USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 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= -0.568 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.629 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -4.37! C(o=-4.4!,f=-2.7!) USER MOD Single : A 2 THR OG1 : rot -105:sc= 0.846 USER MOD Single : A 3 TYR OH : rot 120:sc= -1.8 USER MOD Single : A 4 LYS NZ :NH3+ 179:sc= 0.00806 (180deg=0.00794) USER MOD Single : A 8 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.036) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 144:sc= 0.657 (180deg=-0.699) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.117 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 -91:sc= -1.28 USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.704 (180deg=-1.48) USER MOD Single : A 31 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0694) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 35 ASN : amide:sc= -1.86! K(o=-1.9!,f=-0.037) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.532 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.056 USER MOD Single : A 50 LYS NZ :NH3+ -153:sc= 0.611 (180deg=0.277) 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 -10.186 -3.279 6.273 1.00 0.23 N ATOM 21 CA THR A 2 -8.866 -2.637 6.543 1.00 0.19 C ATOM 22 C THR A 2 -7.835 -3.169 5.550 1.00 0.15 C ATOM 23 O THR A 2 -7.755 -4.356 5.300 1.00 0.20 O ATOM 24 CB THR A 2 -8.413 -2.965 7.968 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.469 -2.686 8.875 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.192 -2.113 8.324 1.00 0.23 C ATOM 0 HA THR A 2 -8.960 -1.557 6.434 1.00 0.19 H new ATOM 0 HB THR A 2 -8.149 -4.021 8.033 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.275 -1.855 9.357 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.869 -2.346 9.339 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.382 -2.328 7.627 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.454 -1.057 8.260 1.00 0.23 H new ATOM 34 N TYR A 3 -7.036 -2.296 4.994 1.00 0.10 N ATOM 35 CA TYR A 3 -5.983 -2.728 4.022 1.00 0.08 C ATOM 36 C TYR A 3 -4.614 -2.475 4.647 1.00 0.09 C ATOM 37 O TYR A 3 -4.433 -1.536 5.395 1.00 0.18 O ATOM 38 CB TYR A 3 -6.118 -1.920 2.730 1.00 0.08 C ATOM 39 CG TYR A 3 -7.420 -2.277 2.056 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.488 -3.394 1.216 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.561 -1.496 2.277 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.694 -3.729 0.592 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.769 -1.833 1.654 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.836 -2.949 0.812 1.00 0.15 C ATOM 45 OH TYR A 3 -11.026 -3.281 0.198 1.00 0.19 O ATOM 0 H TYR A 3 -7.067 -1.292 5.172 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.097 -3.787 3.791 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.089 -0.853 2.950 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.280 -2.132 2.065 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.608 -3.998 1.049 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.509 -0.635 2.927 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.745 -4.589 -0.059 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.650 -1.231 1.823 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.707 -3.460 0.880 1.00 0.19 H new ATOM 55 N LYS A 4 -3.648 -3.310 4.355 1.00 0.10 N ATOM 56 CA LYS A 4 -2.280 -3.143 4.935 1.00 0.10 C ATOM 57 C LYS A 4 -1.305 -2.788 3.816 1.00 0.10 C ATOM 58 O LYS A 4 -1.390 -3.313 2.725 1.00 0.11 O ATOM 59 CB LYS A 4 -1.845 -4.467 5.569 1.00 0.12 C ATOM 60 CG LYS A 4 -0.484 -4.295 6.249 1.00 0.23 C ATOM 61 CD LYS A 4 -0.062 -5.623 6.879 1.00 0.45 C ATOM 62 CE LYS A 4 1.230 -5.428 7.672 1.00 1.22 C ATOM 63 NZ LYS A 4 1.630 -6.722 8.294 1.00 1.98 N ATOM 0 H LYS A 4 -3.751 -4.111 3.731 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.289 -2.353 5.686 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.587 -4.793 6.298 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.785 -5.243 4.806 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.261 -3.972 5.522 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.542 -3.519 7.012 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.850 -5.993 7.535 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.086 -6.374 6.103 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.022 -5.068 7.015 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.086 -4.671 8.443 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.518 -6.595 8.820 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.884 -7.039 8.946 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 1.767 -7.437 7.551 1.00 1.98 H new ATOM 77 N LEU A 5 -0.364 -1.917 4.082 1.00 0.11 N ATOM 78 CA LEU A 5 0.645 -1.534 3.047 1.00 0.11 C ATOM 79 C LEU A 5 2.036 -1.883 3.567 1.00 0.11 C ATOM 80 O LEU A 5 2.435 -1.459 4.633 1.00 0.12 O ATOM 81 CB LEU A 5 0.554 -0.023 2.767 1.00 0.11 C ATOM 82 CG LEU A 5 1.771 0.458 1.951 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.869 -0.326 0.639 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.610 1.946 1.635 1.00 0.13 C ATOM 0 H LEU A 5 -0.251 -1.450 4.982 1.00 0.11 H new ATOM 0 HA LEU A 5 0.451 -2.075 2.121 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.364 0.196 2.222 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.503 0.523 3.709 1.00 0.11 H new ATOM 0 HG LEU A 5 2.677 0.295 2.534 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.732 0.022 0.071 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.982 -1.388 0.857 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.963 -0.171 0.054 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.468 2.290 1.058 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.699 2.099 1.056 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.548 2.511 2.565 1.00 0.13 H new ATOM 96 N ILE A 6 2.786 -2.632 2.806 1.00 0.11 N ATOM 97 CA ILE A 6 4.171 -2.999 3.220 1.00 0.13 C ATOM 98 C ILE A 6 5.129 -2.180 2.362 1.00 0.10 C ATOM 99 O ILE A 6 5.069 -2.223 1.149 1.00 0.10 O ATOM 100 CB ILE A 6 4.392 -4.491 2.965 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.376 -5.294 3.783 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.811 -4.876 3.386 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.412 -6.764 3.358 1.00 0.33 C ATOM 0 H ILE A 6 2.495 -3.010 1.904 1.00 0.11 H new ATOM 0 HA ILE A 6 4.335 -2.797 4.279 1.00 0.13 H new ATOM 0 HB ILE A 6 4.262 -4.708 1.905 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.602 -5.208 4.846 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.375 -4.888 3.636 1.00 0.30 H new ATOM 0 HG21 ILE A 6 5.969 -5.939 3.204 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.532 -4.298 2.807 1.00 0.36 H new ATOM 0 HG23 ILE A 6 5.946 -4.665 4.447 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.687 -7.330 3.943 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.164 -6.843 2.299 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.410 -7.168 3.528 1.00 0.33 H new ATOM 115 N LEU A 7 5.999 -1.416 2.973 1.00 0.11 N ATOM 116 CA LEU A 7 6.944 -0.573 2.181 1.00 0.12 C ATOM 117 C LEU A 7 8.324 -1.218 2.154 1.00 0.11 C ATOM 118 O LEU A 7 9.001 -1.308 3.158 1.00 0.14 O ATOM 119 CB LEU A 7 7.049 0.806 2.835 1.00 0.16 C ATOM 120 CG LEU A 7 5.712 1.547 2.700 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.751 2.815 3.557 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.444 1.914 1.225 1.00 0.25 C ATOM 0 H LEU A 7 6.095 -1.340 3.986 1.00 0.11 H new ATOM 0 HA LEU A 7 6.573 -0.479 1.160 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.312 0.701 3.887 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.845 1.383 2.363 1.00 0.16 H new ATOM 0 HG LEU A 7 4.907 0.897 3.043 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.803 3.346 3.465 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.915 2.544 4.600 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.562 3.459 3.217 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.492 2.439 1.148 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.244 2.558 0.859 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.407 1.005 0.625 1.00 0.25 H new ATOM 134 N ASN A 8 8.755 -1.639 0.995 1.00 0.10 N ATOM 135 CA ASN A 8 10.104 -2.255 0.846 1.00 0.11 C ATOM 136 C ASN A 8 10.929 -1.322 -0.035 1.00 0.12 C ATOM 137 O ASN A 8 11.266 -1.645 -1.157 1.00 0.14 O ATOM 138 CB ASN A 8 9.961 -3.616 0.162 1.00 0.12 C ATOM 139 CG ASN A 8 11.298 -4.353 0.195 1.00 0.15 C ATOM 140 OD1 ASN A 8 11.832 -4.623 1.252 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.864 -4.694 -0.928 1.00 0.17 N ATOM 0 H ASN A 8 8.218 -1.580 0.130 1.00 0.10 H new ATOM 0 HA ASN A 8 10.584 -2.397 1.815 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.196 -4.208 0.665 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.634 -3.483 -0.869 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.756 -5.188 -0.920 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.415 -4.467 -1.815 1.00 0.17 H new ATOM 148 N GLY A 9 11.260 -0.165 0.467 1.00 0.14 N ATOM 149 CA GLY A 9 12.066 0.796 -0.331 1.00 0.18 C ATOM 150 C GLY A 9 13.539 0.405 -0.277 1.00 0.20 C ATOM 151 O GLY A 9 13.958 -0.358 0.569 1.00 0.24 O ATOM 0 H GLY A 9 11.005 0.156 1.401 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.720 0.804 -1.365 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.934 1.806 0.057 1.00 0.18 H new ATOM 155 N LYS A 10 14.337 0.953 -1.148 1.00 0.24 N ATOM 156 CA LYS A 10 15.790 0.643 -1.109 1.00 0.30 C ATOM 157 C LYS A 10 16.352 1.236 0.183 1.00 0.34 C ATOM 158 O LYS A 10 17.234 0.685 0.811 1.00 0.52 O ATOM 159 CB LYS A 10 16.478 1.270 -2.326 1.00 0.38 C ATOM 160 CG LYS A 10 16.412 2.799 -2.226 1.00 1.13 C ATOM 161 CD LYS A 10 16.686 3.420 -3.599 1.00 1.51 C ATOM 162 CE LYS A 10 18.095 3.047 -4.067 1.00 2.19 C ATOM 163 NZ LYS A 10 18.516 3.978 -5.152 1.00 2.71 N ATOM 0 H LYS A 10 14.047 1.599 -1.882 1.00 0.24 H new ATOM 0 HA LYS A 10 15.962 -0.433 -1.135 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.517 0.944 -2.377 1.00 0.38 H new ATOM 0 HB3 LYS A 10 15.993 0.935 -3.243 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.430 3.107 -1.866 1.00 1.13 H new ATOM 0 HG3 LYS A 10 17.144 3.157 -1.502 1.00 1.13 H new ATOM 0 HD2 LYS A 10 15.949 3.068 -4.321 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.587 4.504 -3.544 1.00 1.51 H new ATOM 0 HE2 LYS A 10 18.794 3.102 -3.233 1.00 2.19 H new ATOM 0 HE3 LYS A 10 18.110 2.019 -4.428 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 19.473 3.727 -5.472 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.853 3.904 -5.950 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 18.516 4.954 -4.792 1.00 2.71 H new ATOM 177 N THR A 11 15.824 2.371 0.574 1.00 0.41 N ATOM 178 CA THR A 11 16.283 3.053 1.825 1.00 0.53 C ATOM 179 C THR A 11 15.101 3.184 2.792 1.00 0.44 C ATOM 180 O THR A 11 15.275 3.303 3.988 1.00 0.49 O ATOM 181 CB THR A 11 16.806 4.447 1.471 1.00 0.71 C ATOM 182 OG1 THR A 11 17.260 5.097 2.650 1.00 0.78 O ATOM 183 CG2 THR A 11 15.685 5.269 0.830 1.00 0.92 C ATOM 0 H THR A 11 15.084 2.861 0.072 1.00 0.41 H new ATOM 0 HA THR A 11 17.076 2.471 2.295 1.00 0.53 H new ATOM 0 HB THR A 11 17.633 4.355 0.767 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.596 5.989 2.423 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.060 6.261 0.579 1.00 0.92 H new ATOM 0 HG22 THR A 11 15.341 4.771 -0.076 1.00 0.92 H new ATOM 0 HG23 THR A 11 14.855 5.361 1.531 1.00 0.92 H new ATOM 191 N LEU A 12 13.896 3.158 2.279 1.00 0.33 N ATOM 192 CA LEU A 12 12.688 3.273 3.155 1.00 0.30 C ATOM 193 C LEU A 12 12.126 1.876 3.426 1.00 0.30 C ATOM 194 O LEU A 12 11.767 1.161 2.512 1.00 0.60 O ATOM 195 CB LEU A 12 11.630 4.121 2.431 1.00 0.35 C ATOM 196 CG LEU A 12 10.354 4.261 3.286 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.645 5.091 4.546 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.263 4.951 2.451 1.00 0.55 C ATOM 0 H LEU A 12 13.695 3.061 1.284 1.00 0.33 H new ATOM 0 HA LEU A 12 12.955 3.744 4.101 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.037 5.109 2.214 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.382 3.661 1.474 1.00 0.35 H new ATOM 0 HG LEU A 12 10.016 3.271 3.592 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.736 5.182 5.140 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.417 4.597 5.137 1.00 0.53 H new ATOM 0 HD13 LEU A 12 10.990 6.084 4.256 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.357 5.054 3.049 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.609 5.938 2.144 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.048 4.351 1.567 1.00 0.55 H new ATOM 210 N LYS A 13 12.034 1.481 4.674 1.00 0.20 N ATOM 211 CA LYS A 13 11.482 0.128 5.001 1.00 0.18 C ATOM 212 C LYS A 13 10.528 0.236 6.193 1.00 0.21 C ATOM 213 O LYS A 13 10.869 0.755 7.239 1.00 0.29 O ATOM 214 CB LYS A 13 12.634 -0.817 5.339 1.00 0.20 C ATOM 215 CG LYS A 13 13.430 -1.104 4.064 1.00 0.28 C ATOM 216 CD LYS A 13 14.588 -2.049 4.381 1.00 0.81 C ATOM 217 CE LYS A 13 15.377 -2.331 3.102 1.00 1.32 C ATOM 218 NZ LYS A 13 15.906 -1.048 2.557 1.00 2.02 N ATOM 0 H LYS A 13 12.318 2.038 5.480 1.00 0.20 H new ATOM 0 HA LYS A 13 10.934 -0.262 4.143 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.280 -0.369 6.094 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.249 -1.746 5.760 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.780 -1.550 3.311 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.812 -0.173 3.645 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.240 -1.604 5.133 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.208 -2.981 4.800 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.198 -3.017 3.311 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.737 -2.816 2.365 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.845 -1.209 2.140 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.259 -0.688 1.826 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.983 -0.350 3.324 1.00 2.02 H new ATOM 232 N GLY A 14 9.337 -0.258 6.034 1.00 0.19 N ATOM 233 CA GLY A 14 8.355 -0.190 7.154 1.00 0.24 C ATOM 234 C GLY A 14 6.975 -0.634 6.673 1.00 0.20 C ATOM 235 O GLY A 14 6.821 -1.169 5.593 1.00 0.19 O ATOM 0 H GLY A 14 8.998 -0.705 5.182 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.684 -0.827 7.975 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.303 0.828 7.541 1.00 0.24 H new ATOM 239 N GLU A 15 5.967 -0.406 7.473 1.00 0.19 N ATOM 240 CA GLU A 15 4.587 -0.800 7.073 1.00 0.18 C ATOM 241 C GLU A 15 3.575 0.165 7.696 1.00 0.18 C ATOM 242 O GLU A 15 3.854 0.839 8.667 1.00 0.24 O ATOM 243 CB GLU A 15 4.299 -2.228 7.555 1.00 0.23 C ATOM 244 CG GLU A 15 4.415 -2.301 9.082 1.00 0.43 C ATOM 245 CD GLU A 15 4.124 -3.730 9.545 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.535 -4.472 8.776 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.491 -4.056 10.662 1.00 1.68 O ATOM 0 H GLU A 15 6.042 0.037 8.389 1.00 0.19 H new ATOM 0 HA GLU A 15 4.502 -0.761 5.987 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.299 -2.531 7.243 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.001 -2.924 7.095 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.415 -2.001 9.397 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.714 -1.607 9.545 1.00 0.43 H new ATOM 254 N THR A 16 2.401 0.226 7.137 1.00 0.16 N ATOM 255 CA THR A 16 1.348 1.134 7.676 1.00 0.17 C ATOM 256 C THR A 16 -0.021 0.544 7.351 1.00 0.16 C ATOM 257 O THR A 16 -0.134 -0.376 6.565 1.00 0.25 O ATOM 258 CB THR A 16 1.485 2.522 7.041 1.00 0.18 C ATOM 259 OG1 THR A 16 0.491 3.385 7.577 1.00 0.34 O ATOM 260 CG2 THR A 16 1.309 2.416 5.528 1.00 0.30 C ATOM 0 H THR A 16 2.121 -0.319 6.321 1.00 0.16 H new ATOM 0 HA THR A 16 1.459 1.232 8.756 1.00 0.17 H new ATOM 0 HB THR A 16 2.474 2.925 7.259 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.578 4.274 7.174 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.407 3.405 5.080 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.073 1.755 5.118 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.322 2.013 5.304 1.00 0.30 H new ATOM 268 N THR A 17 -1.065 1.054 7.952 1.00 0.15 N ATOM 269 CA THR A 17 -2.433 0.517 7.687 1.00 0.14 C ATOM 270 C THR A 17 -3.414 1.678 7.561 1.00 0.15 C ATOM 271 O THR A 17 -3.162 2.775 8.020 1.00 0.21 O ATOM 272 CB THR A 17 -2.859 -0.375 8.856 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.180 0.438 9.975 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.714 -1.317 9.225 1.00 0.20 C ATOM 0 H THR A 17 -1.028 1.825 8.619 1.00 0.15 H new ATOM 0 HA THR A 17 -2.427 -0.062 6.763 1.00 0.14 H new ATOM 0 HB THR A 17 -3.731 -0.961 8.567 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.455 -0.131 10.724 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.019 -1.951 10.057 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.464 -1.940 8.366 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.841 -0.732 9.515 1.00 0.20 H new ATOM 282 N THR A 18 -4.532 1.442 6.944 1.00 0.13 N ATOM 283 CA THR A 18 -5.541 2.523 6.785 1.00 0.16 C ATOM 284 C THR A 18 -6.921 1.886 6.625 1.00 0.14 C ATOM 285 O THR A 18 -7.038 0.728 6.276 1.00 0.12 O ATOM 286 CB THR A 18 -5.195 3.371 5.545 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.897 4.604 5.611 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.586 2.632 4.257 1.00 0.18 C ATOM 0 H THR A 18 -4.794 0.543 6.540 1.00 0.13 H new ATOM 0 HA THR A 18 -5.541 3.171 7.661 1.00 0.16 H new ATOM 0 HB THR A 18 -4.120 3.551 5.532 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.679 5.147 4.825 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.334 3.247 3.393 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.044 1.688 4.201 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.658 2.435 4.261 1.00 0.18 H new ATOM 296 N GLU A 19 -7.966 2.630 6.870 1.00 0.17 N ATOM 297 CA GLU A 19 -9.344 2.075 6.727 1.00 0.19 C ATOM 298 C GLU A 19 -9.934 2.575 5.412 1.00 0.20 C ATOM 299 O GLU A 19 -9.853 3.745 5.092 1.00 0.28 O ATOM 300 CB GLU A 19 -10.206 2.561 7.892 1.00 0.27 C ATOM 301 CG GLU A 19 -9.674 1.969 9.200 1.00 1.13 C ATOM 302 CD GLU A 19 -9.915 0.458 9.212 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.702 -0.005 8.402 1.00 2.22 O ATOM 304 OE2 GLU A 19 -9.307 -0.211 10.031 1.00 2.16 O ATOM 0 H GLU A 19 -7.924 3.605 7.165 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.315 0.985 6.731 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.191 3.650 7.940 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.243 2.263 7.740 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -8.609 2.179 9.300 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -10.172 2.434 10.051 1.00 1.13 H new ATOM 311 N ALA A 20 -10.519 1.703 4.637 1.00 0.20 N ATOM 312 CA ALA A 20 -11.103 2.139 3.336 1.00 0.24 C ATOM 313 C ALA A 20 -12.302 1.252 2.992 1.00 0.28 C ATOM 314 O ALA A 20 -12.324 0.073 3.286 1.00 0.39 O ATOM 315 CB ALA A 20 -10.031 2.028 2.244 1.00 0.25 C ATOM 0 H ALA A 20 -10.618 0.710 4.847 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.439 3.173 3.406 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.450 2.345 1.289 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.185 2.666 2.499 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.695 0.994 2.167 1.00 0.25 H new ATOM 321 N VAL A 21 -13.305 1.821 2.384 1.00 0.27 N ATOM 322 CA VAL A 21 -14.517 1.029 2.030 1.00 0.33 C ATOM 323 C VAL A 21 -14.154 -0.093 1.057 1.00 0.29 C ATOM 324 O VAL A 21 -14.787 -1.128 1.032 1.00 0.38 O ATOM 325 CB VAL A 21 -15.554 1.945 1.378 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.018 2.992 2.388 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.928 2.644 0.169 1.00 0.55 C ATOM 0 H VAL A 21 -13.338 2.805 2.116 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.928 0.592 2.940 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.409 1.352 1.053 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.757 3.644 1.922 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.464 2.494 3.249 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.164 3.586 2.715 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.666 3.297 -0.296 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.073 3.237 0.494 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.598 1.897 -0.553 1.00 0.55 H new ATOM 337 N ASP A 22 -13.152 0.100 0.243 1.00 0.23 N ATOM 338 CA ASP A 22 -12.786 -0.971 -0.729 1.00 0.24 C ATOM 339 C ASP A 22 -11.333 -0.803 -1.177 1.00 0.20 C ATOM 340 O ASP A 22 -10.658 0.141 -0.811 1.00 0.26 O ATOM 341 CB ASP A 22 -13.712 -0.883 -1.945 1.00 0.27 C ATOM 342 CG ASP A 22 -13.423 0.407 -2.717 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.678 1.225 -2.205 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.957 0.556 -3.803 1.00 0.98 O ATOM 0 H ASP A 22 -12.577 0.942 0.208 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.896 -1.944 -0.250 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.563 -1.747 -2.592 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.753 -0.901 -1.624 1.00 0.27 H new ATOM 349 N ALA A 23 -10.849 -1.723 -1.963 1.00 0.19 N ATOM 350 CA ALA A 23 -9.442 -1.642 -2.440 1.00 0.18 C ATOM 351 C ALA A 23 -9.283 -0.467 -3.405 1.00 0.19 C ATOM 352 O ALA A 23 -8.273 0.209 -3.408 1.00 0.26 O ATOM 353 CB ALA A 23 -9.082 -2.942 -3.162 1.00 0.23 C ATOM 0 H ALA A 23 -11.372 -2.533 -2.297 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.781 -1.494 -1.586 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.052 -2.889 -3.514 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.188 -3.781 -2.475 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.749 -3.083 -4.012 1.00 0.23 H new ATOM 359 N ALA A 24 -10.261 -0.217 -4.236 1.00 0.22 N ATOM 360 CA ALA A 24 -10.152 0.906 -5.207 1.00 0.24 C ATOM 361 C ALA A 24 -9.796 2.198 -4.474 1.00 0.22 C ATOM 362 O ALA A 24 -9.027 2.999 -4.967 1.00 0.27 O ATOM 363 CB ALA A 24 -11.487 1.085 -5.933 1.00 0.29 C ATOM 0 H ALA A 24 -11.132 -0.745 -4.282 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.369 0.677 -5.930 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.407 1.907 -6.644 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.737 0.168 -6.466 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.269 1.308 -5.207 1.00 0.29 H new ATOM 369 N THR A 25 -10.322 2.414 -3.292 1.00 0.20 N ATOM 370 CA THR A 25 -9.994 3.644 -2.524 1.00 0.21 C ATOM 371 C THR A 25 -8.581 3.537 -1.953 1.00 0.17 C ATOM 372 O THR A 25 -7.863 4.512 -1.861 1.00 0.23 O ATOM 373 CB THR A 25 -11.011 3.827 -1.397 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.193 2.590 -0.723 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.345 4.293 -1.988 1.00 0.36 C ATOM 0 H THR A 25 -10.971 1.780 -2.826 1.00 0.20 H new ATOM 0 HA THR A 25 -10.038 4.509 -3.185 1.00 0.21 H new ATOM 0 HB THR A 25 -10.648 4.574 -0.691 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.925 2.093 -1.144 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.072 4.424 -1.187 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.202 5.241 -2.507 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.712 3.546 -2.692 1.00 0.36 H new ATOM 383 N ALA A 26 -8.177 2.355 -1.573 1.00 0.12 N ATOM 384 CA ALA A 26 -6.811 2.177 -1.014 1.00 0.12 C ATOM 385 C ALA A 26 -5.788 2.578 -2.076 1.00 0.13 C ATOM 386 O ALA A 26 -4.775 3.182 -1.786 1.00 0.18 O ATOM 387 CB ALA A 26 -6.623 0.712 -0.621 1.00 0.12 C ATOM 0 H ALA A 26 -8.737 1.504 -1.627 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.674 2.802 -0.132 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.623 0.571 -0.210 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.366 0.438 0.128 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.746 0.081 -1.501 1.00 0.12 H new ATOM 393 N GLU A 27 -6.038 2.226 -3.297 1.00 0.13 N ATOM 394 CA GLU A 27 -5.059 2.574 -4.362 1.00 0.17 C ATOM 395 C GLU A 27 -4.803 4.079 -4.361 1.00 0.18 C ATOM 396 O GLU A 27 -3.673 4.528 -4.386 1.00 0.27 O ATOM 397 CB GLU A 27 -5.625 2.166 -5.724 1.00 0.21 C ATOM 398 CG GLU A 27 -5.655 0.642 -5.836 1.00 0.30 C ATOM 399 CD GLU A 27 -6.223 0.247 -7.200 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.725 1.122 -7.888 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.150 -0.924 -7.536 1.00 1.03 O ATOM 0 H GLU A 27 -6.867 1.718 -3.607 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.124 2.046 -4.173 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.631 2.569 -5.846 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.014 2.587 -6.523 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.650 0.237 -5.717 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.266 0.219 -5.038 1.00 0.30 H new ATOM 408 N LYS A 28 -5.842 4.864 -4.349 1.00 0.17 N ATOM 409 CA LYS A 28 -5.665 6.341 -4.365 1.00 0.21 C ATOM 410 C LYS A 28 -4.988 6.815 -3.073 1.00 0.19 C ATOM 411 O LYS A 28 -4.159 7.702 -3.088 1.00 0.23 O ATOM 412 CB LYS A 28 -7.037 7.002 -4.487 1.00 0.28 C ATOM 413 CG LYS A 28 -7.608 6.723 -5.878 1.00 1.25 C ATOM 414 CD LYS A 28 -9.065 7.195 -5.947 1.00 1.32 C ATOM 415 CE LYS A 28 -9.143 8.704 -5.695 1.00 1.98 C ATOM 416 NZ LYS A 28 -8.011 9.389 -6.380 1.00 2.67 N ATOM 0 H LYS A 28 -6.811 4.545 -4.329 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.035 6.616 -5.211 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.709 6.616 -3.721 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.952 8.076 -4.325 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.014 7.236 -6.634 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.551 5.657 -6.097 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.486 6.960 -6.925 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.663 6.664 -5.207 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.092 9.095 -6.062 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.108 8.906 -4.624 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -8.244 10.393 -6.516 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -7.153 9.309 -5.798 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -7.844 8.944 -7.305 1.00 2.67 H new ATOM 430 N VAL A 29 -5.353 6.250 -1.953 1.00 0.18 N ATOM 431 CA VAL A 29 -4.750 6.693 -0.662 1.00 0.18 C ATOM 432 C VAL A 29 -3.272 6.291 -0.589 1.00 0.15 C ATOM 433 O VAL A 29 -2.413 7.108 -0.323 1.00 0.18 O ATOM 434 CB VAL A 29 -5.514 6.038 0.493 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.809 6.336 1.820 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.938 6.593 0.538 1.00 0.23 C ATOM 0 H VAL A 29 -6.042 5.502 -1.876 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.817 7.779 -0.592 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.544 4.960 0.338 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.358 5.867 2.637 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.794 5.939 1.790 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.773 7.414 1.979 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.484 6.128 1.359 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.903 7.672 0.690 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.443 6.375 -0.403 1.00 0.23 H new ATOM 446 N PHE A 30 -2.970 5.042 -0.801 1.00 0.10 N ATOM 447 CA PHE A 30 -1.545 4.609 -0.714 1.00 0.09 C ATOM 448 C PHE A 30 -0.722 5.238 -1.839 1.00 0.10 C ATOM 449 O PHE A 30 0.407 5.639 -1.634 1.00 0.15 O ATOM 450 CB PHE A 30 -1.434 3.080 -0.805 1.00 0.10 C ATOM 451 CG PHE A 30 -1.975 2.416 0.455 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.468 2.753 1.725 1.00 0.09 C ATOM 453 CD2 PHE A 30 -2.980 1.443 0.349 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.966 2.121 2.870 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.475 0.814 1.499 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.968 1.153 2.758 1.00 0.10 C ATOM 0 H PHE A 30 -3.639 4.307 -1.029 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.156 4.941 0.249 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -1.987 2.723 -1.674 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.392 2.796 -0.951 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.694 3.500 1.815 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.373 1.178 -0.621 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.575 2.382 3.842 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.249 0.066 1.413 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.351 0.667 3.643 1.00 0.10 H new ATOM 466 N LYS A 31 -1.258 5.333 -3.023 1.00 0.10 N ATOM 467 CA LYS A 31 -0.470 5.940 -4.129 1.00 0.12 C ATOM 468 C LYS A 31 -0.117 7.380 -3.751 1.00 0.13 C ATOM 469 O LYS A 31 0.991 7.832 -3.955 1.00 0.16 O ATOM 470 CB LYS A 31 -1.295 5.915 -5.422 1.00 0.13 C ATOM 471 CG LYS A 31 -0.509 6.537 -6.589 1.00 0.21 C ATOM 472 CD LYS A 31 0.736 5.694 -6.899 1.00 0.67 C ATOM 473 CE LYS A 31 1.230 5.993 -8.318 1.00 1.32 C ATOM 474 NZ LYS A 31 0.376 5.270 -9.303 1.00 2.07 N ATOM 0 H LYS A 31 -2.197 5.020 -3.271 1.00 0.10 H new ATOM 0 HA LYS A 31 0.447 5.374 -4.291 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.564 4.887 -5.666 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.227 6.461 -5.274 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -1.144 6.599 -7.473 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -0.214 7.555 -6.336 1.00 0.21 H new ATOM 0 HD2 LYS A 31 1.523 5.913 -6.177 1.00 0.67 H new ATOM 0 HD3 LYS A 31 0.501 4.634 -6.802 1.00 0.67 H new ATOM 0 HE2 LYS A 31 1.195 7.066 -8.508 1.00 1.32 H new ATOM 0 HE3 LYS A 31 2.270 5.684 -8.426 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.967 4.918 -10.083 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -0.092 4.469 -8.834 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.344 5.919 -9.681 1.00 2.07 H new ATOM 488 N GLN A 32 -1.052 8.103 -3.188 1.00 0.13 N ATOM 489 CA GLN A 32 -0.769 9.508 -2.786 1.00 0.16 C ATOM 490 C GLN A 32 0.238 9.502 -1.637 1.00 0.16 C ATOM 491 O GLN A 32 1.174 10.273 -1.611 1.00 0.19 O ATOM 492 CB GLN A 32 -2.072 10.171 -2.327 1.00 0.19 C ATOM 493 CG GLN A 32 -1.806 11.620 -1.908 1.00 0.28 C ATOM 494 CD GLN A 32 -3.118 12.268 -1.460 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.899 11.660 -0.755 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.393 13.485 -1.841 1.00 1.77 N ATOM 0 H GLN A 32 -1.998 7.778 -2.991 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.358 10.064 -3.629 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.805 10.146 -3.133 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.497 9.615 -1.492 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.078 11.648 -1.097 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.377 12.178 -2.740 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.737 13.995 -2.433 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.264 13.927 -1.547 1.00 1.77 H new ATOM 505 N TYR A 33 0.047 8.629 -0.686 1.00 0.14 N ATOM 506 CA TYR A 33 0.986 8.564 0.465 1.00 0.15 C ATOM 507 C TYR A 33 2.390 8.253 -0.046 1.00 0.16 C ATOM 508 O TYR A 33 3.360 8.863 0.356 1.00 0.19 O ATOM 509 CB TYR A 33 0.537 7.463 1.426 1.00 0.17 C ATOM 510 CG TYR A 33 1.491 7.399 2.592 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.255 8.175 3.732 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.614 6.566 2.530 1.00 0.22 C ATOM 513 CE1 TYR A 33 2.143 8.117 4.812 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.502 6.510 3.610 1.00 0.25 C ATOM 515 CZ TYR A 33 3.266 7.286 4.753 1.00 0.26 C ATOM 516 OH TYR A 33 4.142 7.229 5.817 1.00 0.30 O ATOM 0 H TYR A 33 -0.721 7.958 -0.658 1.00 0.14 H new ATOM 0 HA TYR A 33 0.992 9.521 0.987 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.474 7.663 1.780 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.510 6.503 0.910 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.389 8.818 3.778 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.795 5.967 1.650 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.961 8.715 5.693 1.00 0.24 H new ATOM 0 HE2 TYR A 33 4.370 5.869 3.563 1.00 0.25 H new ATOM 0 HH TYR A 33 4.867 6.602 5.611 1.00 0.30 H new ATOM 526 N ALA A 34 2.504 7.313 -0.937 1.00 0.15 N ATOM 527 CA ALA A 34 3.841 6.967 -1.484 1.00 0.18 C ATOM 528 C ALA A 34 4.432 8.191 -2.179 1.00 0.20 C ATOM 529 O ALA A 34 5.592 8.516 -2.015 1.00 0.25 O ATOM 530 CB ALA A 34 3.694 5.839 -2.495 1.00 0.20 C ATOM 0 H ALA A 34 1.727 6.768 -1.311 1.00 0.15 H new ATOM 0 HA ALA A 34 4.498 6.651 -0.674 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.673 5.582 -2.899 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.263 4.966 -2.006 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.040 6.160 -3.306 1.00 0.20 H new ATOM 536 N ASN A 35 3.640 8.872 -2.961 1.00 0.20 N ATOM 537 CA ASN A 35 4.152 10.073 -3.671 1.00 0.25 C ATOM 538 C ASN A 35 4.590 11.113 -2.642 1.00 0.26 C ATOM 539 O ASN A 35 5.620 11.743 -2.783 1.00 0.33 O ATOM 540 CB ASN A 35 3.047 10.648 -4.557 1.00 0.29 C ATOM 541 CG ASN A 35 2.790 9.698 -5.728 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.877 9.904 -6.504 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.554 8.650 -5.886 1.00 1.23 N ATOM 0 H ASN A 35 2.661 8.647 -3.138 1.00 0.20 H new ATOM 0 HA ASN A 35 5.004 9.801 -4.295 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.134 10.784 -3.977 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.338 11.631 -4.928 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.384 8.007 -6.659 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.321 8.475 -5.236 1.00 1.23 H new ATOM 550 N ASP A 36 3.820 11.302 -1.603 1.00 0.26 N ATOM 551 CA ASP A 36 4.192 12.300 -0.565 1.00 0.30 C ATOM 552 C ASP A 36 5.527 11.902 0.063 1.00 0.32 C ATOM 553 O ASP A 36 6.262 12.731 0.561 1.00 0.45 O ATOM 554 CB ASP A 36 3.112 12.326 0.520 1.00 0.38 C ATOM 555 CG ASP A 36 1.830 12.939 -0.043 1.00 0.58 C ATOM 556 OD1 ASP A 36 1.931 13.916 -0.768 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.767 12.423 0.261 1.00 1.29 O ATOM 0 H ASP A 36 2.946 10.805 -1.431 1.00 0.26 H new ATOM 0 HA ASP A 36 4.280 13.287 -1.020 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.917 11.315 0.876 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.457 12.905 1.377 1.00 0.38 H new ATOM 562 N ASN A 37 5.843 10.632 0.051 1.00 0.33 N ATOM 563 CA ASN A 37 7.125 10.163 0.654 1.00 0.40 C ATOM 564 C ASN A 37 8.186 9.994 -0.436 1.00 0.42 C ATOM 565 O ASN A 37 9.261 9.483 -0.189 1.00 0.59 O ATOM 566 CB ASN A 37 6.893 8.818 1.347 1.00 0.43 C ATOM 567 CG ASN A 37 6.048 9.027 2.608 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.663 8.076 3.258 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.741 10.239 2.982 1.00 0.59 N ATOM 0 H ASN A 37 5.264 9.896 -0.353 1.00 0.33 H new ATOM 0 HA ASN A 37 7.472 10.900 1.379 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.388 8.131 0.669 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.848 8.363 1.609 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.178 10.387 3.820 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.064 11.038 2.437 1.00 0.59 H new ATOM 576 N GLY A 38 7.911 10.433 -1.635 1.00 0.32 N ATOM 577 CA GLY A 38 8.925 10.309 -2.723 1.00 0.38 C ATOM 578 C GLY A 38 9.201 8.837 -3.031 1.00 0.39 C ATOM 579 O GLY A 38 10.298 8.475 -3.407 1.00 0.72 O ATOM 0 H GLY A 38 7.031 10.871 -1.908 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.568 10.814 -3.621 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.849 10.804 -2.425 1.00 0.38 H new ATOM 583 N VAL A 39 8.220 7.982 -2.878 1.00 0.24 N ATOM 584 CA VAL A 39 8.425 6.526 -3.164 1.00 0.22 C ATOM 585 C VAL A 39 7.717 6.151 -4.465 1.00 0.25 C ATOM 586 O VAL A 39 6.542 6.404 -4.643 1.00 0.40 O ATOM 587 CB VAL A 39 7.838 5.697 -2.019 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.949 4.205 -2.352 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.614 5.988 -0.730 1.00 0.32 C ATOM 0 H VAL A 39 7.281 8.230 -2.566 1.00 0.24 H new ATOM 0 HA VAL A 39 9.492 6.325 -3.259 1.00 0.22 H new ATOM 0 HB VAL A 39 6.789 5.961 -1.884 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.530 3.618 -1.535 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.399 3.995 -3.269 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.997 3.940 -2.489 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.197 5.398 0.087 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.663 5.725 -0.869 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.535 7.048 -0.489 1.00 0.32 H new ATOM 599 N ASP A 40 8.425 5.529 -5.373 1.00 0.27 N ATOM 600 CA ASP A 40 7.817 5.103 -6.668 1.00 0.29 C ATOM 601 C ASP A 40 8.328 3.697 -6.980 1.00 0.26 C ATOM 602 O ASP A 40 9.455 3.365 -6.679 1.00 0.36 O ATOM 603 CB ASP A 40 8.249 6.062 -7.779 1.00 0.39 C ATOM 604 CG ASP A 40 7.596 7.428 -7.561 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.617 7.487 -6.834 1.00 1.33 O ATOM 606 OD2 ASP A 40 8.088 8.394 -8.121 1.00 1.21 O ATOM 0 H ASP A 40 9.412 5.295 -5.269 1.00 0.27 H new ATOM 0 HA ASP A 40 6.729 5.111 -6.601 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.334 6.163 -7.784 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.962 5.661 -8.751 1.00 0.39 H new ATOM 611 N GLY A 41 7.525 2.866 -7.581 1.00 0.20 N ATOM 612 CA GLY A 41 8.013 1.494 -7.895 1.00 0.22 C ATOM 613 C GLY A 41 6.889 0.657 -8.503 1.00 0.18 C ATOM 614 O GLY A 41 5.940 1.174 -9.057 1.00 0.26 O ATOM 0 H GLY A 41 6.567 3.071 -7.865 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.851 1.549 -8.590 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.382 1.015 -6.988 1.00 0.22 H new ATOM 618 N GLU A 42 6.994 -0.640 -8.389 1.00 0.13 N ATOM 619 CA GLU A 42 5.940 -1.535 -8.939 1.00 0.15 C ATOM 620 C GLU A 42 4.901 -1.786 -7.853 1.00 0.14 C ATOM 621 O GLU A 42 5.234 -2.109 -6.730 1.00 0.18 O ATOM 622 CB GLU A 42 6.568 -2.865 -9.349 1.00 0.21 C ATOM 623 CG GLU A 42 7.572 -2.632 -10.480 1.00 0.31 C ATOM 624 CD GLU A 42 6.827 -2.185 -11.738 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.980 -2.934 -12.198 1.00 1.98 O ATOM 626 OE2 GLU A 42 7.119 -1.105 -12.223 1.00 2.07 O ATOM 0 H GLU A 42 7.771 -1.119 -7.935 1.00 0.13 H new ATOM 0 HA GLU A 42 5.473 -1.071 -9.808 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.067 -3.322 -8.494 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.793 -3.559 -9.674 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.298 -1.874 -10.186 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.129 -3.547 -10.680 1.00 0.31 H new ATOM 633 N TRP A 43 3.644 -1.631 -8.168 1.00 0.13 N ATOM 634 CA TRP A 43 2.574 -1.847 -7.149 1.00 0.11 C ATOM 635 C TRP A 43 1.926 -3.211 -7.336 1.00 0.11 C ATOM 636 O TRP A 43 1.611 -3.621 -8.436 1.00 0.13 O ATOM 637 CB TRP A 43 1.509 -0.762 -7.310 1.00 0.12 C ATOM 638 CG TRP A 43 2.042 0.521 -6.779 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.834 1.375 -7.462 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.846 1.098 -5.460 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.133 2.449 -6.644 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.546 2.322 -5.401 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.134 0.682 -4.322 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.541 3.107 -4.253 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.126 1.470 -3.161 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.829 2.682 -3.126 1.00 0.12 C ATOM 0 H TRP A 43 3.309 -1.362 -9.093 1.00 0.13 H new ATOM 0 HA TRP A 43 3.017 -1.801 -6.154 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.239 -0.652 -8.360 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.601 -1.043 -6.776 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.177 1.242 -8.477 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.716 3.238 -6.924 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.589 -0.250 -4.341 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.084 4.040 -4.232 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.576 1.141 -2.291 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.821 3.287 -2.231 1.00 0.12 H new ATOM 657 N THR A 44 1.704 -3.905 -6.254 1.00 0.10 N ATOM 658 CA THR A 44 1.046 -5.243 -6.320 1.00 0.10 C ATOM 659 C THR A 44 -0.031 -5.287 -5.237 1.00 0.11 C ATOM 660 O THR A 44 0.090 -4.646 -4.211 1.00 0.22 O ATOM 661 CB THR A 44 2.084 -6.339 -6.065 1.00 0.12 C ATOM 662 OG1 THR A 44 2.697 -6.122 -4.804 1.00 0.22 O ATOM 663 CG2 THR A 44 3.146 -6.306 -7.165 1.00 0.22 C ATOM 0 H THR A 44 1.954 -3.599 -5.314 1.00 0.10 H new ATOM 0 HA THR A 44 0.603 -5.405 -7.303 1.00 0.10 H new ATOM 0 HB THR A 44 1.594 -7.313 -6.068 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.361 -6.823 -4.638 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.884 -7.087 -6.982 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.673 -6.474 -8.133 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.639 -5.334 -7.166 1.00 0.22 H new ATOM 671 N TYR A 45 -1.097 -6.011 -5.466 1.00 0.09 N ATOM 672 CA TYR A 45 -2.204 -6.071 -4.460 1.00 0.09 C ATOM 673 C TYR A 45 -2.651 -7.517 -4.253 1.00 0.10 C ATOM 674 O TYR A 45 -2.862 -8.258 -5.193 1.00 0.10 O ATOM 675 CB TYR A 45 -3.384 -5.233 -4.973 1.00 0.10 C ATOM 676 CG TYR A 45 -4.603 -5.462 -4.105 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.648 -4.932 -2.811 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.685 -6.207 -4.593 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.773 -5.144 -2.007 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.810 -6.418 -3.788 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.855 -5.886 -2.495 1.00 0.11 C ATOM 682 OH TYR A 45 -7.963 -6.094 -1.701 1.00 0.12 O ATOM 0 H TYR A 45 -1.250 -6.565 -6.308 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.852 -5.676 -3.507 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.118 -4.176 -4.968 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.608 -5.501 -6.006 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.814 -4.359 -2.433 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.651 -6.619 -5.591 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.807 -4.735 -1.008 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.644 -6.992 -4.165 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.622 -6.628 -2.192 1.00 0.12 H new ATOM 692 N ASP A 46 -2.817 -7.911 -3.014 1.00 0.10 N ATOM 693 CA ASP A 46 -3.276 -9.298 -2.702 1.00 0.12 C ATOM 694 C ASP A 46 -4.687 -9.218 -2.122 1.00 0.13 C ATOM 695 O ASP A 46 -4.887 -8.777 -1.008 1.00 0.19 O ATOM 696 CB ASP A 46 -2.337 -9.921 -1.666 1.00 0.13 C ATOM 697 CG ASP A 46 -2.767 -11.363 -1.388 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.899 -11.693 -1.703 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.959 -12.110 -0.863 1.00 0.21 O ATOM 0 H ASP A 46 -2.652 -7.323 -2.197 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.273 -9.909 -3.605 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.310 -9.901 -2.032 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.359 -9.340 -0.744 1.00 0.13 H new ATOM 704 N ASP A 47 -5.671 -9.636 -2.870 1.00 0.17 N ATOM 705 CA ASP A 47 -7.073 -9.584 -2.369 1.00 0.20 C ATOM 706 C ASP A 47 -7.248 -10.568 -1.211 1.00 0.22 C ATOM 707 O ASP A 47 -8.059 -10.368 -0.329 1.00 0.31 O ATOM 708 CB ASP A 47 -8.032 -9.951 -3.503 1.00 0.26 C ATOM 709 CG ASP A 47 -9.468 -9.660 -3.069 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.695 -9.541 -1.877 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.320 -9.563 -3.938 1.00 1.14 O ATOM 0 H ASP A 47 -5.563 -10.013 -3.812 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.292 -8.576 -2.017 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.789 -9.380 -4.399 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.924 -11.005 -3.758 1.00 0.26 H new ATOM 716 N ALA A 48 -6.500 -11.637 -1.216 1.00 0.21 N ATOM 717 CA ALA A 48 -6.624 -12.647 -0.127 1.00 0.23 C ATOM 718 C ALA A 48 -6.174 -12.047 1.208 1.00 0.22 C ATOM 719 O ALA A 48 -6.769 -12.294 2.239 1.00 0.30 O ATOM 720 CB ALA A 48 -5.746 -13.855 -0.460 1.00 0.29 C ATOM 0 H ALA A 48 -5.805 -11.855 -1.930 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.667 -12.954 -0.043 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.833 -14.597 0.333 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.072 -14.293 -1.404 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.707 -13.537 -0.547 1.00 0.29 H new ATOM 726 N THR A 49 -5.125 -11.266 1.198 1.00 0.19 N ATOM 727 CA THR A 49 -4.621 -10.651 2.469 1.00 0.21 C ATOM 728 C THR A 49 -4.997 -9.170 2.518 1.00 0.18 C ATOM 729 O THR A 49 -4.684 -8.476 3.465 1.00 0.20 O ATOM 730 CB THR A 49 -3.095 -10.783 2.521 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.516 -9.953 1.525 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.698 -12.237 2.268 1.00 0.42 C ATOM 0 H THR A 49 -4.592 -11.025 0.363 1.00 0.19 H new ATOM 0 HA THR A 49 -5.071 -11.165 3.319 1.00 0.21 H new ATOM 0 HB THR A 49 -2.737 -10.477 3.504 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.540 -10.035 1.558 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.613 -12.330 2.305 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.143 -12.874 3.032 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.055 -12.546 1.286 1.00 0.42 H new ATOM 740 N LYS A 50 -5.664 -8.673 1.510 1.00 0.15 N ATOM 741 CA LYS A 50 -6.048 -7.231 1.520 1.00 0.14 C ATOM 742 C LYS A 50 -4.802 -6.408 1.848 1.00 0.13 C ATOM 743 O LYS A 50 -4.849 -5.461 2.609 1.00 0.16 O ATOM 744 CB LYS A 50 -7.119 -6.990 2.592 1.00 0.18 C ATOM 745 CG LYS A 50 -8.314 -7.933 2.376 1.00 0.29 C ATOM 746 CD LYS A 50 -9.164 -7.457 1.192 1.00 0.81 C ATOM 747 CE LYS A 50 -10.412 -8.334 1.081 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.245 -7.864 -0.061 1.00 2.16 N ATOM 0 H LYS A 50 -5.958 -9.198 0.686 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.449 -6.941 0.549 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.694 -7.152 3.583 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.454 -5.953 2.554 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -7.957 -8.946 2.191 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.924 -7.970 3.278 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.449 -6.414 1.330 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.585 -7.509 0.270 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.126 -9.375 0.933 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.985 -8.289 2.007 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.241 -8.106 0.113 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.151 -6.833 -0.158 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.925 -8.325 -0.937 1.00 2.16 H new ATOM 762 N THR A 51 -3.681 -6.801 1.298 1.00 0.11 N ATOM 763 CA THR A 51 -2.394 -6.090 1.583 1.00 0.11 C ATOM 764 C THR A 51 -1.789 -5.528 0.294 1.00 0.09 C ATOM 765 O THR A 51 -1.658 -6.218 -0.697 1.00 0.09 O ATOM 766 CB THR A 51 -1.408 -7.085 2.204 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.963 -7.614 3.401 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.092 -6.376 2.527 1.00 0.23 C ATOM 0 H THR A 51 -3.600 -7.591 0.658 1.00 0.11 H new ATOM 0 HA THR A 51 -2.590 -5.264 2.267 1.00 0.11 H new ATOM 0 HB THR A 51 -1.219 -7.893 1.497 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.856 -7.974 3.217 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.606 -7.088 2.968 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.336 -5.968 1.611 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.279 -5.566 3.232 1.00 0.23 H new ATOM 776 N PHE A 52 -1.386 -4.284 0.317 1.00 0.07 N ATOM 777 CA PHE A 52 -0.743 -3.665 -0.883 1.00 0.07 C ATOM 778 C PHE A 52 0.767 -3.699 -0.663 1.00 0.07 C ATOM 779 O PHE A 52 1.231 -3.462 0.432 1.00 0.09 O ATOM 780 CB PHE A 52 -1.172 -2.198 -1.007 1.00 0.07 C ATOM 781 CG PHE A 52 -2.581 -2.089 -1.533 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.805 -2.012 -2.913 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.661 -2.044 -0.644 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.107 -1.887 -3.405 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.966 -1.922 -1.137 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.189 -1.843 -2.516 1.00 0.09 C ATOM 0 H PHE A 52 -1.475 -3.664 1.122 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.034 -4.206 -1.783 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.105 -1.712 -0.033 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.489 -1.671 -1.674 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.971 -2.049 -3.598 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.488 -2.103 0.420 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.279 -1.824 -4.469 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.801 -1.889 -0.452 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.196 -1.748 -2.895 1.00 0.09 H new ATOM 796 N THR A 53 1.551 -3.986 -1.673 1.00 0.07 N ATOM 797 CA THR A 53 3.036 -4.020 -1.490 1.00 0.08 C ATOM 798 C THR A 53 3.685 -3.192 -2.597 1.00 0.09 C ATOM 799 O THR A 53 3.379 -3.353 -3.762 1.00 0.13 O ATOM 800 CB THR A 53 3.527 -5.466 -1.585 1.00 0.10 C ATOM 801 OG1 THR A 53 2.932 -6.234 -0.549 1.00 0.14 O ATOM 802 CG2 THR A 53 5.048 -5.502 -1.440 1.00 0.12 C ATOM 0 H THR A 53 1.227 -4.198 -2.617 1.00 0.07 H new ATOM 0 HA THR A 53 3.300 -3.612 -0.514 1.00 0.08 H new ATOM 0 HB THR A 53 3.248 -5.882 -2.553 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.244 -7.161 -0.609 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.396 -6.533 -1.508 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.503 -4.912 -2.236 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.331 -5.087 -0.473 1.00 0.12 H new ATOM 810 N VAL A 54 4.587 -2.315 -2.237 1.00 0.09 N ATOM 811 CA VAL A 54 5.283 -1.468 -3.260 1.00 0.10 C ATOM 812 C VAL A 54 6.794 -1.694 -3.132 1.00 0.11 C ATOM 813 O VAL A 54 7.347 -1.624 -2.051 1.00 0.11 O ATOM 814 CB VAL A 54 4.934 0.014 -3.023 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.745 0.580 -1.850 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.240 0.818 -4.292 1.00 0.12 C ATOM 0 H VAL A 54 4.875 -2.146 -1.273 1.00 0.09 H new ATOM 0 HA VAL A 54 4.961 -1.741 -4.265 1.00 0.10 H new ATOM 0 HB VAL A 54 3.874 0.090 -2.782 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.484 1.627 -1.699 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.519 0.016 -0.945 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.809 0.500 -2.071 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.994 1.867 -4.126 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.299 0.728 -4.533 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.645 0.432 -5.120 1.00 0.12 H new ATOM 826 N THR A 55 7.460 -1.976 -4.225 1.00 0.12 N ATOM 827 CA THR A 55 8.939 -2.227 -4.176 1.00 0.14 C ATOM 828 C THR A 55 9.682 -1.219 -5.057 1.00 0.14 C ATOM 829 O THR A 55 9.371 -1.047 -6.218 1.00 0.18 O ATOM 830 CB THR A 55 9.212 -3.639 -4.700 1.00 0.18 C ATOM 831 OG1 THR A 55 8.535 -4.584 -3.883 1.00 0.29 O ATOM 832 CG2 THR A 55 10.716 -3.918 -4.676 1.00 0.21 C ATOM 0 H THR A 55 7.043 -2.044 -5.154 1.00 0.12 H new ATOM 0 HA THR A 55 9.287 -2.122 -3.148 1.00 0.14 H new ATOM 0 HB THR A 55 8.851 -3.721 -5.725 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.707 -5.489 -4.218 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.905 -4.924 -5.050 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.231 -3.194 -5.307 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.085 -3.835 -3.654 1.00 0.21 H new ATOM 840 N GLU A 56 10.667 -0.552 -4.511 1.00 0.13 N ATOM 841 CA GLU A 56 11.435 0.442 -5.314 1.00 0.15 C ATOM 842 C GLU A 56 12.554 -0.278 -6.069 1.00 0.18 C ATOM 843 O GLU A 56 12.369 -0.549 -7.244 1.00 1.12 O ATOM 844 CB GLU A 56 12.055 1.493 -4.388 1.00 0.18 C ATOM 845 CG GLU A 56 10.957 2.384 -3.804 1.00 0.22 C ATOM 846 CD GLU A 56 11.590 3.469 -2.931 1.00 1.20 C ATOM 847 OE1 GLU A 56 11.998 3.151 -1.827 1.00 1.84 O ATOM 848 OE2 GLU A 56 11.656 4.601 -3.382 1.00 1.95 O ATOM 849 OXT GLU A 56 13.574 -0.549 -5.459 1.00 1.10 O ATOM 0 H GLU A 56 10.971 -0.654 -3.543 1.00 0.13 H new ATOM 0 HA GLU A 56 10.762 0.931 -6.018 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.604 1.003 -3.584 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.772 2.100 -4.941 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.379 2.840 -4.607 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.264 1.785 -3.213 1.00 0.22 H new