0.00 H new ATOM 473 N TYR A 33 25.137 20.432 10.553 1.00 0.00 N ATOM 474 CA TYR A 33 24.149 19.818 9.648 1.00 0.00 C ATOM 475 C TYR A 33 24.419 18.334 9.363 1.00 0.00 C ATOM 476 O TYR A 33 24.423 17.554 10.340 1.00 0.00 O ATOM 477 CB TYR A 33 23.959 20.753 8.433 1.00 0.00 C ATOM 478 CG TYR A 33 22.536 21.143 8.098 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.796 21.873 9.039 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.986 20.869 6.830 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.511 22.348 8.711 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.688 21.321 6.508 1.00 0.00 C ATOM 483 CZ TYR A 33 19.947 22.074 7.445 1.00 0.00 C ATOM 484 OH TYR A 33 18.706 22.534 7.135 1.00 0.00 O ATOM 485 OXT TYR A 33 24.584 17.904 8.194 1.00 0.00 O ATOM 0 H TYR A 33 24.688 20.804 11.390 1.00 0.00 H new ATOM 0 HA TYR A 33 23.174 19.744 10.131 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.530 21.664 8.611 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.395 20.270 7.559 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.211 22.071 10.016 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.559 20.312 6.103 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.953 22.926 9.433 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.261 21.090 5.543 1.00 0.00 H new ATOM 0 HH TYR A 33 18.472 22.256 6.225 1.00 0.00 H new