USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 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 133:sc= 0.742 USER MOD Set 1.2: A 16 CYS SG : rot -41:sc= -0.308 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.98 K(o=-5.3,f=-7.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.78! X(o=-5.3!,f=-4.8) 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+ 153:sc= -0.133 (180deg=-0.724) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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= -2.43 K(o=-2.4,f=-0.82) USER MOD Single : A 31 GLN : amide:sc= -0.165 X(o=-0.17,f=0) USER MOD Single : A 32 THR OG1 : rot -56:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.795 -10.924 -4.625 1.00 0.00 N ATOM 82 CA LYS A 9 5.080 -9.753 -4.133 1.00 0.00 C ATOM 83 C LYS A 9 5.107 -9.700 -2.609 1.00 0.00 C ATOM 84 O LYS A 9 4.071 -9.618 -1.949 1.00 0.00 O ATOM 85 CB LYS A 9 3.632 -9.768 -4.629 1.00 0.00 C ATOM 86 CG LYS A 9 3.507 -9.732 -6.142 1.00 0.00 C ATOM 87 CD LYS A 9 2.152 -10.244 -6.601 1.00 0.00 C ATOM 88 CE LYS A 9 1.041 -9.260 -6.268 1.00 0.00 C ATOM 89 NZ LYS A 9 0.942 -8.171 -7.279 1.00 0.00 N ATOM 0 HA LYS A 9 5.580 -8.864 -4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.137 -10.664 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.104 -8.912 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.650 -8.711 -6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.296 -10.338 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.174 -10.419 -7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.944 -11.203 -6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.091 -9.791 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.223 -8.827 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.173 -7.522 -7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.840 -7.648 -7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.743 -8.582 -8.214 1.00 0.00 H new ATOM 103 N PRO A 10 6.318 -9.746 -2.036 1.00 0.00 N ATOM 104 CA PRO A 10 6.509 -9.702 -0.583 1.00 0.00 C ATOM 105 C PRO A 10 6.174 -8.336 0.005 1.00 0.00 C ATOM 106 O PRO A 10 6.285 -8.124 1.213 1.00 0.00 O ATOM 107 CB PRO A 10 7.999 -10.008 -0.411 1.00 0.00 C ATOM 108 CG PRO A 10 8.623 -9.583 -1.694 1.00 0.00 C ATOM 109 CD PRO A 10 7.596 -9.843 -2.761 1.00 0.00 C ATOM 0 HA PRO A 10 5.854 -10.402 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.420 -9.463 0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.166 -11.068 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.896 -8.528 -1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.537 -10.144 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.658 -9.110 -3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.727 -10.826 -3.214 1.00 0.00 H new ATOM 117 N PHE A 11 5.764 -7.411 -0.856 1.00 0.00 N ATOM 118 CA PHE A 11 5.414 -6.063 -0.422 1.00 0.00 C ATOM 119 C PHE A 11 3.906 -5.929 -0.229 1.00 0.00 C ATOM 120 O PHE A 11 3.155 -5.792 -1.193 1.00 0.00 O ATOM 121 CB PHE A 11 5.902 -5.033 -1.442 1.00 0.00 C ATOM 122 CG PHE A 11 7.393 -5.030 -1.624 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.014 -6.012 -2.380 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.174 -4.046 -1.040 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.385 -6.012 -2.550 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.546 -4.041 -1.207 1.00 0.00 C ATOM 127 CZ PHE A 11 10.153 -5.026 -1.962 1.00 0.00 C ATOM 0 H PHE A 11 5.666 -7.570 -1.859 1.00 0.00 H new ATOM 0 HA PHE A 11 5.904 -5.877 0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.427 -5.232 -2.403 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.580 -4.040 -1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.419 -6.786 -2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.705 -3.274 -0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.856 -6.783 -3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.143 -3.267 -0.747 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.225 -5.025 -2.092 1.00 0.00 H new ATOM 137 N GLY A 12 3.470 -5.970 1.027 1.00 0.00 N ATOM 138 CA GLY A 12 2.055 -5.853 1.325 1.00 0.00 C ATOM 139 C GLY A 12 1.711 -4.537 1.995 1.00 0.00 C ATOM 140 O GLY A 12 2.375 -4.123 2.945 1.00 0.00 O ATOM 0 H GLY A 12 4.072 -6.082 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.483 -5.948 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.754 -6.677 1.972 1.00 0.00 H new ATOM 144 N CYS A 13 0.670 -3.876 1.498 1.00 0.00 N ATOM 145 CA CYS A 13 0.240 -2.598 2.052 1.00 0.00 C ATOM 146 C CYS A 13 -0.098 -2.734 3.534 1.00 0.00 C ATOM 147 O CYS A 13 -0.374 -3.831 4.020 1.00 0.00 O ATOM 148 CB CYS A 13 -0.976 -2.071 1.287 1.00 0.00 C ATOM 149 SG CYS A 13 -1.558 -0.439 1.850 1.00 0.00 S ATOM 0 H CYS A 13 0.109 -4.205 0.712 1.00 0.00 H new ATOM 0 HA CYS A 13 1.062 -1.890 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.727 -2.011 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.791 -2.788 1.383 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.766 0.327 0.820 1.00 0.00 H new ATOM 154 N SER A 14 -0.074 -1.612 4.246 1.00 0.00 N ATOM 155 CA SER A 14 -0.373 -1.605 5.673 1.00 0.00 C ATOM 156 C SER A 14 -1.839 -1.262 5.918 1.00 0.00 C ATOM 157 O SER A 14 -2.453 -1.752 6.867 1.00 0.00 O ATOM 158 CB SER A 14 0.526 -0.603 6.399 1.00 0.00 C ATOM 159 OG SER A 14 0.304 0.715 5.930 1.00 0.00 O ATOM 0 H SER A 14 0.150 -0.696 3.858 1.00 0.00 H new ATOM 0 HA SER A 14 -0.181 -2.604 6.065 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.334 -0.648 7.471 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.571 -0.874 6.251 1.00 0.00 H new ATOM 0 HG SER A 14 0.889 1.336 6.411 1.00 0.00 H new ATOM 165 N CYS A 15 -2.395 -0.417 5.057 1.00 0.00 N ATOM 166 CA CYS A 15 -3.789 -0.006 5.179 1.00 0.00 C ATOM 167 C CYS A 15 -4.726 -1.126 4.739 1.00 0.00 C ATOM 168 O CYS A 15 -5.729 -1.406 5.397 1.00 0.00 O ATOM 169 CB CYS A 15 -4.047 1.250 4.346 1.00 0.00 C ATOM 170 SG CYS A 15 -3.477 2.781 5.120 1.00 0.00 S ATOM 0 H CYS A 15 -1.901 -0.003 4.266 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.986 0.217 6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.555 1.139 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.117 1.330 4.152 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.738 3.786 4.338 1.00 0.00 H new ATOM 176 N CYS A 16 -4.395 -1.762 3.620 1.00 0.00 N ATOM 177 CA CYS A 16 -5.207 -2.849 3.089 1.00 0.00 C ATOM 178 C CYS A 16 -4.415 -4.153 3.054 1.00 0.00 C ATOM 179 O CYS A 16 -3.257 -4.198 3.469 1.00 0.00 O ATOM 180 CB CYS A 16 -5.704 -2.504 1.684 1.00 0.00 C ATOM 181 SG CYS A 16 -4.373 -2.157 0.489 1.00 0.00 S ATOM 0 H CYS A 16 -3.569 -1.542 3.063 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.065 -2.983 3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.307 -3.332 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.359 -1.635 1.745 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.452 -1.439 1.061 1.00 0.00 H new ATOM 186 N GLU A 17 -5.048 -5.211 2.556 1.00 0.00 N ATOM 187 CA GLU A 17 -4.402 -6.515 2.467 1.00 0.00 C ATOM 188 C GLU A 17 -3.877 -6.768 1.057 1.00 0.00 C ATOM 189 O GLU A 17 -3.779 -7.913 0.614 1.00 0.00 O ATOM 190 CB GLU A 17 -5.381 -7.622 2.865 1.00 0.00 C ATOM 191 CG GLU A 17 -5.384 -7.926 4.354 1.00 0.00 C ATOM 192 CD GLU A 17 -6.555 -8.794 4.770 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.711 -8.346 4.615 1.00 0.00 O ATOM 194 OE2 GLU A 17 -6.316 -9.921 5.251 1.00 0.00 O ATOM 0 H GLU A 17 -6.007 -5.190 2.208 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.558 -6.521 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.387 -7.333 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.131 -8.531 2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.453 -8.426 4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.414 -6.990 4.912 1.00 0.00 H new ATOM 201 N LYS A 18 -3.542 -5.691 0.355 1.00 0.00 N ATOM 202 CA LYS A 18 -3.026 -5.793 -1.005 1.00 0.00 C ATOM 203 C LYS A 18 -1.515 -6.002 -1.000 1.00 0.00 C ATOM 204 O LYS A 18 -0.859 -5.831 0.027 1.00 0.00 O ATOM 205 CB LYS A 18 -3.375 -4.534 -1.801 1.00 0.00 C ATOM 206 CG LYS A 18 -4.847 -4.431 -2.163 1.00 0.00 C ATOM 207 CD LYS A 18 -5.095 -3.333 -3.184 1.00 0.00 C ATOM 208 CE LYS A 18 -4.855 -3.826 -4.602 1.00 0.00 C ATOM 209 NZ LYS A 18 -5.800 -4.913 -4.979 1.00 0.00 N ATOM 0 H LYS A 18 -3.619 -4.736 0.706 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.493 -6.656 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.090 -3.657 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.783 -4.517 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.192 -5.385 -2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.431 -4.232 -1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.120 -2.973 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.440 -2.487 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.962 -2.994 -5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.831 -4.188 -4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.936 -4.912 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.410 -5.830 -4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.714 -4.757 -4.509 1.00 0.00 H new ATOM 223 N ALA A 19 -0.970 -6.371 -2.154 1.00 0.00 N ATOM 224 CA ALA A 19 0.464 -6.599 -2.283 1.00 0.00 C ATOM 225 C ALA A 19 0.960 -6.204 -3.670 1.00 0.00 C ATOM 226 O ALA A 19 0.189 -6.166 -4.629 1.00 0.00 O ATOM 227 CB ALA A 19 0.794 -8.056 -1.997 1.00 0.00 C ATOM 0 H ALA A 19 -1.500 -6.518 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 19 0.974 -5.972 -1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.868 -8.212 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.484 -8.307 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.267 -8.694 -2.706 1.00 0.00 H new ATOM 233 N PHE A 20 2.253 -5.911 -3.770 1.00 0.00 N ATOM 234 CA PHE A 20 2.851 -5.518 -5.040 1.00 0.00 C ATOM 235 C PHE A 20 4.244 -6.121 -5.194 1.00 0.00 C ATOM 236 O PHE A 20 4.878 -6.506 -4.212 1.00 0.00 O ATOM 237 CB PHE A 20 2.930 -3.993 -5.141 1.00 0.00 C ATOM 238 CG PHE A 20 1.603 -3.312 -4.965 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.006 -3.241 -3.716 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.953 -2.742 -6.047 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.215 -2.615 -3.552 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.269 -2.115 -5.889 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.853 -2.050 -4.639 1.00 0.00 C ATOM 0 H PHE A 20 2.906 -5.938 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 20 2.219 -5.896 -5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.623 -3.622 -4.386 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.343 -3.722 -6.113 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.500 -3.680 -2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.406 -2.788 -7.026 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.670 -2.568 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.766 -1.677 -6.742 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.806 -1.559 -4.512 1.00 0.00 H new ATOM 253 N SER A 21 4.714 -6.201 -6.435 1.00 0.00 N ATOM 254 CA SER A 21 6.030 -6.761 -6.720 1.00 0.00 C ATOM 255 C SER A 21 7.120 -5.710 -6.535 1.00 0.00 C ATOM 256 O SER A 21 8.143 -5.965 -5.901 1.00 0.00 O ATOM 257 CB SER A 21 6.075 -7.313 -8.146 1.00 0.00 C ATOM 258 OG SER A 21 7.359 -7.826 -8.455 1.00 0.00 O ATOM 0 H SER A 21 4.203 -5.885 -7.259 1.00 0.00 H new ATOM 0 HA SER A 21 6.211 -7.574 -6.017 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.329 -8.100 -8.258 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.815 -6.525 -8.853 1.00 0.00 H new ATOM 0 HG SER A 21 7.360 -8.174 -9.371 1.00 0.00 H new ATOM 264 N SER A 22 6.892 -4.526 -7.095 1.00 0.00 N ATOM 265 CA SER A 22 7.855 -3.435 -6.996 1.00 0.00 C ATOM 266 C SER A 22 7.437 -2.437 -5.921 1.00 0.00 C ATOM 267 O SER A 22 6.285 -2.006 -5.872 1.00 0.00 O ATOM 268 CB SER A 22 7.993 -2.724 -8.344 1.00 0.00 C ATOM 269 OG SER A 22 9.248 -2.076 -8.453 1.00 0.00 O ATOM 0 H SER A 22 6.049 -4.298 -7.622 1.00 0.00 H new ATOM 0 HA SER A 22 8.820 -3.859 -6.717 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.882 -3.446 -9.153 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.192 -1.993 -8.457 1.00 0.00 H new ATOM 0 HG SER A 22 9.312 -1.631 -9.324 1.00 0.00 H new ATOM 275 N LYS A 23 8.382 -2.073 -5.061 1.00 0.00 N ATOM 276 CA LYS A 23 8.115 -1.124 -3.986 1.00 0.00 C ATOM 277 C LYS A 23 7.434 0.130 -4.525 1.00 0.00 C ATOM 278 O LYS A 23 6.329 0.476 -4.107 1.00 0.00 O ATOM 279 CB LYS A 23 9.417 -0.746 -3.277 1.00 0.00 C ATOM 280 CG LYS A 23 9.208 0.102 -2.034 1.00 0.00 C ATOM 281 CD LYS A 23 8.531 -0.688 -0.927 1.00 0.00 C ATOM 282 CE LYS A 23 8.879 -0.134 0.446 1.00 0.00 C ATOM 283 NZ LYS A 23 8.398 -1.023 1.541 1.00 0.00 N ATOM 0 H LYS A 23 9.340 -2.421 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 23 7.445 -1.601 -3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.948 -1.657 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.056 -0.204 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.170 0.474 -1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.602 0.972 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.450 -0.661 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.835 -1.733 -0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.959 -0.012 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.437 0.856 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.655 -0.611 2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.364 -1.119 1.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.839 -1.960 1.446 1.00 0.00 H new ATOM 297 N SER A 24 8.100 0.807 -5.455 1.00 0.00 N ATOM 298 CA SER A 24 7.559 2.024 -6.049 1.00 0.00 C ATOM 299 C SER A 24 6.056 1.895 -6.279 1.00 0.00 C ATOM 300 O SER A 24 5.286 2.794 -5.939 1.00 0.00 O ATOM 301 CB SER A 24 8.265 2.328 -7.372 1.00 0.00 C ATOM 302 OG SER A 24 9.666 2.439 -7.189 1.00 0.00 O ATOM 0 H SER A 24 9.015 0.533 -5.813 1.00 0.00 H new ATOM 0 HA SER A 24 7.733 2.846 -5.355 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.051 1.538 -8.092 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.875 3.256 -7.791 1.00 0.00 H new ATOM 0 HG SER A 24 10.094 2.632 -8.049 1.00 0.00 H new ATOM 308 N TYR A 25 5.647 0.772 -6.858 1.00 0.00 N ATOM 309 CA TYR A 25 4.237 0.525 -7.136 1.00 0.00 C ATOM 310 C TYR A 25 3.414 0.563 -5.853 1.00 0.00 C ATOM 311 O TYR A 25 2.314 1.116 -5.822 1.00 0.00 O ATOM 312 CB TYR A 25 4.062 -0.827 -7.829 1.00 0.00 C ATOM 313 CG TYR A 25 4.128 -0.749 -9.337 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.371 0.182 -10.038 1.00 0.00 C ATOM 315 CD2 TYR A 25 4.948 -1.605 -10.062 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.428 0.258 -11.416 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.012 -1.536 -11.440 1.00 0.00 C ATOM 318 CZ TYR A 25 4.251 -0.603 -12.113 1.00 0.00 C ATOM 319 OH TYR A 25 4.311 -0.532 -13.486 1.00 0.00 O ATOM 0 H TYR A 25 6.272 0.018 -7.144 1.00 0.00 H new ATOM 0 HA TYR A 25 3.879 1.314 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.835 -1.510 -7.475 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.102 -1.253 -7.538 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.727 0.858 -9.496 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.546 -2.337 -9.539 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.832 0.987 -11.945 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.655 -2.209 -11.988 1.00 0.00 H new ATOM 0 HH TYR A 25 4.938 -1.206 -13.821 1.00 0.00 H new ATOM 329 N LEU A 26 3.955 -0.029 -4.793 1.00 0.00 N ATOM 330 CA LEU A 26 3.272 -0.064 -3.505 1.00 0.00 C ATOM 331 C LEU A 26 3.077 1.345 -2.953 1.00 0.00 C ATOM 332 O LEU A 26 1.974 1.720 -2.554 1.00 0.00 O ATOM 333 CB LEU A 26 4.066 -0.909 -2.507 1.00 0.00 C ATOM 334 CG LEU A 26 3.704 -0.723 -1.033 1.00 0.00 C ATOM 335 CD1 LEU A 26 2.274 -1.170 -0.774 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.674 -1.490 -0.146 1.00 0.00 C ATOM 0 H LEU A 26 4.864 -0.491 -4.801 1.00 0.00 H new ATOM 0 HA LEU A 26 2.291 -0.515 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.932 -1.960 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.125 -0.683 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 26 3.781 0.337 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.034 -1.030 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.592 -0.577 -1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.170 -2.224 -1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.402 -1.347 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.629 -2.551 -0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.687 -1.122 -0.311 1.00 0.00 H new ATOM 348 N LEU A 27 4.154 2.122 -2.937 1.00 0.00 N ATOM 349 CA LEU A 27 4.102 3.492 -2.437 1.00 0.00 C ATOM 350 C LEU A 27 3.012 4.289 -3.146 1.00 0.00 C ATOM 351 O LEU A 27 2.087 4.797 -2.512 1.00 0.00 O ATOM 352 CB LEU A 27 5.457 4.177 -2.627 1.00 0.00 C ATOM 353 CG LEU A 27 6.633 3.560 -1.869 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.943 3.859 -2.582 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.673 4.073 -0.437 1.00 0.00 C ATOM 0 H LEU A 27 5.074 1.827 -3.264 1.00 0.00 H new ATOM 0 HA LEU A 27 3.866 3.456 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.696 4.177 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.361 5.219 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 27 6.496 2.479 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.769 3.412 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.913 3.442 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.087 4.938 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.516 3.623 0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.785 5.157 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.746 3.807 0.071 1.00 0.00 H new ATOM 367 N VAL A 28 3.127 4.394 -4.466 1.00 0.00 N ATOM 368 CA VAL A 28 2.150 5.127 -5.263 1.00 0.00 C ATOM 369 C VAL A 28 0.729 4.686 -4.930 1.00 0.00 C ATOM 370 O VAL A 28 -0.183 5.509 -4.838 1.00 0.00 O ATOM 371 CB VAL A 28 2.396 4.933 -6.771 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.341 5.669 -7.583 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.793 5.402 -7.146 1.00 0.00 C ATOM 0 H VAL A 28 3.887 3.981 -5.006 1.00 0.00 H new ATOM 0 HA VAL A 28 2.268 6.182 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 28 2.320 3.870 -7.001 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.531 5.521 -8.646 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.353 5.281 -7.333 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.382 6.734 -7.352 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.950 5.258 -8.215 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.899 6.459 -6.903 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.532 4.826 -6.589 1.00 0.00 H new ATOM 383 N HIS A 29 0.546 3.382 -4.750 1.00 0.00 N ATOM 384 CA HIS A 29 -0.765 2.831 -4.427 1.00 0.00 C ATOM 385 C HIS A 29 -1.322 3.465 -3.156 1.00 0.00 C ATOM 386 O HIS A 29 -2.442 3.975 -3.145 1.00 0.00 O ATOM 387 CB HIS A 29 -0.677 1.314 -4.257 1.00 0.00 C ATOM 388 CG HIS A 29 -1.720 0.752 -3.341 1.00 0.00 C ATOM 389 ND1 HIS A 29 -2.975 0.375 -3.771 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.689 0.501 -2.012 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.671 -0.081 -2.745 1.00 0.00 C ATOM 392 NE2 HIS A 29 -2.913 -0.016 -1.665 1.00 0.00 N ATOM 0 H HIS A 29 1.289 2.687 -4.822 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.440 3.058 -5.252 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.771 0.841 -5.235 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.310 1.057 -3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.856 0.675 -1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.687 -0.445 -2.783 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.191 -0.303 -0.727 1.00 0.00 H new ATOM 400 N GLN A 30 -0.533 3.428 -2.087 1.00 0.00 N ATOM 401 CA GLN A 30 -0.949 3.998 -0.811 1.00 0.00 C ATOM 402 C GLN A 30 -1.680 5.320 -1.017 1.00 0.00 C ATOM 403 O GLN A 30 -2.692 5.587 -0.371 1.00 0.00 O ATOM 404 CB GLN A 30 0.264 4.208 0.097 1.00 0.00 C ATOM 405 CG GLN A 30 0.673 2.962 0.865 1.00 0.00 C ATOM 406 CD GLN A 30 2.161 2.914 1.151 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.653 3.593 2.053 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.887 2.110 0.384 1.00 0.00 N ATOM 0 H GLN A 30 0.397 3.010 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.634 3.296 -0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.106 4.544 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.042 5.005 0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.125 2.924 1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.388 2.078 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.438 1.565 -0.352 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.894 2.037 0.531 1.00 0.00 H new ATOM 417 N GLN A 31 -1.159 6.143 -1.922 1.00 0.00 N ATOM 418 CA GLN A 31 -1.763 7.439 -2.212 1.00 0.00 C ATOM 419 C GLN A 31 -3.276 7.314 -2.359 1.00 0.00 C ATOM 420 O GLN A 31 -4.031 8.136 -1.839 1.00 0.00 O ATOM 421 CB GLN A 31 -1.162 8.030 -3.488 1.00 0.00 C ATOM 422 CG GLN A 31 0.324 8.332 -3.378 1.00 0.00 C ATOM 423 CD GLN A 31 0.826 9.212 -4.506 1.00 0.00 C ATOM 424 OE1 GLN A 31 1.264 10.340 -4.281 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.766 8.698 -5.729 1.00 0.00 N ATOM 0 H GLN A 31 -0.322 5.936 -2.466 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.552 8.106 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.323 7.334 -4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.693 8.948 -3.738 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.522 8.822 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.882 7.396 -3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.395 7.758 -5.870 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.091 9.243 -6.528 1.00 0.00 H new ATOM 434 N THR A 32 -3.713 6.280 -3.071 1.00 0.00 N ATOM 435 CA THR A 32 -5.135 6.048 -3.287 1.00 0.00 C ATOM 436 C THR A 32 -5.927 6.243 -1.999 1.00 0.00 C ATOM 437 O THR A 32 -7.057 6.731 -2.021 1.00 0.00 O ATOM 438 CB THR A 32 -5.397 4.629 -3.828 1.00 0.00 C ATOM 439 OG1 THR A 32 -4.927 3.654 -2.891 1.00 0.00 O ATOM 440 CG2 THR A 32 -4.709 4.425 -5.169 1.00 0.00 C ATOM 0 H THR A 32 -3.102 5.590 -3.508 1.00 0.00 H new ATOM 0 HA THR A 32 -5.465 6.778 -4.026 1.00 0.00 H new ATOM 0 HB THR A 32 -6.471 4.510 -3.968 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.980 3.816 -2.697 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.908 3.416 -5.531 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.091 5.150 -5.888 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.634 4.562 -5.051 1.00 0.00 H new ATOM 448 N HIS A 33 -5.326 5.859 -0.877 1.00 0.00 N ATOM 449 CA HIS A 33 -5.975 5.993 0.422 1.00 0.00 C ATOM 450 C HIS A 33 -6.244 7.460 0.746 1.00 0.00 C ATOM 451 O HIS A 33 -7.293 7.803 1.290 1.00 0.00 O ATOM 452 CB HIS A 33 -5.109 5.367 1.516 1.00 0.00 C ATOM 453 CG HIS A 33 -5.182 3.872 1.555 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.192 3.184 2.194 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.364 2.932 1.028 1.00 0.00 C ATOM 456 CE1 HIS A 33 -5.991 1.886 2.060 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.888 1.706 1.356 1.00 0.00 N ATOM 0 H HIS A 33 -4.391 5.453 -0.842 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.929 5.468 0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.072 5.668 1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.418 5.763 2.483 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.466 3.112 0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.621 1.104 2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.490 0.803 1.098 1.00 0.00 H new