USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 Single : A 1 SER N :NH3+ -128:sc= 0.124 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.275 K(o=-0.28,f=-1.4) USER MOD Single : A 8 SER OG : rot -26:sc= 0.598 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 55:sc= 1.19 USER MOD Single : A 14 ASN : amide:sc= -0.0799 X(o=-0.08,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0286 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.974 1.136 -0.702 1.00 52.14 N ATOM 2 CA SER A 1 1.770 0.514 -1.754 1.00 21.22 C ATOM 3 C SER A 1 3.215 0.328 -1.302 1.00 34.33 C ATOM 4 O SER A 1 3.566 0.630 -0.162 1.00 60.41 O ATOM 5 CB SER A 1 1.725 1.363 -3.026 1.00 22.23 C ATOM 6 OG SER A 1 1.929 0.565 -4.179 1.00 44.41 O ATOM 0 H1 SER A 1 0.121 0.567 -0.529 1.00 52.14 H new ATOM 0 H2 SER A 1 1.536 1.192 0.171 1.00 52.14 H new ATOM 0 H3 SER A 1 0.697 2.094 -0.997 1.00 52.14 H new ATOM 0 HA SER A 1 1.345 -0.467 -1.967 1.00 21.22 H new ATOM 0 HB2 SER A 1 0.762 1.869 -3.096 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.489 2.138 -2.977 1.00 22.23 H new ATOM 0 HG SER A 1 1.894 1.131 -4.979 1.00 44.41 H new ATOM 11 N LYS A 2 4.050 -0.173 -2.207 1.00 31.11 N ATOM 12 CA LYS A 2 5.459 -0.399 -1.906 1.00 70.10 C ATOM 13 C LYS A 2 6.315 0.760 -2.405 1.00 30.42 C ATOM 14 O LYS A 2 7.345 1.085 -1.814 1.00 42.54 O ATOM 15 CB LYS A 2 5.934 -1.708 -2.540 1.00 5.55 C ATOM 16 CG LYS A 2 5.706 -2.926 -1.662 1.00 12.52 C ATOM 17 CD LYS A 2 4.291 -3.460 -1.804 1.00 43.22 C ATOM 18 CE LYS A 2 4.099 -4.186 -3.126 1.00 2.30 C ATOM 19 NZ LYS A 2 2.981 -5.169 -3.062 1.00 71.42 N1+ ATOM 0 H LYS A 2 3.775 -0.430 -3.155 1.00 31.11 H new ATOM 0 HA LYS A 2 5.567 -0.467 -0.823 1.00 70.10 H new ATOM 0 HB2 LYS A 2 5.416 -1.852 -3.488 1.00 5.55 H new ATOM 0 HB3 LYS A 2 6.997 -1.628 -2.767 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.419 -3.706 -1.929 1.00 12.52 H new ATOM 0 HG3 LYS A 2 5.894 -2.665 -0.621 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.073 -4.139 -0.980 1.00 43.22 H new ATOM 0 HD3 LYS A 2 3.581 -2.636 -1.734 1.00 43.22 H new ATOM 0 HE2 LYS A 2 3.899 -3.459 -3.914 1.00 2.30 H new ATOM 0 HE3 LYS A 2 5.021 -4.702 -3.394 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 2.882 -5.643 -3.982 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 3.183 -5.877 -2.328 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 2.096 -4.674 -2.831 1.00 71.42 H new ATOM 33 N CYS A 3 5.883 1.382 -3.498 1.00 42.35 N ATOM 34 CA CYS A 3 6.609 2.505 -4.077 1.00 12.42 C ATOM 35 C CYS A 3 6.509 3.737 -3.181 1.00 71.24 C ATOM 36 O CYS A 3 7.518 4.358 -2.848 1.00 3.34 O ATOM 37 CB CYS A 3 6.063 2.828 -5.469 1.00 72.13 C ATOM 38 SG CYS A 3 6.395 1.541 -6.714 1.00 70.53 S ATOM 0 H CYS A 3 5.033 1.126 -4.000 1.00 42.35 H new ATOM 0 HA CYS A 3 7.658 2.223 -4.162 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.986 2.981 -5.399 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.497 3.768 -5.809 1.00 72.13 H new ATOM 0 HG CYS A 3 5.893 1.903 -7.857 1.00 70.53 H new ATOM 43 N ARG A 4 5.285 4.084 -2.795 1.00 14.21 N ATOM 44 CA ARG A 4 5.054 5.241 -1.940 1.00 1.45 C ATOM 45 C ARG A 4 5.815 5.107 -0.624 1.00 13.00 C ATOM 46 O ARG A 4 6.457 6.053 -0.168 1.00 73.41 O ATOM 47 CB ARG A 4 3.558 5.404 -1.661 1.00 34.42 C ATOM 48 CG ARG A 4 2.700 5.399 -2.915 1.00 51.42 C ATOM 49 CD ARG A 4 3.135 6.478 -3.893 1.00 20.23 C ATOM 50 NE ARG A 4 2.969 7.819 -3.337 1.00 30.40 N ATOM 51 CZ ARG A 4 1.795 8.429 -3.230 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.689 7.822 -3.638 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.724 9.650 -2.713 1.00 2.41 N ATOM 0 H ARG A 4 4.439 3.580 -3.061 1.00 14.21 H new ATOM 0 HA ARG A 4 5.419 6.125 -2.462 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.230 4.599 -1.004 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.397 6.339 -1.125 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.764 4.423 -3.397 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.656 5.553 -2.643 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.180 6.324 -4.162 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.553 6.391 -4.811 1.00 20.23 H new ATOM 0 HE ARG A 4 3.801 8.313 -3.013 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.739 6.884 -4.035 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.212 8.293 -3.555 1.00 75.14 H new ATOM 0 HH21 ARG A 4 2.572 10.120 -2.398 1.00 2.41 H new ATOM 0 HH22 ARG A 4 0.821 10.118 -2.631 1.00 2.41 H new ATOM 67 N GLN A 5 5.740 3.925 -0.020 1.00 40.52 N ATOM 68 CA GLN A 5 6.421 3.667 1.243 1.00 31.05 C ATOM 69 C GLN A 5 7.933 3.777 1.077 1.00 52.32 C ATOM 70 O GLN A 5 8.620 4.342 1.928 1.00 60.25 O ATOM 71 CB GLN A 5 6.053 2.280 1.771 1.00 51.44 C ATOM 72 CG GLN A 5 6.599 1.994 3.161 1.00 40.23 C ATOM 73 CD GLN A 5 5.707 2.534 4.260 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.771 3.715 4.603 1.00 64.00 O ATOM 75 NE2 GLN A 5 4.868 1.671 4.821 1.00 62.24 N ATOM 0 H GLN A 5 5.214 3.131 -0.385 1.00 40.52 H new ATOM 0 HA GLN A 5 6.097 4.419 1.963 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.967 2.183 1.789 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.429 1.526 1.080 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.714 0.918 3.288 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.592 2.434 3.255 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.848 0.701 4.506 1.00 62.24 H new ATOM 0 HE22 GLN A 5 4.244 1.978 5.567 1.00 62.24 H new ATOM 84 N TRP A 6 8.443 3.235 -0.021 1.00 74.22 N ATOM 85 CA TRP A 6 9.876 3.272 -0.298 1.00 54.14 C ATOM 86 C TRP A 6 10.361 4.707 -0.466 1.00 12.45 C ATOM 87 O TRP A 6 11.315 5.128 0.187 1.00 70.12 O ATOM 88 CB TRP A 6 10.194 2.462 -1.556 1.00 11.32 C ATOM 89 CG TRP A 6 11.619 2.595 -2.003 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.737 2.416 -1.240 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.077 2.937 -3.316 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.863 2.627 -1.999 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.484 2.947 -3.276 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.435 3.235 -4.521 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.258 3.243 -4.395 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.203 3.529 -5.630 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.603 3.530 -5.562 1.00 23.32 C ATOM 0 H TRP A 6 7.887 2.764 -0.735 1.00 74.22 H new ATOM 0 HA TRP A 6 10.397 2.830 0.551 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.976 1.411 -1.367 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.536 2.784 -2.363 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.737 2.148 -0.194 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.824 2.557 -1.666 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.357 3.235 -4.584 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.337 3.246 -4.344 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.717 3.762 -6.566 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.176 3.762 -6.448 1.00 23.32 H new ATOM 108 N GLN A 7 9.697 5.453 -1.343 1.00 64.21 N ATOM 109 CA GLN A 7 10.062 6.842 -1.596 1.00 32.52 C ATOM 110 C GLN A 7 10.148 7.628 -0.291 1.00 14.01 C ATOM 111 O GLN A 7 11.128 8.330 -0.042 1.00 2.53 O ATOM 112 CB GLN A 7 9.046 7.496 -2.534 1.00 54.23 C ATOM 113 CG GLN A 7 9.093 6.955 -3.953 1.00 32.52 C ATOM 114 CD GLN A 7 10.335 7.390 -4.705 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.436 6.905 -4.441 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.165 8.311 -5.646 1.00 55.02 N ATOM 0 H GLN A 7 8.904 5.119 -1.890 1.00 64.21 H new ATOM 0 HA GLN A 7 11.043 6.853 -2.071 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.044 7.349 -2.131 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.225 8.571 -2.558 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.054 5.866 -3.924 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.209 7.291 -4.495 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.234 8.685 -5.831 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.965 8.644 -6.184 1.00 55.02 H new ATOM 125 N SER A 8 9.116 7.504 0.536 1.00 14.14 N ATOM 126 CA SER A 8 9.073 8.206 1.814 1.00 61.41 C ATOM 127 C SER A 8 10.125 7.656 2.772 1.00 40.42 C ATOM 128 O SER A 8 10.739 8.403 3.534 1.00 20.21 O ATOM 129 CB SER A 8 7.683 8.085 2.440 1.00 43.41 C ATOM 130 OG SER A 8 7.393 6.741 2.783 1.00 72.05 O ATOM 0 H SER A 8 8.299 6.925 0.345 1.00 14.14 H new ATOM 0 HA SER A 8 9.290 9.258 1.630 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.626 8.711 3.330 1.00 43.41 H new ATOM 0 HB3 SER A 8 6.933 8.455 1.741 1.00 43.41 H new ATOM 0 HG SER A 8 7.906 6.138 2.205 1.00 72.05 H new ATOM 136 N LYS A 9 10.327 6.344 2.729 1.00 43.50 N ATOM 137 CA LYS A 9 11.304 5.691 3.590 1.00 3.15 C ATOM 138 C LYS A 9 12.706 6.239 3.338 1.00 35.40 C ATOM 139 O LYS A 9 13.494 6.403 4.268 1.00 42.33 O ATOM 140 CB LYS A 9 11.287 4.178 3.361 1.00 44.12 C ATOM 141 CG LYS A 9 12.145 3.403 4.347 1.00 60.21 C ATOM 142 CD LYS A 9 11.540 2.046 4.665 1.00 44.23 C ATOM 143 CE LYS A 9 11.865 1.609 6.085 1.00 21.23 C ATOM 144 NZ LYS A 9 11.496 0.187 6.327 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.826 5.711 2.106 1.00 43.50 H new ATOM 0 HA LYS A 9 11.033 5.898 4.625 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.259 3.821 3.427 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.633 3.968 2.349 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.145 3.269 3.934 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.254 3.978 5.266 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.459 2.089 4.535 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.916 1.305 3.960 1.00 44.23 H new ATOM 0 HE2 LYS A 9 12.930 1.744 6.271 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.334 2.247 6.792 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.734 -0.072 7.306 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.475 0.062 6.174 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 12.022 -0.425 5.670 1.00 24.15 H new ATOM 158 N ILE A 10 13.007 6.519 2.074 1.00 72.33 N ATOM 159 CA ILE A 10 14.311 7.051 1.701 1.00 13.12 C ATOM 160 C ILE A 10 14.530 8.439 2.293 1.00 11.41 C ATOM 161 O ILE A 10 15.529 8.688 2.967 1.00 14.01 O ATOM 162 CB ILE A 10 14.471 7.127 0.170 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.302 5.739 -0.451 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.827 7.714 -0.192 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.472 5.740 -1.715 1.00 61.55 C ATOM 0 H ILE A 10 12.366 6.386 1.292 1.00 72.33 H new ATOM 0 HA ILE A 10 15.057 6.366 2.103 1.00 13.12 H new ATOM 0 HB ILE A 10 13.696 7.780 -0.230 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.286 5.327 -0.673 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.836 5.077 0.279 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.925 7.761 -1.277 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.912 8.718 0.224 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.617 7.084 0.217 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.394 4.723 -2.100 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.475 6.122 -1.495 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.948 6.375 -2.462 1.00 61.55 H new ATOM 177 N ARG A 11 13.586 9.340 2.037 1.00 0.13 N ATOM 178 CA ARG A 11 13.674 10.703 2.546 1.00 65.51 C ATOM 179 C ARG A 11 13.912 10.708 4.053 1.00 41.44 C ATOM 180 O ARG A 11 14.541 11.620 4.590 1.00 72.44 O ATOM 181 CB ARG A 11 12.396 11.477 2.218 1.00 15.04 C ATOM 182 CG ARG A 11 12.624 12.962 1.987 1.00 21.32 C ATOM 183 CD ARG A 11 11.502 13.576 1.165 1.00 52.43 C ATOM 184 NE ARG A 11 11.792 13.548 -0.266 1.00 75.41 N ATOM 185 CZ ARG A 11 11.198 14.340 -1.152 1.00 32.22 C ATOM 186 NH1 ARG A 11 10.286 15.217 -0.755 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 11.516 14.255 -2.437 1.00 20.32 N ATOM 0 H ARG A 11 12.752 9.150 1.481 1.00 0.13 H new ATOM 0 HA ARG A 11 14.520 11.190 2.061 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.939 11.046 1.327 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.685 11.350 3.034 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.696 13.474 2.947 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.575 13.110 1.475 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.575 13.036 1.357 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.343 14.607 1.482 1.00 52.43 H new ATOM 0 HE ARG A 11 12.489 12.884 -0.604 1.00 75.41 H new ATOM 0 HH11 ARG A 11 10.039 15.285 0.232 1.00 23.24 H new ATOM 0 HH12 ARG A 11 9.831 15.824 -1.437 1.00 23.24 H new ATOM 0 HH21 ARG A 11 12.217 13.581 -2.745 1.00 20.32 H new ATOM 0 HH22 ARG A 11 11.060 14.863 -3.117 1.00 20.32 H new ATOM 201 N ARG A 12 13.404 9.683 4.729 1.00 51.21 N ATOM 202 CA ARG A 12 13.559 9.569 6.175 1.00 65.20 C ATOM 203 C ARG A 12 14.893 8.917 6.529 1.00 74.11 C ATOM 204 O ARG A 12 15.503 9.239 7.549 1.00 62.24 O ATOM 205 CB ARG A 12 12.408 8.757 6.770 1.00 65.24 C ATOM 206 CG ARG A 12 11.167 9.584 7.064 1.00 33.21 C ATOM 207 CD ARG A 12 10.175 8.813 7.921 1.00 44.21 C ATOM 208 NE ARG A 12 9.902 7.484 7.380 1.00 72.10 N ATOM 209 CZ ARG A 12 9.102 6.602 7.969 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.500 6.905 9.111 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.903 5.412 7.416 1.00 3.22 N ATOM 0 H ARG A 12 12.882 8.920 4.299 1.00 51.21 H new ATOM 0 HA ARG A 12 13.542 10.574 6.598 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.145 7.956 6.080 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.746 8.285 7.692 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.453 10.503 7.575 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.692 9.875 6.127 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.567 8.719 8.934 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.243 9.374 7.991 1.00 44.21 H new ATOM 0 HE ARG A 12 10.350 7.219 6.503 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.650 7.818 9.540 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.886 6.225 9.560 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.364 5.174 6.538 1.00 3.22 H new ATOM 0 HH22 ARG A 12 8.289 4.735 7.869 1.00 3.22 H new ATOM 225 N THR A 13 15.340 7.997 5.680 1.00 63.21 N ATOM 226 CA THR A 13 16.600 7.299 5.903 1.00 61.45 C ATOM 227 C THR A 13 17.790 8.206 5.615 1.00 65.10 C ATOM 228 O THR A 13 18.880 8.004 6.149 1.00 25.05 O ATOM 229 CB THR A 13 16.705 6.037 5.026 1.00 32.44 C ATOM 230 OG1 THR A 13 15.589 5.174 5.271 1.00 33.43 O ATOM 231 CG2 THR A 13 18.001 5.290 5.306 1.00 72.25 C ATOM 0 H THR A 13 14.848 7.718 4.831 1.00 63.21 H new ATOM 0 HA THR A 13 16.618 7.005 6.953 1.00 61.45 H new ATOM 0 HB THR A 13 16.700 6.347 3.981 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.755 5.672 5.141 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.053 4.403 4.675 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.849 5.939 5.090 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.030 4.992 6.354 1.00 72.25 H new ATOM 239 N ASN A 14 17.574 9.207 4.767 1.00 35.44 N ATOM 240 CA ASN A 14 18.630 10.146 4.408 1.00 14.12 C ATOM 241 C ASN A 14 19.278 10.739 5.655 1.00 52.42 C ATOM 242 O ASN A 14 20.476 10.586 5.896 1.00 32.11 O ATOM 243 CB ASN A 14 18.069 11.266 3.529 1.00 55.34 C ATOM 244 CG ASN A 14 18.378 11.056 2.059 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.788 11.983 1.361 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.180 9.833 1.582 1.00 63.12 N ATOM 0 H ASN A 14 16.677 9.388 4.316 1.00 35.44 H new ATOM 0 HA ASN A 14 19.391 9.601 3.849 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.989 11.325 3.666 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.484 12.221 3.852 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.369 9.632 0.600 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.839 9.095 2.197 1.00 63.12 H new ATOM 253 N PRO A 15 18.469 11.434 6.468 1.00 51.30 N ATOM 254 CA PRO A 15 18.940 12.063 7.706 1.00 5.31 C ATOM 255 C PRO A 15 19.300 11.040 8.777 1.00 2.14 C ATOM 256 O PRO A 15 20.356 11.127 9.402 1.00 5.33 O ATOM 257 CB PRO A 15 17.743 12.906 8.153 1.00 53.03 C ATOM 258 CG PRO A 15 16.559 12.234 7.551 1.00 61.31 C ATOM 259 CD PRO A 15 17.031 11.657 6.244 1.00 34.45 C ATOM 0 HA PRO A 15 19.851 12.640 7.548 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.668 12.941 9.240 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.833 13.935 7.806 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.178 11.452 8.208 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.746 12.943 7.394 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.513 10.728 6.005 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.855 12.343 5.415 1.00 34.45 H new ATOM 267 N ILE A 16 18.416 10.070 8.982 1.00 42.30 N ATOM 268 CA ILE A 16 18.641 9.029 9.977 1.00 23.32 C ATOM 269 C ILE A 16 19.960 8.305 9.725 1.00 15.05 C ATOM 270 O ILE A 16 20.557 7.742 10.643 1.00 12.43 O ATOM 271 CB ILE A 16 17.496 7.998 9.984 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.169 8.681 10.318 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.791 6.885 10.978 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.958 7.826 10.018 1.00 3.11 C ATOM 0 H ILE A 16 17.537 9.983 8.472 1.00 42.30 H new ATOM 0 HA ILE A 16 18.679 9.523 10.948 1.00 23.32 H new ATOM 0 HB ILE A 16 17.416 7.558 8.990 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.163 8.948 11.375 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.096 9.611 9.754 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.973 6.165 10.971 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.718 6.384 10.699 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.894 7.308 11.977 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.052 8.373 10.279 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.940 7.580 8.956 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.008 6.907 10.602 1.00 3.11 H new ATOM 286 N PHE A 17 20.411 8.326 8.475 1.00 22.53 N ATOM 287 CA PHE A 17 21.660 7.672 8.103 1.00 75.03 C ATOM 288 C PHE A 17 22.793 8.688 7.994 1.00 21.31 C ATOM 289 O PHE A 17 23.965 8.348 8.163 1.00 54.01 O ATOM 290 CB PHE A 17 21.496 6.931 6.774 1.00 72.10 C ATOM 291 CG PHE A 17 22.748 6.244 6.312 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.631 6.884 5.456 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.044 4.957 6.733 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.785 6.254 5.030 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.196 4.323 6.310 1.00 63.24 C ATOM 296 CZ PHE A 17 25.067 4.971 5.457 1.00 42.30 C ATOM 0 H PHE A 17 19.931 8.788 7.703 1.00 22.53 H new ATOM 0 HA PHE A 17 21.912 6.954 8.883 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.702 6.191 6.875 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.177 7.639 6.009 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.415 7.887 5.118 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.366 4.444 7.399 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.465 6.764 4.364 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.415 3.320 6.646 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.967 4.476 5.124 1.00 42.30 H new ATOM 306 N CYS A 18 22.437 9.935 7.710 1.00 34.24 N ATOM 307 CA CYS A 18 23.422 11.002 7.578 1.00 25.42 C ATOM 308 C CYS A 18 23.918 11.458 8.948 1.00 32.04 C ATOM 309 O CYS A 18 25.047 11.930 9.084 1.00 21.51 O ATOM 310 CB CYS A 18 22.822 12.188 6.821 1.00 50.24 C ATOM 311 SG CYS A 18 23.062 12.116 5.016 1.00 40.21 S ATOM 0 H CYS A 18 21.472 10.233 7.566 1.00 34.24 H new ATOM 0 HA CYS A 18 24.270 10.611 7.015 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.754 12.238 7.033 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.266 13.109 7.199 1.00 50.24 H new ATOM 0 HG CYS A 18 22.107 11.416 4.479 1.00 40.21 H new ATOM 316 N ILE A 19 23.066 11.311 9.958 1.00 64.22 N ATOM 317 CA ILE A 19 23.419 11.706 11.315 1.00 51.21 C ATOM 318 C ILE A 19 22.883 10.707 12.335 1.00 51.32 C ATOM 319 O ILE A 19 21.764 10.211 12.204 1.00 31.33 O ATOM 320 CB ILE A 19 22.876 13.107 11.654 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.384 13.193 11.323 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.655 14.173 10.897 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.683 14.355 11.993 1.00 63.11 C ATOM 0 H ILE A 19 22.128 10.922 9.862 1.00 64.22 H new ATOM 0 HA ILE A 19 24.508 11.725 11.364 1.00 51.21 H new ATOM 0 HB ILE A 19 23.002 13.282 12.722 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.264 13.280 10.243 1.00 53.54 H new ATOM 0 HG13 ILE A 19 20.899 12.264 11.624 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.260 15.158 11.146 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.707 14.122 11.177 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.556 14.003 9.825 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.629 14.354 11.714 1.00 63.11 H new ATOM 0 HD12 ILE A 19 20.772 14.259 13.075 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.142 15.290 11.673 1.00 63.11 H new ATOM 335 N ARG A 20 23.690 10.415 13.351 1.00 11.22 N ATOM 336 CA ARG A 20 23.296 9.476 14.394 1.00 55.53 C ATOM 337 C ARG A 20 22.298 10.115 15.353 1.00 10.22 C ATOM 338 O ARG A 20 21.424 9.440 15.896 1.00 20.14 O ATOM 339 CB ARG A 20 24.526 8.993 15.165 1.00 20.13 C ATOM 340 CG ARG A 20 25.642 8.478 14.272 1.00 32.34 C ATOM 341 CD ARG A 20 25.222 7.222 13.523 1.00 41.03 C ATOM 342 NE ARG A 20 26.363 6.536 12.923 1.00 21.41 N ATOM 343 CZ ARG A 20 27.250 5.836 13.621 1.00 1.50 C ATOM 344 NH1 ARG A 20 27.130 5.731 14.937 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 28.261 5.239 13.003 1.00 63.03 N ATOM 0 H ARG A 20 24.620 10.815 13.473 1.00 11.22 H new ATOM 0 HA ARG A 20 22.816 8.621 13.917 1.00 55.53 H new ATOM 0 HB2 ARG A 20 24.908 9.813 15.773 1.00 20.13 H new ATOM 0 HB3 ARG A 20 24.226 8.201 15.851 1.00 20.13 H new ATOM 0 HG2 ARG A 20 25.924 9.252 13.558 1.00 32.34 H new ATOM 0 HG3 ARG A 20 26.524 8.265 14.876 1.00 32.34 H new ATOM 0 HD2 ARG A 20 24.711 6.545 14.208 1.00 41.03 H new ATOM 0 HD3 ARG A 20 24.507 7.486 12.744 1.00 41.03 H new ATOM 0 HE ARG A 20 26.486 6.598 11.912 1.00 21.41 H new ATOM 0 HH11 ARG A 20 26.355 6.189 15.417 1.00 1.51 H new ATOM 0 HH12 ARG A 20 27.813 5.193 15.470 1.00 1.51 H new ATOM 0 HH21 ARG A 20 28.358 5.317 11.991 1.00 63.03 H new ATOM 0 HH22 ARG A 20 28.941 4.702 13.540 1.00 63.03 H new ATOM 359 N ARG A 21 22.435 11.421 15.560 1.00 75.24 N ATOM 360 CA ARG A 21 21.548 12.151 16.456 1.00 13.12 C ATOM 361 C ARG A 21 20.125 12.183 15.904 1.00 52.31 C ATOM 362 O ARG A 21 19.873 12.747 14.839 1.00 44.34 O ATOM 363 CB ARG A 21 22.058 13.578 16.663 1.00 25.14 C ATOM 364 CG ARG A 21 22.295 13.935 18.120 1.00 22.02 C ATOM 365 CD ARG A 21 21.959 15.392 18.400 1.00 71.50 C ATOM 366 NE ARG A 21 22.395 15.808 19.731 1.00 41.24 N ATOM 367 CZ ARG A 21 23.668 15.992 20.062 1.00 13.43 C ATOM 368 NH1 ARG A 21 24.625 15.797 19.167 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 23.984 16.372 21.294 1.00 11.51 N ATOM 0 H ARG A 21 23.153 11.995 15.118 1.00 75.24 H new ATOM 0 HA ARG A 21 21.536 11.634 17.416 1.00 13.12 H new ATOM 0 HB2 ARG A 21 22.989 13.706 16.111 1.00 25.14 H new ATOM 0 HB3 ARG A 21 21.337 14.277 16.239 1.00 25.14 H new ATOM 0 HG2 ARG A 21 21.687 13.292 18.757 1.00 22.02 H new ATOM 0 HG3 ARG A 21 23.337 13.745 18.377 1.00 22.02 H new ATOM 0 HD2 ARG A 21 22.433 16.024 17.649 1.00 71.50 H new ATOM 0 HD3 ARG A 21 20.883 15.540 18.308 1.00 71.50 H new ATOM 0 HE ARG A 21 21.683 15.966 20.444 1.00 41.24 H new ATOM 0 HH11 ARG A 21 24.385 15.504 18.220 1.00 22.11 H new ATOM 0 HH12 ARG A 21 25.601 15.939 19.425 1.00 22.11 H new ATOM 0 HH21 ARG A 21 23.249 16.522 21.986 1.00 11.51 H new ATOM 0 HH22 ARG A 21 24.961 16.514 21.549 1.00 11.51 H new ATOM 383 N ALA A 22 19.199 11.573 16.636 1.00 41.44 N ATOM 384 CA ALA A 22 17.802 11.533 16.221 1.00 21.14 C ATOM 385 C ALA A 22 16.910 12.254 17.226 1.00 11.40 C ATOM 386 O ALA A 22 16.042 13.041 16.848 1.00 30.30 O ATOM 387 CB ALA A 22 17.344 10.093 16.045 1.00 11.14 C ATOM 0 H ALA A 22 19.391 11.100 17.519 1.00 41.44 H new ATOM 0 HA ALA A 22 17.719 12.049 15.264 1.00 21.14 H new ATOM 0 HB1 ALA A 22 16.299 10.079 15.735 1.00 11.14 H new ATOM 0 HB2 ALA A 22 17.955 9.607 15.284 1.00 11.14 H new ATOM 0 HB3 ALA A 22 17.449 9.560 16.990 1.00 11.14 H new ATOM 393 N SER A 23 17.128 11.980 18.508 1.00 72.02 N ATOM 394 CA SER A 23 16.341 12.600 19.567 1.00 40.12 C ATOM 395 C SER A 23 17.185 13.592 20.362 1.00 55.40 C ATOM 396 O SER A 23 18.415 13.552 20.346 1.00 42.23 O ATOM 397 CB SER A 23 15.774 11.529 20.503 1.00 41.50 C ATOM 398 OG SER A 23 14.508 11.078 20.053 1.00 32.43 O ATOM 0 H SER A 23 17.843 11.332 18.838 1.00 72.02 H new ATOM 0 HA SER A 23 15.516 13.142 19.104 1.00 40.12 H new ATOM 0 HB2 SER A 23 16.465 10.688 20.559 1.00 41.50 H new ATOM 0 HB3 SER A 23 15.682 11.934 21.511 1.00 41.50 H new ATOM 0 HG SER A 23 14.168 10.393 20.666 1.00 32.43 H new ATOM 404 N PRO A 24 16.508 14.504 21.076 1.00 40.42 N ATOM 405 CA PRO A 24 17.174 15.523 21.892 1.00 32.43 C ATOM 406 C PRO A 24 17.859 14.928 23.118 1.00 1.03 C ATOM 407 O PRO A 24 18.826 15.489 23.635 1.00 23.21 O ATOM 408 CB PRO A 24 16.027 16.444 22.314 1.00 64.13 C ATOM 409 CG PRO A 24 14.811 15.583 22.265 1.00 24.34 C ATOM 410 CD PRO A 24 15.041 14.609 21.143 1.00 55.11 C ATOM 0 HA PRO A 24 17.967 16.031 21.343 1.00 32.43 H new ATOM 0 HB2 PRO A 24 16.189 16.844 23.315 1.00 64.13 H new ATOM 0 HB3 PRO A 24 15.936 17.296 21.641 1.00 64.13 H new ATOM 0 HG2 PRO A 24 14.663 15.062 23.211 1.00 24.34 H new ATOM 0 HG3 PRO A 24 13.917 16.180 22.087 1.00 24.34 H new ATOM 0 HD2 PRO A 24 14.578 13.644 21.348 1.00 55.11 H new ATOM 0 HD3 PRO A 24 14.621 14.971 20.205 1.00 55.11 H new ATOM 418 N THR A 25 17.353 13.789 23.578 1.00 53.12 N ATOM 419 CA THR A 25 17.916 13.118 24.744 1.00 33.22 C ATOM 420 C THR A 25 19.153 12.312 24.369 1.00 53.25 C ATOM 421 O THR A 25 20.060 12.130 25.183 1.00 44.21 O ATOM 422 CB THR A 25 16.887 12.182 25.404 1.00 13.42 C ATOM 423 OG1 THR A 25 17.466 11.549 26.550 1.00 40.31 O ATOM 424 CG2 THR A 25 16.409 11.124 24.421 1.00 12.12 C ATOM 0 H THR A 25 16.554 13.311 23.161 1.00 53.12 H new ATOM 0 HA THR A 25 18.195 13.897 25.454 1.00 33.22 H new ATOM 0 HB THR A 25 16.030 12.780 25.714 1.00 13.42 H new ATOM 0 HG1 THR A 25 16.805 10.956 26.965 1.00 40.31 H new ATOM 0 HG21 THR A 25 15.683 10.475 24.910 1.00 12.12 H new ATOM 0 HG22 THR A 25 15.943 11.609 23.563 1.00 12.12 H new ATOM 0 HG23 THR A 25 17.259 10.530 24.085 1.00 12.12 H new TER 432 THR A 25