USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 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 20 ASN : amide:sc= 2.17 K(o=3.1,f=-5.9!) USER MOD Set 1.2: A 23 THR OG1 : rot -46:sc= 0.955 USER MOD Single : A 8 LYS NZ :NH3+ 155:sc= 2.41 (180deg=1.46) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.075) USER MOD Single : A 15 THR OG1 : rot 1:sc= 1.09 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 1.02 K(o=1,f=-4.8!) USER MOD Single : A 24 ASN : amide:sc= 0.71 K(o=0.71,f=-0.11) USER MOD Single : A 26 SER OG : rot 4:sc= 0.992 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.424 -9.346 -6.684 1.00 0.00 N ATOM 73 CA GLY A 5 -5.005 -9.698 -6.807 1.00 0.00 C ATOM 74 C GLY A 5 -4.020 -8.655 -6.264 1.00 0.00 C ATOM 75 O GLY A 5 -2.817 -8.908 -6.268 1.00 0.00 O ATOM 0 HA2 GLY A 5 -4.835 -10.640 -6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.781 -9.872 -7.859 1.00 0.00 H new ATOM 79 N TRP A 6 -4.504 -7.493 -5.809 1.00 0.00 N ATOM 80 CA TRP A 6 -3.687 -6.465 -5.164 1.00 0.00 C ATOM 81 C TRP A 6 -3.542 -6.759 -3.666 1.00 0.00 C ATOM 82 O TRP A 6 -4.527 -6.849 -2.937 1.00 0.00 O ATOM 83 CB TRP A 6 -4.298 -5.097 -5.438 1.00 0.00 C ATOM 84 CG TRP A 6 -4.248 -4.658 -6.865 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.106 -5.005 -7.849 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.269 -3.790 -7.490 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.752 -4.371 -9.024 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.620 -3.605 -8.860 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.095 -3.171 -7.028 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.854 -2.814 -9.731 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.316 -2.401 -7.900 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.691 -2.200 -9.235 1.00 0.00 C ATOM 0 H TRP A 6 -5.489 -7.239 -5.881 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.679 -6.469 -5.579 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.338 -5.109 -5.113 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.782 -4.356 -4.827 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.943 -5.677 -7.734 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.264 -4.459 -9.902 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.793 -3.290 -5.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.152 -2.680 -10.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.404 -1.951 -7.535 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.089 -1.576 -9.880 1.00 0.00 H new ATOM 103 N GLU A 7 -2.297 -6.889 -3.205 1.00 0.00 N ATOM 104 CA GLU A 7 -1.945 -7.382 -1.875 1.00 0.00 C ATOM 105 C GLU A 7 -0.969 -6.451 -1.132 1.00 0.00 C ATOM 106 O GLU A 7 0.005 -5.975 -1.711 1.00 0.00 O ATOM 107 CB GLU A 7 -1.310 -8.758 -2.118 1.00 0.00 C ATOM 108 CG GLU A 7 -1.111 -9.612 -0.862 1.00 0.00 C ATOM 109 CD GLU A 7 0.225 -10.347 -0.924 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.481 -11.043 -1.935 1.00 0.00 O ATOM 111 OE2 GLU A 7 1.050 -10.133 -0.005 1.00 0.00 O ATOM 0 H GLU A 7 -1.481 -6.646 -3.766 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.826 -7.432 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.935 -9.311 -2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.342 -8.615 -2.598 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.144 -8.979 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.925 -10.331 -0.771 1.00 0.00 H new ATOM 118 N LYS A 8 -1.212 -6.218 0.167 1.00 0.00 N ATOM 119 CA LYS A 8 -0.380 -5.415 1.073 1.00 0.00 C ATOM 120 C LYS A 8 1.096 -5.845 1.068 1.00 0.00 C ATOM 121 O LYS A 8 1.403 -7.023 1.257 1.00 0.00 O ATOM 122 CB LYS A 8 -0.981 -5.425 2.504 1.00 0.00 C ATOM 123 CG LYS A 8 -0.657 -6.631 3.423 1.00 0.00 C ATOM 124 CD LYS A 8 -1.234 -7.996 2.989 1.00 0.00 C ATOM 125 CE LYS A 8 -0.348 -9.185 3.396 1.00 0.00 C ATOM 126 NZ LYS A 8 0.852 -9.320 2.529 1.00 0.00 N ATOM 0 H LYS A 8 -2.033 -6.603 0.635 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.388 -4.390 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.648 -4.520 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.065 -5.358 2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.427 -6.725 3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.025 -6.407 4.424 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.223 -8.121 3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.363 -8.001 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.032 -9.062 4.432 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.933 -10.104 3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.603 -9.815 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.606 -9.864 1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.188 -8.376 2.251 1.00 0.00 H new ATOM 140 N ARG A 9 2.015 -4.890 0.927 1.00 0.00 N ATOM 141 CA ARG A 9 3.471 -5.084 1.054 1.00 0.00 C ATOM 142 C ARG A 9 4.124 -3.884 1.749 1.00 0.00 C ATOM 143 O ARG A 9 3.580 -2.780 1.749 1.00 0.00 O ATOM 144 CB ARG A 9 4.099 -5.302 -0.338 1.00 0.00 C ATOM 145 CG ARG A 9 3.613 -6.540 -1.112 1.00 0.00 C ATOM 146 CD ARG A 9 3.952 -7.893 -0.466 1.00 0.00 C ATOM 147 NE ARG A 9 3.294 -9.015 -1.168 1.00 0.00 N ATOM 148 CZ ARG A 9 3.651 -9.581 -2.315 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.720 -9.196 -2.974 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.938 -10.548 -2.837 1.00 0.00 N ATOM 0 H ARG A 9 1.764 -3.925 0.714 1.00 0.00 H new ATOM 0 HA ARG A 9 3.648 -5.968 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.903 -4.418 -0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.180 -5.374 -0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.531 -6.473 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.045 -6.515 -2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.032 -8.041 -0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.641 -7.885 0.579 1.00 0.00 H new ATOM 0 HE ARG A 9 2.465 -9.401 -0.717 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.302 -8.443 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.968 -9.650 -3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.097 -10.875 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.224 -10.974 -3.719 1.00 0.00 H new ATOM 164 N MET A 10 5.310 -4.100 2.326 1.00 0.00 N ATOM 165 CA MET A 10 6.096 -3.064 3.002 1.00 0.00 C ATOM 166 C MET A 10 7.187 -2.523 2.073 1.00 0.00 C ATOM 167 O MET A 10 7.930 -3.285 1.457 1.00 0.00 O ATOM 168 CB MET A 10 6.728 -3.624 4.284 1.00 0.00 C ATOM 169 CG MET A 10 5.677 -3.900 5.363 1.00 0.00 C ATOM 170 SD MET A 10 6.374 -4.551 6.903 1.00 0.00 S ATOM 171 CE MET A 10 4.868 -4.637 7.906 1.00 0.00 C ATOM 0 H MET A 10 5.758 -5.016 2.336 1.00 0.00 H new ATOM 0 HA MET A 10 5.427 -2.246 3.267 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.262 -4.546 4.053 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.464 -2.916 4.666 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.139 -2.977 5.579 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.948 -4.611 4.975 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.112 -5.021 8.897 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.435 -3.641 7.999 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.149 -5.301 7.427 1.00 0.00 H new ATOM 181 N PHE A 11 7.294 -1.197 1.998 1.00 0.00 N ATOM 182 CA PHE A 11 8.366 -0.484 1.319 1.00 0.00 C ATOM 183 C PHE A 11 9.516 -0.226 2.303 1.00 0.00 C ATOM 184 O PHE A 11 9.313 0.387 3.354 1.00 0.00 O ATOM 185 CB PHE A 11 7.810 0.828 0.753 1.00 0.00 C ATOM 186 CG PHE A 11 8.790 1.590 -0.115 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.286 0.995 -1.293 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.184 2.897 0.228 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.183 1.698 -2.114 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.071 3.604 -0.604 1.00 0.00 C ATOM 191 CZ PHE A 11 10.577 3.003 -1.769 1.00 0.00 C ATOM 0 H PHE A 11 6.611 -0.571 2.425 1.00 0.00 H new ATOM 0 HA PHE A 11 8.757 -1.080 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.916 0.609 0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.501 1.467 1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.976 -0.003 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.806 3.357 1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.570 1.236 -3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.364 4.611 -0.347 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.268 3.543 -2.399 1.00 0.00 H new ATOM 201 N ALA A 12 10.723 -0.691 1.958 1.00 0.00 N ATOM 202 CA ALA A 12 11.891 -0.733 2.844 1.00 0.00 C ATOM 203 C ALA A 12 12.353 0.628 3.405 1.00 0.00 C ATOM 204 O ALA A 12 13.060 0.657 4.408 1.00 0.00 O ATOM 205 CB ALA A 12 13.033 -1.426 2.091 1.00 0.00 C ATOM 0 H ALA A 12 10.919 -1.059 1.027 1.00 0.00 H new ATOM 0 HA ALA A 12 11.590 -1.290 3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.916 -1.470 2.729 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.730 -2.437 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.267 -0.864 1.187 1.00 0.00 H new ATOM 211 N ASN A 13 11.929 1.753 2.812 1.00 0.00 N ATOM 212 CA ASN A 13 12.163 3.093 3.363 1.00 0.00 C ATOM 213 C ASN A 13 11.262 3.412 4.584 1.00 0.00 C ATOM 214 O ASN A 13 11.430 4.464 5.199 1.00 0.00 O ATOM 215 CB ASN A 13 11.982 4.120 2.227 1.00 0.00 C ATOM 216 CG ASN A 13 12.848 5.370 2.361 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.564 5.740 1.446 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.812 6.054 3.484 1.00 0.00 N ATOM 0 H ASN A 13 11.412 1.758 1.933 1.00 0.00 H new ATOM 0 HA ASN A 13 13.181 3.142 3.748 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.209 3.636 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.935 4.421 2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.383 6.893 3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.213 5.745 4.250 1.00 0.00 H new ATOM 225 N GLY A 14 10.305 2.538 4.928 1.00 0.00 N ATOM 226 CA GLY A 14 9.364 2.717 6.035 1.00 0.00 C ATOM 227 C GLY A 14 8.006 3.221 5.545 1.00 0.00 C ATOM 228 O GLY A 14 7.614 4.351 5.826 1.00 0.00 O ATOM 0 H GLY A 14 10.163 1.661 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.234 1.770 6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.777 3.425 6.754 1.00 0.00 H new ATOM 232 N THR A 15 7.293 2.413 4.755 1.00 0.00 N ATOM 233 CA THR A 15 5.937 2.710 4.250 1.00 0.00 C ATOM 234 C THR A 15 5.243 1.391 3.868 1.00 0.00 C ATOM 235 O THR A 15 5.894 0.347 3.825 1.00 0.00 O ATOM 236 CB THR A 15 6.052 3.720 3.081 1.00 0.00 C ATOM 237 OG1 THR A 15 6.414 4.975 3.609 1.00 0.00 O ATOM 238 CG2 THR A 15 4.796 3.987 2.248 1.00 0.00 C ATOM 0 H THR A 15 7.646 1.510 4.437 1.00 0.00 H new ATOM 0 HA THR A 15 5.313 3.178 5.012 1.00 0.00 H new ATOM 0 HB THR A 15 6.777 3.250 2.416 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.519 4.903 4.581 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.025 4.713 1.467 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.458 3.057 1.791 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.010 4.382 2.891 1.00 0.00 H new ATOM 246 N VAL A 16 3.937 1.410 3.579 1.00 0.00 N ATOM 247 CA VAL A 16 3.185 0.269 3.032 1.00 0.00 C ATOM 248 C VAL A 16 2.564 0.654 1.689 1.00 0.00 C ATOM 249 O VAL A 16 2.145 1.792 1.488 1.00 0.00 O ATOM 250 CB VAL A 16 2.143 -0.244 4.056 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.937 -0.988 3.456 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.838 -1.216 5.016 1.00 0.00 C ATOM 0 H VAL A 16 3.358 2.237 3.721 1.00 0.00 H new ATOM 0 HA VAL A 16 3.865 -0.563 2.847 1.00 0.00 H new ATOM 0 HB VAL A 16 1.753 0.651 4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.269 -1.305 4.257 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.401 -0.324 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.286 -1.863 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.116 -1.586 5.744 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.247 -2.054 4.452 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.645 -0.700 5.535 1.00 0.00 H new ATOM 262 N TYR A 17 2.508 -0.323 0.784 1.00 0.00 N ATOM 263 CA TYR A 17 1.905 -0.221 -0.541 1.00 0.00 C ATOM 264 C TYR A 17 1.156 -1.517 -0.884 1.00 0.00 C ATOM 265 O TYR A 17 1.139 -2.464 -0.095 1.00 0.00 O ATOM 266 CB TYR A 17 2.998 0.112 -1.573 1.00 0.00 C ATOM 267 CG TYR A 17 3.941 -1.026 -1.931 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.026 -1.342 -1.090 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.747 -1.752 -3.125 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.919 -2.372 -1.441 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.644 -2.772 -3.487 1.00 0.00 C ATOM 272 CZ TYR A 17 5.733 -3.085 -2.645 1.00 0.00 C ATOM 273 OH TYR A 17 6.597 -4.077 -2.987 1.00 0.00 O ATOM 0 H TYR A 17 2.900 -1.247 0.964 1.00 0.00 H new ATOM 0 HA TYR A 17 1.171 0.585 -0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.515 0.459 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.591 0.943 -1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.173 -0.792 -0.172 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.906 -1.523 -3.763 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.745 -2.616 -0.790 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.500 -3.316 -4.409 1.00 0.00 H new ATOM 0 HH TYR A 17 6.325 -4.466 -3.844 1.00 0.00 H new ATOM 283 N TYR A 18 0.551 -1.568 -2.070 1.00 0.00 N ATOM 284 CA TYR A 18 -0.181 -2.725 -2.573 1.00 0.00 C ATOM 285 C TYR A 18 0.408 -3.204 -3.903 1.00 0.00 C ATOM 286 O TYR A 18 0.571 -2.433 -4.848 1.00 0.00 O ATOM 287 CB TYR A 18 -1.676 -2.394 -2.635 1.00 0.00 C ATOM 288 CG TYR A 18 -2.282 -2.349 -1.244 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.058 -1.241 -0.401 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.992 -3.461 -0.758 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.464 -1.288 0.944 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.506 -3.466 0.546 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.204 -2.394 1.418 1.00 0.00 C ATOM 294 OH TYR A 18 -3.660 -2.397 2.700 1.00 0.00 O ATOM 0 H TYR A 18 0.558 -0.784 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.073 -3.568 -1.890 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.819 -1.433 -3.129 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.193 -3.142 -3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.575 -0.356 -0.789 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.143 -4.320 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.211 -0.480 1.614 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.128 -4.282 0.882 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.151 -3.228 2.870 1.00 0.00 H new ATOM 304 N PHE A 19 0.744 -4.492 -3.955 1.00 0.00 N ATOM 305 CA PHE A 19 1.417 -5.185 -5.050 1.00 0.00 C ATOM 306 C PHE A 19 0.429 -6.134 -5.726 1.00 0.00 C ATOM 307 O PHE A 19 -0.199 -6.951 -5.053 1.00 0.00 O ATOM 308 CB PHE A 19 2.583 -5.974 -4.444 1.00 0.00 C ATOM 309 CG PHE A 19 3.316 -6.910 -5.388 1.00 0.00 C ATOM 310 CD1 PHE A 19 2.907 -8.253 -5.517 1.00 0.00 C ATOM 311 CD2 PHE A 19 4.437 -6.454 -6.104 1.00 0.00 C ATOM 312 CE1 PHE A 19 3.623 -9.132 -6.351 1.00 0.00 C ATOM 313 CE2 PHE A 19 5.139 -7.328 -6.949 1.00 0.00 C ATOM 314 CZ PHE A 19 4.729 -8.665 -7.078 1.00 0.00 C ATOM 0 H PHE A 19 0.538 -5.121 -3.179 1.00 0.00 H new ATOM 0 HA PHE A 19 1.786 -4.482 -5.797 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.303 -5.264 -4.037 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.203 -6.559 -3.606 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.043 -8.608 -4.975 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.759 -5.428 -6.004 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.321 -10.166 -6.432 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.996 -6.972 -7.501 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.264 -9.333 -7.736 1.00 0.00 H new ATOM 324 N ASN A 20 0.282 -6.045 -7.048 1.00 0.00 N ATOM 325 CA ASN A 20 -0.587 -6.958 -7.776 1.00 0.00 C ATOM 326 C ASN A 20 0.122 -8.292 -8.047 1.00 0.00 C ATOM 327 O ASN A 20 0.891 -8.410 -9.003 1.00 0.00 O ATOM 328 CB ASN A 20 -1.092 -6.299 -9.056 1.00 0.00 C ATOM 329 CG ASN A 20 -2.113 -7.204 -9.717 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.756 -8.047 -10.528 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.375 -7.108 -9.359 1.00 0.00 N ATOM 0 H ASN A 20 0.752 -5.352 -7.631 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.457 -7.185 -7.160 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.540 -5.332 -8.828 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.260 -6.113 -9.735 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.068 -7.741 -9.759 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.661 -6.401 -8.682 1.00 0.00 H new ATOM 338 N HIS A 21 -0.156 -9.318 -7.239 1.00 0.00 N ATOM 339 CA HIS A 21 0.483 -10.630 -7.383 1.00 0.00 C ATOM 340 C HIS A 21 0.005 -11.458 -8.595 1.00 0.00 C ATOM 341 O HIS A 21 0.405 -12.610 -8.730 1.00 0.00 O ATOM 342 CB HIS A 21 0.470 -11.384 -6.038 1.00 0.00 C ATOM 343 CG HIS A 21 -0.872 -11.667 -5.408 1.00 0.00 C ATOM 344 ND1 HIS A 21 -1.131 -11.644 -4.054 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.025 -12.055 -6.039 1.00 0.00 C ATOM 346 CE1 HIS A 21 -2.420 -11.982 -3.882 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.006 -12.238 -5.062 1.00 0.00 N ATOM 0 H HIS A 21 -0.826 -9.265 -6.471 1.00 0.00 H new ATOM 0 HA HIS A 21 1.527 -10.449 -7.640 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.981 -12.336 -6.182 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.061 -10.809 -5.325 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -0.465 -11.412 -3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.152 -12.194 -7.102 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.917 -12.040 -2.925 1.00 0.00 H new ATOM 355 N ILE A 22 -0.811 -10.880 -9.493 1.00 0.00 N ATOM 356 CA ILE A 22 -1.172 -11.473 -10.792 1.00 0.00 C ATOM 357 C ILE A 22 -0.300 -10.886 -11.927 1.00 0.00 C ATOM 358 O ILE A 22 -0.132 -11.526 -12.962 1.00 0.00 O ATOM 359 CB ILE A 22 -2.697 -11.300 -11.052 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.531 -11.858 -9.870 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.126 -11.974 -12.371 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.051 -11.691 -10.001 1.00 0.00 C ATOM 0 H ILE A 22 -1.246 -9.971 -9.333 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.967 -12.543 -10.770 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.890 -10.231 -11.139 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.307 -12.919 -9.758 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.206 -11.366 -8.954 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.197 -11.833 -12.520 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.582 -11.526 -13.202 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.903 -13.040 -12.324 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.540 -12.114 -9.124 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.295 -10.632 -10.078 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.398 -12.209 -10.895 1.00 0.00 H new ATOM 374 N THR A 23 0.290 -9.693 -11.739 1.00 0.00 N ATOM 375 CA THR A 23 0.966 -8.923 -12.805 1.00 0.00 C ATOM 376 C THR A 23 2.295 -8.270 -12.411 1.00 0.00 C ATOM 377 O THR A 23 2.972 -7.737 -13.286 1.00 0.00 O ATOM 378 CB THR A 23 0.063 -7.784 -13.310 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.195 -6.903 -12.239 1.00 0.00 O ATOM 380 CG2 THR A 23 -1.272 -8.258 -13.890 1.00 0.00 C ATOM 0 H THR A 23 0.313 -9.228 -10.832 1.00 0.00 H new ATOM 0 HA THR A 23 1.172 -9.677 -13.564 1.00 0.00 H new ATOM 0 HB THR A 23 0.600 -7.296 -14.123 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.443 -7.419 -11.444 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.850 -7.396 -14.224 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.087 -8.920 -14.736 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.831 -8.796 -13.124 1.00 0.00 H new ATOM 388 N ASN A 24 2.664 -8.264 -11.123 1.00 0.00 N ATOM 389 CA ASN A 24 3.788 -7.503 -10.571 1.00 0.00 C ATOM 390 C ASN A 24 3.583 -5.965 -10.636 1.00 0.00 C ATOM 391 O ASN A 24 4.536 -5.216 -10.404 1.00 0.00 O ATOM 392 CB ASN A 24 5.113 -8.024 -11.180 1.00 0.00 C ATOM 393 CG ASN A 24 6.336 -7.872 -10.287 1.00 0.00 C ATOM 394 OD1 ASN A 24 6.902 -8.840 -9.807 1.00 0.00 O ATOM 395 ND2 ASN A 24 6.781 -6.660 -10.034 1.00 0.00 N ATOM 0 H ASN A 24 2.171 -8.808 -10.415 1.00 0.00 H new ATOM 0 HA ASN A 24 3.845 -7.681 -9.497 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.991 -9.079 -11.427 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.297 -7.496 -12.116 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.598 -6.531 -9.437 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.309 -5.849 -10.435 1.00 0.00 H new ATOM 402 N ALA A 25 2.370 -5.461 -10.932 1.00 0.00 N ATOM 403 CA ALA A 25 2.083 -4.028 -10.788 1.00 0.00 C ATOM 404 C ALA A 25 2.145 -3.578 -9.307 1.00 0.00 C ATOM 405 O ALA A 25 2.190 -4.404 -8.386 1.00 0.00 O ATOM 406 CB ALA A 25 0.727 -3.715 -11.433 1.00 0.00 C ATOM 0 H ALA A 25 1.585 -6.019 -11.268 1.00 0.00 H new ATOM 0 HA ALA A 25 2.853 -3.457 -11.307 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.511 -2.652 -11.328 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.758 -3.976 -12.491 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.053 -4.294 -10.939 1.00 0.00 H new ATOM 412 N SER A 26 2.174 -2.266 -9.031 1.00 0.00 N ATOM 413 CA SER A 26 2.240 -1.747 -7.653 1.00 0.00 C ATOM 414 C SER A 26 1.639 -0.342 -7.512 1.00 0.00 C ATOM 415 O SER A 26 1.793 0.502 -8.390 1.00 0.00 O ATOM 416 CB SER A 26 3.683 -1.786 -7.145 1.00 0.00 C ATOM 417 OG SER A 26 4.031 -3.139 -6.925 1.00 0.00 O ATOM 0 H SER A 26 2.153 -1.540 -9.747 1.00 0.00 H new ATOM 0 HA SER A 26 1.625 -2.400 -7.033 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.356 -1.333 -7.873 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.778 -1.213 -6.223 1.00 0.00 H new ATOM 0 HG SER A 26 3.293 -3.717 -7.210 1.00 0.00 H new ATOM 423 N GLN A 27 0.934 -0.129 -6.395 1.00 0.00 N ATOM 424 CA GLN A 27 0.085 1.019 -6.075 1.00 0.00 C ATOM 425 C GLN A 27 0.324 1.433 -4.612 1.00 0.00 C ATOM 426 O GLN A 27 0.078 0.647 -3.698 1.00 0.00 O ATOM 427 CB GLN A 27 -1.382 0.585 -6.312 1.00 0.00 C ATOM 428 CG GLN A 27 -2.427 1.644 -5.939 1.00 0.00 C ATOM 429 CD GLN A 27 -3.866 1.114 -5.970 1.00 0.00 C ATOM 430 OE1 GLN A 27 -4.483 0.965 -7.019 1.00 0.00 O ATOM 431 NE2 GLN A 27 -4.462 0.887 -4.815 1.00 0.00 N ATOM 0 H GLN A 27 0.945 -0.808 -5.634 1.00 0.00 H new ATOM 0 HA GLN A 27 0.315 1.881 -6.702 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.505 0.326 -7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.578 -0.319 -5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.209 2.024 -4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.342 2.486 -6.626 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.948 1.011 -3.943 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.437 0.587 -4.794 1.00 0.00 H new ATOM 440 N PHE A 28 0.774 2.671 -4.371 1.00 0.00 N ATOM 441 CA PHE A 28 0.946 3.213 -3.009 1.00 0.00 C ATOM 442 C PHE A 28 -0.353 3.803 -2.426 1.00 0.00 C ATOM 443 O PHE A 28 -0.460 4.005 -1.219 1.00 0.00 O ATOM 444 CB PHE A 28 2.097 4.229 -2.994 1.00 0.00 C ATOM 445 CG PHE A 28 3.461 3.575 -2.835 1.00 0.00 C ATOM 446 CD1 PHE A 28 3.973 2.732 -3.841 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.200 3.769 -1.652 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.210 2.089 -3.666 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.445 3.135 -1.482 1.00 0.00 C ATOM 450 CZ PHE A 28 5.949 2.296 -2.490 1.00 0.00 C ATOM 0 H PHE A 28 1.030 3.327 -5.109 1.00 0.00 H new ATOM 0 HA PHE A 28 1.203 2.382 -2.353 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.081 4.803 -3.921 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.941 4.935 -2.179 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.412 2.579 -4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.810 4.407 -0.872 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.593 1.435 -4.436 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.013 3.293 -0.577 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.905 1.810 -2.360 1.00 0.00 H new