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 53:sc= 1.03 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.689 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.253 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.75! C(o=-6!,f=-11!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.35! C(o=-6!,f=-9.1!) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0198) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0.0375 (180deg=0.0343) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0258 USER MOD Single : A 23 ASN : amide:sc= 0.523 K(o=0.52,f=-3.5!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 27 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.02) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.73) USER MOD Single : A 32 GLN : amide:sc=-0.00606 K(o=-0.0061,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.005 -9.646 0.970 1.00 0.00 N ATOM 103 CA LYS A 11 -3.632 -8.331 1.039 1.00 0.00 C ATOM 104 C LYS A 11 -4.430 -8.042 -0.229 1.00 0.00 C ATOM 105 O LYS A 11 -4.054 -8.440 -1.332 1.00 0.00 O ATOM 106 CB LYS A 11 -2.571 -7.248 1.245 1.00 0.00 C ATOM 107 CG LYS A 11 -1.991 -7.224 2.649 1.00 0.00 C ATOM 108 CD LYS A 11 -0.784 -8.139 2.769 1.00 0.00 C ATOM 109 CE LYS A 11 -0.203 -8.113 4.174 1.00 0.00 C ATOM 110 NZ LYS A 11 0.482 -6.824 4.467 1.00 0.00 N ATOM 0 HA LYS A 11 -4.317 -8.326 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.763 -7.402 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.010 -6.275 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.703 -6.205 2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.754 -7.531 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.072 -9.158 2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.021 -7.833 2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.000 -8.274 4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.504 -8.935 4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.951 -6.883 5.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.192 -6.633 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.218 -6.055 4.482 1.00 0.00 H new ATOM 124 N PRO A 12 -5.556 -7.331 -0.071 1.00 0.00 N ATOM 125 CA PRO A 12 -6.429 -6.971 -1.193 1.00 0.00 C ATOM 126 C PRO A 12 -5.791 -5.938 -2.115 1.00 0.00 C ATOM 127 O PRO A 12 -6.187 -5.796 -3.272 1.00 0.00 O ATOM 128 CB PRO A 12 -7.665 -6.384 -0.506 1.00 0.00 C ATOM 129 CG PRO A 12 -7.168 -5.887 0.808 1.00 0.00 C ATOM 130 CD PRO A 12 -6.065 -6.824 1.215 1.00 0.00 C ATOM 0 HA PRO A 12 -6.646 -7.827 -1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.100 -5.577 -1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.441 -7.138 -0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.800 -4.864 0.725 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.967 -5.879 1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.288 -6.309 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.436 -7.631 1.847 1.00 0.00 H new ATOM 138 N PHE A 13 -4.800 -5.220 -1.596 1.00 0.00 N ATOM 139 CA PHE A 13 -4.107 -4.200 -2.374 1.00 0.00 C ATOM 140 C PHE A 13 -2.616 -4.507 -2.468 1.00 0.00 C ATOM 141 O PHE A 13 -2.086 -5.310 -1.699 1.00 0.00 O ATOM 142 CB PHE A 13 -4.317 -2.820 -1.746 1.00 0.00 C ATOM 143 CG PHE A 13 -5.749 -2.531 -1.399 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.724 -2.507 -2.384 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.122 -2.282 -0.088 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.043 -2.241 -2.068 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.439 -2.017 0.235 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.401 -1.995 -0.757 1.00 0.00 C ATOM 0 H PHE A 13 -4.459 -5.326 -0.640 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.524 -4.201 -3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.710 -2.744 -0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.958 -2.057 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.450 -2.698 -3.411 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.374 -2.295 0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.793 -2.226 -2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.716 -1.827 1.261 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.431 -1.786 -0.507 1.00 0.00 H new ATOM 158 N LYS A 14 -1.943 -3.862 -3.415 1.00 0.00 N ATOM 159 CA LYS A 14 -0.513 -4.064 -3.611 1.00 0.00 C ATOM 160 C LYS A 14 0.096 -2.911 -4.403 1.00 0.00 C ATOM 161 O LYS A 14 -0.560 -2.319 -5.261 1.00 0.00 O ATOM 162 CB LYS A 14 -0.258 -5.386 -4.338 1.00 0.00 C ATOM 163 CG LYS A 14 1.208 -5.777 -4.394 1.00 0.00 C ATOM 164 CD LYS A 14 1.488 -6.730 -5.544 1.00 0.00 C ATOM 165 CE LYS A 14 2.980 -6.958 -5.729 1.00 0.00 C ATOM 166 NZ LYS A 14 3.602 -5.901 -6.573 1.00 0.00 N ATOM 0 H LYS A 14 -2.366 -3.194 -4.059 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.039 -4.099 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.818 -6.178 -3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.645 -5.312 -5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.820 -4.882 -4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.497 -6.246 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.994 -7.683 -5.356 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.064 -6.327 -6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.468 -6.978 -4.754 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.144 -7.933 -6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.600 -6.137 -6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.098 -5.841 -7.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.543 -4.986 -6.083 1.00 0.00 H new ATOM 180 N CYS A 15 1.354 -2.598 -4.111 1.00 0.00 N ATOM 181 CA CYS A 15 2.052 -1.517 -4.796 1.00 0.00 C ATOM 182 C CYS A 15 2.811 -2.043 -6.011 1.00 0.00 C ATOM 183 O CYS A 15 3.831 -2.717 -5.875 1.00 0.00 O ATOM 184 CB CYS A 15 3.021 -0.820 -3.839 1.00 0.00 C ATOM 185 SG CYS A 15 4.286 0.194 -4.670 1.00 0.00 S ATOM 0 H CYS A 15 1.911 -3.078 -3.404 1.00 0.00 H new ATOM 0 HA CYS A 15 1.308 -0.797 -5.138 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.451 -0.186 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.518 -1.574 -3.229 1.00 0.00 H new ATOM 0 HG CYS A 15 3.709 1.021 -5.490 1.00 0.00 H new ATOM 190 N GLY A 16 2.304 -1.730 -7.200 1.00 0.00 N ATOM 191 CA GLY A 16 2.946 -2.179 -8.422 1.00 0.00 C ATOM 192 C GLY A 16 4.076 -1.266 -8.852 1.00 0.00 C ATOM 193 O GLY A 16 4.268 -1.024 -10.043 1.00 0.00 O ATOM 0 H GLY A 16 1.460 -1.174 -7.339 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.333 -3.187 -8.276 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.205 -2.235 -9.219 1.00 0.00 H new ATOM 197 N GLU A 17 4.826 -0.756 -7.880 1.00 0.00 N ATOM 198 CA GLU A 17 5.942 0.139 -8.166 1.00 0.00 C ATOM 199 C GLU A 17 7.233 -0.387 -7.546 1.00 0.00 C ATOM 200 O GLU A 17 8.282 -0.408 -8.191 1.00 0.00 O ATOM 201 CB GLU A 17 5.645 1.544 -7.639 1.00 0.00 C ATOM 202 CG GLU A 17 4.401 2.172 -8.245 1.00 0.00 C ATOM 203 CD GLU A 17 3.144 1.376 -7.952 1.00 0.00 C ATOM 204 OE1 GLU A 17 2.742 1.319 -6.771 1.00 0.00 O ATOM 205 OE2 GLU A 17 2.564 0.810 -8.902 1.00 0.00 O ATOM 0 H GLU A 17 4.681 -0.947 -6.889 1.00 0.00 H new ATOM 0 HA GLU A 17 6.071 0.184 -9.247 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.528 1.499 -6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.502 2.187 -7.841 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.284 3.184 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.530 2.256 -9.324 1.00 0.00 H new ATOM 212 N CYS A 18 7.150 -0.810 -6.289 1.00 0.00 N ATOM 213 CA CYS A 18 8.310 -1.335 -5.579 1.00 0.00 C ATOM 214 C CYS A 18 8.043 -2.749 -5.071 1.00 0.00 C ATOM 215 O CYS A 18 8.898 -3.627 -5.169 1.00 0.00 O ATOM 216 CB CYS A 18 8.675 -0.420 -4.409 1.00 0.00 C ATOM 217 SG CYS A 18 7.509 -0.500 -3.011 1.00 0.00 S ATOM 0 H CYS A 18 6.290 -0.799 -5.741 1.00 0.00 H new ATOM 0 HA CYS A 18 9.146 -1.371 -6.277 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.671 -0.683 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.726 0.608 -4.768 1.00 0.00 H new ATOM 0 HG CYS A 18 6.293 -0.377 -3.453 1.00 0.00 H new ATOM 222 N GLY A 19 6.848 -2.960 -4.526 1.00 0.00 N ATOM 223 CA GLY A 19 6.489 -4.268 -4.010 1.00 0.00 C ATOM 224 C GLY A 19 6.027 -4.215 -2.567 1.00 0.00 C ATOM 225 O GLY A 19 6.267 -5.144 -1.796 1.00 0.00 O ATOM 0 H GLY A 19 6.123 -2.249 -4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.697 -4.694 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.348 -4.935 -4.089 1.00 0.00 H new ATOM 229 N LYS A 20 5.362 -3.124 -2.200 1.00 0.00 N ATOM 230 CA LYS A 20 4.864 -2.952 -0.841 1.00 0.00 C ATOM 231 C LYS A 20 3.349 -3.117 -0.791 1.00 0.00 C ATOM 232 O LYS A 20 2.606 -2.257 -1.264 1.00 0.00 O ATOM 233 CB LYS A 20 5.256 -1.574 -0.303 1.00 0.00 C ATOM 234 CG LYS A 20 6.657 -1.525 0.282 1.00 0.00 C ATOM 235 CD LYS A 20 6.771 -0.470 1.369 1.00 0.00 C ATOM 236 CE LYS A 20 8.087 -0.585 2.122 1.00 0.00 C ATOM 237 NZ LYS A 20 8.207 0.445 3.191 1.00 0.00 N ATOM 0 H LYS A 20 5.156 -2.345 -2.826 1.00 0.00 H new ATOM 0 HA LYS A 20 5.316 -3.722 -0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.182 -0.844 -1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.541 -1.276 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.915 -2.501 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.375 -1.312 -0.510 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.691 0.522 0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.941 -0.575 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.167 -1.578 2.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.916 -0.480 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.118 0.333 3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.157 1.393 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.431 0.329 3.873 1.00 0.00 H new ATOM 251 N SER A 21 2.897 -4.226 -0.214 1.00 0.00 N ATOM 252 CA SER A 21 1.470 -4.504 -0.104 1.00 0.00 C ATOM 253 C SER A 21 0.915 -3.985 1.219 1.00 0.00 C ATOM 254 O SER A 21 1.635 -3.892 2.213 1.00 0.00 O ATOM 255 CB SER A 21 1.211 -6.007 -0.224 1.00 0.00 C ATOM 256 OG SER A 21 2.175 -6.626 -1.059 1.00 0.00 O ATOM 0 H SER A 21 3.499 -4.947 0.185 1.00 0.00 H new ATOM 0 HA SER A 21 0.961 -3.988 -0.918 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.236 -6.464 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.213 -6.176 -0.628 1.00 0.00 H new ATOM 0 HG SER A 21 1.988 -7.586 -1.118 1.00 0.00 H new ATOM 262 N TYR A 22 -0.369 -3.647 1.222 1.00 0.00 N ATOM 263 CA TYR A 22 -1.022 -3.134 2.421 1.00 0.00 C ATOM 264 C TYR A 22 -2.427 -3.711 2.566 1.00 0.00 C ATOM 265 O TYR A 22 -3.035 -4.146 1.589 1.00 0.00 O ATOM 266 CB TYR A 22 -1.088 -1.607 2.378 1.00 0.00 C ATOM 267 CG TYR A 22 0.270 -0.944 2.310 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.981 -0.891 1.118 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.841 -0.370 3.440 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.221 -0.287 1.052 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.081 0.237 3.383 1.00 0.00 C ATOM 272 CZ TYR A 22 2.767 0.276 2.187 1.00 0.00 C ATOM 273 OH TYR A 22 4.002 0.880 2.125 1.00 0.00 O ATOM 0 H TYR A 22 -0.979 -3.719 0.408 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.432 -3.441 3.284 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.676 -1.301 1.513 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.614 -1.249 3.263 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.557 -1.330 0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.307 -0.399 4.378 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.760 -0.256 0.117 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.511 0.678 4.270 1.00 0.00 H new ATOM 0 HH TYR A 22 4.241 1.227 3.010 1.00 0.00 H new ATOM 283 N ASN A 23 -2.936 -3.709 3.793 1.00 0.00 N ATOM 284 CA ASN A 23 -4.270 -4.232 4.068 1.00 0.00 C ATOM 285 C ASN A 23 -5.344 -3.245 3.622 1.00 0.00 C ATOM 286 O ASN A 23 -6.377 -3.639 3.082 1.00 0.00 O ATOM 287 CB ASN A 23 -4.426 -4.532 5.560 1.00 0.00 C ATOM 288 CG ASN A 23 -3.980 -3.374 6.432 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.798 -3.031 6.471 1.00 0.00 O ATOM 290 ND2 ASN A 23 -4.926 -2.766 7.138 1.00 0.00 N ATOM 0 H ASN A 23 -2.446 -3.351 4.613 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.394 -5.156 3.504 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.469 -4.764 5.774 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.844 -5.419 5.812 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.686 -1.981 7.743 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.893 -3.084 7.075 1.00 0.00 H new ATOM 297 N GLN A 24 -5.091 -1.960 3.850 1.00 0.00 N ATOM 298 CA GLN A 24 -6.036 -0.916 3.472 1.00 0.00 C ATOM 299 C GLN A 24 -5.514 -0.114 2.284 1.00 0.00 C ATOM 300 O GLN A 24 -4.307 -0.039 2.056 1.00 0.00 O ATOM 301 CB GLN A 24 -6.300 0.016 4.655 1.00 0.00 C ATOM 302 CG GLN A 24 -7.381 -0.489 5.598 1.00 0.00 C ATOM 303 CD GLN A 24 -8.047 0.630 6.374 1.00 0.00 C ATOM 304 OE1 GLN A 24 -7.388 1.571 6.818 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.360 0.534 6.543 1.00 0.00 N ATOM 0 H GLN A 24 -4.239 -1.617 4.295 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.971 -1.395 3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.374 0.150 5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.588 0.997 4.277 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.135 -1.028 5.025 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.944 -1.201 6.298 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.867 -0.263 6.158 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.862 1.257 7.058 1.00 0.00 H new ATOM 314 N ARG A 25 -6.432 0.483 1.531 1.00 0.00 N ATOM 315 CA ARG A 25 -6.064 1.278 0.365 1.00 0.00 C ATOM 316 C ARG A 25 -5.553 2.653 0.785 1.00 0.00 C ATOM 317 O ARG A 25 -4.610 3.183 0.196 1.00 0.00 O ATOM 318 CB ARG A 25 -7.263 1.432 -0.572 1.00 0.00 C ATOM 319 CG ARG A 25 -8.457 2.117 0.073 1.00 0.00 C ATOM 320 CD ARG A 25 -9.674 2.092 -0.838 1.00 0.00 C ATOM 321 NE ARG A 25 -10.695 3.046 -0.415 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.592 2.791 0.531 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.593 1.618 1.149 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.490 3.711 0.861 1.00 0.00 N ATOM 0 H ARG A 25 -7.435 0.431 1.707 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.264 0.757 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.957 2.003 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.567 0.446 -0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.696 1.623 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.201 3.149 0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.367 2.319 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.098 1.088 -0.848 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.721 3.958 -0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.904 0.909 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.283 1.425 1.875 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.492 4.615 0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.178 3.514 1.588 1.00 0.00 H new ATOM 338 N VAL A 26 -6.181 3.226 1.806 1.00 0.00 N ATOM 339 CA VAL A 26 -5.790 4.539 2.305 1.00 0.00 C ATOM 340 C VAL A 26 -4.338 4.540 2.769 1.00 0.00 C ATOM 341 O VAL A 26 -3.721 5.597 2.913 1.00 0.00 O ATOM 342 CB VAL A 26 -6.690 4.987 3.472 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.679 3.950 4.585 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.249 6.346 3.994 1.00 0.00 C ATOM 0 H VAL A 26 -6.963 2.802 2.304 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.905 5.239 1.478 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.712 5.079 3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.320 4.284 5.400 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.047 2.999 4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.661 3.822 4.953 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.896 6.647 4.818 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.219 6.284 4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.316 7.082 3.193 1.00 0.00 H new ATOM 354 N HIS A 27 -3.796 3.349 3.002 1.00 0.00 N ATOM 355 CA HIS A 27 -2.414 3.212 3.449 1.00 0.00 C ATOM 356 C HIS A 27 -1.483 2.965 2.266 1.00 0.00 C ATOM 357 O HIS A 27 -0.298 3.299 2.314 1.00 0.00 O ATOM 358 CB HIS A 27 -2.292 2.069 4.456 1.00 0.00 C ATOM 359 CG HIS A 27 -2.736 2.439 5.838 1.00 0.00 C ATOM 360 ND1 HIS A 27 -3.209 1.518 6.749 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.775 3.639 6.464 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.522 2.135 7.874 1.00 0.00 C ATOM 363 NE2 HIS A 27 -3.267 3.423 7.728 1.00 0.00 N ATOM 0 H HIS A 27 -4.292 2.465 2.889 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.120 4.144 3.932 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.885 1.223 4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.254 1.737 4.493 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.475 4.589 6.047 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.919 1.666 8.762 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.412 4.140 8.438 1.00 0.00 H new ATOM 371 N LEU A 28 -2.025 2.377 1.205 1.00 0.00 N ATOM 372 CA LEU A 28 -1.242 2.083 0.009 1.00 0.00 C ATOM 373 C LEU A 28 -1.021 3.344 -0.820 1.00 0.00 C ATOM 374 O LEU A 28 0.103 3.647 -1.223 1.00 0.00 O ATOM 375 CB LEU A 28 -1.946 1.020 -0.836 1.00 0.00 C ATOM 376 CG LEU A 28 -1.351 0.763 -2.221 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.033 0.013 -2.106 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.333 -0.012 -3.088 1.00 0.00 C ATOM 0 H LEU A 28 -3.003 2.094 1.148 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.270 1.703 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.942 0.082 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.988 1.314 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.158 1.725 -2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.375 -0.161 -3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.673 0.605 -1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.201 -0.943 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.893 -0.186 -4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.558 -0.969 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.252 0.563 -3.199 1.00 0.00 H new ATOM 390 N THR A 29 -2.100 4.079 -1.070 1.00 0.00 N ATOM 391 CA THR A 29 -2.025 5.308 -1.849 1.00 0.00 C ATOM 392 C THR A 29 -1.004 6.273 -1.257 1.00 0.00 C ATOM 393 O THR A 29 -0.227 6.891 -1.984 1.00 0.00 O ATOM 394 CB THR A 29 -3.394 6.010 -1.925 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.364 7.035 -2.926 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.766 6.617 -0.581 1.00 0.00 C ATOM 0 H THR A 29 -3.037 3.844 -0.744 1.00 0.00 H new ATOM 0 HA THR A 29 -1.714 5.026 -2.855 1.00 0.00 H new ATOM 0 HB THR A 29 -4.145 5.266 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.238 7.476 -2.969 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.736 7.107 -0.659 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.816 5.831 0.172 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.012 7.349 -0.291 1.00 0.00 H new ATOM 404 N GLN A 30 -1.011 6.395 0.066 1.00 0.00 N ATOM 405 CA GLN A 30 -0.084 7.286 0.755 1.00 0.00 C ATOM 406 C GLN A 30 1.361 6.863 0.510 1.00 0.00 C ATOM 407 O GLN A 30 2.254 7.703 0.396 1.00 0.00 O ATOM 408 CB GLN A 30 -0.377 7.299 2.257 1.00 0.00 C ATOM 409 CG GLN A 30 -1.581 8.145 2.634 1.00 0.00 C ATOM 410 CD GLN A 30 -1.453 9.583 2.170 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.858 9.927 1.059 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.888 10.432 3.020 1.00 0.00 N ATOM 0 H GLN A 30 -1.647 5.889 0.682 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.222 8.291 0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.542 6.276 2.595 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.499 7.673 2.787 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.479 7.706 2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.709 8.127 3.716 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.567 10.104 3.931 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.775 11.412 2.762 1.00 0.00 H new ATOM 421 N HIS A 31 1.584 5.555 0.431 1.00 0.00 N ATOM 422 CA HIS A 31 2.921 5.021 0.199 1.00 0.00 C ATOM 423 C HIS A 31 3.375 5.292 -1.232 1.00 0.00 C ATOM 424 O HIS A 31 4.452 5.844 -1.457 1.00 0.00 O ATOM 425 CB HIS A 31 2.948 3.517 0.478 1.00 0.00 C ATOM 426 CG HIS A 31 4.074 2.802 -0.202 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.397 2.982 0.142 1.00 0.00 N ATOM 428 CD2 HIS A 31 4.069 1.900 -1.211 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.157 2.222 -0.627 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.375 1.555 -1.456 1.00 0.00 N ATOM 0 H HIS A 31 0.857 4.846 0.524 1.00 0.00 H new ATOM 0 HA HIS A 31 3.608 5.523 0.880 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.024 3.357 1.553 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.003 3.079 0.156 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.199 1.522 -1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.234 2.157 -0.585 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.690 0.891 -2.163 1.00 0.00 H new ATOM 438 N GLN A 32 2.546 4.901 -2.194 1.00 0.00 N ATOM 439 CA GLN A 32 2.864 5.101 -3.603 1.00 0.00 C ATOM 440 C GLN A 32 3.377 6.516 -3.850 1.00 0.00 C ATOM 441 O GLN A 32 4.062 6.775 -4.839 1.00 0.00 O ATOM 442 CB GLN A 32 1.630 4.836 -4.469 1.00 0.00 C ATOM 443 CG GLN A 32 1.122 3.406 -4.381 1.00 0.00 C ATOM 444 CD GLN A 32 -0.184 3.204 -5.123 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.903 4.162 -5.410 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.498 1.953 -5.440 1.00 0.00 N ATOM 0 H GLN A 32 1.650 4.444 -2.024 1.00 0.00 H new ATOM 0 HA GLN A 32 3.649 4.396 -3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.832 5.515 -4.168 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.869 5.065 -5.508 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.875 2.731 -4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.986 3.137 -3.334 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.127 1.189 -5.182 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.364 1.756 -5.941 1.00 0.00 H new ATOM 455 N ARG A 33 3.041 7.428 -2.943 1.00 0.00 N ATOM 456 CA ARG A 33 3.467 8.818 -3.063 1.00 0.00 C ATOM 457 C ARG A 33 4.960 8.904 -3.365 1.00 0.00 C ATOM 458 O ARG A 33 5.380 9.626 -4.270 1.00 0.00 O ATOM 459 CB ARG A 33 3.150 9.583 -1.777 1.00 0.00 C ATOM 460 CG ARG A 33 1.668 9.623 -1.441 1.00 0.00 C ATOM 461 CD ARG A 33 0.969 10.776 -2.143 1.00 0.00 C ATOM 462 NE ARG A 33 1.379 12.072 -1.609 1.00 0.00 N ATOM 463 CZ ARG A 33 0.758 13.212 -1.889 1.00 0.00 C ATOM 464 NH1 ARG A 33 -0.297 13.217 -2.692 1.00 0.00 N ATOM 465 NH2 ARG A 33 1.191 14.351 -1.364 1.00 0.00 N ATOM 0 H ARG A 33 2.476 7.230 -2.118 1.00 0.00 H new ATOM 0 HA ARG A 33 2.920 9.270 -3.890 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.689 9.123 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.520 10.604 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.202 8.682 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.541 9.721 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.189 10.738 -3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.110 10.665 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 33 2.187 12.103 -0.987 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.634 12.343 -3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.772 14.094 -2.905 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.002 14.352 -0.745 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.713 15.226 -1.580 1.00 0.00 H new ATOM 479 N VAL A 34 5.757 8.165 -2.601 1.00 0.00 N ATOM 480 CA VAL A 34 7.203 8.158 -2.786 1.00 0.00 C ATOM 481 C VAL A 34 7.572 7.784 -4.218 1.00 0.00 C ATOM 482 O VAL A 34 8.641 8.147 -4.710 1.00 0.00 O ATOM 483 CB VAL A 34 7.888 7.175 -1.818 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.446 7.438 -0.387 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.592 5.738 -2.221 1.00 0.00 C ATOM 0 H VAL A 34 5.426 7.563 -1.847 1.00 0.00 H new ATOM 0 HA VAL A 34 7.554 9.168 -2.575 1.00 0.00 H new ATOM 0 HB VAL A 34 8.966 7.329 -1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.941 6.734 0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.714 8.456 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.366 7.313 -0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.084 5.057 -1.527 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.516 5.567 -2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.964 5.559 -3.230 1.00 0.00 H new ATOM 495 N HIS A 35 6.679 7.057 -4.882 1.00 0.00 N ATOM 496 CA HIS A 35 6.910 6.635 -6.259 1.00 0.00 C ATOM 497 C HIS A 35 6.376 7.672 -7.242 1.00 0.00 C ATOM 498 O HIS A 35 6.949 7.884 -8.311 1.00 0.00 O ATOM 499 CB HIS A 35 6.248 5.281 -6.518 1.00 0.00 C ATOM 500 CG HIS A 35 6.658 4.218 -5.545 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.959 4.044 -5.125 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.928 3.272 -4.908 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.014 3.036 -4.273 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.794 2.550 -4.124 1.00 0.00 N ATOM 0 H HIS A 35 5.790 6.748 -4.489 1.00 0.00 H new ATOM 0 HA HIS A 35 7.986 6.539 -6.408 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.165 5.401 -6.477 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.494 4.952 -7.528 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.863 3.115 -4.999 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.904 2.671 -3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.537 1.766 -3.524 1.00 0.00 H new