USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=16 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= -0.393 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.454 USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.344 USER MOD Single : A 3 TYR OH : rot 130:sc= -0.555 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.132 K(o=-0.13,f=-2.3!) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.33) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.108) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.143 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 -96:sc= -1.44! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1!) 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) USER MOD Single : A 37 ASN : amide:sc= -2.26! X(o=-2.3!,f=-1.8) USER MOD Single : A 44 THR OG1 : rot -51:sc= -0.167 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -9.956 -3.008 6.591 1.00 0.28 N ATOM 21 CA THR A 2 -8.564 -2.527 6.825 1.00 0.25 C ATOM 22 C THR A 2 -7.632 -3.057 5.737 1.00 0.21 C ATOM 23 O THR A 2 -7.574 -4.244 5.480 1.00 0.23 O ATOM 24 CB THR A 2 -8.084 -3.041 8.187 1.00 0.26 C ATOM 25 OG1 THR A 2 -9.091 -2.809 9.161 1.00 0.34 O ATOM 26 CG2 THR A 2 -6.806 -2.305 8.595 1.00 0.28 C ATOM 0 HA THR A 2 -8.553 -1.437 6.804 1.00 0.25 H new ATOM 0 HB THR A 2 -7.880 -4.109 8.117 1.00 0.26 H new ATOM 0 HG1 THR A 2 -9.974 -2.930 8.754 1.00 0.34 H new ATOM 0 HG21 THR A 2 -6.468 -2.673 9.564 1.00 0.28 H new ATOM 0 HG22 THR A 2 -6.031 -2.481 7.849 1.00 0.28 H new ATOM 0 HG23 THR A 2 -7.008 -1.236 8.663 1.00 0.28 H new ATOM 34 N TYR A 3 -6.871 -2.184 5.124 1.00 0.18 N ATOM 35 CA TYR A 3 -5.895 -2.614 4.076 1.00 0.16 C ATOM 36 C TYR A 3 -4.498 -2.358 4.630 1.00 0.16 C ATOM 37 O TYR A 3 -4.284 -1.412 5.363 1.00 0.18 O ATOM 38 CB TYR A 3 -6.096 -1.811 2.791 1.00 0.17 C ATOM 39 CG TYR A 3 -7.422 -2.172 2.169 1.00 0.19 C ATOM 40 CD1 TYR A 3 -7.494 -3.230 1.244 1.00 0.22 C ATOM 41 CD2 TYR A 3 -8.585 -1.456 2.513 1.00 0.24 C ATOM 42 CE1 TYR A 3 -8.728 -3.573 0.661 1.00 0.28 C ATOM 43 CE2 TYR A 3 -9.820 -1.799 1.929 1.00 0.28 C ATOM 44 CZ TYR A 3 -9.891 -2.858 1.003 1.00 0.29 C ATOM 45 OH TYR A 3 -11.101 -3.195 0.430 1.00 0.35 O ATOM 0 H TYR A 3 -6.885 -1.181 5.308 1.00 0.18 H new ATOM 0 HA TYR A 3 -6.037 -3.668 3.836 1.00 0.16 H new ATOM 0 HB2 TYR A 3 -6.064 -0.743 3.009 1.00 0.17 H new ATOM 0 HB3 TYR A 3 -5.287 -2.018 2.091 1.00 0.17 H new ATOM 0 HD1 TYR A 3 -6.602 -3.779 0.981 1.00 0.22 H new ATOM 0 HD2 TYR A 3 -8.530 -0.645 3.224 1.00 0.24 H new ATOM 0 HE1 TYR A 3 -8.783 -4.385 -0.049 1.00 0.28 H new ATOM 0 HE2 TYR A 3 -10.712 -1.250 2.191 1.00 0.28 H new ATOM 0 HH TYR A 3 -11.778 -3.298 1.131 1.00 0.35 H new ATOM 55 N LYS A 4 -3.553 -3.207 4.321 1.00 0.16 N ATOM 56 CA LYS A 4 -2.168 -3.040 4.864 1.00 0.16 C ATOM 57 C LYS A 4 -1.183 -2.766 3.731 1.00 0.15 C ATOM 58 O LYS A 4 -1.266 -3.349 2.668 1.00 0.15 O ATOM 59 CB LYS A 4 -1.779 -4.330 5.580 1.00 0.18 C ATOM 60 CG LYS A 4 -0.429 -4.149 6.265 1.00 0.21 C ATOM 61 CD LYS A 4 -0.074 -5.434 7.015 1.00 0.28 C ATOM 62 CE LYS A 4 1.153 -5.202 7.909 1.00 1.25 C ATOM 63 NZ LYS A 4 1.889 -6.486 8.066 1.00 2.19 N ATOM 0 H LYS A 4 -3.680 -4.015 3.712 1.00 0.16 H new ATOM 0 HA LYS A 4 -2.141 -2.197 5.554 1.00 0.16 H new ATOM 0 HB2 LYS A 4 -2.539 -4.592 6.316 1.00 0.18 H new ATOM 0 HB3 LYS A 4 -1.729 -5.153 4.867 1.00 0.18 H new ATOM 0 HG2 LYS A 4 0.340 -3.919 5.527 1.00 0.21 H new ATOM 0 HG3 LYS A 4 -0.468 -3.308 6.957 1.00 0.21 H new ATOM 0 HD2 LYS A 4 -0.920 -5.755 7.622 1.00 0.28 H new ATOM 0 HD3 LYS A 4 0.131 -6.234 6.304 1.00 0.28 H new ATOM 0 HE2 LYS A 4 1.803 -4.447 7.467 1.00 1.25 H new ATOM 0 HE3 LYS A 4 0.843 -4.825 8.883 1.00 1.25 H new ATOM 0 HZ1 LYS A 4 2.722 -6.337 8.671 1.00 2.19 H new ATOM 0 HZ2 LYS A 4 1.265 -7.193 8.505 1.00 2.19 H new ATOM 0 HZ3 LYS A 4 2.195 -6.827 7.132 1.00 2.19 H new ATOM 77 N LEU A 5 -0.246 -1.873 3.958 1.00 0.14 N ATOM 78 CA LEU A 5 0.769 -1.531 2.912 1.00 0.13 C ATOM 79 C LEU A 5 2.173 -1.835 3.438 1.00 0.12 C ATOM 80 O LEU A 5 2.553 -1.406 4.510 1.00 0.13 O ATOM 81 CB LEU A 5 0.649 -0.033 2.567 1.00 0.13 C ATOM 82 CG LEU A 5 1.824 0.452 1.679 1.00 0.14 C ATOM 83 CD1 LEU A 5 1.809 -0.245 0.285 1.00 0.17 C ATOM 84 CD2 LEU A 5 1.699 1.972 1.503 1.00 0.17 C ATOM 0 H LEU A 5 -0.142 -1.362 4.834 1.00 0.14 H new ATOM 0 HA LEU A 5 0.592 -2.126 2.016 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -0.294 0.146 2.051 1.00 0.13 H new ATOM 0 HB3 LEU A 5 0.625 0.551 3.487 1.00 0.13 H new ATOM 0 HG LEU A 5 2.766 0.197 2.163 1.00 0.14 H new ATOM 0 HD11 LEU A 5 2.646 0.118 -0.312 1.00 0.17 H new ATOM 0 HD12 LEU A 5 1.898 -1.323 0.416 1.00 0.17 H new ATOM 0 HD13 LEU A 5 0.873 -0.017 -0.226 1.00 0.17 H new ATOM 0 HD21 LEU A 5 2.517 2.335 0.881 1.00 0.17 H new ATOM 0 HD22 LEU A 5 0.748 2.206 1.025 1.00 0.17 H new ATOM 0 HD23 LEU A 5 1.743 2.456 2.479 1.00 0.17 H new ATOM 96 N ILE A 6 2.955 -2.548 2.667 1.00 0.13 N ATOM 97 CA ILE A 6 4.358 -2.866 3.076 1.00 0.13 C ATOM 98 C ILE A 6 5.295 -2.032 2.203 1.00 0.12 C ATOM 99 O ILE A 6 5.210 -2.057 0.991 1.00 0.11 O ATOM 100 CB ILE A 6 4.631 -4.356 2.854 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.690 -5.176 3.752 1.00 0.23 C ATOM 102 CG2 ILE A 6 6.091 -4.652 3.213 1.00 0.20 C ATOM 103 CD1 ILE A 6 3.691 -6.654 3.337 1.00 0.65 C ATOM 0 H ILE A 6 2.678 -2.928 1.762 1.00 0.13 H new ATOM 0 HA ILE A 6 4.514 -2.637 4.130 1.00 0.13 H new ATOM 0 HB ILE A 6 4.455 -4.623 1.812 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.002 -5.086 4.792 1.00 0.23 H new ATOM 0 HG13 ILE A 6 2.678 -4.776 3.687 1.00 0.23 H new ATOM 0 HG21 ILE A 6 6.296 -5.711 3.058 1.00 0.20 H new ATOM 0 HG22 ILE A 6 6.749 -4.059 2.578 1.00 0.20 H new ATOM 0 HG23 ILE A 6 6.268 -4.397 4.258 1.00 0.20 H new ATOM 0 HD11 ILE A 6 3.018 -7.215 3.986 1.00 0.65 H new ATOM 0 HD12 ILE A 6 3.355 -6.742 2.304 1.00 0.65 H new ATOM 0 HD13 ILE A 6 4.700 -7.056 3.426 1.00 0.65 H new ATOM 115 N LEU A 7 6.168 -1.266 2.807 1.00 0.13 N ATOM 116 CA LEU A 7 7.092 -0.393 2.014 1.00 0.14 C ATOM 117 C LEU A 7 8.504 -0.985 1.969 1.00 0.14 C ATOM 118 O LEU A 7 9.180 -1.077 2.974 1.00 0.15 O ATOM 119 CB LEU A 7 7.157 0.980 2.687 1.00 0.16 C ATOM 120 CG LEU A 7 5.816 1.711 2.508 1.00 0.16 C ATOM 121 CD1 LEU A 7 5.757 2.887 3.494 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.661 2.225 1.043 1.00 0.25 C ATOM 0 H LEU A 7 6.282 -1.206 3.819 1.00 0.13 H new ATOM 0 HA LEU A 7 6.715 -0.315 0.994 1.00 0.14 H new ATOM 0 HB2 LEU A 7 7.380 0.865 3.748 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.964 1.570 2.253 1.00 0.16 H new ATOM 0 HG LEU A 7 4.997 1.020 2.709 1.00 0.16 H new ATOM 0 HD11 LEU A 7 4.810 3.413 3.376 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.839 2.511 4.514 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.580 3.572 3.293 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.706 2.739 0.937 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.472 2.915 0.812 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.696 1.380 0.355 1.00 0.25 H new ATOM 134 N ASN A 8 8.961 -1.360 0.798 1.00 0.15 N ATOM 135 CA ASN A 8 10.342 -1.921 0.647 1.00 0.17 C ATOM 136 C ASN A 8 11.193 -0.916 -0.138 1.00 0.17 C ATOM 137 O ASN A 8 11.714 -1.225 -1.191 1.00 0.18 O ATOM 138 CB ASN A 8 10.275 -3.246 -0.135 1.00 0.19 C ATOM 139 CG ASN A 8 9.920 -4.400 0.806 1.00 1.09 C ATOM 140 OD1 ASN A 8 10.030 -4.278 2.009 1.00 1.40 O ATOM 141 ND2 ASN A 8 9.506 -5.530 0.299 1.00 1.76 N ATOM 0 H ASN A 8 8.429 -1.300 -0.070 1.00 0.15 H new ATOM 0 HA ASN A 8 10.780 -2.102 1.629 1.00 0.17 H new ATOM 0 HB2 ASN A 8 9.530 -3.171 -0.927 1.00 0.19 H new ATOM 0 HB3 ASN A 8 11.233 -3.441 -0.616 1.00 0.19 H new ATOM 0 HD21 ASN A 8 9.275 -6.310 0.914 1.00 1.76 H new ATOM 0 HD22 ASN A 8 9.414 -5.632 -0.712 1.00 1.76 H new ATOM 148 N GLY A 9 11.351 0.282 0.360 1.00 0.18 N ATOM 149 CA GLY A 9 12.182 1.281 -0.369 1.00 0.20 C ATOM 150 C GLY A 9 13.655 0.889 -0.256 1.00 0.21 C ATOM 151 O GLY A 9 14.023 0.077 0.570 1.00 0.20 O ATOM 0 H GLY A 9 10.942 0.610 1.235 1.00 0.18 H new ATOM 0 HA2 GLY A 9 11.884 1.324 -1.417 1.00 0.20 H new ATOM 0 HA3 GLY A 9 12.025 2.276 0.048 1.00 0.20 H new ATOM 155 N LYS A 10 14.511 1.465 -1.058 1.00 0.23 N ATOM 156 CA LYS A 10 15.958 1.115 -0.952 1.00 0.25 C ATOM 157 C LYS A 10 16.455 1.551 0.424 1.00 0.24 C ATOM 158 O LYS A 10 17.230 0.872 1.068 1.00 0.25 O ATOM 159 CB LYS A 10 16.775 1.867 -2.005 1.00 0.30 C ATOM 160 CG LYS A 10 16.347 1.466 -3.415 1.00 1.16 C ATOM 161 CD LYS A 10 17.196 2.248 -4.421 1.00 1.32 C ATOM 162 CE LYS A 10 16.740 1.938 -5.847 1.00 2.12 C ATOM 163 NZ LYS A 10 15.504 2.715 -6.143 1.00 2.78 N ATOM 0 H LYS A 10 14.276 2.154 -1.773 1.00 0.23 H new ATOM 0 HA LYS A 10 16.075 0.042 -1.103 1.00 0.25 H new ATOM 0 HB2 LYS A 10 16.645 2.941 -1.873 1.00 0.30 H new ATOM 0 HB3 LYS A 10 17.835 1.655 -1.868 1.00 0.30 H new ATOM 0 HG2 LYS A 10 16.479 0.394 -3.560 1.00 1.16 H new ATOM 0 HG3 LYS A 10 15.289 1.680 -3.565 1.00 1.16 H new ATOM 0 HD2 LYS A 10 17.110 3.317 -4.228 1.00 1.32 H new ATOM 0 HD3 LYS A 10 18.247 1.986 -4.302 1.00 1.32 H new ATOM 0 HE2 LYS A 10 17.525 2.196 -6.557 1.00 2.12 H new ATOM 0 HE3 LYS A 10 16.549 0.871 -5.957 1.00 2.12 H new ATOM 0 HZ1 LYS A 10 14.843 2.123 -6.686 1.00 2.78 H new ATOM 0 HZ2 LYS A 10 15.055 3.007 -5.251 1.00 2.78 H new ATOM 0 HZ3 LYS A 10 15.749 3.559 -6.699 1.00 2.78 H new ATOM 177 N THR A 11 16.005 2.698 0.863 1.00 0.25 N ATOM 178 CA THR A 11 16.427 3.238 2.192 1.00 0.29 C ATOM 179 C THR A 11 15.198 3.380 3.087 1.00 0.25 C ATOM 180 O THR A 11 15.301 3.446 4.295 1.00 0.26 O ATOM 181 CB THR A 11 17.061 4.621 1.999 1.00 0.38 C ATOM 182 OG1 THR A 11 16.034 5.599 1.915 1.00 1.27 O ATOM 183 CG2 THR A 11 17.889 4.644 0.711 1.00 1.38 C ATOM 0 H THR A 11 15.354 3.292 0.350 1.00 0.25 H new ATOM 0 HA THR A 11 17.147 2.560 2.650 1.00 0.29 H new ATOM 0 HB THR A 11 17.712 4.838 2.846 1.00 0.38 H new ATOM 0 HG1 THR A 11 16.435 6.485 1.793 1.00 1.27 H new ATOM 0 HG21 THR A 11 18.335 5.630 0.583 1.00 1.38 H new ATOM 0 HG22 THR A 11 18.678 3.894 0.772 1.00 1.38 H new ATOM 0 HG23 THR A 11 17.244 4.424 -0.140 1.00 1.38 H new ATOM 191 N LEU A 12 14.032 3.424 2.497 1.00 0.24 N ATOM 192 CA LEU A 12 12.785 3.558 3.309 1.00 0.23 C ATOM 193 C LEU A 12 12.156 2.180 3.495 1.00 0.20 C ATOM 194 O LEU A 12 11.760 1.535 2.545 1.00 0.22 O ATOM 195 CB LEU A 12 11.795 4.472 2.584 1.00 0.30 C ATOM 196 CG LEU A 12 10.584 4.747 3.491 1.00 0.30 C ATOM 197 CD1 LEU A 12 11.009 5.586 4.728 1.00 0.48 C ATOM 198 CD2 LEU A 12 9.523 5.490 2.671 1.00 0.46 C ATOM 0 H LEU A 12 13.889 3.373 1.488 1.00 0.24 H new ATOM 0 HA LEU A 12 13.029 3.987 4.281 1.00 0.23 H new ATOM 0 HB2 LEU A 12 12.281 5.410 2.315 1.00 0.30 H new ATOM 0 HB3 LEU A 12 11.467 4.005 1.655 1.00 0.30 H new ATOM 0 HG LEU A 12 10.173 3.806 3.857 1.00 0.30 H new ATOM 0 HD11 LEU A 12 10.139 5.771 5.358 1.00 0.48 H new ATOM 0 HD12 LEU A 12 11.760 5.039 5.298 1.00 0.48 H new ATOM 0 HD13 LEU A 12 11.426 6.537 4.397 1.00 0.48 H new ATOM 0 HD21 LEU A 12 8.655 5.694 3.298 1.00 0.46 H new ATOM 0 HD22 LEU A 12 9.937 6.430 2.307 1.00 0.46 H new ATOM 0 HD23 LEU A 12 9.221 4.875 1.823 1.00 0.46 H new ATOM 210 N LYS A 13 12.048 1.734 4.717 1.00 0.18 N ATOM 211 CA LYS A 13 11.428 0.405 4.996 1.00 0.18 C ATOM 212 C LYS A 13 10.411 0.578 6.114 1.00 0.18 C ATOM 213 O LYS A 13 10.719 1.101 7.167 1.00 0.18 O ATOM 214 CB LYS A 13 12.506 -0.570 5.462 1.00 0.19 C ATOM 215 CG LYS A 13 13.431 -0.916 4.298 1.00 0.24 C ATOM 216 CD LYS A 13 14.506 -1.884 4.796 1.00 0.59 C ATOM 217 CE LYS A 13 15.550 -2.103 3.703 1.00 1.37 C ATOM 218 NZ LYS A 13 14.943 -2.870 2.581 1.00 2.17 N ATOM 0 H LYS A 13 12.366 2.239 5.544 1.00 0.18 H new ATOM 0 HA LYS A 13 10.950 0.020 4.095 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.081 -0.128 6.276 1.00 0.19 H new ATOM 0 HB3 LYS A 13 12.044 -1.477 5.853 1.00 0.19 H new ATOM 0 HG2 LYS A 13 12.863 -1.368 3.485 1.00 0.24 H new ATOM 0 HG3 LYS A 13 13.892 -0.012 3.900 1.00 0.24 H new ATOM 0 HD2 LYS A 13 14.982 -1.484 5.692 1.00 0.59 H new ATOM 0 HD3 LYS A 13 14.052 -2.835 5.074 1.00 0.59 H new ATOM 0 HE2 LYS A 13 15.921 -1.144 3.343 1.00 1.37 H new ATOM 0 HE3 LYS A 13 16.406 -2.644 4.106 1.00 1.37 H new ATOM 0 HZ1 LYS A 13 15.686 -3.151 1.910 1.00 2.17 H new ATOM 0 HZ2 LYS A 13 14.475 -3.720 2.955 1.00 2.17 H new ATOM 0 HZ3 LYS A 13 14.243 -2.276 2.093 1.00 2.17 H new ATOM 232 N GLY A 14 9.205 0.152 5.907 1.00 0.19 N ATOM 233 CA GLY A 14 8.194 0.309 6.979 1.00 0.21 C ATOM 234 C GLY A 14 6.858 -0.254 6.518 1.00 0.19 C ATOM 235 O GLY A 14 6.725 -0.775 5.428 1.00 0.19 O ATOM 0 H GLY A 14 8.876 -0.294 5.051 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.524 -0.207 7.881 1.00 0.21 H new ATOM 0 HA3 GLY A 14 8.085 1.363 7.237 1.00 0.21 H new ATOM 239 N GLU A 15 5.867 -0.144 7.349 1.00 0.18 N ATOM 240 CA GLU A 15 4.519 -0.656 6.994 1.00 0.18 C ATOM 241 C GLU A 15 3.475 0.229 7.664 1.00 0.16 C ATOM 242 O GLU A 15 3.749 0.904 8.637 1.00 0.17 O ATOM 243 CB GLU A 15 4.377 -2.102 7.476 1.00 0.22 C ATOM 244 CG GLU A 15 4.806 -2.203 8.941 1.00 1.00 C ATOM 245 CD GLU A 15 4.747 -3.665 9.389 1.00 1.69 C ATOM 246 OE1 GLU A 15 5.126 -4.519 8.605 1.00 2.37 O ATOM 247 OE2 GLU A 15 4.324 -3.905 10.508 1.00 2.34 O ATOM 0 H GLU A 15 5.933 0.285 8.272 1.00 0.18 H new ATOM 0 HA GLU A 15 4.378 -0.635 5.913 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.344 -2.432 7.366 1.00 0.22 H new ATOM 0 HB3 GLU A 15 4.989 -2.762 6.862 1.00 0.22 H new ATOM 0 HG2 GLU A 15 5.817 -1.815 9.063 1.00 1.00 H new ATOM 0 HG3 GLU A 15 4.153 -1.593 9.565 1.00 1.00 H new ATOM 254 N THR A 16 2.283 0.241 7.148 1.00 0.15 N ATOM 255 CA THR A 16 1.218 1.089 7.746 1.00 0.16 C ATOM 256 C THR A 16 -0.141 0.506 7.372 1.00 0.15 C ATOM 257 O THR A 16 -0.237 -0.355 6.520 1.00 0.15 O ATOM 258 CB THR A 16 1.345 2.515 7.205 1.00 0.17 C ATOM 259 OG1 THR A 16 0.300 3.318 7.735 1.00 0.19 O ATOM 260 CG2 THR A 16 1.254 2.493 5.679 1.00 0.16 C ATOM 0 H THR A 16 1.997 -0.302 6.333 1.00 0.15 H new ATOM 0 HA THR A 16 1.317 1.112 8.831 1.00 0.16 H new ATOM 0 HB THR A 16 2.307 2.932 7.502 1.00 0.17 H new ATOM 0 HG1 THR A 16 0.382 4.232 7.390 1.00 0.19 H new ATOM 0 HG21 THR A 16 1.344 3.509 5.294 1.00 0.16 H new ATOM 0 HG22 THR A 16 2.059 1.879 5.275 1.00 0.16 H new ATOM 0 HG23 THR A 16 0.293 2.075 5.378 1.00 0.16 H new ATOM 268 N THR A 17 -1.194 0.959 8.004 1.00 0.14 N ATOM 269 CA THR A 17 -2.557 0.428 7.694 1.00 0.14 C ATOM 270 C THR A 17 -3.528 1.597 7.542 1.00 0.14 C ATOM 271 O THR A 17 -3.269 2.696 7.990 1.00 0.15 O ATOM 272 CB THR A 17 -3.030 -0.473 8.845 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.182 0.316 10.016 1.00 0.20 O ATOM 274 CG2 THR A 17 -2.008 -1.598 9.122 1.00 0.26 C ATOM 0 H THR A 17 -1.168 1.679 8.726 1.00 0.14 H new ATOM 0 HA THR A 17 -2.522 -0.148 6.769 1.00 0.14 H new ATOM 0 HB THR A 17 -3.980 -0.929 8.565 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.485 -0.251 10.755 1.00 0.20 H new ATOM 0 HG21 THR A 17 -2.366 -2.222 9.941 1.00 0.26 H new ATOM 0 HG22 THR A 17 -1.887 -2.208 8.227 1.00 0.26 H new ATOM 0 HG23 THR A 17 -1.048 -1.159 9.394 1.00 0.26 H new ATOM 282 N THR A 18 -4.644 1.366 6.912 1.00 0.14 N ATOM 283 CA THR A 18 -5.637 2.460 6.727 1.00 0.14 C ATOM 284 C THR A 18 -7.024 1.848 6.521 1.00 0.14 C ATOM 285 O THR A 18 -7.156 0.685 6.196 1.00 0.14 O ATOM 286 CB THR A 18 -5.251 3.305 5.501 1.00 0.15 C ATOM 287 OG1 THR A 18 -5.988 4.519 5.520 1.00 0.19 O ATOM 288 CG2 THR A 18 -5.564 2.544 4.204 1.00 0.15 C ATOM 0 H THR A 18 -4.913 0.465 6.516 1.00 0.14 H new ATOM 0 HA THR A 18 -5.649 3.100 7.609 1.00 0.14 H new ATOM 0 HB THR A 18 -4.182 3.514 5.538 1.00 0.15 H new ATOM 0 HG1 THR A 18 -5.744 5.062 4.741 1.00 0.19 H new ATOM 0 HG21 THR A 18 -5.285 3.156 3.347 1.00 0.15 H new ATOM 0 HG22 THR A 18 -4.999 1.612 4.184 1.00 0.15 H new ATOM 0 HG23 THR A 18 -6.630 2.323 4.160 1.00 0.15 H new ATOM 296 N GLU A 19 -8.057 2.630 6.695 1.00 0.15 N ATOM 297 CA GLU A 19 -9.447 2.116 6.499 1.00 0.15 C ATOM 298 C GLU A 19 -9.965 2.614 5.147 1.00 0.14 C ATOM 299 O GLU A 19 -9.806 3.766 4.797 1.00 0.15 O ATOM 300 CB GLU A 19 -10.349 2.642 7.642 1.00 0.19 C ATOM 301 CG GLU A 19 -10.629 1.530 8.661 1.00 1.18 C ATOM 302 CD GLU A 19 -11.580 2.055 9.737 1.00 1.96 C ATOM 303 OE1 GLU A 19 -11.105 2.706 10.653 1.00 2.47 O ATOM 304 OE2 GLU A 19 -12.768 1.802 9.625 1.00 2.75 O ATOM 0 H GLU A 19 -7.998 3.611 6.967 1.00 0.15 H new ATOM 0 HA GLU A 19 -9.457 1.026 6.514 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -9.865 3.484 8.137 1.00 0.19 H new ATOM 0 HB3 GLU A 19 -11.288 3.012 7.231 1.00 0.19 H new ATOM 0 HG2 GLU A 19 -11.068 0.666 8.162 1.00 1.18 H new ATOM 0 HG3 GLU A 19 -9.697 1.195 9.116 1.00 1.18 H new ATOM 311 N ALA A 20 -10.588 1.756 4.387 1.00 0.14 N ATOM 312 CA ALA A 20 -11.122 2.177 3.062 1.00 0.15 C ATOM 313 C ALA A 20 -12.368 1.341 2.749 1.00 0.15 C ATOM 314 O ALA A 20 -12.426 0.162 3.037 1.00 0.16 O ATOM 315 CB ALA A 20 -10.038 1.961 1.986 1.00 0.16 C ATOM 0 H ALA A 20 -10.751 0.778 4.628 1.00 0.14 H new ATOM 0 HA ALA A 20 -11.393 3.233 3.075 1.00 0.15 H new ATOM 0 HB1 ALA A 20 -10.424 2.268 1.014 1.00 0.16 H new ATOM 0 HB2 ALA A 20 -9.158 2.556 2.231 1.00 0.16 H new ATOM 0 HB3 ALA A 20 -9.765 0.906 1.951 1.00 0.16 H new ATOM 321 N VAL A 21 -13.366 1.948 2.176 1.00 0.17 N ATOM 322 CA VAL A 21 -14.611 1.194 1.861 1.00 0.18 C ATOM 323 C VAL A 21 -14.291 0.039 0.910 1.00 0.18 C ATOM 324 O VAL A 21 -14.981 -0.960 0.884 1.00 0.19 O ATOM 325 CB VAL A 21 -15.628 2.136 1.209 1.00 0.21 C ATOM 326 CG1 VAL A 21 -15.982 3.269 2.185 1.00 0.28 C ATOM 327 CG2 VAL A 21 -15.032 2.724 -0.079 1.00 0.25 C ATOM 0 H VAL A 21 -13.375 2.933 1.912 1.00 0.17 H new ATOM 0 HA VAL A 21 -15.031 0.790 2.782 1.00 0.18 H new ATOM 0 HB VAL A 21 -16.533 1.580 0.964 1.00 0.21 H new ATOM 0 HG11 VAL A 21 -16.706 3.938 1.719 1.00 0.28 H new ATOM 0 HG12 VAL A 21 -16.411 2.846 3.093 1.00 0.28 H new ATOM 0 HG13 VAL A 21 -15.081 3.828 2.436 1.00 0.28 H new ATOM 0 HG21 VAL A 21 -15.756 3.394 -0.542 1.00 0.25 H new ATOM 0 HG22 VAL A 21 -14.125 3.279 0.160 1.00 0.25 H new ATOM 0 HG23 VAL A 21 -14.791 1.916 -0.770 1.00 0.25 H new ATOM 337 N ASP A 22 -13.253 0.162 0.131 1.00 0.17 N ATOM 338 CA ASP A 22 -12.901 -0.938 -0.811 1.00 0.17 C ATOM 339 C ASP A 22 -11.436 -0.808 -1.233 1.00 0.16 C ATOM 340 O ASP A 22 -10.749 0.121 -0.856 1.00 0.15 O ATOM 341 CB ASP A 22 -13.803 -0.864 -2.044 1.00 0.19 C ATOM 342 CG ASP A 22 -13.558 0.452 -2.782 1.00 0.21 C ATOM 343 OD1 ASP A 22 -12.968 1.340 -2.189 1.00 1.09 O ATOM 344 OD2 ASP A 22 -13.967 0.550 -3.926 1.00 1.08 O ATOM 0 H ASP A 22 -12.635 0.973 0.105 1.00 0.17 H new ATOM 0 HA ASP A 22 -13.046 -1.898 -0.315 1.00 0.17 H new ATOM 0 HB2 ASP A 22 -13.601 -1.706 -2.706 1.00 0.19 H new ATOM 0 HB3 ASP A 22 -14.849 -0.936 -1.746 1.00 0.19 H new ATOM 349 N ALA A 23 -10.952 -1.739 -2.007 1.00 0.18 N ATOM 350 CA ALA A 23 -9.530 -1.685 -2.449 1.00 0.18 C ATOM 351 C ALA A 23 -9.331 -0.512 -3.416 1.00 0.17 C ATOM 352 O ALA A 23 -8.275 0.086 -3.468 1.00 0.16 O ATOM 353 CB ALA A 23 -9.169 -3.005 -3.145 1.00 0.22 C ATOM 0 H ALA A 23 -11.482 -2.538 -2.354 1.00 0.18 H new ATOM 0 HA ALA A 23 -8.883 -1.541 -1.584 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.129 -2.972 -3.471 1.00 0.22 H new ATOM 0 HB2 ALA A 23 -9.305 -3.833 -2.449 1.00 0.22 H new ATOM 0 HB3 ALA A 23 -9.816 -3.149 -4.010 1.00 0.22 H new ATOM 359 N ALA A 24 -10.325 -0.186 -4.192 1.00 0.18 N ATOM 360 CA ALA A 24 -10.168 0.938 -5.159 1.00 0.20 C ATOM 361 C ALA A 24 -9.784 2.220 -4.413 1.00 0.18 C ATOM 362 O ALA A 24 -8.934 2.967 -4.856 1.00 0.20 O ATOM 363 CB ALA A 24 -11.484 1.156 -5.908 1.00 0.23 C ATOM 0 H ALA A 24 -11.236 -0.645 -4.200 1.00 0.18 H new ATOM 0 HA ALA A 24 -9.380 0.690 -5.870 1.00 0.20 H new ATOM 0 HB1 ALA A 24 -11.369 1.978 -6.615 1.00 0.23 H new ATOM 0 HB2 ALA A 24 -11.750 0.247 -6.448 1.00 0.23 H new ATOM 0 HB3 ALA A 24 -12.272 1.398 -5.195 1.00 0.23 H new ATOM 369 N THR A 25 -10.366 2.471 -3.268 1.00 0.17 N ATOM 370 CA THR A 25 -9.982 3.688 -2.496 1.00 0.19 C ATOM 371 C THR A 25 -8.568 3.504 -1.941 1.00 0.16 C ATOM 372 O THR A 25 -7.801 4.438 -1.853 1.00 0.17 O ATOM 373 CB THR A 25 -10.956 3.942 -1.333 1.00 0.23 C ATOM 374 OG1 THR A 25 -11.319 2.701 -0.746 1.00 1.06 O ATOM 375 CG2 THR A 25 -12.218 4.667 -1.820 1.00 1.24 C ATOM 0 H THR A 25 -11.085 1.890 -2.838 1.00 0.17 H new ATOM 0 HA THR A 25 -10.019 4.547 -3.166 1.00 0.19 H new ATOM 0 HB THR A 25 -10.460 4.574 -0.597 1.00 0.23 H new ATOM 0 HG1 THR A 25 -12.171 2.398 -1.123 1.00 1.06 H new ATOM 0 HG21 THR A 25 -12.889 4.834 -0.978 1.00 1.24 H new ATOM 0 HG22 THR A 25 -11.941 5.626 -2.259 1.00 1.24 H new ATOM 0 HG23 THR A 25 -12.721 4.057 -2.570 1.00 1.24 H new ATOM 383 N ALA A 26 -8.217 2.303 -1.560 1.00 0.15 N ATOM 384 CA ALA A 26 -6.858 2.070 -1.001 1.00 0.15 C ATOM 385 C ALA A 26 -5.823 2.458 -2.049 1.00 0.15 C ATOM 386 O ALA A 26 -4.802 3.040 -1.741 1.00 0.16 O ATOM 387 CB ALA A 26 -6.711 0.590 -0.637 1.00 0.16 C ATOM 0 H ALA A 26 -8.813 1.477 -1.613 1.00 0.15 H new ATOM 0 HA ALA A 26 -6.708 2.672 -0.105 1.00 0.15 H new ATOM 0 HB1 ALA A 26 -5.717 0.413 -0.227 1.00 0.16 H new ATOM 0 HB2 ALA A 26 -7.463 0.321 0.105 1.00 0.16 H new ATOM 0 HB3 ALA A 26 -6.849 -0.020 -1.530 1.00 0.16 H new ATOM 393 N GLU A 27 -6.071 2.142 -3.285 1.00 0.15 N ATOM 394 CA GLU A 27 -5.087 2.501 -4.336 1.00 0.16 C ATOM 395 C GLU A 27 -4.831 4.014 -4.292 1.00 0.17 C ATOM 396 O GLU A 27 -3.705 4.454 -4.267 1.00 0.18 O ATOM 397 CB GLU A 27 -5.649 2.108 -5.706 1.00 0.19 C ATOM 398 CG GLU A 27 -5.675 0.581 -5.827 1.00 0.21 C ATOM 399 CD GLU A 27 -6.264 0.181 -7.182 1.00 0.28 C ATOM 400 OE1 GLU A 27 -6.444 1.059 -8.010 1.00 1.12 O ATOM 401 OE2 GLU A 27 -6.528 -0.996 -7.367 1.00 1.07 O ATOM 0 H GLU A 27 -6.906 1.655 -3.611 1.00 0.15 H new ATOM 0 HA GLU A 27 -4.149 1.972 -4.165 1.00 0.16 H new ATOM 0 HB2 GLU A 27 -6.655 2.511 -5.828 1.00 0.19 H new ATOM 0 HB3 GLU A 27 -5.036 2.536 -6.499 1.00 0.19 H new ATOM 0 HG2 GLU A 27 -4.666 0.181 -5.726 1.00 0.21 H new ATOM 0 HG3 GLU A 27 -6.270 0.153 -5.020 1.00 0.21 H new ATOM 408 N LYS A 28 -5.863 4.816 -4.281 1.00 0.19 N ATOM 409 CA LYS A 28 -5.659 6.301 -4.245 1.00 0.22 C ATOM 410 C LYS A 28 -4.968 6.753 -2.950 1.00 0.20 C ATOM 411 O LYS A 28 -4.101 7.604 -2.969 1.00 0.21 O ATOM 412 CB LYS A 28 -7.016 7.017 -4.338 1.00 0.30 C ATOM 413 CG LYS A 28 -7.539 6.997 -5.777 1.00 1.08 C ATOM 414 CD LYS A 28 -8.751 7.940 -5.897 1.00 1.24 C ATOM 415 CE LYS A 28 -10.013 7.334 -5.246 1.00 1.82 C ATOM 416 NZ LYS A 28 -11.159 7.508 -6.182 1.00 2.45 N ATOM 0 H LYS A 28 -6.836 4.512 -4.295 1.00 0.19 H new ATOM 0 HA LYS A 28 -5.024 6.558 -5.092 1.00 0.22 H new ATOM 0 HB2 LYS A 28 -7.735 6.532 -3.677 1.00 0.30 H new ATOM 0 HB3 LYS A 28 -6.914 8.047 -3.997 1.00 0.30 H new ATOM 0 HG2 LYS A 28 -6.753 7.308 -6.465 1.00 1.08 H new ATOM 0 HG3 LYS A 28 -7.825 5.983 -6.057 1.00 1.08 H new ATOM 0 HD2 LYS A 28 -8.519 8.893 -5.422 1.00 1.24 H new ATOM 0 HD3 LYS A 28 -8.948 8.147 -6.949 1.00 1.24 H new ATOM 0 HE2 LYS A 28 -9.857 6.277 -5.030 1.00 1.82 H new ATOM 0 HE3 LYS A 28 -10.222 7.826 -4.296 1.00 1.82 H new ATOM 0 HZ1 LYS A 28 -12.018 7.104 -5.758 1.00 2.45 H new ATOM 0 HZ2 LYS A 28 -11.307 8.521 -6.366 1.00 2.45 H new ATOM 0 HZ3 LYS A 28 -10.953 7.020 -7.077 1.00 2.45 H new ATOM 430 N VAL A 29 -5.372 6.233 -1.827 1.00 0.20 N ATOM 431 CA VAL A 29 -4.767 6.684 -0.538 1.00 0.21 C ATOM 432 C VAL A 29 -3.299 6.246 -0.451 1.00 0.18 C ATOM 433 O VAL A 29 -2.419 7.051 -0.215 1.00 0.20 O ATOM 434 CB VAL A 29 -5.589 6.076 0.613 1.00 0.22 C ATOM 435 CG1 VAL A 29 -4.999 6.443 1.997 1.00 0.25 C ATOM 436 CG2 VAL A 29 -7.027 6.605 0.518 1.00 0.27 C ATOM 0 H VAL A 29 -6.093 5.517 -1.742 1.00 0.20 H new ATOM 0 HA VAL A 29 -4.787 7.772 -0.473 1.00 0.21 H new ATOM 0 HB VAL A 29 -5.565 4.990 0.519 1.00 0.22 H new ATOM 0 HG11 VAL A 29 -5.608 5.995 2.782 1.00 0.25 H new ATOM 0 HG12 VAL A 29 -3.979 6.066 2.069 1.00 0.25 H new ATOM 0 HG13 VAL A 29 -4.995 7.527 2.115 1.00 0.25 H new ATOM 0 HG21 VAL A 29 -7.624 6.184 1.327 1.00 0.27 H new ATOM 0 HG22 VAL A 29 -7.021 7.692 0.600 1.00 0.27 H new ATOM 0 HG23 VAL A 29 -7.459 6.315 -0.440 1.00 0.27 H new ATOM 446 N PHE A 30 -3.026 4.987 -0.615 1.00 0.16 N ATOM 447 CA PHE A 30 -1.613 4.517 -0.514 1.00 0.15 C ATOM 448 C PHE A 30 -0.761 5.138 -1.621 1.00 0.15 C ATOM 449 O PHE A 30 0.376 5.511 -1.409 1.00 0.15 O ATOM 450 CB PHE A 30 -1.557 2.994 -0.655 1.00 0.15 C ATOM 451 CG PHE A 30 -2.064 2.304 0.603 1.00 0.15 C ATOM 452 CD1 PHE A 30 -1.514 2.596 1.877 1.00 0.16 C ATOM 453 CD2 PHE A 30 -3.087 1.344 0.494 1.00 0.21 C ATOM 454 CE1 PHE A 30 -1.992 1.925 3.018 1.00 0.19 C ATOM 455 CE2 PHE A 30 -3.561 0.681 1.637 1.00 0.23 C ATOM 456 CZ PHE A 30 -3.014 0.970 2.899 1.00 0.21 C ATOM 0 H PHE A 30 -3.714 4.261 -0.814 1.00 0.16 H new ATOM 0 HA PHE A 30 -1.225 4.819 0.459 1.00 0.15 H new ATOM 0 HB2 PHE A 30 -2.157 2.683 -1.510 1.00 0.15 H new ATOM 0 HB3 PHE A 30 -0.532 2.682 -0.855 1.00 0.15 H new ATOM 0 HD1 PHE A 30 -0.729 3.332 1.972 1.00 0.16 H new ATOM 0 HD2 PHE A 30 -3.509 1.116 -0.473 1.00 0.21 H new ATOM 0 HE1 PHE A 30 -1.571 2.145 3.988 1.00 0.19 H new ATOM 0 HE2 PHE A 30 -4.348 -0.053 1.546 1.00 0.23 H new ATOM 0 HZ PHE A 30 -3.380 0.458 3.777 1.00 0.21 H new ATOM 466 N LYS A 31 -1.298 5.244 -2.796 1.00 0.16 N ATOM 467 CA LYS A 31 -0.525 5.832 -3.920 1.00 0.17 C ATOM 468 C LYS A 31 -0.139 7.269 -3.569 1.00 0.16 C ATOM 469 O LYS A 31 0.991 7.680 -3.748 1.00 0.17 O ATOM 470 CB LYS A 31 -1.402 5.792 -5.170 1.00 0.22 C ATOM 471 CG LYS A 31 -0.636 6.267 -6.401 1.00 1.03 C ATOM 472 CD LYS A 31 -1.581 6.198 -7.610 1.00 1.38 C ATOM 473 CE LYS A 31 -0.798 6.339 -8.924 1.00 2.14 C ATOM 474 NZ LYS A 31 -0.470 4.981 -9.443 1.00 2.88 N ATOM 0 H LYS A 31 -2.245 4.947 -3.031 1.00 0.16 H new ATOM 0 HA LYS A 31 0.390 5.269 -4.103 1.00 0.17 H new ATOM 0 HB2 LYS A 31 -1.761 4.776 -5.332 1.00 0.22 H new ATOM 0 HB3 LYS A 31 -2.280 6.420 -5.021 1.00 0.22 H new ATOM 0 HG2 LYS A 31 -0.278 7.286 -6.256 1.00 1.03 H new ATOM 0 HG3 LYS A 31 0.241 5.642 -6.568 1.00 1.03 H new ATOM 0 HD2 LYS A 31 -2.120 5.250 -7.602 1.00 1.38 H new ATOM 0 HD3 LYS A 31 -2.327 6.989 -7.539 1.00 1.38 H new ATOM 0 HE2 LYS A 31 -1.388 6.889 -9.657 1.00 2.14 H new ATOM 0 HE3 LYS A 31 0.116 6.909 -8.758 1.00 2.14 H new ATOM 0 HZ1 LYS A 31 0.061 5.068 -10.333 1.00 2.88 H new ATOM 0 HZ2 LYS A 31 0.108 4.472 -8.744 1.00 2.88 H new ATOM 0 HZ3 LYS A 31 -1.350 4.453 -9.615 1.00 2.88 H new ATOM 488 N GLN A 32 -1.065 8.034 -3.059 1.00 0.17 N ATOM 489 CA GLN A 32 -0.749 9.439 -2.685 1.00 0.18 C ATOM 490 C GLN A 32 0.226 9.422 -1.503 1.00 0.17 C ATOM 491 O GLN A 32 1.191 10.159 -1.464 1.00 0.19 O ATOM 492 CB GLN A 32 -2.048 10.138 -2.277 1.00 0.21 C ATOM 493 CG GLN A 32 -1.836 11.650 -2.202 1.00 1.01 C ATOM 494 CD GLN A 32 -3.192 12.333 -2.005 1.00 1.40 C ATOM 495 OE1 GLN A 32 -4.147 11.701 -1.597 1.00 1.96 O ATOM 496 NE2 GLN A 32 -3.321 13.601 -2.282 1.00 2.01 N ATOM 0 H GLN A 32 -2.028 7.745 -2.885 1.00 0.17 H new ATOM 0 HA GLN A 32 -0.297 9.970 -3.523 1.00 0.18 H new ATOM 0 HB2 GLN A 32 -2.834 9.909 -2.997 1.00 0.21 H new ATOM 0 HB3 GLN A 32 -2.383 9.762 -1.310 1.00 0.21 H new ATOM 0 HG2 GLN A 32 -1.167 11.896 -1.377 1.00 1.01 H new ATOM 0 HG3 GLN A 32 -1.362 12.010 -3.115 1.00 1.01 H new ATOM 0 HE21 GLN A 32 -2.520 14.132 -2.624 1.00 2.01 H new ATOM 0 HE22 GLN A 32 -4.222 14.061 -2.156 1.00 2.01 H new ATOM 505 N TYR A 33 -0.026 8.575 -0.540 1.00 0.16 N ATOM 506 CA TYR A 33 0.873 8.487 0.646 1.00 0.18 C ATOM 507 C TYR A 33 2.279 8.108 0.179 1.00 0.19 C ATOM 508 O TYR A 33 3.261 8.702 0.577 1.00 0.19 O ATOM 509 CB TYR A 33 0.342 7.410 1.596 1.00 0.21 C ATOM 510 CG TYR A 33 1.237 7.302 2.807 1.00 0.24 C ATOM 511 CD1 TYR A 33 2.331 6.414 2.801 1.00 0.26 C ATOM 512 CD2 TYR A 33 0.971 8.083 3.947 1.00 0.29 C ATOM 513 CE1 TYR A 33 3.158 6.309 3.937 1.00 0.29 C ATOM 514 CE2 TYR A 33 1.798 7.979 5.081 1.00 0.33 C ATOM 515 CZ TYR A 33 2.891 7.092 5.077 1.00 0.32 C ATOM 516 OH TYR A 33 3.701 6.990 6.190 1.00 0.37 O ATOM 0 H TYR A 33 -0.821 7.937 -0.525 1.00 0.16 H new ATOM 0 HA TYR A 33 0.906 9.446 1.163 1.00 0.18 H new ATOM 0 HB2 TYR A 33 -0.674 7.655 1.905 1.00 0.21 H new ATOM 0 HB3 TYR A 33 0.296 6.450 1.081 1.00 0.21 H new ATOM 0 HD1 TYR A 33 2.535 5.814 1.926 1.00 0.26 H new ATOM 0 HD2 TYR A 33 0.132 8.763 3.952 1.00 0.29 H new ATOM 0 HE1 TYR A 33 3.996 5.628 3.934 1.00 0.29 H new ATOM 0 HE2 TYR A 33 1.594 8.580 5.955 1.00 0.33 H new ATOM 0 HH TYR A 33 3.378 7.599 6.886 1.00 0.37 H new ATOM 526 N ALA A 34 2.374 7.126 -0.673 1.00 0.20 N ATOM 527 CA ALA A 34 3.710 6.711 -1.182 1.00 0.22 C ATOM 528 C ALA A 34 4.345 7.890 -1.922 1.00 0.22 C ATOM 529 O ALA A 34 5.526 8.150 -1.808 1.00 0.24 O ATOM 530 CB ALA A 34 3.539 5.526 -2.138 1.00 0.25 C ATOM 0 H ALA A 34 1.585 6.593 -1.039 1.00 0.20 H new ATOM 0 HA ALA A 34 4.353 6.413 -0.354 1.00 0.22 H new ATOM 0 HB1 ALA A 34 4.515 5.218 -2.514 1.00 0.25 H new ATOM 0 HB2 ALA A 34 3.075 4.694 -1.607 1.00 0.25 H new ATOM 0 HB3 ALA A 34 2.905 5.821 -2.974 1.00 0.25 H new ATOM 536 N ASN A 35 3.559 8.601 -2.681 1.00 0.22 N ATOM 537 CA ASN A 35 4.096 9.765 -3.438 1.00 0.25 C ATOM 538 C ASN A 35 4.632 10.804 -2.444 1.00 0.26 C ATOM 539 O ASN A 35 5.702 11.354 -2.617 1.00 0.28 O ATOM 540 CB ASN A 35 2.953 10.364 -4.289 1.00 0.27 C ATOM 541 CG ASN A 35 3.469 10.774 -5.674 1.00 1.11 C ATOM 542 OD1 ASN A 35 4.439 11.496 -5.787 1.00 1.97 O ATOM 543 ND2 ASN A 35 2.853 10.333 -6.737 1.00 1.83 N ATOM 0 H ASN A 35 2.563 8.425 -2.810 1.00 0.22 H new ATOM 0 HA ASN A 35 4.910 9.458 -4.095 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.151 9.634 -4.395 1.00 0.27 H new ATOM 0 HB3 ASN A 35 2.530 11.231 -3.781 1.00 0.27 H new ATOM 0 HD21 ASN A 35 3.186 10.595 -7.665 1.00 1.83 H new ATOM 0 HD22 ASN A 35 2.039 9.727 -6.640 1.00 1.83 H new ATOM 550 N ASP A 36 3.886 11.077 -1.409 1.00 0.26 N ATOM 551 CA ASP A 36 4.335 12.081 -0.404 1.00 0.29 C ATOM 552 C ASP A 36 5.653 11.627 0.225 1.00 0.30 C ATOM 553 O ASP A 36 6.430 12.429 0.704 1.00 0.33 O ATOM 554 CB ASP A 36 3.270 12.216 0.686 1.00 0.29 C ATOM 555 CG ASP A 36 2.034 12.908 0.109 1.00 0.31 C ATOM 556 OD1 ASP A 36 2.168 13.560 -0.913 1.00 1.07 O ATOM 557 OD2 ASP A 36 0.974 12.772 0.698 1.00 1.14 O ATOM 0 H ASP A 36 2.982 10.646 -1.216 1.00 0.26 H new ATOM 0 HA ASP A 36 4.483 13.043 -0.894 1.00 0.29 H new ATOM 0 HB2 ASP A 36 3.002 11.232 1.072 1.00 0.29 H new ATOM 0 HB3 ASP A 36 3.663 12.791 1.524 1.00 0.29 H new ATOM 562 N ASN A 37 5.913 10.345 0.231 1.00 0.28 N ATOM 563 CA ASN A 37 7.183 9.835 0.832 1.00 0.30 C ATOM 564 C ASN A 37 8.234 9.646 -0.265 1.00 0.29 C ATOM 565 O ASN A 37 9.313 9.143 -0.023 1.00 0.31 O ATOM 566 CB ASN A 37 6.912 8.497 1.523 1.00 0.31 C ATOM 567 CG ASN A 37 6.102 8.741 2.798 1.00 0.36 C ATOM 568 OD1 ASN A 37 6.531 9.466 3.673 1.00 1.17 O ATOM 569 ND2 ASN A 37 4.939 8.166 2.940 1.00 1.06 N ATOM 0 H ASN A 37 5.300 9.627 -0.155 1.00 0.28 H new ATOM 0 HA ASN A 37 7.555 10.554 1.562 1.00 0.30 H new ATOM 0 HB2 ASN A 37 6.366 7.833 0.853 1.00 0.31 H new ATOM 0 HB3 ASN A 37 7.853 8.003 1.765 1.00 0.31 H new ATOM 0 HD21 ASN A 37 4.391 8.326 3.785 1.00 1.06 H new ATOM 0 HD22 ASN A 37 4.578 7.557 2.206 1.00 1.06 H new ATOM 576 N GLY A 38 7.936 10.065 -1.467 1.00 0.29 N ATOM 577 CA GLY A 38 8.927 9.929 -2.573 1.00 0.30 C ATOM 578 C GLY A 38 9.151 8.454 -2.912 1.00 0.25 C ATOM 579 O GLY A 38 10.257 8.045 -3.207 1.00 0.26 O ATOM 0 H GLY A 38 7.049 10.495 -1.730 1.00 0.29 H new ATOM 0 HA2 GLY A 38 8.572 10.461 -3.455 1.00 0.30 H new ATOM 0 HA3 GLY A 38 9.871 10.389 -2.282 1.00 0.30 H new ATOM 583 N VAL A 39 8.116 7.650 -2.871 1.00 0.22 N ATOM 584 CA VAL A 39 8.270 6.192 -3.188 1.00 0.23 C ATOM 585 C VAL A 39 7.594 5.876 -4.522 1.00 0.22 C ATOM 586 O VAL A 39 6.408 6.075 -4.699 1.00 0.22 O ATOM 587 CB VAL A 39 7.608 5.354 -2.085 1.00 0.27 C ATOM 588 CG1 VAL A 39 7.747 3.829 -2.379 1.00 0.32 C ATOM 589 CG2 VAL A 39 8.268 5.689 -0.746 1.00 0.32 C ATOM 0 H VAL A 39 7.168 7.940 -2.631 1.00 0.22 H new ATOM 0 HA VAL A 39 9.332 5.953 -3.250 1.00 0.23 H new ATOM 0 HB VAL A 39 6.545 5.592 -2.049 1.00 0.27 H new ATOM 0 HG11 VAL A 39 7.269 3.260 -1.582 1.00 0.32 H new ATOM 0 HG12 VAL A 39 7.266 3.596 -3.329 1.00 0.32 H new ATOM 0 HG13 VAL A 39 8.803 3.563 -2.432 1.00 0.32 H new ATOM 0 HG21 VAL A 39 7.805 5.099 0.045 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.332 5.457 -0.797 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.138 6.750 -0.531 1.00 0.32 H new ATOM 599 N ASP A 40 8.349 5.350 -5.448 1.00 0.28 N ATOM 600 CA ASP A 40 7.795 4.964 -6.777 1.00 0.36 C ATOM 601 C ASP A 40 8.305 3.562 -7.090 1.00 0.77 C ATOM 602 O ASP A 40 9.456 3.257 -6.868 1.00 1.83 O ATOM 603 CB ASP A 40 8.294 5.930 -7.852 1.00 0.67 C ATOM 604 CG ASP A 40 7.661 7.306 -7.641 1.00 1.40 C ATOM 605 OD1 ASP A 40 6.445 7.387 -7.669 1.00 2.19 O ATOM 606 OD2 ASP A 40 8.405 8.254 -7.452 1.00 2.09 O ATOM 0 H ASP A 40 9.346 5.168 -5.337 1.00 0.28 H new ATOM 0 HA ASP A 40 6.706 4.995 -6.759 1.00 0.36 H new ATOM 0 HB2 ASP A 40 9.380 6.008 -7.809 1.00 0.67 H new ATOM 0 HB3 ASP A 40 8.041 5.550 -8.842 1.00 0.67 H new ATOM 611 N GLY A 41 7.478 2.700 -7.592 1.00 0.49 N ATOM 612 CA GLY A 41 7.965 1.330 -7.892 1.00 0.67 C ATOM 613 C GLY A 41 6.849 0.519 -8.527 1.00 0.48 C ATOM 614 O GLY A 41 5.917 1.056 -9.093 1.00 0.59 O ATOM 0 H GLY A 41 6.497 2.878 -7.807 1.00 0.49 H new ATOM 0 HA2 GLY A 41 8.822 1.377 -8.564 1.00 0.67 H new ATOM 0 HA3 GLY A 41 8.305 0.845 -6.977 1.00 0.67 H new ATOM 618 N GLU A 42 6.926 -0.776 -8.425 1.00 0.29 N ATOM 619 CA GLU A 42 5.865 -1.634 -9.006 1.00 0.19 C ATOM 620 C GLU A 42 4.822 -1.888 -7.925 1.00 0.17 C ATOM 621 O GLU A 42 5.138 -2.275 -6.817 1.00 0.20 O ATOM 622 CB GLU A 42 6.484 -2.946 -9.475 1.00 0.21 C ATOM 623 CG GLU A 42 7.471 -2.643 -10.606 1.00 0.23 C ATOM 624 CD GLU A 42 8.113 -3.940 -11.101 1.00 1.37 C ATOM 625 OE1 GLU A 42 9.032 -4.408 -10.451 1.00 2.22 O ATOM 626 OE2 GLU A 42 7.677 -4.439 -12.125 1.00 2.08 O ATOM 0 H GLU A 42 7.683 -1.278 -7.961 1.00 0.29 H new ATOM 0 HA GLU A 42 5.394 -1.150 -9.862 1.00 0.19 H new ATOM 0 HB2 GLU A 42 6.995 -3.440 -8.649 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.708 -3.628 -9.823 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.954 -2.147 -11.427 1.00 0.23 H new ATOM 0 HG3 GLU A 42 8.242 -1.957 -10.253 1.00 0.23 H new ATOM 633 N TRP A 43 3.580 -1.648 -8.231 1.00 0.15 N ATOM 634 CA TRP A 43 2.504 -1.843 -7.219 1.00 0.15 C ATOM 635 C TRP A 43 1.850 -3.210 -7.393 1.00 0.14 C ATOM 636 O TRP A 43 1.496 -3.611 -8.484 1.00 0.15 O ATOM 637 CB TRP A 43 1.443 -0.761 -7.407 1.00 0.16 C ATOM 638 CG TRP A 43 1.967 0.556 -6.937 1.00 0.16 C ATOM 639 CD1 TRP A 43 2.742 1.394 -7.663 1.00 0.18 C ATOM 640 CD2 TRP A 43 1.759 1.199 -5.650 1.00 0.16 C ATOM 641 NE1 TRP A 43 3.011 2.525 -6.905 1.00 0.19 N ATOM 642 CE2 TRP A 43 2.426 2.452 -5.655 1.00 0.17 C ATOM 643 CE3 TRP A 43 1.056 0.819 -4.488 1.00 0.18 C ATOM 644 CZ2 TRP A 43 2.393 3.302 -4.538 1.00 0.19 C ATOM 645 CZ3 TRP A 43 1.018 1.666 -3.363 1.00 0.21 C ATOM 646 CH2 TRP A 43 1.684 2.906 -3.388 1.00 0.21 C ATOM 0 H TRP A 43 3.260 -1.323 -9.144 1.00 0.15 H new ATOM 0 HA TRP A 43 2.941 -1.781 -6.222 1.00 0.15 H new ATOM 0 HB2 TRP A 43 1.161 -0.695 -8.458 1.00 0.16 H new ATOM 0 HB3 TRP A 43 0.543 -1.023 -6.851 1.00 0.16 H new ATOM 0 HD1 TRP A 43 3.094 1.213 -8.668 1.00 0.18 H new ATOM 0 HE1 TRP A 43 3.571 3.313 -7.230 1.00 0.19 H new ATOM 0 HE3 TRP A 43 0.542 -0.130 -4.460 1.00 0.18 H new ATOM 0 HZ2 TRP A 43 2.907 4.252 -4.561 1.00 0.19 H new ATOM 0 HZ3 TRP A 43 0.476 1.363 -2.479 1.00 0.21 H new ATOM 0 HH2 TRP A 43 1.651 3.554 -2.525 1.00 0.21 H new ATOM 657 N THR A 44 1.669 -3.916 -6.309 1.00 0.14 N ATOM 658 CA THR A 44 1.013 -5.257 -6.363 1.00 0.14 C ATOM 659 C THR A 44 -0.063 -5.299 -5.280 1.00 0.14 C ATOM 660 O THR A 44 0.068 -4.670 -4.248 1.00 0.14 O ATOM 661 CB THR A 44 2.051 -6.351 -6.097 1.00 0.16 C ATOM 662 OG1 THR A 44 2.612 -6.162 -4.808 1.00 0.23 O ATOM 663 CG2 THR A 44 3.157 -6.280 -7.151 1.00 0.24 C ATOM 0 H THR A 44 1.951 -3.617 -5.376 1.00 0.14 H new ATOM 0 HA THR A 44 0.572 -5.424 -7.346 1.00 0.14 H new ATOM 0 HB THR A 44 1.569 -7.328 -6.147 1.00 0.16 H new ATOM 0 HG1 THR A 44 2.920 -5.236 -4.718 1.00 0.23 H new ATOM 0 HG21 THR A 44 3.894 -7.060 -6.958 1.00 0.24 H new ATOM 0 HG22 THR A 44 2.726 -6.425 -8.141 1.00 0.24 H new ATOM 0 HG23 THR A 44 3.641 -5.304 -7.105 1.00 0.24 H new ATOM 671 N TYR A 45 -1.134 -6.014 -5.510 1.00 0.14 N ATOM 672 CA TYR A 45 -2.234 -6.076 -4.495 1.00 0.15 C ATOM 673 C TYR A 45 -2.696 -7.521 -4.314 1.00 0.15 C ATOM 674 O TYR A 45 -2.892 -8.250 -5.266 1.00 0.16 O ATOM 675 CB TYR A 45 -3.411 -5.216 -4.976 1.00 0.18 C ATOM 676 CG TYR A 45 -4.611 -5.450 -4.083 1.00 0.20 C ATOM 677 CD1 TYR A 45 -4.611 -4.958 -2.765 1.00 0.22 C ATOM 678 CD2 TYR A 45 -5.722 -6.169 -4.567 1.00 0.25 C ATOM 679 CE1 TYR A 45 -5.721 -5.184 -1.929 1.00 0.25 C ATOM 680 CE2 TYR A 45 -6.832 -6.396 -3.731 1.00 0.29 C ATOM 681 CZ TYR A 45 -6.832 -5.903 -2.412 1.00 0.27 C ATOM 682 OH TYR A 45 -7.919 -6.126 -1.592 1.00 0.32 O ATOM 0 H TYR A 45 -1.297 -6.559 -6.357 1.00 0.14 H new ATOM 0 HA TYR A 45 -1.867 -5.699 -3.540 1.00 0.15 H new ATOM 0 HB2 TYR A 45 -3.134 -4.162 -4.961 1.00 0.18 H new ATOM 0 HB3 TYR A 45 -3.659 -5.466 -6.008 1.00 0.18 H new ATOM 0 HD1 TYR A 45 -3.759 -4.407 -2.394 1.00 0.22 H new ATOM 0 HD2 TYR A 45 -5.722 -6.546 -5.579 1.00 0.25 H new ATOM 0 HE1 TYR A 45 -5.721 -4.806 -0.917 1.00 0.25 H new ATOM 0 HE2 TYR A 45 -7.683 -6.948 -4.101 1.00 0.29 H new ATOM 0 HH TYR A 45 -8.598 -6.636 -2.081 1.00 0.32 H new ATOM 692 N ASP A 46 -2.886 -7.927 -3.083 1.00 0.16 N ATOM 693 CA ASP A 46 -3.355 -9.317 -2.794 1.00 0.17 C ATOM 694 C ASP A 46 -4.774 -9.248 -2.225 1.00 0.18 C ATOM 695 O ASP A 46 -4.988 -8.805 -1.114 1.00 0.18 O ATOM 696 CB ASP A 46 -2.425 -9.957 -1.763 1.00 0.19 C ATOM 697 CG ASP A 46 -2.831 -11.415 -1.552 1.00 0.23 C ATOM 698 OD1 ASP A 46 -3.930 -11.764 -1.948 1.00 0.25 O ATOM 699 OD2 ASP A 46 -2.037 -12.157 -0.998 1.00 0.28 O ATOM 0 H ASP A 46 -2.734 -7.348 -2.257 1.00 0.16 H new ATOM 0 HA ASP A 46 -3.349 -9.912 -3.707 1.00 0.17 H new ATOM 0 HB2 ASP A 46 -1.391 -9.901 -2.105 1.00 0.19 H new ATOM 0 HB3 ASP A 46 -2.479 -9.413 -0.820 1.00 0.19 H new ATOM 704 N ASP A 47 -5.744 -9.678 -2.982 1.00 0.19 N ATOM 705 CA ASP A 47 -7.152 -9.637 -2.495 1.00 0.21 C ATOM 706 C ASP A 47 -7.334 -10.599 -1.319 1.00 0.22 C ATOM 707 O ASP A 47 -8.121 -10.359 -0.426 1.00 0.22 O ATOM 708 CB ASP A 47 -8.097 -10.035 -3.631 1.00 0.23 C ATOM 709 CG ASP A 47 -9.543 -9.771 -3.205 1.00 0.26 C ATOM 710 OD1 ASP A 47 -9.799 -9.776 -2.012 1.00 1.06 O ATOM 711 OD2 ASP A 47 -10.370 -9.571 -4.080 1.00 1.12 O ATOM 0 H ASP A 47 -5.622 -10.058 -3.921 1.00 0.19 H new ATOM 0 HA ASP A 47 -7.382 -8.625 -2.163 1.00 0.21 H new ATOM 0 HB2 ASP A 47 -7.862 -9.466 -4.531 1.00 0.23 H new ATOM 0 HB3 ASP A 47 -7.965 -11.089 -3.876 1.00 0.23 H new ATOM 716 N ALA A 48 -6.620 -11.692 -1.314 1.00 0.22 N ATOM 717 CA ALA A 48 -6.766 -12.669 -0.199 1.00 0.24 C ATOM 718 C ALA A 48 -6.323 -12.030 1.122 1.00 0.23 C ATOM 719 O ALA A 48 -6.968 -12.187 2.140 1.00 0.24 O ATOM 720 CB ALA A 48 -5.907 -13.908 -0.490 1.00 0.26 C ATOM 0 H ALA A 48 -5.943 -11.950 -2.033 1.00 0.22 H new ATOM 0 HA ALA A 48 -7.812 -12.963 -0.115 1.00 0.24 H new ATOM 0 HB1 ALA A 48 -6.013 -14.624 0.325 1.00 0.26 H new ATOM 0 HB2 ALA A 48 -6.236 -14.368 -1.422 1.00 0.26 H new ATOM 0 HB3 ALA A 48 -4.862 -13.613 -0.580 1.00 0.26 H new ATOM 726 N THR A 49 -5.220 -11.321 1.119 1.00 0.22 N ATOM 727 CA THR A 49 -4.723 -10.683 2.381 1.00 0.21 C ATOM 728 C THR A 49 -5.041 -9.185 2.387 1.00 0.19 C ATOM 729 O THR A 49 -4.708 -8.484 3.321 1.00 0.18 O ATOM 730 CB THR A 49 -3.205 -10.876 2.486 1.00 0.21 C ATOM 731 OG1 THR A 49 -2.573 -10.218 1.397 1.00 0.22 O ATOM 732 CG2 THR A 49 -2.853 -12.375 2.449 1.00 0.27 C ATOM 0 H THR A 49 -4.641 -11.156 0.296 1.00 0.22 H new ATOM 0 HA THR A 49 -5.220 -11.154 3.230 1.00 0.21 H new ATOM 0 HB THR A 49 -2.858 -10.454 3.429 1.00 0.21 H new ATOM 0 HG1 THR A 49 -1.602 -10.338 1.461 1.00 0.22 H new ATOM 0 HG21 THR A 49 -1.772 -12.497 2.524 1.00 0.27 H new ATOM 0 HG22 THR A 49 -3.335 -12.883 3.285 1.00 0.27 H new ATOM 0 HG23 THR A 49 -3.202 -12.808 1.512 1.00 0.27 H new ATOM 740 N LYS A 50 -5.674 -8.679 1.361 1.00 0.18 N ATOM 741 CA LYS A 50 -5.993 -7.219 1.341 1.00 0.18 C ATOM 742 C LYS A 50 -4.731 -6.432 1.664 1.00 0.15 C ATOM 743 O LYS A 50 -4.768 -5.472 2.407 1.00 0.15 O ATOM 744 CB LYS A 50 -7.029 -6.902 2.414 1.00 0.22 C ATOM 745 CG LYS A 50 -8.309 -7.686 2.160 1.00 0.30 C ATOM 746 CD LYS A 50 -9.316 -7.338 3.257 1.00 0.90 C ATOM 747 CE LYS A 50 -10.630 -8.106 3.045 1.00 1.51 C ATOM 748 NZ LYS A 50 -11.585 -7.227 2.322 1.00 2.36 N ATOM 0 H LYS A 50 -5.982 -9.206 0.544 1.00 0.18 H new ATOM 0 HA LYS A 50 -6.378 -6.952 0.357 1.00 0.18 H new ATOM 0 HB2 LYS A 50 -6.631 -7.151 3.398 1.00 0.22 H new ATOM 0 HB3 LYS A 50 -7.244 -5.833 2.418 1.00 0.22 H new ATOM 0 HG2 LYS A 50 -8.716 -7.439 1.180 1.00 0.30 H new ATOM 0 HG3 LYS A 50 -8.104 -8.757 2.160 1.00 0.30 H new ATOM 0 HD2 LYS A 50 -8.898 -7.583 4.233 1.00 0.90 H new ATOM 0 HD3 LYS A 50 -9.510 -6.265 3.254 1.00 0.90 H new ATOM 0 HE2 LYS A 50 -10.448 -9.016 2.474 1.00 1.51 H new ATOM 0 HE3 LYS A 50 -11.049 -8.410 4.004 1.00 1.51 H new ATOM 0 HZ1 LYS A 50 -12.480 -7.736 2.172 1.00 2.36 H new ATOM 0 HZ2 LYS A 50 -11.764 -6.371 2.885 1.00 2.36 H new ATOM 0 HZ3 LYS A 50 -11.181 -6.958 1.402 1.00 2.36 H new ATOM 762 N THR A 51 -3.612 -6.846 1.137 1.00 0.13 N ATOM 763 CA THR A 51 -2.331 -6.141 1.441 1.00 0.11 C ATOM 764 C THR A 51 -1.728 -5.583 0.160 1.00 0.10 C ATOM 765 O THR A 51 -1.561 -6.279 -0.822 1.00 0.10 O ATOM 766 CB THR A 51 -1.352 -7.143 2.058 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.914 -7.672 3.251 1.00 0.15 O ATOM 768 CG2 THR A 51 -0.036 -6.441 2.389 1.00 0.14 C ATOM 0 H THR A 51 -3.527 -7.644 0.507 1.00 0.13 H new ATOM 0 HA THR A 51 -2.523 -5.321 2.134 1.00 0.11 H new ATOM 0 HB THR A 51 -1.163 -7.949 1.349 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.810 -8.022 3.063 1.00 0.15 H new ATOM 0 HG21 THR A 51 0.658 -7.158 2.828 1.00 0.14 H new ATOM 0 HG22 THR A 51 0.396 -6.029 1.477 1.00 0.14 H new ATOM 0 HG23 THR A 51 -0.222 -5.635 3.099 1.00 0.14 H new ATOM 776 N PHE A 52 -1.369 -4.331 0.180 1.00 0.10 N ATOM 777 CA PHE A 52 -0.737 -3.706 -1.012 1.00 0.09 C ATOM 778 C PHE A 52 0.773 -3.731 -0.784 1.00 0.09 C ATOM 779 O PHE A 52 1.237 -3.448 0.297 1.00 0.09 O ATOM 780 CB PHE A 52 -1.192 -2.245 -1.136 1.00 0.10 C ATOM 781 CG PHE A 52 -2.589 -2.163 -1.707 1.00 0.11 C ATOM 782 CD1 PHE A 52 -2.772 -2.075 -3.101 1.00 0.13 C ATOM 783 CD2 PHE A 52 -3.704 -2.148 -0.848 1.00 0.14 C ATOM 784 CE1 PHE A 52 -4.070 -1.970 -3.635 1.00 0.16 C ATOM 785 CE2 PHE A 52 -5.004 -2.048 -1.383 1.00 0.17 C ATOM 786 CZ PHE A 52 -5.187 -1.957 -2.777 1.00 0.17 C ATOM 0 H PHE A 52 -1.488 -3.709 0.979 1.00 0.10 H new ATOM 0 HA PHE A 52 -1.016 -4.243 -1.919 1.00 0.09 H new ATOM 0 HB2 PHE A 52 -1.166 -1.767 -0.157 1.00 0.10 H new ATOM 0 HB3 PHE A 52 -0.500 -1.697 -1.776 1.00 0.10 H new ATOM 0 HD1 PHE A 52 -1.916 -2.088 -3.760 1.00 0.13 H new ATOM 0 HD2 PHE A 52 -3.563 -2.213 0.221 1.00 0.14 H new ATOM 0 HE1 PHE A 52 -4.210 -1.899 -4.704 1.00 0.16 H new ATOM 0 HE2 PHE A 52 -5.860 -2.041 -0.724 1.00 0.17 H new ATOM 0 HZ PHE A 52 -6.183 -1.877 -3.187 1.00 0.17 H new ATOM 796 N THR A 53 1.549 -4.068 -1.777 1.00 0.09 N ATOM 797 CA THR A 53 3.033 -4.103 -1.596 1.00 0.09 C ATOM 798 C THR A 53 3.678 -3.311 -2.722 1.00 0.10 C ATOM 799 O THR A 53 3.325 -3.455 -3.876 1.00 0.11 O ATOM 800 CB THR A 53 3.525 -5.556 -1.627 1.00 0.10 C ATOM 801 OG1 THR A 53 2.923 -6.273 -0.558 1.00 0.14 O ATOM 802 CG2 THR A 53 5.056 -5.605 -1.477 1.00 0.13 C ATOM 0 H THR A 53 1.221 -4.322 -2.709 1.00 0.09 H new ATOM 0 HA THR A 53 3.303 -3.664 -0.635 1.00 0.09 H new ATOM 0 HB THR A 53 3.250 -6.006 -2.581 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.232 -7.203 -0.573 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.391 -6.642 -1.501 1.00 0.13 H new ATOM 0 HG22 THR A 53 5.520 -5.055 -2.296 1.00 0.13 H new ATOM 0 HG23 THR A 53 5.343 -5.153 -0.528 1.00 0.13 H new ATOM 810 N VAL A 54 4.622 -2.472 -2.390 1.00 0.11 N ATOM 811 CA VAL A 54 5.313 -1.647 -3.424 1.00 0.12 C ATOM 812 C VAL A 54 6.818 -1.887 -3.297 1.00 0.14 C ATOM 813 O VAL A 54 7.372 -1.825 -2.217 1.00 0.16 O ATOM 814 CB VAL A 54 4.978 -0.163 -3.184 1.00 0.14 C ATOM 815 CG1 VAL A 54 5.713 0.345 -1.932 1.00 0.20 C ATOM 816 CG2 VAL A 54 5.357 0.696 -4.426 1.00 0.16 C ATOM 0 H VAL A 54 4.948 -2.321 -1.435 1.00 0.11 H new ATOM 0 HA VAL A 54 4.986 -1.920 -4.427 1.00 0.12 H new ATOM 0 HB VAL A 54 3.904 -0.070 -3.024 1.00 0.14 H new ATOM 0 HG11 VAL A 54 5.471 1.395 -1.769 1.00 0.20 H new ATOM 0 HG12 VAL A 54 5.401 -0.238 -1.065 1.00 0.20 H new ATOM 0 HG13 VAL A 54 6.789 0.238 -2.073 1.00 0.20 H new ATOM 0 HG21 VAL A 54 5.112 1.741 -4.234 1.00 0.16 H new ATOM 0 HG22 VAL A 54 6.426 0.604 -4.620 1.00 0.16 H new ATOM 0 HG23 VAL A 54 4.799 0.346 -5.295 1.00 0.16 H new ATOM 826 N THR A 55 7.479 -2.184 -4.388 1.00 0.16 N ATOM 827 CA THR A 55 8.951 -2.457 -4.338 1.00 0.20 C ATOM 828 C THR A 55 9.700 -1.489 -5.257 1.00 0.23 C ATOM 829 O THR A 55 9.389 -1.357 -6.424 1.00 0.24 O ATOM 830 CB THR A 55 9.193 -3.894 -4.811 1.00 0.23 C ATOM 831 OG1 THR A 55 8.441 -4.785 -3.999 1.00 0.25 O ATOM 832 CG2 THR A 55 10.680 -4.239 -4.695 1.00 0.29 C ATOM 0 H THR A 55 7.061 -2.250 -5.316 1.00 0.16 H new ATOM 0 HA THR A 55 9.314 -2.324 -3.319 1.00 0.20 H new ATOM 0 HB THR A 55 8.884 -3.987 -5.852 1.00 0.23 H new ATOM 0 HG1 THR A 55 8.591 -5.706 -4.298 1.00 0.25 H new ATOM 0 HG21 THR A 55 10.844 -5.262 -5.033 1.00 0.29 H new ATOM 0 HG22 THR A 55 11.261 -3.555 -5.313 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.995 -4.146 -3.656 1.00 0.29 H new ATOM 840 N GLU A 56 10.698 -0.820 -4.740 1.00 0.26 N ATOM 841 CA GLU A 56 11.486 0.130 -5.580 1.00 0.32 C ATOM 842 C GLU A 56 12.581 -0.657 -6.312 1.00 0.38 C ATOM 843 O GLU A 56 12.373 -0.988 -7.467 1.00 1.14 O ATOM 844 CB GLU A 56 12.125 1.207 -4.670 1.00 0.35 C ATOM 845 CG GLU A 56 11.282 2.489 -4.682 1.00 0.96 C ATOM 846 CD GLU A 56 11.755 3.427 -3.570 1.00 1.67 C ATOM 847 OE1 GLU A 56 11.232 3.324 -2.473 1.00 2.28 O ATOM 848 OE2 GLU A 56 12.632 4.233 -3.835 1.00 2.34 O ATOM 849 OXT GLU A 56 13.605 -0.915 -5.702 1.00 1.15 O ATOM 0 H GLU A 56 11.002 -0.891 -3.769 1.00 0.26 H new ATOM 0 HA GLU A 56 10.839 0.620 -6.308 1.00 0.32 H new ATOM 0 HB2 GLU A 56 12.208 0.828 -3.651 1.00 0.35 H new ATOM 0 HB3 GLU A 56 13.137 1.427 -5.011 1.00 0.35 H new ATOM 0 HG2 GLU A 56 11.368 2.984 -5.649 1.00 0.96 H new ATOM 0 HG3 GLU A 56 10.229 2.245 -4.542 1.00 0.96 H new