USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 145:sc= 1.1 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.492 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.62 K(o=-1,f=-3.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -15:sc= -1.34! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0608 K(o=-0.061,f=-0.92) USER MOD Single : A 27 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.03) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.981 F(o=-2.7!,f=-0.98) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.461 13.013 1.083 1.00 0.00 N ATOM 107 CA LYS A 11 -1.964 11.793 1.708 1.00 0.00 C ATOM 108 C LYS A 11 -1.124 10.982 0.726 1.00 0.00 C ATOM 109 O LYS A 11 -1.400 10.935 -0.473 1.00 0.00 O ATOM 110 CB LYS A 11 -3.131 10.945 2.218 1.00 0.00 C ATOM 111 CG LYS A 11 -4.031 11.676 3.199 1.00 0.00 C ATOM 112 CD LYS A 11 -5.239 10.837 3.580 1.00 0.00 C ATOM 113 CE LYS A 11 -6.430 11.708 3.949 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.659 10.900 4.178 1.00 0.00 N ATOM 0 HA LYS A 11 -1.333 12.077 2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.727 10.614 1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.736 10.050 2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.465 11.928 4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.364 12.616 2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.507 10.185 2.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.984 10.192 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.198 12.278 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.613 12.429 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.448 11.531 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.896 10.375 3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.494 10.229 4.955 1.00 0.00 H new ATOM 128 N PRO A 12 -0.074 10.327 1.244 1.00 0.00 N ATOM 129 CA PRO A 12 0.826 9.505 0.430 1.00 0.00 C ATOM 130 C PRO A 12 0.153 8.231 -0.071 1.00 0.00 C ATOM 131 O PRO A 12 -0.458 8.219 -1.139 1.00 0.00 O ATOM 132 CB PRO A 12 1.965 9.165 1.395 1.00 0.00 C ATOM 133 CG PRO A 12 1.353 9.255 2.750 1.00 0.00 C ATOM 134 CD PRO A 12 0.314 10.339 2.664 1.00 0.00 C ATOM 0 HA PRO A 12 1.153 10.026 -0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.360 8.167 1.205 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.796 9.863 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.903 8.305 3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.105 9.494 3.503 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.536 10.134 3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.717 11.307 2.962 1.00 0.00 H new ATOM 142 N TYR A 13 0.270 7.161 0.708 1.00 0.00 N ATOM 143 CA TYR A 13 -0.326 5.882 0.342 1.00 0.00 C ATOM 144 C TYR A 13 -1.489 5.537 1.267 1.00 0.00 C ATOM 145 O TYR A 13 -1.800 6.284 2.195 1.00 0.00 O ATOM 146 CB TYR A 13 0.727 4.773 0.394 1.00 0.00 C ATOM 147 CG TYR A 13 1.900 5.007 -0.531 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.967 5.807 -0.143 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.941 4.428 -1.794 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.040 6.025 -0.985 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.011 4.639 -2.642 1.00 0.00 C ATOM 152 CZ TYR A 13 4.058 5.439 -2.233 1.00 0.00 C ATOM 153 OH TYR A 13 5.125 5.652 -3.074 1.00 0.00 O ATOM 0 H TYR A 13 0.772 7.154 1.596 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.708 5.966 -0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.094 4.680 1.416 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.256 3.824 0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.958 6.267 0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.122 3.802 -2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.861 6.651 -0.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.028 4.180 -3.620 1.00 0.00 H new ATOM 0 HH TYR A 13 5.652 6.411 -2.748 1.00 0.00 H new ATOM 163 N GLU A 14 -2.127 4.401 1.007 1.00 0.00 N ATOM 164 CA GLU A 14 -3.257 3.957 1.816 1.00 0.00 C ATOM 165 C GLU A 14 -3.398 2.439 1.766 1.00 0.00 C ATOM 166 O GLU A 14 -3.587 1.855 0.698 1.00 0.00 O ATOM 167 CB GLU A 14 -4.550 4.617 1.331 1.00 0.00 C ATOM 168 CG GLU A 14 -5.760 4.282 2.186 1.00 0.00 C ATOM 169 CD GLU A 14 -6.904 5.257 1.984 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.742 5.011 1.091 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.962 6.266 2.717 1.00 0.00 O ATOM 0 H GLU A 14 -1.881 3.771 0.243 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.071 4.253 2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.413 5.698 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.744 4.307 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.100 3.274 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.469 4.281 3.236 1.00 0.00 H new ATOM 178 N CYS A 15 -3.304 1.804 2.930 1.00 0.00 N ATOM 179 CA CYS A 15 -3.420 0.353 3.022 1.00 0.00 C ATOM 180 C CYS A 15 -4.825 -0.105 2.641 1.00 0.00 C ATOM 181 O CYS A 15 -5.685 0.708 2.303 1.00 0.00 O ATOM 182 CB CYS A 15 -3.084 -0.117 4.438 1.00 0.00 C ATOM 183 SG CYS A 15 -2.365 -1.789 4.515 1.00 0.00 S ATOM 0 H CYS A 15 -3.148 2.272 3.823 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.711 -0.089 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.385 0.589 4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.991 -0.095 5.042 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.487 -1.840 5.473 1.00 0.00 H new ATOM 188 N LYS A 16 -5.050 -1.413 2.700 1.00 0.00 N ATOM 189 CA LYS A 16 -6.350 -1.982 2.363 1.00 0.00 C ATOM 190 C LYS A 16 -6.994 -2.629 3.585 1.00 0.00 C ATOM 191 O LYS A 16 -8.218 -2.704 3.686 1.00 0.00 O ATOM 192 CB LYS A 16 -6.203 -3.015 1.244 1.00 0.00 C ATOM 193 CG LYS A 16 -7.523 -3.625 0.802 1.00 0.00 C ATOM 194 CD LYS A 16 -7.307 -4.862 -0.054 1.00 0.00 C ATOM 195 CE LYS A 16 -8.481 -5.105 -0.989 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.074 -5.858 -2.207 1.00 0.00 N ATOM 0 H LYS A 16 -4.349 -2.100 2.978 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.995 -1.173 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.725 -2.543 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.539 -3.811 1.581 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.115 -3.887 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.095 -2.887 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.394 -4.747 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.167 -5.731 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.257 -5.660 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.916 -4.149 -1.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.903 -6.003 -2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.352 -5.317 -2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.682 -6.781 -1.930 1.00 0.00 H new ATOM 210 N GLU A 17 -6.161 -3.093 4.511 1.00 0.00 N ATOM 211 CA GLU A 17 -6.650 -3.733 5.727 1.00 0.00 C ATOM 212 C GLU A 17 -6.761 -2.724 6.866 1.00 0.00 C ATOM 213 O GLU A 17 -7.852 -2.461 7.374 1.00 0.00 O ATOM 214 CB GLU A 17 -5.723 -4.880 6.135 1.00 0.00 C ATOM 215 CG GLU A 17 -5.963 -5.382 7.549 1.00 0.00 C ATOM 216 CD GLU A 17 -5.122 -6.598 7.887 1.00 0.00 C ATOM 217 OE1 GLU A 17 -4.895 -7.431 6.984 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.691 -6.717 9.052 1.00 0.00 O ATOM 0 H GLU A 17 -5.145 -3.038 4.443 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.643 -4.134 5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.854 -5.707 5.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.688 -4.549 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.741 -4.583 8.257 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.018 -5.630 7.668 1.00 0.00 H new ATOM 225 N CYS A 18 -5.625 -2.161 7.263 1.00 0.00 N ATOM 226 CA CYS A 18 -5.592 -1.181 8.342 1.00 0.00 C ATOM 227 C CYS A 18 -5.941 0.211 7.824 1.00 0.00 C ATOM 228 O CYS A 18 -6.133 1.144 8.603 1.00 0.00 O ATOM 229 CB CYS A 18 -4.210 -1.161 8.998 1.00 0.00 C ATOM 230 SG CYS A 18 -2.865 -0.642 7.884 1.00 0.00 S ATOM 0 H CYS A 18 -4.714 -2.367 6.853 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.336 -1.470 9.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.237 -0.489 9.856 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.987 -2.157 9.380 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.949 -1.300 6.766 1.00 0.00 H new ATOM 235 N ARG A 19 -6.023 0.342 6.504 1.00 0.00 N ATOM 236 CA ARG A 19 -6.348 1.619 5.881 1.00 0.00 C ATOM 237 C ARG A 19 -5.492 2.741 6.462 1.00 0.00 C ATOM 238 O ARG A 19 -6.000 3.807 6.812 1.00 0.00 O ATOM 239 CB ARG A 19 -7.831 1.942 6.075 1.00 0.00 C ATOM 240 CG ARG A 19 -8.758 0.801 5.687 1.00 0.00 C ATOM 241 CD ARG A 19 -8.973 0.745 4.183 1.00 0.00 C ATOM 242 NE ARG A 19 -10.014 1.671 3.744 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.311 1.385 3.771 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.724 0.205 4.214 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.198 2.279 3.354 1.00 0.00 N ATOM 0 H ARG A 19 -5.869 -0.421 5.845 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.137 1.539 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.004 2.201 7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.083 2.822 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.337 -0.144 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.718 0.924 6.189 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.039 0.982 3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.245 -0.270 3.893 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.729 2.587 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.045 -0.485 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.720 -0.012 4.234 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.884 3.187 3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.194 2.058 3.375 1.00 0.00 H new ATOM 259 N LYS A 20 -4.191 2.493 6.563 1.00 0.00 N ATOM 260 CA LYS A 20 -3.263 3.481 7.101 1.00 0.00 C ATOM 261 C LYS A 20 -2.375 4.050 5.999 1.00 0.00 C ATOM 262 O LYS A 20 -2.114 3.389 4.994 1.00 0.00 O ATOM 263 CB LYS A 20 -2.397 2.855 8.196 1.00 0.00 C ATOM 264 CG LYS A 20 -3.163 2.533 9.468 1.00 0.00 C ATOM 265 CD LYS A 20 -2.309 1.749 10.450 1.00 0.00 C ATOM 266 CE LYS A 20 -3.095 1.376 11.698 1.00 0.00 C ATOM 267 NZ LYS A 20 -2.532 0.171 12.368 1.00 0.00 N ATOM 0 H LYS A 20 -3.755 1.616 6.279 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.847 4.295 7.530 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.946 1.940 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.581 3.536 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.499 3.458 9.935 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.055 1.958 9.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.937 0.844 9.969 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.438 2.342 10.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.090 2.214 12.394 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.135 1.190 11.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.095 -0.051 13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.560 -0.636 11.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.547 0.357 12.647 1.00 0.00 H new ATOM 281 N THR A 21 -1.911 5.281 6.195 1.00 0.00 N ATOM 282 CA THR A 21 -1.052 5.938 5.218 1.00 0.00 C ATOM 283 C THR A 21 0.420 5.755 5.570 1.00 0.00 C ATOM 284 O THR A 21 0.757 5.344 6.680 1.00 0.00 O ATOM 285 CB THR A 21 -1.362 7.444 5.121 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.078 8.084 6.370 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.819 7.673 4.747 1.00 0.00 C ATOM 0 H THR A 21 -2.116 5.842 7.022 1.00 0.00 H new ATOM 0 HA THR A 21 -1.253 5.470 4.254 1.00 0.00 H new ATOM 0 HB THR A 21 -0.732 7.873 4.342 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.276 9.041 6.300 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.015 8.743 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.024 7.210 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.463 7.230 5.506 1.00 0.00 H new ATOM 295 N PHE A 22 1.294 6.064 4.617 1.00 0.00 N ATOM 296 CA PHE A 22 2.731 5.934 4.827 1.00 0.00 C ATOM 297 C PHE A 22 3.486 7.069 4.142 1.00 0.00 C ATOM 298 O PHE A 22 3.412 7.231 2.924 1.00 0.00 O ATOM 299 CB PHE A 22 3.225 4.586 4.297 1.00 0.00 C ATOM 300 CG PHE A 22 2.609 3.406 4.993 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.275 3.087 4.795 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.364 2.616 5.845 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.705 2.001 5.434 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.800 1.530 6.487 1.00 0.00 C ATOM 305 CZ PHE A 22 1.469 1.222 6.282 1.00 0.00 C ATOM 0 H PHE A 22 1.032 6.406 3.692 1.00 0.00 H new ATOM 0 HA PHE A 22 2.923 5.988 5.899 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.008 4.522 3.231 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.308 4.537 4.406 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.674 3.693 4.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.405 2.852 6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.335 1.762 5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.399 0.922 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.026 0.374 6.783 1.00 0.00 H new ATOM 315 N ILE A 23 4.209 7.853 4.934 1.00 0.00 N ATOM 316 CA ILE A 23 4.978 8.973 4.405 1.00 0.00 C ATOM 317 C ILE A 23 5.951 8.511 3.327 1.00 0.00 C ATOM 318 O ILE A 23 6.160 9.201 2.329 1.00 0.00 O ATOM 319 CB ILE A 23 5.764 9.691 5.518 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.818 10.137 6.635 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.518 10.884 4.948 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.477 10.199 7.995 1.00 0.00 C ATOM 0 H ILE A 23 4.279 7.734 5.945 1.00 0.00 H new ATOM 0 HA ILE A 23 4.262 9.670 3.969 1.00 0.00 H new ATOM 0 HB ILE A 23 6.489 8.994 5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.417 11.120 6.389 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.973 9.450 6.681 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.069 11.382 5.746 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.216 10.542 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.810 11.584 4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.748 10.522 8.738 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.854 9.212 8.262 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.305 10.908 7.966 1.00 0.00 H new ATOM 334 N GLN A 24 6.542 7.339 3.534 1.00 0.00 N ATOM 335 CA GLN A 24 7.494 6.784 2.578 1.00 0.00 C ATOM 336 C GLN A 24 6.980 5.470 1.999 1.00 0.00 C ATOM 337 O GLN A 24 6.156 4.791 2.612 1.00 0.00 O ATOM 338 CB GLN A 24 8.852 6.564 3.247 1.00 0.00 C ATOM 339 CG GLN A 24 9.742 7.796 3.236 1.00 0.00 C ATOM 340 CD GLN A 24 10.851 7.724 4.267 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.653 7.222 5.374 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.026 8.226 3.909 1.00 0.00 N ATOM 0 H GLN A 24 6.379 6.755 4.354 1.00 0.00 H new ATOM 0 HA GLN A 24 7.610 7.498 1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.693 6.250 4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.369 5.748 2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.180 7.914 2.245 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.134 8.681 3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.146 8.633 2.981 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.810 8.205 4.562 1.00 0.00 H new ATOM 351 N ILE A 25 7.471 5.118 0.816 1.00 0.00 N ATOM 352 CA ILE A 25 7.062 3.885 0.155 1.00 0.00 C ATOM 353 C ILE A 25 7.711 2.669 0.808 1.00 0.00 C ATOM 354 O ILE A 25 7.086 1.619 0.948 1.00 0.00 O ATOM 355 CB ILE A 25 7.422 3.902 -1.342 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.921 2.627 -2.024 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.925 4.051 -1.524 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.459 2.681 -2.407 1.00 0.00 C ATOM 0 H ILE A 25 8.153 5.669 0.295 1.00 0.00 H new ATOM 0 HA ILE A 25 5.979 3.816 0.259 1.00 0.00 H new ATOM 0 HB ILE A 25 6.933 4.757 -1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.516 2.446 -2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.082 1.780 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.163 4.061 -2.588 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.256 4.985 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.434 3.214 -1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.173 1.744 -2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.854 2.831 -1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.295 3.507 -3.099 1.00 0.00 H new ATOM 370 N GLY A 26 8.970 2.821 1.210 1.00 0.00 N ATOM 371 CA GLY A 26 9.682 1.729 1.846 1.00 0.00 C ATOM 372 C GLY A 26 8.928 1.156 3.029 1.00 0.00 C ATOM 373 O GLY A 26 8.640 -0.041 3.071 1.00 0.00 O ATOM 0 H GLY A 26 9.509 3.681 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.859 0.940 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.659 2.081 2.178 1.00 0.00 H new ATOM 377 N HIS A 27 8.609 2.011 3.996 1.00 0.00 N ATOM 378 CA HIS A 27 7.885 1.582 5.187 1.00 0.00 C ATOM 379 C HIS A 27 6.666 0.745 4.810 1.00 0.00 C ATOM 380 O HIS A 27 6.328 -0.222 5.495 1.00 0.00 O ATOM 381 CB HIS A 27 7.450 2.796 6.010 1.00 0.00 C ATOM 382 CG HIS A 27 8.514 3.307 6.931 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.579 4.619 7.351 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.558 2.674 7.516 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.618 4.771 8.153 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.228 3.606 8.270 1.00 0.00 N ATOM 0 H HIS A 27 8.840 3.004 3.978 1.00 0.00 H new ATOM 0 HA HIS A 27 8.555 0.966 5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.152 3.596 5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.570 2.531 6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.816 1.631 7.410 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.917 5.692 8.632 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.062 3.427 8.830 1.00 0.00 H new ATOM 394 N LEU A 28 6.010 1.123 3.719 1.00 0.00 N ATOM 395 CA LEU A 28 4.828 0.407 3.251 1.00 0.00 C ATOM 396 C LEU A 28 5.213 -0.924 2.615 1.00 0.00 C ATOM 397 O LEU A 28 4.609 -1.957 2.899 1.00 0.00 O ATOM 398 CB LEU A 28 4.055 1.262 2.244 1.00 0.00 C ATOM 399 CG LEU A 28 2.788 0.634 1.664 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.771 0.369 2.763 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.192 1.531 0.589 1.00 0.00 C ATOM 0 H LEU A 28 6.276 1.921 3.142 1.00 0.00 H new ATOM 0 HA LEU A 28 4.191 0.206 4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.783 2.200 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.724 1.510 1.420 1.00 0.00 H new ATOM 0 HG LEU A 28 3.055 -0.319 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.876 -0.078 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.199 -0.313 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.508 1.308 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.291 1.068 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.941 2.499 1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.917 1.669 -0.213 1.00 0.00 H new ATOM 413 N ASN A 29 6.226 -0.892 1.755 1.00 0.00 N ATOM 414 CA ASN A 29 6.694 -2.097 1.079 1.00 0.00 C ATOM 415 C ASN A 29 6.720 -3.283 2.039 1.00 0.00 C ATOM 416 O ASN A 29 6.126 -4.326 1.768 1.00 0.00 O ATOM 417 CB ASN A 29 8.089 -1.869 0.493 1.00 0.00 C ATOM 418 CG ASN A 29 8.040 -1.319 -0.919 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.349 -0.036 -1.065 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 7.727 -2.039 -1.867 1.00 0.00 N flip ATOM 0 H ASN A 29 6.739 -0.045 1.510 1.00 0.00 H new ATOM 0 HA ASN A 29 6.000 -2.323 0.269 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.639 -1.177 1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.639 -2.810 0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.497 -3.020 -1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.698 -1.655 -2.811 1.00 0.00 H new ATOM 427 N GLN A 30 7.413 -3.114 3.161 1.00 0.00 N ATOM 428 CA GLN A 30 7.517 -4.170 4.160 1.00 0.00 C ATOM 429 C GLN A 30 6.197 -4.347 4.904 1.00 0.00 C ATOM 430 O GLN A 30 5.742 -5.470 5.123 1.00 0.00 O ATOM 431 CB GLN A 30 8.637 -3.854 5.153 1.00 0.00 C ATOM 432 CG GLN A 30 9.185 -5.081 5.863 1.00 0.00 C ATOM 433 CD GLN A 30 9.994 -4.729 7.096 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.219 -4.850 7.104 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.310 -4.291 8.147 1.00 0.00 N ATOM 0 H GLN A 30 7.910 -2.256 3.400 1.00 0.00 H new ATOM 0 HA GLN A 30 7.751 -5.101 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.450 -3.357 4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.264 -3.150 5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.358 -5.730 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.810 -5.647 5.172 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.295 -4.206 8.096 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.800 -4.039 9.005 1.00 0.00 H new ATOM 444 N HIS A 31 5.587 -3.231 5.291 1.00 0.00 N ATOM 445 CA HIS A 31 4.319 -3.264 6.011 1.00 0.00 C ATOM 446 C HIS A 31 3.357 -4.261 5.373 1.00 0.00 C ATOM 447 O HIS A 31 2.830 -5.148 6.044 1.00 0.00 O ATOM 448 CB HIS A 31 3.687 -1.872 6.035 1.00 0.00 C ATOM 449 CG HIS A 31 2.307 -1.851 6.618 1.00 0.00 C ATOM 450 ND1 HIS A 31 2.061 -1.690 7.965 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.095 -1.970 6.028 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.758 -1.713 8.179 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.149 -1.881 7.019 1.00 0.00 N ATOM 0 H HIS A 31 5.950 -2.294 5.118 1.00 0.00 H new ATOM 0 HA HIS A 31 4.518 -3.583 7.034 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.326 -1.202 6.610 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.649 -1.482 5.018 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.774 -1.572 8.684 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.907 -2.109 4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.273 -1.612 9.139 1.00 0.00 H new