USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 130:sc= -0.723 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.322 USER MOD Set 1.3: A 22 TYR OH : rot 16:sc= 0.861 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.05 K(o=-3.1,f=-7.1) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.85 K(o=-3.1,f=-7.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0357 (180deg=-0.275) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc=-0.00659 (180deg=-0.112) USER MOD Single : A 21 SER OG : rot 76:sc= -1.06 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.105 X(o=-0.11,f=-0.019) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.32 K(o=-1.3,f=-6.6!) USER MOD Single : A 32 GLN : amide:sc= -2.74! C(o=-2.7!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.170 -9.648 0.589 1.00 0.00 N ATOM 103 CA LYS A 11 -3.779 -8.337 0.780 1.00 0.00 C ATOM 104 C LYS A 11 -4.537 -7.903 -0.471 1.00 0.00 C ATOM 105 O LYS A 11 -4.130 -8.178 -1.600 1.00 0.00 O ATOM 106 CB LYS A 11 -2.708 -7.300 1.126 1.00 0.00 C ATOM 107 CG LYS A 11 -1.998 -7.574 2.440 1.00 0.00 C ATOM 108 CD LYS A 11 -0.882 -8.592 2.268 1.00 0.00 C ATOM 109 CE LYS A 11 0.031 -8.628 3.484 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.673 -9.140 4.692 1.00 0.00 N ATOM 0 HA LYS A 11 -4.486 -8.409 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.971 -7.270 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.170 -6.314 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.587 -6.644 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.716 -7.940 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.312 -9.580 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.298 -8.347 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.894 -9.260 3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.411 -7.626 3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.017 -9.149 5.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.481 -8.523 4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.013 -10.106 4.512 1.00 0.00 H new ATOM 124 N PRO A 12 -5.665 -7.206 -0.268 1.00 0.00 N ATOM 125 CA PRO A 12 -6.503 -6.718 -1.367 1.00 0.00 C ATOM 126 C PRO A 12 -5.833 -5.593 -2.150 1.00 0.00 C ATOM 127 O PRO A 12 -6.330 -5.168 -3.193 1.00 0.00 O ATOM 128 CB PRO A 12 -7.756 -6.202 -0.656 1.00 0.00 C ATOM 129 CG PRO A 12 -7.297 -5.857 0.719 1.00 0.00 C ATOM 130 CD PRO A 12 -6.210 -6.842 1.051 1.00 0.00 C ATOM 0 HA PRO A 12 -6.705 -7.496 -2.103 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.170 -5.332 -1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.539 -6.960 -0.633 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.923 -4.834 0.761 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.118 -5.926 1.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.448 -6.399 1.692 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.603 -7.712 1.577 1.00 0.00 H new ATOM 138 N PHE A 13 -4.703 -5.115 -1.640 1.00 0.00 N ATOM 139 CA PHE A 13 -3.966 -4.039 -2.291 1.00 0.00 C ATOM 140 C PHE A 13 -2.469 -4.334 -2.303 1.00 0.00 C ATOM 141 O PHE A 13 -1.917 -4.845 -1.328 1.00 0.00 O ATOM 142 CB PHE A 13 -4.228 -2.709 -1.581 1.00 0.00 C ATOM 143 CG PHE A 13 -5.657 -2.529 -1.155 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.672 -2.468 -2.096 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.985 -2.420 0.187 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.989 -2.303 -1.707 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.300 -2.255 0.581 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.302 -2.195 -0.367 1.00 0.00 C ATOM 0 H PHE A 13 -4.278 -5.456 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.313 -3.968 -3.322 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.584 -2.641 -0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.949 -1.891 -2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.432 -2.550 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.205 -2.464 0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.771 -2.259 -2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.543 -2.173 1.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.329 -2.064 -0.061 1.00 0.00 H new ATOM 158 N LYS A 14 -1.817 -4.011 -3.415 1.00 0.00 N ATOM 159 CA LYS A 14 -0.384 -4.241 -3.557 1.00 0.00 C ATOM 160 C LYS A 14 0.239 -3.223 -4.506 1.00 0.00 C ATOM 161 O LYS A 14 -0.240 -3.026 -5.624 1.00 0.00 O ATOM 162 CB LYS A 14 -0.122 -5.659 -4.069 1.00 0.00 C ATOM 163 CG LYS A 14 1.352 -6.019 -4.136 1.00 0.00 C ATOM 164 CD LYS A 14 1.554 -7.468 -4.546 1.00 0.00 C ATOM 165 CE LYS A 14 2.989 -7.917 -4.316 1.00 0.00 C ATOM 166 NZ LYS A 14 3.321 -7.992 -2.866 1.00 0.00 N ATOM 0 H LYS A 14 -2.259 -3.589 -4.232 1.00 0.00 H new ATOM 0 HA LYS A 14 0.076 -4.125 -2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.632 -6.371 -3.420 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.559 -5.764 -5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.855 -5.365 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.814 -5.847 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.877 -8.106 -3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.298 -7.589 -5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.142 -8.894 -4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.670 -7.223 -4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.171 -8.576 -2.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.498 -7.035 -2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.525 -8.418 -2.349 1.00 0.00 H new ATOM 180 N CYS A 15 1.310 -2.578 -4.056 1.00 0.00 N ATOM 181 CA CYS A 15 2.000 -1.581 -4.865 1.00 0.00 C ATOM 182 C CYS A 15 2.751 -2.241 -6.018 1.00 0.00 C ATOM 183 O CYS A 15 3.801 -2.850 -5.820 1.00 0.00 O ATOM 184 CB CYS A 15 2.973 -0.777 -4.001 1.00 0.00 C ATOM 185 SG CYS A 15 4.070 0.328 -4.948 1.00 0.00 S ATOM 0 H CYS A 15 1.719 -2.728 -3.134 1.00 0.00 H new ATOM 0 HA CYS A 15 1.252 -0.906 -5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.402 -0.181 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.584 -1.469 -3.421 1.00 0.00 H new ATOM 0 HG CYS A 15 4.034 1.521 -4.433 1.00 0.00 H new ATOM 190 N GLY A 16 2.205 -2.114 -7.223 1.00 0.00 N ATOM 191 CA GLY A 16 2.837 -2.702 -8.390 1.00 0.00 C ATOM 192 C GLY A 16 3.977 -1.857 -8.920 1.00 0.00 C ATOM 193 O GLY A 16 4.110 -1.672 -10.129 1.00 0.00 O ATOM 0 H GLY A 16 1.336 -1.614 -7.412 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.212 -3.693 -8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.092 -2.835 -9.175 1.00 0.00 H new ATOM 197 N GLU A 17 4.801 -1.340 -8.013 1.00 0.00 N ATOM 198 CA GLU A 17 5.934 -0.507 -8.398 1.00 0.00 C ATOM 199 C GLU A 17 7.213 -0.979 -7.713 1.00 0.00 C ATOM 200 O GLU A 17 8.258 -1.114 -8.350 1.00 0.00 O ATOM 201 CB GLU A 17 5.663 0.957 -8.044 1.00 0.00 C ATOM 202 CG GLU A 17 4.402 1.514 -8.683 1.00 0.00 C ATOM 203 CD GLU A 17 4.296 3.021 -8.548 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.338 3.700 -8.664 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.173 3.520 -8.326 1.00 0.00 O ATOM 0 H GLU A 17 4.705 -1.483 -7.008 1.00 0.00 H new ATOM 0 HA GLU A 17 6.066 -0.594 -9.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.584 1.052 -6.961 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.515 1.561 -8.355 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.385 1.246 -9.739 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.530 1.049 -8.222 1.00 0.00 H new ATOM 212 N CYS A 18 7.123 -1.228 -6.411 1.00 0.00 N ATOM 213 CA CYS A 18 8.272 -1.683 -5.637 1.00 0.00 C ATOM 214 C CYS A 18 8.003 -3.052 -5.018 1.00 0.00 C ATOM 215 O CYS A 18 8.876 -3.918 -4.998 1.00 0.00 O ATOM 216 CB CYS A 18 8.607 -0.672 -4.540 1.00 0.00 C ATOM 217 SG CYS A 18 7.307 -0.485 -3.278 1.00 0.00 S ATOM 0 H CYS A 18 6.265 -1.122 -5.869 1.00 0.00 H new ATOM 0 HA CYS A 18 9.123 -1.770 -6.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.532 -0.976 -4.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.794 0.298 -5.000 1.00 0.00 H new ATOM 0 HG CYS A 18 6.174 -0.221 -3.858 1.00 0.00 H new ATOM 222 N GLY A 19 6.786 -3.238 -4.514 1.00 0.00 N ATOM 223 CA GLY A 19 6.423 -4.503 -3.902 1.00 0.00 C ATOM 224 C GLY A 19 6.000 -4.346 -2.455 1.00 0.00 C ATOM 225 O GLY A 19 6.288 -5.203 -1.619 1.00 0.00 O ATOM 0 H GLY A 19 6.046 -2.536 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.610 -4.957 -4.468 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.270 -5.187 -3.958 1.00 0.00 H new ATOM 229 N LYS A 20 5.316 -3.247 -2.156 1.00 0.00 N ATOM 230 CA LYS A 20 4.852 -2.978 -0.800 1.00 0.00 C ATOM 231 C LYS A 20 3.328 -2.979 -0.736 1.00 0.00 C ATOM 232 O LYS A 20 2.676 -2.072 -1.253 1.00 0.00 O ATOM 233 CB LYS A 20 5.393 -1.633 -0.311 1.00 0.00 C ATOM 234 CG LYS A 20 6.862 -1.672 0.074 1.00 0.00 C ATOM 235 CD LYS A 20 7.204 -0.586 1.081 1.00 0.00 C ATOM 236 CE LYS A 20 6.943 -1.047 2.507 1.00 0.00 C ATOM 237 NZ LYS A 20 7.964 -2.028 2.968 1.00 0.00 N ATOM 0 H LYS A 20 5.070 -2.527 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 20 5.226 -3.770 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.251 -0.888 -1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.809 -1.307 0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.103 -2.648 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.476 -1.549 -0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.252 -0.306 0.974 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.613 0.305 0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.941 -0.184 3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.953 -1.498 2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.910 -2.125 4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.784 -2.951 2.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.912 -1.694 2.701 1.00 0.00 H new ATOM 251 N SER A 21 2.768 -4.001 -0.098 1.00 0.00 N ATOM 252 CA SER A 21 1.320 -4.120 0.032 1.00 0.00 C ATOM 253 C SER A 21 0.838 -3.495 1.337 1.00 0.00 C ATOM 254 O SER A 21 1.639 -3.148 2.205 1.00 0.00 O ATOM 255 CB SER A 21 0.901 -5.590 -0.028 1.00 0.00 C ATOM 256 OG SER A 21 -0.277 -5.816 0.726 1.00 0.00 O ATOM 0 H SER A 21 3.294 -4.759 0.337 1.00 0.00 H new ATOM 0 HA SER A 21 0.860 -3.584 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.734 -5.882 -1.065 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.707 -6.217 0.354 1.00 0.00 H new ATOM 0 HG SER A 21 -1.053 -5.481 0.229 1.00 0.00 H new ATOM 262 N TYR A 22 -0.476 -3.354 1.468 1.00 0.00 N ATOM 263 CA TYR A 22 -1.067 -2.769 2.666 1.00 0.00 C ATOM 264 C TYR A 22 -2.488 -3.281 2.879 1.00 0.00 C ATOM 265 O TYR A 22 -3.340 -3.162 2.000 1.00 0.00 O ATOM 266 CB TYR A 22 -1.073 -1.243 2.563 1.00 0.00 C ATOM 267 CG TYR A 22 0.309 -0.636 2.472 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.991 -0.591 1.262 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.933 -0.108 3.595 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.254 -0.039 1.174 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.195 0.448 3.517 1.00 0.00 C ATOM 272 CZ TYR A 22 2.852 0.479 2.304 1.00 0.00 C ATOM 273 OH TYR A 22 4.110 1.032 2.221 1.00 0.00 O ATOM 0 H TYR A 22 -1.153 -3.637 0.759 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.461 -3.067 3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.648 -0.949 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.585 -0.831 3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.525 -0.995 0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.422 -0.133 4.546 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.770 -0.013 0.226 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.665 0.856 4.400 1.00 0.00 H new ATOM 0 HH TYR A 22 4.329 1.207 1.282 1.00 0.00 H new ATOM 283 N ASN A 23 -2.734 -3.851 4.054 1.00 0.00 N ATOM 284 CA ASN A 23 -4.052 -4.382 4.385 1.00 0.00 C ATOM 285 C ASN A 23 -5.151 -3.412 3.961 1.00 0.00 C ATOM 286 O ASN A 23 -6.209 -3.827 3.488 1.00 0.00 O ATOM 287 CB ASN A 23 -4.151 -4.657 5.887 1.00 0.00 C ATOM 288 CG ASN A 23 -3.293 -5.831 6.317 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.122 -5.664 6.662 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.871 -7.025 6.299 1.00 0.00 N ATOM 0 H ASN A 23 -2.039 -3.957 4.793 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.187 -5.317 3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.846 -3.767 6.438 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.190 -4.854 6.150 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.343 -7.852 6.578 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.844 -7.116 6.006 1.00 0.00 H new ATOM 297 N GLN A 24 -4.892 -2.120 4.133 1.00 0.00 N ATOM 298 CA GLN A 24 -5.860 -1.092 3.768 1.00 0.00 C ATOM 299 C GLN A 24 -5.459 -0.405 2.466 1.00 0.00 C ATOM 300 O GLN A 24 -4.318 -0.522 2.017 1.00 0.00 O ATOM 301 CB GLN A 24 -5.983 -0.058 4.888 1.00 0.00 C ATOM 302 CG GLN A 24 -6.984 -0.444 5.965 1.00 0.00 C ATOM 303 CD GLN A 24 -7.439 0.743 6.791 1.00 0.00 C ATOM 304 OE1 GLN A 24 -6.629 1.419 7.426 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.741 1.004 6.787 1.00 0.00 N ATOM 0 H GLN A 24 -4.021 -1.760 4.523 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.827 -1.574 3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.005 0.086 5.347 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.277 0.899 4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.851 -0.911 5.499 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.536 -1.189 6.622 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.377 0.418 6.246 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.105 1.791 7.324 1.00 0.00 H new ATOM 314 N ARG A 25 -6.404 0.310 1.865 1.00 0.00 N ATOM 315 CA ARG A 25 -6.150 1.015 0.615 1.00 0.00 C ATOM 316 C ARG A 25 -5.469 2.355 0.874 1.00 0.00 C ATOM 317 O ARG A 25 -4.500 2.712 0.205 1.00 0.00 O ATOM 318 CB ARG A 25 -7.458 1.234 -0.147 1.00 0.00 C ATOM 319 CG ARG A 25 -7.294 2.057 -1.415 1.00 0.00 C ATOM 320 CD ARG A 25 -8.617 2.221 -2.147 1.00 0.00 C ATOM 321 NE ARG A 25 -8.522 3.188 -3.237 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.570 3.615 -3.934 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.785 3.163 -3.655 1.00 0.00 N ATOM 324 NH2 ARG A 25 -9.403 4.496 -4.912 1.00 0.00 N ATOM 0 H ARG A 25 -7.353 0.416 2.224 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.484 0.400 0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.885 0.265 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.172 1.732 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.892 3.038 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.570 1.575 -2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.934 1.257 -2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.384 2.543 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.601 3.556 -3.477 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.917 2.486 -2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.587 3.493 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.470 4.846 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.208 4.823 -5.447 1.00 0.00 H new ATOM 338 N VAL A 26 -5.984 3.095 1.851 1.00 0.00 N ATOM 339 CA VAL A 26 -5.426 4.396 2.200 1.00 0.00 C ATOM 340 C VAL A 26 -3.923 4.304 2.437 1.00 0.00 C ATOM 341 O VAL A 26 -3.183 5.253 2.175 1.00 0.00 O ATOM 342 CB VAL A 26 -6.098 4.976 3.460 1.00 0.00 C ATOM 343 CG1 VAL A 26 -5.847 4.077 4.661 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.600 6.388 3.727 1.00 0.00 C ATOM 0 H VAL A 26 -6.787 2.816 2.415 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.618 5.059 1.356 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.174 5.021 3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.329 4.503 5.541 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.257 3.086 4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.774 3.997 4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.085 6.782 4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.521 6.371 3.878 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.837 7.025 2.875 1.00 0.00 H new ATOM 354 N HIS A 27 -3.477 3.154 2.933 1.00 0.00 N ATOM 355 CA HIS A 27 -2.060 2.937 3.204 1.00 0.00 C ATOM 356 C HIS A 27 -1.284 2.731 1.906 1.00 0.00 C ATOM 357 O HIS A 27 -0.079 2.979 1.845 1.00 0.00 O ATOM 358 CB HIS A 27 -1.874 1.728 4.120 1.00 0.00 C ATOM 359 CG HIS A 27 -2.155 2.020 5.562 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.549 1.054 6.463 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.094 3.180 6.258 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.721 1.607 7.651 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.450 2.896 7.554 1.00 0.00 N ATOM 0 H HIS A 27 -4.076 2.359 3.155 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.671 3.825 3.703 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.531 0.925 3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.851 1.364 4.024 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.817 4.148 5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.031 1.092 8.549 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.497 3.571 8.317 1.00 0.00 H new ATOM 371 N LEU A 28 -1.982 2.276 0.871 1.00 0.00 N ATOM 372 CA LEU A 28 -1.358 2.035 -0.425 1.00 0.00 C ATOM 373 C LEU A 28 -1.188 3.340 -1.198 1.00 0.00 C ATOM 374 O LEU A 28 -0.076 3.709 -1.577 1.00 0.00 O ATOM 375 CB LEU A 28 -2.198 1.052 -1.242 1.00 0.00 C ATOM 376 CG LEU A 28 -1.734 0.805 -2.679 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.341 0.197 -2.693 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.719 -0.096 -3.410 1.00 0.00 C ATOM 0 H LEU A 28 -2.980 2.067 0.904 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.372 1.605 -0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.215 0.097 -0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.224 1.418 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.695 1.763 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.028 0.028 -3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.358 0.878 -2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.353 -0.752 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.373 -0.261 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.791 -1.052 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.700 0.379 -3.432 1.00 0.00 H new ATOM 390 N THR A 29 -2.297 4.035 -1.427 1.00 0.00 N ATOM 391 CA THR A 29 -2.271 5.299 -2.152 1.00 0.00 C ATOM 392 C THR A 29 -1.312 6.288 -1.500 1.00 0.00 C ATOM 393 O THR A 29 -0.576 6.997 -2.186 1.00 0.00 O ATOM 394 CB THR A 29 -3.672 5.934 -2.227 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.695 6.955 -3.230 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.070 6.527 -0.883 1.00 0.00 C ATOM 0 H THR A 29 -3.225 3.744 -1.121 1.00 0.00 H new ATOM 0 HA THR A 29 -1.927 5.076 -3.162 1.00 0.00 H new ATOM 0 HB THR A 29 -4.387 5.153 -2.488 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.590 7.352 -3.272 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.063 6.970 -0.960 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.081 5.741 -0.128 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.352 7.295 -0.597 1.00 0.00 H new ATOM 404 N GLN A 30 -1.324 6.329 -0.172 1.00 0.00 N ATOM 405 CA GLN A 30 -0.454 7.232 0.573 1.00 0.00 C ATOM 406 C GLN A 30 1.008 6.824 0.425 1.00 0.00 C ATOM 407 O GLN A 30 1.906 7.666 0.471 1.00 0.00 O ATOM 408 CB GLN A 30 -0.845 7.246 2.052 1.00 0.00 C ATOM 409 CG GLN A 30 -1.985 8.200 2.370 1.00 0.00 C ATOM 410 CD GLN A 30 -2.160 8.423 3.860 1.00 0.00 C ATOM 411 OE1 GLN A 30 -3.107 7.922 4.467 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.246 9.179 4.457 1.00 0.00 N ATOM 0 H GLN A 30 -1.926 5.748 0.411 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.576 8.235 0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.131 6.238 2.353 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.026 7.522 2.647 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.800 9.157 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.912 7.804 1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.478 9.574 3.915 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.312 9.365 5.458 1.00 0.00 H new ATOM 421 N HIS A 31 1.241 5.527 0.247 1.00 0.00 N ATOM 422 CA HIS A 31 2.595 5.008 0.091 1.00 0.00 C ATOM 423 C HIS A 31 3.155 5.353 -1.285 1.00 0.00 C ATOM 424 O HIS A 31 4.355 5.574 -1.439 1.00 0.00 O ATOM 425 CB HIS A 31 2.609 3.493 0.295 1.00 0.00 C ATOM 426 CG HIS A 31 3.740 2.805 -0.405 1.00 0.00 C ATOM 427 ND1 HIS A 31 4.987 2.642 0.159 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.805 2.234 -1.631 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.772 2.003 -0.690 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.079 1.743 -1.784 1.00 0.00 N ATOM 0 H HIS A 31 0.510 4.817 0.207 1.00 0.00 H new ATOM 0 HA HIS A 31 3.226 5.475 0.847 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.669 3.279 1.362 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.666 3.078 -0.061 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.005 2.175 -2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.805 1.738 -0.519 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.432 1.257 -2.608 1.00 0.00 H new ATOM 438 N GLN A 32 2.276 5.397 -2.282 1.00 0.00 N ATOM 439 CA GLN A 32 2.684 5.713 -3.646 1.00 0.00 C ATOM 440 C GLN A 32 3.337 7.090 -3.713 1.00 0.00 C ATOM 441 O GLN A 32 3.996 7.428 -4.696 1.00 0.00 O ATOM 442 CB GLN A 32 1.479 5.661 -4.586 1.00 0.00 C ATOM 443 CG GLN A 32 0.843 4.284 -4.684 1.00 0.00 C ATOM 444 CD GLN A 32 -0.620 4.343 -5.077 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.170 5.421 -5.307 1.00 0.00 O ATOM 446 NE2 GLN A 32 -1.260 3.182 -5.156 1.00 0.00 N ATOM 0 H GLN A 32 1.278 5.218 -2.171 1.00 0.00 H new ATOM 0 HA GLN A 32 3.415 4.968 -3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.730 6.374 -4.243 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.791 5.980 -5.581 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.388 3.688 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.937 3.775 -3.725 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.765 2.312 -4.957 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.246 3.160 -5.416 1.00 0.00 H new ATOM 455 N ARG A 33 3.150 7.880 -2.661 1.00 0.00 N ATOM 456 CA ARG A 33 3.720 9.221 -2.601 1.00 0.00 C ATOM 457 C ARG A 33 5.239 9.173 -2.742 1.00 0.00 C ATOM 458 O ARG A 33 5.884 10.195 -2.975 1.00 0.00 O ATOM 459 CB ARG A 33 3.340 9.901 -1.285 1.00 0.00 C ATOM 460 CG ARG A 33 1.844 9.921 -1.019 1.00 0.00 C ATOM 461 CD ARG A 33 1.173 11.105 -1.697 1.00 0.00 C ATOM 462 NE ARG A 33 1.661 12.380 -1.180 1.00 0.00 N ATOM 463 CZ ARG A 33 1.003 13.527 -1.310 1.00 0.00 C ATOM 464 NH1 ARG A 33 -0.165 13.557 -1.938 1.00 0.00 N ATOM 465 NH2 ARG A 33 1.512 14.646 -0.812 1.00 0.00 N ATOM 0 H ARG A 33 2.608 7.615 -1.838 1.00 0.00 H new ATOM 0 HA ARG A 33 3.314 9.799 -3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.840 9.388 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.712 10.925 -1.295 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.397 8.994 -1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.665 9.966 0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.352 11.057 -2.771 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.095 11.043 -1.551 1.00 0.00 H new ATOM 0 HE ARG A 33 2.557 12.391 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.560 12.698 -2.322 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.668 14.439 -2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.410 14.627 -0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.006 15.526 -0.913 1.00 0.00 H new ATOM 479 N VAL A 34 5.804 7.978 -2.597 1.00 0.00 N ATOM 480 CA VAL A 34 7.246 7.796 -2.708 1.00 0.00 C ATOM 481 C VAL A 34 7.671 7.655 -4.166 1.00 0.00 C ATOM 482 O VAL A 34 8.733 8.137 -4.563 1.00 0.00 O ATOM 483 CB VAL A 34 7.718 6.557 -1.925 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.305 6.659 -0.464 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.167 5.287 -2.556 1.00 0.00 C ATOM 0 H VAL A 34 5.285 7.122 -2.402 1.00 0.00 H new ATOM 0 HA VAL A 34 7.711 8.685 -2.281 1.00 0.00 H new ATOM 0 HB VAL A 34 8.806 6.514 -1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.647 5.775 0.073 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.752 7.549 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.219 6.727 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.510 4.421 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.078 5.319 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.518 5.210 -3.585 1.00 0.00 H new ATOM 495 N HIS A 35 6.836 6.992 -4.959 1.00 0.00 N ATOM 496 CA HIS A 35 7.125 6.788 -6.374 1.00 0.00 C ATOM 497 C HIS A 35 6.587 7.945 -7.210 1.00 0.00 C ATOM 498 O HIS A 35 7.137 8.274 -8.261 1.00 0.00 O ATOM 499 CB HIS A 35 6.517 5.470 -6.855 1.00 0.00 C ATOM 500 CG HIS A 35 6.861 4.299 -5.986 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.131 4.068 -5.502 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.090 3.292 -5.512 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.128 2.969 -4.770 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.901 2.479 -4.760 1.00 0.00 N ATOM 0 H HIS A 35 5.954 6.587 -4.646 1.00 0.00 H new ATOM 0 HA HIS A 35 8.207 6.746 -6.497 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.433 5.574 -6.898 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.859 5.271 -7.871 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.034 3.154 -5.692 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.983 2.543 -4.265 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.604 1.634 -4.272 1.00 0.00 H new