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 30:sc= 0.233 USER MOD Set 1.2: A 18 CYS SG : rot -27:sc= -1.17 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.66! C(o=-5.6!,f=-8.7!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.00328 K(o=-5.6,f=-6.2) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.0539 X(o=-0.12,f=-0.06) USER MOD Set 2.2: A 21 SER OG : rot -140:sc= -0.062 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 125:sc= -0.0338 (180deg=-0.348) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.325 K(o=-0.32,f=-2.1) 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+ -177:sc= -1.34 (180deg=-1.42) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.750 20.165 -0.572 1.00 0.00 N ATOM 100 CA ASN A 11 -0.322 20.120 -0.282 1.00 0.00 C ATOM 101 C ASN A 11 0.493 20.062 -1.571 1.00 0.00 C ATOM 102 O ASN A 11 0.073 19.487 -2.575 1.00 0.00 O ATOM 103 CB ASN A 11 0.004 18.910 0.596 1.00 0.00 C ATOM 104 CG ASN A 11 -0.737 18.940 1.918 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.264 19.523 2.894 1.00 0.00 O ATOM 106 ND2 ASN A 11 -1.905 18.309 1.956 1.00 0.00 N ATOM 0 HA ASN A 11 -0.057 21.031 0.254 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.251 17.996 0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.077 18.880 0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.449 18.294 2.819 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.258 17.839 1.122 1.00 0.00 H new ATOM 113 N PRO A 12 1.688 20.671 -1.543 1.00 0.00 N ATOM 114 CA PRO A 12 2.588 20.702 -2.700 1.00 0.00 C ATOM 115 C PRO A 12 3.184 19.332 -3.007 1.00 0.00 C ATOM 116 O PRO A 12 3.601 19.065 -4.135 1.00 0.00 O ATOM 117 CB PRO A 12 3.685 21.678 -2.270 1.00 0.00 C ATOM 118 CG PRO A 12 3.681 21.622 -0.782 1.00 0.00 C ATOM 119 CD PRO A 12 2.253 21.377 -0.381 1.00 0.00 C ATOM 0 HA PRO A 12 2.070 20.997 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.654 21.387 -2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.480 22.687 -2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.330 20.825 -0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.052 22.554 -0.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.188 20.775 0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.726 22.310 -0.183 1.00 0.00 H new ATOM 127 N TYR A 13 3.221 18.469 -1.999 1.00 0.00 N ATOM 128 CA TYR A 13 3.768 17.127 -2.161 1.00 0.00 C ATOM 129 C TYR A 13 2.885 16.092 -1.471 1.00 0.00 C ATOM 130 O TYR A 13 2.624 16.181 -0.271 1.00 0.00 O ATOM 131 CB TYR A 13 5.188 17.061 -1.596 1.00 0.00 C ATOM 132 CG TYR A 13 6.016 18.291 -1.892 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.721 18.407 -3.083 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.091 19.337 -0.981 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.479 19.529 -3.358 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.845 20.464 -1.248 1.00 0.00 C ATOM 137 CZ TYR A 13 7.538 20.555 -2.437 1.00 0.00 C ATOM 138 OH TYR A 13 8.291 21.674 -2.708 1.00 0.00 O ATOM 0 H TYR A 13 2.879 18.674 -1.060 1.00 0.00 H new ATOM 0 HA TYR A 13 3.797 16.900 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.134 16.921 -0.516 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.693 16.186 -2.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.676 17.606 -3.807 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.551 19.268 -0.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.022 19.603 -4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.891 21.269 -0.530 1.00 0.00 H new ATOM 0 HH TYR A 13 8.225 22.302 -1.958 1.00 0.00 H new ATOM 148 N LYS A 14 2.428 15.108 -2.238 1.00 0.00 N ATOM 149 CA LYS A 14 1.575 14.053 -1.703 1.00 0.00 C ATOM 150 C LYS A 14 2.158 12.676 -2.007 1.00 0.00 C ATOM 151 O LYS A 14 2.329 12.306 -3.169 1.00 0.00 O ATOM 152 CB LYS A 14 0.166 14.162 -2.289 1.00 0.00 C ATOM 153 CG LYS A 14 -0.878 13.381 -1.510 1.00 0.00 C ATOM 154 CD LYS A 14 -0.754 11.886 -1.754 1.00 0.00 C ATOM 155 CE LYS A 14 -1.935 11.126 -1.172 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.212 11.476 -1.854 1.00 0.00 N ATOM 0 H LYS A 14 2.634 15.019 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 14 1.523 14.176 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.126 15.212 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.181 13.805 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.768 13.587 -0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.874 13.716 -1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.690 11.695 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.171 11.519 -1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.757 10.054 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.020 11.346 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.666 10.609 -2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.847 11.950 -1.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.016 12.113 -2.652 1.00 0.00 H new ATOM 170 N CYS A 15 2.461 11.922 -0.956 1.00 0.00 N ATOM 171 CA CYS A 15 3.024 10.586 -1.109 1.00 0.00 C ATOM 172 C CYS A 15 2.213 9.766 -2.108 1.00 0.00 C ATOM 173 O CYS A 15 1.013 9.559 -1.928 1.00 0.00 O ATOM 174 CB CYS A 15 3.065 9.869 0.242 1.00 0.00 C ATOM 175 SG CYS A 15 3.846 8.224 0.187 1.00 0.00 S ATOM 0 H CYS A 15 2.326 12.214 0.012 1.00 0.00 H new ATOM 0 HA CYS A 15 4.040 10.688 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.604 10.492 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.047 9.764 0.617 1.00 0.00 H new ATOM 0 HG CYS A 15 4.747 8.203 -0.750 1.00 0.00 H new ATOM 180 N SER A 16 2.878 9.301 -3.161 1.00 0.00 N ATOM 181 CA SER A 16 2.219 8.506 -4.191 1.00 0.00 C ATOM 182 C SER A 16 1.913 7.101 -3.680 1.00 0.00 C ATOM 183 O SER A 16 1.009 6.432 -4.180 1.00 0.00 O ATOM 184 CB SER A 16 3.095 8.426 -5.442 1.00 0.00 C ATOM 185 OG SER A 16 2.826 9.503 -6.323 1.00 0.00 O ATOM 0 H SER A 16 3.872 9.461 -3.323 1.00 0.00 H new ATOM 0 HA SER A 16 1.278 8.994 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.146 8.441 -5.155 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.918 7.480 -5.954 1.00 0.00 H new ATOM 0 HG SER A 16 3.400 9.430 -7.114 1.00 0.00 H new ATOM 191 N GLN A 17 2.672 6.663 -2.682 1.00 0.00 N ATOM 192 CA GLN A 17 2.483 5.338 -2.103 1.00 0.00 C ATOM 193 C GLN A 17 1.189 5.275 -1.298 1.00 0.00 C ATOM 194 O GLN A 17 0.287 4.499 -1.612 1.00 0.00 O ATOM 195 CB GLN A 17 3.671 4.973 -1.211 1.00 0.00 C ATOM 196 CG GLN A 17 5.020 5.169 -1.885 1.00 0.00 C ATOM 197 CD GLN A 17 5.178 4.324 -3.133 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.487 4.534 -4.131 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.090 3.360 -3.084 1.00 0.00 N ATOM 0 H GLN A 17 3.424 7.206 -2.257 1.00 0.00 H new ATOM 0 HA GLN A 17 2.417 4.619 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.635 5.579 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.576 3.932 -0.902 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.142 6.220 -2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.813 4.921 -1.180 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.640 3.221 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.240 2.758 -3.894 1.00 0.00 H new ATOM 208 N CYS A 18 1.106 6.097 -0.257 1.00 0.00 N ATOM 209 CA CYS A 18 -0.076 6.135 0.595 1.00 0.00 C ATOM 210 C CYS A 18 -0.739 7.509 0.544 1.00 0.00 C ATOM 211 O CYS A 18 -0.328 8.379 -0.223 1.00 0.00 O ATOM 212 CB CYS A 18 0.298 5.790 2.038 1.00 0.00 C ATOM 213 SG CYS A 18 1.593 6.858 2.746 1.00 0.00 S ATOM 0 H CYS A 18 1.844 6.746 0.017 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.785 5.395 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.595 5.859 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.635 4.754 2.077 1.00 0.00 H new ATOM 0 HG CYS A 18 2.342 7.323 1.791 1.00 0.00 H new ATOM 218 N GLU A 19 -1.766 7.695 1.367 1.00 0.00 N ATOM 219 CA GLU A 19 -2.486 8.962 1.416 1.00 0.00 C ATOM 220 C GLU A 19 -1.751 9.972 2.292 1.00 0.00 C ATOM 221 O GLU A 19 -2.370 10.722 3.048 1.00 0.00 O ATOM 222 CB GLU A 19 -3.906 8.748 1.945 1.00 0.00 C ATOM 223 CG GLU A 19 -3.957 8.385 3.420 1.00 0.00 C ATOM 224 CD GLU A 19 -5.309 7.842 3.840 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.684 6.750 3.364 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.992 8.509 4.645 1.00 0.00 O ATOM 0 H GLU A 19 -2.118 6.985 2.009 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.541 9.359 0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.486 9.656 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.384 7.957 1.368 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.189 7.642 3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.723 9.267 4.016 1.00 0.00 H new ATOM 233 N LYS A 20 -0.427 9.985 2.186 1.00 0.00 N ATOM 234 CA LYS A 20 0.395 10.902 2.967 1.00 0.00 C ATOM 235 C LYS A 20 0.732 12.152 2.161 1.00 0.00 C ATOM 236 O LYS A 20 0.697 12.137 0.930 1.00 0.00 O ATOM 237 CB LYS A 20 1.683 10.209 3.416 1.00 0.00 C ATOM 238 CG LYS A 20 1.537 9.436 4.715 1.00 0.00 C ATOM 239 CD LYS A 20 1.835 10.310 5.921 1.00 0.00 C ATOM 240 CE LYS A 20 0.729 11.327 6.160 1.00 0.00 C ATOM 241 NZ LYS A 20 0.664 11.751 7.586 1.00 0.00 N ATOM 0 H LYS A 20 0.101 9.370 1.566 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.175 11.201 3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.011 9.527 2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.466 10.958 3.535 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.524 9.041 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.213 8.581 4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.952 9.684 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.782 10.829 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.896 12.200 5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.229 10.898 5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.102 12.444 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.480 10.922 8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.569 12.183 7.861 1.00 0.00 H new ATOM 255 N SER A 21 1.060 13.233 2.862 1.00 0.00 N ATOM 256 CA SER A 21 1.401 14.492 2.210 1.00 0.00 C ATOM 257 C SER A 21 2.278 15.352 3.116 1.00 0.00 C ATOM 258 O SER A 21 2.351 15.127 4.324 1.00 0.00 O ATOM 259 CB SER A 21 0.131 15.258 1.835 1.00 0.00 C ATOM 260 OG SER A 21 -0.298 16.088 2.901 1.00 0.00 O ATOM 0 H SER A 21 1.097 13.262 3.881 1.00 0.00 H new ATOM 0 HA SER A 21 1.959 14.263 1.302 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.317 15.865 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.660 14.553 1.578 1.00 0.00 H new ATOM 0 HG SER A 21 -1.275 16.056 2.968 1.00 0.00 H new ATOM 266 N PHE A 22 2.942 16.338 2.523 1.00 0.00 N ATOM 267 CA PHE A 22 3.815 17.232 3.274 1.00 0.00 C ATOM 268 C PHE A 22 3.915 18.594 2.593 1.00 0.00 C ATOM 269 O PHE A 22 3.672 18.720 1.393 1.00 0.00 O ATOM 270 CB PHE A 22 5.209 16.617 3.417 1.00 0.00 C ATOM 271 CG PHE A 22 5.191 15.202 3.918 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.759 14.169 3.101 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.606 14.903 5.206 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.741 12.866 3.560 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.590 13.601 5.670 1.00 0.00 C ATOM 276 CZ PHE A 22 5.158 12.581 4.846 1.00 0.00 C ATOM 0 H PHE A 22 2.892 16.538 1.524 1.00 0.00 H new ATOM 0 HA PHE A 22 3.384 17.372 4.265 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.711 16.645 2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.799 17.228 4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.433 14.385 2.094 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.946 15.697 5.855 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.401 12.070 2.914 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.915 13.382 6.676 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.146 11.563 5.206 1.00 0.00 H new ATOM 286 N SER A 23 4.275 19.612 3.369 1.00 0.00 N ATOM 287 CA SER A 23 4.403 20.966 2.842 1.00 0.00 C ATOM 288 C SER A 23 5.722 21.136 2.095 1.00 0.00 C ATOM 289 O SER A 23 5.869 22.035 1.269 1.00 0.00 O ATOM 290 CB SER A 23 4.312 21.988 3.977 1.00 0.00 C ATOM 291 OG SER A 23 5.553 22.114 4.650 1.00 0.00 O ATOM 0 H SER A 23 4.483 19.525 4.364 1.00 0.00 H new ATOM 0 HA SER A 23 3.585 21.136 2.142 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.012 22.956 3.576 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.540 21.683 4.684 1.00 0.00 H new ATOM 0 HG SER A 23 5.469 22.774 5.370 1.00 0.00 H new ATOM 297 N GLY A 24 6.680 20.263 2.392 1.00 0.00 N ATOM 298 CA GLY A 24 7.975 20.332 1.741 1.00 0.00 C ATOM 299 C GLY A 24 8.252 19.122 0.870 1.00 0.00 C ATOM 300 O GLY A 24 7.645 18.066 1.050 1.00 0.00 O ATOM 0 H GLY A 24 6.582 19.509 3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.024 21.234 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.755 20.417 2.498 1.00 0.00 H new ATOM 304 N LYS A 25 9.169 19.276 -0.079 1.00 0.00 N ATOM 305 CA LYS A 25 9.526 18.188 -0.982 1.00 0.00 C ATOM 306 C LYS A 25 10.242 17.070 -0.231 1.00 0.00 C ATOM 307 O LYS A 25 9.765 15.936 -0.182 1.00 0.00 O ATOM 308 CB LYS A 25 10.414 18.708 -2.114 1.00 0.00 C ATOM 309 CG LYS A 25 11.148 17.610 -2.864 1.00 0.00 C ATOM 310 CD LYS A 25 10.246 16.929 -3.880 1.00 0.00 C ATOM 311 CE LYS A 25 10.434 17.513 -5.272 1.00 0.00 C ATOM 312 NZ LYS A 25 10.629 18.989 -5.232 1.00 0.00 N ATOM 0 H LYS A 25 9.679 20.144 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 25 8.607 17.785 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.800 19.269 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.143 19.405 -1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.015 18.032 -3.372 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.522 16.871 -2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.461 15.861 -3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.205 17.039 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.296 17.046 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.564 17.278 -5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.703 19.356 -6.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.819 19.433 -4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.502 19.210 -4.711 1.00 0.00 H new ATOM 326 N LEU A 26 11.389 17.397 0.354 1.00 0.00 N ATOM 327 CA LEU A 26 12.172 16.421 1.104 1.00 0.00 C ATOM 328 C LEU A 26 11.272 15.573 1.998 1.00 0.00 C ATOM 329 O LEU A 26 11.176 14.358 1.825 1.00 0.00 O ATOM 330 CB LEU A 26 13.230 17.128 1.951 1.00 0.00 C ATOM 331 CG LEU A 26 14.368 16.251 2.474 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.847 15.258 3.502 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.052 15.523 1.326 1.00 0.00 C ATOM 0 H LEU A 26 11.798 18.331 0.323 1.00 0.00 H new ATOM 0 HA LEU A 26 12.668 15.764 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.662 17.934 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.734 17.591 2.804 1.00 0.00 H new ATOM 0 HG LEU A 26 15.103 16.894 2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.671 14.642 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.404 15.799 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.092 14.620 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.859 14.904 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.327 14.892 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.460 16.251 0.625 1.00 0.00 H new ATOM 345 N ARG A 27 10.613 16.223 2.952 1.00 0.00 N ATOM 346 CA ARG A 27 9.720 15.529 3.872 1.00 0.00 C ATOM 347 C ARG A 27 9.052 14.340 3.188 1.00 0.00 C ATOM 348 O ARG A 27 9.020 13.235 3.732 1.00 0.00 O ATOM 349 CB ARG A 27 8.655 16.490 4.404 1.00 0.00 C ATOM 350 CG ARG A 27 9.055 17.191 5.691 1.00 0.00 C ATOM 351 CD ARG A 27 9.030 16.238 6.876 1.00 0.00 C ATOM 352 NE ARG A 27 9.114 16.947 8.150 1.00 0.00 N ATOM 353 CZ ARG A 27 8.083 17.561 8.719 1.00 0.00 C ATOM 354 NH1 ARG A 27 6.895 17.554 8.130 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.239 18.185 9.880 1.00 0.00 N ATOM 0 H ARG A 27 10.681 17.229 3.108 1.00 0.00 H new ATOM 0 HA ARG A 27 10.315 15.158 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.442 17.240 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.731 15.937 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.055 17.611 5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.378 18.024 5.878 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.113 15.649 6.848 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.861 15.537 6.795 1.00 0.00 H new ATOM 0 HE ARG A 27 10.014 16.972 8.629 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.771 17.076 7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.105 18.026 8.570 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.151 18.193 10.336 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.447 18.656 10.316 1.00 0.00 H new ATOM 369 N LEU A 28 8.520 14.573 1.994 1.00 0.00 N ATOM 370 CA LEU A 28 7.852 13.521 1.235 1.00 0.00 C ATOM 371 C LEU A 28 8.818 12.386 0.911 1.00 0.00 C ATOM 372 O LEU A 28 8.625 11.249 1.345 1.00 0.00 O ATOM 373 CB LEU A 28 7.265 14.091 -0.057 1.00 0.00 C ATOM 374 CG LEU A 28 6.949 13.076 -1.156 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.598 12.423 -0.907 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.976 13.743 -2.523 1.00 0.00 C ATOM 0 H LEU A 28 8.538 15.481 1.530 1.00 0.00 H new ATOM 0 HA LEU A 28 7.044 13.122 1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.348 14.627 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.965 14.824 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 28 7.714 12.300 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.390 11.704 -1.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.614 11.910 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.821 13.187 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.749 13.005 -3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.233 14.540 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.966 14.163 -2.704 1.00 0.00 H new ATOM 388 N LEU A 29 9.859 12.702 0.148 1.00 0.00 N ATOM 389 CA LEU A 29 10.858 11.709 -0.233 1.00 0.00 C ATOM 390 C LEU A 29 11.261 10.855 0.965 1.00 0.00 C ATOM 391 O LEU A 29 11.013 9.649 0.993 1.00 0.00 O ATOM 392 CB LEU A 29 12.091 12.397 -0.821 1.00 0.00 C ATOM 393 CG LEU A 29 11.917 13.013 -2.209 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.892 12.231 -3.016 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.507 14.475 -2.096 1.00 0.00 C ATOM 0 H LEU A 29 10.033 13.638 -0.219 1.00 0.00 H new ATOM 0 HA LEU A 29 10.418 11.058 -0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.407 13.182 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.901 11.669 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 29 12.873 12.963 -2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.782 12.684 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.226 11.199 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.932 12.248 -2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.388 14.898 -3.094 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.563 14.547 -1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.276 15.028 -1.557 1.00 0.00 H new ATOM 407 N VAL A 30 11.882 11.489 1.955 1.00 0.00 N ATOM 408 CA VAL A 30 12.316 10.788 3.158 1.00 0.00 C ATOM 409 C VAL A 30 11.210 9.889 3.700 1.00 0.00 C ATOM 410 O VAL A 30 11.479 8.839 4.284 1.00 0.00 O ATOM 411 CB VAL A 30 12.746 11.776 4.259 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.675 12.835 4.474 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.041 11.035 5.554 1.00 0.00 C ATOM 0 H VAL A 30 12.096 12.486 1.948 1.00 0.00 H new ATOM 0 HA VAL A 30 13.172 10.175 2.876 1.00 0.00 H new ATOM 0 HB VAL A 30 13.659 12.277 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.996 13.524 5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.517 13.386 3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.744 12.355 4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.343 11.748 6.321 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.146 10.506 5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.845 10.318 5.388 1.00 0.00 H new ATOM 423 N HIS A 31 9.964 10.309 3.503 1.00 0.00 N ATOM 424 CA HIS A 31 8.816 9.541 3.971 1.00 0.00 C ATOM 425 C HIS A 31 8.496 8.400 3.010 1.00 0.00 C ATOM 426 O HIS A 31 8.026 7.341 3.424 1.00 0.00 O ATOM 427 CB HIS A 31 7.597 10.450 4.126 1.00 0.00 C ATOM 428 CG HIS A 31 6.298 9.706 4.180 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.710 9.303 5.361 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.472 9.294 3.190 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.580 8.673 5.094 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.412 8.655 3.784 1.00 0.00 N ATOM 0 H HIS A 31 9.724 11.176 3.023 1.00 0.00 H new ATOM 0 HA HIS A 31 9.068 9.114 4.942 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.707 11.039 5.036 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.570 11.152 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.619 9.441 2.130 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.908 8.245 5.823 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.623 8.235 3.293 1.00 0.00 H new ATOM 440 N GLN A 32 8.754 8.626 1.725 1.00 0.00 N ATOM 441 CA GLN A 32 8.492 7.618 0.705 1.00 0.00 C ATOM 442 C GLN A 32 9.461 6.447 0.835 1.00 0.00 C ATOM 443 O GLN A 32 9.189 5.347 0.355 1.00 0.00 O ATOM 444 CB GLN A 32 8.601 8.233 -0.691 1.00 0.00 C ATOM 445 CG GLN A 32 7.611 9.361 -0.937 1.00 0.00 C ATOM 446 CD GLN A 32 7.339 9.587 -2.411 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.193 9.534 -2.859 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.395 9.840 -3.176 1.00 0.00 N ATOM 0 H GLN A 32 9.144 9.498 1.367 1.00 0.00 H new ATOM 0 HA GLN A 32 7.478 7.245 0.851 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.613 8.611 -0.835 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.443 7.453 -1.436 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.674 9.134 -0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.997 10.281 -0.497 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.327 9.875 -2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.274 10.000 -4.176 1.00 0.00 H new ATOM 457 N ARG A 33 10.594 6.693 1.486 1.00 0.00 N ATOM 458 CA ARG A 33 11.604 5.660 1.677 1.00 0.00 C ATOM 459 C ARG A 33 11.052 4.505 2.508 1.00 0.00 C ATOM 460 O ARG A 33 11.404 3.347 2.290 1.00 0.00 O ATOM 461 CB ARG A 33 12.842 6.247 2.359 1.00 0.00 C ATOM 462 CG ARG A 33 12.747 6.271 3.876 1.00 0.00 C ATOM 463 CD ARG A 33 13.831 7.144 4.488 1.00 0.00 C ATOM 464 NE ARG A 33 15.168 6.609 4.241 1.00 0.00 N ATOM 465 CZ ARG A 33 16.235 6.938 4.960 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.123 7.794 5.966 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.418 6.409 4.675 1.00 0.00 N ATOM 0 H ARG A 33 10.835 7.598 1.890 1.00 0.00 H new ATOM 0 HA ARG A 33 11.885 5.277 0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.717 5.666 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.999 7.263 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.767 6.643 4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.834 5.256 4.263 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.761 8.151 4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.666 7.227 5.562 1.00 0.00 H new ATOM 0 HE ARG A 33 15.288 5.947 3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.215 8.202 6.190 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.944 8.045 6.516 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.509 5.749 3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.237 6.663 5.228 1.00 0.00 H new