USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 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 49 THR OG1 : rot 180:sc= -0.255 USER MOD Set 1.2: A 51 THR OG1 : rot 44:sc= 0.463 USER MOD Single : A 2 THR OG1 : rot 33:sc= 0.105 USER MOD Single : A 3 TYR OH : rot 130:sc= -0.93 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 10 LYS NZ :NH3+ 156:sc= 0.418 (180deg=-0.417) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 6:sc= -3.26! USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= 0.847 (180deg=-0.717!) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0596) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 37 ASN : amide:sc= -4.61! C(o=-4.6!,f=-2!) USER MOD Single : A 44 THR OG1 : rot -48:sc= -0.455 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.217 USER MOD Single : A 50 LYS NZ :NH3+ -127:sc= -4.3! (180deg=-6.62!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.111 -2.760 6.489 1.00 0.23 N ATOM 21 CA THR A 2 -8.726 -2.274 6.764 1.00 0.19 C ATOM 22 C THR A 2 -7.754 -2.884 5.749 1.00 0.15 C ATOM 23 O THR A 2 -7.705 -4.083 5.566 1.00 0.20 O ATOM 24 CB THR A 2 -8.317 -2.699 8.178 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.216 -2.128 9.119 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.894 -2.219 8.473 1.00 0.23 C ATOM 0 HA THR A 2 -8.698 -1.188 6.681 1.00 0.19 H new ATOM 0 HB THR A 2 -8.350 -3.786 8.252 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.108 -2.061 8.720 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.609 -2.524 9.480 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.205 -2.658 7.752 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.854 -1.132 8.398 1.00 0.23 H new ATOM 34 N TYR A 3 -6.958 -2.061 5.113 1.00 0.10 N ATOM 35 CA TYR A 3 -5.950 -2.570 4.125 1.00 0.08 C ATOM 36 C TYR A 3 -4.558 -2.333 4.710 1.00 0.09 C ATOM 37 O TYR A 3 -4.356 -1.405 5.467 1.00 0.18 O ATOM 38 CB TYR A 3 -6.076 -1.808 2.802 1.00 0.08 C ATOM 39 CG TYR A 3 -7.382 -2.155 2.124 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.490 -3.330 1.368 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.483 -1.298 2.246 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.699 -3.645 0.735 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.690 -1.614 1.611 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.799 -2.788 0.856 1.00 0.15 C ATOM 45 OH TYR A 3 -10.988 -3.098 0.230 1.00 0.19 O ATOM 0 H TYR A 3 -6.962 -1.048 5.236 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.118 -3.630 3.935 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.027 -0.735 2.986 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.240 -2.058 2.148 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.642 -3.992 1.274 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.401 -0.393 2.830 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.783 -4.551 0.153 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.538 -0.952 1.704 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.724 -3.028 0.873 1.00 0.19 H new ATOM 55 N LYS A 4 -3.593 -3.160 4.379 1.00 0.10 N ATOM 56 CA LYS A 4 -2.207 -2.985 4.925 1.00 0.10 C ATOM 57 C LYS A 4 -1.243 -2.690 3.778 1.00 0.10 C ATOM 58 O LYS A 4 -1.374 -3.222 2.693 1.00 0.11 O ATOM 59 CB LYS A 4 -1.774 -4.270 5.633 1.00 0.12 C ATOM 60 CG LYS A 4 -0.404 -4.056 6.289 1.00 0.23 C ATOM 61 CD LYS A 4 0.052 -5.337 7.004 1.00 0.45 C ATOM 62 CE LYS A 4 -0.625 -5.455 8.374 1.00 1.22 C ATOM 63 NZ LYS A 4 -0.057 -6.624 9.104 1.00 1.98 N ATOM 0 H LYS A 4 -3.707 -3.954 3.749 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.196 -2.156 5.633 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.510 -4.548 6.387 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.723 -5.092 4.919 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.328 -3.773 5.533 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.459 -3.234 7.002 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.192 -6.207 6.395 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.135 -5.327 7.126 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -0.470 -4.542 8.949 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -1.701 -5.576 8.252 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -0.514 -6.708 10.035 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -0.227 -7.491 8.556 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.966 -6.490 9.232 1.00 1.98 H new ATOM 77 N LEU A 5 -0.273 -1.841 4.016 1.00 0.11 N ATOM 78 CA LEU A 5 0.723 -1.485 2.955 1.00 0.11 C ATOM 79 C LEU A 5 2.138 -1.785 3.450 1.00 0.11 C ATOM 80 O LEU A 5 2.536 -1.356 4.515 1.00 0.12 O ATOM 81 CB LEU A 5 0.592 0.013 2.637 1.00 0.11 C ATOM 82 CG LEU A 5 1.747 0.491 1.740 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.762 -0.309 0.434 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.544 1.973 1.420 1.00 0.13 C ATOM 0 H LEU A 5 -0.127 -1.374 4.911 1.00 0.11 H new ATOM 0 HA LEU A 5 0.532 -2.073 2.057 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.360 0.201 2.141 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.586 0.586 3.564 1.00 0.11 H new ATOM 0 HG LEU A 5 2.694 0.344 2.259 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.583 0.036 -0.195 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.896 -1.367 0.657 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.818 -0.166 -0.091 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.357 2.323 0.784 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.595 2.106 0.901 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.535 2.547 2.346 1.00 0.13 H new ATOM 96 N ILE A 6 2.912 -2.491 2.664 1.00 0.11 N ATOM 97 CA ILE A 6 4.324 -2.799 3.050 1.00 0.13 C ATOM 98 C ILE A 6 5.239 -1.969 2.152 1.00 0.10 C ATOM 99 O ILE A 6 5.159 -2.038 0.941 1.00 0.10 O ATOM 100 CB ILE A 6 4.607 -4.289 2.833 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.680 -5.117 3.729 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.067 -4.589 3.187 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.777 -6.595 3.344 1.00 0.33 C ATOM 0 H ILE A 6 2.623 -2.871 1.763 1.00 0.11 H new ATOM 0 HA ILE A 6 4.494 -2.562 4.100 1.00 0.13 H new ATOM 0 HB ILE A 6 4.429 -4.547 1.789 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.956 -4.985 4.775 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.652 -4.770 3.624 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.268 -5.649 3.033 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.725 -3.998 2.550 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.248 -4.334 4.231 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.117 -7.181 3.983 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.480 -6.720 2.303 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.804 -6.938 3.472 1.00 0.33 H new ATOM 115 N LEU A 7 6.098 -1.170 2.731 1.00 0.11 N ATOM 116 CA LEU A 7 7.009 -0.314 1.911 1.00 0.12 C ATOM 117 C LEU A 7 8.410 -0.918 1.885 1.00 0.11 C ATOM 118 O LEU A 7 9.077 -0.992 2.898 1.00 0.14 O ATOM 119 CB LEU A 7 7.091 1.072 2.549 1.00 0.16 C ATOM 120 CG LEU A 7 5.703 1.728 2.547 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.741 2.998 3.405 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.275 2.083 1.102 1.00 0.25 C ATOM 0 H LEU A 7 6.209 -1.073 3.740 1.00 0.11 H new ATOM 0 HA LEU A 7 6.621 -0.248 0.895 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.464 0.991 3.570 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.798 1.694 2.000 1.00 0.16 H new ATOM 0 HG LEU A 7 4.978 1.027 2.961 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.757 3.466 3.406 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.020 2.739 4.426 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.473 3.693 2.994 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.289 2.547 1.118 1.00 0.25 H new ATOM 0 HD22 LEU A 7 5.996 2.777 0.669 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.239 1.175 0.500 1.00 0.25 H new ATOM 134 N ASN A 8 8.874 -1.323 0.731 1.00 0.10 N ATOM 135 CA ASN A 8 10.250 -1.893 0.612 1.00 0.11 C ATOM 136 C ASN A 8 11.056 -0.971 -0.298 1.00 0.12 C ATOM 137 O ASN A 8 11.391 -1.317 -1.414 1.00 0.14 O ATOM 138 CB ASN A 8 10.172 -3.289 -0.008 1.00 0.12 C ATOM 139 CG ASN A 8 9.319 -4.193 0.883 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.533 -4.266 2.078 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.352 -4.890 0.351 1.00 0.17 N ATOM 0 H ASN A 8 8.352 -1.283 -0.144 1.00 0.10 H new ATOM 0 HA ASN A 8 10.721 -1.971 1.592 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.740 -3.232 -1.007 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.173 -3.707 -0.117 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.777 -5.495 0.937 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.171 -4.830 -0.651 1.00 0.17 H new ATOM 148 N GLY A 9 11.384 0.198 0.177 1.00 0.14 N ATOM 149 CA GLY A 9 12.183 1.142 -0.646 1.00 0.18 C ATOM 150 C GLY A 9 13.652 0.740 -0.581 1.00 0.20 C ATOM 151 O GLY A 9 14.043 -0.083 0.223 1.00 0.24 O ATOM 0 H GLY A 9 11.131 0.540 1.104 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.835 1.128 -1.679 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.055 2.161 -0.280 1.00 0.18 H new ATOM 155 N LYS A 10 14.478 1.329 -1.394 1.00 0.24 N ATOM 156 CA LYS A 10 15.923 0.990 -1.339 1.00 0.30 C ATOM 157 C LYS A 10 16.450 1.429 0.028 1.00 0.34 C ATOM 158 O LYS A 10 17.279 0.776 0.631 1.00 0.52 O ATOM 159 CB LYS A 10 16.667 1.723 -2.457 1.00 0.38 C ATOM 160 CG LYS A 10 16.219 1.156 -3.807 1.00 1.13 C ATOM 161 CD LYS A 10 16.952 1.876 -4.941 1.00 1.51 C ATOM 162 CE LYS A 10 16.484 1.311 -6.284 1.00 2.19 C ATOM 163 NZ LYS A 10 15.020 1.545 -6.432 1.00 2.71 N ATOM 0 H LYS A 10 14.217 2.027 -2.091 1.00 0.24 H new ATOM 0 HA LYS A 10 16.076 -0.081 -1.475 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.459 2.792 -2.410 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.743 1.602 -2.336 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.426 0.087 -3.849 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.142 1.277 -3.923 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.754 2.947 -4.895 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.029 1.746 -4.834 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.025 1.788 -7.101 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.701 0.244 -6.339 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.770 1.552 -7.441 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.497 0.786 -5.950 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.770 2.461 -6.008 1.00 2.71 H new ATOM 177 N THR A 11 15.955 2.542 0.516 1.00 0.41 N ATOM 178 CA THR A 11 16.394 3.062 1.852 1.00 0.53 C ATOM 179 C THR A 11 15.179 3.230 2.771 1.00 0.44 C ATOM 180 O THR A 11 15.318 3.378 3.969 1.00 0.49 O ATOM 181 CB THR A 11 17.076 4.420 1.667 1.00 0.71 C ATOM 182 OG1 THR A 11 16.127 5.364 1.194 1.00 0.78 O ATOM 183 CG2 THR A 11 18.214 4.287 0.656 1.00 0.92 C ATOM 0 H THR A 11 15.259 3.118 0.042 1.00 0.41 H new ATOM 0 HA THR A 11 17.091 2.354 2.301 1.00 0.53 H new ATOM 0 HB THR A 11 17.479 4.758 2.622 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.562 6.234 1.077 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.699 5.254 0.525 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.942 3.562 1.021 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.814 3.949 -0.300 1.00 0.92 H new ATOM 191 N LEU A 12 13.985 3.216 2.226 1.00 0.33 N ATOM 192 CA LEU A 12 12.760 3.383 3.075 1.00 0.30 C ATOM 193 C LEU A 12 12.141 2.017 3.373 1.00 0.30 C ATOM 194 O LEU A 12 11.777 1.286 2.472 1.00 0.60 O ATOM 195 CB LEU A 12 11.735 4.242 2.327 1.00 0.35 C ATOM 196 CG LEU A 12 10.574 4.624 3.269 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.995 5.758 4.218 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.371 5.078 2.434 1.00 0.55 C ATOM 0 H LEU A 12 13.805 3.096 1.229 1.00 0.33 H new ATOM 0 HA LEU A 12 13.040 3.867 4.011 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.214 5.143 1.944 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.350 3.695 1.466 1.00 0.35 H new ATOM 0 HG LEU A 12 10.306 3.752 3.866 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.162 6.012 4.873 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.844 5.433 4.819 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.278 6.634 3.635 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.549 5.348 3.097 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.651 5.942 1.832 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.056 4.266 1.778 1.00 0.55 H new ATOM 210 N LYS A 13 12.000 1.671 4.630 1.00 0.20 N ATOM 211 CA LYS A 13 11.383 0.359 4.996 1.00 0.18 C ATOM 212 C LYS A 13 10.390 0.555 6.141 1.00 0.21 C ATOM 213 O LYS A 13 10.709 1.109 7.174 1.00 0.29 O ATOM 214 CB LYS A 13 12.470 -0.619 5.431 1.00 0.20 C ATOM 215 CG LYS A 13 13.307 -1.016 4.217 1.00 0.28 C ATOM 216 CD LYS A 13 14.396 -1.995 4.653 1.00 0.81 C ATOM 217 CE LYS A 13 15.236 -2.394 3.441 1.00 1.32 C ATOM 218 NZ LYS A 13 16.337 -3.296 3.878 1.00 2.02 N ATOM 0 H LYS A 13 12.288 2.245 5.422 1.00 0.20 H new ATOM 0 HA LYS A 13 10.860 -0.042 4.128 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.104 -0.162 6.190 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.020 -1.504 5.882 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.673 -1.474 3.458 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.757 -0.131 3.766 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.029 -1.537 5.413 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.946 -2.879 5.104 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.612 -2.896 2.701 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.647 -1.506 2.961 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.910 -3.569 3.054 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.937 -2.802 4.569 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.934 -4.148 4.317 1.00 2.02 H new ATOM 232 N GLY A 14 9.190 0.100 5.954 1.00 0.19 N ATOM 233 CA GLY A 14 8.174 0.256 7.030 1.00 0.24 C ATOM 234 C GLY A 14 6.835 -0.311 6.574 1.00 0.20 C ATOM 235 O GLY A 14 6.701 -0.835 5.487 1.00 0.19 O ATOM 0 H GLY A 14 8.866 -0.371 5.109 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.507 -0.258 7.932 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.063 1.310 7.286 1.00 0.24 H new ATOM 239 N GLU A 15 5.835 -0.194 7.402 1.00 0.19 N ATOM 240 CA GLU A 15 4.488 -0.706 7.034 1.00 0.18 C ATOM 241 C GLU A 15 3.426 0.151 7.721 1.00 0.18 C ATOM 242 O GLU A 15 3.680 0.796 8.719 1.00 0.24 O ATOM 243 CB GLU A 15 4.352 -2.166 7.472 1.00 0.23 C ATOM 244 CG GLU A 15 4.544 -2.275 8.985 1.00 0.43 C ATOM 245 CD GLU A 15 4.656 -3.750 9.378 1.00 0.86 C ATOM 246 OE1 GLU A 15 5.572 -4.401 8.903 1.00 1.51 O ATOM 247 OE2 GLU A 15 3.823 -4.203 10.145 1.00 1.68 O ATOM 0 H GLU A 15 5.895 0.238 8.324 1.00 0.19 H new ATOM 0 HA GLU A 15 4.354 -0.652 5.954 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.370 -2.549 7.193 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.092 -2.780 6.958 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.442 -1.737 9.288 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.705 -1.812 9.504 1.00 0.43 H new ATOM 254 N THR A 16 2.240 0.166 7.186 1.00 0.16 N ATOM 255 CA THR A 16 1.157 0.986 7.797 1.00 0.17 C ATOM 256 C THR A 16 -0.202 0.422 7.389 1.00 0.16 C ATOM 257 O THR A 16 -0.294 -0.477 6.576 1.00 0.25 O ATOM 258 CB THR A 16 1.284 2.438 7.327 1.00 0.18 C ATOM 259 OG1 THR A 16 0.251 3.216 7.913 1.00 0.34 O ATOM 260 CG2 THR A 16 1.175 2.501 5.803 1.00 0.30 C ATOM 0 H THR A 16 1.972 -0.354 6.351 1.00 0.16 H new ATOM 0 HA THR A 16 1.245 0.955 8.883 1.00 0.17 H new ATOM 0 HB THR A 16 2.253 2.833 7.631 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.332 4.146 7.614 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.266 3.536 5.474 1.00 0.30 H new ATOM 0 HG22 THR A 16 1.972 1.907 5.356 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.209 2.105 5.491 1.00 0.30 H new ATOM 268 N THR A 17 -1.262 0.944 7.950 1.00 0.15 N ATOM 269 CA THR A 17 -2.631 0.449 7.611 1.00 0.14 C ATOM 270 C THR A 17 -3.571 1.643 7.446 1.00 0.15 C ATOM 271 O THR A 17 -3.298 2.733 7.911 1.00 0.21 O ATOM 272 CB THR A 17 -3.146 -0.449 8.740 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.042 0.243 9.976 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.319 -1.734 8.798 1.00 0.20 C ATOM 0 H THR A 17 -1.238 1.699 8.635 1.00 0.15 H new ATOM 0 HA THR A 17 -2.593 -0.121 6.683 1.00 0.14 H new ATOM 0 HB THR A 17 -4.189 -0.705 8.552 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.373 -0.329 10.700 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.689 -2.369 9.603 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.403 -2.264 7.849 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.274 -1.486 8.983 1.00 0.20 H new ATOM 282 N THR A 18 -4.675 1.444 6.785 1.00 0.13 N ATOM 283 CA THR A 18 -5.639 2.564 6.585 1.00 0.16 C ATOM 284 C THR A 18 -7.041 1.980 6.396 1.00 0.14 C ATOM 285 O THR A 18 -7.196 0.822 6.063 1.00 0.12 O ATOM 286 CB THR A 18 -5.230 3.378 5.346 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.938 4.609 5.339 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.550 2.599 4.063 1.00 0.18 C ATOM 0 H THR A 18 -4.954 0.553 6.373 1.00 0.13 H new ATOM 0 HA THR A 18 -5.635 3.223 7.453 1.00 0.16 H new ATOM 0 HB THR A 18 -4.157 3.566 5.385 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.678 5.131 4.551 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.254 3.189 3.196 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.003 1.656 4.064 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.620 2.398 4.017 1.00 0.18 H new ATOM 296 N GLU A 19 -8.064 2.769 6.607 1.00 0.17 N ATOM 297 CA GLU A 19 -9.463 2.266 6.446 1.00 0.19 C ATOM 298 C GLU A 19 -10.027 2.771 5.120 1.00 0.20 C ATOM 299 O GLU A 19 -9.929 3.938 4.799 1.00 0.28 O ATOM 300 CB GLU A 19 -10.325 2.796 7.599 1.00 0.27 C ATOM 301 CG GLU A 19 -11.698 2.107 7.596 1.00 1.13 C ATOM 302 CD GLU A 19 -12.598 2.726 6.522 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.320 3.837 6.101 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.557 2.075 6.138 1.00 2.16 O ATOM 0 H GLU A 19 -7.990 3.747 6.886 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.468 1.176 6.456 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.823 2.618 8.550 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.451 3.874 7.502 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -11.577 1.040 7.409 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.166 2.208 8.575 1.00 1.13 H new ATOM 311 N ALA A 20 -10.619 1.904 4.343 1.00 0.20 N ATOM 312 CA ALA A 20 -11.190 2.343 3.037 1.00 0.24 C ATOM 313 C ALA A 20 -12.393 1.457 2.692 1.00 0.28 C ATOM 314 O ALA A 20 -12.432 0.285 3.008 1.00 0.39 O ATOM 315 CB ALA A 20 -10.101 2.241 1.946 1.00 0.25 C ATOM 0 H ALA A 20 -10.732 0.913 4.556 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.525 3.379 3.098 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.514 2.561 0.989 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.260 2.881 2.211 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.760 1.209 1.867 1.00 0.25 H new ATOM 321 N VAL A 21 -13.381 2.025 2.059 1.00 0.27 N ATOM 322 CA VAL A 21 -14.598 1.239 1.704 1.00 0.33 C ATOM 323 C VAL A 21 -14.237 0.105 0.744 1.00 0.29 C ATOM 324 O VAL A 21 -14.912 -0.904 0.690 1.00 0.38 O ATOM 325 CB VAL A 21 -15.625 2.159 1.040 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.197 3.133 2.073 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.945 2.950 -0.078 1.00 0.55 C ATOM 0 H VAL A 21 -13.399 3.003 1.771 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.019 0.812 2.614 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.434 1.556 0.628 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.927 3.785 1.593 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.681 2.572 2.873 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.391 3.736 2.490 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.673 3.607 -0.554 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.135 3.548 0.340 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.541 2.260 -0.818 1.00 0.55 H new ATOM 337 N ASP A 22 -13.195 0.256 -0.027 1.00 0.23 N ATOM 338 CA ASP A 22 -12.837 -0.830 -0.985 1.00 0.24 C ATOM 339 C ASP A 22 -11.362 -0.735 -1.372 1.00 0.20 C ATOM 340 O ASP A 22 -10.664 0.188 -0.999 1.00 0.26 O ATOM 341 CB ASP A 22 -13.698 -0.693 -2.243 1.00 0.27 C ATOM 342 CG ASP A 22 -13.472 0.684 -2.879 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.339 1.138 -2.884 1.00 0.98 O ATOM 344 OD2 ASP A 22 -14.437 1.259 -3.353 1.00 1.16 O ATOM 0 H ASP A 22 -12.583 1.072 -0.037 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.016 -1.795 -0.510 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.445 -1.479 -2.955 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.751 -0.819 -1.990 1.00 0.27 H new ATOM 349 N ALA A 23 -10.887 -1.688 -2.123 1.00 0.19 N ATOM 350 CA ALA A 23 -9.464 -1.672 -2.549 1.00 0.18 C ATOM 351 C ALA A 23 -9.241 -0.508 -3.513 1.00 0.19 C ATOM 352 O ALA A 23 -8.209 0.134 -3.497 1.00 0.26 O ATOM 353 CB ALA A 23 -9.130 -2.989 -3.253 1.00 0.23 C ATOM 0 H ALA A 23 -11.429 -2.483 -2.462 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.821 -1.553 -1.677 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.086 -2.979 -3.567 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.295 -3.820 -2.567 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.770 -3.107 -4.127 1.00 0.23 H new ATOM 359 N ALA A 24 -10.198 -0.232 -4.360 1.00 0.22 N ATOM 360 CA ALA A 24 -10.042 0.884 -5.333 1.00 0.24 C ATOM 361 C ALA A 24 -9.660 2.165 -4.595 1.00 0.22 C ATOM 362 O ALA A 24 -8.849 2.936 -5.067 1.00 0.27 O ATOM 363 CB ALA A 24 -11.362 1.099 -6.075 1.00 0.29 C ATOM 0 H ALA A 24 -11.084 -0.735 -4.418 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.257 0.632 -6.046 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.250 1.916 -6.788 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.633 0.187 -6.607 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.146 1.347 -5.359 1.00 0.29 H new ATOM 369 N THR A 25 -10.209 2.403 -3.426 1.00 0.20 N ATOM 370 CA THR A 25 -9.855 3.621 -2.651 1.00 0.21 C ATOM 371 C THR A 25 -8.456 3.468 -2.070 1.00 0.17 C ATOM 372 O THR A 25 -7.704 4.416 -1.970 1.00 0.23 O ATOM 373 CB THR A 25 -10.867 3.829 -1.525 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.045 2.608 -0.822 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.200 4.286 -2.117 1.00 0.36 C ATOM 0 H THR A 25 -10.894 1.795 -2.977 1.00 0.20 H new ATOM 0 HA THR A 25 -9.875 4.488 -3.311 1.00 0.21 H new ATOM 0 HB THR A 25 -10.500 4.591 -0.837 1.00 0.25 H new ATOM 0 HG1 THR A 25 -10.407 1.943 -1.155 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.923 4.435 -1.315 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.057 5.223 -2.655 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.572 3.526 -2.804 1.00 0.36 H new ATOM 383 N ALA A 26 -8.100 2.271 -1.689 1.00 0.12 N ATOM 384 CA ALA A 26 -6.752 2.041 -1.119 1.00 0.12 C ATOM 385 C ALA A 26 -5.709 2.407 -2.173 1.00 0.13 C ATOM 386 O ALA A 26 -4.690 3.000 -1.877 1.00 0.18 O ATOM 387 CB ALA A 26 -6.634 0.567 -0.733 1.00 0.12 C ATOM 0 H ALA A 26 -8.691 1.442 -1.750 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.591 2.655 -0.233 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.647 0.379 -0.311 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.397 0.322 0.006 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.774 -0.053 -1.618 1.00 0.12 H new ATOM 393 N GLU A 27 -5.955 2.056 -3.396 1.00 0.13 N ATOM 394 CA GLU A 27 -4.955 2.396 -4.443 1.00 0.17 C ATOM 395 C GLU A 27 -4.762 3.912 -4.483 1.00 0.18 C ATOM 396 O GLU A 27 -3.652 4.404 -4.500 1.00 0.27 O ATOM 397 CB GLU A 27 -5.445 1.921 -5.814 1.00 0.21 C ATOM 398 CG GLU A 27 -5.413 0.393 -5.882 1.00 0.30 C ATOM 399 CD GLU A 27 -5.904 -0.064 -7.258 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.106 -0.099 -7.456 1.00 1.06 O ATOM 401 OE2 GLU A 27 -5.066 -0.369 -8.090 1.00 1.03 O ATOM 0 H GLU A 27 -6.786 1.559 -3.716 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.012 1.903 -4.206 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.459 2.280 -5.991 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.817 2.341 -6.599 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.400 0.031 -5.706 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.043 -0.030 -5.100 1.00 0.30 H new ATOM 408 N LYS A 28 -5.833 4.657 -4.511 1.00 0.17 N ATOM 409 CA LYS A 28 -5.717 6.142 -4.566 1.00 0.21 C ATOM 410 C LYS A 28 -5.092 6.693 -3.278 1.00 0.19 C ATOM 411 O LYS A 28 -4.246 7.565 -3.317 1.00 0.23 O ATOM 412 CB LYS A 28 -7.112 6.746 -4.741 1.00 0.28 C ATOM 413 CG LYS A 28 -7.632 6.432 -6.148 1.00 1.25 C ATOM 414 CD LYS A 28 -8.950 7.179 -6.407 1.00 1.32 C ATOM 415 CE LYS A 28 -10.122 6.442 -5.749 1.00 1.98 C ATOM 416 NZ LYS A 28 -10.190 5.045 -6.264 1.00 2.67 N ATOM 0 H LYS A 28 -6.788 4.299 -4.498 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.076 6.409 -5.406 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.792 6.341 -3.992 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.075 7.825 -4.588 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.889 6.722 -6.891 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.787 5.358 -6.255 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.883 8.193 -6.014 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.122 7.264 -7.480 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.998 6.435 -4.666 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -11.056 6.963 -5.959 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.177 4.719 -6.254 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.826 5.016 -7.238 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.614 4.424 -5.660 1.00 2.67 H new ATOM 430 N VAL A 29 -5.519 6.222 -2.137 1.00 0.18 N ATOM 431 CA VAL A 29 -4.964 6.756 -0.858 1.00 0.18 C ATOM 432 C VAL A 29 -3.496 6.343 -0.697 1.00 0.15 C ATOM 433 O VAL A 29 -2.635 7.164 -0.453 1.00 0.18 O ATOM 434 CB VAL A 29 -5.785 6.203 0.312 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.108 6.553 1.640 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.189 6.813 0.282 1.00 0.23 C ATOM 0 H VAL A 29 -6.225 5.493 -2.034 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.019 7.845 -0.871 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.852 5.119 0.219 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.699 6.156 2.465 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.110 6.117 1.666 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.033 7.636 1.736 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.774 6.420 1.114 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.117 7.897 0.369 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.677 6.556 -0.658 1.00 0.23 H new ATOM 446 N PHE A 30 -3.209 5.077 -0.809 1.00 0.10 N ATOM 447 CA PHE A 30 -1.798 4.624 -0.638 1.00 0.09 C ATOM 448 C PHE A 30 -0.903 5.275 -1.696 1.00 0.10 C ATOM 449 O PHE A 30 0.237 5.604 -1.432 1.00 0.15 O ATOM 450 CB PHE A 30 -1.699 3.094 -0.766 1.00 0.10 C ATOM 451 CG PHE A 30 -2.137 2.405 0.521 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.541 2.725 1.758 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.136 1.423 0.473 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.948 2.069 2.924 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.539 0.768 1.644 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.945 1.091 2.867 1.00 0.10 C ATOM 0 H PHE A 30 -3.884 4.339 -1.010 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.466 4.921 0.357 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.322 2.754 -1.594 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.673 2.812 -1.002 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.769 3.478 1.805 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.597 1.170 -0.470 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.491 2.318 3.870 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.310 0.013 1.602 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.256 0.585 3.769 1.00 0.10 H new ATOM 466 N LYS A 31 -1.391 5.455 -2.889 1.00 0.10 N ATOM 467 CA LYS A 31 -0.536 6.071 -3.939 1.00 0.12 C ATOM 468 C LYS A 31 -0.108 7.467 -3.486 1.00 0.13 C ATOM 469 O LYS A 31 1.029 7.861 -3.660 1.00 0.16 O ATOM 470 CB LYS A 31 -1.321 6.153 -5.253 1.00 0.13 C ATOM 471 CG LYS A 31 -0.418 6.677 -6.372 1.00 0.21 C ATOM 472 CD LYS A 31 -1.219 6.753 -7.676 1.00 0.67 C ATOM 473 CE LYS A 31 -0.318 7.254 -8.808 1.00 1.32 C ATOM 474 NZ LYS A 31 0.589 6.154 -9.245 1.00 2.07 N ATOM 0 H LYS A 31 -2.336 5.205 -3.181 1.00 0.10 H new ATOM 0 HA LYS A 31 0.354 5.462 -4.099 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.707 5.168 -5.517 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.182 6.811 -5.131 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.031 7.662 -6.111 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.443 6.020 -6.498 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.620 5.771 -7.925 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.070 7.423 -7.553 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.925 7.594 -9.647 1.00 1.32 H new ATOM 0 HE3 LYS A 31 0.267 8.110 -8.470 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 1.105 6.448 -10.099 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.268 5.942 -8.486 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 0.028 5.304 -9.455 1.00 2.07 H new ATOM 488 N GLN A 32 -0.994 8.214 -2.882 1.00 0.13 N ATOM 489 CA GLN A 32 -0.600 9.568 -2.401 1.00 0.16 C ATOM 490 C GLN A 32 0.356 9.415 -1.217 1.00 0.16 C ATOM 491 O GLN A 32 1.338 10.120 -1.101 1.00 0.19 O ATOM 492 CB GLN A 32 -1.841 10.339 -1.949 1.00 0.19 C ATOM 493 CG GLN A 32 -2.695 10.702 -3.163 1.00 0.28 C ATOM 494 CD GLN A 32 -3.932 11.471 -2.697 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.316 11.387 -1.547 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.575 12.227 -3.544 1.00 1.77 N ATOM 0 H GLN A 32 -1.962 7.948 -2.703 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.112 10.114 -3.209 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.422 9.735 -1.252 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.545 11.243 -1.417 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.117 11.308 -3.861 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -2.993 9.799 -3.696 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.254 12.299 -4.510 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -5.399 12.746 -3.241 1.00 1.77 H new ATOM 505 N TYR A 33 0.073 8.490 -0.338 1.00 0.14 N ATOM 506 CA TYR A 33 0.959 8.279 0.840 1.00 0.15 C ATOM 507 C TYR A 33 2.362 7.911 0.362 1.00 0.16 C ATOM 508 O TYR A 33 3.347 8.480 0.789 1.00 0.19 O ATOM 509 CB TYR A 33 0.394 7.153 1.713 1.00 0.17 C ATOM 510 CG TYR A 33 1.212 7.032 2.979 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.324 6.184 3.019 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.854 7.771 4.114 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.078 6.074 4.194 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.608 7.661 5.288 1.00 0.24 C ATOM 515 CZ TYR A 33 2.720 6.812 5.328 1.00 0.26 C ATOM 516 OH TYR A 33 3.464 6.702 6.486 1.00 0.30 O ATOM 0 H TYR A 33 -0.736 7.871 -0.387 1.00 0.14 H new ATOM 0 HA TYR A 33 1.008 9.196 1.428 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.648 7.358 1.960 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.412 6.211 1.165 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.601 5.614 2.144 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.004 8.426 4.083 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.936 5.419 4.225 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.332 8.231 6.163 1.00 0.24 H new ATOM 0 HH TYR A 33 3.081 7.282 7.177 1.00 0.30 H new ATOM 526 N ALA A 34 2.457 6.959 -0.526 1.00 0.15 N ATOM 527 CA ALA A 34 3.793 6.547 -1.039 1.00 0.18 C ATOM 528 C ALA A 34 4.471 7.740 -1.719 1.00 0.20 C ATOM 529 O ALA A 34 5.639 8.003 -1.511 1.00 0.25 O ATOM 530 CB ALA A 34 3.606 5.409 -2.047 1.00 0.20 C ATOM 0 H ALA A 34 1.666 6.449 -0.918 1.00 0.15 H new ATOM 0 HA ALA A 34 4.420 6.207 -0.215 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.578 5.099 -2.430 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.123 4.564 -1.556 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.984 5.753 -2.873 1.00 0.20 H new ATOM 536 N ASN A 35 3.749 8.458 -2.533 1.00 0.20 N ATOM 537 CA ASN A 35 4.356 9.627 -3.224 1.00 0.25 C ATOM 538 C ASN A 35 4.853 10.626 -2.182 1.00 0.26 C ATOM 539 O ASN A 35 5.922 11.190 -2.310 1.00 0.33 O ATOM 540 CB ASN A 35 3.314 10.299 -4.118 1.00 0.29 C ATOM 541 CG ASN A 35 3.949 11.498 -4.823 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.922 12.601 -4.316 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.528 11.324 -5.980 1.00 1.23 N ATOM 0 H ASN A 35 2.767 8.286 -2.749 1.00 0.20 H new ATOM 0 HA ASN A 35 5.191 9.290 -3.838 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.937 9.588 -4.853 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.461 10.623 -3.521 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.958 12.115 -6.459 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.550 10.397 -6.405 1.00 1.23 H new ATOM 550 N ASP A 36 4.090 10.849 -1.149 1.00 0.26 N ATOM 551 CA ASP A 36 4.521 11.809 -0.100 1.00 0.30 C ATOM 552 C ASP A 36 5.797 11.290 0.560 1.00 0.32 C ATOM 553 O ASP A 36 6.563 12.043 1.128 1.00 0.45 O ATOM 554 CB ASP A 36 3.417 11.945 0.951 1.00 0.38 C ATOM 555 CG ASP A 36 2.224 12.687 0.345 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.423 13.391 -0.632 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.132 12.540 0.868 1.00 1.29 O ATOM 0 H ASP A 36 3.185 10.406 -0.987 1.00 0.26 H new ATOM 0 HA ASP A 36 4.712 12.784 -0.549 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.107 10.959 1.298 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.792 12.486 1.820 1.00 0.38 H new ATOM 562 N ASN A 37 6.032 10.003 0.498 1.00 0.33 N ATOM 563 CA ASN A 37 7.256 9.425 1.129 1.00 0.40 C ATOM 564 C ASN A 37 8.349 9.255 0.069 1.00 0.42 C ATOM 565 O ASN A 37 9.401 8.710 0.337 1.00 0.59 O ATOM 566 CB ASN A 37 6.916 8.059 1.728 1.00 0.43 C ATOM 567 CG ASN A 37 5.841 8.229 2.802 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.291 7.259 3.286 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.510 9.429 3.193 1.00 0.59 N ATOM 0 H ASN A 37 5.426 9.326 0.035 1.00 0.33 H new ATOM 0 HA ASN A 37 7.612 10.094 1.913 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.563 7.385 0.948 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.809 7.606 2.160 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.790 9.553 3.905 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.971 10.243 2.787 1.00 0.59 H new ATOM 576 N GLY A 38 8.124 9.738 -1.124 1.00 0.32 N ATOM 577 CA GLY A 38 9.167 9.625 -2.185 1.00 0.38 C ATOM 578 C GLY A 38 9.312 8.178 -2.671 1.00 0.39 C ATOM 579 O GLY A 38 10.398 7.749 -3.007 1.00 0.72 O ATOM 0 H GLY A 38 7.264 10.206 -1.410 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.906 10.269 -3.025 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.123 9.978 -1.798 1.00 0.38 H new ATOM 583 N VAL A 39 8.237 7.423 -2.730 1.00 0.24 N ATOM 584 CA VAL A 39 8.321 6.004 -3.216 1.00 0.22 C ATOM 585 C VAL A 39 7.530 5.882 -4.522 1.00 0.25 C ATOM 586 O VAL A 39 6.366 6.222 -4.584 1.00 0.40 O ATOM 587 CB VAL A 39 7.713 5.070 -2.171 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.887 3.619 -2.621 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.415 5.279 -0.829 1.00 0.32 C ATOM 0 H VAL A 39 7.302 7.729 -2.462 1.00 0.24 H new ATOM 0 HA VAL A 39 9.363 5.732 -3.382 1.00 0.22 H new ATOM 0 HB VAL A 39 6.651 5.290 -2.061 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.453 2.952 -1.876 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.384 3.472 -3.576 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.948 3.397 -2.732 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.981 4.613 -0.084 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.477 5.061 -0.936 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.288 6.313 -0.509 1.00 0.32 H new ATOM 599 N ASP A 40 8.151 5.393 -5.565 1.00 0.27 N ATOM 600 CA ASP A 40 7.426 5.246 -6.868 1.00 0.29 C ATOM 601 C ASP A 40 7.987 4.059 -7.661 1.00 0.26 C ATOM 602 O ASP A 40 9.045 4.150 -8.253 1.00 0.36 O ATOM 603 CB ASP A 40 7.598 6.526 -7.690 1.00 0.39 C ATOM 604 CG ASP A 40 6.787 7.660 -7.058 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.725 7.380 -6.529 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.238 8.792 -7.125 1.00 1.21 O ATOM 0 H ASP A 40 9.125 5.090 -5.573 1.00 0.27 H new ATOM 0 HA ASP A 40 6.370 5.070 -6.666 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.652 6.801 -7.735 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.268 6.358 -8.715 1.00 0.39 H new ATOM 611 N GLY A 41 7.309 2.940 -7.662 1.00 0.20 N ATOM 612 CA GLY A 41 7.853 1.759 -8.404 1.00 0.22 C ATOM 613 C GLY A 41 6.734 0.794 -8.812 1.00 0.18 C ATOM 614 O GLY A 41 5.748 1.191 -9.401 1.00 0.26 O ATOM 0 H GLY A 41 6.417 2.792 -7.190 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.385 2.099 -9.293 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.577 1.236 -7.779 1.00 0.22 H new ATOM 618 N GLU A 42 6.889 -0.480 -8.538 1.00 0.13 N ATOM 619 CA GLU A 42 5.848 -1.472 -8.951 1.00 0.15 C ATOM 620 C GLU A 42 4.834 -1.683 -7.829 1.00 0.14 C ATOM 621 O GLU A 42 5.187 -1.897 -6.686 1.00 0.18 O ATOM 622 CB GLU A 42 6.520 -2.809 -9.261 1.00 0.21 C ATOM 623 CG GLU A 42 7.515 -2.632 -10.409 1.00 0.31 C ATOM 624 CD GLU A 42 8.183 -3.974 -10.715 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.999 -4.895 -9.936 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.867 -4.059 -11.721 1.00 1.98 O ATOM 0 H GLU A 42 7.691 -0.874 -8.047 1.00 0.13 H new ATOM 0 HA GLU A 42 5.333 -1.090 -9.833 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.034 -3.182 -8.375 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.768 -3.551 -9.530 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.002 -2.258 -11.295 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.268 -1.891 -10.141 1.00 0.31 H new ATOM 633 N TRP A 43 3.570 -1.627 -8.158 1.00 0.13 N ATOM 634 CA TRP A 43 2.501 -1.823 -7.134 1.00 0.11 C ATOM 635 C TRP A 43 1.870 -3.204 -7.295 1.00 0.11 C ATOM 636 O TRP A 43 1.585 -3.644 -8.391 1.00 0.13 O ATOM 637 CB TRP A 43 1.423 -0.761 -7.339 1.00 0.12 C ATOM 638 CG TRP A 43 1.934 0.553 -6.861 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.708 1.397 -7.579 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.726 1.181 -5.570 1.00 0.12 C ATOM 641 NE1 TRP A 43 2.984 2.511 -6.807 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.399 2.423 -5.558 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.019 0.794 -4.417 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.374 3.253 -4.441 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.991 1.627 -3.290 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.667 2.854 -3.301 1.00 0.12 C ATOM 0 H TRP A 43 3.229 -1.452 -9.103 1.00 0.13 H new ATOM 0 HA TRP A 43 2.935 -1.739 -6.138 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.153 -0.698 -8.393 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.519 -1.033 -6.794 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.054 1.229 -8.588 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.549 3.300 -7.121 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.495 -0.150 -4.400 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.896 4.198 -4.454 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.446 1.322 -2.409 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.643 3.492 -2.430 1.00 0.12 H new ATOM 657 N THR A 44 1.630 -3.884 -6.205 1.00 0.10 N ATOM 658 CA THR A 44 0.993 -5.235 -6.273 1.00 0.10 C ATOM 659 C THR A 44 -0.043 -5.329 -5.151 1.00 0.11 C ATOM 660 O THR A 44 0.085 -4.684 -4.129 1.00 0.22 O ATOM 661 CB THR A 44 2.057 -6.319 -6.085 1.00 0.12 C ATOM 662 OG1 THR A 44 2.493 -6.321 -4.735 1.00 0.22 O ATOM 663 CG2 THR A 44 3.250 -6.038 -7.004 1.00 0.22 C ATOM 0 H THR A 44 1.849 -3.560 -5.263 1.00 0.10 H new ATOM 0 HA THR A 44 0.516 -5.379 -7.242 1.00 0.10 H new ATOM 0 HB THR A 44 1.630 -7.290 -6.335 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.703 -5.405 -4.458 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.005 -6.812 -6.867 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.917 -6.036 -8.042 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.678 -5.066 -6.758 1.00 0.22 H new ATOM 671 N TYR A 45 -1.084 -6.102 -5.341 1.00 0.09 N ATOM 672 CA TYR A 45 -2.150 -6.209 -4.294 1.00 0.09 C ATOM 673 C TYR A 45 -2.580 -7.666 -4.113 1.00 0.10 C ATOM 674 O TYR A 45 -2.764 -8.397 -5.066 1.00 0.10 O ATOM 675 CB TYR A 45 -3.349 -5.363 -4.737 1.00 0.10 C ATOM 676 CG TYR A 45 -4.515 -5.579 -3.797 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.428 -5.151 -2.467 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.684 -6.202 -4.258 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.508 -5.347 -1.598 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.761 -6.396 -3.388 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.675 -5.969 -2.059 1.00 0.11 C ATOM 682 OH TYR A 45 -7.739 -6.160 -1.203 1.00 0.12 O ATOM 0 H TYR A 45 -1.243 -6.665 -6.177 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.764 -5.848 -3.340 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.074 -4.308 -4.751 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.637 -5.631 -5.753 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.529 -4.670 -2.112 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.752 -6.532 -5.284 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.441 -5.018 -0.571 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.661 -6.876 -3.743 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.469 -6.604 -1.683 1.00 0.12 H new ATOM 692 N ASP A 46 -2.751 -8.083 -2.880 1.00 0.10 N ATOM 693 CA ASP A 46 -3.183 -9.488 -2.589 1.00 0.12 C ATOM 694 C ASP A 46 -4.587 -9.459 -1.979 1.00 0.13 C ATOM 695 O ASP A 46 -4.780 -9.023 -0.862 1.00 0.19 O ATOM 696 CB ASP A 46 -2.210 -10.127 -1.595 1.00 0.13 C ATOM 697 CG ASP A 46 -2.625 -11.576 -1.334 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.745 -11.922 -1.672 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.816 -12.316 -0.799 1.00 0.21 O ATOM 0 H ASP A 46 -2.608 -7.503 -2.054 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.190 -10.070 -3.511 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.195 -10.094 -1.991 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.206 -9.565 -0.661 1.00 0.13 H new ATOM 704 N ASP A 47 -5.567 -9.915 -2.708 1.00 0.17 N ATOM 705 CA ASP A 47 -6.963 -9.915 -2.187 1.00 0.20 C ATOM 706 C ASP A 47 -7.103 -10.893 -1.017 1.00 0.22 C ATOM 707 O ASP A 47 -7.900 -10.689 -0.122 1.00 0.31 O ATOM 708 CB ASP A 47 -7.921 -10.330 -3.305 1.00 0.26 C ATOM 709 CG ASP A 47 -9.364 -10.100 -2.852 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.577 -9.981 -1.656 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.231 -10.049 -3.707 1.00 1.14 O ATOM 0 H ASP A 47 -5.460 -10.291 -3.650 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.205 -8.911 -1.838 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.716 -9.754 -4.207 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.770 -11.380 -3.556 1.00 0.26 H new ATOM 716 N ALA A 48 -6.345 -11.956 -1.011 1.00 0.21 N ATOM 717 CA ALA A 48 -6.455 -12.935 0.107 1.00 0.23 C ATOM 718 C ALA A 48 -6.036 -12.269 1.418 1.00 0.22 C ATOM 719 O ALA A 48 -6.650 -12.468 2.448 1.00 0.30 O ATOM 720 CB ALA A 48 -5.546 -14.135 -0.172 1.00 0.29 C ATOM 0 H ALA A 48 -5.658 -12.188 -1.728 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.488 -13.274 0.189 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.627 -14.851 0.646 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -5.850 -14.613 -1.103 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.513 -13.797 -0.258 1.00 0.29 H new ATOM 726 N THR A 49 -4.992 -11.481 1.389 1.00 0.19 N ATOM 727 CA THR A 49 -4.520 -10.796 2.634 1.00 0.21 C ATOM 728 C THR A 49 -4.926 -9.321 2.600 1.00 0.18 C ATOM 729 O THR A 49 -4.650 -8.577 3.518 1.00 0.20 O ATOM 730 CB THR A 49 -2.993 -10.887 2.716 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.417 -10.112 1.675 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.553 -12.345 2.570 1.00 0.42 C ATOM 0 H THR A 49 -4.442 -11.281 0.553 1.00 0.19 H new ATOM 0 HA THR A 49 -4.971 -11.280 3.500 1.00 0.21 H new ATOM 0 HB THR A 49 -2.661 -10.506 3.682 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.440 -10.168 1.727 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.466 -12.405 2.629 1.00 0.42 H new ATOM 0 HG22 THR A 49 -2.993 -12.940 3.370 1.00 0.42 H new ATOM 0 HG23 THR A 49 -2.886 -12.731 1.606 1.00 0.42 H new ATOM 740 N LYS A 50 -5.576 -8.882 1.551 1.00 0.15 N ATOM 741 CA LYS A 50 -5.983 -7.447 1.483 1.00 0.14 C ATOM 742 C LYS A 50 -4.766 -6.583 1.811 1.00 0.13 C ATOM 743 O LYS A 50 -4.845 -5.629 2.559 1.00 0.16 O ATOM 744 CB LYS A 50 -7.100 -7.182 2.492 1.00 0.18 C ATOM 745 CG LYS A 50 -8.366 -7.915 2.041 1.00 0.29 C ATOM 746 CD LYS A 50 -9.438 -7.829 3.134 1.00 0.81 C ATOM 747 CE LYS A 50 -9.879 -6.373 3.331 1.00 1.46 C ATOM 748 NZ LYS A 50 -8.909 -5.679 4.224 1.00 2.16 N ATOM 0 H LYS A 50 -5.840 -9.450 0.746 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.350 -7.206 0.485 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.801 -7.523 3.483 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.292 -6.112 2.568 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.741 -7.476 1.117 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.135 -8.959 1.827 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.296 -8.443 2.861 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.046 -8.228 4.070 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.933 -5.864 2.369 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.878 -6.340 3.765 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -9.420 -5.233 5.012 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.228 -6.369 4.600 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -8.401 -4.950 3.684 1.00 2.16 H new ATOM 762 N THR A 51 -3.636 -6.946 1.267 1.00 0.11 N ATOM 763 CA THR A 51 -2.374 -6.191 1.549 1.00 0.11 C ATOM 764 C THR A 51 -1.784 -5.625 0.260 1.00 0.09 C ATOM 765 O THR A 51 -1.666 -6.309 -0.737 1.00 0.09 O ATOM 766 CB THR A 51 -1.355 -7.143 2.180 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.899 -7.692 3.371 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.075 -6.374 2.509 1.00 0.23 C ATOM 0 H THR A 51 -3.529 -7.739 0.634 1.00 0.11 H new ATOM 0 HA THR A 51 -2.602 -5.367 2.226 1.00 0.11 H new ATOM 0 HB THR A 51 -1.124 -7.947 1.481 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.829 -7.958 3.214 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.651 -7.051 2.958 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.341 -5.951 1.594 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.303 -5.570 3.209 1.00 0.23 H new ATOM 776 N PHE A 52 -1.376 -4.385 0.291 1.00 0.07 N ATOM 777 CA PHE A 52 -0.747 -3.759 -0.908 1.00 0.07 C ATOM 778 C PHE A 52 0.763 -3.778 -0.693 1.00 0.07 C ATOM 779 O PHE A 52 1.228 -3.500 0.392 1.00 0.09 O ATOM 780 CB PHE A 52 -1.199 -2.300 -1.032 1.00 0.07 C ATOM 781 CG PHE A 52 -2.600 -2.223 -1.582 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.800 -2.173 -2.966 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.697 -2.178 -0.714 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.095 -2.076 -3.483 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.994 -2.086 -1.231 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.193 -2.034 -2.616 1.00 0.09 C ATOM 0 H PHE A 52 -1.452 -3.773 1.104 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.032 -4.302 -1.809 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.159 -1.817 -0.056 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.516 -1.756 -1.685 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.953 -2.209 -3.635 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.543 -2.214 0.354 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.248 -2.033 -4.551 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.841 -2.055 -0.562 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.194 -1.961 -3.015 1.00 0.09 H new ATOM 796 N THR A 53 1.545 -4.089 -1.695 1.00 0.07 N ATOM 797 CA THR A 53 3.029 -4.101 -1.521 1.00 0.08 C ATOM 798 C THR A 53 3.642 -3.263 -2.638 1.00 0.09 C ATOM 799 O THR A 53 3.330 -3.441 -3.800 1.00 0.13 O ATOM 800 CB THR A 53 3.545 -5.539 -1.613 1.00 0.10 C ATOM 801 OG1 THR A 53 2.867 -6.345 -0.659 1.00 0.14 O ATOM 802 CG2 THR A 53 5.048 -5.568 -1.328 1.00 0.12 C ATOM 0 H THR A 53 1.219 -4.336 -2.629 1.00 0.07 H new ATOM 0 HA THR A 53 3.301 -3.692 -0.548 1.00 0.08 H new ATOM 0 HB THR A 53 3.361 -5.925 -2.616 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.195 -7.267 -0.717 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.411 -6.594 -1.395 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.569 -4.950 -2.060 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.236 -5.181 -0.327 1.00 0.12 H new ATOM 810 N VAL A 54 4.512 -2.353 -2.292 1.00 0.09 N ATOM 811 CA VAL A 54 5.167 -1.489 -3.323 1.00 0.10 C ATOM 812 C VAL A 54 6.682 -1.609 -3.166 1.00 0.11 C ATOM 813 O VAL A 54 7.213 -1.477 -2.081 1.00 0.11 O ATOM 814 CB VAL A 54 4.719 -0.029 -3.134 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.427 0.599 -1.928 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.048 0.774 -4.397 1.00 0.12 C ATOM 0 H VAL A 54 4.801 -2.168 -1.332 1.00 0.09 H new ATOM 0 HA VAL A 54 4.879 -1.809 -4.324 1.00 0.10 H new ATOM 0 HB VAL A 54 3.644 -0.012 -2.956 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.098 1.631 -1.810 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.182 0.035 -1.028 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.505 0.578 -2.087 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.731 1.808 -4.264 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.123 0.744 -4.577 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.525 0.341 -5.250 1.00 0.12 H new ATOM 826 N THR A 55 7.375 -1.863 -4.245 1.00 0.12 N ATOM 827 CA THR A 55 8.863 -2.000 -4.178 1.00 0.14 C ATOM 828 C THR A 55 9.506 -0.944 -5.076 1.00 0.14 C ATOM 829 O THR A 55 9.154 -0.799 -6.230 1.00 0.18 O ATOM 830 CB THR A 55 9.258 -3.398 -4.668 1.00 0.18 C ATOM 831 OG1 THR A 55 8.621 -4.374 -3.857 1.00 0.29 O ATOM 832 CG2 THR A 55 10.775 -3.574 -4.567 1.00 0.21 C ATOM 0 H THR A 55 6.974 -1.982 -5.175 1.00 0.12 H new ATOM 0 HA THR A 55 9.204 -1.861 -3.152 1.00 0.14 H new ATOM 0 HB THR A 55 8.949 -3.517 -5.706 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.869 -5.270 -4.167 1.00 0.29 H new ATOM 0 HG21 THR A 55 11.050 -4.569 -4.916 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.270 -2.823 -5.183 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.087 -3.455 -3.529 1.00 0.21 H new ATOM 840 N GLU A 56 10.433 -0.191 -4.550 1.00 0.13 N ATOM 841 CA GLU A 56 11.084 0.872 -5.365 1.00 0.15 C ATOM 842 C GLU A 56 12.240 0.262 -6.161 1.00 0.18 C ATOM 843 O GLU A 56 13.297 0.072 -5.581 1.00 1.12 O ATOM 844 CB GLU A 56 11.623 1.964 -4.433 1.00 0.18 C ATOM 845 CG GLU A 56 11.888 3.240 -5.235 1.00 0.22 C ATOM 846 CD GLU A 56 12.433 4.325 -4.306 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.425 4.109 -3.106 1.00 1.84 O ATOM 848 OE2 GLU A 56 12.846 5.356 -4.813 1.00 1.95 O ATOM 849 OXT GLU A 56 12.048 -0.005 -7.336 1.00 1.10 O ATOM 0 H GLU A 56 10.768 -0.267 -3.589 1.00 0.13 H new ATOM 0 HA GLU A 56 10.358 1.306 -6.053 1.00 0.15 H new ATOM 0 HB2 GLU A 56 10.905 2.165 -3.638 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.542 1.626 -3.954 1.00 0.18 H new ATOM 0 HG2 GLU A 56 12.602 3.038 -6.033 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.968 3.581 -5.709 1.00 0.22 H new