USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 40:sc= 0.085 USER MOD Set 1.2: A 18 CYS SG : rot -24:sc= -0.623 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.698 K(o=-1.2,f=-3.9) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-1.2,f=-1.4) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.35 K(o=-1.9,f=-1.3) USER MOD Set 2.2: A 21 SER OG : rot -140:sc= -0.554 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.022 (180deg=-0.244) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.648 K(o=-0.65,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= -3.19! (180deg=-4.33!) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.593 20.143 -0.411 1.00 0.00 N ATOM 100 CA ASN A 11 -0.151 20.071 -0.212 1.00 0.00 C ATOM 101 C ASN A 11 0.578 19.956 -1.547 1.00 0.00 C ATOM 102 O ASN A 11 0.125 19.283 -2.474 1.00 0.00 O ATOM 103 CB ASN A 11 0.203 18.878 0.679 1.00 0.00 C ATOM 104 CG ASN A 11 -0.698 18.778 1.895 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.278 19.064 3.017 1.00 0.00 O ATOM 106 ND2 ASN A 11 -1.943 18.372 1.678 1.00 0.00 N ATOM 0 HA ASN A 11 0.169 20.990 0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.128 17.959 0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.240 18.966 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.595 18.286 2.458 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.248 18.146 0.731 1.00 0.00 H new ATOM 113 N PRO A 12 1.735 20.627 -1.650 1.00 0.00 N ATOM 114 CA PRO A 12 2.552 20.615 -2.867 1.00 0.00 C ATOM 115 C PRO A 12 3.204 19.259 -3.114 1.00 0.00 C ATOM 116 O PRO A 12 3.748 19.007 -4.190 1.00 0.00 O ATOM 117 CB PRO A 12 3.618 21.678 -2.589 1.00 0.00 C ATOM 118 CG PRO A 12 3.717 21.736 -1.104 1.00 0.00 C ATOM 119 CD PRO A 12 2.335 21.449 -0.585 1.00 0.00 C ATOM 0 HA PRO A 12 1.957 20.811 -3.759 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.573 21.408 -3.039 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.332 22.644 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.433 21.004 -0.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.062 22.716 -0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.365 20.916 0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.770 22.366 -0.418 1.00 0.00 H new ATOM 127 N TYR A 13 3.145 18.388 -2.113 1.00 0.00 N ATOM 128 CA TYR A 13 3.731 17.057 -2.222 1.00 0.00 C ATOM 129 C TYR A 13 2.867 16.021 -1.509 1.00 0.00 C ATOM 130 O TYR A 13 2.682 16.079 -0.293 1.00 0.00 O ATOM 131 CB TYR A 13 5.144 17.050 -1.635 1.00 0.00 C ATOM 132 CG TYR A 13 5.941 18.293 -1.960 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.578 18.433 -3.187 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.056 19.329 -1.041 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.307 19.566 -3.488 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.782 20.467 -1.334 1.00 0.00 C ATOM 137 CZ TYR A 13 7.407 20.580 -2.559 1.00 0.00 C ATOM 138 OH TYR A 13 8.132 21.712 -2.855 1.00 0.00 O ATOM 0 H TYR A 13 2.697 18.580 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 13 3.782 16.795 -3.279 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.078 16.944 -0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.679 16.177 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.501 17.642 -3.918 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.569 19.243 -0.081 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.797 19.658 -4.446 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.860 21.263 -0.609 1.00 0.00 H new ATOM 0 HH TYR A 13 8.101 22.329 -2.094 1.00 0.00 H new ATOM 148 N LYS A 14 2.340 15.073 -2.275 1.00 0.00 N ATOM 149 CA LYS A 14 1.496 14.021 -1.720 1.00 0.00 C ATOM 150 C LYS A 14 2.103 12.645 -1.976 1.00 0.00 C ATOM 151 O LYS A 14 2.282 12.238 -3.124 1.00 0.00 O ATOM 152 CB LYS A 14 0.092 14.092 -2.325 1.00 0.00 C ATOM 153 CG LYS A 14 -0.939 13.274 -1.566 1.00 0.00 C ATOM 154 CD LYS A 14 -0.741 11.784 -1.786 1.00 0.00 C ATOM 155 CE LYS A 14 -1.921 10.981 -1.260 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.149 11.204 -2.072 1.00 0.00 N ATOM 0 H LYS A 14 2.482 15.011 -3.283 1.00 0.00 H new ATOM 0 HA LYS A 14 1.428 14.174 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.231 15.133 -2.352 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.132 13.744 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.870 13.498 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.940 13.560 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.611 11.586 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.172 11.460 -1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.670 9.920 -1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.116 11.257 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.836 10.448 -1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.567 12.124 -1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.903 11.197 -3.082 1.00 0.00 H new ATOM 170 N CYS A 15 2.416 11.931 -0.899 1.00 0.00 N ATOM 171 CA CYS A 15 3.001 10.600 -1.007 1.00 0.00 C ATOM 172 C CYS A 15 2.203 9.732 -1.975 1.00 0.00 C ATOM 173 O CYS A 15 1.010 9.500 -1.778 1.00 0.00 O ATOM 174 CB CYS A 15 3.057 9.932 0.368 1.00 0.00 C ATOM 175 SG CYS A 15 3.801 8.269 0.357 1.00 0.00 S ATOM 0 H CYS A 15 2.274 12.253 0.059 1.00 0.00 H new ATOM 0 HA CYS A 15 4.015 10.706 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.626 10.568 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.045 9.863 0.768 1.00 0.00 H new ATOM 0 HG CYS A 15 4.821 8.255 -0.449 1.00 0.00 H new ATOM 180 N SER A 16 2.870 9.255 -3.021 1.00 0.00 N ATOM 181 CA SER A 16 2.222 8.414 -4.022 1.00 0.00 C ATOM 182 C SER A 16 1.927 7.028 -3.458 1.00 0.00 C ATOM 183 O SER A 16 0.953 6.384 -3.846 1.00 0.00 O ATOM 184 CB SER A 16 3.104 8.295 -5.266 1.00 0.00 C ATOM 185 OG SER A 16 2.852 9.353 -6.174 1.00 0.00 O ATOM 0 H SER A 16 3.858 9.436 -3.198 1.00 0.00 H new ATOM 0 HA SER A 16 1.277 8.882 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.154 8.305 -4.973 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.919 7.339 -5.756 1.00 0.00 H new ATOM 0 HG SER A 16 3.430 9.255 -6.959 1.00 0.00 H new ATOM 191 N GLN A 17 2.777 6.575 -2.542 1.00 0.00 N ATOM 192 CA GLN A 17 2.608 5.265 -1.925 1.00 0.00 C ATOM 193 C GLN A 17 1.288 5.187 -1.165 1.00 0.00 C ATOM 194 O GLN A 17 0.411 4.392 -1.504 1.00 0.00 O ATOM 195 CB GLN A 17 3.774 4.969 -0.979 1.00 0.00 C ATOM 196 CG GLN A 17 5.139 5.158 -1.619 1.00 0.00 C ATOM 197 CD GLN A 17 5.410 4.157 -2.724 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.544 3.356 -3.078 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.617 4.196 -3.277 1.00 0.00 N ATOM 0 H GLN A 17 3.589 7.096 -2.211 1.00 0.00 H new ATOM 0 HA GLN A 17 2.594 4.517 -2.718 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.698 5.619 -0.107 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.689 3.943 -0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.209 6.168 -2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.910 5.067 -0.854 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.305 4.876 -2.953 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.856 3.546 -4.026 1.00 0.00 H new ATOM 208 N CYS A 18 1.154 6.016 -0.135 1.00 0.00 N ATOM 209 CA CYS A 18 -0.058 6.041 0.674 1.00 0.00 C ATOM 210 C CYS A 18 -0.756 7.393 0.566 1.00 0.00 C ATOM 211 O CYS A 18 -0.342 8.257 -0.206 1.00 0.00 O ATOM 212 CB CYS A 18 0.275 5.741 2.137 1.00 0.00 C ATOM 213 SG CYS A 18 1.553 6.829 2.847 1.00 0.00 S ATOM 0 H CYS A 18 1.871 6.680 0.159 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.733 5.273 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.634 5.831 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.608 4.706 2.218 1.00 0.00 H new ATOM 0 HG CYS A 18 2.292 7.310 1.892 1.00 0.00 H new ATOM 218 N GLU A 19 -1.818 7.569 1.347 1.00 0.00 N ATOM 219 CA GLU A 19 -2.574 8.816 1.338 1.00 0.00 C ATOM 220 C GLU A 19 -1.904 9.864 2.222 1.00 0.00 C ATOM 221 O GLU A 19 -2.575 10.623 2.923 1.00 0.00 O ATOM 222 CB GLU A 19 -4.008 8.572 1.814 1.00 0.00 C ATOM 223 CG GLU A 19 -4.113 8.268 3.298 1.00 0.00 C ATOM 224 CD GLU A 19 -5.458 7.679 3.679 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.443 7.932 2.956 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.523 6.964 4.701 1.00 0.00 O ATOM 0 H GLU A 19 -2.174 6.864 1.993 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.597 9.190 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.611 9.451 1.588 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.432 7.741 1.251 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.323 7.572 3.579 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.948 9.184 3.865 1.00 0.00 H new ATOM 233 N LYS A 20 -0.577 9.900 2.185 1.00 0.00 N ATOM 234 CA LYS A 20 0.186 10.854 2.981 1.00 0.00 C ATOM 235 C LYS A 20 0.572 12.072 2.148 1.00 0.00 C ATOM 236 O LYS A 20 0.593 12.014 0.919 1.00 0.00 O ATOM 237 CB LYS A 20 1.444 10.189 3.545 1.00 0.00 C ATOM 238 CG LYS A 20 1.217 9.481 4.869 1.00 0.00 C ATOM 239 CD LYS A 20 1.454 10.411 6.047 1.00 0.00 C ATOM 240 CE LYS A 20 0.340 11.439 6.178 1.00 0.00 C ATOM 241 NZ LYS A 20 0.177 11.903 7.584 1.00 0.00 N ATOM 0 H LYS A 20 -0.007 9.279 1.611 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.444 11.185 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.821 9.470 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.217 10.946 3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.198 9.097 4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.884 8.622 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.522 9.827 6.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.409 10.922 5.923 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.556 12.293 5.536 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.597 11.006 5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.591 12.602 7.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.055 11.092 8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.063 12.339 7.911 1.00 0.00 H new ATOM 255 N SER A 21 0.877 13.174 2.826 1.00 0.00 N ATOM 256 CA SER A 21 1.260 14.407 2.148 1.00 0.00 C ATOM 257 C SER A 21 2.084 15.301 3.070 1.00 0.00 C ATOM 258 O SER A 21 2.023 15.174 4.293 1.00 0.00 O ATOM 259 CB SER A 21 0.016 15.158 1.669 1.00 0.00 C ATOM 260 OG SER A 21 -0.479 16.020 2.678 1.00 0.00 O ATOM 0 H SER A 21 0.866 13.238 3.844 1.00 0.00 H new ATOM 0 HA SER A 21 1.871 14.143 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.258 15.737 0.778 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.757 14.444 1.385 1.00 0.00 H new ATOM 0 HG SER A 21 -1.458 15.988 2.684 1.00 0.00 H new ATOM 266 N PHE A 22 2.854 16.206 2.474 1.00 0.00 N ATOM 267 CA PHE A 22 3.691 17.121 3.240 1.00 0.00 C ATOM 268 C PHE A 22 3.846 18.454 2.514 1.00 0.00 C ATOM 269 O PHE A 22 3.755 18.519 1.288 1.00 0.00 O ATOM 270 CB PHE A 22 5.067 16.500 3.489 1.00 0.00 C ATOM 271 CG PHE A 22 5.004 15.090 4.003 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.553 14.062 3.191 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.397 14.793 5.298 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.493 12.764 3.662 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.340 13.496 5.774 1.00 0.00 C ATOM 276 CZ PHE A 22 4.889 12.481 4.955 1.00 0.00 C ATOM 0 H PHE A 22 2.915 16.325 1.463 1.00 0.00 H new ATOM 0 HA PHE A 22 3.204 17.304 4.198 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.637 16.514 2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.610 17.116 4.206 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.245 14.277 2.179 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.752 15.583 5.943 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.137 11.972 3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.648 13.278 6.786 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.846 11.467 5.324 1.00 0.00 H new ATOM 286 N SER A 23 4.080 19.515 3.279 1.00 0.00 N ATOM 287 CA SER A 23 4.244 20.847 2.710 1.00 0.00 C ATOM 288 C SER A 23 5.623 21.002 2.076 1.00 0.00 C ATOM 289 O SER A 23 5.840 21.879 1.241 1.00 0.00 O ATOM 290 CB SER A 23 4.043 21.914 3.788 1.00 0.00 C ATOM 291 OG SER A 23 2.923 21.611 4.602 1.00 0.00 O ATOM 0 H SER A 23 4.160 19.478 4.295 1.00 0.00 H new ATOM 0 HA SER A 23 3.490 20.978 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.938 21.984 4.406 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.903 22.888 3.319 1.00 0.00 H new ATOM 0 HG SER A 23 2.817 22.307 5.284 1.00 0.00 H new ATOM 297 N GLY A 24 6.553 20.142 2.481 1.00 0.00 N ATOM 298 CA GLY A 24 7.900 20.200 1.944 1.00 0.00 C ATOM 299 C GLY A 24 8.221 19.013 1.057 1.00 0.00 C ATOM 300 O GLY A 24 7.794 17.891 1.329 1.00 0.00 O ATOM 0 H GLY A 24 6.398 19.407 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.021 21.120 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.614 20.239 2.766 1.00 0.00 H new ATOM 304 N LYS A 25 8.975 19.260 -0.009 1.00 0.00 N ATOM 305 CA LYS A 25 9.354 18.203 -0.940 1.00 0.00 C ATOM 306 C LYS A 25 10.149 17.112 -0.231 1.00 0.00 C ATOM 307 O LYS A 25 9.800 15.932 -0.299 1.00 0.00 O ATOM 308 CB LYS A 25 10.178 18.782 -2.092 1.00 0.00 C ATOM 309 CG LYS A 25 10.797 17.724 -2.989 1.00 0.00 C ATOM 310 CD LYS A 25 9.741 17.001 -3.808 1.00 0.00 C ATOM 311 CE LYS A 25 10.280 16.583 -5.168 1.00 0.00 C ATOM 312 NZ LYS A 25 10.892 15.226 -5.128 1.00 0.00 N ATOM 0 H LYS A 25 9.336 20.183 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 25 8.441 17.761 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.540 19.429 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.971 19.408 -1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.521 18.190 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.343 17.003 -2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.398 16.120 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.876 17.650 -3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.471 16.595 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.023 17.307 -5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.861 14.803 -6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.881 15.300 -4.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.363 14.626 -4.464 1.00 0.00 H new ATOM 326 N LEU A 26 11.216 17.512 0.451 1.00 0.00 N ATOM 327 CA LEU A 26 12.060 16.567 1.175 1.00 0.00 C ATOM 328 C LEU A 26 11.218 15.647 2.053 1.00 0.00 C ATOM 329 O LEU A 26 11.181 14.435 1.842 1.00 0.00 O ATOM 330 CB LEU A 26 13.079 17.318 2.034 1.00 0.00 C ATOM 331 CG LEU A 26 14.245 16.488 2.572 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.745 15.441 3.556 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.003 15.829 1.429 1.00 0.00 C ATOM 0 H LEU A 26 11.518 18.484 0.518 1.00 0.00 H new ATOM 0 HA LEU A 26 12.590 15.956 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.486 18.140 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.554 17.762 2.880 1.00 0.00 H new ATOM 0 HG LEU A 26 14.929 17.155 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.588 14.860 3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.247 15.935 4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.040 14.778 3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.829 15.243 1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.330 15.175 0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.394 16.597 0.761 1.00 0.00 H new ATOM 345 N ARG A 27 10.542 16.232 3.036 1.00 0.00 N ATOM 346 CA ARG A 27 9.700 15.464 3.946 1.00 0.00 C ATOM 347 C ARG A 27 9.068 14.275 3.228 1.00 0.00 C ATOM 348 O ARG A 27 9.082 13.152 3.735 1.00 0.00 O ATOM 349 CB ARG A 27 8.606 16.356 4.537 1.00 0.00 C ATOM 350 CG ARG A 27 9.029 17.079 5.805 1.00 0.00 C ATOM 351 CD ARG A 27 9.141 16.122 6.981 1.00 0.00 C ATOM 352 NE ARG A 27 9.046 16.816 8.263 1.00 0.00 N ATOM 353 CZ ARG A 27 9.556 16.343 9.394 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.194 15.181 9.403 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.429 17.033 10.521 1.00 0.00 N ATOM 0 H ARG A 27 10.561 17.235 3.223 1.00 0.00 H new ATOM 0 HA ARG A 27 10.329 15.088 4.753 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.307 17.093 3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.728 15.746 4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.988 17.571 5.642 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.306 17.860 6.038 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.352 15.373 6.915 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.091 15.590 6.926 1.00 0.00 H new ATOM 0 HE ARG A 27 8.561 17.713 8.291 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.294 14.648 8.539 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.585 14.820 10.273 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.939 17.928 10.519 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.821 16.668 11.389 1.00 0.00 H new ATOM 369 N LEU A 28 8.515 14.528 2.047 1.00 0.00 N ATOM 370 CA LEU A 28 7.878 13.479 1.260 1.00 0.00 C ATOM 371 C LEU A 28 8.875 12.380 0.908 1.00 0.00 C ATOM 372 O LEU A 28 8.708 11.225 1.304 1.00 0.00 O ATOM 373 CB LEU A 28 7.278 14.066 -0.019 1.00 0.00 C ATOM 374 CG LEU A 28 7.005 13.074 -1.150 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.666 12.384 -0.942 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.040 13.779 -2.498 1.00 0.00 C ATOM 0 H LEU A 28 8.495 15.451 1.613 1.00 0.00 H new ATOM 0 HA LEU A 28 7.081 13.042 1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.341 14.561 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.953 14.836 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 28 7.788 12.315 -1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.488 11.682 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.677 11.846 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.871 13.130 -0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.844 13.058 -3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.279 14.559 -2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.022 14.226 -2.649 1.00 0.00 H new ATOM 388 N LEU A 29 9.914 12.746 0.166 1.00 0.00 N ATOM 389 CA LEU A 29 10.941 11.792 -0.237 1.00 0.00 C ATOM 390 C LEU A 29 11.354 10.909 0.936 1.00 0.00 C ATOM 391 O LEU A 29 11.183 9.690 0.900 1.00 0.00 O ATOM 392 CB LEU A 29 12.162 12.529 -0.790 1.00 0.00 C ATOM 393 CG LEU A 29 11.986 13.187 -2.159 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.948 12.439 -2.981 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.592 14.648 -2.002 1.00 0.00 C ATOM 0 H LEU A 29 10.068 13.697 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 29 10.524 11.156 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.452 13.298 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.990 11.823 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 29 12.939 13.143 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.836 12.922 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.271 11.408 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.992 12.451 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.471 15.100 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.652 14.714 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.370 15.178 -1.453 1.00 0.00 H new ATOM 407 N VAL A 30 11.897 11.532 1.976 1.00 0.00 N ATOM 408 CA VAL A 30 12.332 10.804 3.162 1.00 0.00 C ATOM 409 C VAL A 30 11.231 9.883 3.676 1.00 0.00 C ATOM 410 O VAL A 30 11.505 8.822 4.237 1.00 0.00 O ATOM 411 CB VAL A 30 12.750 11.766 4.290 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.676 12.818 4.519 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.033 10.994 5.570 1.00 0.00 C ATOM 0 H VAL A 30 12.046 12.540 2.022 1.00 0.00 H new ATOM 0 HA VAL A 30 13.194 10.206 2.867 1.00 0.00 H new ATOM 0 HB VAL A 30 13.666 12.275 3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.988 13.489 5.319 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.526 13.390 3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.742 12.330 4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.327 11.689 6.357 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.136 10.457 5.877 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.840 10.282 5.395 1.00 0.00 H new ATOM 423 N HIS A 31 9.982 10.296 3.481 1.00 0.00 N ATOM 424 CA HIS A 31 8.838 9.508 3.924 1.00 0.00 C ATOM 425 C HIS A 31 8.536 8.386 2.935 1.00 0.00 C ATOM 426 O HIS A 31 8.032 7.330 3.316 1.00 0.00 O ATOM 427 CB HIS A 31 7.609 10.403 4.089 1.00 0.00 C ATOM 428 CG HIS A 31 6.320 9.643 4.161 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.758 9.225 5.349 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.481 9.228 3.183 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.631 8.584 5.098 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.440 8.572 3.792 1.00 0.00 N ATOM 0 H HIS A 31 9.737 11.172 3.019 1.00 0.00 H new ATOM 0 HA HIS A 31 9.086 9.062 4.887 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.722 10.998 4.996 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.563 11.101 3.253 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.607 9.384 2.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.977 8.144 5.836 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.647 8.145 3.313 1.00 0.00 H new ATOM 440 N GLN A 32 8.846 8.624 1.665 1.00 0.00 N ATOM 441 CA GLN A 32 8.606 7.633 0.622 1.00 0.00 C ATOM 442 C GLN A 32 9.595 6.477 0.732 1.00 0.00 C ATOM 443 O GLN A 32 9.333 5.376 0.247 1.00 0.00 O ATOM 444 CB GLN A 32 8.712 8.280 -0.760 1.00 0.00 C ATOM 445 CG GLN A 32 7.710 9.401 -0.985 1.00 0.00 C ATOM 446 CD GLN A 32 7.347 9.575 -2.446 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.221 9.292 -2.856 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.301 10.043 -3.242 1.00 0.00 N ATOM 0 H GLN A 32 9.264 9.493 1.333 1.00 0.00 H new ATOM 0 HA GLN A 32 7.598 7.239 0.755 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.720 8.673 -0.892 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.566 7.515 -1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.806 9.195 -0.412 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.124 10.335 -0.604 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.221 10.265 -2.860 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.114 10.181 -4.235 1.00 0.00 H new ATOM 457 N ARG A 33 10.731 6.734 1.371 1.00 0.00 N ATOM 458 CA ARG A 33 11.759 5.715 1.543 1.00 0.00 C ATOM 459 C ARG A 33 11.232 4.545 2.369 1.00 0.00 C ATOM 460 O ARG A 33 11.614 3.396 2.149 1.00 0.00 O ATOM 461 CB ARG A 33 12.994 6.315 2.219 1.00 0.00 C ATOM 462 CG ARG A 33 12.939 6.271 3.737 1.00 0.00 C ATOM 463 CD ARG A 33 14.051 7.101 4.359 1.00 0.00 C ATOM 464 NE ARG A 33 15.373 6.557 4.059 1.00 0.00 N ATOM 465 CZ ARG A 33 16.445 6.774 4.813 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.352 7.520 5.905 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.614 6.245 4.475 1.00 0.00 N ATOM 0 H ARG A 33 10.963 7.640 1.778 1.00 0.00 H new ATOM 0 HA ARG A 33 12.037 5.345 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.880 5.778 1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.107 7.350 1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.972 6.642 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.022 5.238 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.988 8.125 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.912 7.142 5.439 1.00 0.00 H new ATOM 0 HE ARG A 33 15.479 5.979 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.456 7.929 6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.177 7.685 6.482 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.690 5.671 3.635 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.436 6.412 5.055 1.00 0.00 H new