USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 LYS NZ :NH3+ -156:sc= -0.0933 (180deg=-0.498) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 167:sc= 0.505 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0936 X(o=-0.094,f=-0.29) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 1.17 K(o=1.2,f=-0.16) USER MOD Single : A 32 THR OG1 : rot -66:sc= -0.301 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 11.223 -5.197 -8.288 1.00 0.00 N ATOM 49 CA LYS A 4 10.110 -4.609 -7.532 1.00 0.00 C ATOM 50 C LYS A 4 10.282 -3.088 -7.283 1.00 0.00 C ATOM 51 O LYS A 4 11.374 -2.552 -7.447 1.00 0.00 O ATOM 52 CB LYS A 4 9.846 -5.448 -6.261 1.00 0.00 C ATOM 53 CG LYS A 4 10.774 -5.135 -5.076 1.00 0.00 C ATOM 54 CD LYS A 4 10.051 -5.090 -3.735 1.00 0.00 C ATOM 55 CE LYS A 4 11.037 -5.298 -2.580 1.00 0.00 C ATOM 56 NZ LYS A 4 11.605 -6.667 -2.574 1.00 0.00 N ATOM 0 HA LYS A 4 9.206 -4.658 -8.138 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.814 -5.291 -5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.945 -6.504 -6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.560 -5.889 -5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.262 -4.176 -5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.546 -4.131 -3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.281 -5.861 -3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.845 -4.571 -2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.530 -5.112 -1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.921 -6.907 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.878 -7.346 -2.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.414 -6.710 -3.226 1.00 0.00 H new ATOM 70 N PRO A 5 9.218 -2.369 -6.885 1.00 0.00 N ATOM 71 CA PRO A 5 9.280 -0.948 -6.582 1.00 0.00 C ATOM 72 C PRO A 5 9.990 -0.779 -5.247 1.00 0.00 C ATOM 73 O PRO A 5 9.551 -1.336 -4.236 1.00 0.00 O ATOM 74 CB PRO A 5 7.827 -0.463 -6.547 1.00 0.00 C ATOM 75 CG PRO A 5 7.020 -1.705 -6.207 1.00 0.00 C ATOM 76 CD PRO A 5 7.846 -2.814 -6.838 1.00 0.00 C ATOM 0 HA PRO A 5 9.836 -0.365 -7.316 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.687 0.318 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.525 -0.044 -7.507 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.915 -1.839 -5.130 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.013 -1.662 -6.623 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.762 -3.732 -6.256 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.482 -3.038 -7.841 1.00 0.00 H new ATOM 84 N GLU A 6 11.119 -0.067 -5.256 1.00 0.00 N ATOM 85 CA GLU A 6 11.894 0.102 -4.036 1.00 0.00 C ATOM 86 C GLU A 6 11.068 0.801 -2.943 1.00 0.00 C ATOM 87 O GLU A 6 10.293 1.706 -3.243 1.00 0.00 O ATOM 88 CB GLU A 6 13.163 0.948 -4.297 1.00 0.00 C ATOM 89 CG GLU A 6 14.415 0.155 -4.698 1.00 0.00 C ATOM 90 CD GLU A 6 15.000 -0.688 -3.545 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.119 -0.168 -2.407 1.00 0.00 O ATOM 92 OE2 GLU A 6 15.316 -1.873 -3.794 1.00 0.00 O ATOM 0 H GLU A 6 11.507 0.392 -6.080 1.00 0.00 H new ATOM 0 HA GLU A 6 12.175 -0.897 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.943 1.668 -5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.389 1.519 -3.397 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.168 -0.503 -5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 6 15.177 0.848 -5.055 1.00 0.00 H new ATOM 99 N ALA A 7 11.247 0.426 -1.671 1.00 0.00 N ATOM 100 CA ALA A 7 10.448 0.970 -0.566 1.00 0.00 C ATOM 101 C ALA A 7 10.466 2.486 -0.491 1.00 0.00 C ATOM 102 O ALA A 7 11.509 3.099 -0.745 1.00 0.00 O ATOM 103 CB ALA A 7 10.921 0.355 0.758 1.00 0.00 C ATOM 0 H ALA A 7 11.945 -0.258 -1.380 1.00 0.00 H new ATOM 0 HA ALA A 7 9.410 0.697 -0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.328 0.758 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.799 -0.728 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.972 0.597 0.916 1.00 0.00 H new ATOM 109 N PRO A 8 9.315 3.110 -0.159 1.00 0.00 N ATOM 110 CA PRO A 8 9.242 4.523 -0.304 1.00 0.00 C ATOM 111 C PRO A 8 9.998 5.177 0.851 1.00 0.00 C ATOM 112 O PRO A 8 10.398 4.541 1.830 1.00 0.00 O ATOM 113 CB PRO A 8 7.767 4.906 -0.271 1.00 0.00 C ATOM 114 CG PRO A 8 7.257 3.909 0.733 1.00 0.00 C ATOM 115 CD PRO A 8 8.009 2.648 0.288 1.00 0.00 C ATOM 0 HA PRO A 8 9.690 4.857 -1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.612 5.936 0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.287 4.799 -1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.497 4.194 1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.175 3.786 0.681 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.104 1.938 1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.478 2.137 -0.515 1.00 0.00 H new ATOM 123 N GLY A 9 10.127 6.489 0.771 1.00 0.00 N ATOM 124 CA GLY A 9 10.848 7.262 1.758 1.00 0.00 C ATOM 125 C GLY A 9 11.300 8.540 1.095 1.00 0.00 C ATOM 126 O GLY A 9 10.496 9.147 0.401 1.00 0.00 O ATOM 0 H GLY A 9 9.732 7.048 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.210 7.480 2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.704 6.701 2.133 1.00 0.00 H new ATOM 130 N GLU A 10 12.556 8.945 1.299 1.00 0.00 N ATOM 131 CA GLU A 10 13.079 10.210 0.757 1.00 0.00 C ATOM 132 C GLU A 10 12.105 11.389 0.993 1.00 0.00 C ATOM 133 O GLU A 10 11.825 12.171 0.088 1.00 0.00 O ATOM 134 CB GLU A 10 13.439 10.026 -0.736 1.00 0.00 C ATOM 135 CG GLU A 10 14.599 9.047 -1.004 1.00 0.00 C ATOM 136 CD GLU A 10 15.984 9.550 -0.550 1.00 0.00 C ATOM 137 OE1 GLU A 10 16.062 10.650 0.042 1.00 0.00 O ATOM 138 OE2 GLU A 10 16.974 8.827 -0.811 1.00 0.00 O ATOM 0 H GLU A 10 13.238 8.413 1.840 1.00 0.00 H new ATOM 0 HA GLU A 10 13.990 10.472 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.555 9.675 -1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.698 10.998 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.386 8.105 -0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.637 8.834 -2.072 1.00 0.00 H new ATOM 145 N ASP A 11 11.545 11.481 2.212 1.00 0.00 N ATOM 146 CA ASP A 11 10.518 12.462 2.592 1.00 0.00 C ATOM 147 C ASP A 11 9.247 12.398 1.687 1.00 0.00 C ATOM 148 O ASP A 11 8.689 13.424 1.294 1.00 0.00 O ATOM 149 CB ASP A 11 11.192 13.853 2.753 1.00 0.00 C ATOM 150 CG ASP A 11 12.001 14.021 4.052 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.277 12.994 4.715 1.00 0.00 O ATOM 152 OD2 ASP A 11 12.328 15.190 4.368 1.00 0.00 O ATOM 0 H ASP A 11 11.802 10.859 2.978 1.00 0.00 H new ATOM 0 HA ASP A 11 10.096 12.214 3.566 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.853 14.024 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.421 14.623 2.717 1.00 0.00 H new ATOM 157 N ALA A 12 8.757 11.178 1.373 1.00 0.00 N ATOM 158 CA ALA A 12 7.535 10.898 0.590 1.00 0.00 C ATOM 159 C ALA A 12 6.240 11.199 1.401 1.00 0.00 C ATOM 160 O ALA A 12 6.158 10.926 2.599 1.00 0.00 O ATOM 161 CB ALA A 12 7.584 9.457 -0.056 1.00 0.00 C ATOM 0 H ALA A 12 9.225 10.323 1.673 1.00 0.00 H new ATOM 0 HA ALA A 12 7.501 11.591 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.671 9.282 -0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.445 9.385 -0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.670 8.708 0.731 1.00 0.00 H new ATOM 167 N SER A 13 5.208 11.770 0.748 1.00 0.00 N ATOM 168 CA SER A 13 3.917 12.142 1.369 1.00 0.00 C ATOM 169 C SER A 13 3.032 10.988 1.799 1.00 0.00 C ATOM 170 O SER A 13 2.996 9.975 1.112 1.00 0.00 O ATOM 171 CB SER A 13 3.089 13.036 0.420 1.00 0.00 C ATOM 172 OG SER A 13 2.282 12.255 -0.445 1.00 0.00 O ATOM 0 H SER A 13 5.248 11.991 -0.247 1.00 0.00 H new ATOM 0 HA SER A 13 4.216 12.666 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.458 13.705 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.758 13.663 -0.170 1.00 0.00 H new ATOM 0 HG SER A 13 1.767 12.845 -1.034 1.00 0.00 H new ATOM 178 N PRO A 14 2.234 11.186 2.865 1.00 0.00 N ATOM 179 CA PRO A 14 1.710 10.104 3.656 1.00 0.00 C ATOM 180 C PRO A 14 0.653 9.305 2.894 1.00 0.00 C ATOM 181 O PRO A 14 0.579 8.080 2.987 1.00 0.00 O ATOM 182 CB PRO A 14 1.103 10.716 4.939 1.00 0.00 C ATOM 183 CG PRO A 14 0.984 12.190 4.584 1.00 0.00 C ATOM 184 CD PRO A 14 2.259 12.294 3.761 1.00 0.00 C ATOM 0 HA PRO A 14 2.512 9.407 3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.134 10.278 5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.745 10.559 5.805 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.085 12.422 4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.983 12.842 5.457 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.297 13.237 3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.141 12.260 4.400 1.00 0.00 H new ATOM 192 N GLU A 15 -0.150 10.036 2.117 1.00 0.00 N ATOM 193 CA GLU A 15 -1.161 9.509 1.213 1.00 0.00 C ATOM 194 C GLU A 15 -0.516 8.618 0.139 1.00 0.00 C ATOM 195 O GLU A 15 -0.897 7.457 -0.022 1.00 0.00 O ATOM 196 CB GLU A 15 -1.898 10.698 0.571 1.00 0.00 C ATOM 197 CG GLU A 15 -3.284 10.309 0.034 1.00 0.00 C ATOM 198 CD GLU A 15 -4.412 10.381 1.077 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.114 10.605 2.270 1.00 0.00 O ATOM 200 OE2 GLU A 15 -5.591 10.288 0.648 1.00 0.00 O ATOM 0 H GLU A 15 -0.107 11.055 2.104 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.869 8.890 1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.007 11.494 1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.295 11.098 -0.244 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.534 10.965 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.235 9.294 -0.362 1.00 0.00 H new ATOM 207 N GLU A 16 0.500 9.153 -0.557 1.00 0.00 N ATOM 208 CA GLU A 16 1.291 8.425 -1.553 1.00 0.00 C ATOM 209 C GLU A 16 1.907 7.175 -0.921 1.00 0.00 C ATOM 210 O GLU A 16 1.774 6.076 -1.455 1.00 0.00 O ATOM 211 CB GLU A 16 2.387 9.339 -2.136 1.00 0.00 C ATOM 212 CG GLU A 16 2.941 8.830 -3.472 1.00 0.00 C ATOM 213 CD GLU A 16 1.981 9.119 -4.626 1.00 0.00 C ATOM 214 OE1 GLU A 16 1.088 8.272 -4.857 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.180 10.175 -5.272 1.00 0.00 O ATOM 0 H GLU A 16 0.797 10.121 -0.439 1.00 0.00 H new ATOM 0 HA GLU A 16 0.637 8.114 -2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.981 10.341 -2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.203 9.422 -1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.903 9.302 -3.671 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.120 7.757 -3.407 1.00 0.00 H new ATOM 222 N LEU A 17 2.508 7.354 0.261 1.00 0.00 N ATOM 223 CA LEU A 17 3.084 6.338 1.129 1.00 0.00 C ATOM 224 C LEU A 17 2.141 5.135 1.294 1.00 0.00 C ATOM 225 O LEU A 17 2.557 4.012 1.023 1.00 0.00 O ATOM 226 CB LEU A 17 3.482 7.012 2.471 1.00 0.00 C ATOM 227 CG LEU A 17 4.977 7.126 2.746 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.714 5.818 2.995 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.636 7.832 1.592 1.00 0.00 C ATOM 0 H LEU A 17 2.608 8.287 0.660 1.00 0.00 H new ATOM 0 HA LEU A 17 3.985 5.920 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.052 8.013 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.025 6.451 3.286 1.00 0.00 H new ATOM 0 HG LEU A 17 5.047 7.681 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.769 6.024 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.285 5.318 3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.617 5.174 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.706 7.918 1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.474 7.263 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.206 8.828 1.481 1.00 0.00 H new ATOM 241 N SER A 18 0.877 5.368 1.672 1.00 0.00 N ATOM 242 CA SER A 18 -0.162 4.333 1.810 1.00 0.00 C ATOM 243 C SER A 18 -0.360 3.513 0.529 1.00 0.00 C ATOM 244 O SER A 18 -0.163 2.294 0.534 1.00 0.00 O ATOM 245 CB SER A 18 -1.482 4.982 2.252 1.00 0.00 C ATOM 246 OG SER A 18 -2.524 4.028 2.358 1.00 0.00 O ATOM 0 H SER A 18 0.538 6.304 1.896 1.00 0.00 H new ATOM 0 HA SER A 18 0.175 3.631 2.572 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.341 5.476 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.766 5.753 1.536 1.00 0.00 H new ATOM 0 HG SER A 18 -3.349 4.475 2.643 1.00 0.00 H new ATOM 252 N ARG A 19 -0.772 4.171 -0.568 1.00 0.00 N ATOM 253 CA ARG A 19 -1.006 3.518 -1.868 1.00 0.00 C ATOM 254 C ARG A 19 0.235 2.749 -2.319 1.00 0.00 C ATOM 255 O ARG A 19 0.148 1.581 -2.694 1.00 0.00 O ATOM 256 CB ARG A 19 -1.408 4.580 -2.904 1.00 0.00 C ATOM 257 CG ARG A 19 -1.697 3.984 -4.294 1.00 0.00 C ATOM 258 CD ARG A 19 -1.813 5.111 -5.324 1.00 0.00 C ATOM 259 NE ARG A 19 -2.329 4.616 -6.613 1.00 0.00 N ATOM 260 CZ ARG A 19 -2.828 5.362 -7.591 1.00 0.00 C ATOM 261 NH1 ARG A 19 -2.829 6.673 -7.524 1.00 0.00 N ATOM 262 NH2 ARG A 19 -3.348 4.794 -8.655 1.00 0.00 N ATOM 0 H ARG A 19 -0.953 5.175 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.817 2.797 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.293 5.108 -2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.610 5.317 -2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.899 3.298 -4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.621 3.406 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.474 5.888 -4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.836 5.569 -5.474 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.300 3.608 -6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.440 7.142 -6.706 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.219 7.222 -8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.369 3.777 -8.731 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.731 5.370 -9.405 1.00 0.00 H new ATOM 276 N TYR A 20 1.389 3.415 -2.272 1.00 0.00 N ATOM 277 CA TYR A 20 2.674 2.859 -2.655 1.00 0.00 C ATOM 278 C TYR A 20 3.034 1.604 -1.846 1.00 0.00 C ATOM 279 O TYR A 20 3.407 0.583 -2.426 1.00 0.00 O ATOM 280 CB TYR A 20 3.733 3.955 -2.523 1.00 0.00 C ATOM 281 CG TYR A 20 4.991 3.562 -3.268 1.00 0.00 C ATOM 282 CD1 TYR A 20 5.134 3.882 -4.633 1.00 0.00 C ATOM 283 CD2 TYR A 20 5.970 2.796 -2.624 1.00 0.00 C ATOM 284 CE1 TYR A 20 6.302 3.514 -5.326 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.146 2.432 -3.308 1.00 0.00 C ATOM 286 CZ TYR A 20 7.327 2.821 -4.653 1.00 0.00 C ATOM 287 OH TYR A 20 8.470 2.528 -5.324 1.00 0.00 O ATOM 0 H TYR A 20 1.450 4.383 -1.957 1.00 0.00 H new ATOM 0 HA TYR A 20 2.625 2.525 -3.691 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.346 4.894 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.963 4.123 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.346 4.411 -5.148 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.823 2.484 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.412 3.762 -6.371 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.908 1.856 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 20 9.157 2.236 -4.689 1.00 0.00 H new ATOM 297 N TYR A 21 2.881 1.651 -0.516 1.00 0.00 N ATOM 298 CA TYR A 21 3.090 0.496 0.358 1.00 0.00 C ATOM 299 C TYR A 21 2.216 -0.700 -0.010 1.00 0.00 C ATOM 300 O TYR A 21 2.713 -1.828 -0.034 1.00 0.00 O ATOM 301 CB TYR A 21 2.826 0.862 1.826 1.00 0.00 C ATOM 302 CG TYR A 21 4.058 1.249 2.612 1.00 0.00 C ATOM 303 CD1 TYR A 21 5.178 0.393 2.623 1.00 0.00 C ATOM 304 CD2 TYR A 21 4.057 2.415 3.400 1.00 0.00 C ATOM 305 CE1 TYR A 21 6.312 0.725 3.383 1.00 0.00 C ATOM 306 CE2 TYR A 21 5.176 2.728 4.192 1.00 0.00 C ATOM 307 CZ TYR A 21 6.318 1.898 4.165 1.00 0.00 C ATOM 308 OH TYR A 21 7.423 2.215 4.893 1.00 0.00 O ATOM 0 H TYR A 21 2.607 2.497 -0.017 1.00 0.00 H new ATOM 0 HA TYR A 21 4.133 0.209 0.220 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.117 1.689 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.350 0.014 2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.164 -0.520 2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.197 3.069 3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.179 0.082 3.368 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.162 3.605 4.822 1.00 0.00 H new ATOM 0 HH TYR A 21 7.267 3.054 5.376 1.00 0.00 H new ATOM 318 N ALA A 22 0.934 -0.473 -0.315 1.00 0.00 N ATOM 319 CA ALA A 22 0.064 -1.551 -0.774 1.00 0.00 C ATOM 320 C ALA A 22 0.665 -2.256 -2.007 1.00 0.00 C ATOM 321 O ALA A 22 0.716 -3.485 -2.038 1.00 0.00 O ATOM 322 CB ALA A 22 -1.344 -1.003 -1.029 1.00 0.00 C ATOM 0 H ALA A 22 0.483 0.440 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.016 -2.312 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.992 -1.810 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.744 -0.584 -0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.299 -0.225 -1.791 1.00 0.00 H new ATOM 328 N SER A 23 1.198 -1.492 -2.976 1.00 0.00 N ATOM 329 CA SER A 23 1.846 -2.025 -4.186 1.00 0.00 C ATOM 330 C SER A 23 3.027 -2.960 -3.885 1.00 0.00 C ATOM 331 O SER A 23 3.176 -3.976 -4.565 1.00 0.00 O ATOM 332 CB SER A 23 2.338 -0.913 -5.118 1.00 0.00 C ATOM 333 OG SER A 23 1.327 0.036 -5.402 1.00 0.00 O ATOM 0 H SER A 23 1.190 -0.473 -2.940 1.00 0.00 H new ATOM 0 HA SER A 23 1.063 -2.602 -4.679 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.189 -0.408 -4.660 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.692 -1.353 -6.050 1.00 0.00 H new ATOM 0 HG SER A 23 1.685 0.727 -5.998 1.00 0.00 H new ATOM 339 N LEU A 24 3.845 -2.648 -2.864 1.00 0.00 N ATOM 340 CA LEU A 24 4.986 -3.469 -2.433 1.00 0.00 C ATOM 341 C LEU A 24 4.544 -4.907 -2.125 1.00 0.00 C ATOM 342 O LEU A 24 5.000 -5.860 -2.763 1.00 0.00 O ATOM 343 CB LEU A 24 5.683 -2.799 -1.225 1.00 0.00 C ATOM 344 CG LEU A 24 6.799 -3.627 -0.562 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.873 -4.017 -1.568 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.468 -2.842 0.569 1.00 0.00 C ATOM 0 H LEU A 24 3.728 -1.802 -2.306 1.00 0.00 H new ATOM 0 HA LEU A 24 5.710 -3.534 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.105 -1.849 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.928 -2.571 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 24 6.327 -4.525 -0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.646 -4.601 -1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.427 -4.613 -2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.317 -3.117 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.252 -3.450 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.904 -1.927 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.725 -2.589 1.325 1.00 0.00 H new ATOM 358 N ARG A 25 3.643 -5.055 -1.145 1.00 0.00 N ATOM 359 CA ARG A 25 3.081 -6.350 -0.741 1.00 0.00 C ATOM 360 C ARG A 25 2.222 -6.974 -1.840 1.00 0.00 C ATOM 361 O ARG A 25 2.241 -8.193 -1.984 1.00 0.00 O ATOM 362 CB ARG A 25 2.264 -6.193 0.551 1.00 0.00 C ATOM 363 CG ARG A 25 3.147 -5.916 1.778 1.00 0.00 C ATOM 364 CD ARG A 25 3.703 -7.205 2.410 1.00 0.00 C ATOM 365 NE ARG A 25 2.748 -7.812 3.359 1.00 0.00 N ATOM 366 CZ ARG A 25 2.491 -7.394 4.594 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.115 -6.361 5.117 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.590 -8.008 5.326 1.00 0.00 N ATOM 0 H ARG A 25 3.280 -4.270 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 25 3.916 -7.026 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.551 -5.377 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.684 -7.100 0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.976 -5.272 1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.567 -5.371 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.938 -7.922 1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.636 -6.982 2.927 1.00 0.00 H new ATOM 0 HE ARG A 25 2.236 -8.632 3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.816 -5.859 4.572 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.898 -6.062 6.068 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.085 -8.809 4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.396 -7.684 6.273 1.00 0.00 H new ATOM 382 N HIS A 26 1.514 -6.162 -2.633 1.00 0.00 N ATOM 383 CA HIS A 26 0.768 -6.633 -3.799 1.00 0.00 C ATOM 384 C HIS A 26 1.666 -7.370 -4.787 1.00 0.00 C ATOM 385 O HIS A 26 1.427 -8.551 -5.025 1.00 0.00 O ATOM 386 CB HIS A 26 0.032 -5.486 -4.499 1.00 0.00 C ATOM 387 CG HIS A 26 -1.333 -5.202 -3.931 1.00 0.00 C ATOM 388 ND1 HIS A 26 -2.278 -6.149 -3.613 1.00 0.00 N ATOM 389 CD2 HIS A 26 -1.887 -3.969 -3.714 1.00 0.00 C ATOM 390 CE1 HIS A 26 -3.376 -5.498 -3.194 1.00 0.00 C ATOM 391 NE2 HIS A 26 -3.184 -4.172 -3.230 1.00 0.00 N ATOM 0 H HIS A 26 1.444 -5.156 -2.481 1.00 0.00 H new ATOM 0 HA HIS A 26 0.024 -7.339 -3.430 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.638 -4.583 -4.431 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.068 -5.724 -5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.410 -3.015 -3.885 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.289 -5.978 -2.872 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.853 -3.452 -2.958 1.00 0.00 H new ATOM 399 N TYR A 27 2.695 -6.723 -5.347 1.00 0.00 N ATOM 400 CA TYR A 27 3.612 -7.386 -6.281 1.00 0.00 C ATOM 401 C TYR A 27 4.248 -8.642 -5.668 1.00 0.00 C ATOM 402 O TYR A 27 4.419 -9.641 -6.369 1.00 0.00 O ATOM 403 CB TYR A 27 4.688 -6.400 -6.749 1.00 0.00 C ATOM 404 CG TYR A 27 5.801 -7.063 -7.542 1.00 0.00 C ATOM 405 CD1 TYR A 27 5.685 -7.247 -8.935 1.00 0.00 C ATOM 406 CD2 TYR A 27 6.923 -7.572 -6.859 1.00 0.00 C ATOM 407 CE1 TYR A 27 6.704 -7.912 -9.648 1.00 0.00 C ATOM 408 CE2 TYR A 27 7.924 -8.264 -7.559 1.00 0.00 C ATOM 409 CZ TYR A 27 7.827 -8.421 -8.955 1.00 0.00 C ATOM 410 OH TYR A 27 8.845 -9.033 -9.616 1.00 0.00 O ATOM 0 H TYR A 27 2.913 -5.742 -5.170 1.00 0.00 H new ATOM 0 HA TYR A 27 3.032 -7.713 -7.144 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.223 -5.629 -7.363 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.117 -5.901 -5.880 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.814 -6.878 -9.457 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.014 -7.429 -5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.627 -8.032 -10.719 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.769 -8.676 -7.027 1.00 0.00 H new ATOM 0 HH TYR A 27 9.529 -9.316 -8.974 1.00 0.00 H new ATOM 420 N LEU A 28 4.534 -8.622 -4.356 1.00 0.00 N ATOM 421 CA LEU A 28 5.095 -9.759 -3.629 1.00 0.00 C ATOM 422 C LEU A 28 4.303 -11.060 -3.869 1.00 0.00 C ATOM 423 O LEU A 28 4.926 -12.117 -3.950 1.00 0.00 O ATOM 424 CB LEU A 28 5.184 -9.435 -2.123 1.00 0.00 C ATOM 425 CG LEU A 28 6.473 -9.879 -1.403 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.239 -9.849 0.111 1.00 0.00 C ATOM 427 CD2 LEU A 28 6.963 -11.280 -1.768 1.00 0.00 C ATOM 0 H LEU A 28 4.378 -7.803 -3.768 1.00 0.00 H new ATOM 0 HA LEU A 28 6.100 -9.931 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.076 -8.358 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.335 -9.900 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 28 7.242 -9.178 -1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.147 -10.162 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.978 -8.836 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.425 -10.527 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.874 -11.503 -1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.195 -12.011 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.170 -11.326 -2.837 1.00 0.00 H new ATOM 439 N ASN A 29 2.974 -10.987 -4.078 1.00 0.00 N ATOM 440 CA ASN A 29 2.129 -12.146 -4.406 1.00 0.00 C ATOM 441 C ASN A 29 2.693 -12.999 -5.561 1.00 0.00 C ATOM 442 O ASN A 29 2.563 -14.221 -5.562 1.00 0.00 O ATOM 443 CB ASN A 29 0.666 -11.717 -4.657 1.00 0.00 C ATOM 444 CG ASN A 29 0.295 -11.588 -6.133 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.109 -12.542 -6.778 1.00 0.00 O ATOM 446 ND2 ASN A 29 0.433 -10.417 -6.711 1.00 0.00 N ATOM 0 H ASN A 29 2.454 -10.111 -4.023 1.00 0.00 H new ATOM 0 HA ASN A 29 2.138 -12.797 -3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.001 -12.443 -4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.490 -10.760 -4.165 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.203 -10.305 -7.698 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.771 -9.619 -6.173 1.00 0.00 H new ATOM 453 N LEU A 30 3.369 -12.360 -6.526 1.00 0.00 N ATOM 454 CA LEU A 30 3.984 -13.025 -7.670 1.00 0.00 C ATOM 455 C LEU A 30 5.083 -14.011 -7.243 1.00 0.00 C ATOM 456 O LEU A 30 5.221 -15.083 -7.833 1.00 0.00 O ATOM 457 CB LEU A 30 4.569 -11.942 -8.588 1.00 0.00 C ATOM 458 CG LEU A 30 4.844 -12.456 -10.011 1.00 0.00 C ATOM 459 CD1 LEU A 30 3.581 -12.343 -10.873 1.00 0.00 C ATOM 460 CD2 LEU A 30 5.987 -11.658 -10.638 1.00 0.00 C ATOM 0 H LEU A 30 3.503 -11.349 -6.528 1.00 0.00 H new ATOM 0 HA LEU A 30 3.226 -13.609 -8.192 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.878 -11.101 -8.637 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.497 -11.567 -8.156 1.00 0.00 H new ATOM 0 HG LEU A 30 5.132 -13.506 -9.958 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.792 -12.711 -11.877 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.783 -12.938 -10.429 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.269 -11.300 -10.927 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.178 -12.026 -11.646 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.713 -10.604 -10.683 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.886 -11.774 -10.033 1.00 0.00 H new ATOM 472 N VAL A 31 5.849 -13.646 -6.206 1.00 0.00 N ATOM 473 CA VAL A 31 6.928 -14.460 -5.633 1.00 0.00 C ATOM 474 C VAL A 31 6.390 -15.472 -4.598 1.00 0.00 C ATOM 475 O VAL A 31 7.141 -16.315 -4.111 1.00 0.00 O ATOM 476 CB VAL A 31 8.048 -13.562 -5.037 1.00 0.00 C ATOM 477 CG1 VAL A 31 9.355 -14.355 -4.835 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.338 -12.315 -5.902 1.00 0.00 C ATOM 0 H VAL A 31 5.731 -12.752 -5.730 1.00 0.00 H new ATOM 0 HA VAL A 31 7.370 -15.042 -6.442 1.00 0.00 H new ATOM 0 HB VAL A 31 7.674 -13.223 -4.071 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.118 -13.698 -4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.175 -15.184 -4.151 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.697 -14.744 -5.794 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.128 -11.725 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.656 -12.628 -6.897 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.435 -11.711 -5.983 1.00 0.00 H new ATOM 488 N THR A 32 5.086 -15.430 -4.272 1.00 0.00 N ATOM 489 CA THR A 32 4.450 -16.234 -3.215 1.00 0.00 C ATOM 490 C THR A 32 3.179 -16.942 -3.715 1.00 0.00 C ATOM 491 O THR A 32 2.050 -16.549 -3.424 1.00 0.00 O ATOM 492 CB THR A 32 4.178 -15.391 -1.949 1.00 0.00 C ATOM 493 OG1 THR A 32 3.418 -14.244 -2.235 1.00 0.00 O ATOM 494 CG2 THR A 32 5.450 -14.915 -1.236 1.00 0.00 C ATOM 0 H THR A 32 4.427 -14.817 -4.752 1.00 0.00 H new ATOM 0 HA THR A 32 5.157 -17.016 -2.938 1.00 0.00 H new ATOM 0 HB THR A 32 3.634 -16.072 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.941 -13.637 -2.799 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.177 -14.330 -0.358 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.039 -15.779 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.038 -14.297 -1.915 1.00 0.00 H new