USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 159 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 28 CYS SG : rot 112:sc= -1.36 USER MOD Set 1.2: A 32 GLN : amide:sc= -1.89 K(o=-3.2,f=-8.2!) USER MOD Set 2.1: A 15 CYS SG : rot 5:sc= 0.0238 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.161 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.27 K(o=-1.1,f=-3.3) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.435 (180deg=-1.09) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0127) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.242 K(o=-0.24,f=-2.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.513 -10.209 -2.804 1.00 0.00 N ATOM 100 CA LYS A 11 -3.412 -9.070 -2.654 1.00 0.00 C ATOM 101 C LYS A 11 -3.767 -8.474 -4.012 1.00 0.00 C ATOM 102 O LYS A 11 -3.074 -8.683 -5.009 1.00 0.00 O ATOM 103 CB LYS A 11 -2.769 -8.000 -1.768 1.00 0.00 C ATOM 104 CG LYS A 11 -3.067 -8.176 -0.289 1.00 0.00 C ATOM 105 CD LYS A 11 -2.094 -7.390 0.574 1.00 0.00 C ATOM 106 CE LYS A 11 -2.341 -7.632 2.055 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.770 -6.544 2.897 1.00 0.00 N ATOM 0 HA LYS A 11 -4.329 -9.423 -2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.689 -8.017 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.119 -7.018 -2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.086 -7.849 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.013 -9.233 -0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.072 -7.675 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.191 -6.326 0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.413 -7.708 2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.900 -8.586 2.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.192 -6.582 3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.740 -6.667 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.978 -5.623 2.462 1.00 0.00 H new ATOM 121 N PRO A 12 -4.870 -7.713 -4.055 1.00 0.00 N ATOM 122 CA PRO A 12 -5.341 -7.070 -5.286 1.00 0.00 C ATOM 123 C PRO A 12 -4.423 -5.937 -5.735 1.00 0.00 C ATOM 124 O PRO A 12 -4.471 -5.506 -6.887 1.00 0.00 O ATOM 125 CB PRO A 12 -6.716 -6.521 -4.896 1.00 0.00 C ATOM 126 CG PRO A 12 -6.644 -6.332 -3.420 1.00 0.00 C ATOM 127 CD PRO A 12 -5.744 -7.421 -2.906 1.00 0.00 C ATOM 0 HA PRO A 12 -5.367 -7.765 -6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.926 -5.581 -5.406 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.511 -7.215 -5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.247 -5.348 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.634 -6.399 -2.969 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.171 -7.093 -2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.311 -8.300 -2.599 1.00 0.00 H new ATOM 135 N PHE A 13 -3.588 -5.459 -4.818 1.00 0.00 N ATOM 136 CA PHE A 13 -2.660 -4.376 -5.120 1.00 0.00 C ATOM 137 C PHE A 13 -1.432 -4.445 -4.217 1.00 0.00 C ATOM 138 O PHE A 13 -1.521 -4.224 -3.009 1.00 0.00 O ATOM 139 CB PHE A 13 -3.352 -3.022 -4.955 1.00 0.00 C ATOM 140 CG PHE A 13 -4.541 -2.843 -5.855 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.750 -3.451 -5.558 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.450 -2.065 -6.998 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.845 -3.289 -6.385 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.543 -1.899 -7.829 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.742 -2.511 -7.521 1.00 0.00 C ATOM 0 H PHE A 13 -3.535 -5.805 -3.860 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.336 -4.487 -6.155 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.671 -2.910 -3.919 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.632 -2.228 -5.155 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.838 -4.059 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.515 -1.583 -7.243 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.781 -3.771 -6.143 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.459 -1.291 -8.718 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.597 -2.381 -8.167 1.00 0.00 H new ATOM 155 N LYS A 14 -0.284 -4.754 -4.812 1.00 0.00 N ATOM 156 CA LYS A 14 0.964 -4.853 -4.065 1.00 0.00 C ATOM 157 C LYS A 14 2.068 -4.048 -4.742 1.00 0.00 C ATOM 158 O LYS A 14 1.962 -3.696 -5.917 1.00 0.00 O ATOM 159 CB LYS A 14 1.390 -6.317 -3.935 1.00 0.00 C ATOM 160 CG LYS A 14 1.148 -7.134 -5.192 1.00 0.00 C ATOM 161 CD LYS A 14 1.440 -8.608 -4.964 1.00 0.00 C ATOM 162 CE LYS A 14 1.651 -9.345 -6.277 1.00 0.00 C ATOM 163 NZ LYS A 14 0.363 -9.628 -6.968 1.00 0.00 N ATOM 0 H LYS A 14 -0.193 -4.940 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 14 0.797 -4.441 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.450 -6.357 -3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.848 -6.772 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.113 -7.012 -5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.778 -6.758 -5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.328 -8.712 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.613 -9.063 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.290 -8.749 -6.929 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.175 -10.282 -6.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.550 -10.131 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.237 -10.218 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.125 -8.733 -7.172 1.00 0.00 H new ATOM 177 N CYS A 15 3.129 -3.761 -3.994 1.00 0.00 N ATOM 178 CA CYS A 15 4.254 -2.999 -4.522 1.00 0.00 C ATOM 179 C CYS A 15 5.079 -3.845 -5.487 1.00 0.00 C ATOM 180 O CYS A 15 5.167 -5.064 -5.340 1.00 0.00 O ATOM 181 CB CYS A 15 5.139 -2.499 -3.379 1.00 0.00 C ATOM 182 SG CYS A 15 6.461 -1.362 -3.905 1.00 0.00 S ATOM 0 H CYS A 15 3.233 -4.045 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 15 3.857 -2.142 -5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.513 -1.995 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.590 -3.357 -2.881 1.00 0.00 H new ATOM 0 HG CYS A 15 6.333 -1.105 -5.173 1.00 0.00 H new ATOM 187 N GLU A 16 5.682 -3.190 -6.474 1.00 0.00 N ATOM 188 CA GLU A 16 6.499 -3.882 -7.463 1.00 0.00 C ATOM 189 C GLU A 16 7.958 -3.939 -7.020 1.00 0.00 C ATOM 190 O GLU A 16 8.718 -4.802 -7.459 1.00 0.00 O ATOM 191 CB GLU A 16 6.394 -3.186 -8.822 1.00 0.00 C ATOM 192 CG GLU A 16 7.353 -2.018 -8.983 1.00 0.00 C ATOM 193 CD GLU A 16 6.835 -0.746 -8.340 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.459 -0.794 -7.150 1.00 0.00 O ATOM 195 OE2 GLU A 16 6.806 0.297 -9.026 1.00 0.00 O ATOM 0 H GLU A 16 5.620 -2.181 -6.610 1.00 0.00 H new ATOM 0 HA GLU A 16 6.125 -4.902 -7.555 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.586 -3.914 -9.610 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.373 -2.829 -8.960 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.315 -2.279 -8.541 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.528 -1.839 -10.044 1.00 0.00 H new ATOM 202 N GLU A 17 8.342 -3.012 -6.147 1.00 0.00 N ATOM 203 CA GLU A 17 9.710 -2.956 -5.645 1.00 0.00 C ATOM 204 C GLU A 17 9.974 -4.088 -4.656 1.00 0.00 C ATOM 205 O GLU A 17 10.805 -4.962 -4.903 1.00 0.00 O ATOM 206 CB GLU A 17 9.976 -1.606 -4.975 1.00 0.00 C ATOM 207 CG GLU A 17 10.178 -0.467 -5.960 1.00 0.00 C ATOM 208 CD GLU A 17 11.552 -0.488 -6.602 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.893 -1.505 -7.242 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.285 0.514 -6.465 1.00 0.00 O ATOM 0 H GLU A 17 7.725 -2.290 -5.773 1.00 0.00 H new ATOM 0 HA GLU A 17 10.386 -3.073 -6.492 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.139 -1.364 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.861 -1.691 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.417 -0.525 -6.738 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.036 0.483 -5.445 1.00 0.00 H new ATOM 217 N CYS A 18 9.261 -4.064 -3.535 1.00 0.00 N ATOM 218 CA CYS A 18 9.417 -5.086 -2.508 1.00 0.00 C ATOM 219 C CYS A 18 8.297 -6.119 -2.593 1.00 0.00 C ATOM 220 O CYS A 18 8.550 -7.321 -2.653 1.00 0.00 O ATOM 221 CB CYS A 18 9.430 -4.445 -1.119 1.00 0.00 C ATOM 222 SG CYS A 18 8.064 -3.276 -0.827 1.00 0.00 S ATOM 0 H CYS A 18 8.569 -3.347 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 18 10.368 -5.592 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.387 -5.233 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.377 -3.923 -0.980 1.00 0.00 H new ATOM 0 HG CYS A 18 8.160 -2.788 0.374 1.00 0.00 H new ATOM 227 N GLY A 19 7.057 -5.639 -2.597 1.00 0.00 N ATOM 228 CA GLY A 19 5.916 -6.534 -2.675 1.00 0.00 C ATOM 229 C GLY A 19 4.892 -6.262 -1.591 1.00 0.00 C ATOM 230 O GLY A 19 4.048 -7.109 -1.298 1.00 0.00 O ATOM 0 H GLY A 19 6.822 -4.648 -2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.443 -6.431 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.260 -7.565 -2.595 1.00 0.00 H new ATOM 234 N LYS A 20 4.965 -5.078 -0.993 1.00 0.00 N ATOM 235 CA LYS A 20 4.038 -4.696 0.065 1.00 0.00 C ATOM 236 C LYS A 20 2.609 -5.090 -0.295 1.00 0.00 C ATOM 237 O LYS A 20 2.301 -5.352 -1.457 1.00 0.00 O ATOM 238 CB LYS A 20 4.114 -3.189 0.319 1.00 0.00 C ATOM 239 CG LYS A 20 3.849 -2.801 1.764 1.00 0.00 C ATOM 240 CD LYS A 20 5.137 -2.736 2.568 1.00 0.00 C ATOM 241 CE LYS A 20 4.858 -2.559 4.053 1.00 0.00 C ATOM 242 NZ LYS A 20 4.394 -3.825 4.685 1.00 0.00 N ATOM 0 H LYS A 20 5.658 -4.366 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 20 4.325 -5.226 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.102 -2.830 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.392 -2.684 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.349 -1.833 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.172 -3.524 2.218 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.712 -3.649 2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.749 -1.908 2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.762 -2.213 4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.102 -1.786 4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.312 -3.690 5.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.466 -4.088 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.079 -4.582 4.489 1.00 0.00 H new ATOM 256 N GLY A 21 1.739 -5.129 0.710 1.00 0.00 N ATOM 257 CA GLY A 21 0.353 -5.490 0.477 1.00 0.00 C ATOM 258 C GLY A 21 -0.591 -4.319 0.663 1.00 0.00 C ATOM 259 O GLY A 21 -0.433 -3.526 1.592 1.00 0.00 O ATOM 0 H GLY A 21 1.969 -4.917 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.248 -5.880 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.070 -6.292 1.159 1.00 0.00 H new ATOM 263 N PHE A 22 -1.575 -4.207 -0.223 1.00 0.00 N ATOM 264 CA PHE A 22 -2.547 -3.122 -0.154 1.00 0.00 C ATOM 265 C PHE A 22 -3.895 -3.563 -0.715 1.00 0.00 C ATOM 266 O PHE A 22 -4.017 -4.645 -1.290 1.00 0.00 O ATOM 267 CB PHE A 22 -2.036 -1.902 -0.922 1.00 0.00 C ATOM 268 CG PHE A 22 -0.621 -1.529 -0.582 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.304 -1.031 0.671 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.392 -1.675 -1.517 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.997 -0.687 0.987 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.694 -1.334 -1.207 1.00 0.00 C ATOM 273 CZ PHE A 22 1.997 -0.838 0.047 1.00 0.00 C ATOM 0 H PHE A 22 -1.720 -4.855 -0.998 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.680 -2.853 0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.104 -2.101 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.687 -1.053 -0.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.082 -0.910 1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.160 -2.060 -2.499 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.231 -0.301 1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.474 -1.455 -1.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.014 -0.569 0.291 1.00 0.00 H new ATOM 283 N TYR A 23 -4.905 -2.717 -0.545 1.00 0.00 N ATOM 284 CA TYR A 23 -6.246 -3.020 -1.032 1.00 0.00 C ATOM 285 C TYR A 23 -6.691 -1.998 -2.074 1.00 0.00 C ATOM 286 O TYR A 23 -7.416 -2.326 -3.014 1.00 0.00 O ATOM 287 CB TYR A 23 -7.240 -3.044 0.131 1.00 0.00 C ATOM 288 CG TYR A 23 -6.845 -3.988 1.244 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.506 -5.309 0.975 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.813 -3.560 2.566 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.146 -6.175 1.989 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.453 -4.419 3.586 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.120 -5.725 3.293 1.00 0.00 C ATOM 294 OH TYR A 23 -5.762 -6.584 4.306 1.00 0.00 O ATOM 0 H TYR A 23 -4.821 -1.816 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.221 -4.004 -1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.336 -2.037 0.537 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.222 -3.331 -0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.524 -5.664 -0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.074 -2.538 2.800 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.886 -7.199 1.762 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.432 -4.070 4.608 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.794 -6.110 5.163 1.00 0.00 H new ATOM 304 N THR A 24 -6.250 -0.755 -1.901 1.00 0.00 N ATOM 305 CA THR A 24 -6.601 0.316 -2.824 1.00 0.00 C ATOM 306 C THR A 24 -5.374 0.821 -3.574 1.00 0.00 C ATOM 307 O THR A 24 -4.298 0.967 -2.995 1.00 0.00 O ATOM 308 CB THR A 24 -7.262 1.497 -2.089 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.348 2.054 -1.137 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.531 1.052 -1.379 1.00 0.00 C ATOM 0 H THR A 24 -5.649 -0.466 -1.129 1.00 0.00 H new ATOM 0 HA THR A 24 -7.312 -0.102 -3.537 1.00 0.00 H new ATOM 0 HB THR A 24 -7.525 2.254 -2.828 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.775 2.805 -0.675 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.979 1.904 -0.867 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.236 0.655 -2.109 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.288 0.278 -0.651 1.00 0.00 H new ATOM 318 N ASN A 25 -5.543 1.086 -4.865 1.00 0.00 N ATOM 319 CA ASN A 25 -4.447 1.575 -5.694 1.00 0.00 C ATOM 320 C ASN A 25 -3.737 2.747 -5.022 1.00 0.00 C ATOM 321 O ASN A 25 -2.523 2.716 -4.819 1.00 0.00 O ATOM 322 CB ASN A 25 -4.970 2.002 -7.067 1.00 0.00 C ATOM 323 CG ASN A 25 -3.851 2.248 -8.061 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.949 3.048 -7.812 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.906 1.559 -9.195 1.00 0.00 N ATOM 0 H ASN A 25 -6.427 0.971 -5.360 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.731 0.763 -5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.634 1.230 -7.456 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.564 2.910 -6.960 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.182 1.682 -9.902 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.673 0.906 -9.359 1.00 0.00 H new ATOM 332 N SER A 26 -4.503 3.777 -4.678 1.00 0.00 N ATOM 333 CA SER A 26 -3.947 4.960 -4.031 1.00 0.00 C ATOM 334 C SER A 26 -2.908 4.569 -2.984 1.00 0.00 C ATOM 335 O SER A 26 -1.796 5.097 -2.971 1.00 0.00 O ATOM 336 CB SER A 26 -5.061 5.781 -3.379 1.00 0.00 C ATOM 337 OG SER A 26 -4.635 7.110 -3.129 1.00 0.00 O ATOM 0 H SER A 26 -5.510 3.817 -4.836 1.00 0.00 H new ATOM 0 HA SER A 26 -3.458 5.566 -4.794 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.936 5.792 -4.028 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.364 5.311 -2.444 1.00 0.00 H new ATOM 0 HG SER A 26 -5.365 7.615 -2.714 1.00 0.00 H new ATOM 343 N GLN A 27 -3.280 3.641 -2.108 1.00 0.00 N ATOM 344 CA GLN A 27 -2.381 3.180 -1.057 1.00 0.00 C ATOM 345 C GLN A 27 -1.100 2.602 -1.651 1.00 0.00 C ATOM 346 O GLN A 27 0.004 2.973 -1.251 1.00 0.00 O ATOM 347 CB GLN A 27 -3.074 2.128 -0.189 1.00 0.00 C ATOM 348 CG GLN A 27 -3.818 2.715 1.000 1.00 0.00 C ATOM 349 CD GLN A 27 -2.930 2.885 2.218 1.00 0.00 C ATOM 350 OE1 GLN A 27 -1.742 3.184 2.097 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.504 2.694 3.400 1.00 0.00 N ATOM 0 H GLN A 27 -4.197 3.194 -2.105 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.118 4.037 -0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.776 1.566 -0.805 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.329 1.419 0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.235 3.683 0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.657 2.068 1.254 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.492 2.447 3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.957 2.794 4.255 1.00 0.00 H new ATOM 360 N CYS A 28 -1.255 1.692 -2.606 1.00 0.00 N ATOM 361 CA CYS A 28 -0.110 1.061 -3.254 1.00 0.00 C ATOM 362 C CYS A 28 0.874 2.111 -3.760 1.00 0.00 C ATOM 363 O CYS A 28 2.079 2.009 -3.530 1.00 0.00 O ATOM 364 CB CYS A 28 -0.576 0.180 -4.414 1.00 0.00 C ATOM 365 SG CYS A 28 0.751 -0.337 -5.528 1.00 0.00 S ATOM 0 H CYS A 28 -2.162 1.374 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 28 0.397 0.439 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.063 -0.708 -4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.328 0.722 -4.988 1.00 0.00 H new ATOM 0 HG CYS A 28 0.936 -1.619 -5.418 1.00 0.00 H new ATOM 371 N TYR A 29 0.352 3.117 -4.453 1.00 0.00 N ATOM 372 CA TYR A 29 1.186 4.184 -4.996 1.00 0.00 C ATOM 373 C TYR A 29 1.853 4.977 -3.877 1.00 0.00 C ATOM 374 O TYR A 29 3.035 5.312 -3.958 1.00 0.00 O ATOM 375 CB TYR A 29 0.348 5.119 -5.870 1.00 0.00 C ATOM 376 CG TYR A 29 1.175 6.005 -6.774 1.00 0.00 C ATOM 377 CD1 TYR A 29 1.802 5.489 -7.901 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.330 7.359 -6.500 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.559 6.294 -8.730 1.00 0.00 C ATOM 380 CE2 TYR A 29 2.083 8.172 -7.324 1.00 0.00 C ATOM 381 CZ TYR A 29 2.696 7.635 -8.437 1.00 0.00 C ATOM 382 OH TYR A 29 3.449 8.442 -9.260 1.00 0.00 O ATOM 0 H TYR A 29 -0.643 3.216 -4.652 1.00 0.00 H new ATOM 0 HA TYR A 29 1.965 3.727 -5.607 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.329 4.522 -6.481 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.271 5.746 -5.228 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.696 4.440 -8.133 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.854 7.782 -5.628 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.040 5.876 -9.602 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.191 9.223 -7.098 1.00 0.00 H new ATOM 0 HH TYR A 29 3.443 9.359 -8.914 1.00 0.00 H new ATOM 392 N SER A 30 1.087 5.274 -2.832 1.00 0.00 N ATOM 393 CA SER A 30 1.602 6.030 -1.697 1.00 0.00 C ATOM 394 C SER A 30 2.942 5.467 -1.232 1.00 0.00 C ATOM 395 O SER A 30 3.912 6.206 -1.061 1.00 0.00 O ATOM 396 CB SER A 30 0.598 6.006 -0.543 1.00 0.00 C ATOM 397 OG SER A 30 1.144 6.601 0.621 1.00 0.00 O ATOM 0 H SER A 30 0.107 5.002 -2.748 1.00 0.00 H new ATOM 0 HA SER A 30 1.752 7.061 -2.017 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.309 6.536 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.311 4.977 -0.328 1.00 0.00 H new ATOM 0 HG SER A 30 0.482 6.574 1.343 1.00 0.00 H new ATOM 403 N HIS A 31 2.986 4.155 -1.028 1.00 0.00 N ATOM 404 CA HIS A 31 4.207 3.491 -0.583 1.00 0.00 C ATOM 405 C HIS A 31 5.205 3.364 -1.730 1.00 0.00 C ATOM 406 O HIS A 31 6.381 3.694 -1.580 1.00 0.00 O ATOM 407 CB HIS A 31 3.883 2.108 -0.018 1.00 0.00 C ATOM 408 CG HIS A 31 5.015 1.134 -0.132 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.846 0.819 0.922 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.451 0.403 -1.185 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.746 -0.063 0.523 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.527 -0.332 -0.752 1.00 0.00 N ATOM 0 H HIS A 31 2.191 3.530 -1.163 1.00 0.00 H new ATOM 0 HA HIS A 31 4.657 4.099 0.201 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.606 2.209 1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.015 1.706 -0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.031 0.399 -2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.527 -0.491 1.134 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.069 -0.981 -1.322 1.00 0.00 H new ATOM 420 N GLN A 32 4.728 2.884 -2.874 1.00 0.00 N ATOM 421 CA GLN A 32 5.580 2.712 -4.045 1.00 0.00 C ATOM 422 C GLN A 32 6.535 3.891 -4.200 1.00 0.00 C ATOM 423 O GLN A 32 7.719 3.710 -4.486 1.00 0.00 O ATOM 424 CB GLN A 32 4.726 2.562 -5.305 1.00 0.00 C ATOM 425 CG GLN A 32 4.362 1.122 -5.626 1.00 0.00 C ATOM 426 CD GLN A 32 3.351 1.011 -6.750 1.00 0.00 C ATOM 427 OE1 GLN A 32 2.540 1.913 -6.961 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.395 -0.097 -7.479 1.00 0.00 N ATOM 0 H GLN A 32 3.756 2.607 -3.015 1.00 0.00 H new ATOM 0 HA GLN A 32 6.170 1.806 -3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.810 3.141 -5.184 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.264 2.989 -6.151 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.265 0.576 -5.899 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.959 0.645 -4.732 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.084 -0.819 -7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.740 -0.227 -8.250 1.00 0.00 H new