USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 188 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 Set 1.1: A 13 CYS SG : rot 165:sc= 0.817 USER MOD Set 1.2: A 16 CYS SG : rot -41:sc= -1.22 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.808 K(o=-1.3,f=-7.6!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.0582 X(o=-1.3,f=-1.5) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00528 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -3.87! K(o=-3.9!,f=-0.86) USER MOD Single : A 31 GLN : amide:sc= -0.461 K(o=-0.46,f=-1.4!) USER MOD Single : A 32 THR OG1 : rot -86:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.586 -10.578 -4.717 1.00 0.00 N ATOM 82 CA LYS A 9 4.822 -9.631 -3.913 1.00 0.00 C ATOM 83 C LYS A 9 5.359 -9.572 -2.486 1.00 0.00 C ATOM 84 O LYS A 9 4.627 -9.757 -1.514 1.00 0.00 O ATOM 85 CB LYS A 9 3.343 -10.023 -3.896 1.00 0.00 C ATOM 86 CG LYS A 9 2.592 -9.617 -5.153 1.00 0.00 C ATOM 87 CD LYS A 9 2.639 -10.709 -6.208 1.00 0.00 C ATOM 88 CE LYS A 9 1.397 -10.690 -7.085 1.00 0.00 C ATOM 89 NZ LYS A 9 1.599 -11.450 -8.350 1.00 0.00 N ATOM 0 HA LYS A 9 4.925 -8.644 -4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.263 -11.102 -3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.864 -9.563 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.554 -9.396 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.024 -8.701 -5.556 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.526 -10.579 -6.828 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.729 -11.681 -5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.558 -11.116 -6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.134 -9.659 -7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.730 -11.413 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.383 -11.028 -8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.825 -12.440 -8.128 1.00 0.00 H new ATOM 103 N PRO A 10 6.667 -9.306 -2.356 1.00 0.00 N ATOM 104 CA PRO A 10 7.330 -9.214 -1.052 1.00 0.00 C ATOM 105 C PRO A 10 6.901 -7.977 -0.269 1.00 0.00 C ATOM 106 O PRO A 10 7.325 -7.771 0.868 1.00 0.00 O ATOM 107 CB PRO A 10 8.815 -9.129 -1.414 1.00 0.00 C ATOM 108 CG PRO A 10 8.837 -8.559 -2.790 1.00 0.00 C ATOM 109 CD PRO A 10 7.600 -9.075 -3.472 1.00 0.00 C ATOM 0 HA PRO A 10 7.082 -10.058 -0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.358 -8.494 -0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.287 -10.111 -1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.841 -7.469 -2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.735 -8.867 -3.326 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.203 -8.352 -4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.799 -9.992 -4.026 1.00 0.00 H new ATOM 117 N PHE A 11 6.056 -7.157 -0.885 1.00 0.00 N ATOM 118 CA PHE A 11 5.570 -5.939 -0.247 1.00 0.00 C ATOM 119 C PHE A 11 4.046 -5.934 -0.176 1.00 0.00 C ATOM 120 O PHE A 11 3.366 -6.190 -1.169 1.00 0.00 O ATOM 121 CB PHE A 11 6.061 -4.707 -1.009 1.00 0.00 C ATOM 122 CG PHE A 11 7.550 -4.676 -1.202 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.131 -5.272 -2.310 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.369 -4.050 -0.276 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.501 -5.245 -2.491 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.740 -4.019 -0.453 1.00 0.00 C ATOM 127 CZ PHE A 11 10.306 -4.618 -1.561 1.00 0.00 C ATOM 0 H PHE A 11 5.694 -7.314 -1.825 1.00 0.00 H new ATOM 0 HA PHE A 11 5.964 -5.909 0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.575 -4.676 -1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.754 -3.810 -0.471 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.506 -5.763 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.932 -3.581 0.593 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.941 -5.714 -3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.368 -3.527 0.275 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.377 -4.596 -1.700 1.00 0.00 H new ATOM 137 N GLY A 12 3.515 -5.640 1.007 1.00 0.00 N ATOM 138 CA GLY A 12 2.075 -5.607 1.187 1.00 0.00 C ATOM 139 C GLY A 12 1.604 -4.334 1.861 1.00 0.00 C ATOM 140 O GLY A 12 2.242 -3.843 2.793 1.00 0.00 O ATOM 0 H GLY A 12 4.056 -5.424 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.588 -5.702 0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.767 -6.466 1.783 1.00 0.00 H new ATOM 144 N CYS A 13 0.483 -3.797 1.390 1.00 0.00 N ATOM 145 CA CYS A 13 -0.073 -2.572 1.952 1.00 0.00 C ATOM 146 C CYS A 13 -0.563 -2.801 3.379 1.00 0.00 C ATOM 147 O CYS A 13 -0.942 -3.914 3.744 1.00 0.00 O ATOM 148 CB CYS A 13 -1.223 -2.063 1.081 1.00 0.00 C ATOM 149 SG CYS A 13 -1.873 -0.437 1.584 1.00 0.00 S ATOM 0 H CYS A 13 -0.058 -4.191 0.620 1.00 0.00 H new ATOM 0 HA CYS A 13 0.717 -1.821 1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.882 -2.002 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.034 -2.791 1.107 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.604 0.053 0.627 1.00 0.00 H new ATOM 154 N SER A 14 -0.553 -1.741 4.180 1.00 0.00 N ATOM 155 CA SER A 14 -0.994 -1.827 5.568 1.00 0.00 C ATOM 156 C SER A 14 -2.477 -1.490 5.689 1.00 0.00 C ATOM 157 O SER A 14 -3.194 -2.077 6.500 1.00 0.00 O ATOM 158 CB SER A 14 -0.171 -0.882 6.445 1.00 0.00 C ATOM 159 OG SER A 14 1.206 -1.214 6.403 1.00 0.00 O ATOM 0 H SER A 14 -0.244 -0.812 3.892 1.00 0.00 H new ATOM 0 HA SER A 14 -0.844 -2.851 5.909 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.311 0.145 6.108 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.529 -0.932 7.473 1.00 0.00 H new ATOM 0 HG SER A 14 1.710 -0.594 6.971 1.00 0.00 H new ATOM 165 N CYS A 15 -2.930 -0.542 4.876 1.00 0.00 N ATOM 166 CA CYS A 15 -4.328 -0.125 4.892 1.00 0.00 C ATOM 167 C CYS A 15 -5.227 -1.219 4.325 1.00 0.00 C ATOM 168 O CYS A 15 -6.279 -1.525 4.887 1.00 0.00 O ATOM 169 CB CYS A 15 -4.506 1.165 4.090 1.00 0.00 C ATOM 170 SG CYS A 15 -4.253 2.674 5.054 1.00 0.00 S ATOM 0 H CYS A 15 -2.350 -0.048 4.198 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.616 0.057 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.807 1.160 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.510 1.181 3.666 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.423 3.711 4.289 1.00 0.00 H new ATOM 176 N CYS A 16 -4.807 -1.803 3.208 1.00 0.00 N ATOM 177 CA CYS A 16 -5.575 -2.861 2.563 1.00 0.00 C ATOM 178 C CYS A 16 -4.831 -4.192 2.630 1.00 0.00 C ATOM 179 O CYS A 16 -3.753 -4.282 3.217 1.00 0.00 O ATOM 180 CB CYS A 16 -5.860 -2.497 1.105 1.00 0.00 C ATOM 181 SG CYS A 16 -4.365 -2.206 0.105 1.00 0.00 S ATOM 0 H CYS A 16 -3.939 -1.561 2.731 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.520 -2.966 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.439 -3.299 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.481 -1.601 1.080 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.498 -1.538 0.806 1.00 0.00 H new ATOM 186 N GLU A 17 -5.414 -5.221 2.024 1.00 0.00 N ATOM 187 CA GLU A 17 -4.806 -6.546 2.015 1.00 0.00 C ATOM 188 C GLU A 17 -4.193 -6.855 0.652 1.00 0.00 C ATOM 189 O GLU A 17 -4.112 -8.014 0.243 1.00 0.00 O ATOM 190 CB GLU A 17 -5.845 -7.611 2.373 1.00 0.00 C ATOM 191 CG GLU A 17 -6.961 -7.740 1.350 1.00 0.00 C ATOM 192 CD GLU A 17 -8.187 -8.436 1.909 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.981 -7.769 2.605 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.352 -9.646 1.651 1.00 0.00 O ATOM 0 H GLU A 17 -6.306 -5.163 1.533 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.012 -6.558 2.762 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.345 -8.574 2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.279 -7.371 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.241 -6.748 0.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.595 -8.295 0.486 1.00 0.00 H new ATOM 201 N LYS A 18 -3.764 -5.811 -0.048 1.00 0.00 N ATOM 202 CA LYS A 18 -3.158 -5.968 -1.365 1.00 0.00 C ATOM 203 C LYS A 18 -1.636 -5.982 -1.265 1.00 0.00 C ATOM 204 O LYS A 18 -1.067 -5.579 -0.251 1.00 0.00 O ATOM 205 CB LYS A 18 -3.608 -4.838 -2.294 1.00 0.00 C ATOM 206 CG LYS A 18 -4.960 -5.086 -2.942 1.00 0.00 C ATOM 207 CD LYS A 18 -5.653 -3.783 -3.303 1.00 0.00 C ATOM 208 CE LYS A 18 -7.147 -3.984 -3.506 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.906 -2.716 -3.323 1.00 0.00 N ATOM 0 H LYS A 18 -3.825 -4.845 0.275 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.487 -6.922 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.651 -3.908 -1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.860 -4.701 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.829 -5.690 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.591 -5.658 -2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.487 -3.051 -2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.213 -3.375 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.328 -4.375 -4.507 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.512 -4.731 -2.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.920 -2.894 -3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.753 -2.356 -2.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.575 -2.011 -4.012 1.00 0.00 H new ATOM 223 N ALA A 19 -0.983 -6.447 -2.325 1.00 0.00 N ATOM 224 CA ALA A 19 0.473 -6.510 -2.358 1.00 0.00 C ATOM 225 C ALA A 19 1.006 -6.172 -3.746 1.00 0.00 C ATOM 226 O ALA A 19 0.275 -6.232 -4.734 1.00 0.00 O ATOM 227 CB ALA A 19 0.951 -7.889 -1.928 1.00 0.00 C ATOM 0 H ALA A 19 -1.439 -6.786 -3.172 1.00 0.00 H new ATOM 0 HA ALA A 19 0.860 -5.769 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.040 -7.922 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.609 -8.093 -0.913 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.547 -8.642 -2.605 1.00 0.00 H new ATOM 233 N PHE A 20 2.285 -5.816 -3.813 1.00 0.00 N ATOM 234 CA PHE A 20 2.915 -5.467 -5.081 1.00 0.00 C ATOM 235 C PHE A 20 4.325 -6.045 -5.164 1.00 0.00 C ATOM 236 O PHE A 20 4.963 -6.303 -4.144 1.00 0.00 O ATOM 237 CB PHE A 20 2.964 -3.947 -5.248 1.00 0.00 C ATOM 238 CG PHE A 20 1.621 -3.286 -5.123 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.008 -3.163 -3.886 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.972 -2.788 -6.241 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.228 -2.557 -3.768 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.264 -2.180 -6.129 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.864 -2.063 -4.891 1.00 0.00 C ATOM 0 H PHE A 20 2.905 -5.762 -3.005 1.00 0.00 H new ATOM 0 HA PHE A 20 2.318 -5.895 -5.886 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.637 -3.529 -4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.387 -3.710 -6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.502 -3.545 -3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.437 -2.876 -7.212 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.697 -2.469 -2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.760 -1.797 -7.009 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.829 -1.586 -4.800 1.00 0.00 H new ATOM 253 N SER A 21 4.804 -6.246 -6.388 1.00 0.00 N ATOM 254 CA SER A 21 6.136 -6.798 -6.606 1.00 0.00 C ATOM 255 C SER A 21 7.210 -5.748 -6.337 1.00 0.00 C ATOM 256 O SER A 21 8.215 -6.025 -5.684 1.00 0.00 O ATOM 257 CB SER A 21 6.266 -7.321 -8.038 1.00 0.00 C ATOM 258 OG SER A 21 5.865 -6.340 -8.978 1.00 0.00 O ATOM 0 H SER A 21 4.290 -6.035 -7.243 1.00 0.00 H new ATOM 0 HA SER A 21 6.278 -7.625 -5.910 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.299 -7.612 -8.230 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.655 -8.216 -8.158 1.00 0.00 H new ATOM 0 HG SER A 21 5.959 -6.698 -9.885 1.00 0.00 H new ATOM 264 N SER A 22 6.988 -4.540 -6.847 1.00 0.00 N ATOM 265 CA SER A 22 7.937 -3.448 -6.666 1.00 0.00 C ATOM 266 C SER A 22 7.451 -2.477 -5.594 1.00 0.00 C ATOM 267 O SER A 22 6.277 -2.108 -5.560 1.00 0.00 O ATOM 268 CB SER A 22 8.149 -2.704 -7.986 1.00 0.00 C ATOM 269 OG SER A 22 9.320 -1.908 -7.940 1.00 0.00 O ATOM 0 H SER A 22 6.159 -4.293 -7.388 1.00 0.00 H new ATOM 0 HA SER A 22 8.886 -3.875 -6.341 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.225 -3.421 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.285 -2.073 -8.195 1.00 0.00 H new ATOM 0 HG SER A 22 9.434 -1.444 -8.796 1.00 0.00 H new ATOM 275 N LYS A 23 8.362 -2.067 -4.719 1.00 0.00 N ATOM 276 CA LYS A 23 8.029 -1.138 -3.645 1.00 0.00 C ATOM 277 C LYS A 23 7.455 0.158 -4.206 1.00 0.00 C ATOM 278 O LYS A 23 6.419 0.640 -3.746 1.00 0.00 O ATOM 279 CB LYS A 23 9.270 -0.836 -2.801 1.00 0.00 C ATOM 280 CG LYS A 23 8.959 -0.124 -1.496 1.00 0.00 C ATOM 281 CD LYS A 23 8.670 -1.112 -0.378 1.00 0.00 C ATOM 282 CE LYS A 23 8.234 -0.401 0.894 1.00 0.00 C ATOM 283 NZ LYS A 23 8.505 -1.221 2.108 1.00 0.00 N ATOM 0 H LYS A 23 9.338 -2.363 -4.732 1.00 0.00 H new ATOM 0 HA LYS A 23 7.273 -1.606 -3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.786 -1.771 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.956 -0.223 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.801 0.508 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.100 0.532 -1.634 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.890 -1.804 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.561 -1.707 -0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.757 0.552 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.169 -0.176 0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.194 -0.702 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.986 -2.120 2.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.525 -1.414 2.176 1.00 0.00 H new ATOM 297 N SER A 24 8.132 0.718 -5.203 1.00 0.00 N ATOM 298 CA SER A 24 7.690 1.961 -5.825 1.00 0.00 C ATOM 299 C SER A 24 6.198 1.910 -6.139 1.00 0.00 C ATOM 300 O SER A 24 5.461 2.855 -5.860 1.00 0.00 O ATOM 301 CB SER A 24 8.484 2.225 -7.106 1.00 0.00 C ATOM 302 OG SER A 24 8.567 3.614 -7.377 1.00 0.00 O ATOM 0 H SER A 24 8.989 0.331 -5.598 1.00 0.00 H new ATOM 0 HA SER A 24 7.868 2.774 -5.122 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.487 1.810 -7.008 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.008 1.715 -7.944 1.00 0.00 H new ATOM 0 HG SER A 24 9.081 3.757 -8.199 1.00 0.00 H new ATOM 308 N TYR A 25 5.761 0.799 -6.722 1.00 0.00 N ATOM 309 CA TYR A 25 4.357 0.624 -7.078 1.00 0.00 C ATOM 310 C TYR A 25 3.469 0.699 -5.840 1.00 0.00 C ATOM 311 O TYR A 25 2.502 1.461 -5.800 1.00 0.00 O ATOM 312 CB TYR A 25 4.152 -0.715 -7.787 1.00 0.00 C ATOM 313 CG TYR A 25 4.304 -0.635 -9.289 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.594 0.302 -10.029 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.158 -1.496 -9.968 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.729 0.379 -11.402 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.300 -1.425 -11.340 1.00 0.00 C ATOM 318 CZ TYR A 25 4.584 -0.487 -12.053 1.00 0.00 C ATOM 319 OH TYR A 25 4.722 -0.414 -13.420 1.00 0.00 O ATOM 0 H TYR A 25 6.358 0.006 -6.958 1.00 0.00 H new ATOM 0 HA TYR A 25 4.076 1.431 -7.754 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.869 -1.437 -7.396 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.157 -1.093 -7.551 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.925 0.982 -9.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.720 -2.233 -9.413 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.169 1.113 -11.963 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.969 -2.101 -11.852 1.00 0.00 H new ATOM 0 HH TYR A 25 5.362 -1.092 -13.721 1.00 0.00 H new ATOM 329 N LEU A 26 3.804 -0.097 -4.830 1.00 0.00 N ATOM 330 CA LEU A 26 3.038 -0.123 -3.589 1.00 0.00 C ATOM 331 C LEU A 26 2.870 1.284 -3.024 1.00 0.00 C ATOM 332 O LEU A 26 1.777 1.671 -2.609 1.00 0.00 O ATOM 333 CB LEU A 26 3.728 -1.020 -2.560 1.00 0.00 C ATOM 334 CG LEU A 26 3.255 -0.867 -1.113 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.780 -1.217 -0.994 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.089 -1.739 -0.185 1.00 0.00 C ATOM 0 H LEU A 26 4.601 -0.733 -4.846 1.00 0.00 H new ATOM 0 HA LEU A 26 2.050 -0.527 -3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.587 -2.058 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.799 -0.821 -2.594 1.00 0.00 H new ATOM 0 HG LEU A 26 3.385 0.174 -0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.461 -1.102 0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.196 -0.551 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.624 -2.249 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.739 -1.618 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.991 -2.783 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.136 -1.441 -0.249 1.00 0.00 H new ATOM 348 N LEU A 27 3.958 2.045 -3.013 1.00 0.00 N ATOM 349 CA LEU A 27 3.931 3.411 -2.501 1.00 0.00 C ATOM 350 C LEU A 27 2.893 4.249 -3.240 1.00 0.00 C ATOM 351 O LEU A 27 2.001 4.834 -2.625 1.00 0.00 O ATOM 352 CB LEU A 27 5.313 4.054 -2.636 1.00 0.00 C ATOM 353 CG LEU A 27 6.353 3.635 -1.597 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.740 4.104 -2.011 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.989 4.184 -0.226 1.00 0.00 C ATOM 0 H LEU A 27 4.870 1.740 -3.353 1.00 0.00 H new ATOM 0 HA LEU A 27 3.656 3.373 -1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.704 3.822 -3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.194 5.136 -2.586 1.00 0.00 H new ATOM 0 HG LEU A 27 6.362 2.547 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.467 3.797 -1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.002 3.661 -2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.746 5.190 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.741 3.876 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.950 5.272 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.015 3.798 0.074 1.00 0.00 H new ATOM 367 N VAL A 28 3.014 4.302 -4.563 1.00 0.00 N ATOM 368 CA VAL A 28 2.084 5.065 -5.386 1.00 0.00 C ATOM 369 C VAL A 28 0.645 4.630 -5.137 1.00 0.00 C ATOM 370 O VAL A 28 -0.267 5.457 -5.096 1.00 0.00 O ATOM 371 CB VAL A 28 2.404 4.910 -6.884 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.396 5.677 -7.728 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.822 5.377 -7.178 1.00 0.00 C ATOM 0 H VAL A 28 3.747 3.825 -5.087 1.00 0.00 H new ATOM 0 HA VAL A 28 2.197 6.112 -5.104 1.00 0.00 H new ATOM 0 HB VAL A 28 2.332 3.854 -7.145 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.638 5.556 -8.784 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.394 5.291 -7.539 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.432 6.735 -7.467 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.030 5.260 -8.241 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.924 6.426 -6.901 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.529 4.780 -6.602 1.00 0.00 H new ATOM 383 N HIS A 29 0.447 3.326 -4.969 1.00 0.00 N ATOM 384 CA HIS A 29 -0.883 2.780 -4.722 1.00 0.00 C ATOM 385 C HIS A 29 -1.483 3.367 -3.448 1.00 0.00 C ATOM 386 O HIS A 29 -2.597 3.891 -3.461 1.00 0.00 O ATOM 387 CB HIS A 29 -0.820 1.256 -4.615 1.00 0.00 C ATOM 388 CG HIS A 29 -1.909 0.670 -3.770 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.167 0.383 -4.257 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.922 0.314 -2.465 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.907 -0.122 -3.287 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.175 -0.175 -2.188 1.00 0.00 N ATOM 0 H HIS A 29 1.190 2.628 -4.999 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.522 3.051 -5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.877 0.827 -5.615 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.146 0.969 -4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.100 0.399 -1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.936 -0.438 -3.377 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.489 -0.522 -1.282 1.00 0.00 H new ATOM 400 N GLN A 30 -0.739 3.274 -2.351 1.00 0.00 N ATOM 401 CA GLN A 30 -1.199 3.795 -1.070 1.00 0.00 C ATOM 402 C GLN A 30 -1.887 5.145 -1.246 1.00 0.00 C ATOM 403 O GLN A 30 -2.924 5.407 -0.638 1.00 0.00 O ATOM 404 CB GLN A 30 -0.025 3.930 -0.099 1.00 0.00 C ATOM 405 CG GLN A 30 0.256 2.665 0.696 1.00 0.00 C ATOM 406 CD GLN A 30 1.711 2.544 1.104 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.265 3.439 1.743 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.339 1.433 0.737 1.00 0.00 N ATOM 0 H GLN A 30 0.185 2.843 -2.324 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.922 3.091 -0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.869 4.203 -0.659 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.229 4.747 0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.370 2.655 1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.024 1.796 0.100 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.841 0.717 0.208 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.319 1.296 0.984 1.00 0.00 H new ATOM 417 N GLN A 31 -1.301 5.997 -2.080 1.00 0.00 N ATOM 418 CA GLN A 31 -1.857 7.321 -2.335 1.00 0.00 C ATOM 419 C GLN A 31 -3.381 7.270 -2.387 1.00 0.00 C ATOM 420 O GLN A 31 -4.061 8.145 -1.851 1.00 0.00 O ATOM 421 CB GLN A 31 -1.309 7.884 -3.647 1.00 0.00 C ATOM 422 CG GLN A 31 0.203 8.041 -3.657 1.00 0.00 C ATOM 423 CD GLN A 31 0.671 9.129 -4.603 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.004 10.143 -4.784 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.832 8.924 -5.213 1.00 0.00 N ATOM 0 H GLN A 31 -0.442 5.795 -2.591 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.561 7.976 -1.516 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.603 7.227 -4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.768 8.854 -3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.547 8.269 -2.648 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.661 7.094 -3.944 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.358 8.069 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.198 9.621 -5.861 1.00 0.00 H new ATOM 434 N THR A 32 -3.912 6.239 -3.037 1.00 0.00 N ATOM 435 CA THR A 32 -5.355 6.074 -3.160 1.00 0.00 C ATOM 436 C THR A 32 -6.063 6.438 -1.861 1.00 0.00 C ATOM 437 O THR A 32 -6.986 7.253 -1.852 1.00 0.00 O ATOM 438 CB THR A 32 -5.724 4.629 -3.546 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.131 3.709 -2.623 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.259 4.310 -4.958 1.00 0.00 C ATOM 0 H THR A 32 -3.364 5.506 -3.486 1.00 0.00 H new ATOM 0 HA THR A 32 -5.684 6.749 -3.950 1.00 0.00 H new ATOM 0 HB THR A 32 -6.809 4.532 -3.508 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.217 3.502 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.531 3.284 -5.208 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.736 4.993 -5.661 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.177 4.423 -5.019 1.00 0.00 H new ATOM 448 N HIS A 33 -5.625 5.831 -0.763 1.00 0.00 N ATOM 449 CA HIS A 33 -6.217 6.093 0.544 1.00 0.00 C ATOM 450 C HIS A 33 -6.053 7.559 0.931 1.00 0.00 C ATOM 451 O HIS A 33 -6.963 8.168 1.493 1.00 0.00 O ATOM 452 CB HIS A 33 -5.576 5.199 1.606 1.00 0.00 C ATOM 453 CG HIS A 33 -5.589 3.744 1.252 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.734 2.975 1.272 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.589 2.917 0.866 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.437 1.738 0.915 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.142 1.677 0.663 1.00 0.00 N ATOM 0 H HIS A 33 -4.862 5.154 -0.752 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.282 5.868 0.484 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.545 5.517 1.763 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.100 5.339 2.551 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.550 3.183 0.741 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.134 0.917 0.842 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.635 0.843 0.366 1.00 0.00 H new