USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 100:sc= -0.523 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.572 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.34 K(o=-6,f=-8.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.74! C(o=-6!,f=-9.6!) USER MOD Single : A 11 LYS NZ :NH3+ -119:sc=-0.00852 (180deg=-0.183) 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= -0.268 X(o=-0.27,f=-0.038) 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 X(o=0,f=-0.42) USER MOD Single : A 25 ASN : amide:sc= -0.325 K(o=-0.33,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00357 X(o=-0.0036,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.195 -10.534 0.971 1.00 0.00 N ATOM 103 CA LYS A 11 -6.109 -9.442 0.660 1.00 0.00 C ATOM 104 C LYS A 11 -5.752 -8.796 -0.675 1.00 0.00 C ATOM 105 O LYS A 11 -4.609 -8.844 -1.129 1.00 0.00 O ATOM 106 CB LYS A 11 -6.078 -8.391 1.772 1.00 0.00 C ATOM 107 CG LYS A 11 -6.692 -8.868 3.077 1.00 0.00 C ATOM 108 CD LYS A 11 -8.203 -8.987 2.970 1.00 0.00 C ATOM 109 CE LYS A 11 -8.881 -7.632 3.106 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.132 -7.278 4.530 1.00 0.00 N ATOM 0 HA LYS A 11 -7.115 -9.854 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.044 -8.096 1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.609 -7.501 1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.268 -9.835 3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.436 -8.173 3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.467 -9.432 2.011 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.572 -9.659 3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.257 -6.866 2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.826 -7.642 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.154 -7.165 4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.771 -8.035 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.647 -6.387 4.757 1.00 0.00 H new ATOM 124 N PRO A 12 -6.751 -8.175 -1.319 1.00 0.00 N ATOM 125 CA PRO A 12 -6.566 -7.505 -2.609 1.00 0.00 C ATOM 126 C PRO A 12 -5.724 -6.239 -2.490 1.00 0.00 C ATOM 127 O PRO A 12 -5.081 -5.816 -3.451 1.00 0.00 O ATOM 128 CB PRO A 12 -7.994 -7.160 -3.038 1.00 0.00 C ATOM 129 CG PRO A 12 -8.761 -7.072 -1.765 1.00 0.00 C ATOM 130 CD PRO A 12 -8.139 -8.078 -0.836 1.00 0.00 C ATOM 0 HA PRO A 12 -6.033 -8.134 -3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.026 -6.218 -3.585 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.406 -7.925 -3.696 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.707 -6.067 -1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.816 -7.292 -1.929 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.181 -7.747 0.202 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.650 -9.040 -0.885 1.00 0.00 H new ATOM 138 N TYR A 13 -5.733 -5.638 -1.305 1.00 0.00 N ATOM 139 CA TYR A 13 -4.972 -4.418 -1.061 1.00 0.00 C ATOM 140 C TYR A 13 -3.718 -4.713 -0.245 1.00 0.00 C ATOM 141 O TYR A 13 -3.759 -4.763 0.984 1.00 0.00 O ATOM 142 CB TYR A 13 -5.838 -3.390 -0.332 1.00 0.00 C ATOM 143 CG TYR A 13 -6.768 -2.624 -1.246 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.660 -3.289 -2.078 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.754 -1.235 -1.277 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.511 -2.593 -2.915 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.602 -0.531 -2.110 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.478 -1.214 -2.928 1.00 0.00 C ATOM 149 OH TYR A 13 -9.325 -0.518 -3.759 1.00 0.00 O ATOM 0 H TYR A 13 -6.259 -5.976 -0.499 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.669 -4.010 -2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.429 -3.900 0.429 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.190 -2.684 0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.689 -4.369 -2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.069 -0.697 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.198 -3.126 -3.556 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.579 0.549 -2.121 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.176 0.444 -3.646 1.00 0.00 H new ATOM 159 N LYS A 14 -2.601 -4.909 -0.939 1.00 0.00 N ATOM 160 CA LYS A 14 -1.332 -5.197 -0.282 1.00 0.00 C ATOM 161 C LYS A 14 -0.259 -4.201 -0.709 1.00 0.00 C ATOM 162 O LYS A 14 -0.369 -3.567 -1.759 1.00 0.00 O ATOM 163 CB LYS A 14 -0.878 -6.622 -0.606 1.00 0.00 C ATOM 164 CG LYS A 14 0.313 -7.083 0.216 1.00 0.00 C ATOM 165 CD LYS A 14 0.470 -8.594 0.171 1.00 0.00 C ATOM 166 CE LYS A 14 1.925 -9.008 0.327 1.00 0.00 C ATOM 167 NZ LYS A 14 2.671 -8.904 -0.958 1.00 0.00 N ATOM 0 H LYS A 14 -2.550 -4.873 -1.957 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.480 -5.105 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.710 -7.306 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.623 -6.681 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.221 -6.611 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.190 -6.760 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.125 -9.046 0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.082 -8.973 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.404 -8.378 1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.974 -10.033 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.659 -9.195 -0.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.230 -9.524 -1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.646 -7.920 -1.295 1.00 0.00 H new ATOM 181 N CYS A 15 0.779 -4.068 0.109 1.00 0.00 N ATOM 182 CA CYS A 15 1.873 -3.150 -0.184 1.00 0.00 C ATOM 183 C CYS A 15 2.975 -3.852 -0.973 1.00 0.00 C ATOM 184 O CYS A 15 3.598 -4.794 -0.485 1.00 0.00 O ATOM 185 CB CYS A 15 2.446 -2.575 1.113 1.00 0.00 C ATOM 186 SG CYS A 15 3.764 -1.343 0.861 1.00 0.00 S ATOM 0 H CYS A 15 0.886 -4.585 0.982 1.00 0.00 H new ATOM 0 HA CYS A 15 1.478 -2.335 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.638 -2.116 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.838 -3.392 1.718 1.00 0.00 H new ATOM 0 HG CYS A 15 3.270 -0.147 0.985 1.00 0.00 H new ATOM 191 N ASN A 16 3.209 -3.385 -2.195 1.00 0.00 N ATOM 192 CA ASN A 16 4.236 -3.967 -3.052 1.00 0.00 C ATOM 193 C ASN A 16 5.611 -3.397 -2.718 1.00 0.00 C ATOM 194 O ASN A 16 6.428 -3.161 -3.608 1.00 0.00 O ATOM 195 CB ASN A 16 3.908 -3.709 -4.524 1.00 0.00 C ATOM 196 CG ASN A 16 4.430 -4.804 -5.433 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.147 -4.536 -6.397 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.073 -6.047 -5.129 1.00 0.00 N ATOM 0 H ASN A 16 2.702 -2.606 -2.614 1.00 0.00 H new ATOM 0 HA ASN A 16 4.255 -5.042 -2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.828 -3.626 -4.643 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.337 -2.754 -4.827 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.395 -6.825 -5.704 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.477 -6.223 -4.320 1.00 0.00 H new ATOM 205 N GLU A 17 5.859 -3.178 -1.430 1.00 0.00 N ATOM 206 CA GLU A 17 7.135 -2.635 -0.980 1.00 0.00 C ATOM 207 C GLU A 17 7.697 -3.455 0.178 1.00 0.00 C ATOM 208 O GLU A 17 8.865 -3.844 0.168 1.00 0.00 O ATOM 209 CB GLU A 17 6.971 -1.175 -0.553 1.00 0.00 C ATOM 210 CG GLU A 17 6.308 -0.303 -1.606 1.00 0.00 C ATOM 211 CD GLU A 17 7.270 0.130 -2.694 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.494 0.113 -2.445 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.801 0.488 -3.795 1.00 0.00 O ATOM 0 H GLU A 17 5.193 -3.368 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 17 7.836 -2.686 -1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.380 -1.137 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.952 -0.762 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.479 -0.850 -2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.885 0.580 -1.127 1.00 0.00 H new ATOM 220 N CYS A 18 6.857 -3.714 1.174 1.00 0.00 N ATOM 221 CA CYS A 18 7.268 -4.486 2.341 1.00 0.00 C ATOM 222 C CYS A 18 6.445 -5.766 2.463 1.00 0.00 C ATOM 223 O CYS A 18 6.992 -6.853 2.641 1.00 0.00 O ATOM 224 CB CYS A 18 7.119 -3.648 3.612 1.00 0.00 C ATOM 225 SG CYS A 18 5.456 -2.943 3.848 1.00 0.00 S ATOM 0 H CYS A 18 5.887 -3.400 1.197 1.00 0.00 H new ATOM 0 HA CYS A 18 8.316 -4.758 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.365 -4.268 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.846 -2.836 3.586 1.00 0.00 H new ATOM 0 HG CYS A 18 5.035 -2.440 2.726 1.00 0.00 H new ATOM 230 N GLY A 19 5.126 -5.626 2.367 1.00 0.00 N ATOM 231 CA GLY A 19 4.249 -6.778 2.469 1.00 0.00 C ATOM 232 C GLY A 19 3.198 -6.612 3.548 1.00 0.00 C ATOM 233 O GLY A 19 3.138 -7.398 4.494 1.00 0.00 O ATOM 0 H GLY A 19 4.650 -4.736 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.758 -6.943 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.844 -7.667 2.679 1.00 0.00 H new ATOM 237 N LYS A 20 2.366 -5.585 3.409 1.00 0.00 N ATOM 238 CA LYS A 20 1.312 -5.317 4.379 1.00 0.00 C ATOM 239 C LYS A 20 -0.015 -5.040 3.678 1.00 0.00 C ATOM 240 O LYS A 20 -0.068 -4.292 2.702 1.00 0.00 O ATOM 241 CB LYS A 20 1.693 -4.126 5.262 1.00 0.00 C ATOM 242 CG LYS A 20 2.463 -4.517 6.511 1.00 0.00 C ATOM 243 CD LYS A 20 3.072 -3.303 7.193 1.00 0.00 C ATOM 244 CE LYS A 20 4.336 -3.668 7.956 1.00 0.00 C ATOM 245 NZ LYS A 20 4.038 -4.108 9.347 1.00 0.00 N ATOM 0 H LYS A 20 2.402 -4.924 2.633 1.00 0.00 H new ATOM 0 HA LYS A 20 1.195 -6.202 5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.294 -3.429 4.678 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.786 -3.597 5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.797 -5.029 7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.252 -5.222 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.303 -2.543 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.345 -2.867 7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.861 -4.464 7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.005 -2.808 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.926 -4.348 9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.559 -3.340 9.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.420 -4.944 9.322 1.00 0.00 H new ATOM 259 N VAL A 21 -1.084 -5.646 4.184 1.00 0.00 N ATOM 260 CA VAL A 21 -2.411 -5.463 3.608 1.00 0.00 C ATOM 261 C VAL A 21 -3.267 -4.550 4.479 1.00 0.00 C ATOM 262 O VAL A 21 -2.905 -4.240 5.615 1.00 0.00 O ATOM 263 CB VAL A 21 -3.136 -6.810 3.428 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.451 -7.646 2.358 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.195 -7.563 4.749 1.00 0.00 C ATOM 0 H VAL A 21 -1.057 -6.268 4.992 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.271 -5.001 2.631 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.157 -6.613 3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.977 -8.594 2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.466 -7.107 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.419 -7.837 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.710 -8.512 4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.182 -7.751 5.106 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.734 -6.966 5.484 1.00 0.00 H new ATOM 275 N PHE A 22 -4.404 -4.122 3.940 1.00 0.00 N ATOM 276 CA PHE A 22 -5.312 -3.244 4.668 1.00 0.00 C ATOM 277 C PHE A 22 -6.762 -3.519 4.280 1.00 0.00 C ATOM 278 O PHE A 22 -7.035 -4.147 3.257 1.00 0.00 O ATOM 279 CB PHE A 22 -4.968 -1.779 4.393 1.00 0.00 C ATOM 280 CG PHE A 22 -3.532 -1.438 4.671 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.536 -1.793 3.775 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.178 -0.761 5.827 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.213 -1.481 4.029 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.857 -0.446 6.086 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.874 -0.806 5.185 1.00 0.00 C ATOM 0 H PHE A 22 -4.718 -4.369 3.002 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.195 -3.444 5.733 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.192 -1.551 3.351 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.609 -1.143 5.003 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.796 -2.319 2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.943 -0.476 6.534 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.446 -1.765 3.324 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.594 0.081 6.991 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.159 -0.560 5.384 1.00 0.00 H new ATOM 295 N THR A 23 -7.689 -3.044 5.106 1.00 0.00 N ATOM 296 CA THR A 23 -9.111 -3.240 4.852 1.00 0.00 C ATOM 297 C THR A 23 -9.671 -2.126 3.975 1.00 0.00 C ATOM 298 O THR A 23 -10.669 -2.314 3.280 1.00 0.00 O ATOM 299 CB THR A 23 -9.914 -3.296 6.166 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.641 -2.134 6.957 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.568 -4.548 6.958 1.00 0.00 C ATOM 0 H THR A 23 -7.481 -2.521 5.956 1.00 0.00 H new ATOM 0 HA THR A 23 -9.211 -4.193 4.333 1.00 0.00 H new ATOM 0 HB THR A 23 -10.975 -3.324 5.917 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.156 -2.176 7.789 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.147 -4.566 7.881 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.804 -5.431 6.364 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.504 -4.545 7.197 1.00 0.00 H new ATOM 309 N GLN A 24 -9.022 -0.967 4.012 1.00 0.00 N ATOM 310 CA GLN A 24 -9.457 0.177 3.220 1.00 0.00 C ATOM 311 C GLN A 24 -8.320 0.698 2.347 1.00 0.00 C ATOM 312 O GLN A 24 -7.148 0.437 2.615 1.00 0.00 O ATOM 313 CB GLN A 24 -9.966 1.293 4.133 1.00 0.00 C ATOM 314 CG GLN A 24 -10.892 2.276 3.435 1.00 0.00 C ATOM 315 CD GLN A 24 -11.764 3.047 4.406 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.413 3.216 5.574 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.908 3.521 3.927 1.00 0.00 N ATOM 0 H GLN A 24 -8.193 -0.795 4.582 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.269 -0.151 2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.492 0.848 4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.113 1.836 4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.297 2.978 2.851 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.527 1.735 2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.159 3.357 2.952 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.535 4.049 4.534 1.00 0.00 H new ATOM 326 N ASN A 25 -8.675 1.436 1.300 1.00 0.00 N ATOM 327 CA ASN A 25 -7.684 1.993 0.386 1.00 0.00 C ATOM 328 C ASN A 25 -6.797 3.009 1.099 1.00 0.00 C ATOM 329 O ASN A 25 -5.578 2.848 1.162 1.00 0.00 O ATOM 330 CB ASN A 25 -8.375 2.653 -0.809 1.00 0.00 C ATOM 331 CG ASN A 25 -7.386 3.245 -1.794 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.668 2.519 -2.481 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.345 4.570 -1.867 1.00 0.00 N ATOM 0 H ASN A 25 -9.641 1.662 1.063 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.057 1.176 0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.995 1.916 -1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.042 3.438 -0.452 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.699 5.025 -2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.959 5.132 -1.278 1.00 0.00 H new ATOM 340 N SER A 26 -7.417 4.055 1.636 1.00 0.00 N ATOM 341 CA SER A 26 -6.684 5.099 2.343 1.00 0.00 C ATOM 342 C SER A 26 -5.667 4.492 3.304 1.00 0.00 C ATOM 343 O SER A 26 -4.498 4.880 3.316 1.00 0.00 O ATOM 344 CB SER A 26 -7.652 6.002 3.109 1.00 0.00 C ATOM 345 OG SER A 26 -6.973 7.102 3.689 1.00 0.00 O ATOM 0 H SER A 26 -8.426 4.202 1.595 1.00 0.00 H new ATOM 0 HA SER A 26 -6.149 5.697 1.605 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.428 6.364 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.151 5.427 3.889 1.00 0.00 H new ATOM 0 HG SER A 26 -7.614 7.665 4.172 1.00 0.00 H new ATOM 351 N HIS A 27 -6.120 3.538 4.111 1.00 0.00 N ATOM 352 CA HIS A 27 -5.250 2.876 5.077 1.00 0.00 C ATOM 353 C HIS A 27 -3.955 2.416 4.415 1.00 0.00 C ATOM 354 O HIS A 27 -2.881 2.479 5.017 1.00 0.00 O ATOM 355 CB HIS A 27 -5.967 1.682 5.707 1.00 0.00 C ATOM 356 CG HIS A 27 -6.969 2.067 6.751 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.326 1.239 7.794 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.691 3.201 6.909 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.224 1.847 8.548 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.463 3.039 8.033 1.00 0.00 N ATOM 0 H HIS A 27 -7.084 3.206 4.115 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.003 3.595 5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.471 1.116 4.923 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.226 1.018 6.153 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.665 4.071 6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.685 1.438 9.435 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.115 3.727 8.409 1.00 0.00 H new ATOM 368 N LEU A 28 -4.062 1.952 3.175 1.00 0.00 N ATOM 369 CA LEU A 28 -2.899 1.480 2.431 1.00 0.00 C ATOM 370 C LEU A 28 -2.145 2.647 1.801 1.00 0.00 C ATOM 371 O LEU A 28 -1.015 2.950 2.184 1.00 0.00 O ATOM 372 CB LEU A 28 -3.329 0.491 1.347 1.00 0.00 C ATOM 373 CG LEU A 28 -2.234 0.034 0.383 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.095 -0.627 1.143 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.805 -0.917 -0.660 1.00 0.00 C ATOM 0 H LEU A 28 -4.942 1.892 2.663 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.232 0.976 3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.748 -0.390 1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.131 0.946 0.765 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.839 0.911 -0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.325 -0.946 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.669 0.084 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.474 -1.494 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.012 -1.232 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.227 -1.791 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.586 -0.410 -1.226 1.00 0.00 H new ATOM 387 N VAL A 29 -2.780 3.301 0.833 1.00 0.00 N ATOM 388 CA VAL A 29 -2.171 4.437 0.152 1.00 0.00 C ATOM 389 C VAL A 29 -1.383 5.305 1.127 1.00 0.00 C ATOM 390 O VAL A 29 -0.313 5.815 0.795 1.00 0.00 O ATOM 391 CB VAL A 29 -3.232 5.306 -0.550 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.861 6.279 0.435 1.00 0.00 C ATOM 393 CG2 VAL A 29 -2.619 6.047 -1.728 1.00 0.00 C ATOM 0 H VAL A 29 -3.716 3.063 0.503 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.492 4.029 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.018 4.654 -0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.608 6.885 -0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.337 5.723 1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.089 6.928 0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.383 6.656 -2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.813 6.690 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.221 5.327 -2.444 1.00 0.00 H new ATOM 403 N ARG A 30 -1.920 5.468 2.332 1.00 0.00 N ATOM 404 CA ARG A 30 -1.268 6.275 3.356 1.00 0.00 C ATOM 405 C ARG A 30 -0.002 5.590 3.864 1.00 0.00 C ATOM 406 O ARG A 30 1.021 6.239 4.084 1.00 0.00 O ATOM 407 CB ARG A 30 -2.225 6.530 4.521 1.00 0.00 C ATOM 408 CG ARG A 30 -1.643 7.424 5.604 1.00 0.00 C ATOM 409 CD ARG A 30 -2.736 8.061 6.448 1.00 0.00 C ATOM 410 NE ARG A 30 -3.221 9.309 5.864 1.00 0.00 N ATOM 411 CZ ARG A 30 -4.344 9.909 6.242 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.094 9.379 7.197 1.00 0.00 N ATOM 413 NH2 ARG A 30 -4.719 11.043 5.663 1.00 0.00 N ATOM 0 H ARG A 30 -2.805 5.052 2.623 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.990 7.229 2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.138 6.986 4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.508 5.575 4.963 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.982 6.839 6.244 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.035 8.204 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.567 7.363 6.553 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.354 8.254 7.450 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.667 9.743 5.126 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.810 8.508 7.644 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.956 9.842 7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.145 11.454 4.927 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.582 11.503 5.954 1.00 0.00 H new ATOM 427 N HIS A 31 -0.080 4.276 4.048 1.00 0.00 N ATOM 428 CA HIS A 31 1.059 3.503 4.530 1.00 0.00 C ATOM 429 C HIS A 31 2.218 3.568 3.539 1.00 0.00 C ATOM 430 O HIS A 31 3.362 3.810 3.922 1.00 0.00 O ATOM 431 CB HIS A 31 0.653 2.048 4.763 1.00 0.00 C ATOM 432 CG HIS A 31 1.796 1.084 4.671 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.535 0.687 5.765 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.324 0.437 3.606 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.470 -0.162 5.376 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.363 -0.331 4.071 1.00 0.00 N ATOM 0 H HIS A 31 -0.920 3.724 3.871 1.00 0.00 H new ATOM 0 HA HIS A 31 1.387 3.936 5.475 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.194 1.961 5.748 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.106 1.770 4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.990 0.511 2.581 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.198 -0.637 6.017 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.956 -0.934 3.501 1.00 0.00 H new ATOM 444 N ARG A 32 1.913 3.348 2.264 1.00 0.00 N ATOM 445 CA ARG A 32 2.929 3.379 1.219 1.00 0.00 C ATOM 446 C ARG A 32 3.861 4.573 1.403 1.00 0.00 C ATOM 447 O ARG A 32 4.990 4.572 0.914 1.00 0.00 O ATOM 448 CB ARG A 32 2.270 3.441 -0.161 1.00 0.00 C ATOM 449 CG ARG A 32 1.920 2.075 -0.730 1.00 0.00 C ATOM 450 CD ARG A 32 0.748 2.158 -1.695 1.00 0.00 C ATOM 451 NE ARG A 32 1.068 2.950 -2.879 1.00 0.00 N ATOM 452 CZ ARG A 32 0.202 3.196 -3.855 1.00 0.00 C ATOM 453 NH1 ARG A 32 -1.031 2.713 -3.789 1.00 0.00 N ATOM 454 NH2 ARG A 32 0.568 3.925 -4.901 1.00 0.00 N ATOM 0 H ARG A 32 0.971 3.146 1.930 1.00 0.00 H new ATOM 0 HA ARG A 32 3.518 2.465 1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.362 4.041 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.940 3.952 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.787 1.660 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.675 1.392 0.084 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.457 1.153 -1.999 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.110 2.597 -1.186 1.00 0.00 H new ATOM 0 HE ARG A 32 2.009 3.336 -2.961 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.316 2.151 -2.987 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.694 2.904 -4.540 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.516 4.298 -4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.098 4.113 -5.650 1.00 0.00 H new ATOM 468 N GLY A 33 3.380 5.590 2.110 1.00 0.00 N ATOM 469 CA GLY A 33 4.183 6.776 2.345 1.00 0.00 C ATOM 470 C GLY A 33 5.547 6.448 2.920 1.00 0.00 C ATOM 471 O GLY A 33 6.562 6.980 2.468 1.00 0.00 O ATOM 0 H GLY A 33 2.448 5.614 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.308 7.318 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.654 7.440 3.029 1.00 0.00 H new ATOM 475 N ILE A 34 5.572 5.571 3.918 1.00 0.00 N ATOM 476 CA ILE A 34 6.821 5.174 4.554 1.00 0.00 C ATOM 477 C ILE A 34 7.857 4.753 3.517 1.00 0.00 C ATOM 478 O ILE A 34 9.059 4.762 3.785 1.00 0.00 O ATOM 479 CB ILE A 34 6.605 4.017 5.547 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.248 2.732 4.796 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.515 4.373 6.546 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.464 1.476 5.610 1.00 0.00 C ATOM 0 H ILE A 34 4.741 5.122 4.303 1.00 0.00 H new ATOM 0 HA ILE A 34 7.188 6.044 5.098 1.00 0.00 H new ATOM 0 HB ILE A 34 7.532 3.850 6.095 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.204 2.780 4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.847 2.674 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.374 3.545 7.241 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.806 5.266 7.099 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.583 4.563 6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.190 0.605 5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.513 1.404 5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.844 1.512 6.506 1.00 0.00 H new ATOM 494 N HIS A 35 7.383 4.386 2.331 1.00 0.00 N ATOM 495 CA HIS A 35 8.268 3.964 1.251 1.00 0.00 C ATOM 496 C HIS A 35 8.610 5.138 0.338 1.00 0.00 C ATOM 497 O HIS A 35 9.781 5.468 0.146 1.00 0.00 O ATOM 498 CB HIS A 35 7.618 2.844 0.439 1.00 0.00 C ATOM 499 CG HIS A 35 7.363 1.599 1.232 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.352 0.691 1.545 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.223 1.114 1.777 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.832 -0.299 2.247 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.541 -0.066 2.403 1.00 0.00 N ATOM 0 H HIS A 35 6.391 4.372 2.093 1.00 0.00 H new ATOM 0 HA HIS A 35 9.191 3.592 1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.674 3.204 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.260 2.601 -0.408 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.245 1.570 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.370 -1.154 2.629 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.887 -0.665 2.907 1.00 0.00 H new