USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 15 CYS SG : rot -22:sc= -1.64 USER MOD Set 1.2: A 18 CYS SG : rot -102:sc= 0.278 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.56 K(o=-6.9,f=-13!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.99! C(o=-6.9!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0168 (180deg=-0.185) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.158 K(o=0.16,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0464 K(o=-0.046,f=-1.5!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.25 F(o=-2,f=-1.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.673 -10.414 1.334 1.00 0.00 N ATOM 103 CA LYS A 11 -6.542 -9.304 0.963 1.00 0.00 C ATOM 104 C LYS A 11 -6.219 -8.807 -0.443 1.00 0.00 C ATOM 105 O LYS A 11 -5.105 -8.966 -0.943 1.00 0.00 O ATOM 106 CB LYS A 11 -6.396 -8.158 1.967 1.00 0.00 C ATOM 107 CG LYS A 11 -7.020 -8.451 3.320 1.00 0.00 C ATOM 108 CD LYS A 11 -8.536 -8.364 3.266 1.00 0.00 C ATOM 109 CE LYS A 11 -9.159 -8.661 4.621 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.762 -7.657 5.647 1.00 0.00 N ATOM 0 HA LYS A 11 -7.572 -9.661 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.337 -7.939 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.855 -7.261 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.723 -9.446 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.640 -7.744 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.833 -7.368 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.916 -9.069 2.527 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.245 -8.673 4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.856 -9.655 4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.368 -7.759 6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.769 -7.810 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.871 -6.699 5.256 1.00 0.00 H new ATOM 124 N PRO A 12 -7.214 -8.189 -1.096 1.00 0.00 N ATOM 125 CA PRO A 12 -7.059 -7.654 -2.452 1.00 0.00 C ATOM 126 C PRO A 12 -6.143 -6.436 -2.493 1.00 0.00 C ATOM 127 O PRO A 12 -5.833 -5.916 -3.566 1.00 0.00 O ATOM 128 CB PRO A 12 -8.486 -7.264 -2.845 1.00 0.00 C ATOM 129 CG PRO A 12 -9.180 -7.012 -1.551 1.00 0.00 C ATOM 130 CD PRO A 12 -8.567 -7.963 -0.561 1.00 0.00 C ATOM 0 HA PRO A 12 -6.600 -8.377 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.494 -6.376 -3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.974 -8.061 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.048 -5.978 -1.232 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.253 -7.183 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.536 -7.535 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.133 -8.892 -0.494 1.00 0.00 H new ATOM 138 N TYR A 13 -5.713 -5.985 -1.320 1.00 0.00 N ATOM 139 CA TYR A 13 -4.833 -4.826 -1.223 1.00 0.00 C ATOM 140 C TYR A 13 -3.591 -5.152 -0.400 1.00 0.00 C ATOM 141 O TYR A 13 -3.661 -5.307 0.819 1.00 0.00 O ATOM 142 CB TYR A 13 -5.578 -3.646 -0.596 1.00 0.00 C ATOM 143 CG TYR A 13 -6.399 -2.852 -1.587 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.824 -1.832 -2.336 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.749 -3.121 -1.775 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.570 -1.104 -3.242 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.502 -2.399 -2.680 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.909 -1.391 -3.411 1.00 0.00 C ATOM 149 OH TYR A 13 -8.656 -0.669 -4.312 1.00 0.00 O ATOM 0 H TYR A 13 -5.959 -6.404 -0.423 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.518 -4.555 -2.231 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.234 -4.018 0.191 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.856 -2.982 -0.121 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.776 -1.605 -2.207 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.218 -3.908 -1.203 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.108 -0.314 -3.815 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.550 -2.623 -2.815 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.579 -0.998 -4.310 1.00 0.00 H new ATOM 159 N LYS A 14 -2.452 -5.255 -1.077 1.00 0.00 N ATOM 160 CA LYS A 14 -1.191 -5.561 -0.412 1.00 0.00 C ATOM 161 C LYS A 14 -0.076 -4.648 -0.912 1.00 0.00 C ATOM 162 O LYS A 14 0.061 -4.421 -2.115 1.00 0.00 O ATOM 163 CB LYS A 14 -0.810 -7.024 -0.644 1.00 0.00 C ATOM 164 CG LYS A 14 0.428 -7.460 0.120 1.00 0.00 C ATOM 165 CD LYS A 14 0.572 -8.972 0.135 1.00 0.00 C ATOM 166 CE LYS A 14 1.408 -9.442 1.316 1.00 0.00 C ATOM 167 NZ LYS A 14 1.503 -10.927 1.373 1.00 0.00 N ATOM 0 H LYS A 14 -2.377 -5.131 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.323 -5.392 0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.647 -7.659 -0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.643 -7.182 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.313 -7.014 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.374 -7.089 1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.415 -9.432 0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.035 -9.303 -0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.409 -9.017 1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.969 -9.070 2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.081 -11.207 2.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.550 -11.332 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.945 -11.280 0.500 1.00 0.00 H new ATOM 181 N CYS A 15 0.720 -4.129 0.017 1.00 0.00 N ATOM 182 CA CYS A 15 1.823 -3.242 -0.330 1.00 0.00 C ATOM 183 C CYS A 15 2.841 -3.959 -1.211 1.00 0.00 C ATOM 184 O CYS A 15 3.421 -4.968 -0.813 1.00 0.00 O ATOM 185 CB CYS A 15 2.506 -2.723 0.938 1.00 0.00 C ATOM 186 SG CYS A 15 3.599 -1.293 0.661 1.00 0.00 S ATOM 0 H CYS A 15 0.621 -4.308 1.016 1.00 0.00 H new ATOM 0 HA CYS A 15 1.416 -2.398 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.740 -2.447 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.088 -3.531 1.381 1.00 0.00 H new ATOM 0 HG CYS A 15 3.964 -1.261 -0.586 1.00 0.00 H new ATOM 191 N ASN A 16 3.054 -3.430 -2.412 1.00 0.00 N ATOM 192 CA ASN A 16 4.001 -4.020 -3.351 1.00 0.00 C ATOM 193 C ASN A 16 5.423 -3.555 -3.052 1.00 0.00 C ATOM 194 O ASN A 16 6.301 -3.621 -3.912 1.00 0.00 O ATOM 195 CB ASN A 16 3.624 -3.652 -4.787 1.00 0.00 C ATOM 196 CG ASN A 16 2.286 -4.235 -5.201 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.267 -3.545 -5.193 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.285 -5.512 -5.564 1.00 0.00 N ATOM 0 H ASN A 16 2.583 -2.594 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 16 3.960 -5.103 -3.238 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.590 -2.567 -4.884 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.398 -4.009 -5.466 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.415 -5.960 -5.852 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.154 -6.045 -5.555 1.00 0.00 H new ATOM 205 N GLU A 17 5.642 -3.086 -1.827 1.00 0.00 N ATOM 206 CA GLU A 17 6.958 -2.611 -1.416 1.00 0.00 C ATOM 207 C GLU A 17 7.562 -3.530 -0.359 1.00 0.00 C ATOM 208 O GLU A 17 8.641 -4.092 -0.552 1.00 0.00 O ATOM 209 CB GLU A 17 6.861 -1.184 -0.872 1.00 0.00 C ATOM 210 CG GLU A 17 8.138 -0.699 -0.204 1.00 0.00 C ATOM 211 CD GLU A 17 9.136 -0.133 -1.196 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.459 -0.835 -2.177 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.594 1.010 -0.990 1.00 0.00 O ATOM 0 H GLU A 17 4.926 -3.025 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 17 7.608 -2.616 -2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.610 -0.509 -1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.043 -1.133 -0.153 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.891 0.065 0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.598 -1.526 0.337 1.00 0.00 H new ATOM 220 N CYS A 18 6.860 -3.678 0.760 1.00 0.00 N ATOM 221 CA CYS A 18 7.326 -4.528 1.849 1.00 0.00 C ATOM 222 C CYS A 18 6.475 -5.790 1.957 1.00 0.00 C ATOM 223 O CYS A 18 7.000 -6.900 2.038 1.00 0.00 O ATOM 224 CB CYS A 18 7.291 -3.761 3.172 1.00 0.00 C ATOM 225 SG CYS A 18 5.671 -3.022 3.560 1.00 0.00 S ATOM 0 H CYS A 18 5.966 -3.220 0.936 1.00 0.00 H new ATOM 0 HA CYS A 18 8.353 -4.822 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.573 -4.437 3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.041 -2.971 3.142 1.00 0.00 H new ATOM 0 HG CYS A 18 5.698 -1.751 3.290 1.00 0.00 H new ATOM 230 N GLY A 19 5.158 -5.611 1.956 1.00 0.00 N ATOM 231 CA GLY A 19 4.255 -6.743 2.054 1.00 0.00 C ATOM 232 C GLY A 19 3.273 -6.604 3.200 1.00 0.00 C ATOM 233 O GLY A 19 3.296 -7.392 4.146 1.00 0.00 O ATOM 0 H GLY A 19 4.700 -4.702 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.705 -6.847 1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.835 -7.656 2.186 1.00 0.00 H new ATOM 237 N LYS A 20 2.409 -5.598 3.118 1.00 0.00 N ATOM 238 CA LYS A 20 1.414 -5.357 4.157 1.00 0.00 C ATOM 239 C LYS A 20 0.061 -5.011 3.544 1.00 0.00 C ATOM 240 O LYS A 20 -0.047 -4.094 2.730 1.00 0.00 O ATOM 241 CB LYS A 20 1.873 -4.225 5.079 1.00 0.00 C ATOM 242 CG LYS A 20 1.199 -4.239 6.440 1.00 0.00 C ATOM 243 CD LYS A 20 1.950 -3.379 7.442 1.00 0.00 C ATOM 244 CE LYS A 20 1.721 -3.856 8.868 1.00 0.00 C ATOM 245 NZ LYS A 20 2.715 -4.887 9.275 1.00 0.00 N ATOM 0 H LYS A 20 2.378 -4.936 2.343 1.00 0.00 H new ATOM 0 HA LYS A 20 1.306 -6.271 4.741 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.952 -4.294 5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.674 -3.269 4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.175 -3.877 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.142 -5.263 6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.016 -3.402 7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.627 -2.342 7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.780 -3.007 9.549 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.715 -4.267 8.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.525 -5.186 10.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.642 -5.709 8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.673 -4.488 9.215 1.00 0.00 H new ATOM 259 N VAL A 21 -0.970 -5.750 3.941 1.00 0.00 N ATOM 260 CA VAL A 21 -2.317 -5.519 3.433 1.00 0.00 C ATOM 261 C VAL A 21 -3.109 -4.612 4.367 1.00 0.00 C ATOM 262 O VAL A 21 -2.781 -4.478 5.546 1.00 0.00 O ATOM 263 CB VAL A 21 -3.082 -6.844 3.250 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.379 -7.731 2.235 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.233 -7.560 4.583 1.00 0.00 C ATOM 0 H VAL A 21 -0.898 -6.514 4.613 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.211 -5.032 2.464 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.078 -6.619 2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.934 -8.662 2.119 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.329 -7.217 1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.369 -7.951 2.582 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.776 -8.494 4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.247 -7.775 4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.785 -6.925 5.276 1.00 0.00 H new ATOM 275 N PHE A 22 -4.155 -3.990 3.833 1.00 0.00 N ATOM 276 CA PHE A 22 -4.995 -3.095 4.620 1.00 0.00 C ATOM 277 C PHE A 22 -6.474 -3.352 4.343 1.00 0.00 C ATOM 278 O PHE A 22 -6.837 -3.888 3.295 1.00 0.00 O ATOM 279 CB PHE A 22 -4.653 -1.636 4.308 1.00 0.00 C ATOM 280 CG PHE A 22 -3.204 -1.302 4.518 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.230 -1.835 3.689 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.816 -0.455 5.543 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.895 -1.530 3.881 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.483 -0.146 5.739 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.522 -0.684 4.906 1.00 0.00 C ATOM 0 H PHE A 22 -4.441 -4.089 2.859 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.802 -3.290 5.675 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.921 -1.422 3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.262 -0.986 4.936 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.517 -2.496 2.884 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.564 -0.031 6.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.145 -1.953 3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.194 0.515 6.542 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.520 -0.443 5.056 1.00 0.00 H new ATOM 295 N THR A 23 -7.323 -2.967 5.290 1.00 0.00 N ATOM 296 CA THR A 23 -8.761 -3.158 5.151 1.00 0.00 C ATOM 297 C THR A 23 -9.336 -2.240 4.077 1.00 0.00 C ATOM 298 O THR A 23 -10.237 -2.629 3.334 1.00 0.00 O ATOM 299 CB THR A 23 -9.494 -2.896 6.480 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.908 -3.027 6.294 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.174 -1.506 7.009 1.00 0.00 C ATOM 0 H THR A 23 -7.039 -2.521 6.162 1.00 0.00 H new ATOM 0 HA THR A 23 -8.915 -4.197 4.859 1.00 0.00 H new ATOM 0 HB THR A 23 -9.154 -3.632 7.208 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.367 -2.860 7.144 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.703 -1.343 7.948 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.101 -1.419 7.177 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.489 -0.758 6.281 1.00 0.00 H new ATOM 309 N GLN A 24 -8.808 -1.023 4.001 1.00 0.00 N ATOM 310 CA GLN A 24 -9.269 -0.051 3.017 1.00 0.00 C ATOM 311 C GLN A 24 -8.096 0.536 2.240 1.00 0.00 C ATOM 312 O GLN A 24 -6.964 0.549 2.722 1.00 0.00 O ATOM 313 CB GLN A 24 -10.052 1.069 3.705 1.00 0.00 C ATOM 314 CG GLN A 24 -11.115 1.700 2.819 1.00 0.00 C ATOM 315 CD GLN A 24 -12.406 0.906 2.799 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.541 -0.098 3.500 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.363 1.351 1.994 1.00 0.00 N ATOM 0 H GLN A 24 -8.061 -0.687 4.609 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.925 -0.566 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.527 0.671 4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.355 1.842 4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.321 2.711 3.169 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.731 1.787 1.803 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.208 2.187 1.431 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.254 0.857 1.939 1.00 0.00 H new ATOM 326 N ASN A 25 -8.374 1.021 1.034 1.00 0.00 N ATOM 327 CA ASN A 25 -7.341 1.609 0.190 1.00 0.00 C ATOM 328 C ASN A 25 -6.725 2.835 0.857 1.00 0.00 C ATOM 329 O ASN A 25 -5.504 2.982 0.902 1.00 0.00 O ATOM 330 CB ASN A 25 -7.923 1.994 -1.172 1.00 0.00 C ATOM 331 CG ASN A 25 -8.673 3.311 -1.128 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.948 4.410 -1.303 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -9.889 3.340 -0.940 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.306 1.018 0.620 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.558 0.864 0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.117 2.062 -1.903 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.596 1.207 -1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.406 2.470 -0.810 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.380 4.234 -0.914 1.00 0.00 H new ATOM 340 N SER A 26 -7.580 3.712 1.374 1.00 0.00 N ATOM 341 CA SER A 26 -7.121 4.928 2.036 1.00 0.00 C ATOM 342 C SER A 26 -6.081 4.605 3.105 1.00 0.00 C ATOM 343 O SER A 26 -5.179 5.400 3.371 1.00 0.00 O ATOM 344 CB SER A 26 -8.302 5.669 2.664 1.00 0.00 C ATOM 345 OG SER A 26 -8.005 7.042 2.846 1.00 0.00 O ATOM 0 H SER A 26 -8.594 3.603 1.347 1.00 0.00 H new ATOM 0 HA SER A 26 -6.658 5.568 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.180 5.565 2.027 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.550 5.217 3.624 1.00 0.00 H new ATOM 0 HG SER A 26 -8.777 7.493 3.247 1.00 0.00 H new ATOM 351 N HIS A 27 -6.215 3.431 3.715 1.00 0.00 N ATOM 352 CA HIS A 27 -5.288 3.001 4.756 1.00 0.00 C ATOM 353 C HIS A 27 -3.951 2.581 4.153 1.00 0.00 C ATOM 354 O HIS A 27 -2.889 2.872 4.706 1.00 0.00 O ATOM 355 CB HIS A 27 -5.886 1.843 5.555 1.00 0.00 C ATOM 356 CG HIS A 27 -6.763 2.286 6.686 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.830 1.620 7.891 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.611 3.336 6.790 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.683 2.240 8.687 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.170 3.285 8.043 1.00 0.00 N ATOM 0 H HIS A 27 -6.956 2.761 3.507 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.116 3.844 5.425 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.465 1.210 4.883 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.077 1.230 5.952 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.811 4.076 6.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.939 1.943 9.693 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.851 3.947 8.416 1.00 0.00 H new ATOM 368 N LEU A 28 -4.010 1.895 3.016 1.00 0.00 N ATOM 369 CA LEU A 28 -2.804 1.434 2.338 1.00 0.00 C ATOM 370 C LEU A 28 -2.054 2.602 1.706 1.00 0.00 C ATOM 371 O LEU A 28 -0.868 2.806 1.968 1.00 0.00 O ATOM 372 CB LEU A 28 -3.161 0.403 1.266 1.00 0.00 C ATOM 373 CG LEU A 28 -2.052 0.057 0.271 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.018 -0.851 0.919 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.635 -0.598 -0.972 1.00 0.00 C ATOM 0 H LEU A 28 -4.880 1.646 2.545 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.155 0.969 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.475 -0.515 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.021 0.773 0.707 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.558 0.981 -0.028 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.237 -1.087 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.577 -0.345 1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.498 -1.773 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.831 -0.837 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.156 -1.513 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.337 0.086 -1.449 1.00 0.00 H new ATOM 387 N VAL A 29 -2.753 3.368 0.875 1.00 0.00 N ATOM 388 CA VAL A 29 -2.155 4.518 0.208 1.00 0.00 C ATOM 389 C VAL A 29 -1.318 5.342 1.180 1.00 0.00 C ATOM 390 O VAL A 29 -0.275 5.884 0.813 1.00 0.00 O ATOM 391 CB VAL A 29 -3.230 5.423 -0.422 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.879 6.300 0.638 1.00 0.00 C ATOM 393 CG2 VAL A 29 -2.627 6.272 -1.532 1.00 0.00 C ATOM 0 H VAL A 29 -3.735 3.213 0.647 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.512 4.128 -0.581 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.003 4.790 -0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.636 6.932 0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.347 5.670 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.120 6.927 1.106 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.400 6.906 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.834 6.897 -1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.214 5.622 -2.304 1.00 0.00 H new ATOM 403 N ARG A 30 -1.782 5.433 2.422 1.00 0.00 N ATOM 404 CA ARG A 30 -1.077 6.192 3.448 1.00 0.00 C ATOM 405 C ARG A 30 0.253 5.531 3.796 1.00 0.00 C ATOM 406 O ARG A 30 1.309 6.160 3.723 1.00 0.00 O ATOM 407 CB ARG A 30 -1.941 6.317 4.704 1.00 0.00 C ATOM 408 CG ARG A 30 -1.688 7.592 5.493 1.00 0.00 C ATOM 409 CD ARG A 30 -2.548 8.740 4.987 1.00 0.00 C ATOM 410 NE ARG A 30 -1.932 9.428 3.856 1.00 0.00 N ATOM 411 CZ ARG A 30 -1.038 10.402 3.986 1.00 0.00 C ATOM 412 NH1 ARG A 30 -0.657 10.799 5.193 1.00 0.00 N ATOM 413 NH2 ARG A 30 -0.522 10.979 2.909 1.00 0.00 N ATOM 0 H ARG A 30 -2.643 4.990 2.742 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.875 7.188 3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.992 6.280 4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.756 5.458 5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.898 7.416 6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.635 7.864 5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.525 8.358 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.716 9.451 5.796 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.203 9.145 2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.051 10.356 6.023 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.030 11.547 5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.812 10.675 1.979 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.164 11.727 3.010 1.00 0.00 H new ATOM 427 N HIS A 31 0.194 4.258 4.175 1.00 0.00 N ATOM 428 CA HIS A 31 1.394 3.511 4.534 1.00 0.00 C ATOM 429 C HIS A 31 2.487 3.701 3.486 1.00 0.00 C ATOM 430 O HIS A 31 3.600 4.120 3.805 1.00 0.00 O ATOM 431 CB HIS A 31 1.069 2.025 4.684 1.00 0.00 C ATOM 432 CG HIS A 31 2.278 1.141 4.649 1.00 0.00 C ATOM 433 ND1 HIS A 31 3.108 0.957 5.735 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.793 0.385 3.651 1.00 0.00 C ATOM 435 CE1 HIS A 31 4.083 0.129 5.406 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.915 -0.233 4.147 1.00 0.00 N ATOM 0 H HIS A 31 -0.672 3.723 4.241 1.00 0.00 H new ATOM 0 HA HIS A 31 1.759 3.894 5.487 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.543 1.870 5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.389 1.728 3.886 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.988 1.392 6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.396 0.286 2.652 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.882 -0.197 6.056 1.00 0.00 H new ATOM 444 N ARG A 32 2.161 3.391 2.236 1.00 0.00 N ATOM 445 CA ARG A 32 3.115 3.526 1.142 1.00 0.00 C ATOM 446 C ARG A 32 4.044 4.714 1.374 1.00 0.00 C ATOM 447 O ARG A 32 5.236 4.652 1.073 1.00 0.00 O ATOM 448 CB ARG A 32 2.379 3.694 -0.189 1.00 0.00 C ATOM 449 CG ARG A 32 1.441 2.543 -0.515 1.00 0.00 C ATOM 450 CD ARG A 32 2.151 1.453 -1.302 1.00 0.00 C ATOM 451 NE ARG A 32 1.267 0.330 -1.602 1.00 0.00 N ATOM 452 CZ ARG A 32 1.454 -0.501 -2.622 1.00 0.00 C ATOM 453 NH1 ARG A 32 2.488 -0.336 -3.434 1.00 0.00 N ATOM 454 NH2 ARG A 32 0.605 -1.500 -2.830 1.00 0.00 N ATOM 0 H ARG A 32 1.244 3.045 1.955 1.00 0.00 H new ATOM 0 HA ARG A 32 3.716 2.618 1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.807 4.622 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.112 3.793 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.041 2.125 0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.593 2.915 -1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.536 1.870 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.010 1.096 -0.733 1.00 0.00 H new ATOM 0 HE ARG A 32 0.462 0.175 -0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.143 0.430 -3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.629 -0.975 -4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.192 -1.630 -2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.749 -2.137 -3.613 1.00 0.00 H new ATOM 468 N GLY A 33 3.490 5.796 1.912 1.00 0.00 N ATOM 469 CA GLY A 33 4.282 6.983 2.175 1.00 0.00 C ATOM 470 C GLY A 33 5.434 6.713 3.122 1.00 0.00 C ATOM 471 O GLY A 33 6.573 7.093 2.849 1.00 0.00 O ATOM 0 H GLY A 33 2.506 5.872 2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.672 7.371 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.642 7.757 2.598 1.00 0.00 H new ATOM 475 N ILE A 34 5.138 6.056 4.239 1.00 0.00 N ATOM 476 CA ILE A 34 6.159 5.737 5.230 1.00 0.00 C ATOM 477 C ILE A 34 7.455 5.294 4.560 1.00 0.00 C ATOM 478 O ILE A 34 8.547 5.530 5.080 1.00 0.00 O ATOM 479 CB ILE A 34 5.685 4.628 6.188 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.722 3.268 5.488 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.283 4.931 6.696 1.00 0.00 C ATOM 482 CD1 ILE A 34 7.025 2.524 5.683 1.00 0.00 C ATOM 0 H ILE A 34 4.200 5.735 4.480 1.00 0.00 H new ATOM 0 HA ILE A 34 6.341 6.647 5.801 1.00 0.00 H new ATOM 0 HB ILE A 34 6.361 4.593 7.043 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.903 2.654 5.861 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.551 3.413 4.421 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.962 4.138 7.372 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.286 5.882 7.228 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.595 4.990 5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.980 1.569 5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.847 3.119 5.284 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.188 2.348 6.746 1.00 0.00 H new ATOM 494 N HIS A 35 7.329 4.653 3.403 1.00 0.00 N ATOM 495 CA HIS A 35 8.491 4.180 2.660 1.00 0.00 C ATOM 496 C HIS A 35 9.279 5.351 2.079 1.00 0.00 C ATOM 497 O HIS A 35 10.470 5.507 2.350 1.00 0.00 O ATOM 498 CB HIS A 35 8.057 3.236 1.538 1.00 0.00 C ATOM 499 CG HIS A 35 7.582 1.903 2.028 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.417 0.976 2.616 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.349 1.343 2.016 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.719 -0.097 2.943 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.461 0.100 2.590 1.00 0.00 N ATOM 0 H HIS A 35 6.433 4.449 2.959 1.00 0.00 H new ATOM 0 HA HIS A 35 9.136 3.638 3.351 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.259 3.709 0.965 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.894 3.086 0.856 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.417 1.100 2.774 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.446 1.790 1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.110 -0.984 3.418 1.00 0.00 H new