USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 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 53:sc= 0.617 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= -1.1 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.13 K(o=-2.1,f=-8.2!) USER MOD Set 1.4: A 30 GLN :FLIP amide:sc= 0.136 F(o=-3,f=-2.1) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -0.576 X(o=-2.1,f=-2.3) USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= 0.393 (180deg=0.000675) 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 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -119:sc= -2.61! (180deg=-2.73!) 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 31 GLN : amide:sc= -2.35! C(o=-2.3!,f=-3.4!) USER MOD Single : A 32 THR OG1 : rot -79:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.705 -11.030 -4.252 1.00 0.00 N ATOM 82 CA LYS A 9 4.919 -9.979 -3.615 1.00 0.00 C ATOM 83 C LYS A 9 5.256 -9.870 -2.132 1.00 0.00 C ATOM 84 O LYS A 9 4.384 -9.944 -1.266 1.00 0.00 O ATOM 85 CB LYS A 9 3.424 -10.255 -3.791 1.00 0.00 C ATOM 86 CG LYS A 9 2.971 -10.253 -5.241 1.00 0.00 C ATOM 87 CD LYS A 9 1.467 -10.436 -5.355 1.00 0.00 C ATOM 88 CE LYS A 9 0.966 -10.072 -6.745 1.00 0.00 C ATOM 89 NZ LYS A 9 0.672 -8.618 -6.866 1.00 0.00 N ATOM 0 HA LYS A 9 5.167 -9.032 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.187 -11.222 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.857 -9.504 -3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.261 -9.314 -5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.478 -11.052 -5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.207 -11.471 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.966 -9.815 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.714 -10.354 -7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.065 -10.644 -6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.263 -8.488 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.676 -8.183 -5.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.397 -8.165 -7.458 1.00 0.00 H new ATOM 103 N PRO A 10 6.551 -9.690 -1.830 1.00 0.00 N ATOM 104 CA PRO A 10 7.032 -9.565 -0.451 1.00 0.00 C ATOM 105 C PRO A 10 6.596 -8.256 0.199 1.00 0.00 C ATOM 106 O PRO A 10 6.928 -7.984 1.353 1.00 0.00 O ATOM 107 CB PRO A 10 8.554 -9.607 -0.601 1.00 0.00 C ATOM 108 CG PRO A 10 8.812 -9.126 -1.987 1.00 0.00 C ATOM 109 CD PRO A 10 7.644 -9.593 -2.811 1.00 0.00 C ATOM 0 HA PRO A 10 6.632 -10.348 0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.042 -8.970 0.136 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.938 -10.616 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.899 -8.040 -2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.748 -9.530 -2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.407 -8.888 -3.608 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.845 -10.554 -3.285 1.00 0.00 H new ATOM 117 N PHE A 11 5.852 -7.449 -0.549 1.00 0.00 N ATOM 118 CA PHE A 11 5.372 -6.167 -0.046 1.00 0.00 C ATOM 119 C PHE A 11 3.847 -6.138 0.001 1.00 0.00 C ATOM 120 O PHE A 11 3.179 -6.432 -0.989 1.00 0.00 O ATOM 121 CB PHE A 11 5.888 -5.025 -0.923 1.00 0.00 C ATOM 122 CG PHE A 11 7.347 -4.728 -0.723 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.313 -5.437 -1.419 1.00 0.00 C ATOM 124 CD2 PHE A 11 7.753 -3.742 0.161 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.656 -5.166 -1.238 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.094 -3.466 0.346 1.00 0.00 C ATOM 127 CZ PHE A 11 10.048 -4.181 -0.354 1.00 0.00 C ATOM 0 H PHE A 11 5.568 -7.660 -1.506 1.00 0.00 H new ATOM 0 HA PHE A 11 5.752 -6.037 0.967 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.717 -5.275 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.310 -4.125 -0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.013 -6.210 -2.111 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.012 -3.182 0.712 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.399 -5.725 -1.788 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.397 -2.693 1.037 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.097 -3.969 -0.210 1.00 0.00 H new ATOM 137 N GLY A 12 3.303 -5.781 1.161 1.00 0.00 N ATOM 138 CA GLY A 12 1.861 -5.721 1.316 1.00 0.00 C ATOM 139 C GLY A 12 1.400 -4.425 1.952 1.00 0.00 C ATOM 140 O GLY A 12 2.074 -3.880 2.827 1.00 0.00 O ATOM 0 H GLY A 12 3.835 -5.533 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.389 -5.831 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.529 -6.560 1.927 1.00 0.00 H new ATOM 144 N CYS A 13 0.249 -3.927 1.511 1.00 0.00 N ATOM 145 CA CYS A 13 -0.301 -2.686 2.041 1.00 0.00 C ATOM 146 C CYS A 13 -0.876 -2.898 3.438 1.00 0.00 C ATOM 147 O CYS A 13 -1.131 -4.029 3.851 1.00 0.00 O ATOM 148 CB CYS A 13 -1.385 -2.145 1.107 1.00 0.00 C ATOM 149 SG CYS A 13 -2.093 -0.551 1.635 1.00 0.00 S ATOM 0 H CYS A 13 -0.321 -4.365 0.787 1.00 0.00 H new ATOM 0 HA CYS A 13 0.508 -1.958 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.965 -2.031 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.187 -2.880 1.034 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.134 0.303 1.841 1.00 0.00 H new ATOM 154 N SER A 14 -1.079 -1.801 4.161 1.00 0.00 N ATOM 155 CA SER A 14 -1.622 -1.867 5.513 1.00 0.00 C ATOM 156 C SER A 14 -3.113 -1.543 5.517 1.00 0.00 C ATOM 157 O SER A 14 -3.889 -2.150 6.256 1.00 0.00 O ATOM 158 CB SER A 14 -0.876 -0.897 6.432 1.00 0.00 C ATOM 159 OG SER A 14 -1.416 -0.919 7.742 1.00 0.00 O ATOM 0 H SER A 14 -0.876 -0.857 3.833 1.00 0.00 H new ATOM 0 HA SER A 14 -1.488 -2.884 5.882 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.180 -1.163 6.466 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.937 0.113 6.027 1.00 0.00 H new ATOM 0 HG SER A 14 -0.921 -0.292 8.310 1.00 0.00 H new ATOM 165 N CYS A 15 -3.505 -0.584 4.686 1.00 0.00 N ATOM 166 CA CYS A 15 -4.903 -0.178 4.593 1.00 0.00 C ATOM 167 C CYS A 15 -5.743 -1.268 3.935 1.00 0.00 C ATOM 168 O CYS A 15 -6.848 -1.573 4.386 1.00 0.00 O ATOM 169 CB CYS A 15 -5.026 1.125 3.801 1.00 0.00 C ATOM 170 SG CYS A 15 -4.684 2.612 4.771 1.00 0.00 S ATOM 0 H CYS A 15 -2.875 -0.073 4.067 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.277 -0.017 5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.339 1.090 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.034 1.195 3.391 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.811 3.662 4.015 1.00 0.00 H new ATOM 176 N CYS A 16 -5.214 -1.851 2.865 1.00 0.00 N ATOM 177 CA CYS A 16 -5.914 -2.906 2.142 1.00 0.00 C ATOM 178 C CYS A 16 -5.142 -4.220 2.215 1.00 0.00 C ATOM 179 O CYS A 16 -4.069 -4.288 2.813 1.00 0.00 O ATOM 180 CB CYS A 16 -6.119 -2.502 0.681 1.00 0.00 C ATOM 181 SG CYS A 16 -4.577 -2.380 -0.281 1.00 0.00 S ATOM 0 H CYS A 16 -4.301 -1.610 2.479 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.887 -3.050 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.776 -3.229 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.631 -1.540 0.650 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.740 -1.601 0.337 1.00 0.00 H new ATOM 186 N GLU A 17 -5.698 -5.261 1.601 1.00 0.00 N ATOM 187 CA GLU A 17 -5.061 -6.573 1.597 1.00 0.00 C ATOM 188 C GLU A 17 -4.366 -6.836 0.265 1.00 0.00 C ATOM 189 O GLU A 17 -4.234 -7.982 -0.164 1.00 0.00 O ATOM 190 CB GLU A 17 -6.096 -7.667 1.870 1.00 0.00 C ATOM 191 CG GLU A 17 -6.298 -7.957 3.348 1.00 0.00 C ATOM 192 CD GLU A 17 -7.487 -8.862 3.607 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.631 -8.361 3.588 1.00 0.00 O ATOM 194 OE2 GLU A 17 -7.274 -10.073 3.827 1.00 0.00 O ATOM 0 H GLU A 17 -6.586 -5.221 1.101 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.310 -6.587 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.049 -7.371 1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.786 -8.583 1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.398 -8.422 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.438 -7.018 3.883 1.00 0.00 H new ATOM 201 N LYS A 18 -3.924 -5.766 -0.387 1.00 0.00 N ATOM 202 CA LYS A 18 -3.241 -5.878 -1.670 1.00 0.00 C ATOM 203 C LYS A 18 -1.728 -5.920 -1.480 1.00 0.00 C ATOM 204 O LYS A 18 -1.200 -5.375 -0.512 1.00 0.00 O ATOM 205 CB LYS A 18 -3.620 -4.705 -2.577 1.00 0.00 C ATOM 206 CG LYS A 18 -5.106 -4.627 -2.882 1.00 0.00 C ATOM 207 CD LYS A 18 -5.473 -3.303 -3.530 1.00 0.00 C ATOM 208 CE LYS A 18 -6.918 -3.297 -4.007 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.332 -1.957 -4.505 1.00 0.00 N ATOM 0 H LYS A 18 -4.027 -4.810 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.556 -6.809 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.305 -3.775 -2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.069 -4.788 -3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.386 -5.447 -3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.675 -4.752 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.321 -2.493 -2.817 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.809 -3.113 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.041 -4.033 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.572 -3.598 -3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.322 -1.995 -4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.239 -1.258 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.725 -1.680 -5.303 1.00 0.00 H new ATOM 223 N ALA A 19 -1.037 -6.569 -2.412 1.00 0.00 N ATOM 224 CA ALA A 19 0.415 -6.678 -2.348 1.00 0.00 C ATOM 225 C ALA A 19 1.050 -6.338 -3.692 1.00 0.00 C ATOM 226 O ALA A 19 0.435 -6.516 -4.744 1.00 0.00 O ATOM 227 CB ALA A 19 0.820 -8.077 -1.910 1.00 0.00 C ATOM 0 H ALA A 19 -1.459 -7.027 -3.220 1.00 0.00 H new ATOM 0 HA ALA A 19 0.777 -5.960 -1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.907 -8.144 -1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.404 -8.284 -0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.440 -8.807 -2.625 1.00 0.00 H new ATOM 233 N PHE A 20 2.284 -5.847 -3.651 1.00 0.00 N ATOM 234 CA PHE A 20 3.003 -5.481 -4.866 1.00 0.00 C ATOM 235 C PHE A 20 4.409 -6.073 -4.866 1.00 0.00 C ATOM 236 O PHE A 20 4.943 -6.432 -3.817 1.00 0.00 O ATOM 237 CB PHE A 20 3.078 -3.958 -4.999 1.00 0.00 C ATOM 238 CG PHE A 20 1.732 -3.295 -5.065 1.00 0.00 C ATOM 239 CD1 PHE A 20 0.904 -3.267 -3.954 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.294 -2.700 -6.237 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.335 -2.658 -4.012 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.056 -2.089 -6.300 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.759 -2.067 -5.186 1.00 0.00 C ATOM 0 H PHE A 20 2.807 -5.693 -2.789 1.00 0.00 H new ATOM 0 HA PHE A 20 2.458 -5.887 -5.718 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.632 -3.554 -4.152 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.642 -3.707 -5.897 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.231 -3.726 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.927 -2.714 -7.112 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.972 -2.644 -3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.274 -1.629 -7.220 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.726 -1.589 -5.232 1.00 0.00 H new ATOM 253 N SER A 21 5.003 -6.171 -6.051 1.00 0.00 N ATOM 254 CA SER A 21 6.346 -6.723 -6.189 1.00 0.00 C ATOM 255 C SER A 21 7.402 -5.667 -5.878 1.00 0.00 C ATOM 256 O SER A 21 8.357 -5.925 -5.146 1.00 0.00 O ATOM 257 CB SER A 21 6.553 -7.267 -7.604 1.00 0.00 C ATOM 258 OG SER A 21 7.775 -7.979 -7.703 1.00 0.00 O ATOM 0 H SER A 21 4.576 -5.876 -6.929 1.00 0.00 H new ATOM 0 HA SER A 21 6.452 -7.539 -5.474 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.724 -7.923 -7.870 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.550 -6.443 -8.318 1.00 0.00 H new ATOM 0 HG SER A 21 7.883 -8.318 -8.616 1.00 0.00 H new ATOM 264 N SER A 22 7.223 -4.476 -6.441 1.00 0.00 N ATOM 265 CA SER A 22 8.162 -3.381 -6.228 1.00 0.00 C ATOM 266 C SER A 22 7.567 -2.328 -5.299 1.00 0.00 C ATOM 267 O SER A 22 6.378 -2.016 -5.375 1.00 0.00 O ATOM 268 CB SER A 22 8.544 -2.741 -7.564 1.00 0.00 C ATOM 269 OG SER A 22 9.163 -3.683 -8.422 1.00 0.00 O ATOM 0 H SER A 22 6.436 -4.245 -7.048 1.00 0.00 H new ATOM 0 HA SER A 22 9.057 -3.789 -5.760 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.653 -2.337 -8.045 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.220 -1.904 -7.390 1.00 0.00 H new ATOM 0 HG SER A 22 9.396 -3.250 -9.270 1.00 0.00 H new ATOM 275 N LYS A 23 8.402 -1.783 -4.420 1.00 0.00 N ATOM 276 CA LYS A 23 7.961 -0.764 -3.475 1.00 0.00 C ATOM 277 C LYS A 23 7.410 0.456 -4.208 1.00 0.00 C ATOM 278 O LYS A 23 6.288 0.892 -3.950 1.00 0.00 O ATOM 279 CB LYS A 23 9.119 -0.346 -2.567 1.00 0.00 C ATOM 280 CG LYS A 23 8.672 0.333 -1.284 1.00 0.00 C ATOM 281 CD LYS A 23 9.807 1.112 -0.640 1.00 0.00 C ATOM 282 CE LYS A 23 9.457 1.539 0.777 1.00 0.00 C ATOM 283 NZ LYS A 23 8.454 2.640 0.793 1.00 0.00 N ATOM 0 H LYS A 23 9.389 -2.030 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 23 7.165 -1.190 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.709 -1.228 -2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.775 0.330 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.843 1.007 -1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.301 -0.417 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.708 0.498 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.032 1.993 -1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.066 0.684 1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.361 1.864 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.864 3.477 1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.186 2.879 -0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.611 2.334 1.319 1.00 0.00 H new ATOM 297 N SER A 24 8.206 1.000 -5.123 1.00 0.00 N ATOM 298 CA SER A 24 7.799 2.171 -5.891 1.00 0.00 C ATOM 299 C SER A 24 6.325 2.081 -6.277 1.00 0.00 C ATOM 300 O SER A 24 5.566 3.034 -6.096 1.00 0.00 O ATOM 301 CB SER A 24 8.660 2.307 -7.148 1.00 0.00 C ATOM 302 OG SER A 24 9.940 2.826 -6.835 1.00 0.00 O ATOM 0 H SER A 24 9.136 0.649 -5.351 1.00 0.00 H new ATOM 0 HA SER A 24 7.940 3.053 -5.266 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.766 1.334 -7.627 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.163 2.962 -7.864 1.00 0.00 H new ATOM 0 HG SER A 24 10.472 2.902 -7.655 1.00 0.00 H new ATOM 308 N TYR A 25 5.929 0.931 -6.810 1.00 0.00 N ATOM 309 CA TYR A 25 4.547 0.717 -7.224 1.00 0.00 C ATOM 310 C TYR A 25 3.604 0.777 -6.027 1.00 0.00 C ATOM 311 O TYR A 25 2.600 1.491 -6.048 1.00 0.00 O ATOM 312 CB TYR A 25 4.408 -0.634 -7.929 1.00 0.00 C ATOM 313 CG TYR A 25 4.629 -0.562 -9.423 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.840 0.257 -10.223 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.624 -1.313 -10.036 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.037 0.325 -11.589 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.829 -1.250 -11.401 1.00 0.00 C ATOM 318 CZ TYR A 25 5.033 -0.430 -12.173 1.00 0.00 C ATOM 319 OH TYR A 25 5.233 -0.365 -13.533 1.00 0.00 O ATOM 0 H TYR A 25 6.545 0.133 -6.966 1.00 0.00 H new ATOM 0 HA TYR A 25 4.275 1.512 -7.918 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.123 -1.335 -7.498 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.413 -1.035 -7.736 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.060 0.850 -9.769 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.248 -1.958 -9.435 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.415 0.966 -12.196 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.608 -1.840 -11.861 1.00 0.00 H new ATOM 0 HH TYR A 25 5.973 -0.957 -13.783 1.00 0.00 H new ATOM 329 N LEU A 26 3.933 0.024 -4.984 1.00 0.00 N ATOM 330 CA LEU A 26 3.117 -0.009 -3.775 1.00 0.00 C ATOM 331 C LEU A 26 2.844 1.402 -3.264 1.00 0.00 C ATOM 332 O LEU A 26 1.711 1.740 -2.918 1.00 0.00 O ATOM 333 CB LEU A 26 3.811 -0.832 -2.689 1.00 0.00 C ATOM 334 CG LEU A 26 3.217 -0.726 -1.284 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.834 -1.358 -1.240 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.138 -1.383 -0.265 1.00 0.00 C ATOM 0 H LEU A 26 4.760 -0.573 -4.951 1.00 0.00 H new ATOM 0 HA LEU A 26 2.164 -0.477 -4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.796 -1.880 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.857 -0.528 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 26 3.120 0.329 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.427 -1.273 -0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.177 -0.844 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.906 -2.410 -1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.700 -1.298 0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.267 -2.436 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.108 -0.886 -0.278 1.00 0.00 H new ATOM 348 N LEU A 27 3.888 2.222 -3.220 1.00 0.00 N ATOM 349 CA LEU A 27 3.762 3.598 -2.754 1.00 0.00 C ATOM 350 C LEU A 27 2.662 4.332 -3.514 1.00 0.00 C ATOM 351 O LEU A 27 1.690 4.802 -2.922 1.00 0.00 O ATOM 352 CB LEU A 27 5.091 4.337 -2.917 1.00 0.00 C ATOM 353 CG LEU A 27 6.236 3.865 -2.020 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.541 4.533 -2.424 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.920 4.148 -0.559 1.00 0.00 C ATOM 0 H LEU A 27 4.832 1.957 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 27 3.494 3.574 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.409 4.247 -3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.920 5.397 -2.727 1.00 0.00 H new ATOM 0 HG LEU A 27 6.349 2.788 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.344 4.185 -1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.775 4.279 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.441 5.614 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.746 3.806 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.779 5.220 -0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.009 3.622 -0.275 1.00 0.00 H new ATOM 367 N VAL A 28 2.820 4.425 -4.831 1.00 0.00 N ATOM 368 CA VAL A 28 1.839 5.098 -5.673 1.00 0.00 C ATOM 369 C VAL A 28 0.427 4.612 -5.368 1.00 0.00 C ATOM 370 O VAL A 28 -0.518 5.401 -5.327 1.00 0.00 O ATOM 371 CB VAL A 28 2.136 4.874 -7.168 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.072 5.540 -8.029 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.521 5.395 -7.520 1.00 0.00 C ATOM 0 H VAL A 28 3.619 4.042 -5.337 1.00 0.00 H new ATOM 0 HA VAL A 28 1.909 6.163 -5.452 1.00 0.00 H new ATOM 0 HB VAL A 28 2.114 3.803 -7.369 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.298 5.371 -9.082 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.096 5.115 -7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.059 6.611 -7.828 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.714 5.228 -8.580 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.574 6.462 -7.305 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.269 4.868 -6.928 1.00 0.00 H new ATOM 383 N HIS A 29 0.289 3.307 -5.154 1.00 0.00 N ATOM 384 CA HIS A 29 -1.009 2.715 -4.852 1.00 0.00 C ATOM 385 C HIS A 29 -1.576 3.283 -3.554 1.00 0.00 C ATOM 386 O HIS A 29 -2.652 3.881 -3.546 1.00 0.00 O ATOM 387 CB HIS A 29 -0.888 1.195 -4.746 1.00 0.00 C ATOM 388 CG HIS A 29 -1.920 0.572 -3.857 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.189 0.248 -4.289 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.864 0.211 -2.554 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.869 -0.283 -3.289 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.088 -0.317 -2.225 1.00 0.00 N ATOM 0 H HIS A 29 1.060 2.640 -5.184 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.691 2.962 -5.666 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.970 0.762 -5.743 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.103 0.943 -4.370 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.015 0.318 -1.896 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.891 -0.630 -3.334 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.351 -0.677 -1.308 1.00 0.00 H new ATOM 400 N GLN A 30 -0.845 3.091 -2.461 1.00 0.00 N ATOM 401 CA GLN A 30 -1.277 3.583 -1.158 1.00 0.00 C ATOM 402 C GLN A 30 -1.852 4.991 -1.271 1.00 0.00 C ATOM 403 O GLN A 30 -2.864 5.309 -0.647 1.00 0.00 O ATOM 404 CB GLN A 30 -0.106 3.575 -0.173 1.00 0.00 C ATOM 405 CG GLN A 30 0.575 2.223 -0.049 1.00 0.00 C ATOM 406 CD GLN A 30 1.178 1.996 1.324 1.00 0.00 C ATOM 407 OE1 GLN A 30 0.988 0.798 1.864 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 1.807 2.888 1.893 1.00 0.00 N flip ATOM 0 H GLN A 30 0.048 2.599 -2.452 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.059 2.920 -0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.629 4.315 -0.489 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.466 3.883 0.809 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.149 1.435 -0.258 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.358 2.145 -0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.929 3.794 1.441 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.206 2.721 2.817 1.00 0.00 H new ATOM 417 N GLN A 31 -1.200 5.829 -2.070 1.00 0.00 N ATOM 418 CA GLN A 31 -1.647 7.204 -2.263 1.00 0.00 C ATOM 419 C GLN A 31 -3.169 7.278 -2.320 1.00 0.00 C ATOM 420 O GLN A 31 -3.781 8.170 -1.730 1.00 0.00 O ATOM 421 CB GLN A 31 -1.048 7.781 -3.547 1.00 0.00 C ATOM 422 CG GLN A 31 0.472 7.794 -3.557 1.00 0.00 C ATOM 423 CD GLN A 31 1.043 8.280 -4.875 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.355 8.289 -5.896 1.00 0.00 O ATOM 425 NE2 GLN A 31 2.306 8.687 -4.859 1.00 0.00 N ATOM 0 H GLN A 31 -0.361 5.581 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.304 7.794 -1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.404 7.199 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.413 8.799 -3.683 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.831 8.434 -2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.841 6.789 -3.354 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.839 8.662 -3.990 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.744 9.025 -5.716 1.00 0.00 H new ATOM 434 N THR A 32 -3.777 6.335 -3.033 1.00 0.00 N ATOM 435 CA THR A 32 -5.227 6.295 -3.168 1.00 0.00 C ATOM 436 C THR A 32 -5.911 6.538 -1.828 1.00 0.00 C ATOM 437 O THR A 32 -6.829 7.353 -1.727 1.00 0.00 O ATOM 438 CB THR A 32 -5.701 4.943 -3.736 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.241 3.874 -2.902 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.190 4.743 -5.154 1.00 0.00 C ATOM 0 H THR A 32 -3.287 5.589 -3.526 1.00 0.00 H new ATOM 0 HA THR A 32 -5.502 7.089 -3.862 1.00 0.00 H new ATOM 0 HB THR A 32 -6.791 4.944 -3.757 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.300 3.686 -3.100 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.537 3.782 -5.534 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.566 5.543 -5.792 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.100 4.761 -5.154 1.00 0.00 H new ATOM 448 N HIS A 33 -5.459 5.827 -0.800 1.00 0.00 N ATOM 449 CA HIS A 33 -6.027 5.967 0.536 1.00 0.00 C ATOM 450 C HIS A 33 -5.873 7.397 1.044 1.00 0.00 C ATOM 451 O HIS A 33 -6.779 7.943 1.674 1.00 0.00 O ATOM 452 CB HIS A 33 -5.354 4.994 1.504 1.00 0.00 C ATOM 453 CG HIS A 33 -5.543 3.555 1.135 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.777 2.941 1.108 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.645 2.608 0.775 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.629 1.678 0.748 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.345 1.451 0.540 1.00 0.00 N ATOM 0 H HIS A 33 -4.701 5.148 -0.867 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.090 5.733 0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.287 5.213 1.543 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.750 5.159 2.506 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.576 2.739 0.689 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.424 0.954 0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.939 0.561 0.252 1.00 0.00 H new