USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -160:sc= 2.19 USER MOD Set 1.2: A 15 CYS SG : rot 144:sc= 1.49 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.749 K(o=4.8,f=-1.1) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.33 K(o=4.8,f=-0.71) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 140:sc= 0.0211 USER MOD Single : A 19 SER OG : rot 116:sc= 0.709 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0.888 K(o=0.89,f=-5.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.473 4.111 1.785 1.00 0.00 N ATOM 105 CA TYR A 10 -4.017 4.192 1.660 1.00 0.00 C ATOM 106 C TYR A 10 -3.518 3.486 0.387 1.00 0.00 C ATOM 107 O TYR A 10 -3.241 2.287 0.391 1.00 0.00 O ATOM 108 CB TYR A 10 -3.356 3.640 2.930 1.00 0.00 C ATOM 109 CG TYR A 10 -3.807 4.283 4.229 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.283 5.529 4.625 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.770 3.643 5.031 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.734 6.138 5.814 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.214 4.239 6.223 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.698 5.491 6.619 1.00 0.00 C ATOM 115 OH TYR A 10 -5.139 6.069 7.770 1.00 0.00 O ATOM 0 HA TYR A 10 -3.730 5.238 1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.553 2.569 2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.277 3.761 2.840 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.536 6.018 4.018 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.171 2.687 4.728 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.342 7.100 6.110 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.950 3.739 6.836 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.801 5.486 8.196 1.00 0.00 H new ATOM 125 N LYS A 11 -3.410 4.234 -0.717 1.00 0.00 N ATOM 126 CA LYS A 11 -2.921 3.757 -2.026 1.00 0.00 C ATOM 127 C LYS A 11 -1.394 3.855 -2.153 1.00 0.00 C ATOM 128 O LYS A 11 -0.786 4.821 -1.686 1.00 0.00 O ATOM 129 CB LYS A 11 -3.592 4.519 -3.191 1.00 0.00 C ATOM 130 CG LYS A 11 -4.833 3.836 -3.786 1.00 0.00 C ATOM 131 CD LYS A 11 -6.110 3.889 -2.936 1.00 0.00 C ATOM 132 CE LYS A 11 -6.688 5.308 -2.857 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.087 5.289 -2.358 1.00 0.00 N ATOM 0 H LYS A 11 -3.668 5.221 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.195 2.704 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.875 5.511 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.858 4.659 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.046 4.294 -4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.591 2.790 -3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.856 3.217 -3.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.892 3.530 -1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.072 5.919 -2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.657 5.772 -3.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.453 6.261 -2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.678 4.725 -3.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.111 4.867 -1.408 1.00 0.00 H new ATOM 147 N CYS A 12 -0.798 2.894 -2.860 1.00 0.00 N ATOM 148 CA CYS A 12 0.601 2.922 -3.287 1.00 0.00 C ATOM 149 C CYS A 12 0.824 4.026 -4.354 1.00 0.00 C ATOM 150 O CYS A 12 -0.004 4.181 -5.260 1.00 0.00 O ATOM 151 CB CYS A 12 0.992 1.523 -3.788 1.00 0.00 C ATOM 152 SG CYS A 12 2.719 1.495 -4.362 1.00 0.00 S ATOM 0 H CYS A 12 -1.289 2.052 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 12 1.249 3.175 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.859 0.796 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.330 1.226 -4.601 1.00 0.00 H new ATOM 0 HG CYS A 12 2.899 0.474 -5.147 1.00 0.00 H new ATOM 157 N PRO A 13 1.930 4.792 -4.284 1.00 0.00 N ATOM 158 CA PRO A 13 2.297 5.779 -5.299 1.00 0.00 C ATOM 159 C PRO A 13 2.834 5.147 -6.599 1.00 0.00 C ATOM 160 O PRO A 13 2.996 5.864 -7.590 1.00 0.00 O ATOM 161 CB PRO A 13 3.339 6.673 -4.617 1.00 0.00 C ATOM 162 CG PRO A 13 4.024 5.729 -3.631 1.00 0.00 C ATOM 163 CD PRO A 13 2.887 4.809 -3.192 1.00 0.00 C ATOM 0 HA PRO A 13 1.425 6.342 -5.631 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.047 7.086 -5.336 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.873 7.517 -4.108 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.835 5.173 -4.101 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.455 6.269 -2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.258 3.805 -2.984 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.424 5.174 -2.275 1.00 0.00 H new ATOM 171 N GLN A 14 3.113 3.833 -6.619 1.00 0.00 N ATOM 172 CA GLN A 14 3.653 3.114 -7.786 1.00 0.00 C ATOM 173 C GLN A 14 2.747 1.979 -8.308 1.00 0.00 C ATOM 174 O GLN A 14 2.794 1.682 -9.506 1.00 0.00 O ATOM 175 CB GLN A 14 5.064 2.580 -7.469 1.00 0.00 C ATOM 176 CG GLN A 14 6.073 3.699 -7.150 1.00 0.00 C ATOM 177 CD GLN A 14 7.520 3.212 -7.021 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.895 2.107 -7.391 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.408 4.037 -6.506 1.00 0.00 N ATOM 0 H GLN A 14 2.967 3.229 -5.810 1.00 0.00 H new ATOM 0 HA GLN A 14 3.700 3.843 -8.595 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.006 1.898 -6.621 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.427 2.002 -8.319 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.023 4.454 -7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.779 4.185 -6.220 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.121 4.963 -6.190 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.383 3.750 -6.423 1.00 0.00 H new ATOM 188 N CYS A 15 1.913 1.374 -7.452 1.00 0.00 N ATOM 189 CA CYS A 15 1.038 0.238 -7.796 1.00 0.00 C ATOM 190 C CYS A 15 -0.465 0.587 -7.736 1.00 0.00 C ATOM 191 O CYS A 15 -0.875 1.638 -7.240 1.00 0.00 O ATOM 192 CB CYS A 15 1.299 -0.954 -6.848 1.00 0.00 C ATOM 193 SG CYS A 15 3.059 -1.297 -6.543 1.00 0.00 S ATOM 0 H CYS A 15 1.824 1.665 -6.478 1.00 0.00 H new ATOM 0 HA CYS A 15 1.283 -0.023 -8.825 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.808 -0.759 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.835 -1.846 -7.269 1.00 0.00 H new ATOM 0 HG CYS A 15 3.219 -1.680 -5.311 1.00 0.00 H new ATOM 198 N SER A 16 -1.294 -0.375 -8.155 1.00 0.00 N ATOM 199 CA SER A 16 -2.752 -0.377 -7.931 1.00 0.00 C ATOM 200 C SER A 16 -3.120 -0.844 -6.503 1.00 0.00 C ATOM 201 O SER A 16 -4.302 -0.953 -6.167 1.00 0.00 O ATOM 202 CB SER A 16 -3.453 -1.262 -8.973 1.00 0.00 C ATOM 203 OG SER A 16 -3.135 -0.837 -10.293 1.00 0.00 O ATOM 0 H SER A 16 -0.968 -1.193 -8.670 1.00 0.00 H new ATOM 0 HA SER A 16 -3.097 0.651 -8.040 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.150 -2.300 -8.838 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.532 -1.223 -8.823 1.00 0.00 H new ATOM 0 HG SER A 16 -3.590 -1.414 -10.941 1.00 0.00 H new ATOM 209 N TYR A 17 -2.118 -1.137 -5.660 1.00 0.00 N ATOM 210 CA TYR A 17 -2.264 -1.569 -4.266 1.00 0.00 C ATOM 211 C TYR A 17 -2.958 -0.505 -3.405 1.00 0.00 C ATOM 212 O TYR A 17 -2.625 0.682 -3.483 1.00 0.00 O ATOM 213 CB TYR A 17 -0.877 -1.896 -3.687 1.00 0.00 C ATOM 214 CG TYR A 17 -0.863 -2.299 -2.220 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.995 -3.655 -1.868 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.709 -1.324 -1.208 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.949 -4.042 -0.514 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.680 -1.705 0.147 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.779 -3.070 0.495 1.00 0.00 C ATOM 220 OH TYR A 17 -0.695 -3.462 1.794 1.00 0.00 O ATOM 0 H TYR A 17 -1.141 -1.076 -5.947 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.894 -2.458 -4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.438 -2.704 -4.273 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.234 -1.025 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.132 -4.401 -2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.613 -0.282 -1.476 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.044 -5.084 -0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.582 -0.955 0.918 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.013 -2.929 2.253 1.00 0.00 H new ATOM 230 N ALA A 18 -3.876 -0.945 -2.544 1.00 0.00 N ATOM 231 CA ALA A 18 -4.484 -0.127 -1.502 1.00 0.00 C ATOM 232 C ALA A 18 -4.688 -0.931 -0.206 1.00 0.00 C ATOM 233 O ALA A 18 -5.073 -2.103 -0.251 1.00 0.00 O ATOM 234 CB ALA A 18 -5.801 0.456 -2.025 1.00 0.00 C ATOM 0 H ALA A 18 -4.224 -1.904 -2.555 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.812 0.694 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.261 1.069 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.604 1.070 -2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.477 -0.356 -2.294 1.00 0.00 H new ATOM 240 N SER A 19 -4.470 -0.292 0.945 1.00 0.00 N ATOM 241 CA SER A 19 -4.642 -0.874 2.282 1.00 0.00 C ATOM 242 C SER A 19 -5.583 -0.036 3.158 1.00 0.00 C ATOM 243 O SER A 19 -5.776 1.160 2.931 1.00 0.00 O ATOM 244 CB SER A 19 -3.270 -1.090 2.938 1.00 0.00 C ATOM 245 OG SER A 19 -2.639 0.134 3.255 1.00 0.00 O ATOM 0 H SER A 19 -4.158 0.679 0.975 1.00 0.00 H new ATOM 0 HA SER A 19 -5.124 -1.846 2.176 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.391 -1.682 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.632 -1.664 2.265 1.00 0.00 H new ATOM 0 HG SER A 19 -2.534 0.206 4.227 1.00 0.00 H new ATOM 251 N ALA A 20 -6.195 -0.670 4.165 1.00 0.00 N ATOM 252 CA ALA A 20 -7.076 -0.016 5.145 1.00 0.00 C ATOM 253 C ALA A 20 -6.323 0.533 6.379 1.00 0.00 C ATOM 254 O ALA A 20 -6.927 1.162 7.250 1.00 0.00 O ATOM 255 CB ALA A 20 -8.180 -1.011 5.525 1.00 0.00 C ATOM 0 H ALA A 20 -6.091 -1.672 4.326 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.516 0.871 4.689 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.849 -0.551 6.252 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.745 -1.285 4.634 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.731 -1.904 5.959 1.00 0.00 H new ATOM 261 N ILE A 21 -5.008 0.293 6.452 1.00 0.00 N ATOM 262 CA ILE A 21 -4.110 0.664 7.553 1.00 0.00 C ATOM 263 C ILE A 21 -2.837 1.281 6.954 1.00 0.00 C ATOM 264 O ILE A 21 -2.213 0.675 6.076 1.00 0.00 O ATOM 265 CB ILE A 21 -3.793 -0.587 8.416 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.070 -1.192 9.048 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.759 -0.262 9.510 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.837 -2.515 9.790 1.00 0.00 C ATOM 0 H ILE A 21 -4.514 -0.192 5.703 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.581 1.399 8.206 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.367 -1.333 7.745 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.496 -0.468 9.743 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.809 -1.353 8.263 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.558 -1.158 10.098 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.835 0.083 9.046 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.152 0.519 10.161 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.781 -2.872 10.203 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.441 -3.257 9.096 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.123 -2.358 10.599 1.00 0.00 H new ATOM 280 N LYS A 22 -2.408 2.446 7.457 1.00 0.00 N ATOM 281 CA LYS A 22 -1.217 3.168 6.962 1.00 0.00 C ATOM 282 C LYS A 22 0.074 2.355 7.111 1.00 0.00 C ATOM 283 O LYS A 22 0.927 2.376 6.227 1.00 0.00 O ATOM 284 CB LYS A 22 -1.115 4.521 7.691 1.00 0.00 C ATOM 285 CG LYS A 22 -0.118 5.472 7.008 1.00 0.00 C ATOM 286 CD LYS A 22 -0.097 6.840 7.703 1.00 0.00 C ATOM 287 CE LYS A 22 0.896 7.774 6.999 1.00 0.00 C ATOM 288 NZ LYS A 22 0.949 9.109 7.651 1.00 0.00 N ATOM 0 H LYS A 22 -2.879 2.922 8.226 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.338 3.334 5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.098 4.990 7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.807 4.354 8.723 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.880 5.034 7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.389 5.597 5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.094 7.279 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.183 6.721 8.750 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.889 7.324 7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.609 7.890 5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.630 9.714 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.007 9.548 7.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.247 9.000 8.641 1.00 0.00 H new ATOM 302 N ALA A 23 0.198 1.577 8.186 1.00 0.00 N ATOM 303 CA ALA A 23 1.334 0.682 8.415 1.00 0.00 C ATOM 304 C ALA A 23 1.390 -0.516 7.440 1.00 0.00 C ATOM 305 O ALA A 23 2.478 -1.006 7.138 1.00 0.00 O ATOM 306 CB ALA A 23 1.302 0.224 9.873 1.00 0.00 C ATOM 0 H ALA A 23 -0.496 1.550 8.933 1.00 0.00 H new ATOM 0 HA ALA A 23 2.249 1.240 8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.142 -0.444 10.063 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.374 1.092 10.529 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.368 -0.302 10.069 1.00 0.00 H new ATOM 312 N ASN A 24 0.255 -0.959 6.883 1.00 0.00 N ATOM 313 CA ASN A 24 0.256 -1.970 5.816 1.00 0.00 C ATOM 314 C ASN A 24 0.783 -1.380 4.492 1.00 0.00 C ATOM 315 O ASN A 24 1.517 -2.056 3.771 1.00 0.00 O ATOM 316 CB ASN A 24 -1.144 -2.600 5.691 1.00 0.00 C ATOM 317 CG ASN A 24 -1.341 -3.786 6.623 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.453 -4.927 6.198 1.00 0.00 O ATOM 319 ND2 ASN A 24 -1.380 -3.572 7.920 1.00 0.00 N ATOM 0 H ASN A 24 -0.674 -0.634 7.152 1.00 0.00 H new ATOM 0 HA ASN A 24 0.946 -2.773 6.076 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.899 -1.844 5.908 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.302 -2.922 4.662 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.503 -4.355 8.563 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.287 -2.623 8.283 1.00 0.00 H new ATOM 326 N LEU A 25 0.502 -0.101 4.204 1.00 0.00 N ATOM 327 CA LEU A 25 1.134 0.621 3.098 1.00 0.00 C ATOM 328 C LEU A 25 2.626 0.871 3.379 1.00 0.00 C ATOM 329 O LEU A 25 3.445 0.726 2.478 1.00 0.00 O ATOM 330 CB LEU A 25 0.372 1.931 2.816 1.00 0.00 C ATOM 331 CG LEU A 25 1.001 2.764 1.684 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.038 1.990 0.368 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.215 4.052 1.457 1.00 0.00 C ATOM 0 H LEU A 25 -0.168 0.458 4.732 1.00 0.00 H new ATOM 0 HA LEU A 25 1.082 0.004 2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.660 1.695 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.342 2.530 3.726 1.00 0.00 H new ATOM 0 HG LEU A 25 2.020 2.995 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.489 2.611 -0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.629 1.083 0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.023 1.723 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.678 4.624 0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.812 3.808 1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.217 4.645 2.371 1.00 0.00 H new ATOM 345 N ASN A 26 3.005 1.179 4.622 1.00 0.00 N ATOM 346 CA ASN A 26 4.405 1.331 5.034 1.00 0.00 C ATOM 347 C ASN A 26 5.216 0.055 4.726 1.00 0.00 C ATOM 348 O ASN A 26 6.240 0.135 4.050 1.00 0.00 O ATOM 349 CB ASN A 26 4.426 1.731 6.521 1.00 0.00 C ATOM 350 CG ASN A 26 5.789 2.134 7.058 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.774 1.422 6.946 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.876 3.257 7.732 1.00 0.00 N ATOM 0 H ASN A 26 2.341 1.332 5.381 1.00 0.00 H new ATOM 0 HA ASN A 26 4.893 2.121 4.463 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.734 2.560 6.668 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.052 0.895 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.762 3.529 8.158 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.057 3.858 7.830 1.00 0.00 H new ATOM 359 N VAL A 27 4.716 -1.131 5.098 1.00 0.00 N ATOM 360 CA VAL A 27 5.349 -2.422 4.755 1.00 0.00 C ATOM 361 C VAL A 27 5.405 -2.649 3.241 1.00 0.00 C ATOM 362 O VAL A 27 6.423 -3.119 2.734 1.00 0.00 O ATOM 363 CB VAL A 27 4.627 -3.590 5.455 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.110 -4.972 4.992 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.861 -3.519 6.968 1.00 0.00 C ATOM 0 H VAL A 27 3.861 -1.228 5.646 1.00 0.00 H new ATOM 0 HA VAL A 27 6.377 -2.383 5.116 1.00 0.00 H new ATOM 0 HB VAL A 27 3.574 -3.482 5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.560 -5.747 5.525 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.939 -5.077 3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.175 -5.074 5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.347 -4.348 7.455 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.929 -3.583 7.174 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.473 -2.576 7.352 1.00 0.00 H new ATOM 375 N HIS A 28 4.360 -2.270 2.500 1.00 0.00 N ATOM 376 CA HIS A 28 4.365 -2.361 1.039 1.00 0.00 C ATOM 377 C HIS A 28 5.435 -1.448 0.402 1.00 0.00 C ATOM 378 O HIS A 28 6.139 -1.853 -0.525 1.00 0.00 O ATOM 379 CB HIS A 28 2.956 -2.046 0.514 1.00 0.00 C ATOM 380 CG HIS A 28 2.859 -2.117 -0.989 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.621 -3.242 -1.743 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.062 -1.084 -1.861 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.687 -2.905 -3.040 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.985 -1.590 -3.176 1.00 0.00 N ATOM 0 H HIS A 28 3.496 -1.895 2.891 1.00 0.00 H new ATOM 0 HA HIS A 28 4.634 -3.377 0.750 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.246 -2.747 0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.665 -1.049 0.845 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.427 -4.175 -1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.249 -0.056 -1.590 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.525 -3.587 -3.862 1.00 0.00 H new ATOM 392 N LEU A 29 5.615 -0.228 0.921 1.00 0.00 N ATOM 393 CA LEU A 29 6.631 0.729 0.457 1.00 0.00 C ATOM 394 C LEU A 29 8.053 0.332 0.811 1.00 0.00 C ATOM 395 O LEU A 29 8.961 0.701 0.071 1.00 0.00 O ATOM 396 CB LEU A 29 6.404 2.101 1.079 1.00 0.00 C ATOM 397 CG LEU A 29 5.154 2.799 0.562 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.837 3.865 1.601 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.336 3.458 -0.807 1.00 0.00 C ATOM 0 H LEU A 29 5.049 0.130 1.690 1.00 0.00 H new ATOM 0 HA LEU A 29 6.521 0.742 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.330 1.994 2.161 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.271 2.730 0.880 1.00 0.00 H new ATOM 0 HG LEU A 29 4.358 2.067 0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.945 4.414 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.662 3.391 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.677 4.555 1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.403 3.934 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.124 4.209 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.611 2.701 -1.542 1.00 0.00 H new ATOM 411 N ARG A 30 8.269 -0.442 1.881 1.00 0.00 N ATOM 412 CA ARG A 30 9.618 -0.923 2.232 1.00 0.00 C ATOM 413 C ARG A 30 10.245 -1.777 1.112 1.00 0.00 C ATOM 414 O ARG A 30 11.462 -1.966 1.090 1.00 0.00 O ATOM 415 CB ARG A 30 9.602 -1.725 3.545 1.00 0.00 C ATOM 416 CG ARG A 30 9.382 -0.853 4.786 1.00 0.00 C ATOM 417 CD ARG A 30 9.089 -1.719 6.018 1.00 0.00 C ATOM 418 NE ARG A 30 8.416 -0.931 7.064 1.00 0.00 N ATOM 419 CZ ARG A 30 8.196 -1.276 8.317 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.604 -2.406 8.820 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.542 -0.460 9.089 1.00 0.00 N ATOM 0 H ARG A 30 7.534 -0.749 2.518 1.00 0.00 H new ATOM 0 HA ARG A 30 10.234 -0.033 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.814 -2.477 3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.547 -2.259 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.266 -0.242 4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.552 -0.168 4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.462 -2.564 5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.020 -2.130 6.409 1.00 0.00 H new ATOM 0 HE ARG A 30 8.080 -0.009 6.786 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.118 -3.068 8.238 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.410 -2.629 9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.208 0.431 8.723 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.363 -0.711 10.061 1.00 0.00 H new ATOM 435 N LYS A 31 9.418 -2.277 0.181 1.00 0.00 N ATOM 436 CA LYS A 31 9.816 -2.978 -1.051 1.00 0.00 C ATOM 437 C LYS A 31 10.137 -2.018 -2.211 1.00 0.00 C ATOM 438 O LYS A 31 10.917 -2.384 -3.092 1.00 0.00 O ATOM 439 CB LYS A 31 8.720 -3.987 -1.446 1.00 0.00 C ATOM 440 CG LYS A 31 8.436 -5.022 -0.343 1.00 0.00 C ATOM 441 CD LYS A 31 7.309 -5.982 -0.744 1.00 0.00 C ATOM 442 CE LYS A 31 7.108 -7.035 0.353 1.00 0.00 C ATOM 443 NZ LYS A 31 6.053 -8.016 -0.016 1.00 0.00 N ATOM 0 H LYS A 31 8.405 -2.200 0.270 1.00 0.00 H new ATOM 0 HA LYS A 31 10.743 -3.512 -0.843 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.802 -3.447 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.021 -4.506 -2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.342 -5.591 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.165 -4.507 0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.384 -5.426 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.553 -6.469 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.047 -7.559 0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.836 -6.542 1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.944 -8.713 0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.152 -7.518 -0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.324 -8.504 -0.893 1.00 0.00 H new ATOM 457 N HIS A 32 9.584 -0.798 -2.211 1.00 0.00 N ATOM 458 CA HIS A 32 9.934 0.267 -3.164 1.00 0.00 C ATOM 459 C HIS A 32 11.156 1.104 -2.731 1.00 0.00 C ATOM 460 O HIS A 32 11.935 1.540 -3.583 1.00 0.00 O ATOM 461 CB HIS A 32 8.709 1.171 -3.373 1.00 0.00 C ATOM 462 CG HIS A 32 7.549 0.472 -4.035 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.582 -0.169 -5.250 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.268 0.379 -3.566 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.359 -0.644 -5.515 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.500 -0.327 -4.514 1.00 0.00 N ATOM 0 H HIS A 32 8.870 -0.517 -1.539 1.00 0.00 H new ATOM 0 HA HIS A 32 10.221 -0.213 -4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.385 1.559 -2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.000 2.028 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.907 0.778 -2.630 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.093 -1.201 -6.401 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.507 -0.552 -4.459 1.00 0.00 H new