USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 152:sc= 0.91 USER MOD Set 1.2: A 18 CYS SG : rot -109:sc= -1.2 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.65 K(o=-2.9,f=-6.3) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -3.88! (180deg=-4.51!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.126 (180deg=-0.842) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.035) USER MOD Single : A 29 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.128 13.294 1.465 1.00 0.00 N ATOM 107 CA LYS A 11 -1.741 11.992 1.995 1.00 0.00 C ATOM 108 C LYS A 11 -0.908 11.217 0.978 1.00 0.00 C ATOM 109 O LYS A 11 -1.164 11.252 -0.226 1.00 0.00 O ATOM 110 CB LYS A 11 -2.983 11.183 2.374 1.00 0.00 C ATOM 111 CG LYS A 11 -4.074 11.211 1.317 1.00 0.00 C ATOM 112 CD LYS A 11 -4.940 9.964 1.375 1.00 0.00 C ATOM 113 CE LYS A 11 -4.377 8.854 0.501 1.00 0.00 C ATOM 114 NZ LYS A 11 -3.271 8.121 1.177 1.00 0.00 N ATOM 0 HA LYS A 11 -1.135 12.156 2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.691 10.149 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.386 11.569 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.697 12.094 1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.622 11.295 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.011 9.617 2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.952 10.207 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.173 8.155 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.013 9.278 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.052 7.255 0.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.426 8.726 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.561 7.869 2.143 1.00 0.00 H new ATOM 128 N PRO A 12 0.112 10.499 1.472 1.00 0.00 N ATOM 129 CA PRO A 12 1.002 9.701 0.623 1.00 0.00 C ATOM 130 C PRO A 12 0.301 8.482 0.034 1.00 0.00 C ATOM 131 O PRO A 12 -0.292 8.554 -1.043 1.00 0.00 O ATOM 132 CB PRO A 12 2.112 9.267 1.583 1.00 0.00 C ATOM 133 CG PRO A 12 1.479 9.293 2.931 1.00 0.00 C ATOM 134 CD PRO A 12 0.475 10.412 2.896 1.00 0.00 C ATOM 0 HA PRO A 12 1.360 10.266 -0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.480 8.271 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.965 9.943 1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.995 8.342 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.224 9.461 3.709 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.392 10.194 3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.902 11.347 3.260 1.00 0.00 H new ATOM 142 N TYR A 13 0.372 7.363 0.746 1.00 0.00 N ATOM 143 CA TYR A 13 -0.255 6.127 0.292 1.00 0.00 C ATOM 144 C TYR A 13 -1.402 5.726 1.215 1.00 0.00 C ATOM 145 O TYR A 13 -1.720 6.435 2.169 1.00 0.00 O ATOM 146 CB TYR A 13 0.779 5.001 0.227 1.00 0.00 C ATOM 147 CG TYR A 13 1.764 5.148 -0.910 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.757 6.119 -0.874 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.703 4.316 -2.022 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.659 6.258 -1.911 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.601 4.447 -3.063 1.00 0.00 C ATOM 152 CZ TYR A 13 3.577 5.420 -3.003 1.00 0.00 C ATOM 153 OH TYR A 13 4.475 5.554 -4.037 1.00 0.00 O ATOM 0 H TYR A 13 0.857 7.286 1.640 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.659 6.300 -0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.327 4.967 1.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.260 4.048 0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.825 6.777 -0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.940 3.554 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.424 7.019 -1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.539 3.791 -3.919 1.00 0.00 H new ATOM 0 HH TYR A 13 4.281 4.887 -4.728 1.00 0.00 H new ATOM 163 N GLU A 14 -2.017 4.585 0.922 1.00 0.00 N ATOM 164 CA GLU A 14 -3.129 4.090 1.725 1.00 0.00 C ATOM 165 C GLU A 14 -3.220 2.569 1.650 1.00 0.00 C ATOM 166 O GLU A 14 -3.232 1.989 0.564 1.00 0.00 O ATOM 167 CB GLU A 14 -4.445 4.714 1.255 1.00 0.00 C ATOM 168 CG GLU A 14 -5.661 4.217 2.017 1.00 0.00 C ATOM 169 CD GLU A 14 -6.926 4.247 1.181 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.437 5.355 0.917 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.404 3.161 0.790 1.00 0.00 O ATOM 0 H GLU A 14 -1.765 3.987 0.136 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.950 4.376 2.762 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.381 5.797 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.580 4.501 0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.480 3.198 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.803 4.830 2.907 1.00 0.00 H new ATOM 178 N CYS A 15 -3.283 1.928 2.812 1.00 0.00 N ATOM 179 CA CYS A 15 -3.372 0.474 2.880 1.00 0.00 C ATOM 180 C CYS A 15 -4.758 -0.007 2.462 1.00 0.00 C ATOM 181 O CYS A 15 -5.626 0.793 2.112 1.00 0.00 O ATOM 182 CB CYS A 15 -3.058 -0.011 4.297 1.00 0.00 C ATOM 183 SG CYS A 15 -2.302 -1.667 4.365 1.00 0.00 S ATOM 0 H CYS A 15 -3.274 2.393 3.720 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.639 0.058 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.387 0.703 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.979 -0.020 4.879 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.560 -1.762 5.428 1.00 0.00 H new ATOM 188 N LYS A 16 -4.960 -1.320 2.501 1.00 0.00 N ATOM 189 CA LYS A 16 -6.240 -1.909 2.128 1.00 0.00 C ATOM 190 C LYS A 16 -6.882 -2.614 3.318 1.00 0.00 C ATOM 191 O LYS A 16 -8.105 -2.640 3.449 1.00 0.00 O ATOM 192 CB LYS A 16 -6.053 -2.899 0.976 1.00 0.00 C ATOM 193 CG LYS A 16 -5.763 -2.233 -0.358 1.00 0.00 C ATOM 194 CD LYS A 16 -4.270 -2.043 -0.573 1.00 0.00 C ATOM 195 CE LYS A 16 -3.650 -3.245 -1.269 1.00 0.00 C ATOM 196 NZ LYS A 16 -3.250 -4.302 -0.299 1.00 0.00 N ATOM 0 H LYS A 16 -4.253 -1.997 2.788 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.901 -1.105 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.235 -3.577 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.953 -3.507 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.174 -2.839 -1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.264 -1.266 -0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.098 -1.147 -1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.780 -1.885 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.362 -3.658 -1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.777 -2.925 -1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.511 -4.899 -0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.883 -3.858 0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.076 -4.888 -0.064 1.00 0.00 H new ATOM 210 N GLU A 17 -6.048 -3.182 4.184 1.00 0.00 N ATOM 211 CA GLU A 17 -6.537 -3.886 5.364 1.00 0.00 C ATOM 212 C GLU A 17 -6.700 -2.928 6.540 1.00 0.00 C ATOM 213 O GLU A 17 -7.818 -2.610 6.946 1.00 0.00 O ATOM 214 CB GLU A 17 -5.579 -5.018 5.743 1.00 0.00 C ATOM 215 CG GLU A 17 -5.866 -5.629 7.104 1.00 0.00 C ATOM 216 CD GLU A 17 -7.074 -6.546 7.088 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.931 -6.382 6.194 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.162 -7.427 7.969 1.00 0.00 O ATOM 0 H GLU A 17 -5.032 -3.168 4.091 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.512 -4.310 5.125 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.635 -5.799 4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.558 -4.637 5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.993 -6.190 7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.029 -4.832 7.829 1.00 0.00 H new ATOM 225 N CYS A 18 -5.577 -2.472 7.084 1.00 0.00 N ATOM 226 CA CYS A 18 -5.593 -1.551 8.215 1.00 0.00 C ATOM 227 C CYS A 18 -5.925 -0.134 7.757 1.00 0.00 C ATOM 228 O CYS A 18 -6.193 0.747 8.574 1.00 0.00 O ATOM 229 CB CYS A 18 -4.241 -1.564 8.930 1.00 0.00 C ATOM 230 SG CYS A 18 -2.937 -0.623 8.073 1.00 0.00 S ATOM 0 H CYS A 18 -4.644 -2.725 6.760 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.366 -1.881 8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.369 -1.157 9.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.913 -2.597 9.045 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.068 -1.447 7.567 1.00 0.00 H new ATOM 235 N ARG A 19 -5.906 0.078 6.445 1.00 0.00 N ATOM 236 CA ARG A 19 -6.203 1.388 5.878 1.00 0.00 C ATOM 237 C ARG A 19 -5.340 2.468 6.523 1.00 0.00 C ATOM 238 O ARG A 19 -5.849 3.478 7.010 1.00 0.00 O ATOM 239 CB ARG A 19 -7.684 1.724 6.066 1.00 0.00 C ATOM 240 CG ARG A 19 -8.620 0.599 5.658 1.00 0.00 C ATOM 241 CD ARG A 19 -8.591 0.366 4.156 1.00 0.00 C ATOM 242 NE ARG A 19 -9.817 -0.266 3.676 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.940 0.400 3.432 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.992 1.711 3.622 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.014 -0.246 2.997 1.00 0.00 N ATOM 0 H ARG A 19 -5.688 -0.641 5.755 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.977 1.355 4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.862 1.972 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.923 2.613 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.336 -0.318 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.636 0.839 5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.450 1.318 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.737 -0.262 3.903 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.811 -1.274 3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.168 2.211 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.856 2.220 3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.978 -1.255 2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.876 0.266 2.810 1.00 0.00 H new ATOM 259 N LYS A 20 -4.029 2.249 6.522 1.00 0.00 N ATOM 260 CA LYS A 20 -3.093 3.203 7.105 1.00 0.00 C ATOM 261 C LYS A 20 -2.231 3.849 6.025 1.00 0.00 C ATOM 262 O LYS A 20 -1.986 3.256 4.974 1.00 0.00 O ATOM 263 CB LYS A 20 -2.202 2.508 8.137 1.00 0.00 C ATOM 264 CG LYS A 20 -1.305 3.463 8.907 1.00 0.00 C ATOM 265 CD LYS A 20 -0.130 2.736 9.539 1.00 0.00 C ATOM 266 CE LYS A 20 0.832 3.707 10.206 1.00 0.00 C ATOM 267 NZ LYS A 20 0.473 3.955 11.630 1.00 0.00 N ATOM 0 H LYS A 20 -3.591 1.419 6.124 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.670 3.985 7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.832 1.966 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.582 1.769 7.630 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.936 4.238 8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.885 3.963 9.683 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.497 2.021 10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.399 2.164 8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.845 3.309 10.151 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.830 4.651 9.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.153 4.622 12.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.484 4.358 11.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.499 3.058 12.156 1.00 0.00 H new ATOM 281 N THR A 21 -1.771 5.067 6.292 1.00 0.00 N ATOM 282 CA THR A 21 -0.935 5.793 5.343 1.00 0.00 C ATOM 283 C THR A 21 0.545 5.564 5.626 1.00 0.00 C ATOM 284 O THR A 21 0.908 4.972 6.643 1.00 0.00 O ATOM 285 CB THR A 21 -1.225 7.306 5.382 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.852 7.843 6.656 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.699 7.581 5.122 1.00 0.00 C ATOM 0 H THR A 21 -1.963 5.572 7.157 1.00 0.00 H new ATOM 0 HA THR A 21 -1.176 5.409 4.352 1.00 0.00 H new ATOM 0 HB THR A 21 -0.638 7.787 4.599 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.038 8.805 6.673 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.880 8.655 5.154 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.973 7.196 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.301 7.088 5.885 1.00 0.00 H new ATOM 295 N PHE A 22 1.396 6.036 4.722 1.00 0.00 N ATOM 296 CA PHE A 22 2.838 5.882 4.875 1.00 0.00 C ATOM 297 C PHE A 22 3.584 6.996 4.146 1.00 0.00 C ATOM 298 O PHE A 22 3.509 7.110 2.922 1.00 0.00 O ATOM 299 CB PHE A 22 3.286 4.520 4.342 1.00 0.00 C ATOM 300 CG PHE A 22 2.591 3.361 4.998 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.293 3.025 4.647 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.234 2.609 5.968 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.651 1.959 5.249 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.597 1.542 6.573 1.00 0.00 C ATOM 305 CZ PHE A 22 1.303 1.218 6.214 1.00 0.00 C ATOM 0 H PHE A 22 1.112 6.529 3.875 1.00 0.00 H new ATOM 0 HA PHE A 22 3.074 5.945 5.937 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.104 4.482 3.268 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.361 4.418 4.487 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.777 3.603 3.894 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.245 2.860 6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.360 1.706 4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.110 0.962 7.326 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.802 0.386 6.688 1.00 0.00 H new ATOM 315 N ILE A 23 4.303 7.814 4.907 1.00 0.00 N ATOM 316 CA ILE A 23 5.063 8.918 4.334 1.00 0.00 C ATOM 317 C ILE A 23 5.795 8.484 3.069 1.00 0.00 C ATOM 318 O ILE A 23 5.660 9.109 2.017 1.00 0.00 O ATOM 319 CB ILE A 23 6.087 9.478 5.340 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.403 9.807 6.668 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.770 10.712 4.769 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.402 8.655 7.649 1.00 0.00 C ATOM 0 H ILE A 23 4.375 7.733 5.921 1.00 0.00 H new ATOM 0 HA ILE A 23 4.345 9.700 4.085 1.00 0.00 H new ATOM 0 HB ILE A 23 6.847 8.718 5.523 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.904 10.661 7.124 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.374 10.108 6.473 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.490 11.096 5.491 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.287 10.448 3.846 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.023 11.477 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.901 8.960 8.568 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.875 7.806 7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.429 8.368 7.874 1.00 0.00 H new ATOM 334 N GLN A 24 6.568 7.409 3.178 1.00 0.00 N ATOM 335 CA GLN A 24 7.320 6.890 2.042 1.00 0.00 C ATOM 336 C GLN A 24 6.816 5.508 1.640 1.00 0.00 C ATOM 337 O GLN A 24 6.274 4.771 2.464 1.00 0.00 O ATOM 338 CB GLN A 24 8.811 6.825 2.377 1.00 0.00 C ATOM 339 CG GLN A 24 9.470 8.190 2.491 1.00 0.00 C ATOM 340 CD GLN A 24 10.960 8.144 2.216 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.701 7.409 2.869 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.407 8.932 1.245 1.00 0.00 N ATOM 0 H GLN A 24 6.690 6.880 4.042 1.00 0.00 H new ATOM 0 HA GLN A 24 7.173 7.568 1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.940 6.289 3.317 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.323 6.247 1.607 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.996 8.877 1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.301 8.588 3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.757 9.525 0.729 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.401 8.944 1.015 1.00 0.00 H new ATOM 351 N ILE A 25 6.998 5.163 0.370 1.00 0.00 N ATOM 352 CA ILE A 25 6.562 3.869 -0.140 1.00 0.00 C ATOM 353 C ILE A 25 7.234 2.727 0.613 1.00 0.00 C ATOM 354 O ILE A 25 6.577 1.778 1.038 1.00 0.00 O ATOM 355 CB ILE A 25 6.864 3.726 -1.643 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.467 2.332 -2.135 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.337 3.990 -1.915 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.261 2.255 -3.631 1.00 0.00 C ATOM 0 H ILE A 25 7.444 5.762 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 25 5.484 3.817 0.012 1.00 0.00 H new ATOM 0 HB ILE A 25 6.276 4.464 -2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.240 1.620 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.548 2.027 -1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.535 3.885 -2.982 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.590 5.001 -1.597 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.943 3.273 -1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.982 1.238 -3.908 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.468 2.942 -3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.185 2.529 -4.140 1.00 0.00 H new ATOM 370 N GLY A 26 8.550 2.826 0.777 1.00 0.00 N ATOM 371 CA GLY A 26 9.290 1.795 1.481 1.00 0.00 C ATOM 372 C GLY A 26 8.606 1.364 2.764 1.00 0.00 C ATOM 373 O GLY A 26 8.443 0.170 3.018 1.00 0.00 O ATOM 0 H GLY A 26 9.117 3.602 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.411 0.930 0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.290 2.163 1.712 1.00 0.00 H new ATOM 377 N HIS A 27 8.207 2.338 3.576 1.00 0.00 N ATOM 378 CA HIS A 27 7.537 2.053 4.840 1.00 0.00 C ATOM 379 C HIS A 27 6.297 1.193 4.616 1.00 0.00 C ATOM 380 O HIS A 27 5.922 0.390 5.473 1.00 0.00 O ATOM 381 CB HIS A 27 7.150 3.355 5.541 1.00 0.00 C ATOM 382 CG HIS A 27 6.858 3.185 7.001 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.081 4.068 7.720 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.242 2.226 7.875 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.002 3.661 8.974 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.697 2.544 9.094 1.00 0.00 N ATOM 0 H HIS A 27 8.336 3.331 3.381 1.00 0.00 H new ATOM 0 HA HIS A 27 8.230 1.500 5.474 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.958 4.076 5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.273 3.776 5.050 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.862 1.370 7.654 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.461 4.157 9.766 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.810 2.005 9.953 1.00 0.00 H new ATOM 394 N LEU A 28 5.664 1.366 3.462 1.00 0.00 N ATOM 395 CA LEU A 28 4.465 0.606 3.125 1.00 0.00 C ATOM 396 C LEU A 28 4.828 -0.773 2.583 1.00 0.00 C ATOM 397 O LEU A 28 4.229 -1.778 2.963 1.00 0.00 O ATOM 398 CB LEU A 28 3.627 1.367 2.097 1.00 0.00 C ATOM 399 CG LEU A 28 2.478 0.587 1.457 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.466 0.166 2.511 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.807 1.418 0.373 1.00 0.00 C ATOM 0 H LEU A 28 5.961 2.026 2.743 1.00 0.00 H new ATOM 0 HA LEU A 28 3.880 0.475 4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.214 2.253 2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.289 1.715 1.304 1.00 0.00 H new ATOM 0 HG LEU A 28 2.888 -0.312 0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.656 -0.388 2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.954 -0.468 3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.062 1.052 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.992 0.847 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.412 2.335 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.536 1.668 -0.397 1.00 0.00 H new ATOM 413 N ASN A 29 5.814 -0.812 1.693 1.00 0.00 N ATOM 414 CA ASN A 29 6.259 -2.067 1.099 1.00 0.00 C ATOM 415 C ASN A 29 6.436 -3.142 2.168 1.00 0.00 C ATOM 416 O ASN A 29 5.900 -4.243 2.048 1.00 0.00 O ATOM 417 CB ASN A 29 7.574 -1.861 0.344 1.00 0.00 C ATOM 418 CG ASN A 29 7.354 -1.484 -1.108 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.493 -2.048 -1.784 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.134 -0.527 -1.595 1.00 0.00 N ATOM 0 H ASN A 29 6.320 0.011 1.367 1.00 0.00 H new ATOM 0 HA ASN A 29 5.494 -2.399 0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.153 -1.080 0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.165 -2.775 0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.033 -0.231 -2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.835 -0.087 -0.998 1.00 0.00 H new ATOM 427 N GLN A 30 7.190 -2.812 3.211 1.00 0.00 N ATOM 428 CA GLN A 30 7.437 -3.750 4.300 1.00 0.00 C ATOM 429 C GLN A 30 6.172 -3.976 5.121 1.00 0.00 C ATOM 430 O GLN A 30 5.818 -5.114 5.435 1.00 0.00 O ATOM 431 CB GLN A 30 8.558 -3.231 5.203 1.00 0.00 C ATOM 432 CG GLN A 30 8.894 -4.166 6.354 1.00 0.00 C ATOM 433 CD GLN A 30 10.199 -3.806 7.036 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.464 -2.636 7.317 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.022 -4.811 7.308 1.00 0.00 N ATOM 0 H GLN A 30 7.640 -1.904 3.325 1.00 0.00 H new ATOM 0 HA GLN A 30 7.741 -4.702 3.864 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.453 -3.072 4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.268 -2.261 5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.087 -4.140 7.086 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.953 -5.189 5.981 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.762 -5.765 7.058 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.914 -4.629 7.768 1.00 0.00 H new ATOM 444 N HIS A 31 5.493 -2.887 5.466 1.00 0.00 N ATOM 445 CA HIS A 31 4.266 -2.967 6.251 1.00 0.00 C ATOM 446 C HIS A 31 3.347 -4.059 5.712 1.00 0.00 C ATOM 447 O HIS A 31 2.474 -4.558 6.423 1.00 0.00 O ATOM 448 CB HIS A 31 3.540 -1.622 6.241 1.00 0.00 C ATOM 449 CG HIS A 31 2.115 -1.707 6.692 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.739 -1.627 8.016 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.970 -1.864 5.986 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.425 -1.733 8.106 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.065 -1.877 6.888 1.00 0.00 N ATOM 0 H HIS A 31 5.771 -1.939 5.214 1.00 0.00 H new ATOM 0 HA HIS A 31 4.536 -3.217 7.277 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.075 -0.925 6.885 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.569 -1.210 5.232 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.376 -1.505 8.803 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.887 -1.961 4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.150 -1.706 9.020 1.00 0.00 H new