USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -159:sc= 2.17 USER MOD Set 1.2: A 15 CYS SG : rot 146:sc= 1.38 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.775 K(o=4.8,f=-1.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.428 K(o=4.8,f=-1.2) USER MOD Set 2.1: A 19 SER OG : rot 100:sc= 0.362 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.367 K(o=0.73,f=-0.36) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 1.53 K(o=1.5,f=-8.2!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.382 4.207 1.930 1.00 0.00 N ATOM 105 CA TYR A 10 -3.923 4.126 1.882 1.00 0.00 C ATOM 106 C TYR A 10 -3.473 3.387 0.614 1.00 0.00 C ATOM 107 O TYR A 10 -3.509 2.156 0.568 1.00 0.00 O ATOM 108 CB TYR A 10 -3.391 3.468 3.165 1.00 0.00 C ATOM 109 CG TYR A 10 -3.830 4.154 4.441 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.215 5.353 4.853 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.889 3.613 5.193 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.665 6.013 6.014 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.332 4.261 6.359 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.722 5.464 6.775 1.00 0.00 C ATOM 115 OH TYR A 10 -5.166 6.092 7.898 1.00 0.00 O ATOM 0 HA TYR A 10 -3.501 5.130 1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.721 2.430 3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.302 3.455 3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.399 5.766 4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.363 2.697 4.873 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.202 6.939 6.322 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.140 3.838 6.937 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.898 5.575 8.294 1.00 0.00 H new ATOM 125 N LYS A 11 -3.063 4.132 -0.422 1.00 0.00 N ATOM 126 CA LYS A 11 -2.708 3.598 -1.752 1.00 0.00 C ATOM 127 C LYS A 11 -1.227 3.780 -2.098 1.00 0.00 C ATOM 128 O LYS A 11 -0.617 4.787 -1.730 1.00 0.00 O ATOM 129 CB LYS A 11 -3.603 4.210 -2.842 1.00 0.00 C ATOM 130 CG LYS A 11 -5.100 4.000 -2.562 1.00 0.00 C ATOM 131 CD LYS A 11 -5.949 4.327 -3.795 1.00 0.00 C ATOM 132 CE LYS A 11 -7.438 4.164 -3.467 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.295 4.491 -4.636 1.00 0.00 N ATOM 0 H LYS A 11 -2.966 5.146 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.885 2.523 -1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.397 5.278 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.351 3.767 -3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.274 2.967 -2.262 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.408 4.631 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.750 5.347 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.676 3.668 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.631 3.139 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.700 4.812 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.295 4.370 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.129 5.476 -4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.062 3.856 -5.426 1.00 0.00 H new ATOM 147 N CYS A 12 -0.667 2.822 -2.839 1.00 0.00 N ATOM 148 CA CYS A 12 0.707 2.864 -3.332 1.00 0.00 C ATOM 149 C CYS A 12 0.879 3.940 -4.436 1.00 0.00 C ATOM 150 O CYS A 12 0.022 4.053 -5.321 1.00 0.00 O ATOM 151 CB CYS A 12 1.084 1.455 -3.805 1.00 0.00 C ATOM 152 SG CYS A 12 2.802 1.407 -4.392 1.00 0.00 S ATOM 0 H CYS A 12 -1.168 1.979 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 12 1.389 3.161 -2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.955 0.746 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.413 1.144 -4.606 1.00 0.00 H new ATOM 0 HG CYS A 12 2.965 0.381 -5.174 1.00 0.00 H new ATOM 157 N PRO A 13 1.976 4.726 -4.425 1.00 0.00 N ATOM 158 CA PRO A 13 2.318 5.653 -5.502 1.00 0.00 C ATOM 159 C PRO A 13 2.858 4.947 -6.759 1.00 0.00 C ATOM 160 O PRO A 13 2.958 5.581 -7.812 1.00 0.00 O ATOM 161 CB PRO A 13 3.355 6.599 -4.888 1.00 0.00 C ATOM 162 CG PRO A 13 4.057 5.746 -3.835 1.00 0.00 C ATOM 163 CD PRO A 13 2.957 4.801 -3.356 1.00 0.00 C ATOM 0 HA PRO A 13 1.435 6.182 -5.859 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.056 6.963 -5.639 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.882 7.474 -4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.901 5.200 -4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.447 6.355 -3.019 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.364 3.814 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.501 5.172 -2.438 1.00 0.00 H new ATOM 171 N GLN A 14 3.208 3.654 -6.670 1.00 0.00 N ATOM 172 CA GLN A 14 3.810 2.872 -7.761 1.00 0.00 C ATOM 173 C GLN A 14 2.860 1.802 -8.339 1.00 0.00 C ATOM 174 O GLN A 14 2.937 1.505 -9.535 1.00 0.00 O ATOM 175 CB GLN A 14 5.116 2.207 -7.282 1.00 0.00 C ATOM 176 CG GLN A 14 6.091 3.093 -6.480 1.00 0.00 C ATOM 177 CD GLN A 14 6.679 4.282 -7.241 1.00 0.00 C ATOM 178 OE1 GLN A 14 6.512 4.469 -8.440 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.423 5.130 -6.563 1.00 0.00 N ATOM 0 H GLN A 14 3.077 3.111 -5.817 1.00 0.00 H new ATOM 0 HA GLN A 14 4.021 3.576 -8.566 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.854 1.346 -6.667 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.644 1.825 -8.156 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.571 3.469 -5.599 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.912 2.470 -6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.573 4.991 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.849 5.926 -7.037 1.00 0.00 H new ATOM 188 N CYS A 15 1.967 1.245 -7.510 1.00 0.00 N ATOM 189 CA CYS A 15 1.088 0.112 -7.845 1.00 0.00 C ATOM 190 C CYS A 15 -0.413 0.469 -7.773 1.00 0.00 C ATOM 191 O CYS A 15 -0.810 1.536 -7.301 1.00 0.00 O ATOM 192 CB CYS A 15 1.360 -1.074 -6.891 1.00 0.00 C ATOM 193 SG CYS A 15 3.123 -1.392 -6.567 1.00 0.00 S ATOM 0 H CYS A 15 1.831 1.580 -6.556 1.00 0.00 H new ATOM 0 HA CYS A 15 1.318 -0.158 -8.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.858 -0.884 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.913 -1.974 -7.314 1.00 0.00 H new ATOM 0 HG CYS A 15 3.271 -1.810 -5.345 1.00 0.00 H new ATOM 198 N SER A 16 -1.257 -0.496 -8.153 1.00 0.00 N ATOM 199 CA SER A 16 -2.713 -0.478 -7.917 1.00 0.00 C ATOM 200 C SER A 16 -3.084 -0.902 -6.477 1.00 0.00 C ATOM 201 O SER A 16 -4.265 -1.018 -6.144 1.00 0.00 O ATOM 202 CB SER A 16 -3.430 -1.376 -8.937 1.00 0.00 C ATOM 203 OG SER A 16 -3.113 -0.987 -10.267 1.00 0.00 O ATOM 0 H SER A 16 -0.944 -1.333 -8.645 1.00 0.00 H new ATOM 0 HA SER A 16 -3.045 0.552 -8.044 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.141 -2.415 -8.779 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.508 -1.318 -8.784 1.00 0.00 H new ATOM 0 HG SER A 16 -3.579 -1.573 -10.899 1.00 0.00 H new ATOM 209 N TYR A 17 -2.084 -1.160 -5.621 1.00 0.00 N ATOM 210 CA TYR A 17 -2.233 -1.595 -4.227 1.00 0.00 C ATOM 211 C TYR A 17 -2.957 -0.550 -3.364 1.00 0.00 C ATOM 212 O TYR A 17 -2.634 0.641 -3.409 1.00 0.00 O ATOM 213 CB TYR A 17 -0.846 -1.906 -3.641 1.00 0.00 C ATOM 214 CG TYR A 17 -0.838 -2.262 -2.163 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.726 -1.250 -1.185 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.948 -3.609 -1.767 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.732 -1.583 0.181 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.941 -3.946 -0.399 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.833 -2.932 0.578 1.00 0.00 C ATOM 220 OH TYR A 17 -0.828 -3.252 1.900 1.00 0.00 O ATOM 0 H TYR A 17 -1.106 -1.066 -5.895 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.851 -2.493 -4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.409 -2.733 -4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.201 -1.041 -3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.635 -0.217 -1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.038 -4.385 -2.513 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.659 -0.805 0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.018 -4.980 -0.097 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.906 -4.224 2.002 1.00 0.00 H new ATOM 230 N ALA A 18 -3.892 -1.020 -2.535 1.00 0.00 N ATOM 231 CA ALA A 18 -4.578 -0.231 -1.516 1.00 0.00 C ATOM 232 C ALA A 18 -4.809 -1.042 -0.225 1.00 0.00 C ATOM 233 O ALA A 18 -5.022 -2.257 -0.279 1.00 0.00 O ATOM 234 CB ALA A 18 -5.893 0.293 -2.106 1.00 0.00 C ATOM 0 H ALA A 18 -4.200 -1.992 -2.557 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.952 0.614 -1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.418 0.885 -1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.679 0.915 -2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.518 -0.548 -2.407 1.00 0.00 H new ATOM 240 N SER A 19 -4.826 -0.367 0.926 1.00 0.00 N ATOM 241 CA SER A 19 -5.150 -0.947 2.239 1.00 0.00 C ATOM 242 C SER A 19 -5.988 -0.002 3.113 1.00 0.00 C ATOM 243 O SER A 19 -6.042 1.208 2.885 1.00 0.00 O ATOM 244 CB SER A 19 -3.866 -1.361 2.972 1.00 0.00 C ATOM 245 OG SER A 19 -4.186 -2.272 4.016 1.00 0.00 O ATOM 0 H SER A 19 -4.609 0.628 0.976 1.00 0.00 H new ATOM 0 HA SER A 19 -5.760 -1.831 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.169 -1.823 2.273 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.370 -0.482 3.382 1.00 0.00 H new ATOM 0 HG SER A 19 -4.002 -3.188 3.719 1.00 0.00 H new ATOM 251 N ALA A 20 -6.638 -0.564 4.134 1.00 0.00 N ATOM 252 CA ALA A 20 -7.399 0.162 5.155 1.00 0.00 C ATOM 253 C ALA A 20 -6.536 0.627 6.351 1.00 0.00 C ATOM 254 O ALA A 20 -7.047 1.281 7.261 1.00 0.00 O ATOM 255 CB ALA A 20 -8.567 -0.731 5.593 1.00 0.00 C ATOM 0 H ALA A 20 -6.650 -1.574 4.279 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.776 1.089 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.153 -0.216 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.201 -0.949 4.733 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.178 -1.663 6.003 1.00 0.00 H new ATOM 261 N ILE A 21 -5.237 0.292 6.359 1.00 0.00 N ATOM 262 CA ILE A 21 -4.288 0.561 7.452 1.00 0.00 C ATOM 263 C ILE A 21 -2.999 1.185 6.889 1.00 0.00 C ATOM 264 O ILE A 21 -2.416 0.665 5.934 1.00 0.00 O ATOM 265 CB ILE A 21 -4.007 -0.751 8.232 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.305 -1.356 8.822 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.965 -0.531 9.342 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.117 -2.688 9.560 1.00 0.00 C ATOM 0 H ILE A 21 -4.801 -0.192 5.574 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.719 1.279 8.150 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.599 -1.464 7.516 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.745 -0.634 9.510 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.021 -1.503 8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.791 -1.469 9.869 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.031 -0.184 8.900 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.334 0.217 10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.079 -3.034 9.938 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.709 -3.430 8.874 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.429 -2.548 10.394 1.00 0.00 H new ATOM 280 N LYS A 22 -2.507 2.265 7.514 1.00 0.00 N ATOM 281 CA LYS A 22 -1.277 2.974 7.101 1.00 0.00 C ATOM 282 C LYS A 22 -0.017 2.112 7.239 1.00 0.00 C ATOM 283 O LYS A 22 0.844 2.124 6.361 1.00 0.00 O ATOM 284 CB LYS A 22 -1.156 4.278 7.912 1.00 0.00 C ATOM 285 CG LYS A 22 -0.101 5.229 7.326 1.00 0.00 C ATOM 286 CD LYS A 22 -0.055 6.549 8.106 1.00 0.00 C ATOM 287 CE LYS A 22 1.001 7.482 7.501 1.00 0.00 C ATOM 288 NZ LYS A 22 1.078 8.773 8.237 1.00 0.00 N ATOM 0 H LYS A 22 -2.955 2.679 8.331 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.358 3.206 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.123 4.781 7.935 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.895 4.040 8.943 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.879 4.752 7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.329 5.429 6.279 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.033 7.029 8.081 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.178 6.354 9.153 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.975 6.992 7.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.762 7.673 6.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.802 9.379 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.156 9.252 8.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.330 8.592 9.230 1.00 0.00 H new ATOM 302 N ALA A 23 0.066 1.315 8.308 1.00 0.00 N ATOM 303 CA ALA A 23 1.174 0.392 8.572 1.00 0.00 C ATOM 304 C ALA A 23 1.373 -0.651 7.455 1.00 0.00 C ATOM 305 O ALA A 23 2.514 -0.960 7.103 1.00 0.00 O ATOM 306 CB ALA A 23 0.914 -0.297 9.914 1.00 0.00 C ATOM 0 H ALA A 23 -0.653 1.293 9.031 1.00 0.00 H new ATOM 0 HA ALA A 23 2.098 0.969 8.605 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.727 -0.990 10.131 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.856 0.453 10.703 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.026 -0.846 9.865 1.00 0.00 H new ATOM 312 N ASN A 24 0.280 -1.142 6.857 1.00 0.00 N ATOM 313 CA ASN A 24 0.314 -2.091 5.739 1.00 0.00 C ATOM 314 C ASN A 24 0.932 -1.454 4.483 1.00 0.00 C ATOM 315 O ASN A 24 1.816 -2.046 3.859 1.00 0.00 O ATOM 316 CB ASN A 24 -1.116 -2.584 5.455 1.00 0.00 C ATOM 317 CG ASN A 24 -1.719 -3.493 6.512 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.080 -3.945 7.453 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.986 -3.801 6.369 1.00 0.00 N ATOM 0 H ASN A 24 -0.666 -0.887 7.141 1.00 0.00 H new ATOM 0 HA ASN A 24 0.943 -2.938 6.012 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.764 -1.715 5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.116 -3.114 4.503 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.440 -4.418 7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.517 -3.424 5.584 1.00 0.00 H new ATOM 326 N LEU A 25 0.543 -0.213 4.158 1.00 0.00 N ATOM 327 CA LEU A 25 1.154 0.555 3.072 1.00 0.00 C ATOM 328 C LEU A 25 2.634 0.853 3.358 1.00 0.00 C ATOM 329 O LEU A 25 3.457 0.752 2.454 1.00 0.00 O ATOM 330 CB LEU A 25 0.344 1.842 2.825 1.00 0.00 C ATOM 331 CG LEU A 25 0.948 2.730 1.719 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.996 2.012 0.371 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.131 4.006 1.553 1.00 0.00 C ATOM 0 H LEU A 25 -0.204 0.284 4.643 1.00 0.00 H new ATOM 0 HA LEU A 25 1.130 -0.044 2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.677 1.576 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.288 2.413 3.752 1.00 0.00 H new ATOM 0 HG LEU A 25 1.966 2.967 2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.429 2.674 -0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.608 1.114 0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.014 1.734 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.572 4.621 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.893 3.750 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.129 4.561 2.491 1.00 0.00 H new ATOM 345 N ASN A 26 2.995 1.153 4.608 1.00 0.00 N ATOM 346 CA ASN A 26 4.391 1.315 5.031 1.00 0.00 C ATOM 347 C ASN A 26 5.235 0.071 4.690 1.00 0.00 C ATOM 348 O ASN A 26 6.262 0.199 4.031 1.00 0.00 O ATOM 349 CB ASN A 26 4.417 1.729 6.518 1.00 0.00 C ATOM 350 CG ASN A 26 5.487 1.059 7.362 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.632 1.484 7.430 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.156 -0.030 8.016 1.00 0.00 N ATOM 0 H ASN A 26 2.322 1.292 5.362 1.00 0.00 H new ATOM 0 HA ASN A 26 4.869 2.118 4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.557 2.809 6.575 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.443 1.510 6.956 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.853 -0.519 8.578 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.202 -0.387 7.962 1.00 0.00 H new ATOM 359 N VAL A 27 4.778 -1.135 5.043 1.00 0.00 N ATOM 360 CA VAL A 27 5.477 -2.391 4.696 1.00 0.00 C ATOM 361 C VAL A 27 5.530 -2.612 3.182 1.00 0.00 C ATOM 362 O VAL A 27 6.561 -3.040 2.661 1.00 0.00 O ATOM 363 CB VAL A 27 4.824 -3.599 5.399 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.424 -4.942 4.967 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.998 -3.502 6.917 1.00 0.00 C ATOM 0 H VAL A 27 3.919 -1.275 5.574 1.00 0.00 H new ATOM 0 HA VAL A 27 6.503 -2.298 5.052 1.00 0.00 H new ATOM 0 HB VAL A 27 3.773 -3.565 5.111 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.922 -5.752 5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.289 -5.072 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.488 -4.958 5.203 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.530 -4.364 7.393 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.060 -3.485 7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.528 -2.588 7.279 1.00 0.00 H new ATOM 375 N HIS A 28 4.465 -2.269 2.452 1.00 0.00 N ATOM 376 CA HIS A 28 4.452 -2.355 0.991 1.00 0.00 C ATOM 377 C HIS A 28 5.474 -1.394 0.341 1.00 0.00 C ATOM 378 O HIS A 28 6.173 -1.767 -0.601 1.00 0.00 O ATOM 379 CB HIS A 28 3.020 -2.101 0.495 1.00 0.00 C ATOM 380 CG HIS A 28 2.897 -2.192 -1.002 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.668 -3.329 -1.741 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.061 -1.163 -1.885 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.703 -3.002 -3.042 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.969 -1.682 -3.193 1.00 0.00 N ATOM 0 H HIS A 28 3.593 -1.926 2.855 1.00 0.00 H new ATOM 0 HA HIS A 28 4.762 -3.355 0.689 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.347 -2.825 0.955 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.697 -1.113 0.822 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.500 -4.262 -1.364 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.232 -0.129 -1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.542 -3.694 -3.855 1.00 0.00 H new ATOM 392 N LEU A 29 5.618 -0.174 0.868 1.00 0.00 N ATOM 393 CA LEU A 29 6.601 0.816 0.400 1.00 0.00 C ATOM 394 C LEU A 29 8.035 0.474 0.764 1.00 0.00 C ATOM 395 O LEU A 29 8.935 0.865 0.025 1.00 0.00 O ATOM 396 CB LEU A 29 6.328 2.183 1.012 1.00 0.00 C ATOM 397 CG LEU A 29 5.068 2.849 0.477 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.704 3.915 1.502 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.264 3.514 -0.885 1.00 0.00 C ATOM 0 H LEU A 29 5.047 0.161 1.644 1.00 0.00 H new ATOM 0 HA LEU A 29 6.491 0.816 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.242 2.077 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.182 2.834 0.822 1.00 0.00 H new ATOM 0 HG LEU A 29 4.294 2.096 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.803 4.437 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.525 3.444 2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.523 4.628 1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.327 3.969 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.032 4.283 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.573 2.765 -1.614 1.00 0.00 H new ATOM 411 N ARG A 30 8.273 -0.270 1.851 1.00 0.00 N ATOM 412 CA ARG A 30 9.635 -0.691 2.215 1.00 0.00 C ATOM 413 C ARG A 30 10.300 -1.521 1.100 1.00 0.00 C ATOM 414 O ARG A 30 11.528 -1.559 0.998 1.00 0.00 O ATOM 415 CB ARG A 30 9.639 -1.468 3.546 1.00 0.00 C ATOM 416 CG ARG A 30 9.439 -0.549 4.758 1.00 0.00 C ATOM 417 CD ARG A 30 9.230 -1.339 6.054 1.00 0.00 C ATOM 418 NE ARG A 30 8.803 -0.439 7.143 1.00 0.00 N ATOM 419 CZ ARG A 30 9.164 -0.454 8.411 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.997 -1.328 8.902 1.00 0.00 N ATOM 421 NH2 ARG A 30 8.667 0.438 9.216 1.00 0.00 N ATOM 0 H ARG A 30 7.547 -0.592 2.491 1.00 0.00 H new ATOM 0 HA ARG A 30 10.225 0.217 2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.849 -2.219 3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.584 -2.002 3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.307 0.101 4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.578 0.096 4.585 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.479 -2.113 5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.155 -1.844 6.333 1.00 0.00 H new ATOM 0 HE ARG A 30 8.141 0.291 6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.401 -2.043 8.297 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.245 -1.297 9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.010 1.134 8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.934 0.442 10.200 1.00 0.00 H new ATOM 435 N LYS A 31 9.487 -2.132 0.225 1.00 0.00 N ATOM 436 CA LYS A 31 9.908 -2.851 -0.990 1.00 0.00 C ATOM 437 C LYS A 31 10.225 -1.904 -2.158 1.00 0.00 C ATOM 438 O LYS A 31 11.038 -2.257 -3.012 1.00 0.00 O ATOM 439 CB LYS A 31 8.824 -3.870 -1.393 1.00 0.00 C ATOM 440 CG LYS A 31 8.499 -4.878 -0.277 1.00 0.00 C ATOM 441 CD LYS A 31 7.390 -5.849 -0.713 1.00 0.00 C ATOM 442 CE LYS A 31 6.985 -6.815 0.411 1.00 0.00 C ATOM 443 NZ LYS A 31 8.049 -7.809 0.720 1.00 0.00 N ATOM 0 H LYS A 31 8.475 -2.140 0.349 1.00 0.00 H new ATOM 0 HA LYS A 31 10.835 -3.376 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.915 -3.335 -1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.155 -4.412 -2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.397 -5.439 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.187 -4.344 0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.517 -5.280 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.730 -6.421 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.754 -6.244 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.074 -7.340 0.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.727 -8.436 1.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.253 -8.374 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.912 -7.312 1.021 1.00 0.00 H new ATOM 457 N HIS A 32 9.629 -0.705 -2.190 1.00 0.00 N ATOM 458 CA HIS A 32 9.938 0.342 -3.171 1.00 0.00 C ATOM 459 C HIS A 32 11.124 1.240 -2.766 1.00 0.00 C ATOM 460 O HIS A 32 11.868 1.694 -3.638 1.00 0.00 O ATOM 461 CB HIS A 32 8.674 1.180 -3.411 1.00 0.00 C ATOM 462 CG HIS A 32 7.544 0.395 -4.027 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.624 -0.395 -5.150 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.251 0.340 -3.585 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.416 -0.927 -5.380 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.523 -0.494 -4.457 1.00 0.00 N ATOM 0 H HIS A 32 8.907 -0.431 -1.524 1.00 0.00 H new ATOM 0 HA HIS A 32 10.252 -0.151 -4.091 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.340 1.600 -2.462 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.921 2.019 -4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.856 0.848 -2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.186 -1.606 -6.188 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.531 -0.724 -4.404 1.00 0.00 H new