USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 26 SER OG : rot 180:sc= -0.108 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.107 X(o=-0.22,f=-0.002) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.134 K(o=-2.8,f=-4.5!) USER MOD Set 2.2: A 25 ASN : amide:sc= -2.65! C(o=-2.8!,f=-2.4!) USER MOD Set 3.1: A 15 CYS SG : rot -20:sc= -3.19 USER MOD Set 3.2: A 18 CYS SG : rot -51:sc= 0.111 USER MOD Set 3.3: A 31 HIS : +bothHN:sc= -3.47! K(o=-11!,f=-13) USER MOD Set 3.4: A 35 HIS :FLIP no HE2:sc= -4.45! C(o=-13!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.449! (180deg=-0.868!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 145:sc= -0.139 (180deg=-0.2) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.450 -10.830 1.513 1.00 0.00 N ATOM 103 CA LYS A 11 -6.056 -9.544 1.191 1.00 0.00 C ATOM 104 C LYS A 11 -5.597 -9.053 -0.178 1.00 0.00 C ATOM 105 O LYS A 11 -4.409 -9.058 -0.499 1.00 0.00 O ATOM 106 CB LYS A 11 -5.703 -8.508 2.261 1.00 0.00 C ATOM 107 CG LYS A 11 -6.772 -7.447 2.457 1.00 0.00 C ATOM 108 CD LYS A 11 -8.023 -8.027 3.095 1.00 0.00 C ATOM 109 CE LYS A 11 -9.265 -7.245 2.697 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.282 -5.884 3.302 1.00 0.00 N ATOM 0 HA LYS A 11 -7.138 -9.677 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.533 -9.020 3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.766 -8.022 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.380 -6.646 3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.026 -7.003 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.136 -9.069 2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.918 -8.017 4.180 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.308 -7.160 1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.154 -7.792 3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.905 -5.264 2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.635 -5.943 4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.318 -5.494 3.305 1.00 0.00 H new ATOM 124 N PRO A 12 -6.559 -8.617 -1.004 1.00 0.00 N ATOM 125 CA PRO A 12 -6.277 -8.113 -2.352 1.00 0.00 C ATOM 126 C PRO A 12 -5.553 -6.771 -2.329 1.00 0.00 C ATOM 127 O PRO A 12 -5.028 -6.320 -3.347 1.00 0.00 O ATOM 128 CB PRO A 12 -7.668 -7.959 -2.972 1.00 0.00 C ATOM 129 CG PRO A 12 -8.582 -7.771 -1.810 1.00 0.00 C ATOM 130 CD PRO A 12 -7.997 -8.582 -0.687 1.00 0.00 C ATOM 0 HA PRO A 12 -5.620 -8.782 -2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.707 -7.106 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.942 -8.840 -3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.653 -6.719 -1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.591 -8.107 -2.049 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.184 -8.119 0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.425 -9.584 -0.650 1.00 0.00 H new ATOM 138 N TYR A 13 -5.527 -6.138 -1.161 1.00 0.00 N ATOM 139 CA TYR A 13 -4.868 -4.847 -1.007 1.00 0.00 C ATOM 140 C TYR A 13 -3.607 -4.977 -0.158 1.00 0.00 C ATOM 141 O TYR A 13 -3.637 -4.773 1.056 1.00 0.00 O ATOM 142 CB TYR A 13 -5.824 -3.837 -0.369 1.00 0.00 C ATOM 143 CG TYR A 13 -6.885 -3.325 -1.316 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.597 -4.198 -2.130 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.177 -1.969 -1.397 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.567 -3.735 -2.998 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.147 -1.497 -2.260 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.838 -2.384 -3.059 1.00 0.00 C ATOM 149 OH TYR A 13 -9.805 -1.919 -3.921 1.00 0.00 O ATOM 0 H TYR A 13 -5.955 -6.498 -0.308 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.582 -4.492 -1.997 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.309 -4.301 0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.248 -2.992 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.388 -5.257 -2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.636 -1.272 -0.774 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.110 -4.427 -3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.363 -0.440 -2.309 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.873 -0.945 -3.841 1.00 0.00 H new ATOM 159 N LYS A 14 -2.498 -5.317 -0.807 1.00 0.00 N ATOM 160 CA LYS A 14 -1.224 -5.473 -0.115 1.00 0.00 C ATOM 161 C LYS A 14 -0.167 -4.545 -0.706 1.00 0.00 C ATOM 162 O LYS A 14 -0.161 -4.281 -1.909 1.00 0.00 O ATOM 163 CB LYS A 14 -0.749 -6.925 -0.200 1.00 0.00 C ATOM 164 CG LYS A 14 0.456 -7.223 0.676 1.00 0.00 C ATOM 165 CD LYS A 14 0.691 -8.718 0.811 1.00 0.00 C ATOM 166 CE LYS A 14 2.147 -9.028 1.122 1.00 0.00 C ATOM 167 NZ LYS A 14 3.024 -8.816 -0.063 1.00 0.00 N ATOM 0 H LYS A 14 -2.456 -5.490 -1.811 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.372 -5.206 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.568 -7.584 0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.501 -7.157 -1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.342 -6.751 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.306 -6.787 1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.056 -9.117 1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.401 -9.218 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.486 -8.396 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.235 -10.061 1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.948 -8.454 0.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.156 -9.718 -0.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.581 -8.127 -0.704 1.00 0.00 H new ATOM 181 N CYS A 15 0.726 -4.055 0.147 1.00 0.00 N ATOM 182 CA CYS A 15 1.788 -3.157 -0.290 1.00 0.00 C ATOM 183 C CYS A 15 2.819 -3.904 -1.133 1.00 0.00 C ATOM 184 O CYS A 15 3.488 -4.816 -0.649 1.00 0.00 O ATOM 185 CB CYS A 15 2.471 -2.514 0.918 1.00 0.00 C ATOM 186 SG CYS A 15 3.784 -1.327 0.487 1.00 0.00 S ATOM 0 H CYS A 15 0.735 -4.265 1.145 1.00 0.00 H new ATOM 0 HA CYS A 15 1.339 -2.376 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.718 -2.004 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.897 -3.300 1.542 1.00 0.00 H new ATOM 0 HG CYS A 15 4.188 -1.550 -0.728 1.00 0.00 H new ATOM 191 N ASN A 16 2.940 -3.509 -2.396 1.00 0.00 N ATOM 192 CA ASN A 16 3.888 -4.141 -3.306 1.00 0.00 C ATOM 193 C ASN A 16 5.287 -3.558 -3.126 1.00 0.00 C ATOM 194 O ASN A 16 6.018 -3.364 -4.095 1.00 0.00 O ATOM 195 CB ASN A 16 3.433 -3.962 -4.756 1.00 0.00 C ATOM 196 CG ASN A 16 3.880 -5.104 -5.648 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.817 -4.961 -6.434 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.210 -6.244 -5.530 1.00 0.00 N ATOM 0 H ASN A 16 2.394 -2.755 -2.812 1.00 0.00 H new ATOM 0 HA ASN A 16 3.923 -5.205 -3.071 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.346 -3.885 -4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.829 -3.024 -5.145 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.465 -7.047 -6.104 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.440 -6.317 -4.865 1.00 0.00 H new ATOM 205 N GLU A 17 5.650 -3.283 -1.877 1.00 0.00 N ATOM 206 CA GLU A 17 6.961 -2.722 -1.570 1.00 0.00 C ATOM 207 C GLU A 17 7.600 -3.449 -0.389 1.00 0.00 C ATOM 208 O GLU A 17 8.790 -3.764 -0.410 1.00 0.00 O ATOM 209 CB GLU A 17 6.841 -1.229 -1.259 1.00 0.00 C ATOM 210 CG GLU A 17 6.233 -0.419 -2.391 1.00 0.00 C ATOM 211 CD GLU A 17 6.455 1.072 -2.226 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.249 1.581 -1.105 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.833 1.730 -3.218 1.00 0.00 O ATOM 0 H GLU A 17 5.056 -3.439 -1.063 1.00 0.00 H new ATOM 0 HA GLU A 17 7.599 -2.854 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.232 -1.101 -0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.831 -0.833 -1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.664 -0.744 -3.338 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.163 -0.620 -2.442 1.00 0.00 H new ATOM 220 N CYS A 18 6.801 -3.711 0.639 1.00 0.00 N ATOM 221 CA CYS A 18 7.287 -4.399 1.829 1.00 0.00 C ATOM 222 C CYS A 18 6.432 -5.626 2.135 1.00 0.00 C ATOM 223 O CYS A 18 6.954 -6.710 2.395 1.00 0.00 O ATOM 224 CB CYS A 18 7.283 -3.450 3.029 1.00 0.00 C ATOM 225 SG CYS A 18 5.633 -2.822 3.476 1.00 0.00 S ATOM 0 H CYS A 18 5.814 -3.457 0.672 1.00 0.00 H new ATOM 0 HA CYS A 18 8.308 -4.728 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.708 -3.967 3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.935 -2.604 2.812 1.00 0.00 H new ATOM 0 HG CYS A 18 5.057 -2.327 2.421 1.00 0.00 H new ATOM 230 N GLY A 19 5.115 -5.447 2.101 1.00 0.00 N ATOM 231 CA GLY A 19 4.210 -6.548 2.376 1.00 0.00 C ATOM 232 C GLY A 19 3.283 -6.259 3.540 1.00 0.00 C ATOM 233 O GLY A 19 3.531 -6.694 4.664 1.00 0.00 O ATOM 0 H GLY A 19 4.659 -4.560 1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.616 -6.757 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.790 -7.446 2.591 1.00 0.00 H new ATOM 237 N LYS A 20 2.211 -5.520 3.271 1.00 0.00 N ATOM 238 CA LYS A 20 1.243 -5.172 4.304 1.00 0.00 C ATOM 239 C LYS A 20 -0.160 -5.055 3.718 1.00 0.00 C ATOM 240 O LYS A 20 -0.364 -4.402 2.695 1.00 0.00 O ATOM 241 CB LYS A 20 1.637 -3.855 4.978 1.00 0.00 C ATOM 242 CG LYS A 20 2.533 -4.037 6.191 1.00 0.00 C ATOM 243 CD LYS A 20 3.014 -2.702 6.733 1.00 0.00 C ATOM 244 CE LYS A 20 1.886 -1.932 7.402 1.00 0.00 C ATOM 245 NZ LYS A 20 1.777 -2.254 8.852 1.00 0.00 N ATOM 0 H LYS A 20 1.991 -5.151 2.346 1.00 0.00 H new ATOM 0 HA LYS A 20 1.241 -5.968 5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.147 -3.223 4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.733 -3.327 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.989 -4.572 6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.392 -4.652 5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.818 -2.868 7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.430 -2.107 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.054 -0.862 7.279 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.944 -2.165 6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.997 -1.709 9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.591 -3.271 8.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.667 -2.008 9.330 1.00 0.00 H new ATOM 259 N VAL A 21 -1.126 -5.692 4.374 1.00 0.00 N ATOM 260 CA VAL A 21 -2.510 -5.657 3.918 1.00 0.00 C ATOM 261 C VAL A 21 -3.340 -4.691 4.756 1.00 0.00 C ATOM 262 O VAL A 21 -3.024 -4.429 5.917 1.00 0.00 O ATOM 263 CB VAL A 21 -3.155 -7.055 3.977 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.367 -8.043 3.131 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.256 -7.535 5.417 1.00 0.00 C ATOM 0 H VAL A 21 -0.975 -6.238 5.222 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.494 -5.315 2.883 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.164 -6.988 3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.838 -9.025 3.185 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.352 -7.704 2.095 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.346 -8.109 3.506 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.714 -8.524 5.440 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.259 -7.587 5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.868 -6.839 5.991 1.00 0.00 H new ATOM 275 N PHE A 22 -4.404 -4.164 4.160 1.00 0.00 N ATOM 276 CA PHE A 22 -5.281 -3.225 4.851 1.00 0.00 C ATOM 277 C PHE A 22 -6.744 -3.498 4.515 1.00 0.00 C ATOM 278 O PHE A 22 -7.051 -4.275 3.610 1.00 0.00 O ATOM 279 CB PHE A 22 -4.919 -1.786 4.476 1.00 0.00 C ATOM 280 CG PHE A 22 -3.481 -1.442 4.738 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.472 -1.985 3.959 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.138 -0.574 5.763 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.148 -1.671 4.199 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.815 -0.255 6.006 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.819 -0.804 5.223 1.00 0.00 C ATOM 0 H PHE A 22 -4.680 -4.371 3.200 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.142 -3.359 5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.135 -1.629 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.556 -1.102 5.037 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.723 -2.661 3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.913 -0.142 6.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.371 -2.103 3.586 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.561 0.423 6.807 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.215 -0.556 5.411 1.00 0.00 H new ATOM 295 N THR A 23 -7.644 -2.854 5.250 1.00 0.00 N ATOM 296 CA THR A 23 -9.075 -3.028 5.032 1.00 0.00 C ATOM 297 C THR A 23 -9.600 -2.029 4.008 1.00 0.00 C ATOM 298 O THR A 23 -10.547 -2.317 3.277 1.00 0.00 O ATOM 299 CB THR A 23 -9.867 -2.865 6.343 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.271 -2.981 6.086 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.575 -1.519 6.989 1.00 0.00 C ATOM 0 H THR A 23 -7.408 -2.207 6.002 1.00 0.00 H new ATOM 0 HA THR A 23 -9.216 -4.041 4.654 1.00 0.00 H new ATOM 0 HB THR A 23 -9.557 -3.654 7.028 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.767 -2.878 6.925 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.146 -1.427 7.913 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.510 -1.445 7.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.859 -0.718 6.306 1.00 0.00 H new ATOM 309 N GLN A 24 -8.978 -0.855 3.960 1.00 0.00 N ATOM 310 CA GLN A 24 -9.384 0.186 3.023 1.00 0.00 C ATOM 311 C GLN A 24 -8.191 0.690 2.218 1.00 0.00 C ATOM 312 O GLN A 24 -7.044 0.560 2.643 1.00 0.00 O ATOM 313 CB GLN A 24 -10.037 1.349 3.773 1.00 0.00 C ATOM 314 CG GLN A 24 -10.746 2.338 2.862 1.00 0.00 C ATOM 315 CD GLN A 24 -11.927 1.722 2.138 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.782 1.167 1.049 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.106 1.815 2.742 1.00 0.00 N ATOM 0 H GLN A 24 -8.192 -0.601 4.558 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.109 -0.244 2.332 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.754 0.951 4.491 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.273 1.877 4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.089 3.188 3.452 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.037 2.724 2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.181 2.284 3.645 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.937 1.418 2.303 1.00 0.00 H new ATOM 326 N ASN A 25 -8.470 1.265 1.053 1.00 0.00 N ATOM 327 CA ASN A 25 -7.419 1.787 0.187 1.00 0.00 C ATOM 328 C ASN A 25 -6.755 3.009 0.815 1.00 0.00 C ATOM 329 O ASN A 25 -5.533 3.059 0.960 1.00 0.00 O ATOM 330 CB ASN A 25 -7.993 2.152 -1.183 1.00 0.00 C ATOM 331 CG ASN A 25 -8.767 3.456 -1.157 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.952 3.480 -0.822 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.100 4.548 -1.513 1.00 0.00 N ATOM 0 H ASN A 25 -9.415 1.381 0.687 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.665 1.010 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.180 2.229 -1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.648 1.351 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.569 5.454 -1.516 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.119 4.481 -1.783 1.00 0.00 H new ATOM 340 N SER A 26 -7.568 3.993 1.186 1.00 0.00 N ATOM 341 CA SER A 26 -7.060 5.216 1.795 1.00 0.00 C ATOM 342 C SER A 26 -6.098 4.897 2.935 1.00 0.00 C ATOM 343 O SER A 26 -5.125 5.616 3.163 1.00 0.00 O ATOM 344 CB SER A 26 -8.217 6.072 2.313 1.00 0.00 C ATOM 345 OG SER A 26 -8.731 5.553 3.527 1.00 0.00 O ATOM 0 H SER A 26 -8.582 3.967 1.075 1.00 0.00 H new ATOM 0 HA SER A 26 -6.518 5.774 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.876 7.096 2.467 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.009 6.109 1.565 1.00 0.00 H new ATOM 0 HG SER A 26 -9.468 6.119 3.838 1.00 0.00 H new ATOM 351 N HIS A 27 -6.379 3.812 3.651 1.00 0.00 N ATOM 352 CA HIS A 27 -5.539 3.394 4.768 1.00 0.00 C ATOM 353 C HIS A 27 -4.218 2.818 4.269 1.00 0.00 C ATOM 354 O HIS A 27 -3.184 2.950 4.926 1.00 0.00 O ATOM 355 CB HIS A 27 -6.270 2.359 5.624 1.00 0.00 C ATOM 356 CG HIS A 27 -7.290 2.956 6.544 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.295 2.738 7.905 1.00 0.00 N ATOM 358 CD2 HIS A 27 -8.343 3.768 6.291 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.307 3.389 8.450 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.959 4.023 7.492 1.00 0.00 N ATOM 0 H HIS A 27 -7.182 3.207 3.477 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.324 4.272 5.377 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.761 1.639 4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.539 1.806 6.215 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.643 4.145 5.325 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.559 3.401 9.500 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.785 4.607 7.623 1.00 0.00 H new ATOM 368 N LEU A 28 -4.259 2.178 3.106 1.00 0.00 N ATOM 369 CA LEU A 28 -3.064 1.580 2.519 1.00 0.00 C ATOM 370 C LEU A 28 -2.176 2.647 1.887 1.00 0.00 C ATOM 371 O LEU A 28 -0.998 2.768 2.224 1.00 0.00 O ATOM 372 CB LEU A 28 -3.455 0.538 1.469 1.00 0.00 C ATOM 373 CG LEU A 28 -2.336 0.075 0.535 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.340 -0.794 1.286 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.913 -0.679 -0.654 1.00 0.00 C ATOM 0 H LEU A 28 -5.106 2.059 2.550 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.503 1.092 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.856 -0.335 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.262 0.948 0.862 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.811 0.955 0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.551 -1.114 0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.903 -0.222 2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.851 -1.670 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.103 -1.001 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.462 -1.551 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.588 -0.025 -1.207 1.00 0.00 H new ATOM 387 N VAL A 29 -2.749 3.420 0.970 1.00 0.00 N ATOM 388 CA VAL A 29 -2.010 4.479 0.293 1.00 0.00 C ATOM 389 C VAL A 29 -1.217 5.318 1.288 1.00 0.00 C ATOM 390 O VAL A 29 -0.123 5.792 0.983 1.00 0.00 O ATOM 391 CB VAL A 29 -2.953 5.400 -0.503 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.615 6.413 0.419 1.00 0.00 C ATOM 393 CG2 VAL A 29 -2.195 6.101 -1.621 1.00 0.00 C ATOM 0 H VAL A 29 -3.723 3.333 0.679 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.321 3.993 -0.398 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.735 4.788 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.278 7.055 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.193 5.889 1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.850 7.022 0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.877 6.748 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.391 6.701 -1.195 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.773 5.357 -2.297 1.00 0.00 H new ATOM 403 N ARG A 30 -1.777 5.499 2.480 1.00 0.00 N ATOM 404 CA ARG A 30 -1.123 6.282 3.520 1.00 0.00 C ATOM 405 C ARG A 30 0.188 5.629 3.950 1.00 0.00 C ATOM 406 O ARG A 30 1.231 6.282 4.004 1.00 0.00 O ATOM 407 CB ARG A 30 -2.048 6.438 4.729 1.00 0.00 C ATOM 408 CG ARG A 30 -3.295 7.256 4.440 1.00 0.00 C ATOM 409 CD ARG A 30 -3.071 8.733 4.724 1.00 0.00 C ATOM 410 NE ARG A 30 -2.428 9.415 3.604 1.00 0.00 N ATOM 411 CZ ARG A 30 -2.517 10.723 3.391 1.00 0.00 C ATOM 412 NH1 ARG A 30 -3.218 11.487 4.218 1.00 0.00 N ATOM 413 NH2 ARG A 30 -1.904 11.270 2.349 1.00 0.00 N ATOM 0 H ARG A 30 -2.682 5.114 2.749 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.901 7.268 3.111 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.345 5.449 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.494 6.910 5.541 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.584 7.125 3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.121 6.889 5.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.027 9.210 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.454 8.841 5.616 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.881 8.856 2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.691 11.070 5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.285 12.491 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.364 10.686 1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.973 12.275 2.186 1.00 0.00 H new ATOM 427 N HIS A 31 0.126 4.337 4.255 1.00 0.00 N ATOM 428 CA HIS A 31 1.308 3.595 4.680 1.00 0.00 C ATOM 429 C HIS A 31 2.433 3.734 3.659 1.00 0.00 C ATOM 430 O HIS A 31 3.568 4.058 4.011 1.00 0.00 O ATOM 431 CB HIS A 31 0.965 2.118 4.879 1.00 0.00 C ATOM 432 CG HIS A 31 2.139 1.203 4.713 1.00 0.00 C ATOM 433 ND1 HIS A 31 3.026 0.925 5.731 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.567 0.499 3.639 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.951 0.091 5.290 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.695 -0.184 4.024 1.00 0.00 N ATOM 0 H HIS A 31 -0.729 3.782 4.216 1.00 0.00 H new ATOM 0 HA HIS A 31 1.647 4.013 5.628 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.547 1.982 5.876 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.190 1.834 4.167 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.976 1.304 6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.107 0.478 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.776 -0.299 5.867 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.245 -0.803 3.429 1.00 0.00 H new ATOM 444 N ARG A 32 2.111 3.488 2.393 1.00 0.00 N ATOM 445 CA ARG A 32 3.096 3.584 1.322 1.00 0.00 C ATOM 446 C ARG A 32 4.043 4.756 1.558 1.00 0.00 C ATOM 447 O ARG A 32 5.190 4.740 1.113 1.00 0.00 O ATOM 448 CB ARG A 32 2.396 3.744 -0.029 1.00 0.00 C ATOM 449 CG ARG A 32 1.512 2.564 -0.401 1.00 0.00 C ATOM 450 CD ARG A 32 2.329 1.296 -0.594 1.00 0.00 C ATOM 451 NE ARG A 32 3.245 1.402 -1.727 1.00 0.00 N ATOM 452 CZ ARG A 32 2.878 1.207 -2.989 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.621 0.899 -3.278 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.770 1.321 -3.965 1.00 0.00 N ATOM 0 H ARG A 32 1.176 3.221 2.084 1.00 0.00 H new ATOM 0 HA ARG A 32 3.680 2.664 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.789 4.649 -0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.149 3.882 -0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.769 2.404 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.967 2.790 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.897 1.089 0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.657 0.452 -0.749 1.00 0.00 H new ATOM 0 HE ARG A 32 4.219 1.639 -1.539 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.933 0.811 -2.530 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.342 0.750 -4.248 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.738 1.558 -3.746 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.488 1.171 -4.934 1.00 0.00 H new ATOM 468 N GLY A 33 3.555 5.773 2.261 1.00 0.00 N ATOM 469 CA GLY A 33 4.371 6.940 2.544 1.00 0.00 C ATOM 470 C GLY A 33 5.697 6.579 3.183 1.00 0.00 C ATOM 471 O GLY A 33 6.750 7.050 2.752 1.00 0.00 O ATOM 0 H GLY A 33 2.609 5.810 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.554 7.485 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.823 7.611 3.206 1.00 0.00 H new ATOM 475 N ILE A 34 5.647 5.742 4.214 1.00 0.00 N ATOM 476 CA ILE A 34 6.853 5.319 4.914 1.00 0.00 C ATOM 477 C ILE A 34 7.978 5.010 3.931 1.00 0.00 C ATOM 478 O ILE A 34 9.158 5.088 4.277 1.00 0.00 O ATOM 479 CB ILE A 34 6.593 4.077 5.786 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.291 2.863 4.905 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.444 4.338 6.749 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.720 1.549 5.521 1.00 0.00 C ATOM 0 H ILE A 34 4.784 5.343 4.583 1.00 0.00 H new ATOM 0 HA ILE A 34 7.151 6.147 5.557 1.00 0.00 H new ATOM 0 HB ILE A 34 7.490 3.866 6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.221 2.828 4.703 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.793 2.986 3.945 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.272 3.451 7.359 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.695 5.179 7.395 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.541 4.571 6.184 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.475 0.732 4.842 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.795 1.564 5.698 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.199 1.403 6.467 1.00 0.00 H new ATOM 494 N HIS A 35 7.606 4.660 2.704 1.00 0.00 N ATOM 495 CA HIS A 35 8.583 4.341 1.670 1.00 0.00 C ATOM 496 C HIS A 35 9.144 5.613 1.042 1.00 0.00 C ATOM 497 O HIS A 35 10.353 5.739 0.842 1.00 0.00 O ATOM 498 CB HIS A 35 7.948 3.463 0.592 1.00 0.00 C ATOM 499 CG HIS A 35 7.556 2.103 1.081 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.475 1.693 1.787 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 8.317 0.974 0.860 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 6.601 0.339 1.975 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.721 -0.070 1.406 1.00 0.00 N flip ATOM 0 H HIS A 35 6.634 4.590 2.402 1.00 0.00 H new ATOM 0 HA HIS A 35 9.403 3.795 2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.065 3.967 0.198 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.649 3.354 -0.236 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.710 2.281 2.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.254 0.948 0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.899 -0.290 2.502 1.00 0.00 H new