USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot 110:sc= 0.462 USER MOD Set 1.2: A 16 CYS SG : rot -30:sc= -1.24 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.53! C(o=-8!,f=-12!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -3.65! F(o=-9.4,f=-8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= -0.762 (180deg=-0.929) USER MOD Single : A 24 SER OG : rot 180:sc= -0.102 USER MOD Single : A 25 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -10.999 -0.513 -5.240 1.00 0.00 N ATOM 82 CA LYS A 9 -10.403 0.763 -4.860 1.00 0.00 C ATOM 83 C LYS A 9 -9.853 1.492 -6.082 1.00 0.00 C ATOM 84 O LYS A 9 -8.929 1.025 -6.749 1.00 0.00 O ATOM 85 CB LYS A 9 -9.286 0.543 -3.838 1.00 0.00 C ATOM 86 CG LYS A 9 -9.774 0.513 -2.400 1.00 0.00 C ATOM 87 CD LYS A 9 -8.835 -0.283 -1.509 1.00 0.00 C ATOM 88 CE LYS A 9 -9.380 -0.407 -0.095 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.462 -1.426 -0.005 1.00 0.00 N ATOM 0 HA LYS A 9 -11.181 1.380 -4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.781 -0.397 -4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.546 1.336 -3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.859 1.532 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.771 0.075 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.686 -1.277 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.859 0.201 -1.483 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.571 -0.676 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.763 0.559 0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.807 -1.480 0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.246 -1.157 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.090 -2.354 -0.293 1.00 0.00 H new ATOM 103 N PRO A 10 -10.431 2.664 -6.383 1.00 0.00 N ATOM 104 CA PRO A 10 -10.013 3.483 -7.525 1.00 0.00 C ATOM 105 C PRO A 10 -8.636 4.103 -7.320 1.00 0.00 C ATOM 106 O PRO A 10 -8.166 4.884 -8.148 1.00 0.00 O ATOM 107 CB PRO A 10 -11.086 4.572 -7.592 1.00 0.00 C ATOM 108 CG PRO A 10 -11.614 4.669 -6.202 1.00 0.00 C ATOM 109 CD PRO A 10 -11.538 3.280 -5.632 1.00 0.00 C ATOM 0 HA PRO A 10 -9.926 2.895 -8.439 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.666 5.522 -7.923 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.874 4.309 -8.297 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.024 5.367 -5.608 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.640 5.036 -6.199 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.337 3.296 -4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.472 2.736 -5.774 1.00 0.00 H new ATOM 117 N TYR A 11 -7.992 3.751 -6.212 1.00 0.00 N ATOM 118 CA TYR A 11 -6.669 4.275 -5.898 1.00 0.00 C ATOM 119 C TYR A 11 -5.711 3.148 -5.523 1.00 0.00 C ATOM 120 O TYR A 11 -5.852 2.521 -4.473 1.00 0.00 O ATOM 121 CB TYR A 11 -6.757 5.286 -4.753 1.00 0.00 C ATOM 122 CG TYR A 11 -7.705 6.431 -5.028 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.066 6.307 -4.777 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.240 7.637 -5.538 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.936 7.350 -5.027 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.103 8.686 -5.790 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.450 8.538 -5.534 1.00 0.00 C ATOM 128 OH TYR A 11 -10.314 9.580 -5.783 1.00 0.00 O ATOM 0 H TYR A 11 -8.366 3.105 -5.517 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.284 4.774 -6.787 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.077 4.770 -3.848 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.763 5.688 -4.557 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.450 5.379 -4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.186 7.756 -5.741 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.991 7.237 -4.827 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.725 9.617 -6.185 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.812 10.344 -6.136 1.00 0.00 H new ATOM 138 N SER A 12 -4.736 2.896 -6.390 1.00 0.00 N ATOM 139 CA SER A 12 -3.756 1.843 -6.154 1.00 0.00 C ATOM 140 C SER A 12 -2.336 2.376 -6.317 1.00 0.00 C ATOM 141 O SER A 12 -2.114 3.399 -6.965 1.00 0.00 O ATOM 142 CB SER A 12 -3.988 0.675 -7.115 1.00 0.00 C ATOM 143 OG SER A 12 -4.099 1.130 -8.452 1.00 0.00 O ATOM 0 H SER A 12 -4.604 3.407 -7.263 1.00 0.00 H new ATOM 0 HA SER A 12 -3.878 1.491 -5.130 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.164 -0.034 -7.036 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.896 0.142 -6.832 1.00 0.00 H new ATOM 0 HG SER A 12 -4.245 0.365 -9.047 1.00 0.00 H new ATOM 149 N CYS A 13 -1.375 1.674 -5.723 1.00 0.00 N ATOM 150 CA CYS A 13 0.024 2.075 -5.801 1.00 0.00 C ATOM 151 C CYS A 13 0.736 1.347 -6.938 1.00 0.00 C ATOM 152 O CYS A 13 0.358 0.238 -7.311 1.00 0.00 O ATOM 153 CB CYS A 13 0.732 1.789 -4.475 1.00 0.00 C ATOM 154 SG CYS A 13 2.545 1.960 -4.548 1.00 0.00 S ATOM 0 H CYS A 13 -1.541 0.825 -5.183 1.00 0.00 H new ATOM 0 HA CYS A 13 0.059 3.146 -6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.344 2.467 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.486 0.777 -4.155 1.00 0.00 H new ATOM 0 HG CYS A 13 2.909 3.009 -3.872 1.00 0.00 H new ATOM 159 N ASN A 14 1.769 1.981 -7.483 1.00 0.00 N ATOM 160 CA ASN A 14 2.534 1.395 -8.578 1.00 0.00 C ATOM 161 C ASN A 14 3.927 0.985 -8.110 1.00 0.00 C ATOM 162 O ASN A 14 4.425 -0.081 -8.470 1.00 0.00 O ATOM 163 CB ASN A 14 2.645 2.386 -9.738 1.00 0.00 C ATOM 164 CG ASN A 14 1.338 3.106 -10.011 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.261 2.600 -9.698 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.429 4.294 -10.597 1.00 0.00 N ATOM 0 H ASN A 14 2.096 2.900 -7.185 1.00 0.00 H new ATOM 0 HA ASN A 14 2.008 0.504 -8.919 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.420 3.119 -9.513 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.959 1.855 -10.637 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.584 4.826 -10.805 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.344 4.675 -10.839 1.00 0.00 H new ATOM 173 N GLU A 15 4.550 1.840 -7.304 1.00 0.00 N ATOM 174 CA GLU A 15 5.885 1.566 -6.786 1.00 0.00 C ATOM 175 C GLU A 15 5.979 0.141 -6.249 1.00 0.00 C ATOM 176 O GLU A 15 6.581 -0.733 -6.874 1.00 0.00 O ATOM 177 CB GLU A 15 6.243 2.563 -5.683 1.00 0.00 C ATOM 178 CG GLU A 15 6.069 4.015 -6.095 1.00 0.00 C ATOM 179 CD GLU A 15 7.356 4.637 -6.601 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.988 4.043 -7.499 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.731 5.717 -6.099 1.00 0.00 O ATOM 0 H GLU A 15 4.152 2.727 -6.996 1.00 0.00 H new ATOM 0 HA GLU A 15 6.594 1.674 -7.607 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.621 2.365 -4.810 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.278 2.401 -5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.309 4.079 -6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.703 4.589 -5.244 1.00 0.00 H new ATOM 188 N CYS A 16 5.379 -0.087 -5.085 1.00 0.00 N ATOM 189 CA CYS A 16 5.395 -1.404 -4.461 1.00 0.00 C ATOM 190 C CYS A 16 4.066 -2.124 -4.676 1.00 0.00 C ATOM 191 O CYS A 16 3.978 -3.342 -4.534 1.00 0.00 O ATOM 192 CB CYS A 16 5.683 -1.279 -2.963 1.00 0.00 C ATOM 193 SG CYS A 16 4.342 -0.495 -2.011 1.00 0.00 S ATOM 0 H CYS A 16 4.875 0.624 -4.555 1.00 0.00 H new ATOM 0 HA CYS A 16 6.186 -1.990 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.870 -2.273 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.597 -0.701 -2.827 1.00 0.00 H new ATOM 0 HG CYS A 16 3.709 0.350 -2.769 1.00 0.00 H new ATOM 198 N GLY A 17 3.034 -1.359 -5.021 1.00 0.00 N ATOM 199 CA GLY A 17 1.725 -1.940 -5.250 1.00 0.00 C ATOM 200 C GLY A 17 0.853 -1.914 -4.010 1.00 0.00 C ATOM 201 O GLY A 17 1.263 -2.372 -2.944 1.00 0.00 O ATOM 0 H GLY A 17 3.082 -0.348 -5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.226 -1.397 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.842 -2.970 -5.586 1.00 0.00 H new ATOM 205 N LYS A 18 -0.353 -1.374 -4.148 1.00 0.00 N ATOM 206 CA LYS A 18 -1.286 -1.288 -3.031 1.00 0.00 C ATOM 207 C LYS A 18 -2.632 -0.734 -3.488 1.00 0.00 C ATOM 208 O LYS A 18 -2.794 -0.344 -4.643 1.00 0.00 O ATOM 209 CB LYS A 18 -0.708 -0.403 -1.924 1.00 0.00 C ATOM 210 CG LYS A 18 -1.461 -0.504 -0.609 1.00 0.00 C ATOM 211 CD LYS A 18 -0.540 -0.285 0.579 1.00 0.00 C ATOM 212 CE LYS A 18 -1.280 -0.456 1.897 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.458 -1.892 2.250 1.00 0.00 N ATOM 0 H LYS A 18 -0.708 -0.989 -5.023 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.440 -2.294 -2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.334 -0.677 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.716 0.634 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.263 0.234 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.929 -1.485 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.290 -0.990 0.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.111 0.716 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.729 0.048 2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.256 0.026 1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.966 -1.967 3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.006 -2.367 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.526 -2.346 2.338 1.00 0.00 H new ATOM 227 N ALA A 19 -3.595 -0.702 -2.572 1.00 0.00 N ATOM 228 CA ALA A 19 -4.925 -0.193 -2.880 1.00 0.00 C ATOM 229 C ALA A 19 -5.398 0.788 -1.813 1.00 0.00 C ATOM 230 O ALA A 19 -4.939 0.749 -0.671 1.00 0.00 O ATOM 231 CB ALA A 19 -5.912 -1.343 -3.016 1.00 0.00 C ATOM 0 H ALA A 19 -3.478 -1.023 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.872 0.340 -3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.901 -0.948 -3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.590 -2.006 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.953 -1.900 -2.080 1.00 0.00 H new ATOM 237 N PHE A 20 -6.318 1.670 -2.192 1.00 0.00 N ATOM 238 CA PHE A 20 -6.852 2.663 -1.268 1.00 0.00 C ATOM 239 C PHE A 20 -8.201 3.187 -1.752 1.00 0.00 C ATOM 240 O PHE A 20 -8.441 3.301 -2.955 1.00 0.00 O ATOM 241 CB PHE A 20 -5.868 3.825 -1.110 1.00 0.00 C ATOM 242 CG PHE A 20 -4.548 3.416 -0.522 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.389 3.313 0.851 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.466 3.135 -1.341 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.175 2.938 1.395 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.250 2.759 -0.802 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.104 2.660 0.567 1.00 0.00 C ATOM 0 H PHE A 20 -6.709 1.717 -3.133 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.995 2.182 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.697 4.281 -2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.318 4.589 -0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.223 3.528 1.503 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.574 3.211 -2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.063 2.862 2.467 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.415 2.543 -1.452 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.155 2.366 0.990 1.00 0.00 H new ATOM 257 N THR A 21 -9.080 3.503 -0.807 1.00 0.00 N ATOM 258 CA THR A 21 -10.405 4.013 -1.135 1.00 0.00 C ATOM 259 C THR A 21 -10.356 5.501 -1.463 1.00 0.00 C ATOM 260 O THR A 21 -11.012 5.963 -2.397 1.00 0.00 O ATOM 261 CB THR A 21 -11.397 3.787 0.022 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.338 2.424 0.458 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.816 4.126 -0.407 1.00 0.00 C ATOM 0 H THR A 21 -8.898 3.415 0.193 1.00 0.00 H new ATOM 0 HA THR A 21 -10.747 3.461 -2.011 1.00 0.00 H new ATOM 0 HB THR A 21 -11.117 4.444 0.845 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.970 2.289 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.498 3.958 0.427 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.864 5.172 -0.711 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.104 3.491 -1.245 1.00 0.00 H new ATOM 271 N PHE A 22 -9.575 6.247 -0.690 1.00 0.00 N ATOM 272 CA PHE A 22 -9.441 7.684 -0.899 1.00 0.00 C ATOM 273 C PHE A 22 -8.011 8.046 -1.291 1.00 0.00 C ATOM 274 O PHE A 22 -7.069 7.311 -0.994 1.00 0.00 O ATOM 275 CB PHE A 22 -9.842 8.445 0.367 1.00 0.00 C ATOM 276 CG PHE A 22 -11.304 8.783 0.425 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.217 7.881 0.949 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.766 10.002 -0.043 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.563 8.190 1.003 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.111 10.316 0.009 1.00 0.00 C ATOM 281 CZ PHE A 22 -14.011 9.409 0.533 1.00 0.00 C ATOM 0 H PHE A 22 -9.025 5.881 0.087 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.106 7.970 -1.713 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.581 7.846 1.239 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.262 9.366 0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.873 6.927 1.319 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.067 10.716 -0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.264 7.478 1.413 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.458 11.270 -0.360 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.062 9.652 0.575 1.00 0.00 H new ATOM 291 N LYS A 23 -7.858 9.183 -1.961 1.00 0.00 N ATOM 292 CA LYS A 23 -6.544 9.644 -2.395 1.00 0.00 C ATOM 293 C LYS A 23 -5.592 9.767 -1.210 1.00 0.00 C ATOM 294 O LYS A 23 -4.595 9.049 -1.126 1.00 0.00 O ATOM 295 CB LYS A 23 -6.665 10.994 -3.107 1.00 0.00 C ATOM 296 CG LYS A 23 -5.391 11.425 -3.813 1.00 0.00 C ATOM 297 CD LYS A 23 -5.372 10.965 -5.261 1.00 0.00 C ATOM 298 CE LYS A 23 -5.937 12.027 -6.191 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.376 12.295 -5.917 1.00 0.00 N ATOM 0 H LYS A 23 -8.627 9.802 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.139 8.908 -3.089 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.474 10.940 -3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.943 11.756 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.302 12.511 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.527 11.016 -3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.349 10.729 -5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.952 10.047 -5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.368 12.950 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.818 11.704 -7.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.776 12.865 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.890 11.394 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.468 12.814 -5.020 1.00 0.00 H new ATOM 313 N SER A 24 -5.906 10.679 -0.296 1.00 0.00 N ATOM 314 CA SER A 24 -5.076 10.896 0.884 1.00 0.00 C ATOM 315 C SER A 24 -4.450 9.588 1.356 1.00 0.00 C ATOM 316 O SER A 24 -3.231 9.480 1.478 1.00 0.00 O ATOM 317 CB SER A 24 -5.907 11.514 2.011 1.00 0.00 C ATOM 318 OG SER A 24 -7.048 10.723 2.296 1.00 0.00 O ATOM 0 H SER A 24 -6.729 11.280 -0.349 1.00 0.00 H new ATOM 0 HA SER A 24 -4.275 11.584 0.613 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.295 11.611 2.908 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.219 12.519 1.728 1.00 0.00 H new ATOM 0 HG SER A 24 -7.561 11.138 3.020 1.00 0.00 H new ATOM 324 N GLN A 25 -5.295 8.596 1.621 1.00 0.00 N ATOM 325 CA GLN A 25 -4.825 7.295 2.080 1.00 0.00 C ATOM 326 C GLN A 25 -3.680 6.791 1.209 1.00 0.00 C ATOM 327 O GLN A 25 -2.689 6.259 1.713 1.00 0.00 O ATOM 328 CB GLN A 25 -5.972 6.283 2.072 1.00 0.00 C ATOM 329 CG GLN A 25 -7.087 6.618 3.049 1.00 0.00 C ATOM 330 CD GLN A 25 -7.825 5.387 3.537 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.151 5.273 4.719 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.094 4.458 2.628 1.00 0.00 N ATOM 0 H GLN A 25 -6.308 8.669 1.526 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.458 7.409 3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.387 6.225 1.066 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.576 5.296 2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.668 7.149 3.904 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.794 7.294 2.569 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.805 4.594 1.659 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.590 3.608 2.898 1.00 0.00 H new ATOM 341 N LEU A 26 -3.821 6.960 -0.101 1.00 0.00 N ATOM 342 CA LEU A 26 -2.798 6.522 -1.044 1.00 0.00 C ATOM 343 C LEU A 26 -1.577 7.434 -0.985 1.00 0.00 C ATOM 344 O LEU A 26 -0.446 6.988 -1.181 1.00 0.00 O ATOM 345 CB LEU A 26 -3.363 6.497 -2.465 1.00 0.00 C ATOM 346 CG LEU A 26 -2.353 6.239 -3.584 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.690 4.882 -3.402 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.031 6.325 -4.944 1.00 0.00 C ATOM 0 H LEU A 26 -4.634 7.397 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.489 5.514 -0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.134 5.728 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.852 7.452 -2.657 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.581 7.007 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.975 4.716 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.171 4.856 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.449 4.100 -3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.298 6.139 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.823 5.579 -5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.458 7.319 -5.075 1.00 0.00 H new ATOM 360 N ILE A 27 -1.813 8.713 -0.713 1.00 0.00 N ATOM 361 CA ILE A 27 -0.732 9.687 -0.626 1.00 0.00 C ATOM 362 C ILE A 27 0.203 9.368 0.535 1.00 0.00 C ATOM 363 O ILE A 27 1.423 9.477 0.412 1.00 0.00 O ATOM 364 CB ILE A 27 -1.276 11.118 -0.453 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.400 11.384 -1.457 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.156 12.134 -0.621 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.028 11.047 -2.884 1.00 0.00 C ATOM 0 H ILE A 27 -2.743 9.099 -0.549 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.178 9.628 -1.563 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.682 11.218 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.276 10.802 -1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.684 12.435 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.556 13.140 -0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.614 11.954 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.277 12.037 -1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.872 11.260 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.171 11.648 -3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.773 9.990 -2.953 1.00 0.00 H new ATOM 379 N VAL A 28 -0.377 8.970 1.663 1.00 0.00 N ATOM 380 CA VAL A 28 0.405 8.631 2.847 1.00 0.00 C ATOM 381 C VAL A 28 1.289 7.415 2.592 1.00 0.00 C ATOM 382 O VAL A 28 2.451 7.383 2.997 1.00 0.00 O ATOM 383 CB VAL A 28 -0.504 8.346 4.057 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.330 8.054 5.295 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.446 9.516 4.302 1.00 0.00 C ATOM 0 H VAL A 28 -1.385 8.874 1.782 1.00 0.00 H new ATOM 0 HA VAL A 28 1.033 9.493 3.069 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.106 7.464 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.330 7.855 6.140 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.959 7.183 5.113 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.959 8.915 5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.081 9.298 5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.864 10.416 4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.068 9.673 3.421 1.00 0.00 H new ATOM 395 N HIS A 29 0.731 6.416 1.916 1.00 0.00 N ATOM 396 CA HIS A 29 1.469 5.197 1.605 1.00 0.00 C ATOM 397 C HIS A 29 2.501 5.451 0.510 1.00 0.00 C ATOM 398 O HIS A 29 3.559 4.823 0.482 1.00 0.00 O ATOM 399 CB HIS A 29 0.508 4.090 1.170 1.00 0.00 C ATOM 400 CG HIS A 29 1.151 3.038 0.320 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.787 1.933 0.844 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.253 2.927 -1.025 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.254 1.187 -0.142 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.942 1.768 -1.287 1.00 0.00 N ATOM 0 H HIS A 29 -0.230 6.427 1.573 1.00 0.00 H new ATOM 0 HA HIS A 29 1.993 4.879 2.507 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.084 3.619 2.057 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.320 4.535 0.618 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.865 3.621 -1.756 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.798 0.261 -0.031 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.175 1.413 -2.215 1.00 0.00 H new ATOM 412 N LYS A 30 2.184 6.374 -0.391 1.00 0.00 N ATOM 413 CA LYS A 30 3.083 6.712 -1.489 1.00 0.00 C ATOM 414 C LYS A 30 4.315 7.450 -0.975 1.00 0.00 C ATOM 415 O LYS A 30 5.385 7.386 -1.579 1.00 0.00 O ATOM 416 CB LYS A 30 2.355 7.573 -2.524 1.00 0.00 C ATOM 417 CG LYS A 30 1.536 6.766 -3.517 1.00 0.00 C ATOM 418 CD LYS A 30 1.274 7.551 -4.792 1.00 0.00 C ATOM 419 CE LYS A 30 0.524 6.715 -5.817 1.00 0.00 C ATOM 420 NZ LYS A 30 0.135 7.518 -7.009 1.00 0.00 N ATOM 0 H LYS A 30 1.311 6.902 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 30 3.407 5.784 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.698 8.271 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.087 8.169 -3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.062 5.843 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.587 6.482 -3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.697 8.445 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.221 7.885 -5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.148 5.878 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.369 6.291 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.374 6.913 -7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.482 8.302 -6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.989 7.901 -7.463 1.00 0.00 H new ATOM 434 N GLY A 31 4.158 8.148 0.145 1.00 0.00 N ATOM 435 CA GLY A 31 5.266 8.886 0.722 1.00 0.00 C ATOM 436 C GLY A 31 6.464 8.003 1.008 1.00 0.00 C ATOM 437 O GLY A 31 7.607 8.458 0.954 1.00 0.00 O ATOM 0 H GLY A 31 3.282 8.216 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.561 9.684 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.940 9.361 1.647 1.00 0.00 H new ATOM 441 N VAL A 32 6.204 6.736 1.316 1.00 0.00 N ATOM 442 CA VAL A 32 7.269 5.787 1.613 1.00 0.00 C ATOM 443 C VAL A 32 8.218 5.637 0.428 1.00 0.00 C ATOM 444 O VAL A 32 9.385 5.283 0.595 1.00 0.00 O ATOM 445 CB VAL A 32 6.702 4.403 1.981 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.521 4.545 2.929 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.301 3.642 0.726 1.00 0.00 C ATOM 0 H VAL A 32 5.264 6.344 1.366 1.00 0.00 H new ATOM 0 HA VAL A 32 7.818 6.185 2.467 1.00 0.00 H new ATOM 0 HB VAL A 32 7.479 3.834 2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.133 3.557 3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.844 5.048 3.840 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.738 5.132 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.902 2.666 1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.539 4.205 0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.174 3.509 0.087 1.00 0.00 H new ATOM 457 N HIS A 33 7.708 5.908 -0.769 1.00 0.00 N ATOM 458 CA HIS A 33 8.510 5.805 -1.983 1.00 0.00 C ATOM 459 C HIS A 33 9.096 7.161 -2.364 1.00 0.00 C ATOM 460 O HIS A 33 10.149 7.238 -2.998 1.00 0.00 O ATOM 461 CB HIS A 33 7.664 5.260 -3.133 1.00 0.00 C ATOM 462 CG HIS A 33 6.790 4.108 -2.742 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.444 3.973 -2.757 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.289 2.914 -2.264 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.156 2.712 -2.295 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.286 2.094 -2.004 1.00 0.00 N flip ATOM 0 H HIS A 33 6.743 6.201 -0.924 1.00 0.00 H new ATOM 0 HA HIS A 33 9.332 5.116 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.039 6.062 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.324 4.946 -3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.335 2.685 -2.124 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.166 2.294 -2.187 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.370 1.145 -1.640 1.00 0.00 H new