USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 0:sc= -1.59 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.389 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.96 K(o=-7.8,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.64! C(o=-7.8!,f=-8.9!) USER MOD Set 2.1: A 24 HIS : no HD1:sc= 0.922 K(o=2,f=-3) USER MOD Set 2.2: A 26 SER OG : rot -91:sc= 1.05 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0355 X(o=-0.035,f=-0.48) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= 0.0386 (180deg=0.0239) USER MOD Single : A 25 ASN : amide:sc= 0.269 K(o=0.27,f=-4.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.705 K(o=-0.7,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.758 -8.044 1.339 1.00 0.00 N ATOM 103 CA LYS A 11 -6.128 -6.670 1.023 1.00 0.00 C ATOM 104 C LYS A 11 -5.267 -6.122 -0.111 1.00 0.00 C ATOM 105 O LYS A 11 -4.078 -6.422 -0.222 1.00 0.00 O ATOM 106 CB LYS A 11 -5.983 -5.783 2.262 1.00 0.00 C ATOM 107 CG LYS A 11 -7.125 -5.928 3.251 1.00 0.00 C ATOM 108 CD LYS A 11 -6.929 -7.133 4.157 1.00 0.00 C ATOM 109 CE LYS A 11 -8.086 -7.292 5.131 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.725 -8.163 6.283 1.00 0.00 N ATOM 0 HA LYS A 11 -7.169 -6.665 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.046 -6.025 2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.916 -4.742 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.200 -5.025 3.857 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.066 -6.028 2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.836 -8.034 3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.997 -7.025 4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.389 -6.311 5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.944 -7.716 4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.540 -8.246 6.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.460 -9.107 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.923 -7.745 6.796 1.00 0.00 H new ATOM 124 N PRO A 12 -5.879 -5.298 -0.974 1.00 0.00 N ATOM 125 CA PRO A 12 -5.187 -4.689 -2.114 1.00 0.00 C ATOM 126 C PRO A 12 -4.170 -3.639 -1.681 1.00 0.00 C ATOM 127 O PRO A 12 -3.412 -3.119 -2.501 1.00 0.00 O ATOM 128 CB PRO A 12 -6.320 -4.039 -2.912 1.00 0.00 C ATOM 129 CG PRO A 12 -7.390 -3.780 -1.907 1.00 0.00 C ATOM 130 CD PRO A 12 -7.294 -4.896 -0.904 1.00 0.00 C ATOM 0 HA PRO A 12 -4.614 -5.422 -2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.990 -3.115 -3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.673 -4.697 -3.706 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.249 -2.811 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.373 -3.762 -2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.567 -4.561 0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.959 -5.722 -1.157 1.00 0.00 H new ATOM 138 N TYR A 13 -4.158 -3.331 -0.389 1.00 0.00 N ATOM 139 CA TYR A 13 -3.234 -2.341 0.153 1.00 0.00 C ATOM 140 C TYR A 13 -2.258 -2.986 1.132 1.00 0.00 C ATOM 141 O TYR A 13 -2.651 -3.457 2.200 1.00 0.00 O ATOM 142 CB TYR A 13 -4.007 -1.220 0.848 1.00 0.00 C ATOM 143 CG TYR A 13 -5.043 -0.560 -0.034 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.331 -1.072 -0.128 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.733 0.576 -0.772 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.280 -0.473 -0.933 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.677 1.182 -1.579 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.948 0.653 -1.657 1.00 0.00 C ATOM 149 OH TYR A 13 -7.892 1.254 -2.459 1.00 0.00 O ATOM 0 H TYR A 13 -4.778 -3.753 0.303 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.664 -1.920 -0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.500 -1.624 1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.302 -0.464 1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.595 -1.953 0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.738 0.992 -0.714 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.277 -0.884 -0.995 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.421 2.065 -2.145 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.497 2.036 -2.899 1.00 0.00 H new ATOM 159 N LYS A 14 -0.982 -3.002 0.761 1.00 0.00 N ATOM 160 CA LYS A 14 0.053 -3.585 1.606 1.00 0.00 C ATOM 161 C LYS A 14 1.305 -2.713 1.613 1.00 0.00 C ATOM 162 O LYS A 14 1.817 -2.336 0.559 1.00 0.00 O ATOM 163 CB LYS A 14 0.403 -4.993 1.120 1.00 0.00 C ATOM 164 CG LYS A 14 1.627 -5.584 1.798 1.00 0.00 C ATOM 165 CD LYS A 14 2.019 -6.916 1.180 1.00 0.00 C ATOM 166 CE LYS A 14 3.487 -7.233 1.421 1.00 0.00 C ATOM 167 NZ LYS A 14 4.029 -8.164 0.393 1.00 0.00 N ATOM 0 H LYS A 14 -0.640 -2.618 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.334 -3.643 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.450 -5.650 1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.572 -4.965 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.460 -4.886 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.425 -5.720 2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.401 -7.709 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.822 -6.893 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.064 -6.308 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.605 -7.675 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.032 -8.355 0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.495 -9.056 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.939 -7.732 -0.549 1.00 0.00 H new ATOM 181 N CYS A 15 1.793 -2.397 2.808 1.00 0.00 N ATOM 182 CA CYS A 15 2.985 -1.571 2.954 1.00 0.00 C ATOM 183 C CYS A 15 4.204 -2.263 2.351 1.00 0.00 C ATOM 184 O CYS A 15 4.535 -3.390 2.718 1.00 0.00 O ATOM 185 CB CYS A 15 3.239 -1.261 4.430 1.00 0.00 C ATOM 186 SG CYS A 15 4.427 0.092 4.712 1.00 0.00 S ATOM 0 H CYS A 15 1.381 -2.701 3.690 1.00 0.00 H new ATOM 0 HA CYS A 15 2.817 -0.637 2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.292 -1.003 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.607 -2.162 4.921 1.00 0.00 H new ATOM 0 HG CYS A 15 4.845 0.547 3.569 1.00 0.00 H new ATOM 191 N ASN A 16 4.868 -1.580 1.425 1.00 0.00 N ATOM 192 CA ASN A 16 6.051 -2.129 0.771 1.00 0.00 C ATOM 193 C ASN A 16 7.325 -1.649 1.459 1.00 0.00 C ATOM 194 O ASN A 16 8.425 -1.814 0.933 1.00 0.00 O ATOM 195 CB ASN A 16 6.074 -1.730 -0.706 1.00 0.00 C ATOM 196 CG ASN A 16 5.298 -2.699 -1.579 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.407 -3.915 -1.424 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.510 -2.162 -2.502 1.00 0.00 N ATOM 0 H ASN A 16 4.608 -0.645 1.110 1.00 0.00 H new ATOM 0 HA ASN A 16 6.006 -3.215 0.846 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.654 -0.730 -0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.107 -1.682 -1.051 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.964 -2.763 -3.119 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.451 -1.148 -2.595 1.00 0.00 H new ATOM 205 N GLU A 17 7.167 -1.055 2.637 1.00 0.00 N ATOM 206 CA GLU A 17 8.306 -0.551 3.397 1.00 0.00 C ATOM 207 C GLU A 17 8.710 -1.536 4.489 1.00 0.00 C ATOM 208 O GLU A 17 9.896 -1.760 4.732 1.00 0.00 O ATOM 209 CB GLU A 17 7.972 0.807 4.017 1.00 0.00 C ATOM 210 CG GLU A 17 7.945 1.946 3.012 1.00 0.00 C ATOM 211 CD GLU A 17 9.320 2.533 2.758 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.305 1.765 2.781 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.411 3.758 2.535 1.00 0.00 O ATOM 0 H GLU A 17 6.263 -0.911 3.086 1.00 0.00 H new ATOM 0 HA GLU A 17 9.145 -0.433 2.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.001 0.744 4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.706 1.034 4.791 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.529 1.586 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.281 2.730 3.375 1.00 0.00 H new ATOM 220 N CYS A 18 7.715 -2.122 5.147 1.00 0.00 N ATOM 221 CA CYS A 18 7.965 -3.083 6.215 1.00 0.00 C ATOM 222 C CYS A 18 7.319 -4.429 5.898 1.00 0.00 C ATOM 223 O CYS A 18 7.956 -5.475 6.003 1.00 0.00 O ATOM 224 CB CYS A 18 7.430 -2.549 7.545 1.00 0.00 C ATOM 225 SG CYS A 18 5.682 -2.039 7.493 1.00 0.00 S ATOM 0 H CYS A 18 6.728 -1.948 4.959 1.00 0.00 H new ATOM 0 HA CYS A 18 9.042 -3.227 6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.550 -3.318 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.037 -1.697 7.853 1.00 0.00 H new ATOM 0 HG CYS A 18 5.475 -1.304 6.441 1.00 0.00 H new ATOM 230 N GLY A 19 6.047 -4.392 5.509 1.00 0.00 N ATOM 231 CA GLY A 19 5.336 -5.614 5.183 1.00 0.00 C ATOM 232 C GLY A 19 3.995 -5.708 5.883 1.00 0.00 C ATOM 233 O GLY A 19 3.495 -6.804 6.139 1.00 0.00 O ATOM 0 H GLY A 19 5.498 -3.538 5.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.184 -5.666 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.948 -6.472 5.460 1.00 0.00 H new ATOM 237 N LYS A 20 3.410 -4.557 6.195 1.00 0.00 N ATOM 238 CA LYS A 20 2.118 -4.513 6.870 1.00 0.00 C ATOM 239 C LYS A 20 0.977 -4.457 5.859 1.00 0.00 C ATOM 240 O LYS A 20 1.207 -4.442 4.650 1.00 0.00 O ATOM 241 CB LYS A 20 2.048 -3.301 7.802 1.00 0.00 C ATOM 242 CG LYS A 20 2.568 -3.578 9.202 1.00 0.00 C ATOM 243 CD LYS A 20 1.999 -2.597 10.213 1.00 0.00 C ATOM 244 CE LYS A 20 0.645 -3.056 10.733 1.00 0.00 C ATOM 245 NZ LYS A 20 -0.076 -1.963 11.441 1.00 0.00 N ATOM 0 H LYS A 20 3.810 -3.641 5.991 1.00 0.00 H new ATOM 0 HA LYS A 20 2.013 -5.424 7.459 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.623 -2.484 7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.014 -2.964 7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.306 -4.595 9.494 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.656 -3.515 9.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.693 -2.489 11.047 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.899 -1.614 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.038 -3.412 9.901 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.783 -3.899 11.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.881 -2.361 11.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.572 -1.493 12.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.424 -1.270 10.748 1.00 0.00 H new ATOM 259 N VAL A 21 -0.252 -4.424 6.363 1.00 0.00 N ATOM 260 CA VAL A 21 -1.429 -4.368 5.503 1.00 0.00 C ATOM 261 C VAL A 21 -2.559 -3.590 6.169 1.00 0.00 C ATOM 262 O VAL A 21 -2.690 -3.591 7.393 1.00 0.00 O ATOM 263 CB VAL A 21 -1.932 -5.779 5.147 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.875 -5.724 3.954 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.760 -6.707 4.868 1.00 0.00 C ATOM 0 H VAL A 21 -0.459 -4.435 7.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.129 -3.856 4.588 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.485 -6.175 5.999 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.221 -6.730 3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.731 -5.094 4.196 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.350 -5.308 3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.134 -7.700 4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.178 -6.317 4.033 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.127 -6.770 5.753 1.00 0.00 H new ATOM 275 N PHE A 22 -3.373 -2.927 5.355 1.00 0.00 N ATOM 276 CA PHE A 22 -4.493 -2.144 5.865 1.00 0.00 C ATOM 277 C PHE A 22 -5.702 -2.258 4.941 1.00 0.00 C ATOM 278 O PHE A 22 -5.559 -2.335 3.721 1.00 0.00 O ATOM 279 CB PHE A 22 -4.089 -0.676 6.017 1.00 0.00 C ATOM 280 CG PHE A 22 -2.847 -0.478 6.838 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.598 -0.748 6.304 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.929 -0.021 8.143 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.452 -0.567 7.056 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.788 0.163 8.900 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.548 -0.111 8.357 1.00 0.00 C ATOM 0 H PHE A 22 -3.278 -2.916 4.339 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.767 -2.541 6.842 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.933 -0.246 5.028 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.911 -0.127 6.477 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.518 -1.104 5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.896 0.194 8.574 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.516 -0.781 6.628 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.866 0.521 9.916 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.345 0.031 8.948 1.00 0.00 H new ATOM 295 N ARG A 23 -6.892 -2.268 5.532 1.00 0.00 N ATOM 296 CA ARG A 23 -8.126 -2.375 4.763 1.00 0.00 C ATOM 297 C ARG A 23 -8.287 -1.182 3.825 1.00 0.00 C ATOM 298 O ARG A 23 -8.469 -1.347 2.619 1.00 0.00 O ATOM 299 CB ARG A 23 -9.331 -2.465 5.702 1.00 0.00 C ATOM 300 CG ARG A 23 -9.325 -3.703 6.583 1.00 0.00 C ATOM 301 CD ARG A 23 -10.395 -3.625 7.661 1.00 0.00 C ATOM 302 NE ARG A 23 -11.741 -3.730 7.105 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.831 -3.299 7.731 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.733 -2.736 8.927 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.021 -3.429 7.159 1.00 0.00 N ATOM 0 H ARG A 23 -7.028 -2.203 6.541 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.073 -3.283 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.354 -1.578 6.336 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.245 -2.456 5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.489 -4.589 5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.346 -3.815 7.048 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.239 -4.424 8.385 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.298 -2.683 8.200 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.851 -4.158 6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.819 -2.633 9.369 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.571 -2.406 9.406 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.100 -3.860 6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.857 -3.098 7.640 1.00 0.00 H new ATOM 319 N HIS A 24 -8.218 0.021 4.388 1.00 0.00 N ATOM 320 CA HIS A 24 -8.356 1.242 3.602 1.00 0.00 C ATOM 321 C HIS A 24 -7.027 1.986 3.517 1.00 0.00 C ATOM 322 O HIS A 24 -6.252 2.003 4.473 1.00 0.00 O ATOM 323 CB HIS A 24 -9.424 2.149 4.213 1.00 0.00 C ATOM 324 CG HIS A 24 -10.123 3.012 3.209 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.760 4.319 2.958 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.167 2.749 2.389 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.553 4.822 2.028 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.415 3.890 1.666 1.00 0.00 N ATOM 0 H HIS A 24 -8.067 0.176 5.385 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.661 0.963 2.593 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.162 1.533 4.726 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.960 2.785 4.967 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.705 1.815 2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.504 5.825 1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.146 4.000 0.963 1.00 0.00 H new ATOM 336 N ASN A 25 -6.770 2.600 2.367 1.00 0.00 N ATOM 337 CA ASN A 25 -5.534 3.345 2.157 1.00 0.00 C ATOM 338 C ASN A 25 -5.404 4.480 3.168 1.00 0.00 C ATOM 339 O ASN A 25 -4.344 4.681 3.759 1.00 0.00 O ATOM 340 CB ASN A 25 -5.487 3.905 0.734 1.00 0.00 C ATOM 341 CG ASN A 25 -6.771 4.615 0.350 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.843 4.011 0.322 1.00 0.00 O ATOM 343 ND2 ASN A 25 -6.667 5.905 0.051 1.00 0.00 N ATOM 0 H ASN A 25 -7.401 2.596 1.566 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.698 2.660 2.298 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.651 4.599 0.647 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.301 3.092 0.032 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.497 6.435 -0.215 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.757 6.365 0.088 1.00 0.00 H new ATOM 350 N SER A 26 -6.492 5.219 3.361 1.00 0.00 N ATOM 351 CA SER A 26 -6.500 6.337 4.298 1.00 0.00 C ATOM 352 C SER A 26 -5.674 6.011 5.539 1.00 0.00 C ATOM 353 O SER A 26 -4.868 6.824 5.992 1.00 0.00 O ATOM 354 CB SER A 26 -7.935 6.681 4.702 1.00 0.00 C ATOM 355 OG SER A 26 -8.565 5.580 5.334 1.00 0.00 O ATOM 0 H SER A 26 -7.379 5.064 2.881 1.00 0.00 H new ATOM 0 HA SER A 26 -6.054 7.199 3.802 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.931 7.538 5.376 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.505 6.972 3.820 1.00 0.00 H new ATOM 0 HG SER A 26 -9.027 5.038 4.662 1.00 0.00 H new ATOM 361 N TYR A 27 -5.882 4.818 6.083 1.00 0.00 N ATOM 362 CA TYR A 27 -5.160 4.384 7.273 1.00 0.00 C ATOM 363 C TYR A 27 -3.699 4.091 6.947 1.00 0.00 C ATOM 364 O TYR A 27 -2.789 4.628 7.581 1.00 0.00 O ATOM 365 CB TYR A 27 -5.820 3.141 7.872 1.00 0.00 C ATOM 366 CG TYR A 27 -7.282 3.333 8.205 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.684 4.280 9.138 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.262 2.566 7.586 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.018 4.458 9.447 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.599 2.738 7.887 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.972 3.685 8.819 1.00 0.00 C ATOM 372 OH TYR A 27 -11.303 3.860 9.122 1.00 0.00 O ATOM 0 H TYR A 27 -6.545 4.134 5.719 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.196 5.193 8.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.722 2.313 7.169 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.284 2.856 8.777 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.940 4.888 9.631 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.973 1.823 6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.313 5.198 10.176 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.348 2.135 7.396 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.844 3.238 8.592 1.00 0.00 H new ATOM 382 N LEU A 28 -3.481 3.236 5.954 1.00 0.00 N ATOM 383 CA LEU A 28 -2.131 2.871 5.541 1.00 0.00 C ATOM 384 C LEU A 28 -1.225 4.097 5.492 1.00 0.00 C ATOM 385 O LEU A 28 -0.019 4.000 5.719 1.00 0.00 O ATOM 386 CB LEU A 28 -2.162 2.191 4.171 1.00 0.00 C ATOM 387 CG LEU A 28 -0.831 2.130 3.421 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.156 1.236 4.157 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.042 1.635 1.998 1.00 0.00 C ATOM 0 H LEU A 28 -4.222 2.782 5.420 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.729 2.175 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.530 1.173 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.885 2.713 3.545 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.415 3.137 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.097 1.205 3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.331 1.633 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.253 0.229 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.084 1.598 1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.481 0.637 2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.713 2.314 1.472 1.00 0.00 H new ATOM 401 N SER A 29 -1.816 5.251 5.196 1.00 0.00 N ATOM 402 CA SER A 29 -1.062 6.497 5.116 1.00 0.00 C ATOM 403 C SER A 29 -0.489 6.873 6.479 1.00 0.00 C ATOM 404 O SER A 29 0.710 7.113 6.616 1.00 0.00 O ATOM 405 CB SER A 29 -1.955 7.625 4.596 1.00 0.00 C ATOM 406 OG SER A 29 -1.227 8.833 4.467 1.00 0.00 O ATOM 0 H SER A 29 -2.814 5.349 5.008 1.00 0.00 H new ATOM 0 HA SER A 29 -0.235 6.349 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.375 7.345 3.630 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.793 7.773 5.277 1.00 0.00 H new ATOM 0 HG SER A 29 -1.820 9.538 4.132 1.00 0.00 H new ATOM 412 N ARG A 30 -1.357 6.923 7.485 1.00 0.00 N ATOM 413 CA ARG A 30 -0.938 7.272 8.837 1.00 0.00 C ATOM 414 C ARG A 30 0.177 6.348 9.317 1.00 0.00 C ATOM 415 O ARG A 30 0.888 6.659 10.273 1.00 0.00 O ATOM 416 CB ARG A 30 -2.127 7.195 9.797 1.00 0.00 C ATOM 417 CG ARG A 30 -2.306 5.829 10.438 1.00 0.00 C ATOM 418 CD ARG A 30 -3.716 5.646 10.977 1.00 0.00 C ATOM 419 NE ARG A 30 -4.124 4.244 10.978 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.754 3.371 11.909 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.972 3.755 12.908 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.167 2.112 11.841 1.00 0.00 N ATOM 0 H ARG A 30 -2.353 6.726 7.389 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.557 8.293 8.820 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.998 7.941 10.581 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.037 7.455 9.256 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.092 5.051 9.705 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.587 5.709 11.249 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.770 6.040 11.992 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.413 6.226 10.372 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.726 3.917 10.223 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.653 4.722 12.963 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.689 3.083 13.622 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.769 1.813 11.074 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.882 1.443 12.556 1.00 0.00 H new ATOM 436 N HIS A 31 0.323 5.208 8.648 1.00 0.00 N ATOM 437 CA HIS A 31 1.352 4.238 9.006 1.00 0.00 C ATOM 438 C HIS A 31 2.621 4.466 8.189 1.00 0.00 C ATOM 439 O HIS A 31 3.650 4.872 8.727 1.00 0.00 O ATOM 440 CB HIS A 31 0.838 2.815 8.787 1.00 0.00 C ATOM 441 CG HIS A 31 1.930 1.804 8.615 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.672 1.312 9.668 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.403 1.192 7.505 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.556 0.442 9.213 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.413 0.350 7.903 1.00 0.00 N ATOM 0 H HIS A 31 -0.258 4.934 7.856 1.00 0.00 H new ATOM 0 HA HIS A 31 1.592 4.371 10.061 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.218 2.527 9.636 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.198 2.800 7.905 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.052 1.338 6.494 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.273 -0.101 9.810 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.963 -0.249 7.287 1.00 0.00 H new ATOM 453 N GLN A 32 2.538 4.199 6.890 1.00 0.00 N ATOM 454 CA GLN A 32 3.680 4.374 6.001 1.00 0.00 C ATOM 455 C GLN A 32 4.510 5.586 6.412 1.00 0.00 C ATOM 456 O GLN A 32 5.735 5.581 6.292 1.00 0.00 O ATOM 457 CB GLN A 32 3.208 4.530 4.554 1.00 0.00 C ATOM 458 CG GLN A 32 3.050 3.209 3.820 1.00 0.00 C ATOM 459 CD GLN A 32 3.066 3.373 2.313 1.00 0.00 C ATOM 460 OE1 GLN A 32 3.562 4.373 1.791 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.523 2.391 1.604 1.00 0.00 N ATOM 0 H GLN A 32 1.693 3.861 6.430 1.00 0.00 H new ATOM 0 HA GLN A 32 4.307 3.485 6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.254 5.057 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.920 5.153 4.014 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.853 2.535 4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.113 2.740 4.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.123 1.581 2.078 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.505 2.447 0.586 1.00 0.00 H new ATOM 470 N ARG A 33 3.834 6.623 6.896 1.00 0.00 N ATOM 471 CA ARG A 33 4.509 7.843 7.322 1.00 0.00 C ATOM 472 C ARG A 33 5.726 7.518 8.184 1.00 0.00 C ATOM 473 O ARG A 33 6.815 8.047 7.961 1.00 0.00 O ATOM 474 CB ARG A 33 3.544 8.738 8.102 1.00 0.00 C ATOM 475 CG ARG A 33 3.219 8.219 9.493 1.00 0.00 C ATOM 476 CD ARG A 33 2.193 9.098 10.190 1.00 0.00 C ATOM 477 NE ARG A 33 2.275 8.987 11.644 1.00 0.00 N ATOM 478 CZ ARG A 33 3.228 9.558 12.372 1.00 0.00 C ATOM 479 NH1 ARG A 33 4.175 10.276 11.785 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.234 9.411 13.691 1.00 0.00 N ATOM 0 H ARG A 33 2.820 6.643 7.003 1.00 0.00 H new ATOM 0 HA ARG A 33 4.847 8.372 6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.976 9.735 8.188 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.618 8.839 7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.839 7.200 9.423 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.130 8.179 10.090 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.346 10.137 9.896 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.192 8.818 9.861 1.00 0.00 H new ATOM 0 HE ARG A 33 1.561 8.441 12.127 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.173 10.391 10.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.905 10.713 12.347 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.507 8.859 14.146 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.966 9.850 14.250 1.00 0.00 H new ATOM 494 N ILE A 34 5.532 6.646 9.167 1.00 0.00 N ATOM 495 CA ILE A 34 6.614 6.250 10.061 1.00 0.00 C ATOM 496 C ILE A 34 7.914 6.042 9.292 1.00 0.00 C ATOM 497 O ILE A 34 9.004 6.247 9.827 1.00 0.00 O ATOM 498 CB ILE A 34 6.270 4.958 10.824 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.335 3.752 9.884 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.891 5.068 11.458 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.282 2.422 10.603 1.00 0.00 C ATOM 0 H ILE A 34 4.636 6.200 9.365 1.00 0.00 H new ATOM 0 HA ILE A 34 6.744 7.061 10.777 1.00 0.00 H new ATOM 0 HB ILE A 34 7.003 4.816 11.618 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.507 3.807 9.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.255 3.805 9.302 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.662 4.147 11.994 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.877 5.906 12.155 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.145 5.230 10.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.333 1.612 9.875 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.125 2.346 11.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.350 2.348 11.163 1.00 0.00 H new ATOM 513 N HIS A 35 7.792 5.636 8.032 1.00 0.00 N ATOM 514 CA HIS A 35 8.957 5.402 7.187 1.00 0.00 C ATOM 515 C HIS A 35 9.513 6.719 6.652 1.00 0.00 C ATOM 516 O HIS A 35 10.637 7.107 6.972 1.00 0.00 O ATOM 517 CB HIS A 35 8.594 4.478 6.024 1.00 0.00 C ATOM 518 CG HIS A 35 7.940 3.202 6.455 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.476 2.367 7.413 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.785 2.620 6.055 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.681 1.326 7.581 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.647 1.455 6.769 1.00 0.00 N ATOM 0 H HIS A 35 6.897 5.462 7.574 1.00 0.00 H new ATOM 0 HA HIS A 35 9.725 4.923 7.794 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.926 5.008 5.345 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.498 4.242 5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.100 3.001 5.312 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.848 0.508 8.266 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.872 0.797 6.686 1.00 0.00 H new