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 19 SER OG : rot 100:sc= 0.419 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.444 K(o=0.86,f=-0.36) USER MOD Set 2.1: A 12 CYS SG : rot -160:sc= 2.16 USER MOD Set 2.2: A 15 CYS SG : rot 146:sc= 1.42 USER MOD Set 2.3: A 28 HIS : no HE2:sc= 0.825 K(o=4.8,f=-1.2) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.402 K(o=4.8,f=-1.3) 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=-0.42) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00242 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.784 K(o=0.78,f=-6.7!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.324 4.184 1.892 1.00 0.00 N ATOM 105 CA TYR A 10 -3.866 4.115 1.847 1.00 0.00 C ATOM 106 C TYR A 10 -3.407 3.369 0.589 1.00 0.00 C ATOM 107 O TYR A 10 -3.351 2.138 0.573 1.00 0.00 O ATOM 108 CB TYR A 10 -3.327 3.481 3.136 1.00 0.00 C ATOM 109 CG TYR A 10 -3.764 4.178 4.407 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.137 5.372 4.813 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.827 3.649 5.162 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.579 6.036 5.974 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.266 4.306 6.325 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.641 5.503 6.737 1.00 0.00 C ATOM 115 OH TYR A 10 -5.059 6.152 7.858 1.00 0.00 O ATOM 0 HA TYR A 10 -3.455 5.123 1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.650 2.441 3.177 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.238 3.475 3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.319 5.777 4.236 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.308 2.735 4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.104 6.956 6.282 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.081 3.895 6.903 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.798 5.655 8.267 1.00 0.00 H new ATOM 125 N LYS A 11 -3.094 4.118 -0.474 1.00 0.00 N ATOM 126 CA LYS A 11 -2.725 3.593 -1.801 1.00 0.00 C ATOM 127 C LYS A 11 -1.230 3.744 -2.102 1.00 0.00 C ATOM 128 O LYS A 11 -0.611 4.738 -1.715 1.00 0.00 O ATOM 129 CB LYS A 11 -3.565 4.255 -2.906 1.00 0.00 C ATOM 130 CG LYS A 11 -5.085 4.198 -2.670 1.00 0.00 C ATOM 131 CD LYS A 11 -5.839 4.498 -3.974 1.00 0.00 C ATOM 132 CE LYS A 11 -7.339 4.764 -3.779 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.080 3.570 -3.294 1.00 0.00 N ATOM 0 H LYS A 11 -3.089 5.137 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.941 2.525 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.263 5.298 -2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.339 3.771 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.365 3.212 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.368 4.920 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.385 5.366 -4.453 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.715 3.657 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.469 5.580 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.770 5.094 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.086 3.808 -3.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.983 2.797 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.691 3.268 -2.378 1.00 0.00 H new ATOM 147 N CYS A 12 -0.670 2.784 -2.836 1.00 0.00 N ATOM 148 CA CYS A 12 0.708 2.815 -3.320 1.00 0.00 C ATOM 149 C CYS A 12 0.902 3.907 -4.403 1.00 0.00 C ATOM 150 O CYS A 12 0.049 4.051 -5.288 1.00 0.00 O ATOM 151 CB CYS A 12 1.073 1.411 -3.814 1.00 0.00 C ATOM 152 SG CYS A 12 2.793 1.375 -4.395 1.00 0.00 S ATOM 0 H CYS A 12 -1.174 1.943 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 12 1.387 3.088 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.939 0.688 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.403 1.117 -4.622 1.00 0.00 H new ATOM 0 HG CYS A 12 2.965 0.353 -5.180 1.00 0.00 H new ATOM 157 N PRO A 13 2.010 4.674 -4.373 1.00 0.00 N ATOM 158 CA PRO A 13 2.359 5.639 -5.414 1.00 0.00 C ATOM 159 C PRO A 13 2.894 4.980 -6.702 1.00 0.00 C ATOM 160 O PRO A 13 3.029 5.670 -7.716 1.00 0.00 O ATOM 161 CB PRO A 13 3.401 6.556 -4.762 1.00 0.00 C ATOM 162 CG PRO A 13 4.110 5.637 -3.769 1.00 0.00 C ATOM 163 CD PRO A 13 2.990 4.712 -3.300 1.00 0.00 C ATOM 0 HA PRO A 13 1.479 6.186 -5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.094 6.963 -5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.933 7.404 -4.261 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.921 5.082 -4.240 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.545 6.196 -2.941 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.374 3.714 -3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.542 5.082 -2.378 1.00 0.00 H new ATOM 171 N GLN A 14 3.199 3.673 -6.687 1.00 0.00 N ATOM 172 CA GLN A 14 3.748 2.932 -7.837 1.00 0.00 C ATOM 173 C GLN A 14 2.842 1.790 -8.344 1.00 0.00 C ATOM 174 O GLN A 14 2.902 1.466 -9.535 1.00 0.00 O ATOM 175 CB GLN A 14 5.155 2.401 -7.503 1.00 0.00 C ATOM 176 CG GLN A 14 6.165 3.523 -7.197 1.00 0.00 C ATOM 177 CD GLN A 14 7.610 3.037 -7.049 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.983 1.918 -7.380 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.500 3.876 -6.560 1.00 0.00 N ATOM 0 H GLN A 14 3.069 3.089 -5.861 1.00 0.00 H new ATOM 0 HA GLN A 14 3.805 3.647 -8.658 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.091 1.733 -6.644 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.522 1.808 -8.341 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.122 4.264 -7.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.866 4.026 -6.278 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.215 4.814 -6.277 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.474 3.588 -6.464 1.00 0.00 H new ATOM 188 N CYS A 15 1.994 1.210 -7.485 1.00 0.00 N ATOM 189 CA CYS A 15 1.101 0.085 -7.818 1.00 0.00 C ATOM 190 C CYS A 15 -0.394 0.473 -7.780 1.00 0.00 C ATOM 191 O CYS A 15 -0.778 1.564 -7.352 1.00 0.00 O ATOM 192 CB CYS A 15 1.336 -1.098 -6.852 1.00 0.00 C ATOM 193 SG CYS A 15 3.090 -1.463 -6.522 1.00 0.00 S ATOM 0 H CYS A 15 1.905 1.515 -6.516 1.00 0.00 H new ATOM 0 HA CYS A 15 1.346 -0.205 -8.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.838 -0.884 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.864 -1.989 -7.266 1.00 0.00 H new ATOM 0 HG CYS A 15 3.225 -1.867 -5.294 1.00 0.00 H new ATOM 198 N SER A 16 -1.248 -0.482 -8.155 1.00 0.00 N ATOM 199 CA SER A 16 -2.705 -0.446 -7.942 1.00 0.00 C ATOM 200 C SER A 16 -3.100 -0.856 -6.504 1.00 0.00 C ATOM 201 O SER A 16 -4.287 -0.891 -6.167 1.00 0.00 O ATOM 202 CB SER A 16 -3.394 -1.345 -8.977 1.00 0.00 C ATOM 203 OG SER A 16 -2.883 -2.670 -8.908 1.00 0.00 O ATOM 0 H SER A 16 -0.940 -1.330 -8.630 1.00 0.00 H new ATOM 0 HA SER A 16 -3.040 0.583 -8.072 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.469 -1.355 -8.800 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.239 -0.941 -9.978 1.00 0.00 H new ATOM 0 HG SER A 16 -3.335 -3.230 -9.574 1.00 0.00 H new ATOM 209 N TYR A 17 -2.114 -1.165 -5.650 1.00 0.00 N ATOM 210 CA TYR A 17 -2.278 -1.597 -4.259 1.00 0.00 C ATOM 211 C TYR A 17 -2.969 -0.534 -3.392 1.00 0.00 C ATOM 212 O TYR A 17 -2.608 0.646 -3.434 1.00 0.00 O ATOM 213 CB TYR A 17 -0.898 -1.943 -3.678 1.00 0.00 C ATOM 214 CG TYR A 17 -0.896 -2.337 -2.211 1.00 0.00 C ATOM 215 CD1 TYR A 17 -1.061 -3.688 -1.849 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.721 -1.358 -1.209 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.033 -4.063 -0.493 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.694 -1.729 0.147 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.838 -3.087 0.507 1.00 0.00 C ATOM 220 OH TYR A 17 -0.781 -3.464 1.812 1.00 0.00 O ATOM 0 H TYR A 17 -1.133 -1.117 -5.926 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.924 -2.475 -4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.472 -2.761 -4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.240 -1.083 -3.808 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.209 -4.437 -2.613 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.607 -0.320 -1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.161 -5.099 -0.217 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.563 -0.977 0.911 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.641 -2.674 2.375 1.00 0.00 H new ATOM 230 N ALA A 18 -3.920 -0.972 -2.564 1.00 0.00 N ATOM 231 CA ALA A 18 -4.553 -0.165 -1.525 1.00 0.00 C ATOM 232 C ALA A 18 -4.818 -0.987 -0.248 1.00 0.00 C ATOM 233 O ALA A 18 -5.078 -2.191 -0.320 1.00 0.00 O ATOM 234 CB ALA A 18 -5.839 0.452 -2.091 1.00 0.00 C ATOM 0 H ALA A 18 -4.279 -1.926 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.877 0.637 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.321 1.057 -1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.595 1.080 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.516 -0.342 -2.405 1.00 0.00 H new ATOM 240 N SER A 19 -4.801 -0.328 0.914 1.00 0.00 N ATOM 241 CA SER A 19 -5.135 -0.917 2.221 1.00 0.00 C ATOM 242 C SER A 19 -5.947 0.033 3.115 1.00 0.00 C ATOM 243 O SER A 19 -6.003 1.243 2.885 1.00 0.00 O ATOM 244 CB SER A 19 -3.861 -1.378 2.939 1.00 0.00 C ATOM 245 OG SER A 19 -4.206 -2.321 3.946 1.00 0.00 O ATOM 0 H SER A 19 -4.548 0.658 0.977 1.00 0.00 H new ATOM 0 HA SER A 19 -5.772 -1.780 2.026 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.169 -1.827 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.351 -0.524 3.384 1.00 0.00 H new ATOM 0 HG SER A 19 -4.038 -3.228 3.616 1.00 0.00 H new ATOM 251 N ALA A 20 -6.580 -0.526 4.150 1.00 0.00 N ATOM 252 CA ALA A 20 -7.355 0.196 5.164 1.00 0.00 C ATOM 253 C ALA A 20 -6.509 0.676 6.366 1.00 0.00 C ATOM 254 O ALA A 20 -7.032 1.350 7.257 1.00 0.00 O ATOM 255 CB ALA A 20 -8.516 -0.708 5.598 1.00 0.00 C ATOM 0 H ALA A 20 -6.566 -1.533 4.311 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.736 1.117 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.112 -0.197 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.142 -0.936 4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.120 -1.635 6.014 1.00 0.00 H new ATOM 261 N ILE A 21 -5.214 0.335 6.402 1.00 0.00 N ATOM 262 CA ILE A 21 -4.277 0.630 7.499 1.00 0.00 C ATOM 263 C ILE A 21 -2.987 1.246 6.930 1.00 0.00 C ATOM 264 O ILE A 21 -2.404 0.714 5.983 1.00 0.00 O ATOM 265 CB ILE A 21 -4.000 -0.663 8.312 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.299 -1.221 8.946 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.927 -0.437 9.392 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.126 -2.553 9.688 1.00 0.00 C ATOM 0 H ILE A 21 -4.771 -0.175 5.638 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.716 1.359 8.180 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.618 -1.404 7.610 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.695 -0.481 9.642 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.044 -1.351 8.161 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.761 -1.365 9.940 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.996 -0.123 8.920 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.263 0.337 10.082 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.085 -2.868 10.099 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.762 -3.311 8.995 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.408 -2.428 10.498 1.00 0.00 H new ATOM 280 N LYS A 22 -2.497 2.333 7.542 1.00 0.00 N ATOM 281 CA LYS A 22 -1.276 3.047 7.112 1.00 0.00 C ATOM 282 C LYS A 22 -0.016 2.178 7.203 1.00 0.00 C ATOM 283 O LYS A 22 0.824 2.203 6.306 1.00 0.00 O ATOM 284 CB LYS A 22 -1.135 4.334 7.945 1.00 0.00 C ATOM 285 CG LYS A 22 -0.092 5.296 7.355 1.00 0.00 C ATOM 286 CD LYS A 22 -0.044 6.607 8.151 1.00 0.00 C ATOM 287 CE LYS A 22 0.992 7.559 7.540 1.00 0.00 C ATOM 288 NZ LYS A 22 1.067 8.841 8.289 1.00 0.00 N ATOM 0 H LYS A 22 -2.940 2.750 8.361 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.379 3.300 6.057 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.101 4.837 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.852 4.075 8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.890 4.824 7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.334 5.507 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.027 7.078 8.150 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.209 6.401 9.191 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.971 7.080 7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.734 7.759 6.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.777 9.460 7.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.139 9.310 8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.338 8.652 9.275 1.00 0.00 H new ATOM 302 N ALA A 23 0.091 1.358 8.249 1.00 0.00 N ATOM 303 CA ALA A 23 1.209 0.435 8.455 1.00 0.00 C ATOM 304 C ALA A 23 1.287 -0.689 7.400 1.00 0.00 C ATOM 305 O ALA A 23 2.384 -1.124 7.048 1.00 0.00 O ATOM 306 CB ALA A 23 1.108 -0.135 9.870 1.00 0.00 C ATOM 0 H ALA A 23 -0.609 1.315 8.990 1.00 0.00 H new ATOM 0 HA ALA A 23 2.136 0.995 8.334 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.933 -0.826 10.044 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.157 0.678 10.594 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.162 -0.664 9.982 1.00 0.00 H new ATOM 312 N ASN A 24 0.154 -1.120 6.833 1.00 0.00 N ATOM 313 CA ASN A 24 0.146 -2.083 5.725 1.00 0.00 C ATOM 314 C ASN A 24 0.773 -1.470 4.459 1.00 0.00 C ATOM 315 O ASN A 24 1.567 -2.125 3.780 1.00 0.00 O ATOM 316 CB ASN A 24 -1.294 -2.553 5.458 1.00 0.00 C ATOM 317 CG ASN A 24 -1.899 -3.445 6.530 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.266 -3.877 7.484 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.165 -3.759 6.385 1.00 0.00 N ATOM 0 H ASN A 24 -0.774 -0.815 7.125 1.00 0.00 H new ATOM 0 HA ASN A 24 0.750 -2.947 6.003 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.929 -1.675 5.340 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.313 -3.090 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.622 -4.363 7.068 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.692 -3.399 5.590 1.00 0.00 H new ATOM 326 N LEU A 25 0.480 -0.195 4.168 1.00 0.00 N ATOM 327 CA LEU A 25 1.133 0.547 3.089 1.00 0.00 C ATOM 328 C LEU A 25 2.616 0.811 3.399 1.00 0.00 C ATOM 329 O LEU A 25 3.451 0.672 2.512 1.00 0.00 O ATOM 330 CB LEU A 25 0.353 1.846 2.815 1.00 0.00 C ATOM 331 CG LEU A 25 0.984 2.699 1.698 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.015 1.956 0.363 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.208 3.998 1.510 1.00 0.00 C ATOM 0 H LEU A 25 -0.218 0.348 4.677 1.00 0.00 H new ATOM 0 HA LEU A 25 1.119 -0.058 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.672 1.597 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.304 2.435 3.731 1.00 0.00 H new ATOM 0 HG LEU A 25 2.007 2.913 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.467 2.593 -0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.602 1.043 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.002 1.701 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.670 4.586 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.823 3.770 1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.222 4.568 2.439 1.00 0.00 H new ATOM 345 N ASN A 26 2.967 1.126 4.649 1.00 0.00 N ATOM 346 CA ASN A 26 4.357 1.292 5.089 1.00 0.00 C ATOM 347 C ASN A 26 5.192 0.034 4.775 1.00 0.00 C ATOM 348 O ASN A 26 6.220 0.137 4.108 1.00 0.00 O ATOM 349 CB ASN A 26 4.338 1.671 6.582 1.00 0.00 C ATOM 350 CG ASN A 26 5.691 1.993 7.195 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.685 1.308 7.005 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.758 3.001 8.032 1.00 0.00 N ATOM 0 H ASN A 26 2.286 1.275 5.394 1.00 0.00 H new ATOM 0 HA ASN A 26 4.849 2.096 4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.686 2.535 6.711 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.892 0.849 7.142 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.633 3.205 8.515 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.935 3.580 8.199 1.00 0.00 H new ATOM 359 N VAL A 27 4.712 -1.163 5.139 1.00 0.00 N ATOM 360 CA VAL A 27 5.373 -2.441 4.801 1.00 0.00 C ATOM 361 C VAL A 27 5.460 -2.659 3.287 1.00 0.00 C ATOM 362 O VAL A 27 6.501 -3.093 2.793 1.00 0.00 O ATOM 363 CB VAL A 27 4.664 -3.624 5.488 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.184 -4.994 5.027 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.870 -3.552 7.005 1.00 0.00 C ATOM 0 H VAL A 27 3.853 -1.278 5.677 1.00 0.00 H new ATOM 0 HA VAL A 27 6.394 -2.387 5.178 1.00 0.00 H new ATOM 0 HB VAL A 27 3.613 -3.537 5.213 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.643 -5.783 5.549 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.031 -5.099 3.953 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.248 -5.074 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.365 -4.392 7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.936 -3.594 7.230 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.456 -2.618 7.384 1.00 0.00 H new ATOM 375 N HIS A 28 4.413 -2.313 2.533 1.00 0.00 N ATOM 376 CA HIS A 28 4.425 -2.413 1.071 1.00 0.00 C ATOM 377 C HIS A 28 5.478 -1.484 0.427 1.00 0.00 C ATOM 378 O HIS A 28 6.176 -1.880 -0.508 1.00 0.00 O ATOM 379 CB HIS A 28 3.009 -2.128 0.546 1.00 0.00 C ATOM 380 CG HIS A 28 2.899 -2.211 -0.954 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.635 -3.337 -1.696 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.082 -1.182 -1.834 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.667 -3.005 -2.996 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.968 -1.693 -3.144 1.00 0.00 N ATOM 0 H HIS A 28 3.537 -1.957 2.916 1.00 0.00 H new ATOM 0 HA HIS A 28 4.718 -3.424 0.788 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.314 -2.838 0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.702 -1.134 0.871 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.447 -4.267 -1.322 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.280 -0.153 -1.572 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.479 -3.689 -3.811 1.00 0.00 H new ATOM 392 N LEU A 29 5.646 -0.263 0.944 1.00 0.00 N ATOM 393 CA LEU A 29 6.629 0.716 0.456 1.00 0.00 C ATOM 394 C LEU A 29 8.069 0.371 0.793 1.00 0.00 C ATOM 395 O LEU A 29 8.959 0.795 0.060 1.00 0.00 O ATOM 396 CB LEU A 29 6.376 2.086 1.068 1.00 0.00 C ATOM 397 CG LEU A 29 5.098 2.742 0.563 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.749 3.787 1.613 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.251 3.416 -0.800 1.00 0.00 C ATOM 0 H LEU A 29 5.093 0.082 1.729 1.00 0.00 H new ATOM 0 HA LEU A 29 6.500 0.708 -0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.322 1.988 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.222 2.737 0.848 1.00 0.00 H new ATOM 0 HG LEU A 29 4.327 1.985 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.836 4.306 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.597 3.299 2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.564 4.506 1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.301 3.861 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.012 4.194 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.550 2.675 -1.541 1.00 0.00 H new ATOM 411 N ARG A 30 8.324 -0.407 1.850 1.00 0.00 N ATOM 412 CA ARG A 30 9.697 -0.831 2.185 1.00 0.00 C ATOM 413 C ARG A 30 10.365 -1.603 1.031 1.00 0.00 C ATOM 414 O ARG A 30 11.592 -1.648 0.939 1.00 0.00 O ATOM 415 CB ARG A 30 9.716 -1.685 3.465 1.00 0.00 C ATOM 416 CG ARG A 30 9.411 -0.870 4.728 1.00 0.00 C ATOM 417 CD ARG A 30 9.114 -1.785 5.922 1.00 0.00 C ATOM 418 NE ARG A 30 8.389 -1.054 6.976 1.00 0.00 N ATOM 419 CZ ARG A 30 8.150 -1.451 8.210 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.576 -2.590 8.679 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.456 -0.684 8.996 1.00 0.00 N ATOM 0 H ARG A 30 7.608 -0.756 2.487 1.00 0.00 H new ATOM 0 HA ARG A 30 10.271 0.080 2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.985 -2.488 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.694 -2.155 3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.259 -0.227 4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.557 -0.218 4.545 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.522 -2.639 5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.047 -2.180 6.324 1.00 0.00 H new ATOM 0 HE ARG A 30 8.030 -0.134 6.721 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.119 -3.216 8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.367 -2.856 9.641 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.105 0.211 8.655 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.262 -0.977 9.954 1.00 0.00 H new ATOM 435 N LYS A 31 9.547 -2.176 0.134 1.00 0.00 N ATOM 436 CA LYS A 31 9.942 -2.853 -1.113 1.00 0.00 C ATOM 437 C LYS A 31 10.199 -1.875 -2.274 1.00 0.00 C ATOM 438 O LYS A 31 10.919 -2.224 -3.209 1.00 0.00 O ATOM 439 CB LYS A 31 8.856 -3.881 -1.492 1.00 0.00 C ATOM 440 CG LYS A 31 8.606 -4.933 -0.394 1.00 0.00 C ATOM 441 CD LYS A 31 7.410 -5.832 -0.745 1.00 0.00 C ATOM 442 CE LYS A 31 7.126 -6.880 0.342 1.00 0.00 C ATOM 443 NZ LYS A 31 8.176 -7.933 0.409 1.00 0.00 N ATOM 0 H LYS A 31 8.536 -2.180 0.266 1.00 0.00 H new ATOM 0 HA LYS A 31 10.891 -3.358 -0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.924 -3.355 -1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.149 -4.388 -2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.498 -5.545 -0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.421 -4.433 0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.524 -5.213 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.604 -6.337 -1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.052 -6.384 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.160 -7.347 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.937 -8.614 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.231 -8.427 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.095 -7.494 0.621 1.00 0.00 H new ATOM 457 N HIS A 32 9.646 -0.656 -2.218 1.00 0.00 N ATOM 458 CA HIS A 32 9.900 0.424 -3.182 1.00 0.00 C ATOM 459 C HIS A 32 11.062 1.354 -2.781 1.00 0.00 C ATOM 460 O HIS A 32 11.765 1.863 -3.657 1.00 0.00 O ATOM 461 CB HIS A 32 8.606 1.228 -3.370 1.00 0.00 C ATOM 462 CG HIS A 32 7.498 0.432 -4.008 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.579 -0.253 -5.197 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.226 0.269 -3.534 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.394 -0.827 -5.440 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.513 -0.526 -4.455 1.00 0.00 N ATOM 0 H HIS A 32 8.993 -0.386 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 32 10.209 -0.039 -4.119 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.269 1.594 -2.400 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.816 2.103 -3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.835 0.678 -2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.172 -1.443 -6.299 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.537 -0.815 -4.393 1.00 0.00 H new