USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 -121:sc= -0.324 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.428 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.614 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.698 K(o=-8.6,f=-12) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.53! C(o=-8.6!,f=-9.2!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -147:sc= 1.18 (180deg=0) USER MOD Set 2.2: A 23 ASN : amide:sc= 1.43 K(o=2.6,f=-9.9!) USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -0.287 (180deg=-1.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.579 K(o=-0.58,f=-1.6) USER MOD Single : A 27 HIS : no HD1:sc= -0.179 X(o=-0.18,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -3.26! C(o=-3.3!,f=-2.9!) USER MOD Single : A 32 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.175 -9.518 0.776 1.00 0.00 N ATOM 103 CA LYS A 11 -3.852 -8.228 0.835 1.00 0.00 C ATOM 104 C LYS A 11 -4.409 -7.843 -0.532 1.00 0.00 C ATOM 105 O LYS A 11 -3.809 -8.113 -1.572 1.00 0.00 O ATOM 106 CB LYS A 11 -2.890 -7.146 1.329 1.00 0.00 C ATOM 107 CG LYS A 11 -2.539 -7.271 2.802 1.00 0.00 C ATOM 108 CD LYS A 11 -1.441 -8.296 3.028 1.00 0.00 C ATOM 109 CE LYS A 11 -1.144 -8.478 4.508 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.351 -7.345 5.059 1.00 0.00 N ATOM 0 HA LYS A 11 -4.683 -8.314 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.974 -7.190 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.335 -6.167 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.218 -6.302 3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.427 -7.557 3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.739 -9.251 2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.535 -7.980 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.081 -8.567 5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.598 -9.409 4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.283 -7.695 5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.214 -6.915 4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.995 -6.632 5.458 1.00 0.00 H new ATOM 124 N PRO A 12 -5.583 -7.194 -0.532 1.00 0.00 N ATOM 125 CA PRO A 12 -6.245 -6.756 -1.765 1.00 0.00 C ATOM 126 C PRO A 12 -5.502 -5.612 -2.447 1.00 0.00 C ATOM 127 O PRO A 12 -5.665 -5.379 -3.645 1.00 0.00 O ATOM 128 CB PRO A 12 -7.620 -6.287 -1.282 1.00 0.00 C ATOM 129 CG PRO A 12 -7.411 -5.907 0.143 1.00 0.00 C ATOM 130 CD PRO A 12 -6.355 -6.838 0.670 1.00 0.00 C ATOM 0 HA PRO A 12 -6.288 -7.551 -2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.979 -5.441 -1.869 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.364 -7.078 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.092 -4.868 0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.336 -6.004 0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.730 -6.353 1.420 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.794 -7.718 1.141 1.00 0.00 H new ATOM 138 N PHE A 13 -4.684 -4.902 -1.677 1.00 0.00 N ATOM 139 CA PHE A 13 -3.916 -3.782 -2.207 1.00 0.00 C ATOM 140 C PHE A 13 -2.428 -4.119 -2.260 1.00 0.00 C ATOM 141 O PHE A 13 -1.887 -4.738 -1.343 1.00 0.00 O ATOM 142 CB PHE A 13 -4.137 -2.533 -1.351 1.00 0.00 C ATOM 143 CG PHE A 13 -5.566 -2.339 -0.932 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.582 -2.322 -1.874 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.894 -2.174 0.404 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.899 -2.145 -1.492 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.208 -1.997 0.792 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.212 -1.981 -0.157 1.00 0.00 C ATOM 0 H PHE A 13 -4.536 -5.083 -0.684 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.263 -3.585 -3.221 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.511 -2.597 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.808 -1.657 -1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.342 -2.449 -2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.114 -2.184 1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.682 -2.135 -2.236 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.450 -1.871 1.837 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.239 -1.841 0.145 1.00 0.00 H new ATOM 158 N LYS A 14 -1.772 -3.708 -3.340 1.00 0.00 N ATOM 159 CA LYS A 14 -0.348 -3.964 -3.514 1.00 0.00 C ATOM 160 C LYS A 14 0.297 -2.887 -4.381 1.00 0.00 C ATOM 161 O LYS A 14 -0.299 -2.417 -5.350 1.00 0.00 O ATOM 162 CB LYS A 14 -0.130 -5.341 -4.146 1.00 0.00 C ATOM 163 CG LYS A 14 1.287 -5.865 -3.987 1.00 0.00 C ATOM 164 CD LYS A 14 1.580 -6.985 -4.972 1.00 0.00 C ATOM 165 CE LYS A 14 2.145 -6.446 -6.277 1.00 0.00 C ATOM 166 NZ LYS A 14 1.071 -5.967 -7.190 1.00 0.00 N ATOM 0 H LYS A 14 -2.205 -3.196 -4.108 1.00 0.00 H new ATOM 0 HA LYS A 14 0.122 -3.943 -2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.824 -6.052 -3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.372 -5.287 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.996 -5.051 -4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.430 -6.227 -2.969 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.289 -7.684 -4.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.665 -7.543 -5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.833 -5.628 -6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.722 -7.227 -6.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.315 -6.211 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.170 -6.420 -6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.976 -4.935 -7.103 1.00 0.00 H new ATOM 180 N CYS A 15 1.519 -2.502 -4.026 1.00 0.00 N ATOM 181 CA CYS A 15 2.245 -1.481 -4.772 1.00 0.00 C ATOM 182 C CYS A 15 3.197 -2.119 -5.781 1.00 0.00 C ATOM 183 O CYS A 15 4.168 -2.774 -5.406 1.00 0.00 O ATOM 184 CB CYS A 15 3.028 -0.581 -3.815 1.00 0.00 C ATOM 185 SG CYS A 15 4.259 0.483 -4.634 1.00 0.00 S ATOM 0 H CYS A 15 2.027 -2.882 -3.227 1.00 0.00 H new ATOM 0 HA CYS A 15 1.518 -0.877 -5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.326 0.049 -3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.535 -1.205 -3.079 1.00 0.00 H new ATOM 0 HG CYS A 15 5.441 0.222 -4.161 1.00 0.00 H new ATOM 190 N GLY A 16 2.910 -1.921 -7.064 1.00 0.00 N ATOM 191 CA GLY A 16 3.748 -2.482 -8.107 1.00 0.00 C ATOM 192 C GLY A 16 5.046 -1.719 -8.280 1.00 0.00 C ATOM 193 O GLY A 16 6.049 -2.280 -8.720 1.00 0.00 O ATOM 0 H GLY A 16 2.112 -1.382 -7.399 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.970 -3.522 -7.870 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.200 -2.480 -9.049 1.00 0.00 H new ATOM 197 N GLU A 17 5.027 -0.435 -7.936 1.00 0.00 N ATOM 198 CA GLU A 17 6.211 0.407 -8.059 1.00 0.00 C ATOM 199 C GLU A 17 7.421 -0.257 -7.407 1.00 0.00 C ATOM 200 O GLU A 17 8.490 -0.356 -8.010 1.00 0.00 O ATOM 201 CB GLU A 17 5.961 1.775 -7.421 1.00 0.00 C ATOM 202 CG GLU A 17 4.738 2.489 -7.972 1.00 0.00 C ATOM 203 CD GLU A 17 5.050 3.313 -9.205 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.229 3.677 -9.394 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.113 3.594 -9.982 1.00 0.00 O ATOM 0 H GLU A 17 4.205 0.045 -7.570 1.00 0.00 H new ATOM 0 HA GLU A 17 6.420 0.542 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.843 1.649 -6.345 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.838 2.404 -7.574 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.972 1.753 -8.216 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.323 3.138 -7.201 1.00 0.00 H new ATOM 212 N CYS A 18 7.243 -0.712 -6.171 1.00 0.00 N ATOM 213 CA CYS A 18 8.318 -1.366 -5.435 1.00 0.00 C ATOM 214 C CYS A 18 7.925 -2.788 -5.046 1.00 0.00 C ATOM 215 O CYS A 18 8.722 -3.718 -5.163 1.00 0.00 O ATOM 216 CB CYS A 18 8.669 -0.561 -4.181 1.00 0.00 C ATOM 217 SG CYS A 18 7.332 -0.488 -2.946 1.00 0.00 S ATOM 0 H CYS A 18 6.364 -0.640 -5.658 1.00 0.00 H new ATOM 0 HA CYS A 18 9.192 -1.414 -6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.554 -0.998 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.932 0.455 -4.476 1.00 0.00 H new ATOM 0 HG CYS A 18 7.724 0.212 -1.923 1.00 0.00 H new ATOM 222 N GLY A 19 6.689 -2.948 -4.583 1.00 0.00 N ATOM 223 CA GLY A 19 6.210 -4.259 -4.185 1.00 0.00 C ATOM 224 C GLY A 19 5.801 -4.308 -2.726 1.00 0.00 C ATOM 225 O GLY A 19 6.116 -5.264 -2.016 1.00 0.00 O ATOM 0 H GLY A 19 6.011 -2.193 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.359 -4.536 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.991 -4.998 -4.365 1.00 0.00 H new ATOM 229 N LYS A 20 5.097 -3.275 -2.276 1.00 0.00 N ATOM 230 CA LYS A 20 4.644 -3.202 -0.892 1.00 0.00 C ATOM 231 C LYS A 20 3.126 -3.333 -0.809 1.00 0.00 C ATOM 232 O LYS A 20 2.394 -2.616 -1.491 1.00 0.00 O ATOM 233 CB LYS A 20 5.088 -1.882 -0.257 1.00 0.00 C ATOM 234 CG LYS A 20 6.526 -1.895 0.231 1.00 0.00 C ATOM 235 CD LYS A 20 6.794 -0.761 1.206 1.00 0.00 C ATOM 236 CE LYS A 20 8.280 -0.447 1.300 1.00 0.00 C ATOM 237 NZ LYS A 20 8.622 0.237 2.578 1.00 0.00 N ATOM 0 H LYS A 20 4.828 -2.476 -2.850 1.00 0.00 H new ATOM 0 HA LYS A 20 5.093 -4.031 -0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.967 -1.080 -0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.431 -1.653 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.739 -2.849 0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.201 -1.811 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.252 0.130 0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.415 -1.030 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.852 -1.371 1.218 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.572 0.184 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.643 0.434 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.095 1.131 2.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.367 -0.376 3.379 1.00 0.00 H new ATOM 251 N SER A 21 2.661 -4.252 0.031 1.00 0.00 N ATOM 252 CA SER A 21 1.231 -4.479 0.201 1.00 0.00 C ATOM 253 C SER A 21 0.740 -3.890 1.520 1.00 0.00 C ATOM 254 O SER A 21 1.505 -3.756 2.475 1.00 0.00 O ATOM 255 CB SER A 21 0.920 -5.976 0.151 1.00 0.00 C ATOM 256 OG SER A 21 1.430 -6.640 1.295 1.00 0.00 O ATOM 0 H SER A 21 3.254 -4.852 0.605 1.00 0.00 H new ATOM 0 HA SER A 21 0.710 -3.980 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.158 -6.125 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.353 -6.411 -0.750 1.00 0.00 H new ATOM 0 HG SER A 21 1.217 -7.595 1.241 1.00 0.00 H new ATOM 262 N TYR A 22 -0.540 -3.538 1.564 1.00 0.00 N ATOM 263 CA TYR A 22 -1.133 -2.961 2.764 1.00 0.00 C ATOM 264 C TYR A 22 -2.589 -3.392 2.913 1.00 0.00 C ATOM 265 O TYR A 22 -3.385 -3.263 1.984 1.00 0.00 O ATOM 266 CB TYR A 22 -1.044 -1.434 2.718 1.00 0.00 C ATOM 267 CG TYR A 22 0.363 -0.916 2.523 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.955 -0.911 1.266 1.00 0.00 C ATOM 269 CD2 TYR A 22 1.100 -0.430 3.596 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.240 -0.439 1.084 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.386 0.046 3.423 1.00 0.00 C ATOM 272 CZ TYR A 22 2.951 0.039 2.165 1.00 0.00 C ATOM 273 OH TYR A 22 4.232 0.511 1.987 1.00 0.00 O ATOM 0 H TYR A 22 -1.187 -3.642 0.782 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.575 -3.326 3.626 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.673 -1.066 1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.447 -1.027 3.645 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.401 -1.283 0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.660 -0.424 4.582 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.686 -0.444 0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.945 0.421 4.268 1.00 0.00 H new ATOM 0 HH TYR A 22 4.592 0.812 2.847 1.00 0.00 H new ATOM 283 N ASN A 23 -2.929 -3.904 4.092 1.00 0.00 N ATOM 284 CA ASN A 23 -4.289 -4.355 4.365 1.00 0.00 C ATOM 285 C ASN A 23 -5.304 -3.276 3.998 1.00 0.00 C ATOM 286 O ASN A 23 -6.367 -3.570 3.452 1.00 0.00 O ATOM 287 CB ASN A 23 -4.438 -4.730 5.841 1.00 0.00 C ATOM 288 CG ASN A 23 -3.376 -5.711 6.297 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.179 -5.465 6.142 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.810 -6.831 6.864 1.00 0.00 N ATOM 0 H ASN A 23 -2.282 -4.017 4.873 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.483 -5.235 3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.381 -3.828 6.450 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.424 -5.164 6.005 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.142 -7.529 7.191 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.811 -6.993 6.972 1.00 0.00 H new ATOM 297 N GLN A 24 -4.967 -2.027 4.302 1.00 0.00 N ATOM 298 CA GLN A 24 -5.849 -0.904 4.004 1.00 0.00 C ATOM 299 C GLN A 24 -5.459 -0.240 2.688 1.00 0.00 C ATOM 300 O GLN A 24 -4.307 -0.314 2.261 1.00 0.00 O ATOM 301 CB GLN A 24 -5.804 0.121 5.139 1.00 0.00 C ATOM 302 CG GLN A 24 -6.214 -0.447 6.488 1.00 0.00 C ATOM 303 CD GLN A 24 -7.510 -1.230 6.423 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.388 -0.933 5.612 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.638 -2.236 7.279 1.00 0.00 N ATOM 0 H GLN A 24 -4.090 -1.767 4.754 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.865 -1.287 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.793 0.522 5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.460 0.955 4.891 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.421 -1.095 6.861 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.322 0.368 7.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.885 -2.447 7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.489 -2.798 7.282 1.00 0.00 H new ATOM 314 N ARG A 25 -6.428 0.408 2.048 1.00 0.00 N ATOM 315 CA ARG A 25 -6.186 1.083 0.779 1.00 0.00 C ATOM 316 C ARG A 25 -5.454 2.404 0.997 1.00 0.00 C ATOM 317 O ARG A 25 -4.476 2.704 0.312 1.00 0.00 O ATOM 318 CB ARG A 25 -7.508 1.335 0.052 1.00 0.00 C ATOM 319 CG ARG A 25 -7.334 1.840 -1.371 1.00 0.00 C ATOM 320 CD ARG A 25 -8.485 1.403 -2.263 1.00 0.00 C ATOM 321 NE ARG A 25 -8.291 1.815 -3.650 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.018 1.356 -4.663 1.00 0.00 C ATOM 323 NH1 ARG A 25 -9.983 0.474 -4.443 1.00 0.00 N ATOM 324 NH2 ARG A 25 -8.780 1.779 -5.898 1.00 0.00 N ATOM 0 H ARG A 25 -7.387 0.479 2.388 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.559 0.436 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.084 0.410 0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.091 2.062 0.618 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.269 2.928 -1.366 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.395 1.466 -1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.587 0.319 -2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.416 1.826 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.556 2.493 -3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.168 0.147 -3.495 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.540 0.123 -5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.038 2.457 -6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.339 1.426 -6.675 1.00 0.00 H new ATOM 338 N VAL A 26 -5.934 3.190 1.955 1.00 0.00 N ATOM 339 CA VAL A 26 -5.326 4.479 2.264 1.00 0.00 C ATOM 340 C VAL A 26 -3.847 4.321 2.601 1.00 0.00 C ATOM 341 O VAL A 26 -3.086 5.289 2.571 1.00 0.00 O ATOM 342 CB VAL A 26 -6.039 5.169 3.442 1.00 0.00 C ATOM 343 CG1 VAL A 26 -5.800 4.402 4.734 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.574 6.611 3.575 1.00 0.00 C ATOM 0 H VAL A 26 -6.743 2.957 2.531 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.429 5.100 1.374 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.111 5.174 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.311 4.904 5.555 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.187 3.388 4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.731 4.363 4.942 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.088 7.083 4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.499 6.632 3.751 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.802 7.153 2.657 1.00 0.00 H new ATOM 354 N HIS A 27 -3.446 3.095 2.921 1.00 0.00 N ATOM 355 CA HIS A 27 -2.057 2.810 3.263 1.00 0.00 C ATOM 356 C HIS A 27 -1.219 2.607 2.005 1.00 0.00 C ATOM 357 O HIS A 27 0.000 2.785 2.023 1.00 0.00 O ATOM 358 CB HIS A 27 -1.973 1.568 4.152 1.00 0.00 C ATOM 359 CG HIS A 27 -2.053 1.873 5.616 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.611 1.003 6.591 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.525 2.960 6.270 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.810 1.542 7.781 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.363 2.729 7.614 1.00 0.00 N ATOM 0 H HIS A 27 -4.063 2.283 2.951 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.660 3.666 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.781 0.886 3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.037 1.048 3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.950 3.844 5.819 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.562 1.088 8.729 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.627 3.370 8.362 1.00 0.00 H new ATOM 371 N LEU A 28 -1.878 2.233 0.914 1.00 0.00 N ATOM 372 CA LEU A 28 -1.193 2.005 -0.353 1.00 0.00 C ATOM 373 C LEU A 28 -1.111 3.293 -1.167 1.00 0.00 C ATOM 374 O LEU A 28 -0.023 3.752 -1.516 1.00 0.00 O ATOM 375 CB LEU A 28 -1.916 0.924 -1.159 1.00 0.00 C ATOM 376 CG LEU A 28 -1.540 0.825 -2.638 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.100 0.360 -2.791 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.487 -0.117 -3.367 1.00 0.00 C ATOM 0 H LEU A 28 -2.886 2.081 0.881 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.179 1.670 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.723 -0.041 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.989 1.103 -1.089 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.631 1.815 -3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.151 0.295 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.566 1.072 -2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.017 -0.621 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.205 -0.175 -4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.429 -1.109 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.507 0.258 -3.286 1.00 0.00 H new ATOM 390 N THR A 29 -2.270 3.873 -1.465 1.00 0.00 N ATOM 391 CA THR A 29 -2.329 5.108 -2.237 1.00 0.00 C ATOM 392 C THR A 29 -1.399 6.166 -1.654 1.00 0.00 C ATOM 393 O THR A 29 -0.782 6.936 -2.390 1.00 0.00 O ATOM 394 CB THR A 29 -3.762 5.671 -2.286 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.891 6.589 -3.377 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.112 6.374 -0.982 1.00 0.00 C ATOM 0 H THR A 29 -3.180 3.507 -1.183 1.00 0.00 H new ATOM 0 HA THR A 29 -2.007 4.864 -3.249 1.00 0.00 H new ATOM 0 HB THR A 29 -4.451 4.838 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.805 6.941 -3.402 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.128 6.763 -1.040 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.041 5.666 -0.156 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.417 7.197 -0.814 1.00 0.00 H new ATOM 404 N GLN A 30 -1.303 6.197 -0.328 1.00 0.00 N ATOM 405 CA GLN A 30 -0.447 7.162 0.352 1.00 0.00 C ATOM 406 C GLN A 30 1.025 6.805 0.173 1.00 0.00 C ATOM 407 O GLN A 30 1.864 7.679 -0.047 1.00 0.00 O ATOM 408 CB GLN A 30 -0.793 7.220 1.841 1.00 0.00 C ATOM 409 CG GLN A 30 -2.052 8.016 2.143 1.00 0.00 C ATOM 410 CD GLN A 30 -2.335 8.119 3.629 1.00 0.00 C ATOM 411 OE1 GLN A 30 -2.623 7.121 4.289 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.255 9.332 4.164 1.00 0.00 N ATOM 0 H GLN A 30 -1.807 5.566 0.295 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.620 8.142 -0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.917 6.204 2.216 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.044 7.660 2.383 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.953 9.018 1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.902 7.547 1.647 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.013 10.132 3.580 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.436 9.463 5.159 1.00 0.00 H new ATOM 421 N HIS A 31 1.332 5.515 0.270 1.00 0.00 N ATOM 422 CA HIS A 31 2.704 5.042 0.118 1.00 0.00 C ATOM 423 C HIS A 31 3.220 5.316 -1.291 1.00 0.00 C ATOM 424 O HIS A 31 4.346 5.779 -1.470 1.00 0.00 O ATOM 425 CB HIS A 31 2.786 3.546 0.423 1.00 0.00 C ATOM 426 CG HIS A 31 3.911 2.853 -0.282 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.199 2.816 0.210 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.936 2.165 -1.448 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.967 2.138 -0.624 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.225 1.731 -1.637 1.00 0.00 N ATOM 0 H HIS A 31 0.650 4.779 0.453 1.00 0.00 H new ATOM 0 HA HIS A 31 3.330 5.584 0.826 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.902 3.408 1.498 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.845 3.074 0.141 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.098 1.990 -2.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.023 1.949 -0.498 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.555 1.183 -2.431 1.00 0.00 H new ATOM 438 N GLN A 32 2.389 5.025 -2.287 1.00 0.00 N ATOM 439 CA GLN A 32 2.764 5.238 -3.680 1.00 0.00 C ATOM 440 C GLN A 32 3.391 6.615 -3.871 1.00 0.00 C ATOM 441 O GLN A 32 4.226 6.811 -4.754 1.00 0.00 O ATOM 442 CB GLN A 32 1.540 5.092 -4.587 1.00 0.00 C ATOM 443 CG GLN A 32 1.056 3.658 -4.730 1.00 0.00 C ATOM 444 CD GLN A 32 -0.259 3.558 -5.476 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.794 4.560 -5.954 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.790 2.345 -5.581 1.00 0.00 N ATOM 0 H GLN A 32 1.453 4.642 -2.155 1.00 0.00 H new ATOM 0 HA GLN A 32 3.502 4.483 -3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.729 5.702 -4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.781 5.485 -5.575 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.812 3.074 -5.254 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.942 3.217 -3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.313 1.542 -5.170 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.674 2.216 -6.072 1.00 0.00 H new ATOM 455 N ARG A 33 2.983 7.566 -3.037 1.00 0.00 N ATOM 456 CA ARG A 33 3.504 8.925 -3.114 1.00 0.00 C ATOM 457 C ARG A 33 5.025 8.918 -3.241 1.00 0.00 C ATOM 458 O ARG A 33 5.604 9.746 -3.944 1.00 0.00 O ATOM 459 CB ARG A 33 3.088 9.725 -1.878 1.00 0.00 C ATOM 460 CG ARG A 33 1.583 9.807 -1.684 1.00 0.00 C ATOM 461 CD ARG A 33 0.995 11.016 -2.393 1.00 0.00 C ATOM 462 NE ARG A 33 0.749 10.755 -3.809 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.087 11.469 -4.554 1.00 0.00 C ATOM 464 NH1 ARG A 33 -0.755 12.482 -4.020 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.257 11.170 -5.835 1.00 0.00 N ATOM 0 H ARG A 33 2.293 7.420 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 33 3.085 9.398 -4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.536 9.271 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.491 10.735 -1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.116 8.898 -2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.355 9.861 -0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.061 11.301 -1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.676 11.861 -2.293 1.00 0.00 H new ATOM 0 HE ARG A 33 1.247 9.982 -4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.627 12.714 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.397 13.029 -4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.255 10.391 -6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.899 11.719 -6.406 1.00 0.00 H new ATOM 479 N VAL A 34 5.666 7.978 -2.554 1.00 0.00 N ATOM 480 CA VAL A 34 7.119 7.862 -2.590 1.00 0.00 C ATOM 481 C VAL A 34 7.630 7.796 -4.025 1.00 0.00 C ATOM 482 O VAL A 34 8.681 8.350 -4.347 1.00 0.00 O ATOM 483 CB VAL A 34 7.602 6.615 -1.826 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.162 6.675 -0.372 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.087 5.349 -2.495 1.00 0.00 C ATOM 0 H VAL A 34 5.202 7.286 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 34 7.519 8.753 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 34 8.692 6.595 -1.850 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.513 5.785 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.583 7.563 0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.074 6.720 -0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.437 4.477 -1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.997 5.359 -2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.457 5.302 -3.519 1.00 0.00 H new ATOM 495 N HIS A 35 6.879 7.114 -4.883 1.00 0.00 N ATOM 496 CA HIS A 35 7.256 6.975 -6.286 1.00 0.00 C ATOM 497 C HIS A 35 6.606 8.066 -7.133 1.00 0.00 C ATOM 498 O HIS A 35 6.412 7.899 -8.337 1.00 0.00 O ATOM 499 CB HIS A 35 6.851 5.597 -6.811 1.00 0.00 C ATOM 500 CG HIS A 35 7.014 4.501 -5.803 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.243 4.015 -5.412 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.093 3.797 -5.104 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.071 3.058 -4.517 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.775 2.907 -4.312 1.00 0.00 N ATOM 0 H HIS A 35 6.006 6.649 -4.632 1.00 0.00 H new ATOM 0 HA HIS A 35 8.339 7.079 -6.358 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.810 5.631 -7.133 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.450 5.362 -7.691 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.144 4.343 -5.759 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.021 3.914 -5.159 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.857 2.495 -4.035 1.00 0.00 H new