USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.857 X(o=-0.86,f=-0.41) USER MOD Set 2.1: A 15 CYS SG : rot -29:sc= -0.745 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= 0.093 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.46 K(o=-8.9,f=-11) USER MOD Set 2.4: A 35 HIS :FLIP no HE2:sc= -6.82! C(o=-11!,f=-8.9!) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.487 (180deg=-1.33) 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= 0.0067 X(o=0.0067,f=-0.31) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0603 K(o=-0.06,f=-0.74) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.858 -10.955 1.111 1.00 0.00 N ATOM 103 CA LYS A 11 -6.419 -9.624 0.906 1.00 0.00 C ATOM 104 C LYS A 11 -6.039 -9.080 -0.467 1.00 0.00 C ATOM 105 O LYS A 11 -4.888 -9.160 -0.897 1.00 0.00 O ATOM 106 CB LYS A 11 -5.932 -8.669 1.998 1.00 0.00 C ATOM 107 CG LYS A 11 -6.924 -7.568 2.330 1.00 0.00 C ATOM 108 CD LYS A 11 -8.215 -8.133 2.897 1.00 0.00 C ATOM 109 CE LYS A 11 -9.110 -7.034 3.448 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.676 -6.591 4.802 1.00 0.00 N ATOM 0 HA LYS A 11 -7.505 -9.702 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.721 -9.241 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.993 -8.216 1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.479 -6.881 3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.142 -6.991 1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.747 -8.680 2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.985 -8.847 3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.101 -6.183 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.138 -7.393 3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.475 -6.142 5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.351 -7.414 5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.898 -5.907 4.711 1.00 0.00 H new ATOM 124 N PRO A 12 -7.027 -8.510 -1.173 1.00 0.00 N ATOM 125 CA PRO A 12 -6.820 -7.939 -2.507 1.00 0.00 C ATOM 126 C PRO A 12 -5.981 -6.666 -2.468 1.00 0.00 C ATOM 127 O PRO A 12 -5.554 -6.161 -3.507 1.00 0.00 O ATOM 128 CB PRO A 12 -8.241 -7.629 -2.985 1.00 0.00 C ATOM 129 CG PRO A 12 -9.030 -7.447 -1.734 1.00 0.00 C ATOM 130 CD PRO A 12 -8.423 -8.379 -0.722 1.00 0.00 C ATOM 0 HA PRO A 12 -6.275 -8.619 -3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.264 -6.731 -3.602 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.641 -8.442 -3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.983 -6.414 -1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.082 -7.681 -1.898 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.483 -7.971 0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.932 -9.342 -0.707 1.00 0.00 H new ATOM 138 N TYR A 13 -5.749 -6.152 -1.266 1.00 0.00 N ATOM 139 CA TYR A 13 -4.963 -4.937 -1.093 1.00 0.00 C ATOM 140 C TYR A 13 -3.697 -5.217 -0.289 1.00 0.00 C ATOM 141 O TYR A 13 -3.757 -5.516 0.904 1.00 0.00 O ATOM 142 CB TYR A 13 -5.796 -3.860 -0.394 1.00 0.00 C ATOM 143 CG TYR A 13 -6.930 -3.328 -1.241 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.734 -2.256 -2.103 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.196 -3.895 -1.178 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.767 -1.765 -2.879 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.235 -3.412 -1.951 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.015 -2.347 -2.799 1.00 0.00 C ATOM 149 OH TYR A 13 -10.047 -1.862 -3.569 1.00 0.00 O ATOM 0 H TYR A 13 -6.094 -6.558 -0.396 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.673 -4.579 -2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.205 -4.271 0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.144 -3.033 -0.114 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.758 -1.799 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.372 -4.728 -0.513 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.598 -0.931 -3.544 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.213 -3.866 -1.891 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.858 -2.383 -3.395 1.00 0.00 H new ATOM 159 N LYS A 14 -2.549 -5.116 -0.951 1.00 0.00 N ATOM 160 CA LYS A 14 -1.267 -5.356 -0.301 1.00 0.00 C ATOM 161 C LYS A 14 -0.210 -4.378 -0.805 1.00 0.00 C ATOM 162 O LYS A 14 -0.136 -4.089 -2.000 1.00 0.00 O ATOM 163 CB LYS A 14 -0.806 -6.794 -0.551 1.00 0.00 C ATOM 164 CG LYS A 14 0.180 -7.305 0.485 1.00 0.00 C ATOM 165 CD LYS A 14 0.663 -8.707 0.152 1.00 0.00 C ATOM 166 CE LYS A 14 1.722 -9.180 1.135 1.00 0.00 C ATOM 167 NZ LYS A 14 1.118 -9.841 2.326 1.00 0.00 N ATOM 0 H LYS A 14 -2.481 -4.869 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.397 -5.203 0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.677 -7.449 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.347 -6.853 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.033 -6.629 0.541 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.291 -7.305 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.181 -9.396 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.071 -8.722 -0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.396 -9.876 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.324 -8.330 1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.873 -10.149 2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.495 -9.169 2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.565 -10.667 2.021 1.00 0.00 H new ATOM 181 N CYS A 15 0.607 -3.872 0.113 1.00 0.00 N ATOM 182 CA CYS A 15 1.661 -2.927 -0.238 1.00 0.00 C ATOM 183 C CYS A 15 2.748 -3.607 -1.065 1.00 0.00 C ATOM 184 O CYS A 15 3.403 -4.540 -0.601 1.00 0.00 O ATOM 185 CB CYS A 15 2.271 -2.320 1.026 1.00 0.00 C ATOM 186 SG CYS A 15 3.450 -0.968 0.707 1.00 0.00 S ATOM 0 H CYS A 15 0.559 -4.101 1.106 1.00 0.00 H new ATOM 0 HA CYS A 15 1.217 -2.132 -0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.468 -1.945 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.778 -3.106 1.585 1.00 0.00 H new ATOM 0 HG CYS A 15 4.018 -1.151 -0.448 1.00 0.00 H new ATOM 191 N ASN A 16 2.934 -3.133 -2.292 1.00 0.00 N ATOM 192 CA ASN A 16 3.942 -3.695 -3.184 1.00 0.00 C ATOM 193 C ASN A 16 5.317 -3.098 -2.897 1.00 0.00 C ATOM 194 O ASN A 16 6.102 -2.856 -3.812 1.00 0.00 O ATOM 195 CB ASN A 16 3.559 -3.442 -4.644 1.00 0.00 C ATOM 196 CG ASN A 16 2.080 -3.656 -4.899 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.269 -2.747 -4.717 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.721 -4.862 -5.322 1.00 0.00 N ATOM 0 H ASN A 16 2.400 -2.361 -2.692 1.00 0.00 H new ATOM 0 HA ASN A 16 3.988 -4.770 -3.008 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.828 -2.421 -4.916 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.136 -4.106 -5.288 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.739 -5.065 -5.510 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.427 -5.585 -5.459 1.00 0.00 H new ATOM 205 N GLU A 17 5.599 -2.865 -1.619 1.00 0.00 N ATOM 206 CA GLU A 17 6.879 -2.297 -1.212 1.00 0.00 C ATOM 207 C GLU A 17 7.490 -3.099 -0.066 1.00 0.00 C ATOM 208 O GLU A 17 8.683 -3.406 -0.075 1.00 0.00 O ATOM 209 CB GLU A 17 6.702 -0.837 -0.789 1.00 0.00 C ATOM 210 CG GLU A 17 6.145 0.051 -1.889 1.00 0.00 C ATOM 211 CD GLU A 17 7.225 0.591 -2.806 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.131 1.292 -2.307 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.165 0.314 -4.022 1.00 0.00 O ATOM 0 H GLU A 17 4.959 -3.060 -0.849 1.00 0.00 H new ATOM 0 HA GLU A 17 7.556 -2.342 -2.065 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.036 -0.795 0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.665 -0.441 -0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.424 -0.516 -2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.605 0.884 -1.440 1.00 0.00 H new ATOM 220 N CYS A 18 6.665 -3.435 0.919 1.00 0.00 N ATOM 221 CA CYS A 18 7.122 -4.200 2.073 1.00 0.00 C ATOM 222 C CYS A 18 6.370 -5.524 2.181 1.00 0.00 C ATOM 223 O CYS A 18 6.974 -6.579 2.373 1.00 0.00 O ATOM 224 CB CYS A 18 6.934 -3.389 3.357 1.00 0.00 C ATOM 225 SG CYS A 18 5.237 -2.775 3.606 1.00 0.00 S ATOM 0 H CYS A 18 5.675 -3.189 0.941 1.00 0.00 H new ATOM 0 HA CYS A 18 8.182 -4.414 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.214 -4.008 4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.618 -2.540 3.341 1.00 0.00 H new ATOM 0 HG CYS A 18 4.819 -2.200 2.517 1.00 0.00 H new ATOM 230 N GLY A 19 5.048 -5.460 2.055 1.00 0.00 N ATOM 231 CA GLY A 19 4.235 -6.659 2.141 1.00 0.00 C ATOM 232 C GLY A 19 3.266 -6.620 3.305 1.00 0.00 C ATOM 233 O GLY A 19 3.419 -7.363 4.275 1.00 0.00 O ATOM 0 H GLY A 19 4.525 -4.599 1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.678 -6.784 1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.885 -7.528 2.242 1.00 0.00 H new ATOM 237 N LYS A 20 2.265 -5.751 3.212 1.00 0.00 N ATOM 238 CA LYS A 20 1.266 -5.618 4.265 1.00 0.00 C ATOM 239 C LYS A 20 -0.113 -5.341 3.675 1.00 0.00 C ATOM 240 O LYS A 20 -0.267 -4.482 2.807 1.00 0.00 O ATOM 241 CB LYS A 20 1.657 -4.493 5.227 1.00 0.00 C ATOM 242 CG LYS A 20 1.142 -4.696 6.641 1.00 0.00 C ATOM 243 CD LYS A 20 1.511 -3.529 7.542 1.00 0.00 C ATOM 244 CE LYS A 20 0.876 -3.664 8.917 1.00 0.00 C ATOM 245 NZ LYS A 20 -0.566 -3.292 8.901 1.00 0.00 N ATOM 0 H LYS A 20 2.124 -5.128 2.417 1.00 0.00 H new ATOM 0 HA LYS A 20 1.224 -6.559 4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.744 -4.410 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.274 -3.548 4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.058 -4.813 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.555 -5.618 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.595 -3.476 7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.188 -2.596 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.982 -4.691 9.267 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.407 -3.029 9.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.962 -3.397 9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.666 -2.304 8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.078 -3.914 8.243 1.00 0.00 H new ATOM 259 N VAL A 21 -1.114 -6.072 4.154 1.00 0.00 N ATOM 260 CA VAL A 21 -2.481 -5.903 3.676 1.00 0.00 C ATOM 261 C VAL A 21 -3.255 -4.930 4.558 1.00 0.00 C ATOM 262 O VAL A 21 -2.878 -4.677 5.702 1.00 0.00 O ATOM 263 CB VAL A 21 -3.231 -7.248 3.633 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.614 -8.170 2.592 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.229 -7.903 5.006 1.00 0.00 C ATOM 0 H VAL A 21 -1.004 -6.787 4.873 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.415 -5.500 2.665 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.266 -7.059 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.157 -9.115 2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.673 -7.701 1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.570 -8.355 2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.763 -8.852 4.957 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.201 -8.081 5.323 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.721 -7.246 5.723 1.00 0.00 H new ATOM 275 N PHE A 22 -4.342 -4.387 4.018 1.00 0.00 N ATOM 276 CA PHE A 22 -5.170 -3.441 4.755 1.00 0.00 C ATOM 277 C PHE A 22 -6.648 -3.648 4.436 1.00 0.00 C ATOM 278 O PHE A 22 -6.998 -4.329 3.472 1.00 0.00 O ATOM 279 CB PHE A 22 -4.761 -2.004 4.422 1.00 0.00 C ATOM 280 CG PHE A 22 -3.334 -1.691 4.771 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.305 -2.036 3.910 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.022 -1.052 5.960 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.991 -1.749 4.229 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.710 -0.763 6.284 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.693 -1.111 5.417 1.00 0.00 C ATOM 0 H PHE A 22 -4.669 -4.587 3.073 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.018 -3.617 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.913 -1.829 3.357 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.417 -1.315 4.955 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.532 -2.535 2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.813 -0.777 6.642 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.198 -2.024 3.549 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.480 -0.265 7.215 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.333 -0.885 5.667 1.00 0.00 H new ATOM 295 N THR A 23 -7.513 -3.055 5.254 1.00 0.00 N ATOM 296 CA THR A 23 -8.952 -3.174 5.061 1.00 0.00 C ATOM 297 C THR A 23 -9.470 -2.104 4.108 1.00 0.00 C ATOM 298 O THR A 23 -10.379 -2.353 3.316 1.00 0.00 O ATOM 299 CB THR A 23 -9.709 -3.065 6.399 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.121 -3.124 6.168 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.360 -1.768 7.113 1.00 0.00 C ATOM 0 H THR A 23 -7.241 -2.487 6.057 1.00 0.00 H new ATOM 0 HA THR A 23 -9.132 -4.158 4.629 1.00 0.00 H new ATOM 0 HB THR A 23 -9.409 -3.901 7.031 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.595 -3.055 7.023 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.906 -1.713 8.055 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.289 -1.739 7.312 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.635 -0.921 6.484 1.00 0.00 H new ATOM 309 N GLN A 24 -8.887 -0.912 4.190 1.00 0.00 N ATOM 310 CA GLN A 24 -9.291 0.196 3.333 1.00 0.00 C ATOM 311 C GLN A 24 -8.124 0.675 2.476 1.00 0.00 C ATOM 312 O GLN A 24 -6.986 0.737 2.938 1.00 0.00 O ATOM 313 CB GLN A 24 -9.826 1.353 4.179 1.00 0.00 C ATOM 314 CG GLN A 24 -11.323 1.280 4.433 1.00 0.00 C ATOM 315 CD GLN A 24 -11.664 0.509 5.693 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.210 0.850 6.785 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.468 -0.537 5.547 1.00 0.00 N ATOM 0 H GLN A 24 -8.134 -0.689 4.841 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.082 -0.158 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.304 1.364 5.136 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.596 2.294 3.679 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.724 2.290 4.510 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.810 0.808 3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.821 -0.784 4.622 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.733 -1.094 6.359 1.00 0.00 H new ATOM 326 N ASN A 25 -8.416 1.011 1.223 1.00 0.00 N ATOM 327 CA ASN A 25 -7.390 1.483 0.300 1.00 0.00 C ATOM 328 C ASN A 25 -6.679 2.712 0.859 1.00 0.00 C ATOM 329 O ASN A 25 -5.452 2.802 0.820 1.00 0.00 O ATOM 330 CB ASN A 25 -8.011 1.813 -1.059 1.00 0.00 C ATOM 331 CG ASN A 25 -7.052 2.560 -1.966 1.00 0.00 C ATOM 332 OD1 ASN A 25 -5.961 2.077 -2.268 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.457 3.747 -2.405 1.00 0.00 N ATOM 0 H ASN A 25 -9.354 0.965 0.824 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.656 0.687 0.173 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.323 0.890 -1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.908 2.414 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.855 4.297 -3.018 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.370 4.109 -2.129 1.00 0.00 H new ATOM 340 N SER A 26 -7.459 3.654 1.379 1.00 0.00 N ATOM 341 CA SER A 26 -6.904 4.879 1.943 1.00 0.00 C ATOM 342 C SER A 26 -5.724 4.570 2.860 1.00 0.00 C ATOM 343 O SER A 26 -4.657 5.172 2.741 1.00 0.00 O ATOM 344 CB SER A 26 -7.981 5.642 2.718 1.00 0.00 C ATOM 345 OG SER A 26 -8.923 6.229 1.838 1.00 0.00 O ATOM 0 H SER A 26 -8.476 3.593 1.422 1.00 0.00 H new ATOM 0 HA SER A 26 -6.549 5.500 1.121 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.491 4.963 3.402 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.515 6.417 3.327 1.00 0.00 H new ATOM 0 HG SER A 26 -9.601 6.709 2.358 1.00 0.00 H new ATOM 351 N HIS A 27 -5.925 3.627 3.774 1.00 0.00 N ATOM 352 CA HIS A 27 -4.879 3.236 4.712 1.00 0.00 C ATOM 353 C HIS A 27 -3.601 2.852 3.971 1.00 0.00 C ATOM 354 O HIS A 27 -2.541 3.435 4.197 1.00 0.00 O ATOM 355 CB HIS A 27 -5.351 2.067 5.578 1.00 0.00 C ATOM 356 CG HIS A 27 -6.272 2.476 6.686 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.173 1.980 7.968 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.312 3.342 6.698 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.114 2.521 8.721 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.819 3.352 7.974 1.00 0.00 N ATOM 0 H HIS A 27 -6.803 3.119 3.885 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.664 4.090 5.354 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.858 1.338 4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.481 1.568 6.005 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.675 3.918 5.860 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.279 2.318 9.769 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.611 3.910 8.293 1.00 0.00 H new ATOM 368 N LEU A 28 -3.710 1.867 3.086 1.00 0.00 N ATOM 369 CA LEU A 28 -2.563 1.404 2.312 1.00 0.00 C ATOM 370 C LEU A 28 -1.910 2.560 1.563 1.00 0.00 C ATOM 371 O LEU A 28 -0.699 2.764 1.649 1.00 0.00 O ATOM 372 CB LEU A 28 -2.995 0.319 1.324 1.00 0.00 C ATOM 373 CG LEU A 28 -1.935 -0.131 0.317 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.753 -0.765 1.034 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.535 -1.103 -0.689 1.00 0.00 C ATOM 0 H LEU A 28 -4.580 1.374 2.887 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.832 0.986 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.322 -0.552 1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.861 0.683 0.772 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.578 0.746 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.009 -1.079 0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.308 -0.039 1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.093 -1.632 1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.767 -1.413 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.919 -1.978 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.349 -0.615 -1.226 1.00 0.00 H new ATOM 387 N VAL A 29 -2.720 3.317 0.829 1.00 0.00 N ATOM 388 CA VAL A 29 -2.221 4.455 0.067 1.00 0.00 C ATOM 389 C VAL A 29 -1.307 5.328 0.919 1.00 0.00 C ATOM 390 O VAL A 29 -0.170 5.610 0.538 1.00 0.00 O ATOM 391 CB VAL A 29 -3.377 5.317 -0.475 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.836 6.526 -1.224 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.286 4.488 -1.369 1.00 0.00 C ATOM 0 H VAL A 29 -3.725 3.162 0.746 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.654 4.051 -0.772 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.966 5.676 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.667 7.123 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.230 7.131 -0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.223 6.191 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.097 5.113 -1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.712 4.097 -2.209 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.701 3.659 -0.796 1.00 0.00 H new ATOM 403 N ARG A 30 -1.810 5.753 2.073 1.00 0.00 N ATOM 404 CA ARG A 30 -1.038 6.595 2.979 1.00 0.00 C ATOM 405 C ARG A 30 0.173 5.842 3.522 1.00 0.00 C ATOM 406 O ARG A 30 1.283 6.375 3.558 1.00 0.00 O ATOM 407 CB ARG A 30 -1.916 7.073 4.137 1.00 0.00 C ATOM 408 CG ARG A 30 -2.776 8.277 3.792 1.00 0.00 C ATOM 409 CD ARG A 30 -3.794 8.566 4.885 1.00 0.00 C ATOM 410 NE ARG A 30 -3.162 9.060 6.105 1.00 0.00 N ATOM 411 CZ ARG A 30 -3.743 9.026 7.299 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.963 8.524 7.433 1.00 0.00 N ATOM 413 NH2 ARG A 30 -3.103 9.494 8.363 1.00 0.00 N ATOM 0 H ARG A 30 -2.749 5.528 2.403 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.685 7.460 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.562 6.254 4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.279 7.323 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.140 9.150 3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.293 8.098 2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.513 9.302 4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.353 7.658 5.109 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.223 9.453 6.037 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.458 8.162 6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.406 8.499 8.351 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.164 9.880 8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.550 9.468 9.279 1.00 0.00 H new ATOM 427 N HIS A 31 -0.048 4.601 3.943 1.00 0.00 N ATOM 428 CA HIS A 31 1.026 3.775 4.484 1.00 0.00 C ATOM 429 C HIS A 31 2.275 3.868 3.613 1.00 0.00 C ATOM 430 O HIS A 31 3.351 4.226 4.091 1.00 0.00 O ATOM 431 CB HIS A 31 0.572 2.319 4.592 1.00 0.00 C ATOM 432 CG HIS A 31 1.698 1.334 4.515 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.381 0.884 5.626 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.257 0.709 3.453 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.313 0.028 5.249 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.259 -0.096 3.935 1.00 0.00 N ATOM 0 H HIS A 31 -0.960 4.145 3.920 1.00 0.00 H new ATOM 0 HA HIS A 31 1.271 4.146 5.479 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.043 2.181 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.139 2.108 3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.968 0.822 2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.003 -0.484 5.904 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.863 -0.693 3.370 1.00 0.00 H new ATOM 444 N ARG A 32 2.123 3.543 2.333 1.00 0.00 N ATOM 445 CA ARG A 32 3.239 3.588 1.396 1.00 0.00 C ATOM 446 C ARG A 32 4.176 4.747 1.722 1.00 0.00 C ATOM 447 O ARG A 32 5.384 4.661 1.506 1.00 0.00 O ATOM 448 CB ARG A 32 2.724 3.722 -0.038 1.00 0.00 C ATOM 449 CG ARG A 32 2.373 2.393 -0.686 1.00 0.00 C ATOM 450 CD ARG A 32 1.464 2.583 -1.890 1.00 0.00 C ATOM 451 NE ARG A 32 2.207 2.997 -3.077 1.00 0.00 N ATOM 452 CZ ARG A 32 1.650 3.164 -4.272 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.351 2.955 -4.437 1.00 0.00 N ATOM 454 NH2 ARG A 32 2.393 3.542 -5.304 1.00 0.00 N ATOM 0 H ARG A 32 1.238 3.246 1.922 1.00 0.00 H new ATOM 0 HA ARG A 32 3.796 2.656 1.489 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.841 4.362 -0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.481 4.222 -0.642 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.287 1.885 -0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.882 1.749 0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.939 1.651 -2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.706 3.331 -1.658 1.00 0.00 H new ATOM 0 HE ARG A 32 3.208 3.167 -2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.224 2.665 -3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.074 3.084 -5.355 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.392 3.705 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.965 3.670 -6.221 1.00 0.00 H new ATOM 468 N GLY A 33 3.610 5.831 2.243 1.00 0.00 N ATOM 469 CA GLY A 33 4.408 6.992 2.590 1.00 0.00 C ATOM 470 C GLY A 33 5.698 6.619 3.293 1.00 0.00 C ATOM 471 O GLY A 33 6.771 7.110 2.938 1.00 0.00 O ATOM 0 H GLY A 33 2.612 5.926 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.640 7.553 1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.825 7.651 3.233 1.00 0.00 H new ATOM 475 N ILE A 34 5.595 5.750 4.293 1.00 0.00 N ATOM 476 CA ILE A 34 6.763 5.313 5.048 1.00 0.00 C ATOM 477 C ILE A 34 7.950 5.057 4.125 1.00 0.00 C ATOM 478 O ILE A 34 9.100 5.293 4.496 1.00 0.00 O ATOM 479 CB ILE A 34 6.467 4.033 5.852 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.146 2.874 4.907 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.317 4.270 6.819 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.066 1.533 5.601 1.00 0.00 C ATOM 0 H ILE A 34 4.715 5.335 4.599 1.00 0.00 H new ATOM 0 HA ILE A 34 7.011 6.118 5.740 1.00 0.00 H new ATOM 0 HB ILE A 34 7.353 3.771 6.430 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.197 3.074 4.410 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.909 2.827 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.119 3.357 7.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.582 5.070 7.510 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.425 4.553 6.261 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.835 0.758 4.870 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.022 1.311 6.075 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.283 1.562 6.359 1.00 0.00 H new ATOM 494 N HIS A 35 7.662 4.575 2.920 1.00 0.00 N ATOM 495 CA HIS A 35 8.706 4.289 1.942 1.00 0.00 C ATOM 496 C HIS A 35 9.232 5.577 1.317 1.00 0.00 C ATOM 497 O HIS A 35 10.442 5.801 1.253 1.00 0.00 O ATOM 498 CB HIS A 35 8.172 3.360 0.852 1.00 0.00 C ATOM 499 CG HIS A 35 7.602 2.080 1.381 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.425 1.824 1.999 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 8.264 0.873 1.305 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 6.397 0.480 2.281 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.518 -0.071 1.851 1.00 0.00 N flip ATOM 0 H HIS A 35 6.715 4.374 2.598 1.00 0.00 H new ATOM 0 HA HIS A 35 9.529 3.795 2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.402 3.884 0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.979 3.129 0.156 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.695 2.503 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.240 0.723 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.590 -0.041 2.774 1.00 0.00 H new