USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 25 LYS NZ :NH3+ 161:sc= 0.166 (180deg=0) USER MOD Set 1.2: A 29 HIS : no HE2:sc= -2.41! K(o=-2.2!,f=-1.3) USER MOD Set 2.1: A 15 CYS SG : rot -126:sc= -1.13 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.0634 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HE2:sc= -2.51! X(o=-3.3!,f=-3.1) USER MOD Set 2.5: A 32 GLN : amide:sc= 0.0486 X(o=-3.3,f=-3.1) USER MOD Set 2.6: A 35 HIS : no HD1:sc= 0.212 K(o=-3.3,f=-7.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.897 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0362 USER MOD Single : A 27 GLN : amide:sc= -0.392 X(o=-0.39,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.939 13.196 -0.412 1.00 0.00 N ATOM 103 CA LYS A 11 -2.665 12.579 -0.064 1.00 0.00 C ATOM 104 C LYS A 11 -2.049 11.883 -1.273 1.00 0.00 C ATOM 105 O LYS A 11 -2.744 11.301 -2.106 1.00 0.00 O ATOM 106 CB LYS A 11 -2.857 11.573 1.074 1.00 0.00 C ATOM 107 CG LYS A 11 -2.775 12.195 2.457 1.00 0.00 C ATOM 108 CD LYS A 11 -4.137 12.667 2.937 1.00 0.00 C ATOM 109 CE LYS A 11 -5.012 11.500 3.366 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.374 11.946 3.769 1.00 0.00 N ATOM 0 HA LYS A 11 -1.986 13.366 0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.827 11.089 0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.100 10.794 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.372 11.467 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.083 13.037 2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.011 13.355 3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.633 13.221 2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.092 10.786 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.539 10.979 4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.939 11.121 4.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.300 12.608 4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.835 12.421 2.967 1.00 0.00 H new ATOM 124 N PRO A 12 -0.712 11.941 -1.373 1.00 0.00 N ATOM 125 CA PRO A 12 0.027 11.320 -2.476 1.00 0.00 C ATOM 126 C PRO A 12 0.001 9.797 -2.407 1.00 0.00 C ATOM 127 O PRO A 12 -0.818 9.213 -1.697 1.00 0.00 O ATOM 128 CB PRO A 12 1.454 11.840 -2.284 1.00 0.00 C ATOM 129 CG PRO A 12 1.550 12.156 -0.831 1.00 0.00 C ATOM 130 CD PRO A 12 0.180 12.618 -0.417 1.00 0.00 C ATOM 0 HA PRO A 12 -0.405 11.567 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.191 11.091 -2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.639 12.724 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.855 11.279 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.295 12.930 -0.648 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.045 12.336 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.086 13.702 -0.478 1.00 0.00 H new ATOM 138 N TYR A 13 0.902 9.161 -3.147 1.00 0.00 N ATOM 139 CA TYR A 13 0.980 7.705 -3.170 1.00 0.00 C ATOM 140 C TYR A 13 -0.412 7.085 -3.235 1.00 0.00 C ATOM 141 O TYR A 13 -0.728 6.163 -2.483 1.00 0.00 O ATOM 142 CB TYR A 13 1.722 7.193 -1.934 1.00 0.00 C ATOM 143 CG TYR A 13 3.135 7.716 -1.816 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.403 8.913 -1.164 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.204 7.012 -2.357 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.693 9.395 -1.055 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.498 7.485 -2.251 1.00 0.00 C ATOM 148 CZ TYR A 13 5.737 8.677 -1.600 1.00 0.00 C ATOM 149 OH TYR A 13 7.024 9.153 -1.492 1.00 0.00 O ATOM 0 H TYR A 13 1.588 9.630 -3.738 1.00 0.00 H new ATOM 0 HA TYR A 13 1.530 7.411 -4.064 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.163 7.476 -1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.748 6.104 -1.962 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.588 9.477 -0.735 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.020 6.079 -2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.883 10.328 -0.546 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.318 6.924 -2.676 1.00 0.00 H new ATOM 0 HH TYR A 13 7.641 8.529 -1.927 1.00 0.00 H new ATOM 159 N GLU A 14 -1.240 7.599 -4.139 1.00 0.00 N ATOM 160 CA GLU A 14 -2.599 7.096 -4.302 1.00 0.00 C ATOM 161 C GLU A 14 -2.590 5.664 -4.829 1.00 0.00 C ATOM 162 O GLU A 14 -2.037 5.385 -5.893 1.00 0.00 O ATOM 163 CB GLU A 14 -3.389 7.996 -5.255 1.00 0.00 C ATOM 164 CG GLU A 14 -4.895 7.887 -5.088 1.00 0.00 C ATOM 165 CD GLU A 14 -5.657 8.520 -6.236 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.211 8.380 -7.394 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.701 9.155 -5.976 1.00 0.00 O ATOM 0 H GLU A 14 -0.994 8.363 -4.769 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.081 7.102 -3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.088 9.032 -5.096 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.127 7.742 -6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.173 6.836 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.189 8.366 -4.154 1.00 0.00 H new ATOM 174 N CYS A 15 -3.206 4.759 -4.076 1.00 0.00 N ATOM 175 CA CYS A 15 -3.269 3.355 -4.464 1.00 0.00 C ATOM 176 C CYS A 15 -3.980 3.193 -5.804 1.00 0.00 C ATOM 177 O CYS A 15 -5.150 3.548 -5.944 1.00 0.00 O ATOM 178 CB CYS A 15 -3.989 2.539 -3.389 1.00 0.00 C ATOM 179 SG CYS A 15 -3.646 0.751 -3.457 1.00 0.00 S ATOM 0 H CYS A 15 -3.669 4.973 -3.193 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.249 2.986 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.701 2.916 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.063 2.696 -3.488 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.767 0.096 -3.515 1.00 0.00 H new ATOM 184 N SER A 16 -3.265 2.652 -6.785 1.00 0.00 N ATOM 185 CA SER A 16 -3.827 2.446 -8.115 1.00 0.00 C ATOM 186 C SER A 16 -4.554 1.107 -8.196 1.00 0.00 C ATOM 187 O SER A 16 -4.603 0.477 -9.253 1.00 0.00 O ATOM 188 CB SER A 16 -2.723 2.504 -9.173 1.00 0.00 C ATOM 189 OG SER A 16 -2.401 3.844 -9.501 1.00 0.00 O ATOM 0 H SER A 16 -2.296 2.349 -6.684 1.00 0.00 H new ATOM 0 HA SER A 16 -4.546 3.243 -8.306 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.834 1.993 -8.804 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.046 1.974 -10.069 1.00 0.00 H new ATOM 0 HG SER A 16 -1.692 3.854 -10.178 1.00 0.00 H new ATOM 195 N ASP A 17 -5.118 0.679 -7.072 1.00 0.00 N ATOM 196 CA ASP A 17 -5.844 -0.584 -7.014 1.00 0.00 C ATOM 197 C ASP A 17 -7.262 -0.373 -6.492 1.00 0.00 C ATOM 198 O ASP A 17 -8.217 -0.959 -7.003 1.00 0.00 O ATOM 199 CB ASP A 17 -5.103 -1.583 -6.122 1.00 0.00 C ATOM 200 CG ASP A 17 -4.114 -2.429 -6.899 1.00 0.00 C ATOM 201 OD1 ASP A 17 -3.152 -1.857 -7.453 1.00 0.00 O ATOM 202 OD2 ASP A 17 -4.302 -3.662 -6.953 1.00 0.00 O ATOM 0 H ASP A 17 -5.086 1.188 -6.189 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.904 -0.986 -8.025 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.576 -1.042 -5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.827 -2.234 -5.631 1.00 0.00 H new ATOM 207 N CYS A 18 -7.392 0.468 -5.472 1.00 0.00 N ATOM 208 CA CYS A 18 -8.692 0.757 -4.879 1.00 0.00 C ATOM 209 C CYS A 18 -9.001 2.250 -4.945 1.00 0.00 C ATOM 210 O CYS A 18 -10.105 2.650 -5.311 1.00 0.00 O ATOM 211 CB CYS A 18 -8.731 0.281 -3.426 1.00 0.00 C ATOM 212 SG CYS A 18 -7.418 0.986 -2.378 1.00 0.00 S ATOM 0 H CYS A 18 -6.612 0.962 -5.038 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.450 0.221 -5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.700 0.536 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.651 -0.806 -3.409 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.535 0.526 -1.168 1.00 0.00 H new ATOM 217 N GLY A 19 -8.016 3.069 -4.589 1.00 0.00 N ATOM 218 CA GLY A 19 -8.201 4.508 -4.615 1.00 0.00 C ATOM 219 C GLY A 19 -7.605 5.191 -3.401 1.00 0.00 C ATOM 220 O GLY A 19 -7.319 6.388 -3.430 1.00 0.00 O ATOM 0 H GLY A 19 -7.093 2.761 -4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.744 4.914 -5.517 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.266 4.733 -4.668 1.00 0.00 H new ATOM 224 N LYS A 20 -7.416 4.430 -2.328 1.00 0.00 N ATOM 225 CA LYS A 20 -6.850 4.968 -1.097 1.00 0.00 C ATOM 226 C LYS A 20 -5.623 5.825 -1.392 1.00 0.00 C ATOM 227 O LYS A 20 -5.115 5.834 -2.513 1.00 0.00 O ATOM 228 CB LYS A 20 -6.474 3.831 -0.144 1.00 0.00 C ATOM 229 CG LYS A 20 -7.621 3.374 0.740 1.00 0.00 C ATOM 230 CD LYS A 20 -7.156 2.374 1.785 1.00 0.00 C ATOM 231 CE LYS A 20 -8.328 1.789 2.557 1.00 0.00 C ATOM 232 NZ LYS A 20 -8.889 0.584 1.885 1.00 0.00 N ATOM 0 H LYS A 20 -7.647 3.437 -2.286 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.605 5.596 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.116 2.983 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.647 4.156 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.067 4.237 1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.399 2.923 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.601 1.571 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.470 2.862 2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.004 1.526 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.108 2.544 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.717 0.245 2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.175 0.829 0.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.167 -0.164 1.855 1.00 0.00 H new ATOM 246 N SER A 21 -5.152 6.544 -0.378 1.00 0.00 N ATOM 247 CA SER A 21 -3.986 7.407 -0.530 1.00 0.00 C ATOM 248 C SER A 21 -3.122 7.379 0.728 1.00 0.00 C ATOM 249 O SER A 21 -3.604 7.075 1.819 1.00 0.00 O ATOM 250 CB SER A 21 -4.422 8.842 -0.831 1.00 0.00 C ATOM 251 OG SER A 21 -5.265 8.890 -1.969 1.00 0.00 O ATOM 0 H SER A 21 -5.560 6.546 0.557 1.00 0.00 H new ATOM 0 HA SER A 21 -3.394 7.032 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.946 9.255 0.031 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.543 9.465 -0.999 1.00 0.00 H new ATOM 0 HG SER A 21 -5.531 9.817 -2.140 1.00 0.00 H new ATOM 257 N PHE A 22 -1.842 7.698 0.566 1.00 0.00 N ATOM 258 CA PHE A 22 -0.910 7.709 1.687 1.00 0.00 C ATOM 259 C PHE A 22 0.173 8.765 1.484 1.00 0.00 C ATOM 260 O PHE A 22 0.556 9.066 0.353 1.00 0.00 O ATOM 261 CB PHE A 22 -0.268 6.330 1.858 1.00 0.00 C ATOM 262 CG PHE A 22 -1.261 5.203 1.864 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.648 4.597 0.680 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.806 4.749 3.054 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.563 3.561 0.683 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.721 3.713 3.063 1.00 0.00 C ATOM 267 CZ PHE A 22 -3.098 3.117 1.876 1.00 0.00 C ATOM 0 H PHE A 22 -1.427 7.952 -0.330 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.469 7.956 2.589 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.448 6.169 1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.294 6.313 2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.230 4.938 -0.256 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.513 5.210 3.986 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.859 3.099 -0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.140 3.370 3.997 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.810 2.305 1.881 1.00 0.00 H new ATOM 277 N ILE A 23 0.661 9.323 2.586 1.00 0.00 N ATOM 278 CA ILE A 23 1.699 10.344 2.530 1.00 0.00 C ATOM 279 C ILE A 23 3.082 9.716 2.389 1.00 0.00 C ATOM 280 O ILE A 23 3.907 10.174 1.600 1.00 0.00 O ATOM 281 CB ILE A 23 1.679 11.238 3.784 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.325 11.938 3.916 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.805 12.259 3.725 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.008 12.379 5.328 1.00 0.00 C ATOM 0 H ILE A 23 0.354 9.085 3.529 1.00 0.00 H new ATOM 0 HA ILE A 23 1.490 10.957 1.654 1.00 0.00 H new ATOM 0 HB ILE A 23 1.830 10.610 4.662 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.310 12.808 3.260 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.459 11.264 3.570 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.777 12.883 4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.763 11.742 3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.683 12.885 2.841 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.966 12.867 5.347 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.009 11.510 5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.771 13.078 5.671 1.00 0.00 H new ATOM 296 N LYS A 24 3.327 8.661 3.160 1.00 0.00 N ATOM 297 CA LYS A 24 4.608 7.966 3.121 1.00 0.00 C ATOM 298 C LYS A 24 4.532 6.736 2.222 1.00 0.00 C ATOM 299 O LYS A 24 3.448 6.224 1.943 1.00 0.00 O ATOM 300 CB LYS A 24 5.032 7.554 4.533 1.00 0.00 C ATOM 301 CG LYS A 24 5.275 8.731 5.462 1.00 0.00 C ATOM 302 CD LYS A 24 6.662 9.319 5.265 1.00 0.00 C ATOM 303 CE LYS A 24 6.826 10.627 6.024 1.00 0.00 C ATOM 304 NZ LYS A 24 8.198 11.187 5.875 1.00 0.00 N ATOM 0 H LYS A 24 2.655 8.269 3.819 1.00 0.00 H new ATOM 0 HA LYS A 24 5.351 8.649 2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.261 6.915 4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.942 6.957 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.524 9.500 5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.159 8.409 6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.413 8.604 5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.839 9.489 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.097 11.351 5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.614 10.463 7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.269 12.078 6.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.893 10.507 6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.392 11.368 4.869 1.00 0.00 H new ATOM 318 N LYS A 25 5.691 6.265 1.773 1.00 0.00 N ATOM 319 CA LYS A 25 5.757 5.092 0.909 1.00 0.00 C ATOM 320 C LYS A 25 5.479 3.817 1.698 1.00 0.00 C ATOM 321 O LYS A 25 4.696 2.969 1.272 1.00 0.00 O ATOM 322 CB LYS A 25 7.130 5.003 0.241 1.00 0.00 C ATOM 323 CG LYS A 25 7.115 4.263 -1.086 1.00 0.00 C ATOM 324 CD LYS A 25 8.296 4.655 -1.957 1.00 0.00 C ATOM 325 CE LYS A 25 7.962 4.535 -3.436 1.00 0.00 C ATOM 326 NZ LYS A 25 7.981 3.118 -3.896 1.00 0.00 N ATOM 0 H LYS A 25 6.597 6.678 1.993 1.00 0.00 H new ATOM 0 HA LYS A 25 4.991 5.195 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.513 6.011 0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.822 4.503 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.137 3.188 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.186 4.479 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.591 5.680 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.149 4.018 -1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.977 4.964 -3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.678 5.115 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.452 3.035 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.964 2.815 -4.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.540 2.513 -3.174 1.00 0.00 H new ATOM 340 N SER A 26 6.126 3.689 2.852 1.00 0.00 N ATOM 341 CA SER A 26 5.951 2.516 3.701 1.00 0.00 C ATOM 342 C SER A 26 4.470 2.220 3.920 1.00 0.00 C ATOM 343 O SER A 26 4.034 1.074 3.816 1.00 0.00 O ATOM 344 CB SER A 26 6.645 2.726 5.048 1.00 0.00 C ATOM 345 OG SER A 26 6.092 3.832 5.740 1.00 0.00 O ATOM 0 H SER A 26 6.776 4.383 3.221 1.00 0.00 H new ATOM 0 HA SER A 26 6.404 1.663 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.546 1.827 5.656 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.711 2.888 4.890 1.00 0.00 H new ATOM 0 HG SER A 26 6.552 3.944 6.598 1.00 0.00 H new ATOM 351 N GLN A 27 3.704 3.263 4.223 1.00 0.00 N ATOM 352 CA GLN A 27 2.272 3.116 4.458 1.00 0.00 C ATOM 353 C GLN A 27 1.605 2.376 3.303 1.00 0.00 C ATOM 354 O GLN A 27 0.840 1.434 3.514 1.00 0.00 O ATOM 355 CB GLN A 27 1.621 4.487 4.646 1.00 0.00 C ATOM 356 CG GLN A 27 2.001 5.167 5.951 1.00 0.00 C ATOM 357 CD GLN A 27 1.979 4.217 7.132 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.993 4.015 7.800 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.819 3.627 7.396 1.00 0.00 N ATOM 0 H GLN A 27 4.050 4.218 4.312 1.00 0.00 H new ATOM 0 HA GLN A 27 2.136 2.531 5.367 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.904 5.132 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.538 4.374 4.607 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.998 5.598 5.855 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.314 5.992 6.140 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.003 3.824 6.816 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.744 2.977 8.179 1.00 0.00 H new ATOM 368 N LEU A 28 1.898 2.810 2.082 1.00 0.00 N ATOM 369 CA LEU A 28 1.325 2.189 0.892 1.00 0.00 C ATOM 370 C LEU A 28 1.857 0.771 0.708 1.00 0.00 C ATOM 371 O LEU A 28 1.087 -0.187 0.641 1.00 0.00 O ATOM 372 CB LEU A 28 1.641 3.029 -0.347 1.00 0.00 C ATOM 373 CG LEU A 28 1.197 2.442 -1.687 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.318 2.317 -1.739 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.703 3.298 -2.839 1.00 0.00 C ATOM 0 H LEU A 28 2.528 3.589 1.890 1.00 0.00 H new ATOM 0 HA LEU A 28 0.244 2.138 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.173 4.006 -0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.718 3.194 -0.384 1.00 0.00 H new ATOM 0 HG LEU A 28 1.627 1.445 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.616 1.897 -2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.657 1.662 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.769 3.302 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.377 2.865 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.303 4.307 -2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.792 3.336 -2.813 1.00 0.00 H new ATOM 387 N HIS A 29 3.178 0.645 0.630 1.00 0.00 N ATOM 388 CA HIS A 29 3.812 -0.656 0.457 1.00 0.00 C ATOM 389 C HIS A 29 3.081 -1.728 1.259 1.00 0.00 C ATOM 390 O HIS A 29 2.715 -2.776 0.726 1.00 0.00 O ATOM 391 CB HIS A 29 5.279 -0.593 0.885 1.00 0.00 C ATOM 392 CG HIS A 29 6.191 -0.063 -0.177 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.339 0.648 0.102 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.121 -0.146 -1.527 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.934 0.982 -1.029 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.215 0.511 -2.032 1.00 0.00 N ATOM 0 H HIS A 29 3.829 1.428 0.684 1.00 0.00 H new ATOM 0 HA HIS A 29 3.761 -0.920 -0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.363 0.036 1.771 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.609 -1.592 1.170 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.676 0.880 1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.348 -0.638 -2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.852 1.544 -1.118 1.00 0.00 H new ATOM 404 N VAL A 30 2.872 -1.459 2.544 1.00 0.00 N ATOM 405 CA VAL A 30 2.184 -2.401 3.420 1.00 0.00 C ATOM 406 C VAL A 30 0.750 -2.634 2.958 1.00 0.00 C ATOM 407 O VAL A 30 0.236 -3.750 3.035 1.00 0.00 O ATOM 408 CB VAL A 30 2.168 -1.902 4.877 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.404 -2.872 5.765 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.588 -1.704 5.388 1.00 0.00 C ATOM 0 H VAL A 30 3.169 -0.597 3.002 1.00 0.00 H new ATOM 0 HA VAL A 30 2.735 -3.340 3.371 1.00 0.00 H new ATOM 0 HB VAL A 30 1.658 -0.939 4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.403 -2.503 6.791 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.377 -2.959 5.410 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.883 -3.850 5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.558 -1.351 6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.126 -2.651 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.099 -0.968 4.767 1.00 0.00 H new ATOM 420 N HIS A 31 0.109 -1.573 2.478 1.00 0.00 N ATOM 421 CA HIS A 31 -1.267 -1.662 2.002 1.00 0.00 C ATOM 422 C HIS A 31 -1.354 -2.533 0.752 1.00 0.00 C ATOM 423 O HIS A 31 -2.072 -3.532 0.730 1.00 0.00 O ATOM 424 CB HIS A 31 -1.818 -0.267 1.705 1.00 0.00 C ATOM 425 CG HIS A 31 -3.149 -0.282 1.019 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.339 -0.470 1.690 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.474 -0.129 -0.286 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.338 -0.434 0.826 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.840 -0.228 -0.379 1.00 0.00 N ATOM 0 H HIS A 31 0.520 -0.642 2.408 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.868 -2.122 2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.907 0.286 2.640 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.104 0.272 1.082 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.433 -0.614 2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.787 0.040 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.384 -0.553 1.065 1.00 0.00 H new ATOM 437 N GLN A 32 -0.619 -2.145 -0.286 1.00 0.00 N ATOM 438 CA GLN A 32 -0.615 -2.890 -1.539 1.00 0.00 C ATOM 439 C GLN A 32 -0.591 -4.393 -1.279 1.00 0.00 C ATOM 440 O GLN A 32 -1.055 -5.182 -2.102 1.00 0.00 O ATOM 441 CB GLN A 32 0.590 -2.489 -2.392 1.00 0.00 C ATOM 442 CG GLN A 32 0.389 -1.190 -3.156 1.00 0.00 C ATOM 443 CD GLN A 32 -0.216 -1.408 -4.529 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.115 -2.372 -5.219 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.108 -0.510 -4.932 1.00 0.00 N ATOM 0 H GLN A 32 -0.019 -1.320 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.530 -2.648 -2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.464 -2.391 -1.748 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.805 -3.288 -3.101 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.258 -0.530 -2.579 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.348 -0.683 -3.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.352 0.274 -4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.549 -0.604 -5.847 1.00 0.00 H new ATOM 454 N ARG A 33 -0.048 -4.781 -0.130 1.00 0.00 N ATOM 455 CA ARG A 33 0.037 -6.189 0.237 1.00 0.00 C ATOM 456 C ARG A 33 -1.283 -6.904 -0.036 1.00 0.00 C ATOM 457 O ARG A 33 -1.308 -7.971 -0.650 1.00 0.00 O ATOM 458 CB ARG A 33 0.411 -6.332 1.714 1.00 0.00 C ATOM 459 CG ARG A 33 1.814 -5.844 2.037 1.00 0.00 C ATOM 460 CD ARG A 33 2.173 -6.103 3.491 1.00 0.00 C ATOM 461 NE ARG A 33 2.675 -7.459 3.699 1.00 0.00 N ATOM 462 CZ ARG A 33 2.672 -8.071 4.877 1.00 0.00 C ATOM 463 NH1 ARG A 33 2.197 -7.452 5.949 1.00 0.00 N ATOM 464 NH2 ARG A 33 3.146 -9.306 4.986 1.00 0.00 N ATOM 0 H ARG A 33 0.340 -4.140 0.563 1.00 0.00 H new ATOM 0 HA ARG A 33 0.813 -6.651 -0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.306 -5.775 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.324 -7.380 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.533 -6.345 1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.886 -4.777 1.828 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.927 -5.384 3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.294 -5.942 4.115 1.00 0.00 H new ATOM 0 HE ARG A 33 3.048 -7.963 2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.832 -6.503 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.196 -7.925 6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.513 -9.786 4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.143 -9.775 5.892 1.00 0.00 H new ATOM 478 N ILE A 34 -2.378 -6.308 0.425 1.00 0.00 N ATOM 479 CA ILE A 34 -3.701 -6.887 0.230 1.00 0.00 C ATOM 480 C ILE A 34 -4.064 -6.945 -1.250 1.00 0.00 C ATOM 481 O ILE A 34 -4.878 -7.768 -1.669 1.00 0.00 O ATOM 482 CB ILE A 34 -4.782 -6.087 0.981 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.916 -4.684 0.384 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.449 -6.008 2.463 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.304 -4.099 0.521 1.00 0.00 C ATOM 0 H ILE A 34 -2.375 -5.425 0.936 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.664 -7.899 0.632 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.736 -6.602 0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.201 -4.021 0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.648 -4.720 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.222 -5.440 2.980 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.399 -7.014 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.487 -5.513 2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.325 -3.104 0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.021 -4.741 0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.567 -4.030 1.576 1.00 0.00 H new ATOM 497 N HIS A 35 -3.452 -6.066 -2.038 1.00 0.00 N ATOM 498 CA HIS A 35 -3.708 -6.019 -3.473 1.00 0.00 C ATOM 499 C HIS A 35 -2.741 -6.925 -4.228 1.00 0.00 C ATOM 500 O HIS A 35 -2.274 -6.584 -5.315 1.00 0.00 O ATOM 501 CB HIS A 35 -3.588 -4.584 -3.987 1.00 0.00 C ATOM 502 CG HIS A 35 -4.649 -3.668 -3.460 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.998 -3.929 -3.583 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.555 -2.488 -2.804 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.686 -2.948 -3.027 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.834 -2.061 -2.546 1.00 0.00 N ATOM 0 H HIS A 35 -2.776 -5.377 -1.707 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.723 -6.376 -3.648 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.610 -4.189 -3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.635 -4.592 -5.076 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.643 -1.977 -2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.763 -2.882 -2.975 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.085 -1.199 -2.062 1.00 0.00 H new