USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 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 15 CYS SG : rot -141:sc= -2.69 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0821 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 152:sc= -0.694 (180deg=-2.05!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.316 K(o=-11,f=-15) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -7.87! C(o=-11!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.49 K(o=-0.49,f=-1.3) USER MOD Single : A 25 ASN :FLIP amide:sc= 1.55 F(o=0,f=1.6) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.596 -9.837 1.237 1.00 0.00 N ATOM 103 CA LYS A 11 -6.567 -8.830 0.824 1.00 0.00 C ATOM 104 C LYS A 11 -6.150 -8.180 -0.491 1.00 0.00 C ATOM 105 O LYS A 11 -4.985 -8.218 -0.888 1.00 0.00 O ATOM 106 CB LYS A 11 -6.716 -7.760 1.909 1.00 0.00 C ATOM 107 CG LYS A 11 -7.712 -8.129 2.994 1.00 0.00 C ATOM 108 CD LYS A 11 -7.927 -6.982 3.967 1.00 0.00 C ATOM 109 CE LYS A 11 -8.999 -7.316 4.993 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.487 -8.223 6.057 1.00 0.00 N ATOM 0 HA LYS A 11 -7.527 -9.325 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.743 -7.580 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.027 -6.824 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.663 -8.404 2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.354 -9.004 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.991 -6.756 4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.215 -6.086 3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.366 -6.396 5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.846 -7.785 4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.248 -8.426 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.160 -9.112 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.695 -7.765 6.552 1.00 0.00 H new ATOM 124 N PRO A 12 -7.122 -7.568 -1.184 1.00 0.00 N ATOM 125 CA PRO A 12 -6.879 -6.896 -2.464 1.00 0.00 C ATOM 126 C PRO A 12 -6.056 -5.622 -2.303 1.00 0.00 C ATOM 127 O PRO A 12 -5.791 -4.916 -3.277 1.00 0.00 O ATOM 128 CB PRO A 12 -8.287 -6.563 -2.963 1.00 0.00 C ATOM 129 CG PRO A 12 -9.117 -6.483 -1.728 1.00 0.00 C ATOM 130 CD PRO A 12 -8.533 -7.483 -0.770 1.00 0.00 C ATOM 0 HA PRO A 12 -6.306 -7.520 -3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.300 -5.621 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.659 -7.331 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.093 -5.478 -1.306 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.160 -6.713 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.629 -7.152 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.032 -8.449 -0.844 1.00 0.00 H new ATOM 138 N TYR A 13 -5.655 -5.334 -1.070 1.00 0.00 N ATOM 139 CA TYR A 13 -4.864 -4.144 -0.782 1.00 0.00 C ATOM 140 C TYR A 13 -3.616 -4.500 0.020 1.00 0.00 C ATOM 141 O TYR A 13 -3.615 -4.437 1.250 1.00 0.00 O ATOM 142 CB TYR A 13 -5.703 -3.121 -0.014 1.00 0.00 C ATOM 143 CG TYR A 13 -7.022 -2.798 -0.680 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.077 -2.456 -2.026 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.211 -2.832 0.036 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.279 -2.158 -2.638 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.418 -2.538 -0.568 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.447 -2.201 -1.905 1.00 0.00 C ATOM 149 OH TYR A 13 -10.647 -1.906 -2.511 1.00 0.00 O ATOM 0 H TYR A 13 -5.865 -5.909 -0.254 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.552 -3.708 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.895 -3.501 0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.127 -2.202 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.165 -2.423 -2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.192 -3.093 1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.304 -1.893 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.334 -2.572 0.004 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.372 -1.984 -1.856 1.00 0.00 H new ATOM 159 N LYS A 14 -2.554 -4.873 -0.685 1.00 0.00 N ATOM 160 CA LYS A 14 -1.297 -5.238 -0.042 1.00 0.00 C ATOM 161 C LYS A 14 -0.149 -4.381 -0.564 1.00 0.00 C ATOM 162 O LYS A 14 -0.069 -4.094 -1.759 1.00 0.00 O ATOM 163 CB LYS A 14 -0.991 -6.719 -0.278 1.00 0.00 C ATOM 164 CG LYS A 14 0.343 -7.163 0.297 1.00 0.00 C ATOM 165 CD LYS A 14 0.457 -8.678 0.336 1.00 0.00 C ATOM 166 CE LYS A 14 1.877 -9.122 0.653 1.00 0.00 C ATOM 167 NZ LYS A 14 2.717 -9.209 -0.574 1.00 0.00 N ATOM 0 H LYS A 14 -2.538 -4.931 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.401 -5.061 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.786 -7.320 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.999 -6.917 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.154 -6.752 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.457 -6.763 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.226 -9.076 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.151 -9.092 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.329 -8.420 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.852 -10.094 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.677 -9.515 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.300 -9.897 -1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.762 -8.276 -1.031 1.00 0.00 H new ATOM 181 N CYS A 15 0.738 -3.975 0.338 1.00 0.00 N ATOM 182 CA CYS A 15 1.883 -3.151 -0.032 1.00 0.00 C ATOM 183 C CYS A 15 3.046 -4.017 -0.506 1.00 0.00 C ATOM 184 O CYS A 15 3.644 -4.754 0.277 1.00 0.00 O ATOM 185 CB CYS A 15 2.323 -2.292 1.155 1.00 0.00 C ATOM 186 SG CYS A 15 3.651 -1.108 0.763 1.00 0.00 S ATOM 0 H CYS A 15 0.686 -4.203 1.331 1.00 0.00 H new ATOM 0 HA CYS A 15 1.581 -2.499 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.460 -1.743 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.660 -2.947 1.959 1.00 0.00 H new ATOM 0 HG CYS A 15 4.488 -1.050 1.756 1.00 0.00 H new ATOM 191 N ASN A 16 3.361 -3.923 -1.794 1.00 0.00 N ATOM 192 CA ASN A 16 4.452 -4.698 -2.373 1.00 0.00 C ATOM 193 C ASN A 16 5.793 -4.275 -1.782 1.00 0.00 C ATOM 194 O ASN A 16 6.673 -5.105 -1.559 1.00 0.00 O ATOM 195 CB ASN A 16 4.476 -4.527 -3.893 1.00 0.00 C ATOM 196 CG ASN A 16 3.191 -4.996 -4.548 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.229 -4.237 -4.668 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.169 -6.253 -4.975 1.00 0.00 N ATOM 0 H ASN A 16 2.876 -3.318 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 16 4.285 -5.748 -2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.642 -3.477 -4.135 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.316 -5.086 -4.306 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.332 -6.625 -5.423 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.990 -6.847 -4.855 1.00 0.00 H new ATOM 205 N GLU A 17 5.940 -2.978 -1.530 1.00 0.00 N ATOM 206 CA GLU A 17 7.174 -2.445 -0.965 1.00 0.00 C ATOM 207 C GLU A 17 7.692 -3.344 0.155 1.00 0.00 C ATOM 208 O GLU A 17 8.807 -3.862 0.084 1.00 0.00 O ATOM 209 CB GLU A 17 6.948 -1.029 -0.432 1.00 0.00 C ATOM 210 CG GLU A 17 6.450 -0.055 -1.487 1.00 0.00 C ATOM 211 CD GLU A 17 7.334 -0.025 -2.718 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.527 -0.376 -2.600 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.834 0.348 -3.800 1.00 0.00 O ATOM 0 H GLU A 17 5.220 -2.277 -1.708 1.00 0.00 H new ATOM 0 HA GLU A 17 7.921 -2.412 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.227 -1.068 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.882 -0.653 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.436 -0.329 -1.779 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.399 0.945 -1.057 1.00 0.00 H new ATOM 220 N CYS A 18 6.875 -3.524 1.187 1.00 0.00 N ATOM 221 CA CYS A 18 7.249 -4.358 2.323 1.00 0.00 C ATOM 222 C CYS A 18 6.436 -5.649 2.340 1.00 0.00 C ATOM 223 O CYS A 18 6.987 -6.741 2.473 1.00 0.00 O ATOM 224 CB CYS A 18 7.044 -3.595 3.633 1.00 0.00 C ATOM 225 SG CYS A 18 5.370 -2.906 3.837 1.00 0.00 S ATOM 0 H CYS A 18 5.949 -3.103 1.260 1.00 0.00 H new ATOM 0 HA CYS A 18 8.304 -4.615 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.254 -4.264 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.769 -2.783 3.685 1.00 0.00 H new ATOM 0 HG CYS A 18 5.294 -2.281 4.974 1.00 0.00 H new ATOM 230 N GLY A 19 5.120 -5.515 2.205 1.00 0.00 N ATOM 231 CA GLY A 19 4.252 -6.678 2.207 1.00 0.00 C ATOM 232 C GLY A 19 3.250 -6.651 3.345 1.00 0.00 C ATOM 233 O GLY A 19 3.253 -7.531 4.206 1.00 0.00 O ATOM 0 H GLY A 19 4.640 -4.622 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.718 -6.731 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.859 -7.580 2.282 1.00 0.00 H new ATOM 237 N LYS A 20 2.391 -5.638 3.351 1.00 0.00 N ATOM 238 CA LYS A 20 1.379 -5.498 4.391 1.00 0.00 C ATOM 239 C LYS A 20 0.001 -5.262 3.782 1.00 0.00 C ATOM 240 O LYS A 20 -0.167 -4.403 2.916 1.00 0.00 O ATOM 241 CB LYS A 20 1.738 -4.344 5.330 1.00 0.00 C ATOM 242 CG LYS A 20 1.049 -4.421 6.681 1.00 0.00 C ATOM 243 CD LYS A 20 1.753 -3.560 7.716 1.00 0.00 C ATOM 244 CE LYS A 20 2.894 -4.312 8.383 1.00 0.00 C ATOM 245 NZ LYS A 20 4.126 -4.306 7.546 1.00 0.00 N ATOM 0 H LYS A 20 2.375 -4.901 2.646 1.00 0.00 H new ATOM 0 HA LYS A 20 1.350 -6.426 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.817 -4.333 5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.474 -3.401 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.013 -4.097 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.028 -5.456 7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.139 -2.659 7.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.036 -3.239 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.110 -3.860 9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.589 -5.341 8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.963 -4.378 8.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.105 -5.114 6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.171 -3.421 7.001 1.00 0.00 H new ATOM 259 N VAL A 21 -0.983 -6.028 4.240 1.00 0.00 N ATOM 260 CA VAL A 21 -2.347 -5.900 3.742 1.00 0.00 C ATOM 261 C VAL A 21 -3.193 -5.036 4.671 1.00 0.00 C ATOM 262 O VAL A 21 -2.950 -4.980 5.876 1.00 0.00 O ATOM 263 CB VAL A 21 -3.020 -7.277 3.586 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.354 -8.073 2.473 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.977 -8.042 4.900 1.00 0.00 C ATOM 0 H VAL A 21 -0.861 -6.744 4.956 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.283 -5.422 2.764 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.065 -7.124 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.842 -9.043 2.377 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.442 -7.528 1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.300 -8.219 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.457 -9.012 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.940 -8.187 5.203 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.503 -7.476 5.668 1.00 0.00 H new ATOM 275 N PHE A 22 -4.188 -4.364 4.102 1.00 0.00 N ATOM 276 CA PHE A 22 -5.071 -3.501 4.879 1.00 0.00 C ATOM 277 C PHE A 22 -6.532 -3.750 4.516 1.00 0.00 C ATOM 278 O PHE A 22 -6.837 -4.271 3.443 1.00 0.00 O ATOM 279 CB PHE A 22 -4.718 -2.031 4.644 1.00 0.00 C ATOM 280 CG PHE A 22 -3.338 -1.664 5.109 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.227 -1.984 4.346 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.152 -0.998 6.310 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.956 -1.647 4.772 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.883 -0.659 6.742 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.784 -0.983 5.971 1.00 0.00 C ATOM 0 H PHE A 22 -4.403 -4.400 3.106 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.932 -3.736 5.934 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.805 -1.810 3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.445 -1.404 5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.355 -2.503 3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.008 -0.741 6.916 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.098 -1.903 4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.751 -0.142 7.681 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.208 -0.718 6.305 1.00 0.00 H new ATOM 295 N THR A 23 -7.432 -3.373 5.418 1.00 0.00 N ATOM 296 CA THR A 23 -8.861 -3.556 5.196 1.00 0.00 C ATOM 297 C THR A 23 -9.402 -2.520 4.218 1.00 0.00 C ATOM 298 O THR A 23 -10.165 -2.849 3.310 1.00 0.00 O ATOM 299 CB THR A 23 -9.651 -3.463 6.514 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.055 -3.578 6.253 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.368 -2.148 7.223 1.00 0.00 C ATOM 0 H THR A 23 -7.196 -2.939 6.310 1.00 0.00 H new ATOM 0 HA THR A 23 -8.990 -4.553 4.774 1.00 0.00 H new ATOM 0 HB THR A 23 -9.334 -4.281 7.160 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.550 -3.519 7.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.937 -2.105 8.151 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.304 -2.077 7.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.660 -1.318 6.580 1.00 0.00 H new ATOM 309 N GLN A 24 -9.002 -1.267 4.409 1.00 0.00 N ATOM 310 CA GLN A 24 -9.448 -0.182 3.542 1.00 0.00 C ATOM 311 C GLN A 24 -8.354 0.209 2.554 1.00 0.00 C ATOM 312 O GLN A 24 -7.173 -0.041 2.789 1.00 0.00 O ATOM 313 CB GLN A 24 -9.854 1.032 4.379 1.00 0.00 C ATOM 314 CG GLN A 24 -11.174 0.852 5.111 1.00 0.00 C ATOM 315 CD GLN A 24 -12.349 0.694 4.167 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.570 -0.379 3.606 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.111 1.767 3.985 1.00 0.00 N ATOM 0 H GLN A 24 -8.370 -0.978 5.156 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.313 -0.532 2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.070 1.240 5.107 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.925 1.904 3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.111 -0.025 5.756 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.346 1.712 5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.891 2.637 4.470 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.916 1.721 3.360 1.00 0.00 H new ATOM 326 N ASN A 25 -8.757 0.824 1.446 1.00 0.00 N ATOM 327 CA ASN A 25 -7.811 1.249 0.421 1.00 0.00 C ATOM 328 C ASN A 25 -7.079 2.518 0.849 1.00 0.00 C ATOM 329 O ASN A 25 -5.854 2.599 0.761 1.00 0.00 O ATOM 330 CB ASN A 25 -8.537 1.488 -0.904 1.00 0.00 C ATOM 331 CG ASN A 25 -7.577 1.705 -2.058 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.304 2.966 -2.372 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -7.087 0.749 -2.660 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.732 1.039 1.236 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.077 0.455 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.178 0.634 -1.123 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.187 2.357 -0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.325 -0.204 -2.384 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.443 0.910 -3.434 1.00 0.00 H new ATOM 340 N SER A 26 -7.839 3.505 1.313 1.00 0.00 N ATOM 341 CA SER A 26 -7.263 4.771 1.752 1.00 0.00 C ATOM 342 C SER A 26 -6.101 4.535 2.712 1.00 0.00 C ATOM 343 O SER A 26 -5.029 5.123 2.563 1.00 0.00 O ATOM 344 CB SER A 26 -8.330 5.633 2.428 1.00 0.00 C ATOM 345 OG SER A 26 -9.010 4.907 3.437 1.00 0.00 O ATOM 0 H SER A 26 -8.854 3.453 1.395 1.00 0.00 H new ATOM 0 HA SER A 26 -6.886 5.294 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.865 6.518 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.045 5.983 1.683 1.00 0.00 H new ATOM 0 HG SER A 26 -9.685 5.481 3.854 1.00 0.00 H new ATOM 351 N HIS A 27 -6.321 3.671 3.698 1.00 0.00 N ATOM 352 CA HIS A 27 -5.292 3.356 4.683 1.00 0.00 C ATOM 353 C HIS A 27 -3.990 2.952 3.998 1.00 0.00 C ATOM 354 O HIS A 27 -2.943 3.561 4.223 1.00 0.00 O ATOM 355 CB HIS A 27 -5.767 2.233 5.605 1.00 0.00 C ATOM 356 CG HIS A 27 -6.559 2.718 6.780 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.721 1.981 7.934 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.234 3.874 6.976 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.464 2.662 8.789 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.788 3.815 8.232 1.00 0.00 N ATOM 0 H HIS A 27 -7.202 3.177 3.836 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.106 4.250 5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.376 1.535 5.030 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.900 1.679 5.965 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.321 4.691 6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.756 2.332 9.775 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.357 4.543 8.664 1.00 0.00 H new ATOM 368 N LEU A 28 -4.062 1.922 3.163 1.00 0.00 N ATOM 369 CA LEU A 28 -2.888 1.436 2.445 1.00 0.00 C ATOM 370 C LEU A 28 -2.175 2.578 1.729 1.00 0.00 C ATOM 371 O LEU A 28 -0.971 2.774 1.896 1.00 0.00 O ATOM 372 CB LEU A 28 -3.292 0.360 1.436 1.00 0.00 C ATOM 373 CG LEU A 28 -2.199 -0.099 0.470 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.200 -0.997 1.183 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.810 -0.820 -0.723 1.00 0.00 C ATOM 0 H LEU A 28 -4.920 1.407 2.966 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.201 1.004 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.651 -0.510 1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.132 0.736 0.851 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.670 0.781 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.430 -1.314 0.480 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.739 -0.448 2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.715 -1.873 1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.018 -1.140 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.365 -1.692 -0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.486 -0.146 -1.249 1.00 0.00 H new ATOM 387 N VAL A 29 -2.927 3.332 0.933 1.00 0.00 N ATOM 388 CA VAL A 29 -2.368 4.458 0.194 1.00 0.00 C ATOM 389 C VAL A 29 -1.413 5.266 1.065 1.00 0.00 C ATOM 390 O VAL A 29 -0.262 5.496 0.693 1.00 0.00 O ATOM 391 CB VAL A 29 -3.476 5.388 -0.334 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.872 6.590 -1.044 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.414 4.627 -1.259 1.00 0.00 C ATOM 0 H VAL A 29 -3.925 3.183 0.783 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.820 4.042 -0.652 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.056 5.752 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.670 7.235 -1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.246 7.147 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.266 6.250 -1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.191 5.299 -1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.850 4.232 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.874 3.803 -0.713 1.00 0.00 H new ATOM 403 N ARG A 30 -1.897 5.694 2.226 1.00 0.00 N ATOM 404 CA ARG A 30 -1.087 6.478 3.149 1.00 0.00 C ATOM 405 C ARG A 30 0.167 5.710 3.559 1.00 0.00 C ATOM 406 O ARG A 30 1.278 6.237 3.496 1.00 0.00 O ATOM 407 CB ARG A 30 -1.901 6.845 4.391 1.00 0.00 C ATOM 408 CG ARG A 30 -2.817 8.041 4.187 1.00 0.00 C ATOM 409 CD ARG A 30 -3.590 8.373 5.454 1.00 0.00 C ATOM 410 NE ARG A 30 -4.652 9.345 5.208 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.165 10.127 6.152 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.716 10.051 7.397 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.129 10.987 5.850 1.00 0.00 N ATOM 0 H ARG A 30 -2.847 5.511 2.550 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.783 7.392 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.501 5.985 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.218 7.057 5.213 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.227 8.905 3.883 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.516 7.831 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.022 7.460 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.904 8.767 6.204 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.020 9.428 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.975 9.391 7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.112 10.653 8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.477 11.048 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.523 11.587 6.575 1.00 0.00 H new ATOM 427 N HIS A 31 -0.020 4.463 3.979 1.00 0.00 N ATOM 428 CA HIS A 31 1.095 3.623 4.399 1.00 0.00 C ATOM 429 C HIS A 31 2.249 3.714 3.405 1.00 0.00 C ATOM 430 O HIS A 31 3.383 4.008 3.781 1.00 0.00 O ATOM 431 CB HIS A 31 0.641 2.169 4.540 1.00 0.00 C ATOM 432 CG HIS A 31 1.774 1.193 4.617 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.256 0.690 5.807 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.521 0.625 3.641 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.250 -0.143 5.560 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.431 -0.201 4.253 1.00 0.00 N ATOM 0 H HIS A 31 -0.933 4.012 4.037 1.00 0.00 H new ATOM 0 HA HIS A 31 1.444 3.982 5.367 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.028 2.074 5.437 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.007 1.911 3.692 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.420 0.791 2.579 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.819 -0.685 6.301 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.133 -0.767 3.776 1.00 0.00 H new ATOM 444 N ARG A 32 1.950 3.458 2.135 1.00 0.00 N ATOM 445 CA ARG A 32 2.963 3.509 1.087 1.00 0.00 C ATOM 446 C ARG A 32 3.963 4.630 1.352 1.00 0.00 C ATOM 447 O ARG A 32 5.139 4.521 1.006 1.00 0.00 O ATOM 448 CB ARG A 32 2.304 3.712 -0.279 1.00 0.00 C ATOM 449 CG ARG A 32 1.429 2.546 -0.712 1.00 0.00 C ATOM 450 CD ARG A 32 2.263 1.323 -1.058 1.00 0.00 C ATOM 451 NE ARG A 32 2.934 1.465 -2.348 1.00 0.00 N ATOM 452 CZ ARG A 32 2.361 1.175 -3.510 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.112 0.730 -3.545 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.036 1.331 -4.642 1.00 0.00 N ATOM 0 H ARG A 32 1.016 3.213 1.807 1.00 0.00 H new ATOM 0 HA ARG A 32 3.499 2.560 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.699 4.618 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.080 3.871 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.731 2.297 0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.833 2.838 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.007 1.159 -0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.623 0.441 -1.078 1.00 0.00 H new ATOM 0 HE ARG A 32 3.895 1.806 -2.356 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.589 0.610 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.675 0.508 -4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.996 1.674 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.594 1.108 -5.534 1.00 0.00 H new ATOM 468 N GLY A 33 3.487 5.708 1.968 1.00 0.00 N ATOM 469 CA GLY A 33 4.353 6.834 2.268 1.00 0.00 C ATOM 470 C GLY A 33 5.684 6.402 2.851 1.00 0.00 C ATOM 471 O GLY A 33 6.742 6.782 2.347 1.00 0.00 O ATOM 0 H GLY A 33 2.518 5.822 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.527 7.407 1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.850 7.498 2.971 1.00 0.00 H new ATOM 475 N ILE A 34 5.633 5.609 3.915 1.00 0.00 N ATOM 476 CA ILE A 34 6.844 5.126 4.567 1.00 0.00 C ATOM 477 C ILE A 34 7.929 4.806 3.544 1.00 0.00 C ATOM 478 O ILE A 34 9.118 4.984 3.808 1.00 0.00 O ATOM 479 CB ILE A 34 6.566 3.870 5.413 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.311 2.664 4.507 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.380 4.105 6.337 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.276 1.347 5.250 1.00 0.00 C ATOM 0 H ILE A 34 4.766 5.287 4.344 1.00 0.00 H new ATOM 0 HA ILE A 34 7.190 5.926 5.222 1.00 0.00 H new ATOM 0 HB ILE A 34 7.443 3.662 6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.363 2.804 3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.089 2.621 3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.196 3.208 6.928 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.597 4.940 7.003 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.496 4.335 5.743 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.091 0.536 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.232 1.184 5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.479 1.370 5.994 1.00 0.00 H new ATOM 494 N HIS A 35 7.510 4.335 2.374 1.00 0.00 N ATOM 495 CA HIS A 35 8.446 3.992 1.308 1.00 0.00 C ATOM 496 C HIS A 35 8.675 5.183 0.383 1.00 0.00 C ATOM 497 O HIS A 35 8.178 5.212 -0.744 1.00 0.00 O ATOM 498 CB HIS A 35 7.923 2.800 0.506 1.00 0.00 C ATOM 499 CG HIS A 35 7.475 1.654 1.359 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.348 0.858 2.070 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.236 1.173 1.615 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.666 -0.065 2.724 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.382 0.105 2.466 1.00 0.00 N ATOM 0 H HIS A 35 6.529 4.182 2.140 1.00 0.00 H new ATOM 0 HA HIS A 35 9.398 3.722 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.089 3.128 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.706 2.455 -0.169 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.362 0.965 2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.306 1.557 1.223 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.087 -0.829 3.361 1.00 0.00 H new