USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 209 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 20:sc= -0.903 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.255 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.285 K(o=-6.9,f=-9.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.04! C(o=-6.9!,f=-7.9!) USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= -3.75! (180deg=-6.31!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0279 USER MOD Single : A 14 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.41) USER MOD Single : A 16 LYS NZ :NH3+ 127:sc= -0.514 (180deg=-2.34!) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0439 (180deg=-0.346) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0663 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.695 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.0113 (180deg=-0.13) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0831 F(o=-0.66,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.892 -8.177 3.936 1.00 0.00 N ATOM 103 CA LYS A 11 -6.178 -6.756 3.774 1.00 0.00 C ATOM 104 C LYS A 11 -6.632 -6.452 2.350 1.00 0.00 C ATOM 105 O LYS A 11 -6.154 -7.042 1.380 1.00 0.00 O ATOM 106 CB LYS A 11 -4.940 -5.924 4.114 1.00 0.00 C ATOM 107 CG LYS A 11 -4.722 -5.739 5.606 1.00 0.00 C ATOM 108 CD LYS A 11 -3.301 -5.298 5.912 1.00 0.00 C ATOM 109 CE LYS A 11 -2.900 -5.657 7.335 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.392 -4.654 8.319 1.00 0.00 N ATOM 0 HA LYS A 11 -6.985 -6.493 4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.061 -6.404 3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.031 -4.945 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.424 -4.998 5.988 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.933 -6.675 6.124 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.614 -5.769 5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.214 -4.221 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.298 -6.640 7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.814 -5.727 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.674 -4.511 9.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.574 -3.752 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.272 -4.997 8.754 1.00 0.00 H new ATOM 124 N PRO A 12 -7.577 -5.509 2.218 1.00 0.00 N ATOM 125 CA PRO A 12 -8.114 -5.104 0.915 1.00 0.00 C ATOM 126 C PRO A 12 -7.094 -4.338 0.080 1.00 0.00 C ATOM 127 O PRO A 12 -6.898 -4.631 -1.100 1.00 0.00 O ATOM 128 CB PRO A 12 -9.292 -4.198 1.284 1.00 0.00 C ATOM 129 CG PRO A 12 -8.955 -3.670 2.636 1.00 0.00 C ATOM 130 CD PRO A 12 -8.192 -4.765 3.329 1.00 0.00 C ATOM 0 HA PRO A 12 -8.393 -5.963 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.411 -3.390 0.562 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.230 -4.754 1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.355 -2.763 2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.857 -3.412 3.190 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.440 -4.363 4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.850 -5.400 3.922 1.00 0.00 H new ATOM 138 N TYR A 13 -6.447 -3.357 0.698 1.00 0.00 N ATOM 139 CA TYR A 13 -5.448 -2.547 0.011 1.00 0.00 C ATOM 140 C TYR A 13 -4.083 -3.229 0.036 1.00 0.00 C ATOM 141 O TYR A 13 -3.663 -3.764 1.061 1.00 0.00 O ATOM 142 CB TYR A 13 -5.351 -1.163 0.655 1.00 0.00 C ATOM 143 CG TYR A 13 -6.694 -0.511 0.894 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.285 0.286 -0.078 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.372 -0.694 2.093 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.511 0.884 0.137 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.600 -0.101 2.316 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.165 0.688 1.335 1.00 0.00 C ATOM 149 OH TYR A 13 -10.387 1.280 1.553 1.00 0.00 O ATOM 0 H TYR A 13 -6.596 -3.103 1.674 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.760 -2.435 -1.028 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.824 -1.250 1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.751 -0.515 0.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.777 0.441 -1.018 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.932 -1.310 2.863 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.955 1.502 -0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.115 -0.254 3.253 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.712 1.040 2.446 1.00 0.00 H new ATOM 159 N ASN A 14 -3.396 -3.205 -1.102 1.00 0.00 N ATOM 160 CA ASN A 14 -2.079 -3.821 -1.212 1.00 0.00 C ATOM 161 C ASN A 14 -1.197 -3.047 -2.187 1.00 0.00 C ATOM 162 O ASN A 14 -1.543 -2.882 -3.358 1.00 0.00 O ATOM 163 CB ASN A 14 -2.209 -5.275 -1.668 1.00 0.00 C ATOM 164 CG ASN A 14 -2.816 -5.395 -3.052 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.013 -5.174 -3.238 1.00 0.00 O ATOM 166 ND2 ASN A 14 -1.991 -5.747 -4.032 1.00 0.00 N ATOM 0 H ASN A 14 -3.730 -2.766 -1.960 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.611 -3.797 -0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.225 -5.743 -1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.825 -5.823 -0.955 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.343 -5.844 -4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.006 -5.920 -3.832 1.00 0.00 H new ATOM 173 N CYS A 15 -0.055 -2.575 -1.698 1.00 0.00 N ATOM 174 CA CYS A 15 0.878 -1.819 -2.525 1.00 0.00 C ATOM 175 C CYS A 15 1.552 -2.725 -3.551 1.00 0.00 C ATOM 176 O CYS A 15 1.940 -3.852 -3.242 1.00 0.00 O ATOM 177 CB CYS A 15 1.936 -1.144 -1.650 1.00 0.00 C ATOM 178 SG CYS A 15 3.008 0.024 -2.547 1.00 0.00 S ATOM 0 H CYS A 15 0.247 -2.703 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 15 0.315 -1.053 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.437 -0.613 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.558 -1.913 -1.192 1.00 0.00 H new ATOM 0 HG CYS A 15 2.422 0.394 -3.647 1.00 0.00 H new ATOM 183 N LYS A 16 1.690 -2.224 -4.774 1.00 0.00 N ATOM 184 CA LYS A 16 2.319 -2.985 -5.847 1.00 0.00 C ATOM 185 C LYS A 16 3.800 -2.640 -5.963 1.00 0.00 C ATOM 186 O LYS A 16 4.606 -3.465 -6.391 1.00 0.00 O ATOM 187 CB LYS A 16 1.614 -2.709 -7.177 1.00 0.00 C ATOM 188 CG LYS A 16 2.137 -3.550 -8.328 1.00 0.00 C ATOM 189 CD LYS A 16 1.371 -3.276 -9.612 1.00 0.00 C ATOM 190 CE LYS A 16 0.067 -4.057 -9.659 1.00 0.00 C ATOM 191 NZ LYS A 16 -1.025 -3.358 -8.927 1.00 0.00 N ATOM 0 H LYS A 16 1.374 -1.293 -5.047 1.00 0.00 H new ATOM 0 HA LYS A 16 2.229 -4.045 -5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.546 -2.895 -7.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.728 -1.654 -7.427 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.195 -3.339 -8.482 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.056 -4.607 -8.074 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.161 -2.209 -9.691 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.988 -3.544 -10.470 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.230 -4.206 -10.697 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.220 -5.045 -9.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.852 -3.258 -9.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.289 -3.911 -8.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.698 -2.416 -8.632 1.00 0.00 H new ATOM 205 N GLU A 17 4.150 -1.417 -5.577 1.00 0.00 N ATOM 206 CA GLU A 17 5.535 -0.965 -5.638 1.00 0.00 C ATOM 207 C GLU A 17 6.454 -1.924 -4.887 1.00 0.00 C ATOM 208 O GLU A 17 7.298 -2.591 -5.487 1.00 0.00 O ATOM 209 CB GLU A 17 5.661 0.443 -5.052 1.00 0.00 C ATOM 210 CG GLU A 17 5.234 1.542 -6.011 1.00 0.00 C ATOM 211 CD GLU A 17 3.746 1.513 -6.304 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.953 1.794 -5.382 1.00 0.00 O ATOM 213 OE2 GLU A 17 3.376 1.210 -7.458 1.00 0.00 O ATOM 0 H GLU A 17 3.494 -0.722 -5.219 1.00 0.00 H new ATOM 0 HA GLU A 17 5.838 -0.944 -6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.056 0.506 -4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.696 0.613 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.499 2.511 -5.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.787 1.440 -6.945 1.00 0.00 H new ATOM 220 N CYS A 18 6.285 -1.988 -3.571 1.00 0.00 N ATOM 221 CA CYS A 18 7.098 -2.864 -2.736 1.00 0.00 C ATOM 222 C CYS A 18 6.399 -4.200 -2.507 1.00 0.00 C ATOM 223 O CYS A 18 7.021 -5.259 -2.578 1.00 0.00 O ATOM 224 CB CYS A 18 7.394 -2.193 -1.393 1.00 0.00 C ATOM 225 SG CYS A 18 5.909 -1.639 -0.496 1.00 0.00 S ATOM 0 H CYS A 18 5.591 -1.443 -3.059 1.00 0.00 H new ATOM 0 HA CYS A 18 8.038 -3.051 -3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.946 -2.891 -0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.044 -1.335 -1.563 1.00 0.00 H new ATOM 0 HG CYS A 18 5.083 -1.079 -1.329 1.00 0.00 H new ATOM 230 N GLY A 19 5.099 -4.142 -2.230 1.00 0.00 N ATOM 231 CA GLY A 19 4.336 -5.354 -1.994 1.00 0.00 C ATOM 232 C GLY A 19 3.846 -5.461 -0.564 1.00 0.00 C ATOM 233 O GLY A 19 3.925 -6.525 0.049 1.00 0.00 O ATOM 0 H GLY A 19 4.561 -3.278 -2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.482 -5.379 -2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.954 -6.220 -2.229 1.00 0.00 H new ATOM 237 N LYS A 20 3.339 -4.355 -0.030 1.00 0.00 N ATOM 238 CA LYS A 20 2.834 -4.327 1.338 1.00 0.00 C ATOM 239 C LYS A 20 1.309 -4.350 1.355 1.00 0.00 C ATOM 240 O LYS A 20 0.668 -4.411 0.307 1.00 0.00 O ATOM 241 CB LYS A 20 3.345 -3.083 2.067 1.00 0.00 C ATOM 242 CG LYS A 20 4.759 -3.229 2.604 1.00 0.00 C ATOM 243 CD LYS A 20 5.119 -2.091 3.544 1.00 0.00 C ATOM 244 CE LYS A 20 6.463 -2.328 4.216 1.00 0.00 C ATOM 245 NZ LYS A 20 6.443 -3.537 5.084 1.00 0.00 N ATOM 0 H LYS A 20 3.267 -3.466 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 20 3.199 -5.216 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.310 -2.233 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.673 -2.856 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.853 -4.179 3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.464 -3.253 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.149 -1.154 2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.344 -1.986 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.235 -2.440 3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.729 -1.456 4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.243 -3.502 5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.551 -3.566 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.520 -4.390 4.494 1.00 0.00 H new ATOM 259 N SER A 21 0.735 -4.299 2.553 1.00 0.00 N ATOM 260 CA SER A 21 -0.715 -4.315 2.707 1.00 0.00 C ATOM 261 C SER A 21 -1.154 -3.375 3.825 1.00 0.00 C ATOM 262 O SER A 21 -0.400 -3.111 4.762 1.00 0.00 O ATOM 263 CB SER A 21 -1.202 -5.736 2.999 1.00 0.00 C ATOM 264 OG SER A 21 -0.478 -6.312 4.073 1.00 0.00 O ATOM 0 H SER A 21 1.252 -4.246 3.431 1.00 0.00 H new ATOM 0 HA SER A 21 -1.158 -3.971 1.773 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.265 -5.717 3.241 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.089 -6.353 2.108 1.00 0.00 H new ATOM 0 HG SER A 21 -0.809 -7.219 4.241 1.00 0.00 H new ATOM 270 N PHE A 22 -2.379 -2.871 3.719 1.00 0.00 N ATOM 271 CA PHE A 22 -2.920 -1.959 4.720 1.00 0.00 C ATOM 272 C PHE A 22 -4.416 -2.186 4.911 1.00 0.00 C ATOM 273 O PHE A 22 -5.084 -2.756 4.048 1.00 0.00 O ATOM 274 CB PHE A 22 -2.661 -0.507 4.311 1.00 0.00 C ATOM 275 CG PHE A 22 -1.205 -0.188 4.122 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.417 0.181 5.200 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.625 -0.257 2.865 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.922 0.475 5.030 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.715 0.035 2.689 1.00 0.00 C ATOM 280 CZ PHE A 22 1.489 0.403 3.772 1.00 0.00 C ATOM 0 H PHE A 22 -3.016 -3.079 2.950 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.417 -2.158 5.666 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.194 -0.299 3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.074 0.156 5.072 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.855 0.240 6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.226 -0.542 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.525 0.761 5.879 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.156 -0.025 1.705 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.535 0.634 3.636 1.00 0.00 H new ATOM 290 N ARG A 23 -4.937 -1.735 6.048 1.00 0.00 N ATOM 291 CA ARG A 23 -6.354 -1.890 6.354 1.00 0.00 C ATOM 292 C ARG A 23 -7.166 -0.740 5.767 1.00 0.00 C ATOM 293 O ARG A 23 -8.194 -0.957 5.126 1.00 0.00 O ATOM 294 CB ARG A 23 -6.566 -1.958 7.868 1.00 0.00 C ATOM 295 CG ARG A 23 -5.636 -2.934 8.570 1.00 0.00 C ATOM 296 CD ARG A 23 -6.196 -3.365 9.917 1.00 0.00 C ATOM 297 NE ARG A 23 -5.771 -2.476 10.995 1.00 0.00 N ATOM 298 CZ ARG A 23 -6.369 -1.323 11.276 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.411 -0.922 10.561 1.00 0.00 N ATOM 300 NH2 ARG A 23 -5.925 -0.570 12.273 1.00 0.00 N ATOM 0 H ARG A 23 -4.399 -1.259 6.772 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.698 -2.821 5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.422 -0.964 8.291 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.598 -2.244 8.069 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.484 -3.811 7.940 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.660 -2.470 8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.285 -3.382 9.869 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.871 -4.382 10.136 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.971 -2.755 11.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.755 -1.499 9.793 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.868 -0.037 10.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.124 -0.876 12.825 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.385 0.315 12.488 1.00 0.00 H new ATOM 314 N TRP A 24 -6.697 0.483 5.990 1.00 0.00 N ATOM 315 CA TRP A 24 -7.380 1.667 5.483 1.00 0.00 C ATOM 316 C TRP A 24 -6.734 2.158 4.192 1.00 0.00 C ATOM 317 O TRP A 24 -5.569 1.870 3.923 1.00 0.00 O ATOM 318 CB TRP A 24 -7.362 2.780 6.532 1.00 0.00 C ATOM 319 CG TRP A 24 -8.459 2.658 7.547 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.315 2.543 8.900 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.867 2.639 7.288 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.549 2.452 9.498 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.517 2.510 8.530 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.642 2.720 6.127 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.904 2.459 8.643 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.018 2.669 6.241 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.638 2.540 7.491 1.00 0.00 C ATOM 0 H TRP A 24 -5.847 0.680 6.518 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.414 1.395 5.269 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.400 2.771 7.044 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.447 3.744 6.030 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.370 2.526 9.423 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.717 2.357 10.500 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.174 2.821 5.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.383 2.359 9.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.627 2.730 5.351 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.716 2.504 7.546 1.00 0.00 H new ATOM 338 N ALA A 25 -7.498 2.901 3.398 1.00 0.00 N ATOM 339 CA ALA A 25 -6.998 3.434 2.137 1.00 0.00 C ATOM 340 C ALA A 25 -5.928 4.493 2.374 1.00 0.00 C ATOM 341 O ALA A 25 -4.784 4.341 1.945 1.00 0.00 O ATOM 342 CB ALA A 25 -8.142 4.011 1.317 1.00 0.00 C ATOM 0 H ALA A 25 -8.466 3.147 3.606 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.544 2.615 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.754 4.405 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.871 3.228 1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.622 4.814 1.877 1.00 0.00 H new ATOM 348 N SER A 26 -6.306 5.567 3.060 1.00 0.00 N ATOM 349 CA SER A 26 -5.380 6.655 3.350 1.00 0.00 C ATOM 350 C SER A 26 -4.024 6.111 3.791 1.00 0.00 C ATOM 351 O SER A 26 -2.996 6.404 3.179 1.00 0.00 O ATOM 352 CB SER A 26 -5.954 7.566 4.437 1.00 0.00 C ATOM 353 OG SER A 26 -7.068 8.296 3.954 1.00 0.00 O ATOM 0 H SER A 26 -7.248 5.707 3.425 1.00 0.00 H new ATOM 0 HA SER A 26 -5.241 7.234 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.253 6.967 5.297 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.184 8.257 4.781 1.00 0.00 H new ATOM 0 HG SER A 26 -7.418 8.869 4.668 1.00 0.00 H new ATOM 359 N CYS A 27 -4.031 5.316 4.855 1.00 0.00 N ATOM 360 CA CYS A 27 -2.802 4.730 5.380 1.00 0.00 C ATOM 361 C CYS A 27 -1.881 4.292 4.246 1.00 0.00 C ATOM 362 O CYS A 27 -0.680 4.566 4.266 1.00 0.00 O ATOM 363 CB CYS A 27 -3.125 3.537 6.280 1.00 0.00 C ATOM 364 SG CYS A 27 -4.081 3.963 7.755 1.00 0.00 S ATOM 0 H CYS A 27 -4.873 5.062 5.371 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.288 5.491 5.968 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.680 2.799 5.701 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.192 3.065 6.588 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.306 2.889 8.451 1.00 0.00 H new ATOM 370 N LEU A 28 -2.451 3.610 3.259 1.00 0.00 N ATOM 371 CA LEU A 28 -1.681 3.132 2.115 1.00 0.00 C ATOM 372 C LEU A 28 -1.186 4.298 1.266 1.00 0.00 C ATOM 373 O LEU A 28 -0.007 4.368 0.917 1.00 0.00 O ATOM 374 CB LEU A 28 -2.531 2.189 1.261 1.00 0.00 C ATOM 375 CG LEU A 28 -2.092 2.023 -0.194 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.695 1.426 -0.265 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.084 1.155 -0.954 1.00 0.00 C ATOM 0 H LEU A 28 -3.443 3.375 3.227 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.815 2.589 2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.534 1.207 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.559 2.550 1.270 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.068 3.007 -0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.399 1.315 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.009 2.085 0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.692 0.449 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.756 1.047 -1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.140 0.172 -0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.068 1.623 -0.933 1.00 0.00 H new ATOM 389 N LEU A 29 -2.092 5.212 0.940 1.00 0.00 N ATOM 390 CA LEU A 29 -1.747 6.378 0.133 1.00 0.00 C ATOM 391 C LEU A 29 -0.537 7.103 0.714 1.00 0.00 C ATOM 392 O LEU A 29 0.386 7.473 -0.012 1.00 0.00 O ATOM 393 CB LEU A 29 -2.938 7.335 0.049 1.00 0.00 C ATOM 394 CG LEU A 29 -2.613 8.778 -0.338 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.220 8.861 -1.805 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.798 9.687 -0.049 1.00 0.00 C ATOM 0 H LEU A 29 -3.071 5.169 1.222 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.494 6.034 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.648 6.937 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.441 7.344 1.016 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.768 9.114 0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.992 9.895 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.341 8.241 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.045 8.506 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.549 10.710 -0.331 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.662 9.353 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.034 9.651 1.015 1.00 0.00 H new ATOM 408 N LYS A 30 -0.548 7.302 2.028 1.00 0.00 N ATOM 409 CA LYS A 30 0.550 7.979 2.708 1.00 0.00 C ATOM 410 C LYS A 30 1.864 7.234 2.496 1.00 0.00 C ATOM 411 O LYS A 30 2.900 7.846 2.232 1.00 0.00 O ATOM 412 CB LYS A 30 0.254 8.097 4.205 1.00 0.00 C ATOM 413 CG LYS A 30 -0.539 9.340 4.572 1.00 0.00 C ATOM 414 CD LYS A 30 0.298 10.599 4.423 1.00 0.00 C ATOM 415 CE LYS A 30 -0.184 11.702 5.354 1.00 0.00 C ATOM 416 NZ LYS A 30 0.171 11.423 6.773 1.00 0.00 N ATOM 0 H LYS A 30 -1.305 7.004 2.643 1.00 0.00 H new ATOM 0 HA LYS A 30 0.647 8.978 2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.299 7.215 4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.196 8.102 4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.421 9.411 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.893 9.257 5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.342 10.371 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.253 10.947 3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.255 12.652 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.265 11.807 5.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.093 12.298 7.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.479 10.709 7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.147 11.067 6.823 1.00 0.00 H new ATOM 430 N HIS A 31 1.814 5.911 2.612 1.00 0.00 N ATOM 431 CA HIS A 31 3.001 5.083 2.431 1.00 0.00 C ATOM 432 C HIS A 31 3.575 5.255 1.028 1.00 0.00 C ATOM 433 O HIS A 31 4.788 5.367 0.853 1.00 0.00 O ATOM 434 CB HIS A 31 2.666 3.612 2.681 1.00 0.00 C ATOM 435 CG HIS A 31 3.555 2.661 1.941 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.890 2.489 2.242 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.294 1.826 0.908 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.411 1.591 1.426 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.463 1.173 0.606 1.00 0.00 N ATOM 0 H HIS A 31 0.965 5.390 2.830 1.00 0.00 H new ATOM 0 HA HIS A 31 3.751 5.405 3.153 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.739 3.408 3.749 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.631 3.429 2.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.343 1.697 0.413 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.437 1.255 1.428 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.581 0.478 -0.131 1.00 0.00 H new ATOM 447 N GLN A 32 2.695 5.274 0.032 1.00 0.00 N ATOM 448 CA GLN A 32 3.115 5.431 -1.355 1.00 0.00 C ATOM 449 C GLN A 32 4.164 6.530 -1.486 1.00 0.00 C ATOM 450 O GLN A 32 4.935 6.554 -2.445 1.00 0.00 O ATOM 451 CB GLN A 32 1.910 5.752 -2.242 1.00 0.00 C ATOM 452 CG GLN A 32 0.964 4.578 -2.431 1.00 0.00 C ATOM 453 CD GLN A 32 -0.152 4.879 -3.412 1.00 0.00 C ATOM 454 OE1 GLN A 32 -1.389 4.639 -2.995 1.00 0.00 O flip ATOM 455 NE2 GLN A 32 0.095 5.324 -4.534 1.00 0.00 N flip ATOM 0 H GLN A 32 1.687 5.183 0.160 1.00 0.00 H new ATOM 0 HA GLN A 32 3.558 4.490 -1.682 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.359 6.585 -1.805 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.266 6.082 -3.218 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.529 3.715 -2.783 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.532 4.306 -1.468 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.061 5.494 -4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.667 5.522 -5.183 1.00 0.00 H new ATOM 464 N ARG A 33 4.187 7.437 -0.515 1.00 0.00 N ATOM 465 CA ARG A 33 5.141 8.539 -0.522 1.00 0.00 C ATOM 466 C ARG A 33 6.553 8.035 -0.807 1.00 0.00 C ATOM 467 O ARG A 33 7.248 8.563 -1.675 1.00 0.00 O ATOM 468 CB ARG A 33 5.113 9.275 0.819 1.00 0.00 C ATOM 469 CG ARG A 33 4.090 10.398 0.876 1.00 0.00 C ATOM 470 CD ARG A 33 4.249 11.233 2.137 1.00 0.00 C ATOM 471 NE ARG A 33 5.347 12.190 2.025 1.00 0.00 N ATOM 472 CZ ARG A 33 5.835 12.872 3.055 1.00 0.00 C ATOM 473 NH1 ARG A 33 5.327 12.702 4.268 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.836 13.724 2.873 1.00 0.00 N ATOM 0 H ARG A 33 3.556 7.430 0.286 1.00 0.00 H new ATOM 0 HA ARG A 33 4.853 9.230 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.899 8.559 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.103 9.686 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.200 11.036 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.085 9.978 0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.321 11.768 2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.427 10.575 2.988 1.00 0.00 H new ATOM 0 HE ARG A 33 5.762 12.343 1.106 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.559 12.046 4.412 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.704 13.227 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.231 13.855 1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.210 14.248 3.664 1.00 0.00 H new ATOM 488 N VAL A 34 6.970 7.010 -0.071 1.00 0.00 N ATOM 489 CA VAL A 34 8.298 6.434 -0.245 1.00 0.00 C ATOM 490 C VAL A 34 8.583 6.143 -1.714 1.00 0.00 C ATOM 491 O VAL A 34 9.724 6.237 -2.167 1.00 0.00 O ATOM 492 CB VAL A 34 8.456 5.133 0.565 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.122 5.372 2.029 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.581 4.034 -0.018 1.00 0.00 C ATOM 0 H VAL A 34 6.407 6.561 0.652 1.00 0.00 H new ATOM 0 HA VAL A 34 9.013 7.171 0.122 1.00 0.00 H new ATOM 0 HB VAL A 34 9.495 4.810 0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.239 4.442 2.585 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.795 6.126 2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.092 5.719 2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.705 3.122 0.566 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.537 4.346 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.873 3.846 -1.051 1.00 0.00 H new ATOM 504 N HIS A 35 7.537 5.790 -2.455 1.00 0.00 N ATOM 505 CA HIS A 35 7.674 5.486 -3.875 1.00 0.00 C ATOM 506 C HIS A 35 7.546 6.752 -4.716 1.00 0.00 C ATOM 507 O HIS A 35 7.161 6.697 -5.884 1.00 0.00 O ATOM 508 CB HIS A 35 6.619 4.466 -4.304 1.00 0.00 C ATOM 509 CG HIS A 35 6.658 3.195 -3.512 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.796 2.428 -3.375 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.691 2.559 -2.811 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.526 1.374 -2.625 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.255 1.430 -2.270 1.00 0.00 N ATOM 0 H HIS A 35 6.586 5.708 -2.096 1.00 0.00 H new ATOM 0 HA HIS A 35 8.665 5.062 -4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.631 4.915 -4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.760 4.232 -5.359 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.666 2.880 -2.698 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.226 0.599 -2.349 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.771 0.746 -1.689 1.00 0.00 H new