USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 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= 0.113 K(o=0.11,f=-4.6!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 94:sc= 0.0238 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.805 USER MOD Single : A 29 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0266) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 11.563 23.133 22.746 1.00 0.00 N ATOM 62 CA ASN A 6 11.054 22.298 21.658 1.00 0.00 C ATOM 63 C ASN A 6 12.181 22.080 20.640 1.00 0.00 C ATOM 64 O ASN A 6 12.772 23.066 20.195 1.00 0.00 O ATOM 65 CB ASN A 6 9.826 22.991 21.027 1.00 0.00 C ATOM 66 CG ASN A 6 9.148 22.171 19.939 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.582 21.087 19.573 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.088 22.661 19.349 1.00 0.00 N ATOM 0 HA ASN A 6 10.734 21.322 22.023 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.100 23.207 21.811 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.137 23.948 20.607 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.637 22.141 18.597 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.713 23.563 19.641 1.00 0.00 H new ATOM 75 N LEU A 7 12.452 20.847 20.185 1.00 0.00 N ATOM 76 CA LEU A 7 13.417 20.640 19.098 1.00 0.00 C ATOM 77 C LEU A 7 13.054 21.485 17.874 1.00 0.00 C ATOM 78 O LEU A 7 13.956 22.106 17.330 1.00 0.00 O ATOM 79 CB LEU A 7 13.614 19.151 18.750 1.00 0.00 C ATOM 80 CG LEU A 7 14.785 18.917 17.757 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.347 17.511 17.997 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.392 18.953 16.278 1.00 0.00 C ATOM 0 H LEU A 7 12.025 19.994 20.546 1.00 0.00 H new ATOM 0 HA LEU A 7 14.386 20.985 19.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.802 18.590 19.665 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.693 18.758 18.319 1.00 0.00 H new ATOM 0 HG LEU A 7 15.489 19.728 17.943 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.172 17.326 17.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.706 17.433 19.023 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.563 16.772 17.830 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.275 18.780 15.663 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.653 18.177 16.079 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.968 19.928 16.038 1.00 0.00 H new ATOM 94 N ARG A 8 11.772 21.633 17.505 1.00 0.00 N ATOM 95 CA ARG A 8 11.358 22.490 16.374 1.00 0.00 C ATOM 96 C ARG A 8 11.791 23.956 16.534 1.00 0.00 C ATOM 97 O ARG A 8 12.040 24.608 15.520 1.00 0.00 O ATOM 98 CB ARG A 8 9.835 22.349 16.159 1.00 0.00 C ATOM 99 CG ARG A 8 9.339 22.920 14.818 1.00 0.00 C ATOM 100 CD ARG A 8 8.934 24.407 14.865 1.00 0.00 C ATOM 101 NE ARG A 8 8.816 24.998 13.517 1.00 0.00 N ATOM 102 CZ ARG A 8 9.792 25.257 12.662 1.00 0.00 C ATOM 103 NH1 ARG A 8 11.048 25.039 12.920 1.00 0.00 N ATOM 104 NH2 ARG A 8 9.532 25.756 11.493 1.00 0.00 N ATOM 0 H ARG A 8 10.996 21.168 17.976 1.00 0.00 H new ATOM 0 HA ARG A 8 11.877 22.144 15.480 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.566 21.294 16.215 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.315 22.854 16.973 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.124 22.794 14.072 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.483 22.334 14.483 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.982 24.506 15.387 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.673 24.965 15.440 1.00 0.00 H new ATOM 0 HE ARG A 8 7.873 25.234 13.209 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.323 24.648 13.821 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.758 25.259 12.221 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.568 25.952 11.225 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.292 25.952 10.842 1.00 0.00 H new ATOM 118 N ARG A 9 11.910 24.465 17.767 1.00 0.00 N ATOM 119 CA ARG A 9 12.414 25.818 18.077 1.00 0.00 C ATOM 120 C ARG A 9 13.940 25.855 18.179 1.00 0.00 C ATOM 121 O ARG A 9 14.550 26.723 17.561 1.00 0.00 O ATOM 122 CB ARG A 9 11.730 26.370 19.343 1.00 0.00 C ATOM 123 CG ARG A 9 10.273 26.769 19.052 1.00 0.00 C ATOM 124 CD ARG A 9 9.618 27.571 20.185 1.00 0.00 C ATOM 125 NE ARG A 9 9.476 26.799 21.436 1.00 0.00 N ATOM 126 CZ ARG A 9 10.006 27.066 22.618 1.00 0.00 C ATOM 127 NH1 ARG A 9 10.790 28.081 22.846 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.718 26.297 23.625 1.00 0.00 N ATOM 0 H ARG A 9 11.653 23.937 18.601 1.00 0.00 H new ATOM 0 HA ARG A 9 12.154 26.473 17.245 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.754 25.618 20.131 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.281 27.235 19.711 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.243 27.359 18.136 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.687 25.868 18.870 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.213 28.463 20.381 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.634 27.909 19.860 1.00 0.00 H new ATOM 0 HE ARG A 9 8.900 25.959 21.382 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.026 28.723 22.089 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.168 28.234 23.781 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.092 25.502 23.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.118 26.488 24.544 1.00 0.00 H new ATOM 142 N CYS A 10 14.566 24.863 18.817 1.00 0.00 N ATOM 143 CA CYS A 10 16.025 24.716 18.823 1.00 0.00 C ATOM 144 C CYS A 10 16.581 24.628 17.388 1.00 0.00 C ATOM 145 O CYS A 10 17.546 25.307 17.052 1.00 0.00 O ATOM 146 CB CYS A 10 16.388 23.466 19.633 1.00 0.00 C ATOM 147 SG CYS A 10 18.161 23.087 19.735 1.00 0.00 S ATOM 0 H CYS A 10 14.077 24.139 19.344 1.00 0.00 H new ATOM 0 HA CYS A 10 16.477 25.594 19.285 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.001 23.585 20.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.876 22.609 19.195 1.00 0.00 H new ATOM 152 N GLU A 11 15.914 23.885 16.495 1.00 0.00 N ATOM 153 CA GLU A 11 16.287 23.673 15.084 1.00 0.00 C ATOM 154 C GLU A 11 16.371 24.954 14.240 1.00 0.00 C ATOM 155 O GLU A 11 16.823 24.925 13.092 1.00 0.00 O ATOM 156 CB GLU A 11 15.275 22.731 14.419 1.00 0.00 C ATOM 157 CG GLU A 11 15.863 21.894 13.282 1.00 0.00 C ATOM 158 CD GLU A 11 15.105 22.060 11.964 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.922 21.654 11.867 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.685 22.592 10.988 1.00 0.00 O ATOM 0 H GLU A 11 15.058 23.390 16.746 1.00 0.00 H new ATOM 0 HA GLU A 11 17.290 23.248 15.114 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.865 22.062 15.175 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.445 23.321 14.031 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.906 22.175 13.133 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.854 20.843 13.570 1.00 0.00 H new ATOM 167 N LEU A 12 15.878 26.052 14.813 1.00 0.00 N ATOM 168 CA LEU A 12 15.538 27.313 14.185 1.00 0.00 C ATOM 169 C LEU A 12 16.227 28.512 14.872 1.00 0.00 C ATOM 170 O LEU A 12 16.677 29.424 14.183 1.00 0.00 O ATOM 171 CB LEU A 12 14.007 27.400 14.214 1.00 0.00 C ATOM 172 CG LEU A 12 13.419 28.703 13.669 1.00 0.00 C ATOM 173 CD1 LEU A 12 13.765 28.958 12.203 1.00 0.00 C ATOM 174 CD2 LEU A 12 11.895 28.640 13.801 1.00 0.00 C ATOM 0 H LEU A 12 15.693 26.076 15.816 1.00 0.00 H new ATOM 0 HA LEU A 12 15.901 27.355 13.158 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.601 26.568 13.639 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.671 27.271 15.243 1.00 0.00 H new ATOM 0 HG LEU A 12 13.851 29.518 14.250 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.316 29.898 11.881 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.848 29.015 12.089 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.378 28.143 11.591 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.458 29.562 13.417 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.515 27.793 13.230 1.00 0.00 H new ATOM 0 HD23 LEU A 12 11.625 28.520 14.850 1.00 0.00 H new ATOM 186 N SER A 13 16.402 28.510 16.200 1.00 0.00 N ATOM 187 CA SER A 13 17.258 29.487 16.902 1.00 0.00 C ATOM 188 C SER A 13 18.753 29.217 16.696 1.00 0.00 C ATOM 189 O SER A 13 19.535 30.154 16.499 1.00 0.00 O ATOM 190 CB SER A 13 16.915 29.522 18.392 1.00 0.00 C ATOM 191 OG SER A 13 17.001 28.228 18.954 1.00 0.00 O ATOM 0 H SER A 13 15.957 27.834 16.821 1.00 0.00 H new ATOM 0 HA SER A 13 17.053 30.464 16.465 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.596 30.196 18.912 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.909 29.918 18.530 1.00 0.00 H new ATOM 0 HG SER A 13 16.780 28.270 19.908 1.00 0.00 H new ATOM 197 N CYS A 14 19.142 27.939 16.617 1.00 0.00 N ATOM 198 CA CYS A 14 20.479 27.475 16.222 1.00 0.00 C ATOM 199 C CYS A 14 20.916 27.905 14.817 1.00 0.00 C ATOM 200 O CYS A 14 22.092 27.812 14.463 1.00 0.00 O ATOM 201 CB CYS A 14 20.469 25.951 16.256 1.00 0.00 C ATOM 202 SG CYS A 14 20.568 25.213 17.905 1.00 0.00 S ATOM 0 H CYS A 14 18.510 27.169 16.835 1.00 0.00 H new ATOM 0 HA CYS A 14 21.184 27.926 16.920 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.557 25.599 15.773 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.306 25.585 15.662 1.00 0.00 H new ATOM 207 N ARG A 15 19.995 28.385 13.985 1.00 0.00 N ATOM 208 CA ARG A 15 20.329 28.814 12.622 1.00 0.00 C ATOM 209 C ARG A 15 20.946 30.207 12.524 1.00 0.00 C ATOM 210 O ARG A 15 21.634 30.480 11.543 1.00 0.00 O ATOM 211 CB ARG A 15 19.039 28.838 11.858 1.00 0.00 C ATOM 212 CG ARG A 15 18.437 27.437 11.699 1.00 0.00 C ATOM 213 CD ARG A 15 17.206 27.596 10.788 1.00 0.00 C ATOM 214 NE ARG A 15 16.449 26.346 10.611 1.00 0.00 N ATOM 215 CZ ARG A 15 15.700 26.035 9.569 1.00 0.00 C ATOM 216 NH1 ARG A 15 15.347 26.890 8.660 1.00 0.00 N ATOM 217 NH2 ARG A 15 15.244 24.832 9.410 1.00 0.00 N ATOM 0 H ARG A 15 19.010 28.488 14.228 1.00 0.00 H new ATOM 0 HA ARG A 15 21.075 28.120 12.235 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.326 29.482 12.372 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.209 29.273 10.873 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.160 26.751 11.259 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.154 27.024 12.667 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.547 28.356 11.208 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.529 27.959 9.812 1.00 0.00 H new ATOM 0 HE ARG A 15 16.508 25.658 11.361 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.650 27.862 8.729 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.766 26.591 7.876 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.462 24.109 10.096 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.667 24.608 8.599 1.00 0.00 H new ATOM 231 N SER A 16 20.812 31.022 13.578 1.00 0.00 N ATOM 232 CA SER A 16 21.547 32.290 13.794 1.00 0.00 C ATOM 233 C SER A 16 23.071 32.162 13.601 1.00 0.00 C ATOM 234 O SER A 16 23.791 33.157 13.510 1.00 0.00 O ATOM 235 CB SER A 16 21.317 32.743 15.245 1.00 0.00 C ATOM 236 OG SER A 16 19.975 33.131 15.472 1.00 0.00 O ATOM 0 H SER A 16 20.164 30.814 14.338 1.00 0.00 H new ATOM 0 HA SER A 16 21.170 32.997 13.055 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.580 31.932 15.924 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.980 33.578 15.474 1.00 0.00 H new ATOM 0 HG SER A 16 19.468 32.367 15.818 1.00 0.00 H new ATOM 242 N LEU A 17 23.536 30.910 13.586 1.00 0.00 N ATOM 243 CA LEU A 17 24.879 30.393 13.768 1.00 0.00 C ATOM 244 C LEU A 17 25.362 29.588 12.539 1.00 0.00 C ATOM 245 O LEU A 17 26.465 29.047 12.558 1.00 0.00 O ATOM 246 CB LEU A 17 24.822 29.454 14.998 1.00 0.00 C ATOM 247 CG LEU A 17 23.816 29.803 16.120 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.856 28.711 17.187 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.217 31.111 16.814 1.00 0.00 C ATOM 0 H LEU A 17 22.886 30.141 13.424 1.00 0.00 H new ATOM 0 HA LEU A 17 25.577 31.220 13.903 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.594 28.449 14.643 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.818 29.418 15.439 1.00 0.00 H new ATOM 0 HG LEU A 17 22.827 29.896 15.671 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.149 28.952 17.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.587 27.754 16.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.861 28.646 17.604 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.498 31.341 17.600 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.210 31.002 17.251 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.228 31.921 16.085 1.00 0.00 H new ATOM 261 N GLY A 18 24.512 29.423 11.515 1.00 0.00 N ATOM 262 CA GLY A 18 24.765 28.557 10.354 1.00 0.00 C ATOM 263 C GLY A 18 24.633 27.049 10.620 1.00 0.00 C ATOM 264 O GLY A 18 25.281 26.260 9.934 1.00 0.00 O ATOM 0 H GLY A 18 23.610 29.898 11.470 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.072 28.831 9.559 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.770 28.758 9.984 1.00 0.00 H new ATOM 268 N LEU A 19 23.844 26.640 11.624 1.00 0.00 N ATOM 269 CA LEU A 19 23.753 25.251 12.106 1.00 0.00 C ATOM 270 C LEU A 19 22.328 24.662 12.035 1.00 0.00 C ATOM 271 O LEU A 19 21.359 25.353 11.713 1.00 0.00 O ATOM 272 CB LEU A 19 24.284 25.182 13.554 1.00 0.00 C ATOM 273 CG LEU A 19 25.671 25.791 13.809 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.051 25.702 15.284 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.774 25.092 13.010 1.00 0.00 C ATOM 0 H LEU A 19 23.237 27.279 12.136 1.00 0.00 H new ATOM 0 HA LEU A 19 24.363 24.641 11.440 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.567 25.684 14.204 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.311 24.135 13.857 1.00 0.00 H new ATOM 0 HG LEU A 19 25.595 26.831 13.491 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.038 26.141 15.433 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.319 26.244 15.882 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.069 24.657 15.593 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.734 25.561 13.227 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.814 24.039 13.289 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.561 25.177 11.944 1.00 0.00 H new ATOM 287 N LEU A 20 22.222 23.372 12.368 1.00 0.00 N ATOM 288 CA LEU A 20 21.004 22.678 12.817 1.00 0.00 C ATOM 289 C LEU A 20 20.816 22.930 14.315 1.00 0.00 C ATOM 290 O LEU A 20 21.776 23.293 14.984 1.00 0.00 O ATOM 291 CB LEU A 20 21.190 21.163 12.587 1.00 0.00 C ATOM 292 CG LEU A 20 19.975 20.248 12.836 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.882 20.473 11.797 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.424 18.795 12.715 1.00 0.00 C ATOM 0 H LEU A 20 23.027 22.746 12.331 1.00 0.00 H new ATOM 0 HA LEU A 20 20.137 23.041 12.266 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.515 21.017 11.557 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.003 20.823 13.228 1.00 0.00 H new ATOM 0 HG LEU A 20 19.582 20.475 13.827 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.041 19.811 12.004 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.547 21.509 11.840 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.275 20.260 10.803 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.574 18.136 12.889 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.821 18.619 11.715 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.199 18.591 13.454 1.00 0.00 H new ATOM 306 N GLY A 21 19.642 22.623 14.863 1.00 0.00 N ATOM 307 CA GLY A 21 19.449 22.392 16.300 1.00 0.00 C ATOM 308 C GLY A 21 18.771 21.052 16.603 1.00 0.00 C ATOM 309 O GLY A 21 17.857 20.646 15.887 1.00 0.00 O ATOM 0 H GLY A 21 18.785 22.526 14.318 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.416 22.425 16.801 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.847 23.200 16.715 1.00 0.00 H new ATOM 313 N LYS A 22 19.209 20.371 17.670 1.00 0.00 N ATOM 314 CA LYS A 22 18.668 19.115 18.199 1.00 0.00 C ATOM 315 C LYS A 22 18.594 19.188 19.723 1.00 0.00 C ATOM 316 O LYS A 22 19.610 19.285 20.409 1.00 0.00 O ATOM 317 CB LYS A 22 19.520 17.912 17.757 1.00 0.00 C ATOM 318 CG LYS A 22 19.372 17.580 16.264 1.00 0.00 C ATOM 319 CD LYS A 22 19.863 16.152 15.989 1.00 0.00 C ATOM 320 CE LYS A 22 19.725 15.782 14.512 1.00 0.00 C ATOM 321 NZ LYS A 22 20.034 14.347 14.283 1.00 0.00 N ATOM 0 H LYS A 22 20.000 20.705 18.220 1.00 0.00 H new ATOM 0 HA LYS A 22 17.664 18.974 17.798 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.568 18.118 17.974 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.238 17.039 18.346 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.329 17.678 15.964 1.00 0.00 H new ATOM 0 HG3 LYS A 22 19.944 18.291 15.667 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.906 16.061 16.291 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.293 15.448 16.595 1.00 0.00 H new ATOM 0 HE2 LYS A 22 18.711 15.996 14.175 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.396 16.400 13.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.932 14.127 13.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.010 14.150 14.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.377 13.758 14.834 1.00 0.00 H new ATOM 335 N CYS A 23 17.378 19.131 20.257 1.00 0.00 N ATOM 336 CA CYS A 23 17.080 19.293 21.682 1.00 0.00 C ATOM 337 C CYS A 23 16.444 18.025 22.281 1.00 0.00 C ATOM 338 O CYS A 23 15.350 18.057 22.846 1.00 0.00 O ATOM 339 CB CYS A 23 16.247 20.565 21.844 1.00 0.00 C ATOM 340 SG CYS A 23 16.058 21.144 23.543 1.00 0.00 S ATOM 0 H CYS A 23 16.544 18.966 19.694 1.00 0.00 H new ATOM 0 HA CYS A 23 17.995 19.417 22.262 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.706 21.359 21.255 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.257 20.388 21.424 1.00 0.00 H new ATOM 0 HG CYS A 23 15.337 22.226 23.555 1.00 0.00 H new ATOM 345 N ILE A 24 17.095 16.880 22.070 1.00 0.00 N ATOM 346 CA ILE A 24 16.562 15.540 22.355 1.00 0.00 C ATOM 347 C ILE A 24 16.628 15.219 23.855 1.00 0.00 C ATOM 348 O ILE A 24 15.645 14.747 24.427 1.00 0.00 O ATOM 349 CB ILE A 24 17.324 14.494 21.509 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.324 14.894 20.009 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.686 13.106 21.698 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.033 13.912 19.073 1.00 0.00 C ATOM 0 H ILE A 24 18.039 16.855 21.684 1.00 0.00 H new ATOM 0 HA ILE A 24 15.508 15.510 22.078 1.00 0.00 H new ATOM 0 HB ILE A 24 18.360 14.457 21.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.291 15.005 19.679 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.797 15.871 19.910 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.227 12.373 21.100 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.735 12.823 22.750 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.644 13.138 21.379 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.978 14.281 18.049 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.078 13.817 19.369 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.549 12.937 19.134 1.00 0.00 H new ATOM 364 N GLY A 25 17.734 15.567 24.519 1.00 0.00 N ATOM 365 CA GLY A 25 17.859 15.540 25.982 1.00 0.00 C ATOM 366 C GLY A 25 17.182 16.732 26.671 1.00 0.00 C ATOM 367 O GLY A 25 17.359 16.936 27.874 1.00 0.00 O ATOM 0 H GLY A 25 18.583 15.881 24.048 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.423 14.615 26.360 1.00 0.00 H new ATOM 0 HA3 GLY A 25 18.916 15.527 26.249 1.00 0.00 H new ATOM 371 N GLU A 26 16.436 17.542 25.911 1.00 0.00 N ATOM 372 CA GLU A 26 15.961 18.880 26.283 1.00 0.00 C ATOM 373 C GLU A 26 17.127 19.836 26.627 1.00 0.00 C ATOM 374 O GLU A 26 17.036 20.667 27.533 1.00 0.00 O ATOM 375 CB GLU A 26 14.853 18.816 27.347 1.00 0.00 C ATOM 376 CG GLU A 26 13.756 17.776 27.042 1.00 0.00 C ATOM 377 CD GLU A 26 12.996 18.037 25.735 1.00 0.00 C ATOM 378 OE1 GLU A 26 12.706 19.214 25.421 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.617 17.065 25.041 1.00 0.00 O ATOM 0 H GLU A 26 16.133 17.270 24.976 1.00 0.00 H new ATOM 0 HA GLU A 26 15.488 19.324 25.407 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.302 18.584 28.312 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.393 19.800 27.438 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.211 16.786 26.995 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.044 17.761 27.867 1.00 0.00 H new ATOM 386 N GLU A 27 18.249 19.682 25.917 1.00 0.00 N ATOM 387 CA GLU A 27 19.532 20.359 26.154 1.00 0.00 C ATOM 388 C GLU A 27 19.906 21.413 25.093 1.00 0.00 C ATOM 389 O GLU A 27 20.752 22.272 25.346 1.00 0.00 O ATOM 390 CB GLU A 27 20.642 19.294 26.298 1.00 0.00 C ATOM 391 CG GLU A 27 21.226 18.682 25.005 1.00 0.00 C ATOM 392 CD GLU A 27 20.287 17.742 24.235 1.00 0.00 C ATOM 393 OE1 GLU A 27 19.164 18.141 23.859 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.684 16.595 23.911 1.00 0.00 O ATOM 0 H GLU A 27 18.291 19.049 25.119 1.00 0.00 H new ATOM 0 HA GLU A 27 19.424 20.928 27.077 1.00 0.00 H new ATOM 0 HB2 GLU A 27 21.464 19.740 26.858 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.248 18.479 26.906 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.523 19.494 24.341 1.00 0.00 H new ATOM 0 HG3 GLU A 27 22.132 18.132 25.261 1.00 0.00 H new ATOM 401 N CYS A 28 19.284 21.327 23.913 1.00 0.00 N ATOM 402 CA CYS A 28 19.548 22.092 22.688 1.00 0.00 C ATOM 403 C CYS A 28 21.035 22.159 22.302 1.00 0.00 C ATOM 404 O CYS A 28 21.750 23.113 22.614 1.00 0.00 O ATOM 405 CB CYS A 28 18.859 23.467 22.716 1.00 0.00 C ATOM 406 SG CYS A 28 18.924 24.365 21.135 1.00 0.00 S ATOM 0 H CYS A 28 18.519 20.666 23.778 1.00 0.00 H new ATOM 0 HA CYS A 28 19.089 21.529 21.875 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.816 23.333 23.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.325 24.079 23.488 1.00 0.00 H new ATOM 411 N LYS A 29 21.487 21.145 21.558 1.00 0.00 N ATOM 412 CA LYS A 29 22.723 21.193 20.766 1.00 0.00 C ATOM 413 C LYS A 29 22.445 21.933 19.458 1.00 0.00 C ATOM 414 O LYS A 29 21.431 21.635 18.831 1.00 0.00 O ATOM 415 CB LYS A 29 23.186 19.747 20.485 1.00 0.00 C ATOM 416 CG LYS A 29 24.645 19.718 19.986 1.00 0.00 C ATOM 417 CD LYS A 29 25.155 18.334 19.560 1.00 0.00 C ATOM 418 CE LYS A 29 24.753 17.202 20.506 1.00 0.00 C ATOM 419 NZ LYS A 29 25.229 17.420 21.893 1.00 0.00 N ATOM 0 H LYS A 29 20.998 20.253 21.487 1.00 0.00 H new ATOM 0 HA LYS A 29 23.509 21.720 21.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.097 19.151 21.393 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.534 19.292 19.739 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.738 20.400 19.140 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.292 20.100 20.776 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.777 18.111 18.562 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.242 18.365 19.489 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.667 17.105 20.510 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.156 16.261 20.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.513 16.510 22.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.044 18.066 21.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.464 17.837 22.461 1.00 0.00 H new ATOM 433 N CYS A 30 23.355 22.784 18.983 1.00 0.00 N ATOM 434 CA CYS A 30 23.386 23.169 17.570 1.00 0.00 C ATOM 435 C CYS A 30 24.519 22.419 16.865 1.00 0.00 C ATOM 436 O CYS A 30 25.578 22.156 17.436 1.00 0.00 O ATOM 437 CB CYS A 30 23.448 24.688 17.352 1.00 0.00 C ATOM 438 SG CYS A 30 22.444 25.692 18.475 1.00 0.00 S ATOM 0 H CYS A 30 24.079 23.220 19.554 1.00 0.00 H new ATOM 0 HA CYS A 30 22.439 22.874 17.118 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.487 25.006 17.442 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.137 24.901 16.329 1.00 0.00 H new ATOM 443 N VAL A 31 24.272 22.015 15.627 1.00 0.00 N ATOM 444 CA VAL A 31 25.006 20.913 14.987 1.00 0.00 C ATOM 445 C VAL A 31 25.467 21.313 13.578 1.00 0.00 C ATOM 446 O VAL A 31 24.662 21.916 12.865 1.00 0.00 O ATOM 447 CB VAL A 31 24.136 19.633 14.919 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.041 18.398 14.976 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.089 19.489 16.036 1.00 0.00 C ATOM 0 H VAL A 31 23.559 22.436 15.031 1.00 0.00 H new ATOM 0 HA VAL A 31 25.885 20.701 15.595 1.00 0.00 H new ATOM 0 HB VAL A 31 23.588 19.718 13.981 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.430 17.497 14.928 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.731 18.414 14.133 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.606 18.404 15.908 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.534 18.561 15.897 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.590 19.471 17.004 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.400 20.333 16.000 1.00 0.00 H new ATOM 459 N PRO A 32 26.689 20.956 13.129 1.00 0.00 N ATOM 460 CA PRO A 32 27.174 21.134 11.748 1.00 0.00 C ATOM 461 C PRO A 32 26.440 20.297 10.668 1.00 0.00 C ATOM 462 O PRO A 32 27.075 19.693 9.795 1.00 0.00 O ATOM 463 CB PRO A 32 28.686 20.856 11.805 1.00 0.00 C ATOM 464 CG PRO A 32 29.045 21.210 13.244 1.00 0.00 C ATOM 465 CD PRO A 32 27.831 20.674 13.992 1.00 0.00 C ATOM 0 HA PRO A 32 26.956 22.148 11.414 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.914 19.815 11.576 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.236 21.467 11.090 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.971 20.733 13.566 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.174 22.283 13.384 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.926 19.605 14.181 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.721 21.160 14.961 1.00 0.00 H new ATOM 473 N TYR A 33 25.102 20.285 10.719 1.00 0.00 N ATOM 474 CA TYR A 33 24.163 19.624 9.805 1.00 0.00 C ATOM 475 C TYR A 33 24.454 18.128 9.583 1.00 0.00 C ATOM 476 O TYR A 33 24.712 17.407 10.576 1.00 0.00 O ATOM 477 CB TYR A 33 23.997 20.511 8.547 1.00 0.00 C ATOM 478 CG TYR A 33 22.623 21.135 8.393 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.185 22.047 9.365 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.788 20.838 7.297 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.910 22.641 9.273 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.510 21.428 7.196 1.00 0.00 C ATOM 483 CZ TYR A 33 20.057 22.313 8.200 1.00 0.00 C ATOM 484 OH TYR A 33 18.807 22.848 8.143 1.00 0.00 O ATOM 485 OXT TYR A 33 24.387 17.646 8.433 1.00 0.00 O ATOM 0 H TYR A 33 24.608 20.778 11.463 1.00 0.00 H new ATOM 0 HA TYR A 33 23.176 19.553 10.262 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.742 21.306 8.578 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.210 19.909 7.663 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.832 22.297 10.193 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.128 20.156 6.531 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.587 23.347 10.024 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.877 21.203 6.350 1.00 0.00 H new ATOM 0 HH TYR A 33 18.348 22.522 7.341 1.00 0.00 H new