USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 32 TYR OH : rot 131:sc= 0.0471 USER MOD Set 1.2: A 40 MET CE :methyl -123:sc= -0.354 (180deg=-4.07!) USER MOD Set 2.1: A 31 SER OG : rot 180:sc= -0.0635 USER MOD Set 2.2: A 41 GLN : amide:sc= 0.377 K(o=0.31,f=-0.42) USER MOD Single : A 7 MET CE :methyl 153:sc= -1.44 (180deg=-2.11) USER MOD Single : A 9 THR OG1 : rot 114:sc= 1.17 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -140:sc= -0.182 (180deg=-0.82) USER MOD Single : A 17 THR OG1 : rot 38:sc= 0.11 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.872 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 36 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.053) USER MOD Single : A 38 ASN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.0019 X(o=-0.0019,f=0.097) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.512 1.737 10.256 1.00 0.00 N ATOM 35 CA VAL A 6 1.076 2.976 9.607 1.00 0.00 C ATOM 36 C VAL A 6 1.832 3.232 8.306 1.00 0.00 C ATOM 37 O VAL A 6 3.040 3.461 8.304 1.00 0.00 O ATOM 38 CB VAL A 6 1.229 4.198 10.543 1.00 0.00 C ATOM 39 CG1 VAL A 6 0.844 5.485 9.831 1.00 0.00 C ATOM 40 CG2 VAL A 6 0.394 4.022 11.804 1.00 0.00 C ATOM 0 HA VAL A 6 0.019 2.843 9.375 1.00 0.00 H new ATOM 0 HB VAL A 6 2.279 4.267 10.829 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.961 6.327 10.513 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.489 5.628 8.964 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.194 5.424 9.505 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.518 4.894 12.447 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.657 3.917 11.533 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.722 3.129 12.336 1.00 0.00 H new ATOM 50 N MET A 7 1.109 3.208 7.198 1.00 0.00 N ATOM 51 CA MET A 7 1.714 3.415 5.895 1.00 0.00 C ATOM 52 C MET A 7 1.508 4.849 5.435 1.00 0.00 C ATOM 53 O MET A 7 0.396 5.249 5.082 1.00 0.00 O ATOM 54 CB MET A 7 1.133 2.446 4.858 1.00 0.00 C ATOM 55 CG MET A 7 1.728 2.618 3.467 1.00 0.00 C ATOM 56 SD MET A 7 1.106 1.412 2.281 1.00 0.00 S ATOM 57 CE MET A 7 -0.634 1.829 2.266 1.00 0.00 C ATOM 0 H MET A 7 0.102 3.047 7.176 1.00 0.00 H new ATOM 0 HA MET A 7 2.783 3.221 5.988 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.303 1.423 5.193 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.054 2.589 4.803 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.507 3.622 3.105 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.813 2.532 3.529 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.066 1.553 1.304 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.145 1.288 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.753 2.901 2.422 1.00 0.00 H new ATOM 67 N ALA A 8 2.577 5.626 5.470 1.00 0.00 N ATOM 68 CA ALA A 8 2.548 6.985 4.965 1.00 0.00 C ATOM 69 C ALA A 8 3.014 6.998 3.519 1.00 0.00 C ATOM 70 O ALA A 8 4.184 6.731 3.228 1.00 0.00 O ATOM 71 CB ALA A 8 3.423 7.894 5.819 1.00 0.00 C ATOM 0 H ALA A 8 3.480 5.335 5.845 1.00 0.00 H new ATOM 0 HA ALA A 8 1.526 7.361 5.014 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.388 8.909 5.424 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.057 7.892 6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.451 7.533 5.799 1.00 0.00 H new ATOM 77 N THR A 9 2.097 7.274 2.608 1.00 0.00 N ATOM 78 CA THR A 9 2.419 7.264 1.199 1.00 0.00 C ATOM 79 C THR A 9 2.932 8.624 0.744 1.00 0.00 C ATOM 80 O THR A 9 2.766 9.634 1.433 1.00 0.00 O ATOM 81 CB THR A 9 1.210 6.851 0.345 1.00 0.00 C ATOM 82 OG1 THR A 9 0.075 7.636 0.707 1.00 0.00 O ATOM 83 CG2 THR A 9 0.892 5.375 0.522 1.00 0.00 C ATOM 0 H THR A 9 1.127 7.507 2.822 1.00 0.00 H new ATOM 0 HA THR A 9 3.207 6.525 1.058 1.00 0.00 H new ATOM 0 HB THR A 9 1.457 7.023 -0.703 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.179 8.210 -0.046 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.032 5.112 -0.094 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.752 4.779 0.219 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.663 5.175 1.569 1.00 0.00 H new ATOM 91 N LYS A 10 3.539 8.638 -0.429 1.00 0.00 N ATOM 92 CA LYS A 10 4.190 9.826 -0.950 1.00 0.00 C ATOM 93 C LYS A 10 3.175 10.753 -1.623 1.00 0.00 C ATOM 94 O LYS A 10 3.522 11.830 -2.112 1.00 0.00 O ATOM 95 CB LYS A 10 5.297 9.395 -1.919 1.00 0.00 C ATOM 96 CG LYS A 10 6.232 10.512 -2.350 1.00 0.00 C ATOM 97 CD LYS A 10 7.563 9.957 -2.832 1.00 0.00 C ATOM 98 CE LYS A 10 7.386 8.978 -3.982 1.00 0.00 C ATOM 99 NZ LYS A 10 8.671 8.341 -4.367 1.00 0.00 N ATOM 0 H LYS A 10 3.594 7.828 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 10 4.637 10.392 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.886 8.607 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.836 8.962 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.767 11.093 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.399 11.193 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.205 10.778 -3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.069 9.458 -2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.670 8.208 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.967 9.500 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.509 7.681 -5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.347 9.074 -4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.059 7.822 -3.553 1.00 0.00 H new ATOM 113 N ASP A 11 1.911 10.337 -1.633 1.00 0.00 N ATOM 114 CA ASP A 11 0.846 11.185 -2.157 1.00 0.00 C ATOM 115 C ASP A 11 0.302 12.084 -1.051 1.00 0.00 C ATOM 116 O ASP A 11 -0.381 13.074 -1.317 1.00 0.00 O ATOM 117 CB ASP A 11 -0.291 10.354 -2.770 1.00 0.00 C ATOM 118 CG ASP A 11 -1.189 9.702 -1.745 1.00 0.00 C ATOM 119 OD1 ASP A 11 -2.117 10.374 -1.242 1.00 0.00 O ATOM 120 OD2 ASP A 11 -0.987 8.508 -1.456 1.00 0.00 O ATOM 0 H ASP A 11 1.602 9.428 -1.288 1.00 0.00 H new ATOM 0 HA ASP A 11 1.270 11.802 -2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.894 10.997 -3.411 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.139 9.581 -3.407 1.00 0.00 H new ATOM 125 N GLY A 12 0.601 11.727 0.193 1.00 0.00 N ATOM 126 CA GLY A 12 0.207 12.555 1.314 1.00 0.00 C ATOM 127 C GLY A 12 -0.711 11.845 2.289 1.00 0.00 C ATOM 128 O GLY A 12 -0.733 12.179 3.477 1.00 0.00 O ATOM 0 H GLY A 12 1.109 10.879 0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.100 12.888 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.293 13.448 0.939 1.00 0.00 H new ATOM 132 N ARG A 13 -1.475 10.873 1.804 1.00 0.00 N ATOM 133 CA ARG A 13 -2.416 10.164 2.661 1.00 0.00 C ATOM 134 C ARG A 13 -1.689 9.191 3.588 1.00 0.00 C ATOM 135 O ARG A 13 -0.627 8.664 3.253 1.00 0.00 O ATOM 136 CB ARG A 13 -3.486 9.431 1.834 1.00 0.00 C ATOM 137 CG ARG A 13 -2.938 8.404 0.855 1.00 0.00 C ATOM 138 CD ARG A 13 -4.052 7.671 0.119 1.00 0.00 C ATOM 139 NE ARG A 13 -5.035 7.086 1.032 1.00 0.00 N ATOM 140 CZ ARG A 13 -5.931 6.161 0.689 1.00 0.00 C ATOM 141 NH1 ARG A 13 -5.957 5.664 -0.546 1.00 0.00 N ATOM 142 NH2 ARG A 13 -6.801 5.732 1.593 1.00 0.00 N ATOM 0 H ARG A 13 -1.462 10.561 0.833 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.922 10.908 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.174 8.932 2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.066 10.169 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.291 8.901 0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.322 7.683 1.392 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.555 8.364 -0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.619 6.883 -0.497 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.034 7.409 1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.286 5.991 -1.242 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.648 4.956 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.780 6.110 2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.491 5.024 1.341 1.00 0.00 H new ATOM 156 N MET A 14 -2.256 8.984 4.763 1.00 0.00 N ATOM 157 CA MET A 14 -1.674 8.090 5.746 1.00 0.00 C ATOM 158 C MET A 14 -2.672 6.996 6.102 1.00 0.00 C ATOM 159 O MET A 14 -3.730 7.271 6.672 1.00 0.00 O ATOM 160 CB MET A 14 -1.271 8.884 6.989 1.00 0.00 C ATOM 161 CG MET A 14 -0.525 8.067 8.025 1.00 0.00 C ATOM 162 SD MET A 14 0.007 9.062 9.434 1.00 0.00 S ATOM 163 CE MET A 14 1.109 10.227 8.631 1.00 0.00 C ATOM 0 H MET A 14 -3.125 9.427 5.060 1.00 0.00 H new ATOM 0 HA MET A 14 -0.782 7.621 5.331 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.647 9.724 6.685 1.00 0.00 H new ATOM 0 HB3 MET A 14 -2.167 9.302 7.447 1.00 0.00 H new ATOM 0 HG2 MET A 14 -1.166 7.258 8.376 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.346 7.605 7.561 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.983 10.395 9.261 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.427 9.824 7.670 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.588 11.171 8.474 1.00 0.00 H new ATOM 173 N ILE A 15 -2.339 5.764 5.755 1.00 0.00 N ATOM 174 CA ILE A 15 -3.252 4.648 5.936 1.00 0.00 C ATOM 175 C ILE A 15 -2.869 3.823 7.161 1.00 0.00 C ATOM 176 O ILE A 15 -1.692 3.519 7.377 1.00 0.00 O ATOM 177 CB ILE A 15 -3.278 3.737 4.687 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.645 4.556 3.444 1.00 0.00 C ATOM 179 CG2 ILE A 15 -4.265 2.595 4.880 1.00 0.00 C ATOM 180 CD1 ILE A 15 -3.670 3.744 2.165 1.00 0.00 C ATOM 0 H ILE A 15 -1.440 5.511 5.345 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.248 5.066 6.085 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.284 3.312 4.546 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.624 5.010 3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.930 5.371 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.270 1.964 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.970 2.001 5.745 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.264 3.001 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.937 4.390 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.685 3.312 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.406 2.945 2.256 1.00 0.00 H new ATOM 192 N LEU A 16 -3.863 3.475 7.965 1.00 0.00 N ATOM 193 CA LEU A 16 -3.633 2.677 9.158 1.00 0.00 C ATOM 194 C LEU A 16 -3.447 1.208 8.797 1.00 0.00 C ATOM 195 O LEU A 16 -4.403 0.436 8.761 1.00 0.00 O ATOM 196 CB LEU A 16 -4.783 2.820 10.162 1.00 0.00 C ATOM 197 CG LEU A 16 -4.913 4.180 10.852 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.566 4.644 11.383 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.515 5.212 9.911 1.00 0.00 C ATOM 0 H LEU A 16 -4.838 3.734 7.812 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.721 3.050 9.625 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.718 2.608 9.644 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.664 2.056 10.930 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.589 4.068 11.699 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.681 5.613 11.870 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.189 3.918 12.104 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.861 4.734 10.557 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.597 6.170 10.425 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.875 5.324 9.036 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.506 4.883 9.596 1.00 0.00 H new ATOM 211 N THR A 17 -2.220 0.848 8.484 1.00 0.00 N ATOM 212 CA THR A 17 -1.866 -0.532 8.234 1.00 0.00 C ATOM 213 C THR A 17 -1.164 -1.099 9.457 1.00 0.00 C ATOM 214 O THR A 17 -0.201 -0.504 9.948 1.00 0.00 O ATOM 215 CB THR A 17 -0.941 -0.644 7.007 1.00 0.00 C ATOM 216 OG1 THR A 17 0.124 0.311 7.113 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.715 -0.405 5.716 1.00 0.00 C ATOM 0 H THR A 17 -1.442 1.502 8.396 1.00 0.00 H new ATOM 0 HA THR A 17 -2.776 -1.098 8.032 1.00 0.00 H new ATOM 0 HB THR A 17 -0.529 -1.653 6.981 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.409 0.381 8.048 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.039 -0.490 4.865 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.508 -1.147 5.625 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.153 0.593 5.734 1.00 0.00 H new ATOM 225 N ASP A 18 -1.648 -2.225 9.975 1.00 0.00 N ATOM 226 CA ASP A 18 -0.981 -2.864 11.104 1.00 0.00 C ATOM 227 C ASP A 18 0.417 -3.286 10.701 1.00 0.00 C ATOM 228 O ASP A 18 1.330 -3.323 11.525 1.00 0.00 O ATOM 229 CB ASP A 18 -1.781 -4.042 11.653 1.00 0.00 C ATOM 230 CG ASP A 18 -2.780 -3.591 12.700 1.00 0.00 C ATOM 231 OD1 ASP A 18 -2.345 -3.129 13.778 1.00 0.00 O ATOM 232 OD2 ASP A 18 -4.001 -3.677 12.446 1.00 0.00 O ATOM 0 H ASP A 18 -2.483 -2.705 9.639 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.911 -2.136 11.912 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.306 -4.539 10.837 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.101 -4.775 12.088 1.00 0.00 H new ATOM 237 N GLY A 19 0.576 -3.604 9.425 1.00 0.00 N ATOM 238 CA GLY A 19 1.905 -3.673 8.847 1.00 0.00 C ATOM 239 C GLY A 19 1.966 -4.600 7.668 1.00 0.00 C ATOM 240 O GLY A 19 0.932 -5.159 7.280 1.00 0.00 O ATOM 0 H GLY A 19 -0.186 -3.815 8.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.217 -2.675 8.538 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.612 -4.007 9.606 1.00 0.00 H new ATOM 244 N LYS A 20 3.151 -4.742 7.061 1.00 0.00 N ATOM 245 CA LYS A 20 3.354 -5.843 6.139 1.00 0.00 C ATOM 246 C LYS A 20 2.635 -5.660 4.810 1.00 0.00 C ATOM 247 O LYS A 20 1.600 -6.279 4.551 1.00 0.00 O ATOM 248 CB LYS A 20 3.045 -7.199 6.776 1.00 0.00 C ATOM 249 CG LYS A 20 4.105 -7.613 7.783 1.00 0.00 C ATOM 250 CD LYS A 20 4.079 -9.105 8.058 1.00 0.00 C ATOM 251 CE LYS A 20 5.272 -9.531 8.896 1.00 0.00 C ATOM 252 NZ LYS A 20 5.315 -11.003 9.093 1.00 0.00 N ATOM 0 H LYS A 20 3.953 -4.126 7.191 1.00 0.00 H new ATOM 0 HA LYS A 20 4.419 -5.834 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.074 -7.154 7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.971 -7.957 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.089 -7.331 7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.950 -7.070 8.715 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.156 -9.366 8.576 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.080 -9.651 7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.192 -9.203 8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.229 -9.036 9.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.144 -11.252 9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.449 -11.314 9.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.382 -11.475 8.169 1.00 0.00 H new ATOM 266 N PRO A 21 3.153 -4.755 3.969 1.00 0.00 N ATOM 267 CA PRO A 21 2.693 -4.572 2.614 1.00 0.00 C ATOM 268 C PRO A 21 3.538 -5.382 1.638 1.00 0.00 C ATOM 269 O PRO A 21 4.745 -5.166 1.513 1.00 0.00 O ATOM 270 CB PRO A 21 2.881 -3.068 2.390 1.00 0.00 C ATOM 271 CG PRO A 21 3.882 -2.614 3.415 1.00 0.00 C ATOM 272 CD PRO A 21 4.224 -3.805 4.277 1.00 0.00 C ATOM 0 HA PRO A 21 1.667 -4.905 2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.239 -2.866 1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.937 -2.536 2.506 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.776 -2.223 2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.470 -1.808 4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.206 -4.211 4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.241 -3.545 5.335 1.00 0.00 H new ATOM 280 N GLU A 22 2.912 -6.332 0.975 1.00 0.00 N ATOM 281 CA GLU A 22 3.616 -7.191 0.042 1.00 0.00 C ATOM 282 C GLU A 22 3.789 -6.473 -1.289 1.00 0.00 C ATOM 283 O GLU A 22 2.843 -6.348 -2.068 1.00 0.00 O ATOM 284 CB GLU A 22 2.855 -8.505 -0.149 1.00 0.00 C ATOM 285 CG GLU A 22 3.729 -9.749 -0.045 1.00 0.00 C ATOM 286 CD GLU A 22 4.794 -9.822 -1.121 1.00 0.00 C ATOM 287 OE1 GLU A 22 5.849 -9.175 -0.965 1.00 0.00 O ATOM 288 OE2 GLU A 22 4.585 -10.538 -2.123 1.00 0.00 O ATOM 0 H GLU A 22 1.915 -6.530 1.064 1.00 0.00 H new ATOM 0 HA GLU A 22 4.601 -7.424 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.064 -8.566 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.371 -8.494 -1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.209 -9.767 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.097 -10.635 -0.107 1.00 0.00 H new ATOM 295 N ILE A 23 4.989 -5.970 -1.527 1.00 0.00 N ATOM 296 CA ILE A 23 5.276 -5.246 -2.752 1.00 0.00 C ATOM 297 C ILE A 23 5.301 -6.208 -3.933 1.00 0.00 C ATOM 298 O ILE A 23 6.231 -7.006 -4.079 1.00 0.00 O ATOM 299 CB ILE A 23 6.620 -4.494 -2.669 1.00 0.00 C ATOM 300 CG1 ILE A 23 6.665 -3.628 -1.405 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.825 -3.643 -3.917 1.00 0.00 C ATOM 302 CD1 ILE A 23 7.954 -2.852 -1.243 1.00 0.00 C ATOM 0 H ILE A 23 5.779 -6.050 -0.887 1.00 0.00 H new ATOM 0 HA ILE A 23 4.485 -4.509 -2.892 1.00 0.00 H new ATOM 0 HB ILE A 23 7.430 -5.221 -2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.830 -2.928 -1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.524 -4.267 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.777 -3.117 -3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.829 -4.285 -4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.015 -2.918 -4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.911 -2.263 -0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.792 -3.546 -1.190 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.088 -2.187 -2.096 1.00 0.00 H new ATOM 314 N ASP A 24 4.269 -6.137 -4.761 1.00 0.00 N ATOM 315 CA ASP A 24 4.128 -7.033 -5.899 1.00 0.00 C ATOM 316 C ASP A 24 5.123 -6.654 -6.989 1.00 0.00 C ATOM 317 O ASP A 24 5.194 -5.491 -7.397 1.00 0.00 O ATOM 318 CB ASP A 24 2.704 -6.971 -6.461 1.00 0.00 C ATOM 319 CG ASP A 24 2.437 -8.092 -7.427 1.00 0.00 C ATOM 320 OD1 ASP A 24 3.034 -8.085 -8.515 1.00 0.00 O ATOM 321 OD2 ASP A 24 1.623 -8.976 -7.111 1.00 0.00 O ATOM 0 H ASP A 24 3.511 -5.462 -4.664 1.00 0.00 H new ATOM 0 HA ASP A 24 4.330 -8.050 -5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.987 -7.019 -5.641 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.552 -6.015 -6.962 1.00 0.00 H new ATOM 326 N ASP A 25 5.887 -7.627 -7.466 1.00 0.00 N ATOM 327 CA ASP A 25 6.916 -7.359 -8.466 1.00 0.00 C ATOM 328 C ASP A 25 6.476 -7.779 -9.868 1.00 0.00 C ATOM 329 O ASP A 25 7.272 -7.756 -10.802 1.00 0.00 O ATOM 330 CB ASP A 25 8.235 -8.049 -8.096 1.00 0.00 C ATOM 331 CG ASP A 25 8.135 -9.558 -8.063 1.00 0.00 C ATOM 332 OD1 ASP A 25 8.370 -10.201 -9.107 1.00 0.00 O ATOM 333 OD2 ASP A 25 7.845 -10.110 -6.985 1.00 0.00 O ATOM 0 H ASP A 25 5.816 -8.604 -7.180 1.00 0.00 H new ATOM 0 HA ASP A 25 7.074 -6.281 -8.477 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.002 -7.759 -8.814 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.561 -7.692 -7.119 1.00 0.00 H new ATOM 338 N ASP A 26 5.208 -8.147 -10.018 1.00 0.00 N ATOM 339 CA ASP A 26 4.655 -8.471 -11.332 1.00 0.00 C ATOM 340 C ASP A 26 3.784 -7.333 -11.785 1.00 0.00 C ATOM 341 O ASP A 26 3.884 -6.831 -12.903 1.00 0.00 O ATOM 342 CB ASP A 26 3.767 -9.717 -11.273 1.00 0.00 C ATOM 343 CG ASP A 26 3.438 -10.263 -12.649 1.00 0.00 C ATOM 344 OD1 ASP A 26 4.235 -11.060 -13.188 1.00 0.00 O ATOM 345 OD2 ASP A 26 2.382 -9.899 -13.202 1.00 0.00 O ATOM 0 H ASP A 26 4.543 -8.229 -9.249 1.00 0.00 H new ATOM 0 HA ASP A 26 5.489 -8.647 -12.011 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.269 -10.489 -10.690 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.841 -9.475 -10.751 1.00 0.00 H new ATOM 350 N THR A 27 2.950 -6.922 -10.859 1.00 0.00 N ATOM 351 CA THR A 27 1.828 -6.072 -11.137 1.00 0.00 C ATOM 352 C THR A 27 2.142 -4.597 -10.880 1.00 0.00 C ATOM 353 O THR A 27 1.377 -3.713 -11.264 1.00 0.00 O ATOM 354 CB THR A 27 0.655 -6.524 -10.254 1.00 0.00 C ATOM 355 OG1 THR A 27 0.845 -7.887 -9.847 1.00 0.00 O ATOM 356 CG2 THR A 27 -0.627 -6.472 -11.013 1.00 0.00 C ATOM 0 H THR A 27 3.038 -7.176 -9.875 1.00 0.00 H new ATOM 0 HA THR A 27 1.576 -6.159 -12.194 1.00 0.00 H new ATOM 0 HB THR A 27 0.616 -5.856 -9.393 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.094 -8.168 -9.283 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.445 -6.796 -10.369 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.811 -5.451 -11.347 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.564 -7.131 -11.879 1.00 0.00 H new ATOM 364 N GLY A 28 3.265 -4.338 -10.218 1.00 0.00 N ATOM 365 CA GLY A 28 3.656 -2.972 -9.924 1.00 0.00 C ATOM 366 C GLY A 28 2.829 -2.391 -8.802 1.00 0.00 C ATOM 367 O GLY A 28 2.726 -1.174 -8.646 1.00 0.00 O ATOM 0 H GLY A 28 3.912 -5.051 -9.880 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.711 -2.945 -9.652 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.541 -2.359 -10.818 1.00 0.00 H new ATOM 371 N LEU A 29 2.239 -3.271 -8.011 1.00 0.00 N ATOM 372 CA LEU A 29 1.359 -2.859 -6.937 1.00 0.00 C ATOM 373 C LEU A 29 1.919 -3.290 -5.590 1.00 0.00 C ATOM 374 O LEU A 29 2.966 -3.928 -5.524 1.00 0.00 O ATOM 375 CB LEU A 29 -0.044 -3.440 -7.146 1.00 0.00 C ATOM 376 CG LEU A 29 -0.739 -3.022 -8.446 1.00 0.00 C ATOM 377 CD1 LEU A 29 -2.108 -3.673 -8.552 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.861 -1.506 -8.525 1.00 0.00 C ATOM 0 H LEU A 29 2.356 -4.281 -8.095 1.00 0.00 H new ATOM 0 HA LEU A 29 1.290 -1.771 -6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.024 -4.528 -7.123 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.671 -3.142 -6.306 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.131 -3.361 -9.284 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.587 -3.365 -9.481 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.997 -4.757 -8.543 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.724 -3.365 -7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.357 -1.229 -9.455 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.446 -1.144 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.133 -1.059 -8.497 1.00 0.00 H new ATOM 390 N VAL A 30 1.235 -2.917 -4.520 1.00 0.00 N ATOM 391 CA VAL A 30 1.645 -3.294 -3.173 1.00 0.00 C ATOM 392 C VAL A 30 0.445 -3.771 -2.367 1.00 0.00 C ATOM 393 O VAL A 30 -0.482 -3.004 -2.105 1.00 0.00 O ATOM 394 CB VAL A 30 2.322 -2.125 -2.427 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.852 -2.580 -1.076 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.438 -1.529 -3.265 1.00 0.00 C ATOM 0 H VAL A 30 0.388 -2.350 -4.557 1.00 0.00 H new ATOM 0 HA VAL A 30 2.370 -4.102 -3.275 1.00 0.00 H new ATOM 0 HB VAL A 30 1.572 -1.353 -2.256 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.325 -1.739 -0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.027 -2.953 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.584 -3.374 -1.221 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.902 -0.706 -2.721 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.186 -2.294 -3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.029 -1.157 -4.204 1.00 0.00 H new ATOM 406 N SER A 31 0.470 -5.036 -1.983 1.00 0.00 N ATOM 407 CA SER A 31 -0.623 -5.635 -1.239 1.00 0.00 C ATOM 408 C SER A 31 -0.544 -5.265 0.242 1.00 0.00 C ATOM 409 O SER A 31 0.250 -5.830 0.996 1.00 0.00 O ATOM 410 CB SER A 31 -0.585 -7.153 -1.406 1.00 0.00 C ATOM 411 OG SER A 31 -0.394 -7.507 -2.767 1.00 0.00 O ATOM 0 H SER A 31 1.243 -5.672 -2.177 1.00 0.00 H new ATOM 0 HA SER A 31 -1.564 -5.251 -1.633 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.220 -7.570 -0.801 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.516 -7.587 -1.040 1.00 0.00 H new ATOM 0 HG SER A 31 -0.371 -8.483 -2.851 1.00 0.00 H new ATOM 417 N TYR A 32 -1.360 -4.311 0.654 1.00 0.00 N ATOM 418 CA TYR A 32 -1.385 -3.887 2.042 1.00 0.00 C ATOM 419 C TYR A 32 -2.633 -4.415 2.730 1.00 0.00 C ATOM 420 O TYR A 32 -3.545 -4.927 2.081 1.00 0.00 O ATOM 421 CB TYR A 32 -1.320 -2.357 2.162 1.00 0.00 C ATOM 422 CG TYR A 32 -2.594 -1.635 1.766 1.00 0.00 C ATOM 423 CD1 TYR A 32 -3.179 -1.818 0.520 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.203 -0.753 2.648 1.00 0.00 C ATOM 425 CE1 TYR A 32 -4.334 -1.147 0.169 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.357 -0.082 2.305 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.918 -0.277 1.065 1.00 0.00 C ATOM 428 OH TYR A 32 -6.059 0.407 0.718 1.00 0.00 O ATOM 0 H TYR A 32 -2.014 -3.816 0.047 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.504 -4.299 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.077 -2.097 3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.503 -1.992 1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.723 -2.496 -0.186 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.764 -0.589 3.621 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.778 -1.303 -0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.819 0.595 3.008 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.728 0.309 1.428 1.00 0.00 H new ATOM 438 N HIS A 33 -2.665 -4.290 4.042 1.00 0.00 N ATOM 439 CA HIS A 33 -3.801 -4.745 4.818 1.00 0.00 C ATOM 440 C HIS A 33 -4.478 -3.565 5.488 1.00 0.00 C ATOM 441 O HIS A 33 -3.866 -2.872 6.302 1.00 0.00 O ATOM 442 CB HIS A 33 -3.360 -5.757 5.879 1.00 0.00 C ATOM 443 CG HIS A 33 -2.817 -7.035 5.316 1.00 0.00 C ATOM 444 ND1 HIS A 33 -1.469 -7.319 5.238 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.455 -8.119 4.821 1.00 0.00 C ATOM 446 CE1 HIS A 33 -1.308 -8.522 4.716 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.498 -9.031 4.456 1.00 0.00 N ATOM 0 H HIS A 33 -1.914 -3.876 4.594 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.506 -5.231 4.143 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.599 -5.298 6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.210 -5.987 6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.524 -8.244 4.730 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.361 -9.008 4.533 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.676 -9.950 4.051 1.00 0.00 H new ATOM 456 N ASP A 34 -5.728 -3.331 5.120 1.00 0.00 N ATOM 457 CA ASP A 34 -6.518 -2.259 5.711 1.00 0.00 C ATOM 458 C ASP A 34 -6.717 -2.488 7.193 1.00 0.00 C ATOM 459 O ASP A 34 -6.632 -3.617 7.679 1.00 0.00 O ATOM 460 CB ASP A 34 -7.906 -2.178 5.069 1.00 0.00 C ATOM 461 CG ASP A 34 -7.897 -1.613 3.674 1.00 0.00 C ATOM 462 OD1 ASP A 34 -7.271 -0.562 3.460 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.551 -2.208 2.802 1.00 0.00 O ATOM 0 H ASP A 34 -6.221 -3.872 4.410 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.968 -1.334 5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.344 -3.176 5.044 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.551 -1.563 5.696 1.00 0.00 H new ATOM 468 N GLN A 35 -7.014 -1.414 7.903 1.00 0.00 N ATOM 469 CA GLN A 35 -7.472 -1.523 9.275 1.00 0.00 C ATOM 470 C GLN A 35 -8.932 -1.969 9.257 1.00 0.00 C ATOM 471 O GLN A 35 -9.523 -2.294 10.288 1.00 0.00 O ATOM 472 CB GLN A 35 -7.323 -0.182 9.998 1.00 0.00 C ATOM 473 CG GLN A 35 -7.229 -0.326 11.504 1.00 0.00 C ATOM 474 CD GLN A 35 -7.017 0.988 12.221 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.496 2.037 11.792 1.00 0.00 O ATOM 476 NE2 GLN A 35 -6.282 0.935 13.319 1.00 0.00 N ATOM 0 H GLN A 35 -6.946 -0.459 7.552 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.869 -2.254 9.814 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.430 0.325 9.631 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.174 0.453 9.752 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.143 -0.790 11.875 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.408 -1.000 11.746 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.905 0.042 13.638 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.092 1.787 13.847 1.00 0.00 H new ATOM 485 N GLN A 36 -9.494 -1.980 8.049 1.00 0.00 N ATOM 486 CA GLN A 36 -10.862 -2.416 7.814 1.00 0.00 C ATOM 487 C GLN A 36 -10.912 -3.936 7.625 1.00 0.00 C ATOM 488 O GLN A 36 -11.985 -4.539 7.614 1.00 0.00 O ATOM 489 CB GLN A 36 -11.418 -1.705 6.574 1.00 0.00 C ATOM 490 CG GLN A 36 -12.909 -1.899 6.351 1.00 0.00 C ATOM 491 CD GLN A 36 -13.755 -1.254 7.430 1.00 0.00 C ATOM 492 OE1 GLN A 36 -14.110 -0.082 7.331 1.00 0.00 O ATOM 493 NE2 GLN A 36 -14.080 -2.010 8.466 1.00 0.00 N ATOM 0 H GLN A 36 -9.007 -1.684 7.203 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.474 -2.159 8.679 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.212 -0.638 6.660 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.882 -2.063 5.695 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.184 -1.481 5.382 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.130 -2.966 6.312 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.764 -2.979 8.509 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.646 -1.624 9.221 1.00 0.00 H new ATOM 502 N GLY A 37 -9.740 -4.544 7.478 1.00 0.00 N ATOM 503 CA GLY A 37 -9.665 -5.987 7.343 1.00 0.00 C ATOM 504 C GLY A 37 -9.691 -6.458 5.900 1.00 0.00 C ATOM 505 O GLY A 37 -10.190 -7.545 5.608 1.00 0.00 O ATOM 0 H GLY A 37 -8.841 -4.064 7.450 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.750 -6.342 7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.499 -6.439 7.880 1.00 0.00 H new ATOM 509 N ASN A 38 -9.163 -5.648 4.990 1.00 0.00 N ATOM 510 CA ASN A 38 -9.083 -6.043 3.584 1.00 0.00 C ATOM 511 C ASN A 38 -7.635 -6.098 3.121 1.00 0.00 C ATOM 512 O ASN A 38 -6.797 -5.322 3.577 1.00 0.00 O ATOM 513 CB ASN A 38 -9.866 -5.087 2.674 1.00 0.00 C ATOM 514 CG ASN A 38 -11.344 -5.028 2.998 1.00 0.00 C ATOM 515 OD1 ASN A 38 -12.123 -5.877 2.564 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.748 -4.001 3.726 1.00 0.00 N ATOM 0 H ASN A 38 -8.787 -4.722 5.195 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.531 -7.034 3.510 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.442 -4.086 2.759 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.741 -5.399 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.738 -3.890 3.947 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -11.070 -3.319 4.067 1.00 0.00 H new ATOM 523 N ALA A 39 -7.344 -7.025 2.224 1.00 0.00 N ATOM 524 CA ALA A 39 -6.028 -7.117 1.616 1.00 0.00 C ATOM 525 C ALA A 39 -6.100 -6.618 0.184 1.00 0.00 C ATOM 526 O ALA A 39 -6.597 -7.316 -0.703 1.00 0.00 O ATOM 527 CB ALA A 39 -5.510 -8.546 1.663 1.00 0.00 C ATOM 0 H ALA A 39 -8.007 -7.729 1.899 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.331 -6.494 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.523 -8.591 1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.441 -8.874 2.700 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.194 -9.199 1.120 1.00 0.00 H new ATOM 533 N MET A 40 -5.630 -5.402 -0.039 1.00 0.00 N ATOM 534 CA MET A 40 -5.741 -4.782 -1.351 1.00 0.00 C ATOM 535 C MET A 40 -4.372 -4.357 -1.849 1.00 0.00 C ATOM 536 O MET A 40 -3.403 -4.384 -1.099 1.00 0.00 O ATOM 537 CB MET A 40 -6.695 -3.583 -1.302 1.00 0.00 C ATOM 538 CG MET A 40 -8.077 -3.945 -0.784 1.00 0.00 C ATOM 539 SD MET A 40 -9.307 -2.655 -1.079 1.00 0.00 S ATOM 540 CE MET A 40 -8.680 -1.345 -0.038 1.00 0.00 C ATOM 0 H MET A 40 -5.170 -4.826 0.666 1.00 0.00 H new ATOM 0 HA MET A 40 -6.151 -5.514 -2.047 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.265 -2.810 -0.665 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.787 -3.158 -2.301 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.406 -4.868 -1.261 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.017 -4.143 0.286 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.448 -1.048 0.676 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.801 -1.698 0.501 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.408 -0.489 -0.655 1.00 0.00 H new ATOM 550 N GLN A 41 -4.285 -3.967 -3.107 1.00 0.00 N ATOM 551 CA GLN A 41 -3.004 -3.630 -3.699 1.00 0.00 C ATOM 552 C GLN A 41 -3.028 -2.207 -4.242 1.00 0.00 C ATOM 553 O GLN A 41 -3.793 -1.903 -5.159 1.00 0.00 O ATOM 554 CB GLN A 41 -2.670 -4.611 -4.823 1.00 0.00 C ATOM 555 CG GLN A 41 -2.857 -6.068 -4.430 1.00 0.00 C ATOM 556 CD GLN A 41 -2.484 -7.029 -5.536 1.00 0.00 C ATOM 557 OE1 GLN A 41 -3.309 -7.366 -6.385 1.00 0.00 O ATOM 558 NE2 GLN A 41 -1.250 -7.504 -5.516 1.00 0.00 N ATOM 0 H GLN A 41 -5.082 -3.876 -3.736 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.237 -3.698 -2.928 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.300 -4.392 -5.685 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.637 -4.456 -5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.251 -6.282 -3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.897 -6.232 -4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.597 -7.198 -4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.951 -8.176 -6.222 1.00 0.00 H new ATOM 567 N ILE A 42 -2.209 -1.333 -3.667 1.00 0.00 N ATOM 568 CA ILE A 42 -2.094 0.030 -4.171 1.00 0.00 C ATOM 569 C ILE A 42 -0.929 0.125 -5.137 1.00 0.00 C ATOM 570 O ILE A 42 -0.209 -0.847 -5.337 1.00 0.00 O ATOM 571 CB ILE A 42 -1.902 1.086 -3.057 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.510 1.010 -2.416 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.964 0.924 -1.986 1.00 0.00 C ATOM 574 CD1 ILE A 42 -0.097 2.319 -1.788 1.00 0.00 C ATOM 0 H ILE A 42 -1.621 -1.541 -2.860 1.00 0.00 H new ATOM 0 HA ILE A 42 -3.038 0.250 -4.669 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.999 2.064 -3.528 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.504 0.228 -1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.221 0.726 -3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.815 1.674 -1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.951 1.052 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.890 -0.071 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.895 2.215 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.075 3.098 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.812 2.591 -1.011 1.00 0.00 H new ATOM 586 N ASN A 43 -0.733 1.289 -5.721 1.00 0.00 N ATOM 587 CA ASN A 43 0.336 1.474 -6.686 1.00 0.00 C ATOM 588 C ASN A 43 1.681 1.588 -5.971 1.00 0.00 C ATOM 589 O ASN A 43 1.803 2.297 -4.970 1.00 0.00 O ATOM 590 CB ASN A 43 0.056 2.711 -7.535 1.00 0.00 C ATOM 591 CG ASN A 43 1.046 2.877 -8.668 1.00 0.00 C ATOM 592 OD1 ASN A 43 0.898 2.279 -9.731 1.00 0.00 O ATOM 593 ND2 ASN A 43 2.039 3.721 -8.456 1.00 0.00 N ATOM 0 H ASN A 43 -1.297 2.121 -5.546 1.00 0.00 H new ATOM 0 HA ASN A 43 0.381 0.607 -7.345 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.952 2.645 -7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.084 3.597 -6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.723 3.899 -9.191 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.122 4.195 -7.557 1.00 0.00 H new ATOM 600 N ARG A 44 2.684 0.882 -6.488 1.00 0.00 N ATOM 601 CA ARG A 44 3.993 0.793 -5.836 1.00 0.00 C ATOM 602 C ARG A 44 4.630 2.165 -5.624 1.00 0.00 C ATOM 603 O ARG A 44 5.269 2.407 -4.601 1.00 0.00 O ATOM 604 CB ARG A 44 4.943 -0.079 -6.663 1.00 0.00 C ATOM 605 CG ARG A 44 6.323 -0.222 -6.044 1.00 0.00 C ATOM 606 CD ARG A 44 7.320 -0.837 -7.010 1.00 0.00 C ATOM 607 NE ARG A 44 7.024 -2.238 -7.314 1.00 0.00 N ATOM 608 CZ ARG A 44 7.860 -3.031 -7.980 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.025 -2.559 -8.397 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.539 -4.290 -8.225 1.00 0.00 N ATOM 0 H ARG A 44 2.616 0.360 -7.361 1.00 0.00 H new ATOM 0 HA ARG A 44 3.827 0.342 -4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.503 -1.069 -6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.043 0.350 -7.660 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.682 0.758 -5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.256 -0.841 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.324 -0.262 -7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.322 -0.766 -6.586 1.00 0.00 H new ATOM 0 HE ARG A 44 6.134 -2.625 -7.000 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.280 -1.590 -8.208 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.667 -3.165 -8.908 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.645 -4.660 -7.903 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.186 -4.891 -8.736 1.00 0.00 H new ATOM 624 N ASP A 45 4.431 3.062 -6.583 1.00 0.00 N ATOM 625 CA ASP A 45 5.107 4.361 -6.580 1.00 0.00 C ATOM 626 C ASP A 45 4.578 5.273 -5.477 1.00 0.00 C ATOM 627 O ASP A 45 5.111 6.361 -5.252 1.00 0.00 O ATOM 628 CB ASP A 45 4.939 5.064 -7.929 1.00 0.00 C ATOM 629 CG ASP A 45 5.275 4.180 -9.111 1.00 0.00 C ATOM 630 OD1 ASP A 45 6.437 3.738 -9.227 1.00 0.00 O ATOM 631 OD2 ASP A 45 4.379 3.938 -9.944 1.00 0.00 O ATOM 0 H ASP A 45 3.806 2.916 -7.376 1.00 0.00 H new ATOM 0 HA ASP A 45 6.163 4.165 -6.395 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.910 5.411 -8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.577 5.948 -7.952 1.00 0.00 H new ATOM 636 N ASP A 46 3.524 4.841 -4.801 1.00 0.00 N ATOM 637 CA ASP A 46 2.917 5.642 -3.747 1.00 0.00 C ATOM 638 C ASP A 46 3.532 5.326 -2.394 1.00 0.00 C ATOM 639 O ASP A 46 3.657 6.204 -1.543 1.00 0.00 O ATOM 640 CB ASP A 46 1.409 5.405 -3.686 1.00 0.00 C ATOM 641 CG ASP A 46 0.686 5.932 -4.903 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.532 5.179 -5.881 1.00 0.00 O ATOM 643 OD2 ASP A 46 0.250 7.100 -4.877 1.00 0.00 O ATOM 0 H ASP A 46 3.071 3.941 -4.963 1.00 0.00 H new ATOM 0 HA ASP A 46 3.107 6.689 -3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.217 4.336 -3.589 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.006 5.884 -2.794 1.00 0.00 H new ATOM 648 N VAL A 47 3.916 4.074 -2.204 1.00 0.00 N ATOM 649 CA VAL A 47 4.445 3.622 -0.926 1.00 0.00 C ATOM 650 C VAL A 47 5.782 4.298 -0.642 1.00 0.00 C ATOM 651 O VAL A 47 6.724 4.188 -1.428 1.00 0.00 O ATOM 652 CB VAL A 47 4.612 2.089 -0.903 1.00 0.00 C ATOM 653 CG1 VAL A 47 4.922 1.596 0.499 1.00 0.00 C ATOM 654 CG2 VAL A 47 3.359 1.415 -1.428 1.00 0.00 C ATOM 0 H VAL A 47 3.871 3.350 -2.921 1.00 0.00 H new ATOM 0 HA VAL A 47 3.732 3.897 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 47 5.451 1.831 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.035 0.512 0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.847 2.053 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.107 1.868 1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.491 0.333 -1.406 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.509 1.689 -0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.175 1.737 -2.453 1.00 0.00 H new ATOM 664 N SER A 48 5.862 5.010 0.472 1.00 0.00 N ATOM 665 CA SER A 48 7.048 5.790 0.773 1.00 0.00 C ATOM 666 C SER A 48 7.633 5.429 2.140 1.00 0.00 C ATOM 667 O SER A 48 8.700 4.816 2.224 1.00 0.00 O ATOM 668 CB SER A 48 6.718 7.286 0.702 1.00 0.00 C ATOM 669 OG SER A 48 7.872 8.085 0.905 1.00 0.00 O ATOM 0 H SER A 48 5.126 5.063 1.176 1.00 0.00 H new ATOM 0 HA SER A 48 7.807 5.554 0.027 1.00 0.00 H new ATOM 0 HB2 SER A 48 6.281 7.517 -0.269 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.969 7.530 1.455 1.00 0.00 H new ATOM 0 HG SER A 48 7.627 9.032 0.852 1.00 0.00 H new ATOM 675 N GLN A 49 6.935 5.797 3.208 1.00 0.00 N ATOM 676 CA GLN A 49 7.462 5.632 4.558 1.00 0.00 C ATOM 677 C GLN A 49 6.566 4.734 5.401 1.00 0.00 C ATOM 678 O GLN A 49 5.413 5.068 5.669 1.00 0.00 O ATOM 679 CB GLN A 49 7.612 7.003 5.225 1.00 0.00 C ATOM 680 CG GLN A 49 8.570 7.934 4.495 1.00 0.00 C ATOM 681 CD GLN A 49 8.655 9.310 5.125 1.00 0.00 C ATOM 682 OE1 GLN A 49 7.899 10.216 4.771 1.00 0.00 O ATOM 683 NE2 GLN A 49 9.574 9.481 6.060 1.00 0.00 N ATOM 0 H GLN A 49 6.004 6.211 3.166 1.00 0.00 H new ATOM 0 HA GLN A 49 8.438 5.152 4.485 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.633 7.478 5.285 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.962 6.864 6.248 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.563 7.485 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.250 8.035 3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.181 8.706 6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.675 10.388 6.516 1.00 0.00 H new ATOM 692 N ILE A 50 7.101 3.593 5.811 1.00 0.00 N ATOM 693 CA ILE A 50 6.356 2.666 6.651 1.00 0.00 C ATOM 694 C ILE A 50 6.750 2.839 8.114 1.00 0.00 C ATOM 695 O ILE A 50 5.969 3.330 8.917 1.00 0.00 O ATOM 696 CB ILE A 50 6.585 1.197 6.234 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.290 1.002 4.742 1.00 0.00 C ATOM 698 CG2 ILE A 50 5.719 0.266 7.074 1.00 0.00 C ATOM 699 CD1 ILE A 50 4.862 1.320 4.353 1.00 0.00 C ATOM 0 H ILE A 50 8.045 3.287 5.577 1.00 0.00 H new ATOM 0 HA ILE A 50 5.299 2.898 6.522 1.00 0.00 H new ATOM 0 HB ILE A 50 7.632 0.951 6.409 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.963 1.634 4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.509 -0.031 4.470 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.892 -0.766 6.768 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.977 0.380 8.127 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.668 0.517 6.929 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.732 1.158 3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.182 0.671 4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.643 2.361 4.592 1.00 0.00 H new