USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=14 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 27 THR OG1 : rot -77:sc= 0.897 USER MOD Set 1.2: A 41 GLN :FLIP amide:sc= -0.0114 F(o=-2.1!,f=0.89) USER MOD Set 2.1: A 36 GLN :FLIP amide:sc= -0.0247 F(o=-1.5,f=-0.049) USER MOD Set 2.2: A 38 ASN : amide:sc= -0.0248 K(o=-0.049,f=-0.59) USER MOD Single : A 7 MET CE :methyl -108:sc= -0.952 (180deg=-2.27!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.859 USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0271) USER MOD Single : A 14 MET CE :methyl 158:sc= -0.204 (180deg=-0.7) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0332 (180deg=-0.273) USER MOD Single : A 31 SER OG : rot 180:sc= -1.27 USER MOD Single : A 32 TYR OH : rot 57:sc= 0.767 USER MOD Single : A 33 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=0) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.615 F(o=-1.7,f=-0.62) USER MOD Single : A 40 MET CE :methyl 165:sc=-0.00527 (180deg=-0.567) USER MOD Single : A 43 ASN : amide:sc= -0.152 K(o=-0.15,f=-2.4) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.152 K(o=-0.15,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.391 0.984 10.231 1.00 0.00 N ATOM 35 CA VAL A 6 0.854 2.112 9.450 1.00 0.00 C ATOM 36 C VAL A 6 1.686 2.367 8.182 1.00 0.00 C ATOM 37 O VAL A 6 2.864 2.014 8.109 1.00 0.00 O ATOM 38 CB VAL A 6 0.729 3.417 10.295 1.00 0.00 C ATOM 39 CG1 VAL A 6 1.884 4.386 10.054 1.00 0.00 C ATOM 40 CG2 VAL A 6 -0.602 4.101 10.020 1.00 0.00 C ATOM 0 HA VAL A 6 -0.153 1.823 9.148 1.00 0.00 H new ATOM 0 HB VAL A 6 0.774 3.122 11.343 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.746 5.276 10.667 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.825 3.904 10.320 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.907 4.670 9.002 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.674 5.010 10.617 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.669 4.355 8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.418 3.428 10.283 1.00 0.00 H new ATOM 50 N MET A 7 1.065 2.960 7.171 1.00 0.00 N ATOM 51 CA MET A 7 1.765 3.254 5.928 1.00 0.00 C ATOM 52 C MET A 7 1.500 4.685 5.473 1.00 0.00 C ATOM 53 O MET A 7 0.352 5.133 5.434 1.00 0.00 O ATOM 54 CB MET A 7 1.348 2.269 4.831 1.00 0.00 C ATOM 55 CG MET A 7 2.022 2.524 3.492 1.00 0.00 C ATOM 56 SD MET A 7 1.598 1.291 2.246 1.00 0.00 S ATOM 57 CE MET A 7 -0.172 1.520 2.121 1.00 0.00 C ATOM 0 H MET A 7 0.086 3.245 7.186 1.00 0.00 H new ATOM 0 HA MET A 7 2.834 3.146 6.114 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.581 1.255 5.158 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.267 2.321 4.700 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.737 3.512 3.130 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.103 2.535 3.631 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.682 0.673 2.580 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.457 2.438 2.635 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.457 1.589 1.071 1.00 0.00 H new ATOM 67 N ALA A 8 2.572 5.395 5.137 1.00 0.00 N ATOM 68 CA ALA A 8 2.468 6.749 4.621 1.00 0.00 C ATOM 69 C ALA A 8 2.825 6.770 3.140 1.00 0.00 C ATOM 70 O ALA A 8 3.932 6.389 2.745 1.00 0.00 O ATOM 71 CB ALA A 8 3.373 7.692 5.405 1.00 0.00 C ATOM 0 H ALA A 8 3.528 5.049 5.215 1.00 0.00 H new ATOM 0 HA ALA A 8 1.440 7.091 4.738 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.281 8.701 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.078 7.690 6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.407 7.360 5.318 1.00 0.00 H new ATOM 77 N THR A 9 1.884 7.194 2.319 1.00 0.00 N ATOM 78 CA THR A 9 2.086 7.189 0.886 1.00 0.00 C ATOM 79 C THR A 9 2.596 8.538 0.381 1.00 0.00 C ATOM 80 O THR A 9 2.797 9.471 1.162 1.00 0.00 O ATOM 81 CB THR A 9 0.792 6.811 0.154 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.285 7.640 0.597 1.00 0.00 O ATOM 83 CG2 THR A 9 0.446 5.351 0.395 1.00 0.00 C ATOM 0 H THR A 9 0.975 7.545 2.620 1.00 0.00 H new ATOM 0 HA THR A 9 2.847 6.439 0.672 1.00 0.00 H new ATOM 0 HB THR A 9 0.947 6.963 -0.914 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.106 7.392 0.122 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.475 5.103 -0.133 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.255 4.720 0.028 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.309 5.181 1.463 1.00 0.00 H new ATOM 91 N LYS A 10 2.800 8.615 -0.932 1.00 0.00 N ATOM 92 CA LYS A 10 3.370 9.786 -1.601 1.00 0.00 C ATOM 93 C LYS A 10 2.697 11.085 -1.174 1.00 0.00 C ATOM 94 O LYS A 10 3.371 12.058 -0.826 1.00 0.00 O ATOM 95 CB LYS A 10 3.230 9.614 -3.116 1.00 0.00 C ATOM 96 CG LYS A 10 3.642 10.832 -3.928 1.00 0.00 C ATOM 97 CD LYS A 10 3.656 10.527 -5.417 1.00 0.00 C ATOM 98 CE LYS A 10 2.284 10.079 -5.906 1.00 0.00 C ATOM 99 NZ LYS A 10 1.273 11.171 -5.838 1.00 0.00 N ATOM 0 H LYS A 10 2.571 7.855 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 10 4.419 9.854 -1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.834 8.762 -3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.193 9.372 -3.348 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.953 11.653 -3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.632 11.163 -3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.969 11.414 -5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.390 9.748 -5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.365 9.726 -6.934 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.945 9.235 -5.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.380 10.844 -6.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.112 11.434 -4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.620 11.999 -6.363 1.00 0.00 H new ATOM 113 N ASP A 11 1.372 11.087 -1.196 1.00 0.00 N ATOM 114 CA ASP A 11 0.598 12.298 -0.948 1.00 0.00 C ATOM 115 C ASP A 11 0.747 12.779 0.492 1.00 0.00 C ATOM 116 O ASP A 11 0.546 13.956 0.787 1.00 0.00 O ATOM 117 CB ASP A 11 -0.872 12.047 -1.274 1.00 0.00 C ATOM 118 CG ASP A 11 -1.627 13.327 -1.545 1.00 0.00 C ATOM 119 OD1 ASP A 11 -1.306 14.006 -2.546 1.00 0.00 O ATOM 120 OD2 ASP A 11 -2.560 13.649 -0.783 1.00 0.00 O ATOM 0 H ASP A 11 0.806 10.259 -1.384 1.00 0.00 H new ATOM 0 HA ASP A 11 0.985 13.084 -1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.942 11.395 -2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.341 11.520 -0.443 1.00 0.00 H new ATOM 125 N GLY A 12 1.134 11.875 1.378 1.00 0.00 N ATOM 126 CA GLY A 12 1.292 12.226 2.772 1.00 0.00 C ATOM 127 C GLY A 12 0.127 11.752 3.610 1.00 0.00 C ATOM 128 O GLY A 12 0.016 12.097 4.789 1.00 0.00 O ATOM 0 H GLY A 12 1.342 10.902 1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.215 11.789 3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.389 13.308 2.865 1.00 0.00 H new ATOM 132 N ARG A 13 -0.747 10.961 3.002 1.00 0.00 N ATOM 133 CA ARG A 13 -1.888 10.408 3.710 1.00 0.00 C ATOM 134 C ARG A 13 -1.471 9.132 4.437 1.00 0.00 C ATOM 135 O ARG A 13 -0.657 8.356 3.930 1.00 0.00 O ATOM 136 CB ARG A 13 -3.051 10.140 2.739 1.00 0.00 C ATOM 137 CG ARG A 13 -2.779 9.036 1.728 1.00 0.00 C ATOM 138 CD ARG A 13 -3.819 9.018 0.617 1.00 0.00 C ATOM 139 NE ARG A 13 -5.192 8.966 1.123 1.00 0.00 N ATOM 140 CZ ARG A 13 -6.233 8.528 0.407 1.00 0.00 C ATOM 141 NH1 ARG A 13 -6.052 8.016 -0.805 1.00 0.00 N ATOM 142 NH2 ARG A 13 -7.458 8.587 0.914 1.00 0.00 N ATOM 0 H ARG A 13 -0.686 10.689 2.021 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.236 11.131 4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.938 9.878 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.280 11.060 2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.788 9.175 1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.773 8.072 2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.698 9.908 -0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.641 8.156 -0.026 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.364 9.282 2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.113 7.954 -1.197 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.852 7.685 -1.343 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.605 8.966 1.849 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.252 8.253 0.368 1.00 0.00 H new ATOM 156 N MET A 14 -2.003 8.937 5.631 1.00 0.00 N ATOM 157 CA MET A 14 -1.649 7.786 6.441 1.00 0.00 C ATOM 158 C MET A 14 -2.748 6.742 6.378 1.00 0.00 C ATOM 159 O MET A 14 -3.859 6.962 6.859 1.00 0.00 O ATOM 160 CB MET A 14 -1.392 8.202 7.892 1.00 0.00 C ATOM 161 CG MET A 14 -0.175 9.099 8.058 1.00 0.00 C ATOM 162 SD MET A 14 0.128 9.556 9.778 1.00 0.00 S ATOM 163 CE MET A 14 0.356 7.946 10.532 1.00 0.00 C ATOM 0 H MET A 14 -2.684 9.563 6.061 1.00 0.00 H new ATOM 0 HA MET A 14 -0.731 7.354 6.042 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.271 8.721 8.274 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.260 7.307 8.501 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.703 8.589 7.662 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.312 10.003 7.465 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.919 8.055 11.459 1.00 0.00 H new ATOM 0 HE2 MET A 14 -0.617 7.504 10.748 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.905 7.298 9.848 1.00 0.00 H new ATOM 173 N ILE A 15 -2.435 5.614 5.769 1.00 0.00 N ATOM 174 CA ILE A 15 -3.395 4.533 5.626 1.00 0.00 C ATOM 175 C ILE A 15 -3.317 3.603 6.828 1.00 0.00 C ATOM 176 O ILE A 15 -2.224 3.191 7.236 1.00 0.00 O ATOM 177 CB ILE A 15 -3.154 3.735 4.324 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.219 4.675 3.116 1.00 0.00 C ATOM 179 CG2 ILE A 15 -4.175 2.613 4.185 1.00 0.00 C ATOM 180 CD1 ILE A 15 -2.952 3.992 1.792 1.00 0.00 C ATOM 0 H ILE A 15 -1.519 5.421 5.363 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.391 4.973 5.573 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.162 3.286 4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.205 5.139 3.082 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.494 5.477 3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.988 2.063 3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.089 1.936 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.179 3.036 4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.016 4.723 0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.955 3.552 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.693 3.209 1.631 1.00 0.00 H new ATOM 192 N LEU A 16 -4.473 3.280 7.397 1.00 0.00 N ATOM 193 CA LEU A 16 -4.532 2.457 8.594 1.00 0.00 C ATOM 194 C LEU A 16 -4.400 0.986 8.235 1.00 0.00 C ATOM 195 O LEU A 16 -5.390 0.269 8.078 1.00 0.00 O ATOM 196 CB LEU A 16 -5.829 2.700 9.377 1.00 0.00 C ATOM 197 CG LEU A 16 -5.920 4.045 10.109 1.00 0.00 C ATOM 198 CD1 LEU A 16 -4.703 4.258 11.001 1.00 0.00 C ATOM 199 CD2 LEU A 16 -6.070 5.193 9.124 1.00 0.00 C ATOM 0 H LEU A 16 -5.383 3.578 7.046 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.696 2.740 9.234 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.669 2.625 8.686 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.946 1.900 10.108 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.808 4.024 10.740 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.789 5.218 11.510 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.649 3.459 11.740 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.799 4.250 10.392 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.132 6.135 9.669 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.208 5.216 8.458 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.978 5.053 8.537 1.00 0.00 H new ATOM 211 N THR A 17 -3.164 0.553 8.094 1.00 0.00 N ATOM 212 CA THR A 17 -2.867 -0.806 7.708 1.00 0.00 C ATOM 213 C THR A 17 -2.932 -1.754 8.898 1.00 0.00 C ATOM 214 O THR A 17 -2.803 -1.340 10.049 1.00 0.00 O ATOM 215 CB THR A 17 -1.459 -0.885 7.078 1.00 0.00 C ATOM 216 OG1 THR A 17 -0.511 -0.255 7.947 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.429 -0.202 5.718 1.00 0.00 C ATOM 0 H THR A 17 -2.340 1.135 8.244 1.00 0.00 H new ATOM 0 HA THR A 17 -3.620 -1.110 6.981 1.00 0.00 H new ATOM 0 HB THR A 17 -1.202 -1.936 6.942 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.383 -0.306 7.548 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.426 -0.273 5.297 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.138 -0.691 5.050 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.702 0.847 5.832 1.00 0.00 H new ATOM 225 N ASP A 18 -3.163 -3.019 8.603 1.00 0.00 N ATOM 226 CA ASP A 18 -2.958 -4.091 9.565 1.00 0.00 C ATOM 227 C ASP A 18 -1.466 -4.370 9.620 1.00 0.00 C ATOM 228 O ASP A 18 -0.924 -4.859 10.609 1.00 0.00 O ATOM 229 CB ASP A 18 -3.732 -5.338 9.123 1.00 0.00 C ATOM 230 CG ASP A 18 -3.361 -6.585 9.899 1.00 0.00 C ATOM 231 OD1 ASP A 18 -3.831 -6.738 11.045 1.00 0.00 O ATOM 232 OD2 ASP A 18 -2.617 -7.428 9.352 1.00 0.00 O ATOM 0 H ASP A 18 -3.497 -3.335 7.693 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.322 -3.809 10.553 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.800 -5.153 9.237 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.550 -5.512 8.062 1.00 0.00 H new ATOM 237 N GLY A 19 -0.824 -4.016 8.517 1.00 0.00 N ATOM 238 CA GLY A 19 0.615 -4.119 8.379 1.00 0.00 C ATOM 239 C GLY A 19 0.933 -4.838 7.103 1.00 0.00 C ATOM 240 O GLY A 19 0.037 -4.975 6.260 1.00 0.00 O ATOM 0 H GLY A 19 -1.292 -3.647 7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.065 -3.126 8.374 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.037 -4.656 9.229 1.00 0.00 H new ATOM 244 N LYS A 20 2.174 -5.290 6.921 1.00 0.00 N ATOM 245 CA LYS A 20 2.413 -6.304 5.905 1.00 0.00 C ATOM 246 C LYS A 20 2.243 -5.771 4.480 1.00 0.00 C ATOM 247 O LYS A 20 1.243 -6.055 3.817 1.00 0.00 O ATOM 248 CB LYS A 20 1.540 -7.554 6.121 1.00 0.00 C ATOM 249 CG LYS A 20 1.956 -8.405 7.317 1.00 0.00 C ATOM 250 CD LYS A 20 1.549 -7.777 8.639 1.00 0.00 C ATOM 251 CE LYS A 20 2.164 -8.504 9.819 1.00 0.00 C ATOM 252 NZ LYS A 20 3.639 -8.336 9.864 1.00 0.00 N ATOM 0 H LYS A 20 2.996 -4.983 7.442 1.00 0.00 H new ATOM 0 HA LYS A 20 3.458 -6.593 6.020 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.504 -7.242 6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.575 -8.169 5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.504 -9.393 7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.037 -8.546 7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.857 -6.732 8.655 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.463 -7.791 8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.727 -8.129 10.745 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.921 -9.565 9.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.988 -8.589 10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.081 -8.955 9.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.882 -7.346 9.658 1.00 0.00 H new ATOM 266 N PRO A 21 3.197 -4.966 3.998 1.00 0.00 N ATOM 267 CA PRO A 21 3.163 -4.446 2.642 1.00 0.00 C ATOM 268 C PRO A 21 3.820 -5.401 1.651 1.00 0.00 C ATOM 269 O PRO A 21 5.040 -5.389 1.463 1.00 0.00 O ATOM 270 CB PRO A 21 3.951 -3.144 2.761 1.00 0.00 C ATOM 271 CG PRO A 21 4.937 -3.383 3.859 1.00 0.00 C ATOM 272 CD PRO A 21 4.383 -4.489 4.732 1.00 0.00 C ATOM 0 HA PRO A 21 2.150 -4.309 2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.455 -2.901 1.825 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.295 -2.306 2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.906 -3.667 3.449 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.090 -2.475 4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.111 -5.287 4.874 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.117 -4.120 5.722 1.00 0.00 H new ATOM 280 N GLU A 22 3.014 -6.252 1.037 1.00 0.00 N ATOM 281 CA GLU A 22 3.523 -7.229 0.095 1.00 0.00 C ATOM 282 C GLU A 22 3.726 -6.585 -1.264 1.00 0.00 C ATOM 283 O GLU A 22 2.785 -6.447 -2.044 1.00 0.00 O ATOM 284 CB GLU A 22 2.565 -8.416 -0.029 1.00 0.00 C ATOM 285 CG GLU A 22 3.101 -9.542 -0.896 1.00 0.00 C ATOM 286 CD GLU A 22 2.052 -10.589 -1.201 1.00 0.00 C ATOM 287 OE1 GLU A 22 1.782 -11.446 -0.333 1.00 0.00 O ATOM 288 OE2 GLU A 22 1.481 -10.560 -2.310 1.00 0.00 O ATOM 0 H GLU A 22 2.004 -6.284 1.176 1.00 0.00 H new ATOM 0 HA GLU A 22 4.480 -7.595 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.351 -8.805 0.966 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.620 -8.067 -0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.479 -9.128 -1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.945 -10.014 -0.392 1.00 0.00 H new ATOM 295 N ILE A 23 4.947 -6.154 -1.524 1.00 0.00 N ATOM 296 CA ILE A 23 5.279 -5.565 -2.805 1.00 0.00 C ATOM 297 C ILE A 23 5.257 -6.643 -3.879 1.00 0.00 C ATOM 298 O ILE A 23 6.169 -7.467 -3.968 1.00 0.00 O ATOM 299 CB ILE A 23 6.657 -4.872 -2.780 1.00 0.00 C ATOM 300 CG1 ILE A 23 6.732 -3.901 -1.597 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.899 -4.142 -4.095 1.00 0.00 C ATOM 302 CD1 ILE A 23 8.032 -3.126 -1.524 1.00 0.00 C ATOM 0 H ILE A 23 5.724 -6.201 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 23 4.534 -4.801 -3.028 1.00 0.00 H new ATOM 0 HB ILE A 23 7.435 -5.625 -2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.903 -3.196 -1.664 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.601 -4.460 -0.671 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.874 -3.656 -4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.873 -4.856 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.123 -3.390 -4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.011 -2.460 -0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.865 -3.822 -1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.157 -2.538 -2.433 1.00 0.00 H new ATOM 314 N ASP A 24 4.192 -6.645 -4.662 1.00 0.00 N ATOM 315 CA ASP A 24 3.977 -7.667 -5.670 1.00 0.00 C ATOM 316 C ASP A 24 4.976 -7.508 -6.807 1.00 0.00 C ATOM 317 O ASP A 24 5.051 -6.454 -7.436 1.00 0.00 O ATOM 318 CB ASP A 24 2.544 -7.581 -6.196 1.00 0.00 C ATOM 319 CG ASP A 24 2.194 -8.720 -7.122 1.00 0.00 C ATOM 320 OD1 ASP A 24 1.823 -9.803 -6.625 1.00 0.00 O ATOM 321 OD2 ASP A 24 2.278 -8.536 -8.348 1.00 0.00 O ATOM 0 H ASP A 24 3.455 -5.941 -4.617 1.00 0.00 H new ATOM 0 HA ASP A 24 4.128 -8.648 -5.220 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.852 -7.577 -5.354 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.411 -6.636 -6.723 1.00 0.00 H new ATOM 326 N ASP A 25 5.733 -8.562 -7.069 1.00 0.00 N ATOM 327 CA ASP A 25 6.823 -8.511 -8.038 1.00 0.00 C ATOM 328 C ASP A 25 6.290 -8.563 -9.466 1.00 0.00 C ATOM 329 O ASP A 25 6.938 -8.094 -10.400 1.00 0.00 O ATOM 330 CB ASP A 25 7.795 -9.669 -7.788 1.00 0.00 C ATOM 331 CG ASP A 25 8.995 -9.644 -8.717 1.00 0.00 C ATOM 332 OD1 ASP A 25 9.899 -8.810 -8.509 1.00 0.00 O ATOM 333 OD2 ASP A 25 9.056 -10.475 -9.645 1.00 0.00 O ATOM 0 H ASP A 25 5.613 -9.471 -6.622 1.00 0.00 H new ATOM 0 HA ASP A 25 7.352 -7.566 -7.913 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.141 -9.630 -6.755 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.266 -10.614 -7.912 1.00 0.00 H new ATOM 338 N ASP A 26 5.097 -9.117 -9.628 1.00 0.00 N ATOM 339 CA ASP A 26 4.501 -9.254 -10.951 1.00 0.00 C ATOM 340 C ASP A 26 3.886 -7.939 -11.414 1.00 0.00 C ATOM 341 O ASP A 26 4.240 -7.411 -12.470 1.00 0.00 O ATOM 342 CB ASP A 26 3.438 -10.356 -10.966 1.00 0.00 C ATOM 343 CG ASP A 26 4.023 -11.748 -10.832 1.00 0.00 C ATOM 344 OD1 ASP A 26 4.459 -12.315 -11.855 1.00 0.00 O ATOM 345 OD2 ASP A 26 4.044 -12.286 -9.705 1.00 0.00 O ATOM 0 H ASP A 26 4.524 -9.478 -8.865 1.00 0.00 H new ATOM 0 HA ASP A 26 5.300 -9.529 -11.640 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.734 -10.184 -10.152 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.872 -10.294 -11.895 1.00 0.00 H new ATOM 350 N THR A 27 2.968 -7.409 -10.619 1.00 0.00 N ATOM 351 CA THR A 27 2.255 -6.191 -10.978 1.00 0.00 C ATOM 352 C THR A 27 3.065 -4.952 -10.620 1.00 0.00 C ATOM 353 O THR A 27 2.960 -3.919 -11.281 1.00 0.00 O ATOM 354 CB THR A 27 0.881 -6.118 -10.283 1.00 0.00 C ATOM 355 OG1 THR A 27 1.039 -6.283 -8.870 1.00 0.00 O ATOM 356 CG2 THR A 27 -0.053 -7.189 -10.820 1.00 0.00 C ATOM 0 H THR A 27 2.698 -7.804 -9.718 1.00 0.00 H new ATOM 0 HA THR A 27 2.104 -6.219 -12.057 1.00 0.00 H new ATOM 0 HB THR A 27 0.445 -5.140 -10.489 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.182 -7.231 -8.665 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.016 -7.118 -10.315 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.193 -7.045 -11.891 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.380 -8.173 -10.640 1.00 0.00 H new ATOM 364 N GLY A 28 3.879 -5.061 -9.576 1.00 0.00 N ATOM 365 CA GLY A 28 4.660 -3.926 -9.126 1.00 0.00 C ATOM 366 C GLY A 28 3.917 -3.107 -8.094 1.00 0.00 C ATOM 367 O GLY A 28 4.381 -2.052 -7.666 1.00 0.00 O ATOM 0 H GLY A 28 4.011 -5.915 -9.034 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.601 -4.277 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.910 -3.295 -9.979 1.00 0.00 H new ATOM 371 N LEU A 29 2.754 -3.598 -7.694 1.00 0.00 N ATOM 372 CA LEU A 29 1.917 -2.892 -6.739 1.00 0.00 C ATOM 373 C LEU A 29 2.064 -3.484 -5.339 1.00 0.00 C ATOM 374 O LEU A 29 2.371 -4.663 -5.182 1.00 0.00 O ATOM 375 CB LEU A 29 0.447 -2.921 -7.180 1.00 0.00 C ATOM 376 CG LEU A 29 0.027 -1.835 -8.182 1.00 0.00 C ATOM 377 CD1 LEU A 29 0.705 -2.027 -9.527 1.00 0.00 C ATOM 378 CD2 LEU A 29 -1.483 -1.818 -8.348 1.00 0.00 C ATOM 0 H LEU A 29 2.368 -4.485 -8.018 1.00 0.00 H new ATOM 0 HA LEU A 29 2.249 -1.854 -6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.239 -3.896 -7.621 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.180 -2.832 -6.293 1.00 0.00 H new ATOM 0 HG LEU A 29 0.347 -0.873 -7.781 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.385 -1.241 -10.211 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.786 -1.979 -9.399 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.431 -2.999 -9.937 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.762 -1.042 -9.061 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.820 -2.787 -8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.952 -1.612 -7.386 1.00 0.00 H new ATOM 390 N VAL A 30 1.843 -2.661 -4.327 1.00 0.00 N ATOM 391 CA VAL A 30 1.990 -3.090 -2.944 1.00 0.00 C ATOM 392 C VAL A 30 0.664 -3.610 -2.398 1.00 0.00 C ATOM 393 O VAL A 30 -0.283 -2.846 -2.209 1.00 0.00 O ATOM 394 CB VAL A 30 2.497 -1.942 -2.039 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.603 -2.400 -0.590 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.838 -1.418 -2.529 1.00 0.00 C ATOM 0 H VAL A 30 1.560 -1.687 -4.437 1.00 0.00 H new ATOM 0 HA VAL A 30 2.730 -3.891 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 30 1.772 -1.130 -2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.961 -1.576 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.622 -2.718 -0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.301 -3.234 -0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.174 -0.612 -1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.571 -2.225 -2.515 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.732 -1.041 -3.546 1.00 0.00 H new ATOM 406 N SER A 31 0.609 -4.909 -2.158 1.00 0.00 N ATOM 407 CA SER A 31 -0.567 -5.549 -1.592 1.00 0.00 C ATOM 408 C SER A 31 -0.534 -5.438 -0.071 1.00 0.00 C ATOM 409 O SER A 31 0.256 -6.115 0.593 1.00 0.00 O ATOM 410 CB SER A 31 -0.598 -7.021 -2.007 1.00 0.00 C ATOM 411 OG SER A 31 -0.301 -7.165 -3.388 1.00 0.00 O ATOM 0 H SER A 31 1.379 -5.550 -2.350 1.00 0.00 H new ATOM 0 HA SER A 31 -1.463 -5.052 -1.964 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.123 -7.585 -1.415 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.581 -7.442 -1.797 1.00 0.00 H new ATOM 0 HG SER A 31 -0.325 -8.114 -3.630 1.00 0.00 H new ATOM 417 N TYR A 32 -1.378 -4.589 0.488 1.00 0.00 N ATOM 418 CA TYR A 32 -1.350 -4.351 1.921 1.00 0.00 C ATOM 419 C TYR A 32 -2.674 -4.749 2.558 1.00 0.00 C ATOM 420 O TYR A 32 -3.672 -4.965 1.865 1.00 0.00 O ATOM 421 CB TYR A 32 -1.044 -2.876 2.225 1.00 0.00 C ATOM 422 CG TYR A 32 -2.219 -1.944 2.025 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.502 -1.397 0.780 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.040 -1.603 3.092 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.576 -0.545 0.607 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.111 -0.753 2.927 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.376 -0.225 1.684 1.00 0.00 C ATOM 428 OH TYR A 32 -5.442 0.627 1.525 1.00 0.00 O ATOM 0 H TYR A 32 -2.084 -4.058 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.557 -4.966 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.700 -2.793 3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.222 -2.548 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.874 -1.641 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.835 -2.012 4.070 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.788 -0.131 -0.368 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.740 -0.502 3.769 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.044 0.273 0.838 1.00 0.00 H new ATOM 438 N HIS A 33 -2.673 -4.849 3.877 1.00 0.00 N ATOM 439 CA HIS A 33 -3.889 -5.136 4.622 1.00 0.00 C ATOM 440 C HIS A 33 -4.346 -3.890 5.360 1.00 0.00 C ATOM 441 O HIS A 33 -3.541 -3.213 5.987 1.00 0.00 O ATOM 442 CB HIS A 33 -3.659 -6.254 5.647 1.00 0.00 C ATOM 443 CG HIS A 33 -3.210 -7.561 5.068 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.231 -8.339 5.647 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.624 -8.236 3.972 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.063 -9.434 4.930 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.897 -9.396 3.908 1.00 0.00 N ATOM 0 H HIS A 33 -1.841 -4.735 4.456 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.649 -5.457 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.914 -5.918 6.368 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.585 -6.417 6.198 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.387 -7.920 3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.362 -10.227 5.143 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.986 -10.113 3.188 1.00 0.00 H new ATOM 456 N ASP A 34 -5.628 -3.582 5.276 1.00 0.00 N ATOM 457 CA ASP A 34 -6.213 -2.541 6.114 1.00 0.00 C ATOM 458 C ASP A 34 -6.502 -3.122 7.485 1.00 0.00 C ATOM 459 O ASP A 34 -6.877 -4.292 7.586 1.00 0.00 O ATOM 460 CB ASP A 34 -7.526 -2.012 5.531 1.00 0.00 C ATOM 461 CG ASP A 34 -7.349 -0.837 4.592 1.00 0.00 C ATOM 462 OD1 ASP A 34 -6.550 0.067 4.902 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.036 -0.808 3.552 1.00 0.00 O ATOM 0 H ASP A 34 -6.285 -4.034 4.640 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.502 -1.716 6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.027 -2.819 4.997 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.182 -1.716 6.349 1.00 0.00 H new ATOM 468 N GLN A 35 -6.357 -2.329 8.540 1.00 0.00 N ATOM 469 CA GLN A 35 -6.770 -2.790 9.863 1.00 0.00 C ATOM 470 C GLN A 35 -8.289 -2.746 9.938 1.00 0.00 C ATOM 471 O GLN A 35 -8.906 -3.245 10.877 1.00 0.00 O ATOM 472 CB GLN A 35 -6.127 -1.964 10.985 1.00 0.00 C ATOM 473 CG GLN A 35 -6.536 -0.501 11.017 1.00 0.00 C ATOM 474 CD GLN A 35 -5.844 0.266 12.130 1.00 0.00 C ATOM 475 OE1 GLN A 35 -4.619 -0.127 12.454 1.00 0.00 O flip ATOM 476 NE2 GLN A 35 -6.397 1.217 12.685 1.00 0.00 N flip ATOM 0 H GLN A 35 -5.967 -1.387 8.511 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.426 -3.814 10.008 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.382 -2.418 11.943 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.043 -2.021 10.883 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.300 -0.039 10.059 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.616 -0.431 11.147 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.340 1.490 12.409 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.912 1.731 13.420 1.00 0.00 H new ATOM 485 N GLN A 36 -8.871 -2.146 8.902 1.00 0.00 N ATOM 486 CA GLN A 36 -10.305 -2.165 8.676 1.00 0.00 C ATOM 487 C GLN A 36 -10.768 -3.577 8.314 1.00 0.00 C ATOM 488 O GLN A 36 -11.916 -3.949 8.555 1.00 0.00 O ATOM 489 CB GLN A 36 -10.647 -1.181 7.551 1.00 0.00 C ATOM 490 CG GLN A 36 -12.066 -1.289 7.026 1.00 0.00 C ATOM 491 CD GLN A 36 -12.394 -0.231 5.990 1.00 0.00 C ATOM 492 OE1 GLN A 36 -11.382 0.240 5.279 1.00 0.00 O flip ATOM 493 NE2 GLN A 36 -13.548 0.170 5.841 1.00 0.00 N flip ATOM 0 H GLN A 36 -8.351 -1.630 8.192 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.822 -1.865 9.588 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.484 -0.166 7.912 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.955 -1.340 6.724 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -12.212 -2.277 6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -12.764 -1.203 7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.300 -0.219 6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.752 0.891 5.149 1.00 0.00 H new ATOM 502 N GLY A 37 -9.857 -4.362 7.747 1.00 0.00 N ATOM 503 CA GLY A 37 -10.182 -5.719 7.352 1.00 0.00 C ATOM 504 C GLY A 37 -10.135 -5.918 5.851 1.00 0.00 C ATOM 505 O GLY A 37 -10.742 -6.849 5.323 1.00 0.00 O ATOM 0 H GLY A 37 -8.896 -4.080 7.554 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.485 -6.408 7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.178 -5.971 7.717 1.00 0.00 H new ATOM 509 N ASN A 38 -9.410 -5.052 5.161 1.00 0.00 N ATOM 510 CA ASN A 38 -9.328 -5.121 3.706 1.00 0.00 C ATOM 511 C ASN A 38 -7.947 -5.567 3.252 1.00 0.00 C ATOM 512 O ASN A 38 -6.988 -5.535 4.020 1.00 0.00 O ATOM 513 CB ASN A 38 -9.642 -3.760 3.084 1.00 0.00 C ATOM 514 CG ASN A 38 -11.061 -3.303 3.344 1.00 0.00 C ATOM 515 OD1 ASN A 38 -11.979 -4.112 3.469 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.246 -1.999 3.443 1.00 0.00 N ATOM 0 H ASN A 38 -8.871 -4.295 5.581 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.064 -5.854 3.374 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.949 -3.018 3.480 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.474 -3.811 2.008 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.178 -1.629 3.630 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.457 -1.362 3.333 1.00 0.00 H new ATOM 523 N ALA A 39 -7.864 -5.991 2.003 1.00 0.00 N ATOM 524 CA ALA A 39 -6.600 -6.323 1.368 1.00 0.00 C ATOM 525 C ALA A 39 -6.626 -5.829 -0.069 1.00 0.00 C ATOM 526 O ALA A 39 -7.490 -6.229 -0.846 1.00 0.00 O ATOM 527 CB ALA A 39 -6.352 -7.824 1.416 1.00 0.00 C ATOM 0 H ALA A 39 -8.675 -6.115 1.398 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.785 -5.836 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.400 -8.051 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.322 -8.155 2.454 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.156 -8.342 0.893 1.00 0.00 H new ATOM 533 N MET A 40 -5.702 -4.944 -0.415 1.00 0.00 N ATOM 534 CA MET A 40 -5.694 -4.342 -1.743 1.00 0.00 C ATOM 535 C MET A 40 -4.285 -3.911 -2.128 1.00 0.00 C ATOM 536 O MET A 40 -3.382 -3.893 -1.289 1.00 0.00 O ATOM 537 CB MET A 40 -6.649 -3.144 -1.787 1.00 0.00 C ATOM 538 CG MET A 40 -6.176 -1.948 -0.976 1.00 0.00 C ATOM 539 SD MET A 40 -7.448 -0.688 -0.776 1.00 0.00 S ATOM 540 CE MET A 40 -8.501 -1.477 0.440 1.00 0.00 C ATOM 0 H MET A 40 -4.952 -4.628 0.200 1.00 0.00 H new ATOM 0 HA MET A 40 -6.033 -5.087 -2.463 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.783 -2.837 -2.824 1.00 0.00 H new ATOM 0 HB3 MET A 40 -7.626 -3.457 -1.418 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.851 -2.288 0.007 1.00 0.00 H new ATOM 0 HG3 MET A 40 -5.307 -1.506 -1.464 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.178 -0.738 0.869 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.081 -2.266 -0.038 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.885 -1.907 1.230 1.00 0.00 H new ATOM 550 N GLN A 41 -4.108 -3.555 -3.392 1.00 0.00 N ATOM 551 CA GLN A 41 -2.800 -3.196 -3.917 1.00 0.00 C ATOM 552 C GLN A 41 -2.747 -1.719 -4.292 1.00 0.00 C ATOM 553 O GLN A 41 -3.603 -1.222 -5.030 1.00 0.00 O ATOM 554 CB GLN A 41 -2.470 -4.047 -5.149 1.00 0.00 C ATOM 555 CG GLN A 41 -2.520 -5.544 -4.894 1.00 0.00 C ATOM 556 CD GLN A 41 -2.137 -6.366 -6.111 1.00 0.00 C ATOM 557 OE1 GLN A 41 -1.267 -5.822 -6.949 1.00 0.00 O flip ATOM 558 NE2 GLN A 41 -2.613 -7.489 -6.293 1.00 0.00 N flip ATOM 0 H GLN A 41 -4.862 -3.507 -4.078 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.063 -3.385 -3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.170 -3.801 -5.947 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.475 -3.782 -5.506 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.849 -5.789 -4.071 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.526 -5.820 -4.578 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.281 -7.874 -5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.339 -8.033 -7.112 1.00 0.00 H new ATOM 567 N ILE A 42 -1.756 -1.014 -3.770 1.00 0.00 N ATOM 568 CA ILE A 42 -1.508 0.361 -4.179 1.00 0.00 C ATOM 569 C ILE A 42 -0.320 0.401 -5.129 1.00 0.00 C ATOM 570 O ILE A 42 0.432 -0.564 -5.225 1.00 0.00 O ATOM 571 CB ILE A 42 -1.229 1.306 -2.994 1.00 0.00 C ATOM 572 CG1 ILE A 42 0.101 0.955 -2.330 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.363 1.252 -1.981 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.855 2.173 -1.856 1.00 0.00 C ATOM 0 H ILE A 42 -1.111 -1.369 -3.064 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.417 0.711 -4.668 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.165 2.324 -3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.084 0.295 -1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.720 0.402 -3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.144 1.927 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.294 1.555 -2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.465 0.235 -1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.792 1.863 -1.393 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.067 2.823 -2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.251 2.714 -1.127 1.00 0.00 H new ATOM 586 N ASN A 43 -0.135 1.516 -5.804 1.00 0.00 N ATOM 587 CA ASN A 43 0.896 1.620 -6.828 1.00 0.00 C ATOM 588 C ASN A 43 2.288 1.775 -6.214 1.00 0.00 C ATOM 589 O ASN A 43 2.434 2.283 -5.102 1.00 0.00 O ATOM 590 CB ASN A 43 0.589 2.802 -7.742 1.00 0.00 C ATOM 591 CG ASN A 43 1.436 2.802 -8.999 1.00 0.00 C ATOM 592 OD1 ASN A 43 1.931 1.760 -9.433 1.00 0.00 O ATOM 593 ND2 ASN A 43 1.594 3.964 -9.603 1.00 0.00 N ATOM 0 H ASN A 43 -0.682 2.366 -5.666 1.00 0.00 H new ATOM 0 HA ASN A 43 0.895 0.697 -7.407 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.465 2.779 -8.019 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.755 3.731 -7.197 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.142 4.022 -10.461 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.168 4.804 -9.212 1.00 0.00 H new ATOM 600 N ARG A 44 3.307 1.331 -6.950 1.00 0.00 N ATOM 601 CA ARG A 44 4.696 1.458 -6.513 1.00 0.00 C ATOM 602 C ARG A 44 5.058 2.927 -6.337 1.00 0.00 C ATOM 603 O ARG A 44 5.804 3.296 -5.433 1.00 0.00 O ATOM 604 CB ARG A 44 5.634 0.821 -7.541 1.00 0.00 C ATOM 605 CG ARG A 44 7.075 0.694 -7.070 1.00 0.00 C ATOM 606 CD ARG A 44 7.205 -0.355 -5.983 1.00 0.00 C ATOM 607 NE ARG A 44 8.590 -0.544 -5.549 1.00 0.00 N ATOM 608 CZ ARG A 44 9.273 -1.677 -5.729 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.757 -2.658 -6.460 1.00 0.00 N ATOM 610 NH2 ARG A 44 10.486 -1.816 -5.206 1.00 0.00 N ATOM 0 H ARG A 44 3.194 0.878 -7.857 1.00 0.00 H new ATOM 0 HA ARG A 44 4.807 0.943 -5.559 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.258 -0.170 -7.796 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.612 1.415 -8.454 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.714 0.430 -7.913 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.424 1.656 -6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.596 -0.064 -5.127 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.810 -1.303 -6.348 1.00 0.00 H new ATOM 0 HE ARG A 44 9.059 0.233 -5.083 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.837 -2.547 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.281 -3.523 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.898 -1.056 -4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.005 -2.683 -5.345 1.00 0.00 H new ATOM 624 N ASP A 45 4.509 3.758 -7.211 1.00 0.00 N ATOM 625 CA ASP A 45 4.758 5.194 -7.176 1.00 0.00 C ATOM 626 C ASP A 45 3.898 5.871 -6.121 1.00 0.00 C ATOM 627 O ASP A 45 4.084 7.049 -5.816 1.00 0.00 O ATOM 628 CB ASP A 45 4.471 5.822 -8.541 1.00 0.00 C ATOM 629 CG ASP A 45 5.392 5.309 -9.624 1.00 0.00 C ATOM 630 OD1 ASP A 45 6.544 5.784 -9.697 1.00 0.00 O ATOM 631 OD2 ASP A 45 4.966 4.433 -10.406 1.00 0.00 O ATOM 0 H ASP A 45 3.883 3.460 -7.959 1.00 0.00 H new ATOM 0 HA ASP A 45 5.808 5.341 -6.923 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.438 5.617 -8.821 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.572 6.905 -8.467 1.00 0.00 H new ATOM 636 N ASP A 46 2.953 5.126 -5.568 1.00 0.00 N ATOM 637 CA ASP A 46 2.023 5.684 -4.601 1.00 0.00 C ATOM 638 C ASP A 46 2.569 5.543 -3.190 1.00 0.00 C ATOM 639 O ASP A 46 2.384 6.422 -2.357 1.00 0.00 O ATOM 640 CB ASP A 46 0.654 5.009 -4.709 1.00 0.00 C ATOM 641 CG ASP A 46 -0.404 5.728 -3.899 1.00 0.00 C ATOM 642 OD1 ASP A 46 -0.687 6.904 -4.207 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.970 5.122 -2.967 1.00 0.00 O ATOM 0 H ASP A 46 2.811 4.137 -5.772 1.00 0.00 H new ATOM 0 HA ASP A 46 1.902 6.744 -4.823 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.349 4.976 -5.755 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.732 3.977 -4.367 1.00 0.00 H new ATOM 648 N VAL A 47 3.255 4.437 -2.926 1.00 0.00 N ATOM 649 CA VAL A 47 3.883 4.225 -1.628 1.00 0.00 C ATOM 650 C VAL A 47 5.107 5.133 -1.489 1.00 0.00 C ATOM 651 O VAL A 47 5.802 5.400 -2.472 1.00 0.00 O ATOM 652 CB VAL A 47 4.280 2.739 -1.426 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.313 2.295 -2.447 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.792 2.490 -0.016 1.00 0.00 C ATOM 0 H VAL A 47 3.390 3.676 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 47 3.160 4.479 -0.853 1.00 0.00 H new ATOM 0 HB VAL A 47 3.378 2.144 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.568 1.249 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.905 2.409 -3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.209 2.908 -2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.062 1.440 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.669 3.111 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.013 2.741 0.704 1.00 0.00 H new ATOM 664 N SER A 48 5.354 5.631 -0.284 1.00 0.00 N ATOM 665 CA SER A 48 6.444 6.567 -0.075 1.00 0.00 C ATOM 666 C SER A 48 7.314 6.154 1.111 1.00 0.00 C ATOM 667 O SER A 48 8.480 5.798 0.934 1.00 0.00 O ATOM 668 CB SER A 48 5.886 7.979 0.136 1.00 0.00 C ATOM 669 OG SER A 48 6.901 8.962 0.067 1.00 0.00 O ATOM 0 H SER A 48 4.819 5.404 0.554 1.00 0.00 H new ATOM 0 HA SER A 48 7.074 6.560 -0.964 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.128 8.186 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.393 8.033 1.107 1.00 0.00 H new ATOM 0 HG SER A 48 6.507 9.849 0.204 1.00 0.00 H new ATOM 675 N GLN A 49 6.749 6.177 2.318 1.00 0.00 N ATOM 676 CA GLN A 49 7.544 5.973 3.523 1.00 0.00 C ATOM 677 C GLN A 49 6.881 5.025 4.513 1.00 0.00 C ATOM 678 O GLN A 49 5.664 5.040 4.699 1.00 0.00 O ATOM 679 CB GLN A 49 7.806 7.311 4.222 1.00 0.00 C ATOM 680 CG GLN A 49 8.720 8.238 3.444 1.00 0.00 C ATOM 681 CD GLN A 49 10.086 7.633 3.192 1.00 0.00 C ATOM 682 OE1 GLN A 49 10.586 6.832 3.987 1.00 0.00 O ATOM 683 NE2 GLN A 49 10.696 8.005 2.080 1.00 0.00 N ATOM 0 H GLN A 49 5.755 6.333 2.484 1.00 0.00 H new ATOM 0 HA GLN A 49 8.481 5.521 3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.854 7.814 4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.246 7.119 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.254 8.485 2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.836 9.172 3.993 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.247 8.670 1.450 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.616 7.627 1.852 1.00 0.00 H new ATOM 692 N ILE A 50 7.707 4.203 5.140 1.00 0.00 N ATOM 693 CA ILE A 50 7.288 3.393 6.271 1.00 0.00 C ATOM 694 C ILE A 50 7.957 3.955 7.519 1.00 0.00 C ATOM 695 O ILE A 50 9.102 4.410 7.452 1.00 0.00 O ATOM 696 CB ILE A 50 7.677 1.905 6.089 1.00 0.00 C ATOM 697 CG1 ILE A 50 7.058 1.337 4.806 1.00 0.00 C ATOM 698 CG2 ILE A 50 7.248 1.076 7.295 1.00 0.00 C ATOM 699 CD1 ILE A 50 5.545 1.389 4.776 1.00 0.00 C ATOM 0 H ILE A 50 8.685 4.079 4.879 1.00 0.00 H new ATOM 0 HA ILE A 50 6.202 3.431 6.356 1.00 0.00 H new ATOM 0 HB ILE A 50 8.762 1.851 6.006 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.447 1.890 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.378 0.302 4.688 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.533 0.035 7.141 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.737 1.458 8.191 1.00 0.00 H new ATOM 0 HG23 ILE A 50 6.167 1.142 7.416 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.185 0.969 3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 50 5.144 0.811 5.609 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.215 2.424 4.861 1.00 0.00 H new