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 180:sc= -0.195 USER MOD Set 1.2: A 40 MET CE :methyl 173:sc= -2.61 (180deg=-1.75) USER MOD Single : A 7 MET CE :methyl -158:sc= -1.02 (180deg=-2.15) USER MOD Single : A 9 THR OG1 : rot 151:sc= 0.691 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -160:sc= -0.143 (180deg=-0.685) USER MOD Single : A 17 THR OG1 : rot 160:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.062 USER MOD Single : A 31 SER OG : rot 180:sc= -0.831 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -2.33! C(o=-2.3!,f=-7.3!) USER MOD Single : A 36 GLN : amide:sc= -0.0538 X(o=-0.054,f=-0.13) USER MOD Single : A 38 ASN : amide:sc= 1.2 K(o=1.2,f=-0.51) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.0869 K(o=-0.087,f=-1.8!) 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 1.847 1.588 10.327 1.00 0.00 N ATOM 35 CA VAL A 6 1.337 2.710 9.566 1.00 0.00 C ATOM 36 C VAL A 6 2.086 2.820 8.241 1.00 0.00 C ATOM 37 O VAL A 6 3.266 2.470 8.155 1.00 0.00 O ATOM 38 CB VAL A 6 1.456 4.028 10.369 1.00 0.00 C ATOM 39 CG1 VAL A 6 2.911 4.408 10.610 1.00 0.00 C ATOM 40 CG2 VAL A 6 0.711 5.153 9.674 1.00 0.00 C ATOM 0 HA VAL A 6 0.280 2.539 9.364 1.00 0.00 H new ATOM 0 HB VAL A 6 0.995 3.862 11.343 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.955 5.338 11.176 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.405 3.616 11.173 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.415 4.542 9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.809 6.069 10.257 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.131 5.309 8.680 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.343 4.891 9.585 1.00 0.00 H new ATOM 50 N MET A 7 1.394 3.268 7.207 1.00 0.00 N ATOM 51 CA MET A 7 1.990 3.416 5.892 1.00 0.00 C ATOM 52 C MET A 7 1.551 4.740 5.278 1.00 0.00 C ATOM 53 O MET A 7 0.362 4.971 5.049 1.00 0.00 O ATOM 54 CB MET A 7 1.585 2.232 5.003 1.00 0.00 C ATOM 55 CG MET A 7 2.273 2.183 3.642 1.00 0.00 C ATOM 56 SD MET A 7 1.593 3.344 2.442 1.00 0.00 S ATOM 57 CE MET A 7 -0.087 2.737 2.301 1.00 0.00 C ATOM 0 H MET A 7 0.411 3.537 7.255 1.00 0.00 H new ATOM 0 HA MET A 7 3.077 3.421 5.978 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.801 1.306 5.536 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.507 2.266 4.847 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.335 2.391 3.774 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.194 1.172 3.241 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.515 3.067 1.354 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.085 1.648 2.338 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.685 3.127 3.125 1.00 0.00 H new ATOM 67 N ALA A 8 2.509 5.621 5.043 1.00 0.00 N ATOM 68 CA ALA A 8 2.221 6.913 4.443 1.00 0.00 C ATOM 69 C ALA A 8 2.654 6.920 2.986 1.00 0.00 C ATOM 70 O ALA A 8 3.813 6.638 2.672 1.00 0.00 O ATOM 71 CB ALA A 8 2.916 8.027 5.215 1.00 0.00 C ATOM 0 H ALA A 8 3.494 5.465 5.259 1.00 0.00 H new ATOM 0 HA ALA A 8 1.146 7.088 4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.689 8.987 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.564 8.030 6.246 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.993 7.863 5.200 1.00 0.00 H new ATOM 77 N THR A 9 1.727 7.230 2.095 1.00 0.00 N ATOM 78 CA THR A 9 2.035 7.246 0.679 1.00 0.00 C ATOM 79 C THR A 9 2.683 8.569 0.291 1.00 0.00 C ATOM 80 O THR A 9 2.729 9.509 1.091 1.00 0.00 O ATOM 81 CB THR A 9 0.778 7.023 -0.183 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.158 8.086 0.023 1.00 0.00 O ATOM 83 CG2 THR A 9 0.120 5.693 0.146 1.00 0.00 C ATOM 0 H THR A 9 0.763 7.472 2.326 1.00 0.00 H new ATOM 0 HA THR A 9 2.729 6.426 0.492 1.00 0.00 H new ATOM 0 HB THR A 9 1.086 7.009 -1.229 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.685 8.220 -0.792 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.765 5.561 -0.477 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.823 4.882 -0.045 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.171 5.681 1.196 1.00 0.00 H new ATOM 91 N LYS A 10 3.156 8.649 -0.944 1.00 0.00 N ATOM 92 CA LYS A 10 3.813 9.851 -1.438 1.00 0.00 C ATOM 93 C LYS A 10 2.780 10.947 -1.728 1.00 0.00 C ATOM 94 O LYS A 10 3.121 12.056 -2.144 1.00 0.00 O ATOM 95 CB LYS A 10 4.645 9.500 -2.679 1.00 0.00 C ATOM 96 CG LYS A 10 5.503 10.637 -3.206 1.00 0.00 C ATOM 97 CD LYS A 10 6.772 10.117 -3.867 1.00 0.00 C ATOM 98 CE LYS A 10 6.481 9.066 -4.927 1.00 0.00 C ATOM 99 NZ LYS A 10 7.731 8.435 -5.427 1.00 0.00 N ATOM 0 H LYS A 10 3.097 7.892 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 10 4.487 10.244 -0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.291 8.655 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.972 9.173 -3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.931 11.223 -3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.766 11.306 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.310 10.949 -4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.427 9.692 -3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.827 8.300 -4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.946 9.525 -5.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.496 7.723 -6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.344 9.163 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.228 7.976 -4.637 1.00 0.00 H new ATOM 113 N ASP A 11 1.513 10.628 -1.491 1.00 0.00 N ATOM 114 CA ASP A 11 0.440 11.611 -1.595 1.00 0.00 C ATOM 115 C ASP A 11 0.495 12.556 -0.409 1.00 0.00 C ATOM 116 O ASP A 11 0.242 13.754 -0.535 1.00 0.00 O ATOM 117 CB ASP A 11 -0.931 10.933 -1.613 1.00 0.00 C ATOM 118 CG ASP A 11 -1.074 9.906 -2.708 1.00 0.00 C ATOM 119 OD1 ASP A 11 -1.461 10.278 -3.835 1.00 0.00 O ATOM 120 OD2 ASP A 11 -0.806 8.719 -2.442 1.00 0.00 O ATOM 0 H ASP A 11 1.202 9.694 -1.225 1.00 0.00 H new ATOM 0 HA ASP A 11 0.578 12.159 -2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.104 10.453 -0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.703 11.693 -1.734 1.00 0.00 H new ATOM 125 N GLY A 12 0.840 12.002 0.746 1.00 0.00 N ATOM 126 CA GLY A 12 0.829 12.772 1.973 1.00 0.00 C ATOM 127 C GLY A 12 -0.194 12.244 2.959 1.00 0.00 C ATOM 128 O GLY A 12 -0.298 12.735 4.083 1.00 0.00 O ATOM 0 H GLY A 12 1.128 11.030 0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.819 12.746 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.610 13.815 1.746 1.00 0.00 H new ATOM 132 N ARG A 13 -0.951 11.240 2.532 1.00 0.00 N ATOM 133 CA ARG A 13 -1.969 10.631 3.380 1.00 0.00 C ATOM 134 C ARG A 13 -1.352 9.535 4.243 1.00 0.00 C ATOM 135 O ARG A 13 -0.518 8.753 3.776 1.00 0.00 O ATOM 136 CB ARG A 13 -3.116 10.068 2.527 1.00 0.00 C ATOM 137 CG ARG A 13 -2.680 9.013 1.521 1.00 0.00 C ATOM 138 CD ARG A 13 -3.807 8.620 0.573 1.00 0.00 C ATOM 139 NE ARG A 13 -4.936 8.004 1.268 1.00 0.00 N ATOM 140 CZ ARG A 13 -5.856 7.248 0.667 1.00 0.00 C ATOM 141 NH1 ARG A 13 -5.774 7.002 -0.636 1.00 0.00 N ATOM 142 NH2 ARG A 13 -6.859 6.731 1.363 1.00 0.00 N ATOM 0 H ARG A 13 -0.879 10.829 1.601 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.378 11.399 4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.868 9.636 3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.594 10.889 1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.837 9.391 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.330 8.128 2.053 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.153 9.505 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.423 7.926 -0.175 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.025 8.162 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.005 7.392 -1.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.480 6.423 -1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.931 6.910 2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.559 6.154 0.897 1.00 0.00 H new ATOM 156 N MET A 14 -1.748 9.494 5.504 1.00 0.00 N ATOM 157 CA MET A 14 -1.226 8.505 6.432 1.00 0.00 C ATOM 158 C MET A 14 -2.247 7.393 6.643 1.00 0.00 C ATOM 159 O MET A 14 -3.258 7.582 7.324 1.00 0.00 O ATOM 160 CB MET A 14 -0.864 9.166 7.764 1.00 0.00 C ATOM 161 CG MET A 14 -0.155 8.235 8.731 1.00 0.00 C ATOM 162 SD MET A 14 0.299 9.036 10.283 1.00 0.00 S ATOM 163 CE MET A 14 1.401 10.320 9.699 1.00 0.00 C ATOM 0 H MET A 14 -2.430 10.135 5.909 1.00 0.00 H new ATOM 0 HA MET A 14 -0.321 8.068 6.009 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.227 10.029 7.571 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.774 9.540 8.234 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.800 7.383 8.944 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.744 7.843 8.255 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.029 10.663 10.522 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.031 9.924 8.902 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.815 11.156 9.317 1.00 0.00 H new ATOM 173 N ILE A 15 -1.975 6.240 6.050 1.00 0.00 N ATOM 174 CA ILE A 15 -2.900 5.117 6.071 1.00 0.00 C ATOM 175 C ILE A 15 -2.529 4.125 7.171 1.00 0.00 C ATOM 176 O ILE A 15 -1.352 3.821 7.375 1.00 0.00 O ATOM 177 CB ILE A 15 -2.903 4.389 4.702 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.338 5.348 3.586 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.808 3.164 4.733 1.00 0.00 C ATOM 180 CD1 ILE A 15 -3.303 4.730 2.204 1.00 0.00 C ATOM 0 H ILE A 15 -1.110 6.057 5.542 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.896 5.512 6.272 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.887 4.052 4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.350 5.697 3.793 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.690 6.224 3.599 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.790 2.674 3.760 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.455 2.470 5.495 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.828 3.471 4.966 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.623 5.467 1.468 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.287 4.406 1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.973 3.871 2.173 1.00 0.00 H new ATOM 192 N LEU A 16 -3.537 3.640 7.884 1.00 0.00 N ATOM 193 CA LEU A 16 -3.333 2.611 8.891 1.00 0.00 C ATOM 194 C LEU A 16 -3.363 1.242 8.227 1.00 0.00 C ATOM 195 O LEU A 16 -4.366 0.853 7.628 1.00 0.00 O ATOM 196 CB LEU A 16 -4.396 2.688 10.000 1.00 0.00 C ATOM 197 CG LEU A 16 -4.302 3.901 10.939 1.00 0.00 C ATOM 198 CD1 LEU A 16 -2.881 4.069 11.461 1.00 0.00 C ATOM 199 CD2 LEU A 16 -4.778 5.170 10.247 1.00 0.00 C ATOM 0 H LEU A 16 -4.505 3.944 7.782 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.361 2.773 9.357 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.381 2.691 9.533 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.331 1.782 10.602 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.959 3.719 11.789 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.837 4.933 12.124 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.587 3.175 12.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.201 4.219 10.623 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.700 6.011 10.936 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.159 5.360 9.370 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.816 5.049 9.939 1.00 0.00 H new ATOM 211 N THR A 17 -2.264 0.523 8.324 1.00 0.00 N ATOM 212 CA THR A 17 -2.111 -0.732 7.609 1.00 0.00 C ATOM 213 C THR A 17 -1.848 -1.893 8.545 1.00 0.00 C ATOM 214 O THR A 17 -1.169 -1.738 9.560 1.00 0.00 O ATOM 215 CB THR A 17 -0.931 -0.647 6.619 1.00 0.00 C ATOM 216 OG1 THR A 17 0.199 -0.051 7.273 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.303 0.168 5.389 1.00 0.00 C ATOM 0 H THR A 17 -1.459 0.786 8.893 1.00 0.00 H new ATOM 0 HA THR A 17 -3.049 -0.904 7.081 1.00 0.00 H new ATOM 0 HB THR A 17 -0.681 -1.657 6.293 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.017 -0.279 6.785 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.452 0.210 4.710 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.148 -0.301 4.884 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.577 1.179 5.691 1.00 0.00 H new ATOM 225 N ASP A 18 -2.398 -3.049 8.205 1.00 0.00 N ATOM 226 CA ASP A 18 -1.920 -4.294 8.771 1.00 0.00 C ATOM 227 C ASP A 18 -0.493 -4.462 8.293 1.00 0.00 C ATOM 228 O ASP A 18 -0.255 -4.646 7.096 1.00 0.00 O ATOM 229 CB ASP A 18 -2.788 -5.470 8.326 1.00 0.00 C ATOM 230 CG ASP A 18 -2.246 -6.813 8.777 1.00 0.00 C ATOM 231 OD1 ASP A 18 -2.329 -7.116 9.986 1.00 0.00 O ATOM 232 OD2 ASP A 18 -1.766 -7.585 7.922 1.00 0.00 O ATOM 0 H ASP A 18 -3.169 -3.148 7.545 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.968 -4.271 9.860 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.796 -5.340 8.721 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.869 -5.464 7.239 1.00 0.00 H new ATOM 237 N GLY A 19 0.450 -4.349 9.216 1.00 0.00 N ATOM 238 CA GLY A 19 1.840 -4.137 8.832 1.00 0.00 C ATOM 239 C GLY A 19 2.390 -5.278 8.036 1.00 0.00 C ATOM 240 O GLY A 19 1.856 -6.384 8.146 1.00 0.00 O ATOM 0 H GLY A 19 0.284 -4.399 10.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.917 -3.219 8.249 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.445 -3.997 9.728 1.00 0.00 H new ATOM 244 N LYS A 20 3.438 -5.033 7.219 1.00 0.00 N ATOM 245 CA LYS A 20 4.022 -6.137 6.464 1.00 0.00 C ATOM 246 C LYS A 20 3.223 -6.405 5.188 1.00 0.00 C ATOM 247 O LYS A 20 2.507 -7.403 5.082 1.00 0.00 O ATOM 248 CB LYS A 20 4.229 -7.416 7.303 1.00 0.00 C ATOM 249 CG LYS A 20 5.357 -7.305 8.328 1.00 0.00 C ATOM 250 CD LYS A 20 5.473 -8.568 9.174 1.00 0.00 C ATOM 251 CE LYS A 20 6.765 -8.599 9.990 1.00 0.00 C ATOM 252 NZ LYS A 20 6.813 -7.546 11.043 1.00 0.00 N ATOM 0 H LYS A 20 3.873 -4.122 7.076 1.00 0.00 H new ATOM 0 HA LYS A 20 5.025 -5.822 6.176 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.301 -7.653 7.823 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.440 -8.249 6.633 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.300 -7.123 7.813 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.177 -6.447 8.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.618 -8.632 9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.434 -9.443 8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.870 -9.578 10.458 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.615 -8.474 9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.711 -7.616 11.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.742 -6.608 10.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.020 -7.678 11.702 1.00 0.00 H new ATOM 266 N PRO A 21 3.304 -5.483 4.214 1.00 0.00 N ATOM 267 CA PRO A 21 2.539 -5.572 2.978 1.00 0.00 C ATOM 268 C PRO A 21 3.261 -6.365 1.892 1.00 0.00 C ATOM 269 O PRO A 21 4.478 -6.560 1.947 1.00 0.00 O ATOM 270 CB PRO A 21 2.408 -4.107 2.574 1.00 0.00 C ATOM 271 CG PRO A 21 3.665 -3.462 3.062 1.00 0.00 C ATOM 272 CD PRO A 21 4.151 -4.275 4.239 1.00 0.00 C ATOM 0 HA PRO A 21 1.591 -6.094 3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.303 -4.002 1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.528 -3.649 3.025 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.417 -3.438 2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.479 -2.429 3.357 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.207 -4.526 4.141 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.039 -3.728 5.175 1.00 0.00 H new ATOM 280 N GLU A 22 2.509 -6.800 0.897 1.00 0.00 N ATOM 281 CA GLU A 22 3.060 -7.591 -0.192 1.00 0.00 C ATOM 282 C GLU A 22 3.300 -6.723 -1.416 1.00 0.00 C ATOM 283 O GLU A 22 2.377 -6.443 -2.178 1.00 0.00 O ATOM 284 CB GLU A 22 2.106 -8.734 -0.549 1.00 0.00 C ATOM 285 CG GLU A 22 1.901 -9.742 0.572 1.00 0.00 C ATOM 286 CD GLU A 22 3.132 -10.582 0.842 1.00 0.00 C ATOM 287 OE1 GLU A 22 3.278 -11.652 0.216 1.00 0.00 O ATOM 288 OE2 GLU A 22 3.953 -10.187 1.693 1.00 0.00 O ATOM 0 H GLU A 22 1.508 -6.618 0.819 1.00 0.00 H new ATOM 0 HA GLU A 22 4.013 -8.007 0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.140 -8.313 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.491 -9.255 -1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.622 -9.213 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.069 -10.398 0.316 1.00 0.00 H new ATOM 295 N ILE A 23 4.530 -6.268 -1.589 1.00 0.00 N ATOM 296 CA ILE A 23 4.880 -5.528 -2.788 1.00 0.00 C ATOM 297 C ILE A 23 5.255 -6.493 -3.894 1.00 0.00 C ATOM 298 O ILE A 23 6.377 -6.997 -3.934 1.00 0.00 O ATOM 299 CB ILE A 23 6.054 -4.546 -2.578 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.749 -3.568 -1.444 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.349 -3.795 -3.874 1.00 0.00 C ATOM 302 CD1 ILE A 23 6.639 -2.340 -1.453 1.00 0.00 C ATOM 0 H ILE A 23 5.293 -6.396 -0.924 1.00 0.00 H new ATOM 0 HA ILE A 23 4.001 -4.942 -3.054 1.00 0.00 H new ATOM 0 HB ILE A 23 6.938 -5.119 -2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.708 -3.254 -1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.862 -4.083 -0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.178 -3.106 -3.714 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.615 -4.507 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.465 -3.235 -4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.369 -1.689 -0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.681 -2.645 -1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.508 -1.803 -2.392 1.00 0.00 H new ATOM 314 N ASP A 24 4.313 -6.778 -4.771 1.00 0.00 N ATOM 315 CA ASP A 24 4.604 -7.597 -5.928 1.00 0.00 C ATOM 316 C ASP A 24 5.185 -6.710 -7.010 1.00 0.00 C ATOM 317 O ASP A 24 4.456 -6.014 -7.714 1.00 0.00 O ATOM 318 CB ASP A 24 3.352 -8.310 -6.440 1.00 0.00 C ATOM 319 CG ASP A 24 3.665 -9.270 -7.571 1.00 0.00 C ATOM 320 OD1 ASP A 24 3.705 -8.834 -8.739 1.00 0.00 O ATOM 321 OD2 ASP A 24 3.883 -10.467 -7.295 1.00 0.00 O ATOM 0 H ASP A 24 3.347 -6.457 -4.705 1.00 0.00 H new ATOM 0 HA ASP A 24 5.321 -8.369 -5.647 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.885 -8.856 -5.620 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.629 -7.570 -6.783 1.00 0.00 H new ATOM 326 N ASP A 25 6.504 -6.712 -7.119 1.00 0.00 N ATOM 327 CA ASP A 25 7.195 -5.818 -8.037 1.00 0.00 C ATOM 328 C ASP A 25 7.041 -6.322 -9.466 1.00 0.00 C ATOM 329 O ASP A 25 7.363 -5.626 -10.425 1.00 0.00 O ATOM 330 CB ASP A 25 8.677 -5.718 -7.665 1.00 0.00 C ATOM 331 CG ASP A 25 9.296 -4.382 -8.041 1.00 0.00 C ATOM 332 OD1 ASP A 25 9.666 -4.192 -9.216 1.00 0.00 O ATOM 333 OD2 ASP A 25 9.444 -3.520 -7.145 1.00 0.00 O ATOM 0 H ASP A 25 7.119 -7.324 -6.583 1.00 0.00 H new ATOM 0 HA ASP A 25 6.752 -4.825 -7.964 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.788 -5.874 -6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.225 -6.519 -8.162 1.00 0.00 H new ATOM 338 N ASP A 26 6.536 -7.545 -9.590 1.00 0.00 N ATOM 339 CA ASP A 26 6.292 -8.158 -10.890 1.00 0.00 C ATOM 340 C ASP A 26 5.175 -7.422 -11.624 1.00 0.00 C ATOM 341 O ASP A 26 5.336 -7.025 -12.778 1.00 0.00 O ATOM 342 CB ASP A 26 5.933 -9.636 -10.716 1.00 0.00 C ATOM 343 CG ASP A 26 5.661 -10.337 -12.028 1.00 0.00 C ATOM 344 OD1 ASP A 26 4.497 -10.338 -12.473 1.00 0.00 O ATOM 345 OD2 ASP A 26 6.610 -10.909 -12.610 1.00 0.00 O ATOM 0 H ASP A 26 6.286 -8.136 -8.797 1.00 0.00 H new ATOM 0 HA ASP A 26 7.201 -8.087 -11.487 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.749 -10.144 -10.201 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.053 -9.718 -10.078 1.00 0.00 H new ATOM 350 N THR A 27 4.042 -7.241 -10.953 1.00 0.00 N ATOM 351 CA THR A 27 2.953 -6.443 -11.504 1.00 0.00 C ATOM 352 C THR A 27 3.135 -4.974 -11.135 1.00 0.00 C ATOM 353 O THR A 27 2.621 -4.081 -11.814 1.00 0.00 O ATOM 354 CB THR A 27 1.563 -6.935 -11.024 1.00 0.00 C ATOM 355 OG1 THR A 27 0.525 -6.123 -11.587 1.00 0.00 O ATOM 356 CG2 THR A 27 1.456 -6.916 -9.506 1.00 0.00 C ATOM 0 H THR A 27 3.855 -7.634 -10.031 1.00 0.00 H new ATOM 0 HA THR A 27 2.988 -6.558 -12.587 1.00 0.00 H new ATOM 0 HB THR A 27 1.446 -7.964 -11.363 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.347 -6.445 -11.277 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.469 -7.267 -9.206 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.218 -7.568 -9.079 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.605 -5.899 -9.143 1.00 0.00 H new ATOM 364 N GLY A 28 3.877 -4.731 -10.061 1.00 0.00 N ATOM 365 CA GLY A 28 4.112 -3.378 -9.608 1.00 0.00 C ATOM 366 C GLY A 28 3.023 -2.897 -8.674 1.00 0.00 C ATOM 367 O GLY A 28 2.800 -1.698 -8.533 1.00 0.00 O ATOM 0 H GLY A 28 4.321 -5.453 -9.495 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.075 -3.328 -9.099 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.172 -2.712 -10.469 1.00 0.00 H new ATOM 371 N LEU A 29 2.345 -3.836 -8.029 1.00 0.00 N ATOM 372 CA LEU A 29 1.239 -3.500 -7.141 1.00 0.00 C ATOM 373 C LEU A 29 1.564 -3.913 -5.710 1.00 0.00 C ATOM 374 O LEU A 29 2.187 -4.948 -5.476 1.00 0.00 O ATOM 375 CB LEU A 29 -0.059 -4.182 -7.594 1.00 0.00 C ATOM 376 CG LEU A 29 -0.416 -4.022 -9.077 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.787 -4.614 -9.362 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.366 -2.563 -9.507 1.00 0.00 C ATOM 0 H LEU A 29 2.540 -4.834 -8.103 1.00 0.00 H new ATOM 0 HA LEU A 29 1.095 -2.420 -7.180 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.015 -5.246 -7.371 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.882 -3.788 -6.997 1.00 0.00 H new ATOM 0 HG LEU A 29 0.328 -4.566 -9.658 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.024 -4.491 -10.419 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.785 -5.675 -9.111 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.537 -4.101 -8.760 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.624 -2.486 -10.563 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.077 -1.985 -8.916 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.639 -2.172 -9.350 1.00 0.00 H new ATOM 390 N VAL A 30 1.137 -3.101 -4.761 1.00 0.00 N ATOM 391 CA VAL A 30 1.403 -3.350 -3.357 1.00 0.00 C ATOM 392 C VAL A 30 0.131 -3.766 -2.632 1.00 0.00 C ATOM 393 O VAL A 30 -0.757 -2.947 -2.396 1.00 0.00 O ATOM 394 CB VAL A 30 1.991 -2.102 -2.675 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.303 -2.376 -1.209 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.232 -1.639 -3.413 1.00 0.00 C ATOM 0 H VAL A 30 0.598 -2.254 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 30 2.130 -4.160 -3.302 1.00 0.00 H new ATOM 0 HB VAL A 30 1.247 -1.306 -2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.717 -1.478 -0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.388 -2.659 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.027 -3.187 -1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.639 -0.755 -2.921 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.977 -2.434 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.973 -1.394 -4.443 1.00 0.00 H new ATOM 406 N SER A 31 0.047 -5.039 -2.290 1.00 0.00 N ATOM 407 CA SER A 31 -1.102 -5.563 -1.579 1.00 0.00 C ATOM 408 C SER A 31 -0.968 -5.281 -0.085 1.00 0.00 C ATOM 409 O SER A 31 -0.015 -5.725 0.558 1.00 0.00 O ATOM 410 CB SER A 31 -1.225 -7.064 -1.820 1.00 0.00 C ATOM 411 OG SER A 31 -1.187 -7.369 -3.208 1.00 0.00 O ATOM 0 H SER A 31 0.767 -5.732 -2.495 1.00 0.00 H new ATOM 0 HA SER A 31 -2.001 -5.071 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.415 -7.584 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.158 -7.428 -1.391 1.00 0.00 H new ATOM 0 HG SER A 31 -1.266 -8.338 -3.332 1.00 0.00 H new ATOM 417 N TYR A 32 -1.917 -4.541 0.457 1.00 0.00 N ATOM 418 CA TYR A 32 -1.895 -4.179 1.862 1.00 0.00 C ATOM 419 C TYR A 32 -3.235 -4.503 2.503 1.00 0.00 C ATOM 420 O TYR A 32 -4.261 -4.565 1.823 1.00 0.00 O ATOM 421 CB TYR A 32 -1.567 -2.690 2.032 1.00 0.00 C ATOM 422 CG TYR A 32 -2.673 -1.744 1.595 1.00 0.00 C ATOM 423 CD1 TYR A 32 -3.048 -1.638 0.262 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.332 -0.948 2.523 1.00 0.00 C ATOM 425 CE1 TYR A 32 -4.044 -0.763 -0.133 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.331 -0.073 2.137 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.682 0.017 0.805 1.00 0.00 C ATOM 428 OH TYR A 32 -5.670 0.899 0.412 1.00 0.00 O ATOM 0 H TYR A 32 -2.718 -4.177 -0.059 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.117 -4.758 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.337 -2.500 3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.666 -2.463 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.554 -2.249 -0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.059 -1.014 3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.320 -0.692 -1.175 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.834 0.536 2.873 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.018 1.371 1.197 1.00 0.00 H new ATOM 438 N HIS A 33 -3.224 -4.730 3.800 1.00 0.00 N ATOM 439 CA HIS A 33 -4.446 -5.026 4.518 1.00 0.00 C ATOM 440 C HIS A 33 -4.893 -3.821 5.326 1.00 0.00 C ATOM 441 O HIS A 33 -4.081 -3.148 5.958 1.00 0.00 O ATOM 442 CB HIS A 33 -4.259 -6.235 5.435 1.00 0.00 C ATOM 443 CG HIS A 33 -3.980 -7.513 4.704 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.706 -8.004 4.496 1.00 0.00 N ATOM 445 CD2 HIS A 33 -4.820 -8.409 4.138 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.779 -9.146 3.834 1.00 0.00 C ATOM 447 NE2 HIS A 33 -4.051 -9.411 3.604 1.00 0.00 N ATOM 0 H HIS A 33 -2.384 -4.715 4.378 1.00 0.00 H new ATOM 0 HA HIS A 33 -5.218 -5.264 3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.437 -6.034 6.122 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.157 -6.362 6.040 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.898 -8.347 4.111 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.941 -9.757 3.533 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.405 -10.229 3.109 1.00 0.00 H new ATOM 456 N ASP A 34 -6.187 -3.551 5.284 1.00 0.00 N ATOM 457 CA ASP A 34 -6.778 -2.468 6.056 1.00 0.00 C ATOM 458 C ASP A 34 -6.725 -2.779 7.539 1.00 0.00 C ATOM 459 O ASP A 34 -6.510 -3.926 7.936 1.00 0.00 O ATOM 460 CB ASP A 34 -8.241 -2.258 5.660 1.00 0.00 C ATOM 461 CG ASP A 34 -8.483 -0.953 4.933 1.00 0.00 C ATOM 462 OD1 ASP A 34 -7.611 -0.065 4.987 1.00 0.00 O ATOM 463 OD2 ASP A 34 -9.556 -0.810 4.315 1.00 0.00 O ATOM 0 H ASP A 34 -6.856 -4.073 4.717 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.205 -1.565 5.846 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.560 -3.084 5.025 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.861 -2.287 6.556 1.00 0.00 H new ATOM 468 N GLN A 35 -6.953 -1.769 8.359 1.00 0.00 N ATOM 469 CA GLN A 35 -7.095 -1.983 9.789 1.00 0.00 C ATOM 470 C GLN A 35 -8.458 -2.611 10.061 1.00 0.00 C ATOM 471 O GLN A 35 -8.721 -3.144 11.139 1.00 0.00 O ATOM 472 CB GLN A 35 -6.929 -0.661 10.547 1.00 0.00 C ATOM 473 CG GLN A 35 -6.739 -0.833 12.047 1.00 0.00 C ATOM 474 CD GLN A 35 -5.461 -1.577 12.403 1.00 0.00 C ATOM 475 OE1 GLN A 35 -4.982 -2.429 11.651 1.00 0.00 O ATOM 476 NE2 GLN A 35 -4.899 -1.262 13.556 1.00 0.00 N ATOM 0 H GLN A 35 -7.044 -0.797 8.062 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.317 -2.660 10.141 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.071 -0.125 10.141 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.806 -0.039 10.370 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.725 0.149 12.521 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.593 -1.373 12.456 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.323 -0.552 14.153 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.041 -1.729 13.849 1.00 0.00 H new ATOM 485 N GLN A 36 -9.316 -2.554 9.049 1.00 0.00 N ATOM 486 CA GLN A 36 -10.630 -3.174 9.105 1.00 0.00 C ATOM 487 C GLN A 36 -10.534 -4.655 8.737 1.00 0.00 C ATOM 488 O GLN A 36 -11.415 -5.448 9.065 1.00 0.00 O ATOM 489 CB GLN A 36 -11.582 -2.452 8.144 1.00 0.00 C ATOM 490 CG GLN A 36 -13.027 -2.920 8.234 1.00 0.00 C ATOM 491 CD GLN A 36 -13.643 -2.646 9.593 1.00 0.00 C ATOM 492 OE1 GLN A 36 -13.581 -3.479 10.497 1.00 0.00 O ATOM 493 NE2 GLN A 36 -14.237 -1.474 9.744 1.00 0.00 N ATOM 0 H GLN A 36 -9.119 -2.077 8.169 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.017 -3.094 10.121 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.544 -1.382 8.348 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -11.228 -2.595 7.123 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.616 -2.421 7.465 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.073 -3.989 8.027 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.265 -0.813 8.968 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.667 -1.231 10.637 1.00 0.00 H new ATOM 502 N GLY A 37 -9.452 -5.016 8.058 1.00 0.00 N ATOM 503 CA GLY A 37 -9.268 -6.393 7.634 1.00 0.00 C ATOM 504 C GLY A 37 -9.424 -6.569 6.134 1.00 0.00 C ATOM 505 O GLY A 37 -9.453 -7.693 5.637 1.00 0.00 O ATOM 0 H GLY A 37 -8.699 -4.381 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.277 -6.732 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.991 -7.027 8.147 1.00 0.00 H new ATOM 509 N ASN A 38 -9.526 -5.460 5.414 1.00 0.00 N ATOM 510 CA ASN A 38 -9.676 -5.499 3.957 1.00 0.00 C ATOM 511 C ASN A 38 -8.351 -5.847 3.286 1.00 0.00 C ATOM 512 O ASN A 38 -7.284 -5.570 3.825 1.00 0.00 O ATOM 513 CB ASN A 38 -10.165 -4.145 3.430 1.00 0.00 C ATOM 514 CG ASN A 38 -11.537 -3.763 3.948 1.00 0.00 C ATOM 515 OD1 ASN A 38 -12.401 -4.613 4.147 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.735 -2.478 4.190 1.00 0.00 N ATOM 0 H ASN A 38 -9.508 -4.520 5.810 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.411 -6.268 3.719 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.449 -3.373 3.712 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.190 -4.174 2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.632 -2.160 4.556 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.990 -1.805 4.011 1.00 0.00 H new ATOM 523 N ALA A 39 -8.422 -6.453 2.111 1.00 0.00 N ATOM 524 CA ALA A 39 -7.233 -6.771 1.337 1.00 0.00 C ATOM 525 C ALA A 39 -7.238 -5.992 0.030 1.00 0.00 C ATOM 526 O ALA A 39 -7.940 -6.349 -0.919 1.00 0.00 O ATOM 527 CB ALA A 39 -7.150 -8.268 1.073 1.00 0.00 C ATOM 0 H ALA A 39 -9.297 -6.736 1.670 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.353 -6.481 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.254 -8.486 0.493 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.107 -8.803 2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.030 -8.588 0.515 1.00 0.00 H new ATOM 533 N MET A 40 -6.468 -4.917 -0.010 1.00 0.00 N ATOM 534 CA MET A 40 -6.453 -4.032 -1.164 1.00 0.00 C ATOM 535 C MET A 40 -5.044 -3.899 -1.717 1.00 0.00 C ATOM 536 O MET A 40 -4.089 -4.407 -1.134 1.00 0.00 O ATOM 537 CB MET A 40 -7.013 -2.659 -0.789 1.00 0.00 C ATOM 538 CG MET A 40 -8.493 -2.689 -0.452 1.00 0.00 C ATOM 539 SD MET A 40 -9.147 -1.075 0.009 1.00 0.00 S ATOM 540 CE MET A 40 -8.174 -0.728 1.469 1.00 0.00 C ATOM 0 H MET A 40 -5.843 -4.635 0.746 1.00 0.00 H new ATOM 0 HA MET A 40 -7.086 -4.465 -1.939 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.460 -2.269 0.066 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.849 -1.969 -1.616 1.00 0.00 H new ATOM 0 HG2 MET A 40 -9.047 -3.067 -1.311 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.659 -3.389 0.367 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.371 0.291 1.804 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.443 -1.428 2.260 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.115 -0.835 1.234 1.00 0.00 H new ATOM 550 N GLN A 41 -4.918 -3.213 -2.839 1.00 0.00 N ATOM 551 CA GLN A 41 -3.638 -3.080 -3.515 1.00 0.00 C ATOM 552 C GLN A 41 -3.445 -1.657 -4.027 1.00 0.00 C ATOM 553 O GLN A 41 -4.327 -1.108 -4.687 1.00 0.00 O ATOM 554 CB GLN A 41 -3.569 -4.060 -4.688 1.00 0.00 C ATOM 555 CG GLN A 41 -3.602 -5.516 -4.264 1.00 0.00 C ATOM 556 CD GLN A 41 -3.794 -6.463 -5.430 1.00 0.00 C ATOM 557 OE1 GLN A 41 -2.829 -6.896 -6.063 1.00 0.00 O ATOM 558 NE2 GLN A 41 -5.042 -6.800 -5.707 1.00 0.00 N ATOM 0 H GLN A 41 -5.691 -2.737 -3.304 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.845 -3.305 -2.802 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.404 -3.867 -5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.655 -3.875 -5.252 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.672 -5.762 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.409 -5.662 -3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.809 -6.416 -5.155 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.238 -7.444 -6.473 1.00 0.00 H new ATOM 567 N ILE A 42 -2.306 -1.063 -3.711 1.00 0.00 N ATOM 568 CA ILE A 42 -1.949 0.234 -4.271 1.00 0.00 C ATOM 569 C ILE A 42 -0.811 0.060 -5.258 1.00 0.00 C ATOM 570 O ILE A 42 -0.366 -1.057 -5.503 1.00 0.00 O ATOM 571 CB ILE A 42 -1.536 1.282 -3.210 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.232 0.892 -2.512 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.647 1.474 -2.192 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.476 2.080 -1.912 1.00 0.00 C ATOM 0 H ILE A 42 -1.614 -1.455 -3.072 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.847 0.615 -4.758 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.365 2.226 -3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.446 0.166 -1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.428 0.403 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.340 2.214 -1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.549 1.819 -2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.851 0.527 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.395 1.750 -1.429 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.716 2.796 -2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.171 2.555 -1.175 1.00 0.00 H new ATOM 586 N ASN A 43 -0.345 1.154 -5.829 1.00 0.00 N ATOM 587 CA ASN A 43 0.708 1.084 -6.821 1.00 0.00 C ATOM 588 C ASN A 43 2.083 1.205 -6.163 1.00 0.00 C ATOM 589 O ASN A 43 2.234 1.861 -5.133 1.00 0.00 O ATOM 590 CB ASN A 43 0.509 2.173 -7.867 1.00 0.00 C ATOM 591 CG ASN A 43 1.227 1.869 -9.170 1.00 0.00 C ATOM 592 OD1 ASN A 43 1.508 0.713 -9.484 1.00 0.00 O ATOM 593 ND2 ASN A 43 1.509 2.898 -9.946 1.00 0.00 N ATOM 0 H ASN A 43 -0.677 2.096 -5.624 1.00 0.00 H new ATOM 0 HA ASN A 43 0.660 0.113 -7.315 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.556 2.293 -8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.869 3.122 -7.471 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.976 2.749 -10.841 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.260 3.842 -9.651 1.00 0.00 H new ATOM 600 N ARG A 44 3.064 0.558 -6.774 1.00 0.00 N ATOM 601 CA ARG A 44 4.429 0.470 -6.254 1.00 0.00 C ATOM 602 C ARG A 44 5.039 1.834 -5.929 1.00 0.00 C ATOM 603 O ARG A 44 5.544 2.043 -4.829 1.00 0.00 O ATOM 604 CB ARG A 44 5.280 -0.254 -7.294 1.00 0.00 C ATOM 605 CG ARG A 44 6.771 -0.281 -7.016 1.00 0.00 C ATOM 606 CD ARG A 44 7.496 -0.931 -8.180 1.00 0.00 C ATOM 607 NE ARG A 44 8.945 -0.998 -8.004 1.00 0.00 N ATOM 608 CZ ARG A 44 9.790 -0.019 -8.333 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.340 1.168 -8.728 1.00 0.00 N ATOM 610 NH2 ARG A 44 11.095 -0.234 -8.260 1.00 0.00 N ATOM 0 H ARG A 44 2.936 0.070 -7.660 1.00 0.00 H new ATOM 0 HA ARG A 44 4.402 -0.077 -5.311 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.925 -1.281 -7.376 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.118 0.218 -8.263 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.141 0.733 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.970 -0.833 -6.097 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.109 -1.940 -8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.275 -0.375 -9.091 1.00 0.00 H new ATOM 0 HE ARG A 44 9.337 -1.850 -7.603 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.336 1.340 -8.783 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.999 1.906 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.446 -1.142 -7.954 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.749 0.508 -8.509 1.00 0.00 H new ATOM 624 N ASP A 45 4.997 2.759 -6.876 1.00 0.00 N ATOM 625 CA ASP A 45 5.682 4.040 -6.706 1.00 0.00 C ATOM 626 C ASP A 45 4.837 5.049 -5.937 1.00 0.00 C ATOM 627 O ASP A 45 5.229 6.207 -5.782 1.00 0.00 O ATOM 628 CB ASP A 45 6.104 4.612 -8.060 1.00 0.00 C ATOM 629 CG ASP A 45 7.305 3.887 -8.639 1.00 0.00 C ATOM 630 OD1 ASP A 45 7.117 2.839 -9.298 1.00 0.00 O ATOM 631 OD2 ASP A 45 8.442 4.357 -8.438 1.00 0.00 O ATOM 0 H ASP A 45 4.503 2.653 -7.762 1.00 0.00 H new ATOM 0 HA ASP A 45 6.575 3.848 -6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 45 5.269 4.543 -8.758 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.340 5.670 -7.948 1.00 0.00 H new ATOM 636 N ASP A 46 3.687 4.611 -5.442 1.00 0.00 N ATOM 637 CA ASP A 46 2.858 5.460 -4.593 1.00 0.00 C ATOM 638 C ASP A 46 3.284 5.321 -3.139 1.00 0.00 C ATOM 639 O ASP A 46 2.981 6.174 -2.303 1.00 0.00 O ATOM 640 CB ASP A 46 1.373 5.116 -4.733 1.00 0.00 C ATOM 641 CG ASP A 46 0.749 5.701 -5.983 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.803 5.051 -7.040 1.00 0.00 O ATOM 643 OD2 ASP A 46 0.189 6.815 -5.908 1.00 0.00 O ATOM 0 H ASP A 46 3.308 3.679 -5.611 1.00 0.00 H new ATOM 0 HA ASP A 46 2.998 6.491 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.256 4.032 -4.747 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.836 5.483 -3.859 1.00 0.00 H new ATOM 648 N VAL A 47 3.997 4.237 -2.849 1.00 0.00 N ATOM 649 CA VAL A 47 4.497 3.973 -1.506 1.00 0.00 C ATOM 650 C VAL A 47 5.640 4.934 -1.185 1.00 0.00 C ATOM 651 O VAL A 47 6.398 5.316 -2.078 1.00 0.00 O ATOM 652 CB VAL A 47 4.998 2.515 -1.380 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.127 2.099 0.069 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.079 1.558 -2.113 1.00 0.00 C ATOM 0 H VAL A 47 4.243 3.522 -3.534 1.00 0.00 H new ATOM 0 HA VAL A 47 3.680 4.121 -0.800 1.00 0.00 H new ATOM 0 HB VAL A 47 5.986 2.473 -1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.481 1.069 0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.838 2.754 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.155 2.174 0.557 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.455 0.540 -2.008 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.077 1.620 -1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.044 1.825 -3.169 1.00 0.00 H new ATOM 664 N SER A 48 5.765 5.338 0.072 1.00 0.00 N ATOM 665 CA SER A 48 6.795 6.295 0.437 1.00 0.00 C ATOM 666 C SER A 48 7.340 6.049 1.843 1.00 0.00 C ATOM 667 O SER A 48 8.440 5.520 2.009 1.00 0.00 O ATOM 668 CB SER A 48 6.238 7.717 0.324 1.00 0.00 C ATOM 669 OG SER A 48 7.235 8.691 0.574 1.00 0.00 O ATOM 0 H SER A 48 5.176 5.023 0.843 1.00 0.00 H new ATOM 0 HA SER A 48 7.628 6.169 -0.255 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.824 7.868 -0.673 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.419 7.844 1.032 1.00 0.00 H new ATOM 0 HG SER A 48 6.845 9.586 0.492 1.00 0.00 H new ATOM 675 N GLN A 49 6.565 6.413 2.854 1.00 0.00 N ATOM 676 CA GLN A 49 7.068 6.451 4.219 1.00 0.00 C ATOM 677 C GLN A 49 6.610 5.253 5.039 1.00 0.00 C ATOM 678 O GLN A 49 5.437 5.140 5.403 1.00 0.00 O ATOM 679 CB GLN A 49 6.632 7.751 4.889 1.00 0.00 C ATOM 680 CG GLN A 49 7.267 8.985 4.270 1.00 0.00 C ATOM 681 CD GLN A 49 6.662 10.276 4.779 1.00 0.00 C ATOM 682 OE1 GLN A 49 7.098 10.825 5.790 1.00 0.00 O ATOM 683 NE2 GLN A 49 5.658 10.775 4.076 1.00 0.00 N ATOM 0 H GLN A 49 5.587 6.686 2.755 1.00 0.00 H new ATOM 0 HA GLN A 49 8.156 6.406 4.173 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.547 7.838 4.827 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.888 7.710 5.948 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.336 8.982 4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.156 8.940 3.187 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.327 10.288 3.243 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.215 11.647 4.367 1.00 0.00 H new ATOM 692 N ILE A 50 7.553 4.362 5.314 1.00 0.00 N ATOM 693 CA ILE A 50 7.327 3.210 6.176 1.00 0.00 C ATOM 694 C ILE A 50 8.572 2.949 7.018 1.00 0.00 C ATOM 695 O ILE A 50 9.543 3.704 6.944 1.00 0.00 O ATOM 696 CB ILE A 50 6.984 1.934 5.372 1.00 0.00 C ATOM 697 CG1 ILE A 50 7.981 1.729 4.227 1.00 0.00 C ATOM 698 CG2 ILE A 50 5.558 1.997 4.847 1.00 0.00 C ATOM 699 CD1 ILE A 50 7.680 0.517 3.370 1.00 0.00 C ATOM 0 H ILE A 50 8.502 4.419 4.943 1.00 0.00 H new ATOM 0 HA ILE A 50 6.474 3.443 6.813 1.00 0.00 H new ATOM 0 HB ILE A 50 7.060 1.077 6.042 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.984 2.618 3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.984 1.629 4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.337 1.090 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.865 2.082 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.448 2.864 4.195 1.00 0.00 H new ATOM 0 HD11 ILE A 50 8.427 0.435 2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.705 -0.381 3.988 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.691 0.623 2.924 1.00 0.00 H new