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 144:sc= -0.461 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.251 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.57 K(o=-6.5,f=-7.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.22! K(o=-6.5!,f=-4.8) 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+ 147:sc= 0.00471 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.666 X(o=-0.67,f=-0.91!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.51) USER MOD Single : A 25 ASN : amide:sc= -0.0142 K(o=-0.014,f=1.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 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= -0.0731 K(o=-0.073,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.266 -8.216 1.348 1.00 0.00 N ATOM 103 CA LYS A 11 -5.993 -6.997 1.015 1.00 0.00 C ATOM 104 C LYS A 11 -5.273 -6.215 -0.079 1.00 0.00 C ATOM 105 O LYS A 11 -4.067 -6.357 -0.285 1.00 0.00 O ATOM 106 CB LYS A 11 -6.157 -6.121 2.259 1.00 0.00 C ATOM 107 CG LYS A 11 -7.424 -6.411 3.045 1.00 0.00 C ATOM 108 CD LYS A 11 -7.237 -6.131 4.527 1.00 0.00 C ATOM 109 CE LYS A 11 -6.699 -7.349 5.261 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.597 -7.113 6.728 1.00 0.00 N ATOM 0 HA LYS A 11 -6.978 -7.281 0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.295 -6.264 2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.158 -5.073 1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.241 -5.801 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.710 -7.453 2.904 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.550 -5.294 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.189 -5.832 4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.351 -8.202 5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.716 -7.607 4.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.226 -7.967 7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.955 -6.315 6.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.539 -6.892 7.110 1.00 0.00 H new ATOM 124 N PRO A 12 -6.027 -5.370 -0.797 1.00 0.00 N ATOM 125 CA PRO A 12 -5.480 -4.547 -1.881 1.00 0.00 C ATOM 126 C PRO A 12 -4.561 -3.445 -1.365 1.00 0.00 C ATOM 127 O PRO A 12 -3.883 -2.775 -2.144 1.00 0.00 O ATOM 128 CB PRO A 12 -6.728 -3.943 -2.530 1.00 0.00 C ATOM 129 CG PRO A 12 -7.754 -3.939 -1.450 1.00 0.00 C ATOM 130 CD PRO A 12 -7.470 -5.151 -0.606 1.00 0.00 C ATOM 0 HA PRO A 12 -4.866 -5.131 -2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.535 -2.935 -2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.055 -4.535 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.693 -3.027 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.760 -3.981 -1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.715 -4.977 0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.054 -6.012 -0.931 1.00 0.00 H new ATOM 138 N TYR A 13 -4.544 -3.263 -0.049 1.00 0.00 N ATOM 139 CA TYR A 13 -3.709 -2.241 0.570 1.00 0.00 C ATOM 140 C TYR A 13 -2.656 -2.872 1.475 1.00 0.00 C ATOM 141 O TYR A 13 -2.944 -3.258 2.608 1.00 0.00 O ATOM 142 CB TYR A 13 -4.571 -1.266 1.374 1.00 0.00 C ATOM 143 CG TYR A 13 -5.608 -0.547 0.541 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.293 0.627 -0.133 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.903 -1.039 0.430 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.237 1.288 -0.895 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.853 -0.385 -0.330 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.515 0.779 -0.990 1.00 0.00 C ATOM 149 OH TYR A 13 -8.459 1.434 -1.747 1.00 0.00 O ATOM 0 H TYR A 13 -5.099 -3.810 0.609 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.199 -1.695 -0.224 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.073 -1.812 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.924 -0.529 1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.293 1.029 -0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.171 -1.949 0.947 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.975 2.199 -1.414 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.854 -0.782 -0.407 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.306 0.943 -1.709 1.00 0.00 H new ATOM 159 N LYS A 14 -1.432 -2.973 0.967 1.00 0.00 N ATOM 160 CA LYS A 14 -0.333 -3.555 1.728 1.00 0.00 C ATOM 161 C LYS A 14 0.916 -2.685 1.632 1.00 0.00 C ATOM 162 O LYS A 14 1.341 -2.309 0.540 1.00 0.00 O ATOM 163 CB LYS A 14 -0.024 -4.966 1.220 1.00 0.00 C ATOM 164 CG LYS A 14 1.297 -5.519 1.726 1.00 0.00 C ATOM 165 CD LYS A 14 1.707 -6.767 0.963 1.00 0.00 C ATOM 166 CE LYS A 14 2.784 -7.545 1.705 1.00 0.00 C ATOM 167 NZ LYS A 14 2.202 -8.473 2.714 1.00 0.00 N ATOM 0 H LYS A 14 -1.176 -2.659 0.031 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.637 -3.610 2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.829 -5.636 1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.010 -4.956 0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.072 -4.759 1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.213 -5.752 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.836 -7.404 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.074 -6.487 -0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.379 -8.113 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.460 -6.848 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.798 -9.322 2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.158 -7.998 3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.243 -8.748 2.420 1.00 0.00 H new ATOM 181 N CYS A 15 1.500 -2.368 2.783 1.00 0.00 N ATOM 182 CA CYS A 15 2.701 -1.542 2.830 1.00 0.00 C ATOM 183 C CYS A 15 3.874 -2.251 2.159 1.00 0.00 C ATOM 184 O CYS A 15 3.970 -3.477 2.188 1.00 0.00 O ATOM 185 CB CYS A 15 3.056 -1.204 4.279 1.00 0.00 C ATOM 186 SG CYS A 15 4.368 0.049 4.450 1.00 0.00 S ATOM 0 H CYS A 15 1.161 -2.671 3.696 1.00 0.00 H new ATOM 0 HA CYS A 15 2.499 -0.618 2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.160 -0.848 4.788 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.370 -2.116 4.787 1.00 0.00 H new ATOM 0 HG CYS A 15 4.111 0.810 5.472 1.00 0.00 H new ATOM 191 N ASN A 16 4.764 -1.469 1.556 1.00 0.00 N ATOM 192 CA ASN A 16 5.931 -2.021 0.878 1.00 0.00 C ATOM 193 C ASN A 16 7.190 -1.829 1.718 1.00 0.00 C ATOM 194 O ASN A 16 8.142 -2.602 1.613 1.00 0.00 O ATOM 195 CB ASN A 16 6.112 -1.360 -0.490 1.00 0.00 C ATOM 196 CG ASN A 16 7.108 -2.099 -1.362 1.00 0.00 C ATOM 197 OD1 ASN A 16 7.814 -2.993 -0.896 1.00 0.00 O ATOM 198 ND2 ASN A 16 7.168 -1.728 -2.636 1.00 0.00 N ATOM 0 H ASN A 16 4.699 -0.452 1.523 1.00 0.00 H new ATOM 0 HA ASN A 16 5.768 -3.090 0.739 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.149 -1.316 -1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.447 -0.332 -0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.819 -2.190 -3.272 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.563 -0.982 -2.979 1.00 0.00 H new ATOM 205 N GLU A 17 7.186 -0.794 2.553 1.00 0.00 N ATOM 206 CA GLU A 17 8.328 -0.501 3.411 1.00 0.00 C ATOM 207 C GLU A 17 8.565 -1.633 4.406 1.00 0.00 C ATOM 208 O GLU A 17 9.681 -2.137 4.536 1.00 0.00 O ATOM 209 CB GLU A 17 8.106 0.814 4.161 1.00 0.00 C ATOM 210 CG GLU A 17 8.446 2.047 3.341 1.00 0.00 C ATOM 211 CD GLU A 17 9.866 2.023 2.810 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.073 1.504 1.693 1.00 0.00 O ATOM 213 OE2 GLU A 17 10.771 2.522 3.512 1.00 0.00 O ATOM 0 H GLU A 17 6.405 -0.145 2.653 1.00 0.00 H new ATOM 0 HA GLU A 17 9.211 -0.406 2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.064 0.872 4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.712 0.812 5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.751 2.125 2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.307 2.937 3.955 1.00 0.00 H new ATOM 220 N CYS A 18 7.507 -2.028 5.107 1.00 0.00 N ATOM 221 CA CYS A 18 7.599 -3.099 6.092 1.00 0.00 C ATOM 222 C CYS A 18 6.863 -4.346 5.609 1.00 0.00 C ATOM 223 O CYS A 18 7.331 -5.468 5.797 1.00 0.00 O ATOM 224 CB CYS A 18 7.020 -2.639 7.431 1.00 0.00 C ATOM 225 SG CYS A 18 5.257 -2.186 7.364 1.00 0.00 S ATOM 0 H CYS A 18 6.576 -1.622 5.011 1.00 0.00 H new ATOM 0 HA CYS A 18 8.652 -3.348 6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.152 -3.435 8.164 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.591 -1.781 7.786 1.00 0.00 H new ATOM 0 HG CYS A 18 5.045 -1.419 6.336 1.00 0.00 H new ATOM 230 N GLY A 19 5.707 -4.140 4.984 1.00 0.00 N ATOM 231 CA GLY A 19 4.925 -5.255 4.483 1.00 0.00 C ATOM 232 C GLY A 19 3.535 -5.304 5.084 1.00 0.00 C ATOM 233 O GLY A 19 2.606 -5.837 4.477 1.00 0.00 O ATOM 0 H GLY A 19 5.299 -3.221 4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.846 -5.181 3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.445 -6.187 4.702 1.00 0.00 H new ATOM 237 N LYS A 20 3.390 -4.748 6.282 1.00 0.00 N ATOM 238 CA LYS A 20 2.103 -4.730 6.967 1.00 0.00 C ATOM 239 C LYS A 20 0.960 -4.546 5.974 1.00 0.00 C ATOM 240 O LYS A 20 1.143 -3.968 4.902 1.00 0.00 O ATOM 241 CB LYS A 20 2.072 -3.610 8.010 1.00 0.00 C ATOM 242 CG LYS A 20 2.555 -4.043 9.383 1.00 0.00 C ATOM 243 CD LYS A 20 2.423 -2.923 10.400 1.00 0.00 C ATOM 244 CE LYS A 20 1.063 -2.945 11.081 1.00 0.00 C ATOM 245 NZ LYS A 20 0.802 -1.691 11.840 1.00 0.00 N ATOM 0 H LYS A 20 4.149 -4.304 6.799 1.00 0.00 H new ATOM 0 HA LYS A 20 1.974 -5.689 7.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.690 -2.783 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.053 -3.232 8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.980 -4.907 9.716 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.597 -4.358 9.320 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.208 -3.017 11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.568 -1.962 9.906 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.284 -3.085 10.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.010 -3.797 11.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.134 -1.746 12.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.531 -1.570 12.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.827 -0.880 11.190 1.00 0.00 H new ATOM 259 N VAL A 21 -0.220 -5.039 6.337 1.00 0.00 N ATOM 260 CA VAL A 21 -1.393 -4.926 5.479 1.00 0.00 C ATOM 261 C VAL A 21 -2.506 -4.146 6.169 1.00 0.00 C ATOM 262 O VAL A 21 -2.674 -4.228 7.386 1.00 0.00 O ATOM 263 CB VAL A 21 -1.927 -6.313 5.074 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.981 -6.182 3.984 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.787 -7.211 4.619 1.00 0.00 C ATOM 0 H VAL A 21 -0.389 -5.521 7.220 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.080 -4.390 4.583 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.394 -6.772 5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.347 -7.172 3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.810 -5.577 4.351 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.542 -5.703 3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.183 -8.187 4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.288 -6.760 3.761 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.072 -7.331 5.433 1.00 0.00 H new ATOM 275 N PHE A 22 -3.266 -3.390 5.384 1.00 0.00 N ATOM 276 CA PHE A 22 -4.364 -2.594 5.920 1.00 0.00 C ATOM 277 C PHE A 22 -5.628 -2.780 5.086 1.00 0.00 C ATOM 278 O PHE A 22 -5.603 -3.423 4.036 1.00 0.00 O ATOM 279 CB PHE A 22 -3.978 -1.114 5.958 1.00 0.00 C ATOM 280 CG PHE A 22 -2.701 -0.846 6.702 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.483 -1.254 6.183 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.720 -0.186 7.920 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.306 -1.009 6.865 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.546 0.062 8.606 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.338 -0.351 8.079 1.00 0.00 C ATOM 0 H PHE A 22 -3.142 -3.312 4.375 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.566 -2.936 6.935 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.878 -0.747 4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.785 -0.548 6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.453 -1.770 5.234 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.662 0.138 8.338 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.637 -1.332 6.449 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.573 0.579 9.554 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.580 -0.160 8.615 1.00 0.00 H new ATOM 295 N ARG A 23 -6.733 -2.214 5.561 1.00 0.00 N ATOM 296 CA ARG A 23 -8.007 -2.319 4.861 1.00 0.00 C ATOM 297 C ARG A 23 -8.193 -1.155 3.893 1.00 0.00 C ATOM 298 O ARG A 23 -8.417 -1.357 2.699 1.00 0.00 O ATOM 299 CB ARG A 23 -9.162 -2.352 5.864 1.00 0.00 C ATOM 300 CG ARG A 23 -9.385 -3.717 6.493 1.00 0.00 C ATOM 301 CD ARG A 23 -10.658 -3.747 7.324 1.00 0.00 C ATOM 302 NE ARG A 23 -10.708 -4.910 8.206 1.00 0.00 N ATOM 303 CZ ARG A 23 -11.457 -4.970 9.302 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.215 -3.938 9.647 1.00 0.00 N ATOM 305 NH2 ARG A 23 -11.449 -6.063 10.054 1.00 0.00 N ATOM 0 H ARG A 23 -6.771 -1.678 6.428 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.004 -3.247 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.967 -1.625 6.653 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.077 -2.039 5.361 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.442 -4.474 5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.532 -3.972 7.122 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.723 -2.837 7.920 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.523 -3.757 6.661 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.137 -5.721 7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.224 -3.096 9.071 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.789 -3.986 10.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.867 -6.859 9.791 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.024 -6.108 10.895 1.00 0.00 H new ATOM 319 N HIS A 24 -8.099 0.064 4.415 1.00 0.00 N ATOM 320 CA HIS A 24 -8.256 1.261 3.596 1.00 0.00 C ATOM 321 C HIS A 24 -6.904 1.910 3.318 1.00 0.00 C ATOM 322 O HIS A 24 -5.896 1.550 3.923 1.00 0.00 O ATOM 323 CB HIS A 24 -9.182 2.260 4.290 1.00 0.00 C ATOM 324 CG HIS A 24 -9.849 3.213 3.347 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.672 4.579 3.406 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.697 2.990 2.315 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.383 5.155 2.453 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.014 4.213 1.776 1.00 0.00 N ATOM 0 H HIS A 24 -7.915 0.249 5.401 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.699 0.966 2.645 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.946 1.712 4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.607 2.828 5.022 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.057 2.029 1.978 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.439 6.216 2.260 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.635 4.368 0.982 1.00 0.00 H new ATOM 336 N ASN A 25 -6.892 2.868 2.397 1.00 0.00 N ATOM 337 CA ASN A 25 -5.663 3.567 2.037 1.00 0.00 C ATOM 338 C ASN A 25 -5.347 4.667 3.046 1.00 0.00 C ATOM 339 O ASN A 25 -4.225 4.764 3.543 1.00 0.00 O ATOM 340 CB ASN A 25 -5.785 4.166 0.634 1.00 0.00 C ATOM 341 CG ASN A 25 -4.438 4.322 -0.046 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.942 3.394 -0.685 1.00 0.00 O ATOM 343 ND2 ASN A 25 -3.840 5.500 0.089 1.00 0.00 N ATOM 0 H ASN A 25 -7.719 3.178 1.886 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.847 2.844 2.047 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.425 3.529 0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.272 5.139 0.698 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.932 5.664 -0.346 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.288 6.241 0.628 1.00 0.00 H new ATOM 350 N SER A 26 -6.345 5.492 3.345 1.00 0.00 N ATOM 351 CA SER A 26 -6.173 6.587 4.293 1.00 0.00 C ATOM 352 C SER A 26 -5.374 6.132 5.510 1.00 0.00 C ATOM 353 O SER A 26 -4.375 6.751 5.878 1.00 0.00 O ATOM 354 CB SER A 26 -7.535 7.126 4.735 1.00 0.00 C ATOM 355 OG SER A 26 -7.440 8.480 5.142 1.00 0.00 O ATOM 0 H SER A 26 -7.281 5.423 2.945 1.00 0.00 H new ATOM 0 HA SER A 26 -5.620 7.383 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.248 7.039 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.919 6.522 5.557 1.00 0.00 H new ATOM 0 HG SER A 26 -8.324 8.801 5.418 1.00 0.00 H new ATOM 361 N TYR A 27 -5.821 5.046 6.131 1.00 0.00 N ATOM 362 CA TYR A 27 -5.150 4.508 7.308 1.00 0.00 C ATOM 363 C TYR A 27 -3.711 4.118 6.985 1.00 0.00 C ATOM 364 O TYR A 27 -2.792 4.392 7.758 1.00 0.00 O ATOM 365 CB TYR A 27 -5.911 3.294 7.844 1.00 0.00 C ATOM 366 CG TYR A 27 -7.407 3.500 7.915 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.946 4.616 8.543 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.283 2.578 7.354 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.312 4.808 8.611 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.650 2.762 7.416 1.00 0.00 C ATOM 371 CZ TYR A 27 -10.160 3.879 8.046 1.00 0.00 C ATOM 372 OH TYR A 27 -11.522 4.067 8.110 1.00 0.00 O ATOM 0 H TYR A 27 -6.645 4.521 5.839 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.133 5.285 8.072 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.701 2.434 7.208 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.538 3.053 8.839 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.285 5.346 8.986 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.887 1.702 6.861 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.714 5.681 9.104 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.316 2.036 6.974 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.976 3.322 7.663 1.00 0.00 H new ATOM 382 N LEU A 28 -3.523 3.478 5.837 1.00 0.00 N ATOM 383 CA LEU A 28 -2.195 3.050 5.408 1.00 0.00 C ATOM 384 C LEU A 28 -1.237 4.234 5.341 1.00 0.00 C ATOM 385 O LEU A 28 -0.175 4.222 5.963 1.00 0.00 O ATOM 386 CB LEU A 28 -2.275 2.365 4.042 1.00 0.00 C ATOM 387 CG LEU A 28 -0.938 2.064 3.364 1.00 0.00 C ATOM 388 CD1 LEU A 28 -0.120 1.096 4.205 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.163 1.502 1.968 1.00 0.00 C ATOM 0 H LEU A 28 -4.272 3.244 5.186 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.814 2.340 6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.820 1.428 4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.864 2.995 3.376 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.380 2.996 3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.828 0.893 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.071 1.536 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.672 0.164 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.201 1.294 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.741 0.580 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.709 2.229 1.367 1.00 0.00 H new ATOM 401 N SER A 29 -1.620 5.257 4.583 1.00 0.00 N ATOM 402 CA SER A 29 -0.794 6.449 4.433 1.00 0.00 C ATOM 403 C SER A 29 -0.257 6.911 5.785 1.00 0.00 C ATOM 404 O SER A 29 0.942 7.146 5.942 1.00 0.00 O ATOM 405 CB SER A 29 -1.598 7.574 3.780 1.00 0.00 C ATOM 406 OG SER A 29 -0.755 8.443 3.043 1.00 0.00 O ATOM 0 H SER A 29 -2.497 5.284 4.063 1.00 0.00 H new ATOM 0 HA SER A 29 0.051 6.197 3.792 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.354 7.149 3.119 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.127 8.140 4.547 1.00 0.00 H new ATOM 0 HG SER A 29 -1.294 9.152 2.634 1.00 0.00 H new ATOM 412 N ARG A 30 -1.153 7.040 6.758 1.00 0.00 N ATOM 413 CA ARG A 30 -0.771 7.475 8.096 1.00 0.00 C ATOM 414 C ARG A 30 0.342 6.594 8.657 1.00 0.00 C ATOM 415 O ARG A 30 1.309 7.091 9.235 1.00 0.00 O ATOM 416 CB ARG A 30 -1.981 7.444 9.031 1.00 0.00 C ATOM 417 CG ARG A 30 -2.759 8.749 9.064 1.00 0.00 C ATOM 418 CD ARG A 30 -3.859 8.769 8.014 1.00 0.00 C ATOM 419 NE ARG A 30 -3.391 9.314 6.742 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.269 10.614 6.500 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.578 11.498 7.438 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.836 11.032 5.317 1.00 0.00 N ATOM 0 H ARG A 30 -2.149 6.849 6.645 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.401 8.498 8.026 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.649 6.640 8.720 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.644 7.206 10.040 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.196 8.888 10.053 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.079 9.584 8.896 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.231 7.756 7.860 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.696 9.364 8.377 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.144 8.660 5.999 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.910 11.180 8.348 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.483 12.496 7.249 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.597 10.355 4.593 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.743 12.031 5.132 1.00 0.00 H new ATOM 436 N HIS A 31 0.197 5.285 8.482 1.00 0.00 N ATOM 437 CA HIS A 31 1.190 4.334 8.971 1.00 0.00 C ATOM 438 C HIS A 31 2.528 4.534 8.265 1.00 0.00 C ATOM 439 O HIS A 31 3.540 4.822 8.904 1.00 0.00 O ATOM 440 CB HIS A 31 0.700 2.901 8.764 1.00 0.00 C ATOM 441 CG HIS A 31 1.809 1.905 8.616 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.617 1.517 9.664 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.240 1.215 7.535 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.499 0.632 9.233 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.291 0.431 7.944 1.00 0.00 N ATOM 0 H HIS A 31 -0.598 4.858 8.006 1.00 0.00 H new ATOM 0 HA HIS A 31 1.332 4.511 10.037 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.075 2.614 9.609 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.070 2.866 7.875 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.833 1.270 6.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.260 0.155 9.832 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.824 -0.203 7.349 1.00 0.00 H new ATOM 453 N GLN A 32 2.523 4.380 6.945 1.00 0.00 N ATOM 454 CA GLN A 32 3.737 4.542 6.154 1.00 0.00 C ATOM 455 C GLN A 32 4.579 5.701 6.679 1.00 0.00 C ATOM 456 O GLN A 32 5.798 5.724 6.507 1.00 0.00 O ATOM 457 CB GLN A 32 3.385 4.778 4.684 1.00 0.00 C ATOM 458 CG GLN A 32 3.053 3.503 3.926 1.00 0.00 C ATOM 459 CD GLN A 32 3.233 3.651 2.428 1.00 0.00 C ATOM 460 OE1 GLN A 32 3.534 4.737 1.931 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.049 2.557 1.698 1.00 0.00 N ATOM 0 H GLN A 32 1.693 4.144 6.401 1.00 0.00 H new ATOM 0 HA GLN A 32 4.320 3.625 6.239 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.534 5.457 4.627 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.222 5.275 4.194 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.689 2.695 4.286 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.023 3.217 4.138 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.800 1.678 2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.156 2.596 0.684 1.00 0.00 H new ATOM 470 N ARG A 33 3.921 6.661 7.320 1.00 0.00 N ATOM 471 CA ARG A 33 4.608 7.823 7.870 1.00 0.00 C ATOM 472 C ARG A 33 5.831 7.400 8.678 1.00 0.00 C ATOM 473 O ARG A 33 6.937 7.891 8.453 1.00 0.00 O ATOM 474 CB ARG A 33 3.657 8.636 8.751 1.00 0.00 C ATOM 475 CG ARG A 33 2.424 9.136 8.016 1.00 0.00 C ATOM 476 CD ARG A 33 2.670 10.492 7.375 1.00 0.00 C ATOM 477 NE ARG A 33 3.069 11.498 8.356 1.00 0.00 N ATOM 478 CZ ARG A 33 3.537 12.697 8.030 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.664 13.039 6.756 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.879 13.557 8.981 1.00 0.00 N ATOM 0 H ARG A 33 2.912 6.657 7.471 1.00 0.00 H new ATOM 0 HA ARG A 33 4.941 8.444 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.343 8.022 9.595 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.196 9.490 9.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.139 8.416 7.249 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.588 9.207 8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.446 10.398 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.764 10.822 6.866 1.00 0.00 H new ATOM 0 HE ARG A 33 2.983 11.267 9.346 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.402 12.380 6.023 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.024 13.961 6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.782 13.297 9.963 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.239 14.478 8.730 1.00 0.00 H new ATOM 494 N ILE A 34 5.623 6.486 9.620 1.00 0.00 N ATOM 495 CA ILE A 34 6.708 5.996 10.461 1.00 0.00 C ATOM 496 C ILE A 34 7.962 5.724 9.638 1.00 0.00 C ATOM 497 O ILE A 34 9.078 5.743 10.160 1.00 0.00 O ATOM 498 CB ILE A 34 6.307 4.709 11.206 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.138 3.554 10.217 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.024 4.931 11.993 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.308 2.189 10.847 1.00 0.00 C ATOM 0 H ILE A 34 4.713 6.070 9.820 1.00 0.00 H new ATOM 0 HA ILE A 34 6.918 6.778 11.191 1.00 0.00 H new ATOM 0 HB ILE A 34 7.100 4.450 11.907 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.148 3.616 9.765 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.864 3.667 9.412 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.753 4.013 12.514 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.176 5.729 12.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.222 5.210 11.310 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.175 1.419 10.088 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.307 2.108 11.275 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.565 2.056 11.633 1.00 0.00 H new ATOM 513 N HIS A 35 7.773 5.472 8.346 1.00 0.00 N ATOM 514 CA HIS A 35 8.889 5.198 7.449 1.00 0.00 C ATOM 515 C HIS A 35 9.478 6.495 6.903 1.00 0.00 C ATOM 516 O HIS A 35 9.848 6.577 5.731 1.00 0.00 O ATOM 517 CB HIS A 35 8.435 4.305 6.294 1.00 0.00 C ATOM 518 CG HIS A 35 7.857 2.997 6.739 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.466 2.184 7.673 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.719 2.361 6.375 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.727 1.105 7.862 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.661 1.189 7.087 1.00 0.00 N ATOM 0 H HIS A 35 6.857 5.452 7.898 1.00 0.00 H new ATOM 0 HA HIS A 35 9.661 4.680 8.018 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.691 4.839 5.703 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.284 4.113 5.638 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.992 2.711 5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.956 0.293 8.536 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.915 0.495 7.027 1.00 0.00 H new