USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 23 HIS : no HD1:sc= -3.58 X(o=-3.6,f=-3.1) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot -168:sc= -1.38 USER MOD Set 2.2: A 15 CYS SG : rot -141:sc= -1.16 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -3.1! K(o=-10!,f=-15) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -4.67! C(o=-10!,f=-17!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0413 K(o=-0.041,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.246 -6.037 -1.349 1.00 0.00 N ATOM 108 CA PHE A 10 -7.163 -5.204 -1.859 1.00 0.00 C ATOM 109 C PHE A 10 -5.813 -5.689 -1.338 1.00 0.00 C ATOM 110 O PHE A 10 -5.553 -5.666 -0.135 1.00 0.00 O ATOM 111 CB PHE A 10 -7.382 -3.744 -1.458 1.00 0.00 C ATOM 112 CG PHE A 10 -8.433 -3.049 -2.276 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.760 -3.063 -1.878 1.00 0.00 C ATOM 114 CD2 PHE A 10 -8.094 -2.382 -3.441 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.730 -2.425 -2.629 1.00 0.00 C ATOM 116 CE2 PHE A 10 -9.059 -1.741 -4.196 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.378 -1.763 -3.789 1.00 0.00 C ATOM 0 HA PHE A 10 -7.162 -5.279 -2.946 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.665 -3.703 -0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.441 -3.204 -1.556 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.040 -3.578 -0.971 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.064 -2.362 -3.764 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.761 -2.444 -2.309 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.781 -1.224 -5.103 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.134 -1.263 -4.377 1.00 0.00 H new ATOM 127 N THR A 11 -4.956 -6.130 -2.254 1.00 0.00 N ATOM 128 CA THR A 11 -3.634 -6.622 -1.889 1.00 0.00 C ATOM 129 C THR A 11 -2.579 -5.532 -2.043 1.00 0.00 C ATOM 130 O THR A 11 -2.687 -4.668 -2.914 1.00 0.00 O ATOM 131 CB THR A 11 -3.230 -7.836 -2.747 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.340 -8.730 -2.885 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.054 -8.572 -2.124 1.00 0.00 C ATOM 0 H THR A 11 -5.154 -6.156 -3.254 1.00 0.00 H new ATOM 0 HA THR A 11 -3.688 -6.926 -0.844 1.00 0.00 H new ATOM 0 HB THR A 11 -2.931 -7.474 -3.731 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.075 -9.498 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.787 -9.425 -2.748 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.201 -7.897 -2.048 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.330 -8.922 -1.129 1.00 0.00 H new ATOM 141 N CYS A 12 -1.560 -5.578 -1.192 1.00 0.00 N ATOM 142 CA CYS A 12 -0.484 -4.594 -1.233 1.00 0.00 C ATOM 143 C CYS A 12 0.739 -5.155 -1.953 1.00 0.00 C ATOM 144 O CYS A 12 1.296 -6.174 -1.549 1.00 0.00 O ATOM 145 CB CYS A 12 -0.102 -4.166 0.185 1.00 0.00 C ATOM 146 SG CYS A 12 1.060 -2.765 0.252 1.00 0.00 S ATOM 0 H CYS A 12 -1.456 -6.286 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.842 -3.724 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.008 -3.899 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.341 -5.017 0.703 1.00 0.00 H new ATOM 0 HG CYS A 12 1.526 -2.645 1.460 1.00 0.00 H new ATOM 151 N GLU A 13 1.149 -4.480 -3.023 1.00 0.00 N ATOM 152 CA GLU A 13 2.306 -4.911 -3.799 1.00 0.00 C ATOM 153 C GLU A 13 3.600 -4.387 -3.185 1.00 0.00 C ATOM 154 O GLU A 13 4.589 -4.168 -3.885 1.00 0.00 O ATOM 155 CB GLU A 13 2.184 -4.430 -5.247 1.00 0.00 C ATOM 156 CG GLU A 13 2.038 -2.923 -5.377 1.00 0.00 C ATOM 157 CD GLU A 13 2.061 -2.457 -6.819 1.00 0.00 C ATOM 158 OE1 GLU A 13 1.121 -2.795 -7.568 1.00 0.00 O ATOM 159 OE2 GLU A 13 3.020 -1.753 -7.199 1.00 0.00 O ATOM 0 H GLU A 13 0.698 -3.634 -3.371 1.00 0.00 H new ATOM 0 HA GLU A 13 2.334 -6.001 -3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.065 -4.751 -5.803 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.322 -4.911 -5.710 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.102 -2.611 -4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.844 -2.435 -4.829 1.00 0.00 H new ATOM 166 N TYR A 14 3.586 -4.188 -1.871 1.00 0.00 N ATOM 167 CA TYR A 14 4.757 -3.687 -1.162 1.00 0.00 C ATOM 168 C TYR A 14 5.175 -4.649 -0.053 1.00 0.00 C ATOM 169 O TYR A 14 6.364 -4.859 0.187 1.00 0.00 O ATOM 170 CB TYR A 14 4.470 -2.305 -0.572 1.00 0.00 C ATOM 171 CG TYR A 14 4.150 -1.257 -1.614 1.00 0.00 C ATOM 172 CD1 TYR A 14 2.977 -1.320 -2.355 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.022 -0.202 -1.856 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.682 -0.365 -3.308 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.735 0.758 -2.806 1.00 0.00 C ATOM 176 CZ TYR A 14 3.564 0.672 -3.530 1.00 0.00 C ATOM 177 OH TYR A 14 3.273 1.627 -4.478 1.00 0.00 O ATOM 0 H TYR A 14 2.777 -4.366 -1.276 1.00 0.00 H new ATOM 0 HA TYR A 14 5.576 -3.606 -1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.633 -2.382 0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.335 -1.979 0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.284 -2.130 -2.183 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.940 -0.132 -1.291 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.766 -0.430 -3.876 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.423 1.572 -2.981 1.00 0.00 H new ATOM 0 HH TYR A 14 3.996 2.288 -4.509 1.00 0.00 H new ATOM 187 N CYS A 15 4.188 -5.230 0.620 1.00 0.00 N ATOM 188 CA CYS A 15 4.450 -6.170 1.703 1.00 0.00 C ATOM 189 C CYS A 15 3.558 -7.402 1.582 1.00 0.00 C ATOM 190 O CYS A 15 3.495 -8.227 2.492 1.00 0.00 O ATOM 191 CB CYS A 15 4.226 -5.495 3.057 1.00 0.00 C ATOM 192 SG CYS A 15 2.546 -4.828 3.286 1.00 0.00 S ATOM 0 H CYS A 15 3.199 -5.066 0.434 1.00 0.00 H new ATOM 0 HA CYS A 15 5.490 -6.488 1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.430 -6.216 3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.946 -4.684 3.170 1.00 0.00 H new ATOM 0 HG CYS A 15 2.613 -3.689 3.909 1.00 0.00 H new ATOM 197 N ASN A 16 2.869 -7.518 0.451 1.00 0.00 N ATOM 198 CA ASN A 16 1.980 -8.649 0.211 1.00 0.00 C ATOM 199 C ASN A 16 0.893 -8.724 1.280 1.00 0.00 C ATOM 200 O ASN A 16 0.446 -9.808 1.652 1.00 0.00 O ATOM 201 CB ASN A 16 2.777 -9.955 0.186 1.00 0.00 C ATOM 202 CG ASN A 16 3.774 -10.002 -0.955 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.447 -10.428 -2.063 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.999 -9.564 -0.688 1.00 0.00 N ATOM 0 H ASN A 16 2.909 -6.843 -0.313 1.00 0.00 H new ATOM 0 HA ASN A 16 1.502 -8.504 -0.758 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.306 -10.073 1.132 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.089 -10.796 0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.713 -9.572 -1.416 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.225 -9.220 0.245 1.00 0.00 H new ATOM 211 N LYS A 17 0.473 -7.562 1.769 1.00 0.00 N ATOM 212 CA LYS A 17 -0.563 -7.493 2.794 1.00 0.00 C ATOM 213 C LYS A 17 -1.913 -7.136 2.180 1.00 0.00 C ATOM 214 O LYS A 17 -2.014 -6.212 1.373 1.00 0.00 O ATOM 215 CB LYS A 17 -0.187 -6.462 3.860 1.00 0.00 C ATOM 216 CG LYS A 17 -1.037 -6.547 5.115 1.00 0.00 C ATOM 217 CD LYS A 17 -0.592 -5.537 6.160 1.00 0.00 C ATOM 218 CE LYS A 17 -1.358 -5.709 7.463 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.697 -6.687 8.370 1.00 0.00 N ATOM 0 H LYS A 17 0.834 -6.655 1.472 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.644 -8.475 3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.860 -6.597 4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.280 -5.462 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.082 -6.372 4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.975 -7.553 5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.476 -5.651 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.743 -4.527 5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.440 -4.745 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.373 -6.043 7.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.250 -6.776 9.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.641 -7.613 7.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.262 -6.356 8.598 1.00 0.00 H new ATOM 233 N VAL A 18 -2.948 -7.874 2.569 1.00 0.00 N ATOM 234 CA VAL A 18 -4.293 -7.633 2.058 1.00 0.00 C ATOM 235 C VAL A 18 -5.094 -6.755 3.013 1.00 0.00 C ATOM 236 O VAL A 18 -4.745 -6.615 4.186 1.00 0.00 O ATOM 237 CB VAL A 18 -5.053 -8.954 1.833 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.782 -9.494 0.438 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.670 -9.975 2.893 1.00 0.00 C ATOM 0 H VAL A 18 -2.881 -8.643 3.236 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.182 -7.119 1.103 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.122 -8.758 1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.327 -10.427 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.111 -8.766 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.714 -9.676 0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.216 -10.902 2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.599 -10.169 2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.920 -9.586 3.880 1.00 0.00 H new ATOM 249 N PHE A 19 -6.170 -6.165 2.503 1.00 0.00 N ATOM 250 CA PHE A 19 -7.021 -5.299 3.311 1.00 0.00 C ATOM 251 C PHE A 19 -8.496 -5.552 3.009 1.00 0.00 C ATOM 252 O PHE A 19 -8.835 -6.346 2.132 1.00 0.00 O ATOM 253 CB PHE A 19 -6.681 -3.829 3.053 1.00 0.00 C ATOM 254 CG PHE A 19 -5.251 -3.483 3.352 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.218 -4.072 2.640 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.938 -2.569 4.345 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.901 -3.756 2.915 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.623 -2.249 4.624 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.603 -2.843 3.907 1.00 0.00 C ATOM 0 H PHE A 19 -6.473 -6.271 1.535 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.838 -5.528 4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.893 -3.593 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.333 -3.202 3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.445 -4.786 1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.732 -2.101 4.908 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.105 -4.223 2.354 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.393 -1.536 5.402 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.574 -2.594 4.122 1.00 0.00 H new ATOM 269 N LYS A 20 -9.369 -4.871 3.744 1.00 0.00 N ATOM 270 CA LYS A 20 -10.807 -5.019 3.557 1.00 0.00 C ATOM 271 C LYS A 20 -11.338 -3.980 2.575 1.00 0.00 C ATOM 272 O LYS A 20 -12.172 -4.287 1.722 1.00 0.00 O ATOM 273 CB LYS A 20 -11.533 -4.887 4.898 1.00 0.00 C ATOM 274 CG LYS A 20 -11.007 -5.826 5.969 1.00 0.00 C ATOM 275 CD LYS A 20 -11.747 -7.153 5.960 1.00 0.00 C ATOM 276 CE LYS A 20 -11.070 -8.163 5.046 1.00 0.00 C ATOM 277 NZ LYS A 20 -10.052 -8.972 5.772 1.00 0.00 N ATOM 0 H LYS A 20 -9.105 -4.211 4.475 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.994 -6.011 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.443 -3.860 5.251 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.595 -5.080 4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.943 -6.001 5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.110 -5.357 6.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.793 -7.552 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.775 -6.996 5.632 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.822 -8.825 4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.594 -7.640 4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.613 -9.648 5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.321 -8.343 6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.510 -9.491 6.548 1.00 0.00 H new ATOM 291 N PHE A 21 -10.850 -2.751 2.699 1.00 0.00 N ATOM 292 CA PHE A 21 -11.275 -1.666 1.822 1.00 0.00 C ATOM 293 C PHE A 21 -10.073 -0.991 1.170 1.00 0.00 C ATOM 294 O PHE A 21 -8.939 -1.139 1.626 1.00 0.00 O ATOM 295 CB PHE A 21 -12.089 -0.636 2.608 1.00 0.00 C ATOM 296 CG PHE A 21 -13.442 -1.135 3.028 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.564 -2.275 3.806 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.592 -0.465 2.644 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.807 -2.737 4.195 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.838 -0.922 3.030 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.946 -2.060 3.806 1.00 0.00 C ATOM 0 H PHE A 21 -10.159 -2.481 3.399 1.00 0.00 H new ATOM 0 HA PHE A 21 -11.900 -2.091 1.037 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.528 -0.341 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.214 0.259 1.998 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.677 -2.809 4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.514 0.424 2.036 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.888 -3.626 4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.727 -0.390 2.725 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.919 -2.419 4.108 1.00 0.00 H new ATOM 311 N LYS A 22 -10.328 -0.248 0.098 1.00 0.00 N ATOM 312 CA LYS A 22 -9.269 0.452 -0.619 1.00 0.00 C ATOM 313 C LYS A 22 -8.576 1.465 0.288 1.00 0.00 C ATOM 314 O LYS A 22 -7.409 1.297 0.645 1.00 0.00 O ATOM 315 CB LYS A 22 -9.839 1.160 -1.850 1.00 0.00 C ATOM 316 CG LYS A 22 -8.797 1.921 -2.651 1.00 0.00 C ATOM 317 CD LYS A 22 -9.434 2.732 -3.767 1.00 0.00 C ATOM 318 CE LYS A 22 -10.079 4.002 -3.235 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.234 4.431 -4.072 1.00 0.00 N ATOM 0 H LYS A 22 -11.260 -0.115 -0.294 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.533 -0.285 -0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.314 0.422 -2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.618 1.853 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.242 2.585 -1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.078 1.219 -3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.677 2.990 -4.508 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.185 2.127 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.414 3.837 -2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.337 4.800 -3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.646 5.300 -3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.910 4.613 -5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.954 3.680 -4.082 1.00 0.00 H new ATOM 333 N HIS A 23 -9.302 2.515 0.658 1.00 0.00 N ATOM 334 CA HIS A 23 -8.757 3.553 1.525 1.00 0.00 C ATOM 335 C HIS A 23 -7.876 2.946 2.613 1.00 0.00 C ATOM 336 O HIS A 23 -6.799 3.462 2.912 1.00 0.00 O ATOM 337 CB HIS A 23 -9.888 4.362 2.161 1.00 0.00 C ATOM 338 CG HIS A 23 -11.018 3.517 2.666 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.273 3.519 2.094 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.076 2.639 3.694 1.00 0.00 C ATOM 341 CE1 HIS A 23 -13.054 2.680 2.750 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.352 2.132 3.725 1.00 0.00 N ATOM 0 H HIS A 23 -10.269 2.669 0.371 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.144 4.216 0.914 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.485 4.947 2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.274 5.070 1.428 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.269 2.384 4.365 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.091 2.477 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.701 1.444 4.393 1.00 0.00 H new ATOM 350 N SER A 24 -8.342 1.849 3.201 1.00 0.00 N ATOM 351 CA SER A 24 -7.598 1.174 4.259 1.00 0.00 C ATOM 352 C SER A 24 -6.155 0.923 3.833 1.00 0.00 C ATOM 353 O SER A 24 -5.215 1.249 4.560 1.00 0.00 O ATOM 354 CB SER A 24 -8.273 -0.150 4.620 1.00 0.00 C ATOM 355 OG SER A 24 -9.229 0.029 5.651 1.00 0.00 O ATOM 0 H SER A 24 -9.231 1.409 2.963 1.00 0.00 H new ATOM 0 HA SER A 24 -7.592 1.822 5.136 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.759 -0.566 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.520 -0.871 4.939 1.00 0.00 H new ATOM 0 HG SER A 24 -9.647 -0.832 5.862 1.00 0.00 H new ATOM 361 N LEU A 25 -5.986 0.341 2.651 1.00 0.00 N ATOM 362 CA LEU A 25 -4.658 0.045 2.126 1.00 0.00 C ATOM 363 C LEU A 25 -3.920 1.328 1.757 1.00 0.00 C ATOM 364 O LEU A 25 -2.777 1.537 2.165 1.00 0.00 O ATOM 365 CB LEU A 25 -4.762 -0.866 0.902 1.00 0.00 C ATOM 366 CG LEU A 25 -3.555 -0.871 -0.036 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.344 -1.479 0.655 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.878 -1.629 -1.316 1.00 0.00 C ATOM 0 H LEU A 25 -6.753 0.065 2.038 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.093 -0.467 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.933 -1.886 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.641 -0.572 0.329 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.318 0.160 -0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.495 -1.474 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.100 -0.895 1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.569 -2.505 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.008 -1.623 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.141 -2.658 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.717 -1.150 -1.821 1.00 0.00 H new ATOM 380 N GLN A 26 -4.582 2.185 0.986 1.00 0.00 N ATOM 381 CA GLN A 26 -3.988 3.448 0.564 1.00 0.00 C ATOM 382 C GLN A 26 -3.303 4.145 1.734 1.00 0.00 C ATOM 383 O GLN A 26 -2.173 4.618 1.613 1.00 0.00 O ATOM 384 CB GLN A 26 -5.058 4.363 -0.035 1.00 0.00 C ATOM 385 CG GLN A 26 -5.720 3.792 -1.279 1.00 0.00 C ATOM 386 CD GLN A 26 -4.761 3.669 -2.447 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.834 4.466 -2.590 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.980 2.666 -3.289 1.00 0.00 N ATOM 0 H GLN A 26 -5.529 2.028 0.641 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.237 3.232 -0.196 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.823 4.555 0.718 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.606 5.323 -0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.133 2.810 -1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.556 4.430 -1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.761 2.029 -3.131 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.367 2.532 -4.093 1.00 0.00 H new ATOM 397 N ALA A 27 -3.995 4.206 2.867 1.00 0.00 N ATOM 398 CA ALA A 27 -3.452 4.845 4.060 1.00 0.00 C ATOM 399 C ALA A 27 -2.217 4.106 4.564 1.00 0.00 C ATOM 400 O ALA A 27 -1.277 4.721 5.071 1.00 0.00 O ATOM 401 CB ALA A 27 -4.511 4.912 5.151 1.00 0.00 C ATOM 0 H ALA A 27 -4.932 3.821 2.984 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.154 5.859 3.795 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.092 5.391 6.036 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.364 5.490 4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.836 3.903 5.405 1.00 0.00 H new ATOM 407 N HIS A 28 -2.224 2.785 4.422 1.00 0.00 N ATOM 408 CA HIS A 28 -1.103 1.962 4.863 1.00 0.00 C ATOM 409 C HIS A 28 0.153 2.277 4.056 1.00 0.00 C ATOM 410 O HIS A 28 1.237 2.445 4.615 1.00 0.00 O ATOM 411 CB HIS A 28 -1.449 0.479 4.733 1.00 0.00 C ATOM 412 CG HIS A 28 -0.253 -0.400 4.536 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.566 -0.800 5.571 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.261 -0.959 3.415 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.532 -1.565 5.095 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.369 -1.677 3.789 1.00 0.00 N ATOM 0 H HIS A 28 -2.993 2.261 4.005 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.907 2.190 5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.981 0.159 5.629 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.130 0.346 3.892 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.445 -0.545 6.551 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.129 -0.858 2.413 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.321 -2.021 5.675 1.00 0.00 H new ATOM 424 N LEU A 29 -0.001 2.353 2.738 1.00 0.00 N ATOM 425 CA LEU A 29 1.121 2.646 1.853 1.00 0.00 C ATOM 426 C LEU A 29 1.958 3.798 2.399 1.00 0.00 C ATOM 427 O LEU A 29 3.130 3.946 2.050 1.00 0.00 O ATOM 428 CB LEU A 29 0.613 2.989 0.451 1.00 0.00 C ATOM 429 CG LEU A 29 -0.474 2.073 -0.112 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.848 2.494 -1.524 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.013 0.623 -0.090 1.00 0.00 C ATOM 0 H LEU A 29 -0.891 2.216 2.259 1.00 0.00 H new ATOM 0 HA LEU A 29 1.751 1.758 1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.229 4.009 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.461 2.977 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.359 2.162 0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.623 1.831 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.221 3.518 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.031 2.435 -2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.799 -0.015 -0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.887 0.518 -0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.204 0.326 0.936 1.00 0.00 H new ATOM 443 N ARG A 30 1.351 4.610 3.257 1.00 0.00 N ATOM 444 CA ARG A 30 2.041 5.748 3.852 1.00 0.00 C ATOM 445 C ARG A 30 3.354 5.312 4.496 1.00 0.00 C ATOM 446 O ARG A 30 4.388 5.956 4.317 1.00 0.00 O ATOM 447 CB ARG A 30 1.149 6.424 4.895 1.00 0.00 C ATOM 448 CG ARG A 30 0.036 7.265 4.292 1.00 0.00 C ATOM 449 CD ARG A 30 -0.411 8.364 5.244 1.00 0.00 C ATOM 450 NE ARG A 30 0.349 9.596 5.054 1.00 0.00 N ATOM 451 CZ ARG A 30 0.123 10.454 4.066 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.837 10.216 3.183 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.857 11.554 3.959 1.00 0.00 N ATOM 0 H ARG A 30 0.382 4.501 3.556 1.00 0.00 H new ATOM 0 HA ARG A 30 2.265 6.461 3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.709 5.659 5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.766 7.057 5.533 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.380 7.709 3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.813 6.626 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.471 8.565 5.093 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.295 8.022 6.272 1.00 0.00 H new ATOM 0 HE ARG A 30 1.095 9.809 5.717 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.404 9.372 3.262 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.008 10.877 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.596 11.742 4.636 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.682 12.212 3.199 1.00 0.00 H new ATOM 467 N ILE A 31 3.304 4.216 5.245 1.00 0.00 N ATOM 468 CA ILE A 31 4.489 3.694 5.914 1.00 0.00 C ATOM 469 C ILE A 31 5.485 3.129 4.907 1.00 0.00 C ATOM 470 O ILE A 31 6.680 3.031 5.188 1.00 0.00 O ATOM 471 CB ILE A 31 4.124 2.595 6.930 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.592 1.357 6.205 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.098 3.114 7.926 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.878 0.062 6.932 1.00 0.00 C ATOM 0 H ILE A 31 2.456 3.672 5.404 1.00 0.00 H new ATOM 0 HA ILE A 31 4.946 4.530 6.444 1.00 0.00 H new ATOM 0 HB ILE A 31 5.023 2.314 7.478 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.515 1.459 6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.034 1.311 5.210 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.850 2.326 8.637 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.511 3.969 8.461 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.197 3.419 7.394 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.473 -0.773 6.361 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.955 -0.063 7.043 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.413 0.087 7.917 1.00 0.00 H new ATOM 486 N HIS A 32 4.986 2.761 3.732 1.00 0.00 N ATOM 487 CA HIS A 32 5.832 2.208 2.680 1.00 0.00 C ATOM 488 C HIS A 32 6.642 3.308 2.000 1.00 0.00 C ATOM 489 O HIS A 32 7.841 3.155 1.763 1.00 0.00 O ATOM 490 CB HIS A 32 4.982 1.471 1.646 1.00 0.00 C ATOM 491 CG HIS A 32 4.781 0.020 1.959 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.823 -0.843 2.229 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.651 -0.719 2.046 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.342 -2.050 2.467 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.026 -2.002 2.362 1.00 0.00 N ATOM 0 H HIS A 32 3.999 2.836 3.484 1.00 0.00 H new ATOM 0 HA HIS A 32 6.524 1.502 3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.009 1.957 1.575 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.455 1.561 0.668 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.642 -0.366 1.895 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.925 -2.927 2.707 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.392 -2.790 2.494 1.00 0.00 H new