USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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 ALA N :NH3+ -129:sc= -0.0565 (180deg=-2.75!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 150:sc= -0.0429 (180deg=-0.442) USER MOD Single : A 9 THR OG1 : rot 74:sc= 1.08 USER MOD Single : A 11 THR OG1 : rot 73:sc= 0.0747 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.865 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.62 USER MOD Single : A 28 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.2!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0776 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.661 28.857 10.417 1.00 0.00 N ATOM 2 CA ALA A 1 3.533 29.361 11.249 1.00 0.00 C ATOM 3 C ALA A 1 2.474 28.271 11.379 1.00 0.00 C ATOM 4 O ALA A 1 2.633 27.171 10.848 1.00 0.00 O ATOM 5 CB ALA A 1 2.932 30.603 10.589 1.00 0.00 C ATOM 0 H1 ALA A 1 5.559 29.019 10.915 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.539 27.838 10.246 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.674 29.361 9.507 1.00 0.00 H new ATOM 0 HA ALA A 1 3.895 29.626 12.242 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.106 30.974 11.196 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.696 31.376 10.505 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.565 30.346 9.595 1.00 0.00 H new ATOM 11 N SER A 2 1.394 28.584 12.088 1.00 0.00 N ATOM 12 CA SER A 2 0.315 27.623 12.281 1.00 0.00 C ATOM 13 C SER A 2 -0.213 27.137 10.934 1.00 0.00 C ATOM 14 O SER A 2 -0.381 25.938 10.719 1.00 0.00 O ATOM 15 CB SER A 2 -0.823 28.266 13.073 1.00 0.00 C ATOM 16 OG SER A 2 -0.418 28.431 14.427 1.00 0.00 O ATOM 0 H SER A 2 1.244 29.488 12.535 1.00 0.00 H new ATOM 0 HA SER A 2 0.707 26.771 12.837 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.084 29.231 12.639 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.715 27.642 13.022 1.00 0.00 H new ATOM 0 HG SER A 2 -1.145 28.845 14.938 1.00 0.00 H new ATOM 22 N LYS A 3 -0.470 28.080 10.032 1.00 0.00 N ATOM 23 CA LYS A 3 -0.977 27.736 8.709 1.00 0.00 C ATOM 24 C LYS A 3 0.024 26.859 7.964 1.00 0.00 C ATOM 25 O LYS A 3 -0.360 25.930 7.254 1.00 0.00 O ATOM 26 CB LYS A 3 -1.238 29.010 7.903 1.00 0.00 C ATOM 27 CG LYS A 3 -2.592 28.902 7.199 1.00 0.00 C ATOM 28 CD LYS A 3 -2.809 30.131 6.314 1.00 0.00 C ATOM 29 CE LYS A 3 -2.883 29.698 4.848 1.00 0.00 C ATOM 30 NZ LYS A 3 -4.082 28.835 4.647 1.00 0.00 N ATOM 0 H LYS A 3 -0.337 29.079 10.191 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.909 27.184 8.830 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.227 29.878 8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.446 29.157 7.169 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.628 27.995 6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.392 28.826 7.936 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.729 30.641 6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.994 30.841 6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.939 30.573 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.979 29.154 4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.433 28.949 3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.825 27.840 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.826 29.113 5.318 1.00 0.00 H new ATOM 44 N GLU A 4 1.308 27.159 8.132 1.00 0.00 N ATOM 45 CA GLU A 4 2.357 26.392 7.471 1.00 0.00 C ATOM 46 C GLU A 4 2.301 24.929 7.894 1.00 0.00 C ATOM 47 O GLU A 4 2.313 24.027 7.055 1.00 0.00 O ATOM 48 CB GLU A 4 3.728 26.971 7.823 1.00 0.00 C ATOM 49 CG GLU A 4 4.609 26.996 6.573 1.00 0.00 C ATOM 50 CD GLU A 4 6.045 27.336 6.952 1.00 0.00 C ATOM 51 OE1 GLU A 4 6.352 28.514 7.034 1.00 0.00 O ATOM 52 OE2 GLU A 4 6.818 26.413 7.157 1.00 0.00 O ATOM 0 H GLU A 4 1.646 27.923 8.717 1.00 0.00 H new ATOM 0 HA GLU A 4 2.200 26.454 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.617 27.979 8.222 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.199 26.370 8.601 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.576 26.027 6.076 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.228 27.731 5.864 1.00 0.00 H new ATOM 59 N LEU A 5 2.242 24.699 9.202 1.00 0.00 N ATOM 60 CA LEU A 5 2.185 23.340 9.727 1.00 0.00 C ATOM 61 C LEU A 5 0.914 22.641 9.258 1.00 0.00 C ATOM 62 O LEU A 5 0.936 21.462 8.905 1.00 0.00 O ATOM 63 CB LEU A 5 2.222 23.366 11.256 1.00 0.00 C ATOM 64 CG LEU A 5 3.613 23.797 11.727 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.481 24.714 12.944 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.427 22.558 12.110 1.00 0.00 C ATOM 0 H LEU A 5 2.232 25.430 9.913 1.00 0.00 H new ATOM 0 HA LEU A 5 3.049 22.790 9.355 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.468 24.055 11.637 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.982 22.380 11.653 1.00 0.00 H new ATOM 0 HG LEU A 5 4.118 24.332 10.923 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.472 25.020 13.278 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.901 25.596 12.674 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.976 24.180 13.749 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.418 22.863 12.446 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.920 22.024 12.914 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.523 21.904 11.244 1.00 0.00 H new ATOM 78 N GLU A 6 -0.192 23.377 9.252 1.00 0.00 N ATOM 79 CA GLU A 6 -1.468 22.817 8.822 1.00 0.00 C ATOM 80 C GLU A 6 -1.366 22.290 7.394 1.00 0.00 C ATOM 81 O GLU A 6 -1.831 21.192 7.092 1.00 0.00 O ATOM 82 CB GLU A 6 -2.558 23.887 8.895 1.00 0.00 C ATOM 83 CG GLU A 6 -3.933 23.217 8.911 1.00 0.00 C ATOM 84 CD GLU A 6 -4.214 22.636 10.292 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.330 23.410 11.227 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.309 21.423 10.395 1.00 0.00 O ATOM 0 H GLU A 6 -0.231 24.355 9.538 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.724 21.991 9.486 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.427 24.493 9.791 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.480 24.559 8.041 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.703 23.942 8.649 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.971 22.427 8.161 1.00 0.00 H new ATOM 93 N LEU A 7 -0.755 23.080 6.517 1.00 0.00 N ATOM 94 CA LEU A 7 -0.599 22.679 5.124 1.00 0.00 C ATOM 95 C LEU A 7 0.299 21.452 5.018 1.00 0.00 C ATOM 96 O LEU A 7 -0.023 20.493 4.315 1.00 0.00 O ATOM 97 CB LEU A 7 0.008 23.825 4.314 1.00 0.00 C ATOM 98 CG LEU A 7 -0.985 24.278 3.240 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.256 24.821 3.901 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.346 25.378 2.392 1.00 0.00 C ATOM 0 H LEU A 7 -0.363 23.994 6.744 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.583 22.433 4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.253 24.659 4.972 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.939 23.502 3.849 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.244 23.428 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.958 25.141 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.714 24.039 4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.002 25.670 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.051 25.703 1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.087 26.224 3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.555 24.993 1.916 1.00 0.00 H new ATOM 112 N ILE A 8 1.428 21.488 5.717 1.00 0.00 N ATOM 113 CA ILE A 8 2.366 20.373 5.691 1.00 0.00 C ATOM 114 C ILE A 8 1.673 19.079 6.106 1.00 0.00 C ATOM 115 O ILE A 8 1.927 18.018 5.536 1.00 0.00 O ATOM 116 CB ILE A 8 3.537 20.652 6.632 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.423 21.744 6.027 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.357 19.375 6.818 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.354 22.299 7.107 1.00 0.00 C ATOM 0 H ILE A 8 1.714 22.271 6.304 1.00 0.00 H new ATOM 0 HA ILE A 8 2.739 20.261 4.673 1.00 0.00 H new ATOM 0 HB ILE A 8 3.158 20.983 7.599 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.007 21.338 5.201 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.806 22.543 5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.193 19.574 7.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.725 18.596 7.245 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.738 19.044 5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.986 23.077 6.678 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.760 22.720 7.918 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.980 21.496 7.495 1.00 0.00 H new ATOM 131 N THR A 9 0.794 19.177 7.101 1.00 0.00 N ATOM 132 CA THR A 9 0.068 18.008 7.584 1.00 0.00 C ATOM 133 C THR A 9 -0.875 17.485 6.505 1.00 0.00 C ATOM 134 O THR A 9 -0.976 16.279 6.284 1.00 0.00 O ATOM 135 CB THR A 9 -0.731 18.375 8.841 1.00 0.00 C ATOM 136 OG1 THR A 9 0.147 18.931 9.810 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.409 17.130 9.421 1.00 0.00 C ATOM 0 H THR A 9 0.569 20.047 7.584 1.00 0.00 H new ATOM 0 HA THR A 9 0.786 17.226 7.829 1.00 0.00 H new ATOM 0 HB THR A 9 -1.498 19.103 8.575 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.402 19.838 9.539 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.973 17.405 10.313 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.086 16.706 8.680 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.651 16.392 9.684 1.00 0.00 H new ATOM 145 N LEU A 10 -1.564 18.400 5.829 1.00 0.00 N ATOM 146 CA LEU A 10 -2.494 18.016 4.773 1.00 0.00 C ATOM 147 C LEU A 10 -1.749 17.335 3.629 1.00 0.00 C ATOM 148 O LEU A 10 -2.257 16.396 3.018 1.00 0.00 O ATOM 149 CB LEU A 10 -3.229 19.252 4.246 1.00 0.00 C ATOM 150 CG LEU A 10 -4.249 19.721 5.287 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.443 21.234 5.165 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.587 19.018 5.042 1.00 0.00 C ATOM 0 H LEU A 10 -1.497 19.405 5.992 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.219 17.316 5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.517 20.049 4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.732 19.017 3.308 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.886 19.479 6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.169 21.569 5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.492 21.738 5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.807 21.475 4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.314 19.351 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.949 19.262 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.452 17.940 5.126 1.00 0.00 H new ATOM 164 N THR A 11 -0.545 17.815 3.345 1.00 0.00 N ATOM 165 CA THR A 11 0.258 17.240 2.272 1.00 0.00 C ATOM 166 C THR A 11 0.662 15.809 2.610 1.00 0.00 C ATOM 167 O THR A 11 0.505 14.903 1.796 1.00 0.00 O ATOM 168 CB THR A 11 1.512 18.086 2.046 1.00 0.00 C ATOM 169 OG1 THR A 11 1.135 19.367 1.557 1.00 0.00 O ATOM 170 CG2 THR A 11 2.415 17.394 1.024 1.00 0.00 C ATOM 0 H THR A 11 -0.106 18.593 3.837 1.00 0.00 H new ATOM 0 HA THR A 11 -0.342 17.230 1.362 1.00 0.00 H new ATOM 0 HB THR A 11 2.050 18.200 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.738 19.891 2.284 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.309 17.996 0.862 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.702 16.411 1.398 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.878 17.281 0.082 1.00 0.00 H new ATOM 178 N VAL A 12 1.185 15.613 3.814 1.00 0.00 N ATOM 179 CA VAL A 12 1.611 14.286 4.243 1.00 0.00 C ATOM 180 C VAL A 12 0.436 13.310 4.247 1.00 0.00 C ATOM 181 O VAL A 12 0.617 12.104 4.099 1.00 0.00 O ATOM 182 CB VAL A 12 2.208 14.366 5.649 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.503 12.955 6.163 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.506 15.174 5.606 1.00 0.00 C ATOM 0 H VAL A 12 1.324 16.349 4.506 1.00 0.00 H new ATOM 0 HA VAL A 12 2.362 13.924 3.541 1.00 0.00 H new ATOM 0 HB VAL A 12 1.497 14.853 6.317 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.928 13.014 7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.578 12.379 6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.213 12.466 5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.932 15.232 6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.216 14.687 4.937 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.296 16.180 5.243 1.00 0.00 H new ATOM 194 N GLY A 13 -0.764 13.843 4.418 1.00 0.00 N ATOM 195 CA GLY A 13 -1.968 13.019 4.448 1.00 0.00 C ATOM 196 C GLY A 13 -2.327 12.515 3.058 1.00 0.00 C ATOM 197 O GLY A 13 -2.641 11.339 2.870 1.00 0.00 O ATOM 0 H GLY A 13 -0.933 14.842 4.538 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.815 12.172 5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.798 13.598 4.853 1.00 0.00 H new ATOM 201 N PHE A 14 -2.270 13.417 2.089 1.00 0.00 N ATOM 202 CA PHE A 14 -2.589 13.078 0.711 1.00 0.00 C ATOM 203 C PHE A 14 -1.451 12.290 0.090 1.00 0.00 C ATOM 204 O PHE A 14 -1.664 11.441 -0.777 1.00 0.00 O ATOM 205 CB PHE A 14 -2.832 14.352 -0.104 1.00 0.00 C ATOM 206 CG PHE A 14 -2.964 13.998 -1.567 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.003 13.162 -1.988 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.047 14.501 -2.499 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.126 12.825 -3.342 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.170 14.164 -3.852 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.210 13.327 -4.275 1.00 0.00 C ATOM 0 H PHE A 14 -2.005 14.391 2.233 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.493 12.470 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.737 14.851 0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.008 15.050 0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.711 12.776 -1.269 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.246 15.148 -2.174 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.927 12.178 -3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.462 14.550 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.306 13.069 -5.319 1.00 0.00 H new ATOM 221 N GLY A 15 -0.242 12.579 0.543 1.00 0.00 N ATOM 222 CA GLY A 15 0.935 11.898 0.027 1.00 0.00 C ATOM 223 C GLY A 15 0.989 10.467 0.533 1.00 0.00 C ATOM 224 O GLY A 15 1.374 9.554 -0.197 1.00 0.00 O ATOM 0 H GLY A 15 -0.050 13.276 1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.917 11.904 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.834 12.432 0.333 1.00 0.00 H new ATOM 228 N ILE A 16 0.590 10.275 1.783 1.00 0.00 N ATOM 229 CA ILE A 16 0.593 8.945 2.373 1.00 0.00 C ATOM 230 C ILE A 16 -0.474 8.074 1.735 1.00 0.00 C ATOM 231 O ILE A 16 -0.250 6.896 1.458 1.00 0.00 O ATOM 232 CB ILE A 16 0.342 9.049 3.874 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.587 9.623 4.553 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.018 7.666 4.441 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.549 8.491 4.908 1.00 0.00 C ATOM 0 H ILE A 16 0.263 11.016 2.403 1.00 0.00 H new ATOM 0 HA ILE A 16 1.566 8.488 2.196 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.505 9.709 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.078 10.336 3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.303 10.168 5.453 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.161 7.745 5.513 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.873 7.272 3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.857 6.994 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.434 8.904 5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.057 7.795 5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.843 7.965 4.000 1.00 0.00 H new ATOM 247 N LEU A 17 -1.632 8.664 1.508 1.00 0.00 N ATOM 248 CA LEU A 17 -2.745 7.938 0.900 1.00 0.00 C ATOM 249 C LEU A 17 -2.360 7.423 -0.483 1.00 0.00 C ATOM 250 O LEU A 17 -2.579 6.255 -0.801 1.00 0.00 O ATOM 251 CB LEU A 17 -3.968 8.849 0.778 1.00 0.00 C ATOM 252 CG LEU A 17 -5.143 8.242 1.547 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.826 8.231 3.044 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.401 9.079 1.302 1.00 0.00 C ATOM 0 H LEU A 17 -1.832 9.639 1.732 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.986 7.090 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.736 9.839 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.235 8.977 -0.271 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.310 7.221 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.664 7.798 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.931 7.635 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.657 9.252 3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.238 8.647 1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.231 10.100 1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.630 9.088 0.236 1.00 0.00 H new ATOM 266 N ILE A 18 -1.788 8.299 -1.299 1.00 0.00 N ATOM 267 CA ILE A 18 -1.381 7.915 -2.644 1.00 0.00 C ATOM 268 C ILE A 18 -0.357 6.789 -2.585 1.00 0.00 C ATOM 269 O ILE A 18 -0.392 5.857 -3.387 1.00 0.00 O ATOM 270 CB ILE A 18 -0.788 9.123 -3.370 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.864 10.205 -3.535 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.263 8.693 -4.740 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.652 9.988 -4.832 1.00 0.00 C ATOM 0 H ILE A 18 -1.597 9.271 -1.056 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.256 7.563 -3.190 1.00 0.00 H new ATOM 0 HB ILE A 18 0.037 9.529 -2.785 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.543 10.183 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.398 11.190 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.159 9.556 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.508 7.934 -4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.082 8.282 -5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.410 10.765 -4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.972 10.034 -5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.135 9.011 -4.805 1.00 0.00 H new ATOM 285 N PHE A 19 0.551 6.875 -1.621 1.00 0.00 N ATOM 286 CA PHE A 19 1.576 5.853 -1.460 1.00 0.00 C ATOM 287 C PHE A 19 0.935 4.506 -1.133 1.00 0.00 C ATOM 288 O PHE A 19 1.266 3.478 -1.730 1.00 0.00 O ATOM 289 CB PHE A 19 2.533 6.255 -0.335 1.00 0.00 C ATOM 290 CG PHE A 19 3.812 6.795 -0.930 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.795 7.984 -1.666 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.017 6.105 -0.743 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.979 8.484 -2.220 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.202 6.604 -1.296 1.00 0.00 C ATOM 295 CZ PHE A 19 6.184 7.794 -2.034 1.00 0.00 C ATOM 0 H PHE A 19 0.598 7.636 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 19 2.131 5.761 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.068 7.009 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.749 5.394 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.867 8.517 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.031 5.188 -0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.964 9.401 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.131 6.071 -1.154 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.099 8.180 -2.460 1.00 0.00 H new ATOM 305 N SER A 20 0.010 4.517 -0.181 1.00 0.00 N ATOM 306 CA SER A 20 -0.667 3.289 0.216 1.00 0.00 C ATOM 307 C SER A 20 -1.456 2.708 -0.950 1.00 0.00 C ATOM 308 O SER A 20 -1.463 1.494 -1.160 1.00 0.00 O ATOM 309 CB SER A 20 -1.599 3.559 1.395 1.00 0.00 C ATOM 310 OG SER A 20 -0.966 3.133 2.593 1.00 0.00 O ATOM 0 H SER A 20 -0.286 5.352 0.325 1.00 0.00 H new ATOM 0 HA SER A 20 0.088 2.563 0.518 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.836 4.621 1.452 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.542 3.029 1.259 1.00 0.00 H new ATOM 0 HG SER A 20 -1.558 3.305 3.355 1.00 0.00 H new ATOM 316 N LEU A 21 -2.117 3.572 -1.705 1.00 0.00 N ATOM 317 CA LEU A 21 -2.891 3.128 -2.843 1.00 0.00 C ATOM 318 C LEU A 21 -2.011 2.351 -3.815 1.00 0.00 C ATOM 319 O LEU A 21 -2.422 1.326 -4.358 1.00 0.00 O ATOM 320 CB LEU A 21 -3.478 4.346 -3.546 1.00 0.00 C ATOM 321 CG LEU A 21 -4.224 3.893 -4.795 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.569 4.615 -4.877 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.392 4.226 -6.034 1.00 0.00 C ATOM 0 H LEU A 21 -2.130 4.580 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.691 2.472 -2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.155 4.876 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.684 5.043 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.392 2.817 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.102 4.291 -5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.163 4.379 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.402 5.691 -4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.925 3.902 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.224 5.302 -6.081 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.433 3.711 -5.977 1.00 0.00 H new ATOM 335 N ILE A 22 -0.800 2.849 -4.032 1.00 0.00 N ATOM 336 CA ILE A 22 0.132 2.196 -4.947 1.00 0.00 C ATOM 337 C ILE A 22 0.482 0.800 -4.451 1.00 0.00 C ATOM 338 O ILE A 22 0.599 -0.140 -5.237 1.00 0.00 O ATOM 339 CB ILE A 22 1.410 3.027 -5.084 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.095 4.325 -5.828 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.451 2.230 -5.875 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.283 5.282 -5.715 1.00 0.00 C ATOM 0 H ILE A 22 -0.441 3.696 -3.592 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.350 2.113 -5.921 1.00 0.00 H new ATOM 0 HB ILE A 22 1.801 3.259 -4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.884 4.113 -6.876 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.201 4.788 -5.410 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.362 2.820 -5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.675 1.302 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.058 2.001 -6.865 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.057 6.207 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.473 5.504 -4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.167 4.818 -6.154 1.00 0.00 H new ATOM 354 N VAL A 23 0.646 0.667 -3.142 1.00 0.00 N ATOM 355 CA VAL A 23 0.983 -0.625 -2.555 1.00 0.00 C ATOM 356 C VAL A 23 -0.219 -1.565 -2.609 1.00 0.00 C ATOM 357 O VAL A 23 -0.079 -2.751 -2.906 1.00 0.00 O ATOM 358 CB VAL A 23 1.425 -0.437 -1.103 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.896 -1.773 -0.527 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.574 0.571 -1.051 1.00 0.00 C ATOM 0 H VAL A 23 0.553 1.429 -2.471 1.00 0.00 H new ATOM 0 HA VAL A 23 1.799 -1.065 -3.128 1.00 0.00 H new ATOM 0 HB VAL A 23 0.584 -0.069 -0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.210 -1.633 0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.079 -2.493 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.736 -2.146 -1.113 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.892 0.708 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.411 0.199 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.239 1.526 -1.457 1.00 0.00 H new ATOM 370 N THR A 24 -1.398 -1.026 -2.319 1.00 0.00 N ATOM 371 CA THR A 24 -2.618 -1.828 -2.336 1.00 0.00 C ATOM 372 C THR A 24 -2.895 -2.344 -3.744 1.00 0.00 C ATOM 373 O THR A 24 -3.449 -3.431 -3.918 1.00 0.00 O ATOM 374 CB THR A 24 -3.805 -0.987 -1.855 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.493 -0.419 -0.592 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.048 -1.870 -1.725 1.00 0.00 C ATOM 0 H THR A 24 -1.536 -0.046 -2.071 1.00 0.00 H new ATOM 0 HA THR A 24 -2.483 -2.678 -1.667 1.00 0.00 H new ATOM 0 HB THR A 24 -4.004 -0.195 -2.576 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.850 0.311 -0.711 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.889 -1.267 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.286 -2.308 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.855 -2.666 -1.005 1.00 0.00 H new ATOM 384 N TYR A 25 -2.508 -1.560 -4.742 1.00 0.00 N ATOM 385 CA TYR A 25 -2.722 -1.947 -6.132 1.00 0.00 C ATOM 386 C TYR A 25 -1.773 -3.075 -6.520 1.00 0.00 C ATOM 387 O TYR A 25 -2.166 -4.029 -7.192 1.00 0.00 O ATOM 388 CB TYR A 25 -2.500 -0.744 -7.052 1.00 0.00 C ATOM 389 CG TYR A 25 -2.671 -1.170 -8.491 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.937 -1.123 -9.090 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.566 -1.612 -9.227 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.095 -1.519 -10.423 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.723 -2.006 -10.561 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.989 -1.961 -11.159 1.00 0.00 C ATOM 395 OH TYR A 25 -3.145 -2.349 -12.474 1.00 0.00 O ATOM 0 H TYR A 25 -2.047 -0.658 -4.618 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.749 -2.296 -6.241 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.209 0.048 -6.810 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.501 -0.336 -6.899 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.790 -0.781 -8.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.590 -1.649 -8.765 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.071 -1.484 -10.884 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.869 -2.344 -11.129 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.279 -2.627 -12.838 1.00 0.00 H new ATOM 405 N CYS A 26 -0.524 -2.960 -6.089 1.00 0.00 N ATOM 406 CA CYS A 26 0.470 -3.979 -6.393 1.00 0.00 C ATOM 407 C CYS A 26 0.047 -5.322 -5.807 1.00 0.00 C ATOM 408 O CYS A 26 0.281 -6.370 -6.407 1.00 0.00 O ATOM 409 CB CYS A 26 1.826 -3.574 -5.815 1.00 0.00 C ATOM 410 SG CYS A 26 2.488 -2.175 -6.753 1.00 0.00 S ATOM 0 H CYS A 26 -0.178 -2.178 -5.533 1.00 0.00 H new ATOM 0 HA CYS A 26 0.552 -4.073 -7.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.719 -3.303 -4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.518 -4.415 -5.859 1.00 0.00 H new ATOM 0 HG CYS A 26 1.915 -1.077 -6.358 1.00 0.00 H new ATOM 416 N ILE A 27 -0.576 -5.281 -4.633 1.00 0.00 N ATOM 417 CA ILE A 27 -1.025 -6.507 -3.982 1.00 0.00 C ATOM 418 C ILE A 27 -2.128 -7.171 -4.795 1.00 0.00 C ATOM 419 O ILE A 27 -2.073 -8.369 -5.074 1.00 0.00 O ATOM 420 CB ILE A 27 -1.540 -6.199 -2.575 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.358 -5.874 -1.661 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.286 -7.418 -2.026 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.847 -5.050 -0.467 1.00 0.00 C ATOM 0 H ILE A 27 -0.779 -4.424 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.177 -7.189 -3.914 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.217 -5.345 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.111 -6.795 -1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.400 -5.319 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.653 -7.199 -1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.128 -7.653 -2.677 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.609 -8.271 -1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.005 -4.818 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.295 -4.123 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.590 -5.621 0.090 1.00 0.00 H new ATOM 435 N ASN A 28 -3.131 -6.389 -5.177 1.00 0.00 N ATOM 436 CA ASN A 28 -4.237 -6.918 -5.960 1.00 0.00 C ATOM 437 C ASN A 28 -3.717 -7.631 -7.204 1.00 0.00 C ATOM 438 O ASN A 28 -4.229 -8.681 -7.594 1.00 0.00 O ATOM 439 CB ASN A 28 -5.173 -5.780 -6.371 1.00 0.00 C ATOM 440 CG ASN A 28 -6.081 -5.408 -5.203 1.00 0.00 C ATOM 441 OD1 ASN A 28 -6.561 -6.286 -4.485 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.347 -4.152 -4.968 1.00 0.00 N ATOM 0 H ASN A 28 -3.200 -5.395 -4.959 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.785 -7.635 -5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.591 -4.912 -6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.774 -6.083 -7.228 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.953 -3.896 -4.189 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.949 -3.426 -5.564 1.00 0.00 H new ATOM 449 N ALA A 29 -2.691 -7.059 -7.823 1.00 0.00 N ATOM 450 CA ALA A 29 -2.108 -7.651 -9.022 1.00 0.00 C ATOM 451 C ALA A 29 -1.421 -8.971 -8.692 1.00 0.00 C ATOM 452 O ALA A 29 -1.607 -9.971 -9.386 1.00 0.00 O ATOM 453 CB ALA A 29 -1.094 -6.686 -9.637 1.00 0.00 C ATOM 0 H ALA A 29 -2.248 -6.192 -7.518 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.909 -7.843 -9.736 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.662 -7.134 -10.532 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.593 -5.754 -9.902 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.303 -6.481 -8.916 1.00 0.00 H new ATOM 459 N LYS A 30 -0.628 -8.966 -7.628 1.00 0.00 N ATOM 460 CA LYS A 30 0.085 -10.168 -7.211 1.00 0.00 C ATOM 461 C LYS A 30 -0.900 -11.271 -6.832 1.00 0.00 C ATOM 462 O LYS A 30 -0.579 -12.456 -6.907 1.00 0.00 O ATOM 463 CB LYS A 30 0.986 -9.850 -6.016 1.00 0.00 C ATOM 464 CG LYS A 30 2.129 -8.936 -6.466 1.00 0.00 C ATOM 465 CD LYS A 30 2.732 -8.226 -5.250 1.00 0.00 C ATOM 466 CE LYS A 30 3.290 -9.260 -4.269 1.00 0.00 C ATOM 467 NZ LYS A 30 4.520 -8.720 -3.624 1.00 0.00 N ATOM 0 H LYS A 30 -0.462 -8.149 -7.041 1.00 0.00 H new ATOM 0 HA LYS A 30 0.696 -10.515 -8.044 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.407 -9.366 -5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.388 -10.772 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.896 -9.520 -6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.760 -8.202 -7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.525 -7.549 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.972 -7.618 -4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.544 -9.498 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.519 -10.188 -4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.899 -9.422 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.233 -8.514 -4.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.288 -7.846 -3.111 1.00 0.00 H new ATOM 481 N ALA A 31 -2.101 -10.871 -6.424 1.00 0.00 N ATOM 482 CA ALA A 31 -3.127 -11.834 -6.036 1.00 0.00 C ATOM 483 C ALA A 31 -3.948 -12.263 -7.247 1.00 0.00 C ATOM 484 O ALA A 31 -4.512 -13.357 -7.280 1.00 0.00 O ATOM 485 CB ALA A 31 -4.051 -11.214 -4.984 1.00 0.00 C ATOM 0 H ALA A 31 -2.386 -9.894 -6.354 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.635 -12.712 -5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.815 -11.938 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.468 -10.936 -4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.529 -10.326 -5.398 1.00 0.00 H new ATOM 491 N ASP A 32 -4.007 -11.393 -8.241 1.00 0.00 N ATOM 492 CA ASP A 32 -4.759 -11.691 -9.449 1.00 0.00 C ATOM 493 C ASP A 32 -4.082 -12.803 -10.239 1.00 0.00 C ATOM 494 O ASP A 32 -4.744 -13.620 -10.868 1.00 0.00 O ATOM 495 CB ASP A 32 -4.880 -10.439 -10.321 1.00 0.00 C ATOM 496 CG ASP A 32 -5.884 -9.470 -9.705 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.795 -9.937 -9.041 1.00 0.00 O ATOM 498 OD2 ASP A 32 -5.729 -8.277 -9.908 1.00 0.00 O ATOM 0 H ASP A 32 -3.548 -10.482 -8.237 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.756 -12.022 -9.158 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.907 -9.956 -10.416 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.198 -10.715 -11.326 1.00 0.00 H new ATOM 503 N VAL A 33 -2.761 -12.825 -10.194 1.00 0.00 N ATOM 504 CA VAL A 33 -1.995 -13.841 -10.909 1.00 0.00 C ATOM 505 C VAL A 33 -2.324 -15.236 -10.385 1.00 0.00 C ATOM 506 O VAL A 33 -1.983 -16.241 -11.011 1.00 0.00 O ATOM 507 CB VAL A 33 -0.497 -13.575 -10.756 1.00 0.00 C ATOM 508 CG1 VAL A 33 0.291 -14.752 -11.334 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.123 -12.295 -11.507 1.00 0.00 C ATOM 0 H VAL A 33 -2.195 -12.155 -9.673 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.265 -13.791 -11.964 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.257 -13.458 -9.699 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.359 -14.563 -11.225 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.027 -15.664 -10.799 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.049 -14.868 -12.390 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.945 -12.107 -11.397 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.364 -12.410 -12.564 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.683 -11.455 -11.096 1.00 0.00 H new ATOM 519 N LEU A 34 -2.983 -15.294 -9.233 1.00 0.00 N ATOM 520 CA LEU A 34 -3.347 -16.571 -8.636 1.00 0.00 C ATOM 521 C LEU A 34 -4.774 -16.944 -8.985 1.00 0.00 C ATOM 522 O LEU A 34 -5.063 -18.077 -9.369 1.00 0.00 O ATOM 523 CB LEU A 34 -3.204 -16.490 -7.123 1.00 0.00 C ATOM 524 CG LEU A 34 -1.722 -16.513 -6.739 1.00 0.00 C ATOM 525 CD1 LEU A 34 -0.984 -15.344 -7.397 1.00 0.00 C ATOM 526 CD2 LEU A 34 -1.601 -16.393 -5.225 1.00 0.00 C ATOM 0 H LEU A 34 -3.274 -14.476 -8.698 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.679 -17.336 -9.032 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.671 -15.577 -6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.723 -17.326 -6.654 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.279 -17.448 -7.081 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.068 -15.373 -7.115 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.072 -15.422 -8.481 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.423 -14.403 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.549 -16.408 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.051 -15.456 -4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.116 -17.229 -4.751 1.00 0.00 H new ATOM 538 N PHE A 35 -5.661 -15.981 -8.835 1.00 0.00 N ATOM 539 CA PHE A 35 -7.077 -16.208 -9.126 1.00 0.00 C ATOM 540 C PHE A 35 -7.361 -16.141 -10.621 1.00 0.00 C ATOM 541 O PHE A 35 -8.222 -16.856 -11.132 1.00 0.00 O ATOM 542 CB PHE A 35 -7.938 -15.167 -8.414 1.00 0.00 C ATOM 543 CG PHE A 35 -8.017 -15.488 -6.940 1.00 0.00 C ATOM 544 CD1 PHE A 35 -8.784 -16.571 -6.496 1.00 0.00 C ATOM 545 CD2 PHE A 35 -7.314 -14.703 -6.019 1.00 0.00 C ATOM 546 CE1 PHE A 35 -8.849 -16.869 -5.129 1.00 0.00 C ATOM 547 CE2 PHE A 35 -7.378 -15.001 -4.653 1.00 0.00 C ATOM 548 CZ PHE A 35 -8.146 -16.084 -4.208 1.00 0.00 C ATOM 0 H PHE A 35 -5.437 -15.038 -8.516 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.324 -17.207 -8.767 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.515 -14.173 -8.557 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.939 -15.152 -8.846 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -9.326 -17.177 -7.207 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.722 -13.867 -6.362 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -9.441 -17.704 -4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.835 -14.396 -3.942 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.196 -16.314 -3.154 1.00 0.00 H new ATOM 558 N ILE A 36 -6.640 -15.272 -11.307 1.00 0.00 N ATOM 559 CA ILE A 36 -6.826 -15.100 -12.748 1.00 0.00 C ATOM 560 C ILE A 36 -5.828 -15.971 -13.496 1.00 0.00 C ATOM 561 O ILE A 36 -5.473 -15.703 -14.642 1.00 0.00 O ATOM 562 CB ILE A 36 -6.593 -13.637 -13.132 1.00 0.00 C ATOM 563 CG1 ILE A 36 -7.386 -12.717 -12.197 1.00 0.00 C ATOM 564 CG2 ILE A 36 -7.063 -13.392 -14.569 1.00 0.00 C ATOM 565 CD1 ILE A 36 -8.808 -13.246 -12.018 1.00 0.00 C ATOM 0 H ILE A 36 -5.922 -14.674 -10.898 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.843 -15.389 -13.012 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.527 -13.423 -13.048 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.889 -12.654 -11.229 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.415 -11.707 -12.607 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.894 -12.348 -14.834 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.504 -14.035 -15.249 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.126 -13.618 -14.648 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.361 -12.584 -11.352 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.306 -13.285 -12.987 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.772 -14.247 -11.588 1.00 0.00 H new ATOM 577 N ALA A 37 -5.377 -17.015 -12.828 1.00 0.00 N ATOM 578 CA ALA A 37 -4.409 -17.934 -13.422 1.00 0.00 C ATOM 579 C ALA A 37 -4.976 -18.547 -14.700 1.00 0.00 C ATOM 580 O ALA A 37 -6.186 -18.517 -14.926 1.00 0.00 O ATOM 581 CB ALA A 37 -4.065 -19.045 -12.428 1.00 0.00 C ATOM 0 H ALA A 37 -5.660 -17.253 -11.877 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.505 -17.377 -13.667 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.343 -19.726 -12.879 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.637 -18.607 -11.526 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.970 -19.595 -12.170 1.00 0.00 H new ATOM 587 N PRO A 38 -4.133 -19.099 -15.535 1.00 0.00 N ATOM 588 CA PRO A 38 -4.568 -19.730 -16.816 1.00 0.00 C ATOM 589 C PRO A 38 -5.310 -21.044 -16.587 1.00 0.00 C ATOM 590 O PRO A 38 -5.244 -21.628 -15.505 1.00 0.00 O ATOM 591 CB PRO A 38 -3.257 -19.969 -17.569 1.00 0.00 C ATOM 592 CG PRO A 38 -2.204 -20.060 -16.514 1.00 0.00 C ATOM 593 CD PRO A 38 -2.674 -19.181 -15.352 1.00 0.00 C ATOM 0 HA PRO A 38 -5.269 -19.100 -17.363 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.304 -20.885 -18.158 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.048 -19.155 -18.263 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.068 -21.092 -16.190 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.242 -19.717 -16.895 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.417 -19.622 -14.389 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.211 -18.195 -15.385 1.00 0.00 H new ATOM 601 N ARG A 39 -6.012 -21.510 -17.618 1.00 0.00 N ATOM 602 CA ARG A 39 -6.756 -22.761 -17.518 1.00 0.00 C ATOM 603 C ARG A 39 -5.831 -23.949 -17.758 1.00 0.00 C ATOM 604 O ARG A 39 -4.861 -23.845 -18.510 1.00 0.00 O ATOM 605 CB ARG A 39 -7.894 -22.781 -18.543 1.00 0.00 C ATOM 606 CG ARG A 39 -7.317 -22.672 -19.956 1.00 0.00 C ATOM 607 CD ARG A 39 -8.462 -22.567 -20.964 1.00 0.00 C ATOM 608 NE ARG A 39 -8.979 -21.204 -21.001 1.00 0.00 N ATOM 609 CZ ARG A 39 -9.857 -20.829 -21.925 1.00 0.00 C ATOM 610 NH1 ARG A 39 -10.270 -21.685 -22.819 1.00 0.00 N ATOM 611 NH2 ARG A 39 -10.306 -19.605 -21.938 1.00 0.00 N ATOM 0 H ARG A 39 -6.080 -21.045 -18.523 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.175 -22.834 -16.514 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.469 -23.702 -18.445 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.580 -21.955 -18.355 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.671 -21.798 -20.031 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.701 -23.544 -20.178 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.112 -22.857 -21.954 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.259 -23.259 -20.692 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.662 -20.528 -20.307 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.919 -22.643 -22.809 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.944 -21.397 -23.528 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.983 -18.936 -21.239 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.980 -19.317 -22.647 1.00 0.00 H new ATOM 625 N GLU A 40 -6.139 -25.075 -17.116 1.00 0.00 N ATOM 626 CA GLU A 40 -5.325 -26.278 -17.268 1.00 0.00 C ATOM 627 C GLU A 40 -6.102 -27.365 -18.012 1.00 0.00 C ATOM 628 O GLU A 40 -7.328 -27.320 -18.083 1.00 0.00 O ATOM 629 CB GLU A 40 -4.895 -26.805 -15.892 1.00 0.00 C ATOM 630 CG GLU A 40 -5.630 -26.046 -14.780 1.00 0.00 C ATOM 631 CD GLU A 40 -5.123 -24.611 -14.701 1.00 0.00 C ATOM 632 OE1 GLU A 40 -4.050 -24.351 -15.217 1.00 0.00 O ATOM 633 OE2 GLU A 40 -5.831 -23.785 -14.146 1.00 0.00 O ATOM 0 H GLU A 40 -6.939 -25.179 -16.491 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.439 -26.018 -17.848 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.111 -27.871 -15.819 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.818 -26.689 -15.771 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.703 -26.051 -14.974 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.476 -26.547 -13.824 1.00 0.00 H new ATOM 640 N PRO A 41 -5.415 -28.335 -18.562 1.00 0.00 N ATOM 641 CA PRO A 41 -6.058 -29.450 -19.306 1.00 0.00 C ATOM 642 C PRO A 41 -7.331 -29.940 -18.627 1.00 0.00 C ATOM 643 O PRO A 41 -8.393 -29.996 -19.243 1.00 0.00 O ATOM 644 CB PRO A 41 -4.996 -30.548 -19.306 1.00 0.00 C ATOM 645 CG PRO A 41 -3.679 -29.851 -19.162 1.00 0.00 C ATOM 646 CD PRO A 41 -3.948 -28.477 -18.533 1.00 0.00 C ATOM 0 HA PRO A 41 -6.367 -29.143 -20.305 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.159 -31.248 -18.486 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.032 -31.126 -20.230 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.004 -30.434 -18.535 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.196 -29.740 -20.133 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.565 -28.426 -17.514 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.462 -27.681 -19.097 1.00 0.00 H new ATOM 654 N GLY A 42 -7.209 -30.308 -17.357 1.00 0.00 N ATOM 655 CA GLY A 42 -8.351 -30.805 -16.608 1.00 0.00 C ATOM 656 C GLY A 42 -8.390 -32.327 -16.636 1.00 0.00 C ATOM 657 O GLY A 42 -8.633 -32.971 -15.617 1.00 0.00 O ATOM 0 H GLY A 42 -6.337 -30.271 -16.830 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.296 -30.456 -15.577 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.272 -30.405 -17.031 1.00 0.00 H new ATOM 661 N ALA A 43 -8.152 -32.902 -17.808 1.00 0.00 N ATOM 662 CA ALA A 43 -8.166 -34.352 -17.942 1.00 0.00 C ATOM 663 C ALA A 43 -9.538 -34.900 -17.577 1.00 0.00 C ATOM 664 O ALA A 43 -9.871 -34.927 -16.399 1.00 0.00 O ATOM 665 CB ALA A 43 -7.120 -34.977 -17.006 1.00 0.00 C ATOM 0 H ALA A 43 -7.949 -32.394 -18.669 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.934 -34.604 -18.977 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.138 -36.062 -17.113 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.130 -34.603 -17.266 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.350 -34.710 -15.974 1.00 0.00 H new ATOM 671 N VAL A 44 -10.296 -35.331 -18.609 1.00 0.00 N ATOM 672 CA VAL A 44 -11.651 -35.916 -18.455 1.00 0.00 C ATOM 673 C VAL A 44 -12.692 -35.023 -19.118 1.00 0.00 C ATOM 674 O VAL A 44 -13.073 -33.994 -18.565 1.00 0.00 O ATOM 675 CB VAL A 44 -12.043 -36.175 -16.980 1.00 0.00 C ATOM 676 CG1 VAL A 44 -13.470 -36.738 -16.910 1.00 0.00 C ATOM 677 CG2 VAL A 44 -11.075 -37.203 -16.379 1.00 0.00 C ATOM 0 H VAL A 44 -9.985 -35.284 -19.579 1.00 0.00 H new ATOM 0 HA VAL A 44 -11.623 -36.887 -18.949 1.00 0.00 H new ATOM 0 HB VAL A 44 -11.994 -35.238 -16.424 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.739 -36.918 -15.869 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -14.166 -36.021 -17.346 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -13.519 -37.675 -17.465 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -11.344 -37.392 -15.340 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -11.135 -38.133 -16.944 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -10.057 -36.815 -16.426 1.00 0.00 H new ATOM 687 N SER A 45 -13.147 -35.417 -20.305 1.00 0.00 N ATOM 688 CA SER A 45 -14.147 -34.629 -21.020 1.00 0.00 C ATOM 689 C SER A 45 -15.548 -34.953 -20.512 1.00 0.00 C ATOM 690 O SER A 45 -16.038 -36.072 -20.676 1.00 0.00 O ATOM 691 CB SER A 45 -14.071 -34.895 -22.526 1.00 0.00 C ATOM 692 OG SER A 45 -13.545 -36.194 -22.755 1.00 0.00 O ATOM 0 H SER A 45 -12.845 -36.264 -20.786 1.00 0.00 H new ATOM 0 HA SER A 45 -13.937 -33.575 -20.837 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.062 -34.810 -22.971 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.441 -34.147 -23.006 1.00 0.00 H new ATOM 0 HG SER A 45 -13.499 -36.363 -23.719 1.00 0.00 H new ATOM 698 N TYR A 46 -16.189 -33.968 -19.892 1.00 0.00 N ATOM 699 CA TYR A 46 -17.534 -34.158 -19.362 1.00 0.00 C ATOM 700 C TYR A 46 -18.580 -33.849 -20.428 1.00 0.00 C ATOM 701 O TYR A 46 -18.194 -33.434 -21.508 1.00 0.00 O ATOM 702 CB TYR A 46 -17.756 -33.252 -18.149 1.00 0.00 C ATOM 703 CG TYR A 46 -17.146 -33.889 -16.923 1.00 0.00 C ATOM 704 CD1 TYR A 46 -17.700 -35.061 -16.396 1.00 0.00 C ATOM 705 CD2 TYR A 46 -16.027 -33.308 -16.313 1.00 0.00 C ATOM 706 CE1 TYR A 46 -17.134 -35.654 -15.261 1.00 0.00 C ATOM 707 CE2 TYR A 46 -15.462 -33.900 -15.178 1.00 0.00 C ATOM 708 CZ TYR A 46 -16.016 -35.072 -14.652 1.00 0.00 C ATOM 709 OH TYR A 46 -15.458 -35.656 -13.532 1.00 0.00 O ATOM 710 OXT TYR A 46 -19.753 -34.032 -20.148 1.00 0.00 O ATOM 0 H TYR A 46 -15.802 -33.036 -19.745 1.00 0.00 H new ATOM 0 HA TYR A 46 -17.637 -35.200 -19.058 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -17.307 -32.275 -18.325 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -18.823 -33.089 -17.994 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -18.564 -35.508 -16.865 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -15.600 -32.403 -16.719 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -17.560 -36.560 -14.856 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -14.599 -33.452 -14.708 1.00 0.00 H new ATOM 0 HH TYR A 46 -14.689 -35.126 -13.236 1.00 0.00 H new TER 720 TYR A 46