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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0226 X(o=-0.023,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 80:sc= -2.12 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= 0.0895 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.836 K(o=-8.7,f=-10!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.78! C(o=-8.7!,f=-7.7!) 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 14 LYS NZ :NH3+ -157:sc= -0.0312 (180deg=-0.804) USER MOD Single : A 16 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.7!) 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=-0.22) USER MOD Single : A 25 ASN : amide:sc= -0.414 K(o=-0.41,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.701 -10.372 1.518 1.00 0.00 N ATOM 103 CA LYS A 11 -6.550 -9.309 0.991 1.00 0.00 C ATOM 104 C LYS A 11 -6.046 -8.834 -0.368 1.00 0.00 C ATOM 105 O LYS A 11 -4.859 -8.923 -0.683 1.00 0.00 O ATOM 106 CB LYS A 11 -6.596 -8.133 1.969 1.00 0.00 C ATOM 107 CG LYS A 11 -7.062 -8.519 3.362 1.00 0.00 C ATOM 108 CD LYS A 11 -8.528 -8.916 3.370 1.00 0.00 C ATOM 109 CE LYS A 11 -9.176 -8.629 4.716 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.900 -9.708 5.705 1.00 0.00 N ATOM 0 HA LYS A 11 -7.556 -9.710 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.603 -7.689 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.261 -7.367 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.458 -9.347 3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.907 -7.682 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.057 -8.373 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.620 -9.977 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.806 -7.679 5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.253 -8.523 4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.358 -9.476 6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.275 -10.610 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.873 -9.793 5.849 1.00 0.00 H new ATOM 124 N PRO A 12 -6.967 -8.317 -1.194 1.00 0.00 N ATOM 125 CA PRO A 12 -6.639 -7.815 -2.532 1.00 0.00 C ATOM 126 C PRO A 12 -5.818 -6.531 -2.485 1.00 0.00 C ATOM 127 O PRO A 12 -5.246 -6.111 -3.491 1.00 0.00 O ATOM 128 CB PRO A 12 -8.011 -7.550 -3.158 1.00 0.00 C ATOM 129 CG PRO A 12 -8.916 -7.312 -1.999 1.00 0.00 C ATOM 130 CD PRO A 12 -8.401 -8.180 -0.885 1.00 0.00 C ATOM 0 HA PRO A 12 -6.028 -8.522 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.983 -6.686 -3.822 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.345 -8.400 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.910 -6.261 -1.709 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.946 -7.568 -2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.560 -7.719 0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.902 -9.148 -0.865 1.00 0.00 H new ATOM 138 N TYR A 13 -5.764 -5.912 -1.311 1.00 0.00 N ATOM 139 CA TYR A 13 -5.014 -4.675 -1.133 1.00 0.00 C ATOM 140 C TYR A 13 -3.772 -4.908 -0.278 1.00 0.00 C ATOM 141 O TYR A 13 -3.862 -5.054 0.941 1.00 0.00 O ATOM 142 CB TYR A 13 -5.898 -3.606 -0.488 1.00 0.00 C ATOM 143 CG TYR A 13 -7.101 -3.230 -1.323 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.297 -3.928 -1.208 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.042 -2.176 -2.226 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.398 -3.588 -1.970 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.138 -1.828 -2.991 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.314 -2.537 -2.860 1.00 0.00 C ATOM 149 OH TYR A 13 -10.409 -2.194 -3.620 1.00 0.00 O ATOM 0 H TYR A 13 -6.231 -6.247 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.696 -4.329 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.238 -3.966 0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.300 -2.713 -0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.367 -4.750 -0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.123 -1.619 -2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.320 -4.142 -1.870 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.075 -1.005 -3.688 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.183 -1.433 -4.194 1.00 0.00 H new ATOM 159 N LYS A 14 -2.613 -4.941 -0.927 1.00 0.00 N ATOM 160 CA LYS A 14 -1.351 -5.154 -0.229 1.00 0.00 C ATOM 161 C LYS A 14 -0.293 -4.163 -0.703 1.00 0.00 C ATOM 162 O LYS A 14 -0.423 -3.563 -1.770 1.00 0.00 O ATOM 163 CB LYS A 14 -0.858 -6.586 -0.449 1.00 0.00 C ATOM 164 CG LYS A 14 0.243 -7.004 0.510 1.00 0.00 C ATOM 165 CD LYS A 14 0.231 -8.504 0.752 1.00 0.00 C ATOM 166 CE LYS A 14 1.108 -9.238 -0.251 1.00 0.00 C ATOM 167 NZ LYS A 14 0.515 -9.229 -1.617 1.00 0.00 N ATOM 0 H LYS A 14 -2.522 -4.823 -1.936 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.522 -4.995 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.699 -7.271 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.494 -6.683 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.211 -6.707 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.119 -6.480 1.458 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.580 -8.713 1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.791 -8.876 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.094 -8.774 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.250 -10.268 0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.897 -10.025 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.519 -9.321 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.752 -8.335 -2.092 1.00 0.00 H new ATOM 181 N CYS A 15 0.755 -3.996 0.097 1.00 0.00 N ATOM 182 CA CYS A 15 1.837 -3.078 -0.241 1.00 0.00 C ATOM 183 C CYS A 15 2.904 -3.780 -1.075 1.00 0.00 C ATOM 184 O CYS A 15 3.514 -4.751 -0.632 1.00 0.00 O ATOM 185 CB CYS A 15 2.463 -2.505 1.032 1.00 0.00 C ATOM 186 SG CYS A 15 3.673 -1.176 0.732 1.00 0.00 S ATOM 0 H CYS A 15 0.878 -4.484 0.984 1.00 0.00 H new ATOM 0 HA CYS A 15 1.419 -2.262 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.670 -2.121 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.953 -3.311 1.578 1.00 0.00 H new ATOM 0 HG CYS A 15 3.045 -0.059 0.515 1.00 0.00 H new ATOM 191 N ASN A 16 3.124 -3.279 -2.287 1.00 0.00 N ATOM 192 CA ASN A 16 4.118 -3.857 -3.184 1.00 0.00 C ATOM 193 C ASN A 16 5.507 -3.297 -2.891 1.00 0.00 C ATOM 194 O ASN A 16 6.293 -3.052 -3.805 1.00 0.00 O ATOM 195 CB ASN A 16 3.742 -3.581 -4.641 1.00 0.00 C ATOM 196 CG ASN A 16 2.475 -4.303 -5.058 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.644 -4.655 -4.220 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.322 -4.528 -6.358 1.00 0.00 N ATOM 0 H ASN A 16 2.627 -2.475 -2.670 1.00 0.00 H new ATOM 0 HA ASN A 16 4.138 -4.934 -3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.609 -2.508 -4.782 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.562 -3.888 -5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.490 -5.010 -6.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.037 -4.218 -7.017 1.00 0.00 H new ATOM 205 N GLU A 17 5.801 -3.099 -1.610 1.00 0.00 N ATOM 206 CA GLU A 17 7.095 -2.568 -1.197 1.00 0.00 C ATOM 207 C GLU A 17 7.689 -3.402 -0.066 1.00 0.00 C ATOM 208 O GLU A 17 8.873 -3.739 -0.083 1.00 0.00 O ATOM 209 CB GLU A 17 6.954 -1.111 -0.752 1.00 0.00 C ATOM 210 CG GLU A 17 6.651 -0.153 -1.892 1.00 0.00 C ATOM 211 CD GLU A 17 7.640 -0.274 -3.034 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.803 -0.649 -2.774 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.253 0.008 -4.188 1.00 0.00 O ATOM 0 H GLU A 17 5.161 -3.298 -0.841 1.00 0.00 H new ATOM 0 HA GLU A 17 7.769 -2.615 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.159 -1.042 -0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.876 -0.799 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.645 -0.345 -2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.661 0.870 -1.515 1.00 0.00 H new ATOM 220 N CYS A 18 6.859 -3.731 0.918 1.00 0.00 N ATOM 221 CA CYS A 18 7.300 -4.524 2.059 1.00 0.00 C ATOM 222 C CYS A 18 6.477 -5.804 2.183 1.00 0.00 C ATOM 223 O CYS A 18 7.026 -6.895 2.330 1.00 0.00 O ATOM 224 CB CYS A 18 7.190 -3.707 3.348 1.00 0.00 C ATOM 225 SG CYS A 18 5.518 -3.064 3.680 1.00 0.00 S ATOM 0 H CYS A 18 5.876 -3.460 0.948 1.00 0.00 H new ATOM 0 HA CYS A 18 8.343 -4.797 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.502 -4.329 4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.886 -2.870 3.295 1.00 0.00 H new ATOM 0 HG CYS A 18 5.035 -2.532 2.597 1.00 0.00 H new ATOM 230 N GLY A 19 5.157 -5.660 2.121 1.00 0.00 N ATOM 231 CA GLY A 19 4.280 -6.811 2.228 1.00 0.00 C ATOM 232 C GLY A 19 3.273 -6.672 3.353 1.00 0.00 C ATOM 233 O GLY A 19 3.300 -7.434 4.319 1.00 0.00 O ATOM 0 H GLY A 19 4.679 -4.767 1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.750 -6.949 1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.880 -7.707 2.390 1.00 0.00 H new ATOM 237 N LYS A 20 2.384 -5.693 3.230 1.00 0.00 N ATOM 238 CA LYS A 20 1.363 -5.453 4.244 1.00 0.00 C ATOM 239 C LYS A 20 -0.001 -5.228 3.601 1.00 0.00 C ATOM 240 O LYS A 20 -0.126 -4.477 2.633 1.00 0.00 O ATOM 241 CB LYS A 20 1.741 -4.243 5.101 1.00 0.00 C ATOM 242 CG LYS A 20 0.860 -4.066 6.326 1.00 0.00 C ATOM 243 CD LYS A 20 1.289 -2.866 7.153 1.00 0.00 C ATOM 244 CE LYS A 20 0.255 -2.522 8.214 1.00 0.00 C ATOM 245 NZ LYS A 20 0.779 -1.538 9.201 1.00 0.00 N ATOM 0 H LYS A 20 2.349 -5.052 2.437 1.00 0.00 H new ATOM 0 HA LYS A 20 1.303 -6.336 4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.778 -4.345 5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.683 -3.343 4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.177 -3.942 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.903 -4.966 6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.246 -3.075 7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.440 -2.007 6.499 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.636 -2.116 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.048 -3.431 8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.044 -1.330 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.614 -1.935 9.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.045 -0.661 8.709 1.00 0.00 H new ATOM 259 N VAL A 21 -1.022 -5.881 4.146 1.00 0.00 N ATOM 260 CA VAL A 21 -2.378 -5.750 3.626 1.00 0.00 C ATOM 261 C VAL A 21 -3.223 -4.845 4.517 1.00 0.00 C ATOM 262 O VAL A 21 -2.955 -4.707 5.711 1.00 0.00 O ATOM 263 CB VAL A 21 -3.069 -7.121 3.505 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.249 -8.056 2.628 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.292 -7.728 4.882 1.00 0.00 C ATOM 0 H VAL A 21 -0.936 -6.506 4.947 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.294 -5.305 2.634 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.042 -6.979 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.752 -9.020 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.145 -7.623 1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.262 -8.195 3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.781 -8.696 4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.332 -7.858 5.382 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.923 -7.065 5.474 1.00 0.00 H new ATOM 275 N PHE A 22 -4.244 -4.231 3.929 1.00 0.00 N ATOM 276 CA PHE A 22 -5.129 -3.339 4.669 1.00 0.00 C ATOM 277 C PHE A 22 -6.590 -3.612 4.324 1.00 0.00 C ATOM 278 O PHE A 22 -6.901 -4.129 3.250 1.00 0.00 O ATOM 279 CB PHE A 22 -4.786 -1.879 4.365 1.00 0.00 C ATOM 280 CG PHE A 22 -3.367 -1.515 4.697 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.330 -1.876 3.853 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.071 -0.812 5.854 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.023 -1.543 4.156 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.766 -0.476 6.163 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.741 -0.841 5.312 1.00 0.00 C ATOM 0 H PHE A 22 -4.479 -4.335 2.942 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.985 -3.526 5.733 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.965 -1.685 3.307 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.460 -1.231 4.926 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.545 -2.424 2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.869 -0.523 6.522 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.223 -1.831 3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.548 0.071 7.068 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.279 -0.578 5.550 1.00 0.00 H new ATOM 295 N THR A 23 -7.484 -3.262 5.243 1.00 0.00 N ATOM 296 CA THR A 23 -8.912 -3.471 5.039 1.00 0.00 C ATOM 297 C THR A 23 -9.486 -2.439 4.074 1.00 0.00 C ATOM 298 O THR A 23 -10.435 -2.721 3.343 1.00 0.00 O ATOM 299 CB THR A 23 -9.686 -3.400 6.368 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.095 -3.477 6.120 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.368 -2.111 7.112 1.00 0.00 C ATOM 0 H THR A 23 -7.244 -2.832 6.136 1.00 0.00 H new ATOM 0 HA THR A 23 -9.028 -4.468 4.613 1.00 0.00 H new ATOM 0 HB THR A 23 -9.379 -4.244 6.986 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.580 -3.433 6.971 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.927 -2.084 8.048 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.300 -2.068 7.326 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.649 -1.257 6.496 1.00 0.00 H new ATOM 309 N GLN A 24 -8.903 -1.244 4.077 1.00 0.00 N ATOM 310 CA GLN A 24 -9.357 -0.171 3.201 1.00 0.00 C ATOM 311 C GLN A 24 -8.242 0.274 2.262 1.00 0.00 C ATOM 312 O GLN A 24 -7.078 -0.077 2.454 1.00 0.00 O ATOM 313 CB GLN A 24 -9.848 1.018 4.029 1.00 0.00 C ATOM 314 CG GLN A 24 -11.277 0.865 4.526 1.00 0.00 C ATOM 315 CD GLN A 24 -11.633 1.875 5.599 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.134 3.001 5.598 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.500 1.477 6.523 1.00 0.00 N ATOM 0 H GLN A 24 -8.116 -0.995 4.676 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.182 -0.552 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.187 1.152 4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.777 1.924 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.963 0.975 3.686 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.415 -0.142 4.920 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.889 0.535 6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.777 2.114 7.270 1.00 0.00 H new ATOM 326 N ASN A 25 -8.605 1.050 1.245 1.00 0.00 N ATOM 327 CA ASN A 25 -7.634 1.542 0.275 1.00 0.00 C ATOM 328 C ASN A 25 -6.901 2.768 0.813 1.00 0.00 C ATOM 329 O ASN A 25 -5.671 2.818 0.812 1.00 0.00 O ATOM 330 CB ASN A 25 -8.330 1.889 -1.043 1.00 0.00 C ATOM 331 CG ASN A 25 -7.566 2.924 -1.845 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.607 4.116 -1.540 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.864 2.473 -2.879 1.00 0.00 N ATOM 0 H ASN A 25 -9.564 1.351 1.072 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.904 0.753 0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.445 0.984 -1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.332 2.263 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.331 3.123 -3.456 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.858 1.476 -3.096 1.00 0.00 H new ATOM 340 N SER A 26 -7.665 3.753 1.273 1.00 0.00 N ATOM 341 CA SER A 26 -7.089 4.980 1.811 1.00 0.00 C ATOM 342 C SER A 26 -5.974 4.666 2.804 1.00 0.00 C ATOM 343 O SER A 26 -4.923 5.308 2.799 1.00 0.00 O ATOM 344 CB SER A 26 -8.171 5.821 2.491 1.00 0.00 C ATOM 345 OG SER A 26 -8.878 5.060 3.454 1.00 0.00 O ATOM 0 H SER A 26 -8.685 3.726 1.284 1.00 0.00 H new ATOM 0 HA SER A 26 -6.665 5.547 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.715 6.687 2.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.866 6.201 1.742 1.00 0.00 H new ATOM 0 HG SER A 26 -9.563 5.620 3.875 1.00 0.00 H new ATOM 351 N HIS A 27 -6.211 3.674 3.656 1.00 0.00 N ATOM 352 CA HIS A 27 -5.227 3.273 4.655 1.00 0.00 C ATOM 353 C HIS A 27 -3.902 2.903 3.996 1.00 0.00 C ATOM 354 O HIS A 27 -2.847 3.420 4.366 1.00 0.00 O ATOM 355 CB HIS A 27 -5.750 2.091 5.472 1.00 0.00 C ATOM 356 CG HIS A 27 -6.802 2.470 6.469 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.105 1.701 7.572 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.621 3.546 6.526 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.067 2.286 8.263 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.397 3.408 7.650 1.00 0.00 N ATOM 0 H HIS A 27 -7.076 3.133 3.675 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.058 4.119 5.321 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.158 1.343 4.793 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.916 1.625 5.996 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.657 4.361 5.819 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.508 1.910 9.174 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.112 4.065 7.961 1.00 0.00 H new ATOM 368 N LEU A 28 -3.963 2.006 3.018 1.00 0.00 N ATOM 369 CA LEU A 28 -2.767 1.567 2.307 1.00 0.00 C ATOM 370 C LEU A 28 -2.063 2.747 1.645 1.00 0.00 C ATOM 371 O LEU A 28 -0.860 2.942 1.819 1.00 0.00 O ATOM 372 CB LEU A 28 -3.133 0.520 1.253 1.00 0.00 C ATOM 373 CG LEU A 28 -2.031 0.157 0.257 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.852 -0.482 0.976 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.570 -0.774 -0.819 1.00 0.00 C ATOM 0 H LEU A 28 -4.828 1.569 2.699 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.086 1.122 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.445 -0.389 1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.996 0.883 0.694 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.685 1.072 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.077 -0.734 0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.450 0.218 1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.183 -1.388 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.772 -1.022 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.943 -1.688 -0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.382 -0.281 -1.354 1.00 0.00 H new ATOM 387 N VAL A 29 -2.821 3.532 0.887 1.00 0.00 N ATOM 388 CA VAL A 29 -2.270 4.696 0.202 1.00 0.00 C ATOM 389 C VAL A 29 -1.366 5.502 1.128 1.00 0.00 C ATOM 390 O VAL A 29 -0.323 6.005 0.710 1.00 0.00 O ATOM 391 CB VAL A 29 -3.386 5.612 -0.334 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.792 6.838 -1.011 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.288 4.848 -1.292 1.00 0.00 C ATOM 0 H VAL A 29 -3.818 3.384 0.731 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.684 4.321 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.991 5.949 0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.596 7.473 -1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.192 7.396 -0.292 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.162 6.525 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.071 5.511 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.698 4.480 -2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.742 4.005 -0.770 1.00 0.00 H new ATOM 403 N ARG A 30 -1.773 5.620 2.387 1.00 0.00 N ATOM 404 CA ARG A 30 -1.000 6.366 3.373 1.00 0.00 C ATOM 405 C ARG A 30 0.227 5.574 3.814 1.00 0.00 C ATOM 406 O ARG A 30 1.309 6.134 3.993 1.00 0.00 O ATOM 407 CB ARG A 30 -1.869 6.700 4.587 1.00 0.00 C ATOM 408 CG ARG A 30 -2.740 7.930 4.394 1.00 0.00 C ATOM 409 CD ARG A 30 -3.689 8.131 5.565 1.00 0.00 C ATOM 410 NE ARG A 30 -4.884 8.877 5.179 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.885 9.141 6.011 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.835 8.722 7.268 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.940 9.825 5.586 1.00 0.00 N ATOM 0 H ARG A 30 -2.633 5.209 2.749 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.665 7.294 2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.507 5.845 4.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.225 6.854 5.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.108 8.811 4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.314 7.830 3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.981 7.160 5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.172 8.663 6.364 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.953 9.213 4.219 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.026 8.195 7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.605 8.926 7.905 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.983 10.148 4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.708 10.027 6.226 1.00 0.00 H new ATOM 427 N HIS A 31 0.051 4.268 3.989 1.00 0.00 N ATOM 428 CA HIS A 31 1.144 3.399 4.409 1.00 0.00 C ATOM 429 C HIS A 31 2.385 3.633 3.552 1.00 0.00 C ATOM 430 O HIS A 31 3.472 3.882 4.072 1.00 0.00 O ATOM 431 CB HIS A 31 0.720 1.933 4.323 1.00 0.00 C ATOM 432 CG HIS A 31 1.866 0.972 4.397 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.473 0.615 5.583 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.515 0.291 3.424 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.447 -0.243 5.335 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.493 -0.456 4.033 1.00 0.00 N ATOM 0 H HIS A 31 -0.838 3.789 3.846 1.00 0.00 H new ATOM 0 HA HIS A 31 1.388 3.639 5.444 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.023 1.717 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.182 1.773 3.388 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.303 0.328 2.366 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.095 -0.693 6.072 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.149 -1.075 3.557 1.00 0.00 H new ATOM 444 N ARG A 32 2.213 3.551 2.237 1.00 0.00 N ATOM 445 CA ARG A 32 3.319 3.751 1.308 1.00 0.00 C ATOM 446 C ARG A 32 4.145 4.973 1.702 1.00 0.00 C ATOM 447 O ARG A 32 5.310 5.095 1.326 1.00 0.00 O ATOM 448 CB ARG A 32 2.792 3.917 -0.118 1.00 0.00 C ATOM 449 CG ARG A 32 2.597 2.600 -0.852 1.00 0.00 C ATOM 450 CD ARG A 32 1.198 2.045 -0.639 1.00 0.00 C ATOM 451 NE ARG A 32 0.260 2.520 -1.653 1.00 0.00 N ATOM 452 CZ ARG A 32 0.108 1.945 -2.840 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.828 0.879 -3.161 1.00 0.00 N ATOM 454 NH2 ARG A 32 -0.766 2.436 -3.710 1.00 0.00 N ATOM 0 H ARG A 32 1.319 3.348 1.791 1.00 0.00 H new ATOM 0 HA ARG A 32 3.960 2.871 1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.841 4.449 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.486 4.539 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.773 2.747 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.334 1.876 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.233 0.956 -0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.840 2.334 0.349 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.309 3.338 -1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.501 0.499 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.709 0.439 -4.074 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.322 3.256 -3.467 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.882 1.993 -4.622 1.00 0.00 H new ATOM 468 N GLY A 33 3.531 5.876 2.461 1.00 0.00 N ATOM 469 CA GLY A 33 4.224 7.076 2.892 1.00 0.00 C ATOM 470 C GLY A 33 5.563 6.774 3.535 1.00 0.00 C ATOM 471 O GLY A 33 6.510 7.550 3.406 1.00 0.00 O ATOM 0 H GLY A 33 2.567 5.798 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.376 7.732 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.598 7.618 3.601 1.00 0.00 H new ATOM 475 N ILE A 34 5.642 5.644 4.230 1.00 0.00 N ATOM 476 CA ILE A 34 6.875 5.242 4.895 1.00 0.00 C ATOM 477 C ILE A 34 7.956 4.884 3.881 1.00 0.00 C ATOM 478 O ILE A 34 9.148 4.922 4.187 1.00 0.00 O ATOM 479 CB ILE A 34 6.645 4.039 5.829 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.322 2.786 5.012 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.524 4.340 6.813 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.558 1.496 5.766 1.00 0.00 C ATOM 0 H ILE A 34 4.867 4.991 4.347 1.00 0.00 H new ATOM 0 HA ILE A 34 7.205 6.095 5.488 1.00 0.00 H new ATOM 0 HB ILE A 34 7.559 3.856 6.394 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.280 2.827 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.930 2.785 4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.373 3.481 7.466 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.791 5.210 7.413 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.604 4.545 6.265 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.308 0.650 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.606 1.433 6.059 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.930 1.475 6.657 1.00 0.00 H new ATOM 494 N HIS A 35 7.531 4.536 2.670 1.00 0.00 N ATOM 495 CA HIS A 35 8.463 4.173 1.608 1.00 0.00 C ATOM 496 C HIS A 35 8.872 5.402 0.800 1.00 0.00 C ATOM 497 O HIS A 35 8.678 5.452 -0.415 1.00 0.00 O ATOM 498 CB HIS A 35 7.835 3.128 0.685 1.00 0.00 C ATOM 499 CG HIS A 35 7.516 1.836 1.373 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.358 0.744 1.351 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.441 1.466 2.107 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.813 -0.243 2.040 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.650 0.170 2.509 1.00 0.00 N ATOM 0 H HIS A 35 6.548 4.498 2.400 1.00 0.00 H new ATOM 0 HA HIS A 35 9.355 3.750 2.070 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.920 3.537 0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.516 2.931 -0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.579 2.076 2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.245 -1.221 2.193 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.010 -0.384 3.078 1.00 0.00 H new