USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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= -0.578 USER MOD Set 1.2: A 51 THR OG1 : rot 54:sc= 0.628 USER MOD Single : A 1 MET CE :methyl 148:sc= -0.263 (180deg=-1.32!) USER MOD Single : A 1 MET N :NH3+ -144:sc= 0.158 (180deg=-0.249) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.373 (180deg=-1.12) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -1.26 (180deg=-4.36!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -91:sc= -0.348 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 77:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0359 (180deg=-0.656) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0372 K(o=-0.037,f=-1.7!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -2.84! K(o=-2.8!,f=-0.54) USER MOD Single : A 37 ASN : amide:sc= -4.4! C(o=-4.4!,f=-2.2!) USER MOD Single : A 44 THR OG1 : rot -54:sc= 0.327 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0292 USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= -0.0251 (180deg=-0.372) 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 1 N MET A 1 -12.809 -2.858 4.322 1.00 1.26 N ATOM 2 CA MET A 1 -12.235 -3.325 5.615 1.00 0.43 C ATOM 3 C MET A 1 -10.889 -2.631 5.849 1.00 0.41 C ATOM 4 O MET A 1 -10.624 -1.575 5.311 1.00 0.68 O ATOM 5 CB MET A 1 -12.037 -4.844 5.565 1.00 1.24 C ATOM 6 CG MET A 1 -13.404 -5.531 5.528 1.00 1.63 C ATOM 7 SD MET A 1 -13.182 -7.326 5.608 1.00 2.41 S ATOM 8 CE MET A 1 -12.553 -7.419 7.305 1.00 2.91 C ATOM 0 H1 MET A 1 -13.843 -2.787 4.407 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.416 -1.925 4.085 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.569 -3.536 3.571 1.00 1.26 H new ATOM 0 HA MET A 1 -12.914 -3.080 6.431 1.00 0.43 H new ATOM 0 HB2 MET A 1 -11.456 -5.118 4.685 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.473 -5.178 6.436 1.00 1.24 H new ATOM 0 HG2 MET A 1 -14.016 -5.192 6.364 1.00 1.63 H new ATOM 0 HG3 MET A 1 -13.934 -5.260 4.615 1.00 1.63 H new ATOM 0 HE1 MET A 1 -12.869 -8.358 7.759 1.00 2.91 H new ATOM 0 HE2 MET A 1 -11.464 -7.370 7.293 1.00 2.91 H new ATOM 0 HE3 MET A 1 -12.947 -6.585 7.885 1.00 2.91 H new ATOM 20 N THR A 2 -10.034 -3.215 6.649 1.00 0.23 N ATOM 21 CA THR A 2 -8.705 -2.589 6.916 1.00 0.19 C ATOM 22 C THR A 2 -7.689 -3.076 5.879 1.00 0.15 C ATOM 23 O THR A 2 -7.610 -4.252 5.584 1.00 0.20 O ATOM 24 CB THR A 2 -8.226 -2.975 8.317 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.230 -2.645 9.267 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.942 -2.211 8.645 1.00 0.23 C ATOM 0 H THR A 2 -10.200 -4.100 7.129 1.00 0.23 H new ATOM 0 HA THR A 2 -8.800 -1.505 6.851 1.00 0.19 H new ATOM 0 HB THR A 2 -8.030 -4.047 8.353 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.925 -2.893 10.165 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.600 -2.485 9.643 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.172 -2.463 7.916 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.137 -1.139 8.610 1.00 0.23 H new ATOM 34 N TYR A 3 -6.908 -2.177 5.331 1.00 0.10 N ATOM 35 CA TYR A 3 -5.878 -2.565 4.311 1.00 0.08 C ATOM 36 C TYR A 3 -4.488 -2.290 4.883 1.00 0.09 C ATOM 37 O TYR A 3 -4.301 -1.373 5.657 1.00 0.18 O ATOM 38 CB TYR A 3 -6.083 -1.739 3.041 1.00 0.08 C ATOM 39 CG TYR A 3 -7.354 -2.186 2.363 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.574 -1.582 2.692 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.313 -3.205 1.406 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.753 -2.001 2.063 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.491 -3.623 0.777 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.712 -3.022 1.106 1.00 0.15 C ATOM 45 OH TYR A 3 -10.872 -3.436 0.487 1.00 0.19 O ATOM 0 H TYR A 3 -6.939 -1.181 5.548 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.974 -3.624 4.069 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.141 -0.679 3.287 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.234 -1.865 2.369 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.606 -0.794 3.430 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.372 -3.670 1.152 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.694 -1.536 2.316 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.458 -4.409 0.038 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.665 -4.151 -0.150 1.00 0.19 H new ATOM 55 N LYS A 4 -3.513 -3.088 4.518 1.00 0.10 N ATOM 56 CA LYS A 4 -2.122 -2.902 5.039 1.00 0.10 C ATOM 57 C LYS A 4 -1.171 -2.644 3.871 1.00 0.10 C ATOM 58 O LYS A 4 -1.290 -3.241 2.818 1.00 0.11 O ATOM 59 CB LYS A 4 -1.694 -4.178 5.773 1.00 0.12 C ATOM 60 CG LYS A 4 -0.212 -4.085 6.169 1.00 0.23 C ATOM 61 CD LYS A 4 0.166 -5.252 7.102 1.00 0.45 C ATOM 62 CE LYS A 4 -0.149 -4.891 8.558 1.00 1.22 C ATOM 63 NZ LYS A 4 0.689 -3.727 8.968 1.00 1.98 N ATOM 0 H LYS A 4 -3.624 -3.870 3.873 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.092 -2.053 5.722 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.308 -4.319 6.662 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.854 -5.046 5.134 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.412 -4.108 5.276 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.021 -3.135 6.668 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.383 -6.149 6.815 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.227 -5.481 6.998 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -1.206 -4.648 8.664 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.049 -5.744 9.208 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 0.743 -3.687 10.006 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.646 -3.833 8.575 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.263 -2.849 8.609 1.00 1.98 H new ATOM 77 N LEU A 5 -0.220 -1.763 4.060 1.00 0.11 N ATOM 78 CA LEU A 5 0.770 -1.449 2.981 1.00 0.11 C ATOM 79 C LEU A 5 2.177 -1.758 3.494 1.00 0.11 C ATOM 80 O LEU A 5 2.571 -1.310 4.551 1.00 0.12 O ATOM 81 CB LEU A 5 0.668 0.042 2.619 1.00 0.11 C ATOM 82 CG LEU A 5 1.810 0.462 1.673 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.742 -0.340 0.369 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.668 1.953 1.356 1.00 0.13 C ATOM 0 H LEU A 5 -0.085 -1.241 4.926 1.00 0.11 H new ATOM 0 HA LEU A 5 0.562 -2.051 2.096 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.293 0.239 2.144 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.704 0.643 3.527 1.00 0.11 H new ATOM 0 HG LEU A 5 2.767 0.268 2.157 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.554 -0.033 -0.290 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.836 -1.403 0.590 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.787 -0.155 -0.122 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.472 2.261 0.687 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.706 2.133 0.875 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.725 2.528 2.280 1.00 0.13 H new ATOM 96 N ILE A 6 2.944 -2.497 2.735 1.00 0.11 N ATOM 97 CA ILE A 6 4.346 -2.818 3.146 1.00 0.13 C ATOM 98 C ILE A 6 5.287 -2.015 2.258 1.00 0.10 C ATOM 99 O ILE A 6 5.214 -2.080 1.047 1.00 0.10 O ATOM 100 CB ILE A 6 4.617 -4.311 2.955 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.736 -5.115 3.914 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.090 -4.600 3.250 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.818 -6.600 3.557 1.00 0.33 C ATOM 0 H ILE A 6 2.658 -2.896 1.841 1.00 0.11 H new ATOM 0 HA ILE A 6 4.498 -2.568 4.196 1.00 0.13 H new ATOM 0 HB ILE A 6 4.389 -4.596 1.928 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.062 -4.959 4.942 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.704 -4.771 3.851 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.286 -5.664 3.115 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.717 -4.026 2.568 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.318 -4.317 4.278 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.191 -7.173 4.240 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.471 -6.748 2.534 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.851 -6.938 3.642 1.00 0.33 H new ATOM 115 N LEU A 7 6.161 -1.242 2.844 1.00 0.11 N ATOM 116 CA LEU A 7 7.098 -0.409 2.034 1.00 0.12 C ATOM 117 C LEU A 7 8.479 -1.060 1.999 1.00 0.11 C ATOM 118 O LEU A 7 9.159 -1.145 3.003 1.00 0.14 O ATOM 119 CB LEU A 7 7.218 0.969 2.689 1.00 0.16 C ATOM 120 CG LEU A 7 5.878 1.714 2.594 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.907 2.917 3.541 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.631 2.201 1.155 1.00 0.25 C ATOM 0 H LEU A 7 6.267 -1.151 3.854 1.00 0.11 H new ATOM 0 HA LEU A 7 6.717 -0.319 1.017 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.510 0.860 3.734 1.00 0.16 H new ATOM 0 HB3 LEU A 7 8.001 1.547 2.198 1.00 0.16 H new ATOM 0 HG LEU A 7 5.073 1.034 2.874 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.959 3.451 3.479 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.063 2.572 4.563 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.719 3.585 3.256 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.677 2.726 1.107 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.433 2.877 0.857 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.608 1.345 0.480 1.00 0.25 H new ATOM 134 N ASN A 8 8.914 -1.491 0.841 1.00 0.10 N ATOM 135 CA ASN A 8 10.268 -2.108 0.706 1.00 0.11 C ATOM 136 C ASN A 8 11.104 -1.183 -0.178 1.00 0.12 C ATOM 137 O ASN A 8 11.455 -1.522 -1.291 1.00 0.14 O ATOM 138 CB ASN A 8 10.143 -3.478 0.034 1.00 0.12 C ATOM 139 CG ASN A 8 9.256 -4.388 0.886 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.462 -4.515 2.076 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.270 -5.030 0.322 1.00 0.17 N ATOM 0 H ASN A 8 8.381 -1.440 -0.027 1.00 0.10 H new ATOM 0 HA ASN A 8 10.733 -2.238 1.683 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.717 -3.368 -0.963 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.129 -3.926 -0.089 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.672 -5.639 0.881 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.097 -4.923 -0.678 1.00 0.17 H new ATOM 148 N GLY A 9 11.434 -0.019 0.313 1.00 0.14 N ATOM 149 CA GLY A 9 12.256 0.929 -0.488 1.00 0.18 C ATOM 150 C GLY A 9 13.732 0.553 -0.377 1.00 0.20 C ATOM 151 O GLY A 9 14.122 -0.226 0.468 1.00 0.24 O ATOM 0 H GLY A 9 11.168 0.316 1.239 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.942 0.905 -1.532 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.103 1.948 -0.133 1.00 0.18 H new ATOM 155 N LYS A 10 14.559 1.128 -1.202 1.00 0.24 N ATOM 156 CA LYS A 10 16.014 0.831 -1.115 1.00 0.30 C ATOM 157 C LYS A 10 16.538 1.396 0.208 1.00 0.34 C ATOM 158 O LYS A 10 17.388 0.817 0.855 1.00 0.52 O ATOM 159 CB LYS A 10 16.761 1.499 -2.277 1.00 0.38 C ATOM 160 CG LYS A 10 16.412 0.817 -3.632 1.00 1.13 C ATOM 161 CD LYS A 10 15.473 1.707 -4.462 1.00 1.51 C ATOM 162 CE LYS A 10 15.362 1.141 -5.880 1.00 2.19 C ATOM 163 NZ LYS A 10 14.421 1.978 -6.677 1.00 2.71 N ATOM 0 H LYS A 10 14.292 1.789 -1.931 1.00 0.24 H new ATOM 0 HA LYS A 10 16.174 -0.246 -1.167 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.501 2.557 -2.321 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.836 1.442 -2.104 1.00 0.38 H new ATOM 0 HG2 LYS A 10 17.326 0.622 -4.193 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.939 -0.148 -3.448 1.00 1.13 H new ATOM 0 HD2 LYS A 10 14.488 1.750 -3.997 1.00 1.51 H new ATOM 0 HD3 LYS A 10 15.855 2.728 -4.494 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.343 1.126 -6.355 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.009 0.110 -5.845 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 13.636 1.388 -7.019 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.045 2.742 -6.080 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.924 2.389 -7.489 1.00 2.71 H new ATOM 177 N THR A 11 16.030 2.543 0.597 1.00 0.41 N ATOM 178 CA THR A 11 16.480 3.195 1.870 1.00 0.53 C ATOM 179 C THR A 11 15.296 3.352 2.828 1.00 0.44 C ATOM 180 O THR A 11 15.471 3.458 4.026 1.00 0.49 O ATOM 181 CB THR A 11 17.043 4.579 1.543 1.00 0.71 C ATOM 182 OG1 THR A 11 18.098 4.448 0.603 1.00 0.78 O ATOM 183 CG2 THR A 11 17.569 5.232 2.820 1.00 0.92 C ATOM 0 H THR A 11 15.317 3.059 0.082 1.00 0.41 H new ATOM 0 HA THR A 11 17.243 2.576 2.343 1.00 0.53 H new ATOM 0 HB THR A 11 16.256 5.202 1.119 1.00 0.71 H new ATOM 0 HG1 THR A 11 18.459 5.334 0.391 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.970 6.218 2.586 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.756 5.332 3.539 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.357 4.612 3.248 1.00 0.92 H new ATOM 191 N LEU A 12 14.089 3.366 2.314 1.00 0.33 N ATOM 192 CA LEU A 12 12.887 3.514 3.200 1.00 0.30 C ATOM 193 C LEU A 12 12.230 2.151 3.406 1.00 0.30 C ATOM 194 O LEU A 12 11.799 1.517 2.464 1.00 0.60 O ATOM 195 CB LEU A 12 11.883 4.475 2.548 1.00 0.35 C ATOM 196 CG LEU A 12 10.584 4.533 3.371 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.894 4.880 4.835 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.666 5.607 2.778 1.00 0.55 C ATOM 0 H LEU A 12 13.883 3.281 1.319 1.00 0.33 H new ATOM 0 HA LEU A 12 13.198 3.914 4.165 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.319 5.471 2.474 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.663 4.147 1.532 1.00 0.35 H new ATOM 0 HG LEU A 12 10.095 3.560 3.337 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.965 4.917 5.405 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.549 4.119 5.259 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.388 5.851 4.882 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.743 5.655 3.355 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.167 6.574 2.814 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.434 5.356 1.743 1.00 0.55 H new ATOM 210 N LYS A 13 12.136 1.701 4.633 1.00 0.20 N ATOM 211 CA LYS A 13 11.491 0.380 4.913 1.00 0.18 C ATOM 212 C LYS A 13 10.491 0.541 6.060 1.00 0.21 C ATOM 213 O LYS A 13 10.809 1.062 7.110 1.00 0.29 O ATOM 214 CB LYS A 13 12.564 -0.634 5.304 1.00 0.20 C ATOM 215 CG LYS A 13 13.413 -0.964 4.075 1.00 0.28 C ATOM 216 CD LYS A 13 14.491 -1.980 4.454 1.00 0.81 C ATOM 217 CE LYS A 13 15.337 -2.306 3.223 1.00 1.32 C ATOM 218 NZ LYS A 13 16.355 -3.334 3.578 1.00 2.02 N ATOM 0 H LYS A 13 12.480 2.194 5.457 1.00 0.20 H new ATOM 0 HA LYS A 13 10.969 0.028 4.023 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.192 -0.229 6.097 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.101 -1.540 5.695 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.782 -1.366 3.282 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.875 -0.057 3.685 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.122 -1.578 5.247 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.030 -2.888 4.843 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.700 -2.672 2.418 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.828 -1.404 2.857 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.931 -3.556 2.741 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.969 -2.968 4.333 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.877 -4.197 3.908 1.00 2.02 H new ATOM 232 N GLY A 14 9.289 0.093 5.861 1.00 0.19 N ATOM 233 CA GLY A 14 8.277 0.222 6.946 1.00 0.24 C ATOM 234 C GLY A 14 6.917 -0.285 6.475 1.00 0.20 C ATOM 235 O GLY A 14 6.772 -0.811 5.389 1.00 0.19 O ATOM 0 H GLY A 14 8.962 -0.353 5.004 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.599 -0.344 7.820 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.196 1.265 7.253 1.00 0.24 H new ATOM 239 N GLU A 15 5.913 -0.113 7.292 1.00 0.19 N ATOM 240 CA GLU A 15 4.545 -0.562 6.915 1.00 0.18 C ATOM 241 C GLU A 15 3.508 0.340 7.591 1.00 0.18 C ATOM 242 O GLU A 15 3.786 1.004 8.568 1.00 0.24 O ATOM 243 CB GLU A 15 4.339 -2.018 7.352 1.00 0.23 C ATOM 244 CG GLU A 15 4.658 -2.171 8.845 1.00 0.43 C ATOM 245 CD GLU A 15 6.175 -2.149 9.055 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.889 -2.508 8.134 1.00 1.51 O ATOM 247 OE2 GLU A 15 6.596 -1.775 10.137 1.00 1.68 O ATOM 0 H GLU A 15 5.984 0.323 8.211 1.00 0.19 H new ATOM 0 HA GLU A 15 4.426 -0.497 5.833 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.310 -2.322 7.159 1.00 0.23 H new ATOM 0 HB3 GLU A 15 4.981 -2.676 6.766 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.191 -1.365 9.411 1.00 0.43 H new ATOM 0 HG3 GLU A 15 4.243 -3.106 9.221 1.00 0.43 H new ATOM 254 N THR A 16 2.315 0.362 7.070 1.00 0.16 N ATOM 255 CA THR A 16 1.248 1.216 7.670 1.00 0.17 C ATOM 256 C THR A 16 -0.115 0.601 7.373 1.00 0.16 C ATOM 257 O THR A 16 -0.231 -0.327 6.597 1.00 0.25 O ATOM 258 CB THR A 16 1.321 2.627 7.078 1.00 0.18 C ATOM 259 OG1 THR A 16 0.227 3.397 7.558 1.00 0.34 O ATOM 260 CG2 THR A 16 1.261 2.547 5.554 1.00 0.30 C ATOM 0 H THR A 16 2.029 -0.176 6.252 1.00 0.16 H new ATOM 0 HA THR A 16 1.392 1.276 8.749 1.00 0.17 H new ATOM 0 HB THR A 16 2.257 3.099 7.377 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.529 3.313 6.940 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.313 3.552 5.135 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.101 1.957 5.187 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.326 2.075 5.251 1.00 0.30 H new ATOM 268 N THR A 17 -1.154 1.104 7.990 1.00 0.15 N ATOM 269 CA THR A 17 -2.523 0.553 7.760 1.00 0.14 C ATOM 270 C THR A 17 -3.507 1.709 7.609 1.00 0.15 C ATOM 271 O THR A 17 -3.259 2.814 8.048 1.00 0.21 O ATOM 272 CB THR A 17 -2.931 -0.302 8.962 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.960 0.511 10.128 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.923 -1.435 9.154 1.00 0.20 C ATOM 0 H THR A 17 -1.111 1.881 8.650 1.00 0.15 H new ATOM 0 HA THR A 17 -2.528 -0.057 6.857 1.00 0.14 H new ATOM 0 HB THR A 17 -3.919 -0.727 8.787 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.223 -0.033 10.900 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.216 -2.042 10.011 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.900 -2.057 8.259 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.933 -1.015 9.329 1.00 0.20 H new ATOM 282 N THR A 18 -4.625 1.461 6.992 1.00 0.13 N ATOM 283 CA THR A 18 -5.630 2.544 6.811 1.00 0.16 C ATOM 284 C THR A 18 -7.010 1.917 6.618 1.00 0.14 C ATOM 285 O THR A 18 -7.131 0.752 6.294 1.00 0.12 O ATOM 286 CB THR A 18 -5.255 3.390 5.581 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.983 4.610 5.618 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.589 2.638 4.284 1.00 0.18 C ATOM 0 H THR A 18 -4.888 0.555 6.604 1.00 0.13 H new ATOM 0 HA THR A 18 -5.647 3.188 7.690 1.00 0.16 H new ATOM 0 HB THR A 18 -4.184 3.589 5.602 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.748 5.155 4.838 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.316 3.253 3.426 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.031 1.702 4.252 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.657 2.424 4.252 1.00 0.18 H new ATOM 296 N GLU A 19 -8.052 2.683 6.804 1.00 0.17 N ATOM 297 CA GLU A 19 -9.433 2.144 6.623 1.00 0.19 C ATOM 298 C GLU A 19 -9.952 2.601 5.261 1.00 0.20 C ATOM 299 O GLU A 19 -9.845 3.758 4.905 1.00 0.28 O ATOM 300 CB GLU A 19 -10.337 2.692 7.731 1.00 0.27 C ATOM 301 CG GLU A 19 -11.754 2.132 7.569 1.00 1.13 C ATOM 302 CD GLU A 19 -12.650 2.682 8.680 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.121 3.303 9.588 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.849 2.470 8.607 1.00 2.16 O ATOM 0 H GLU A 19 -8.006 3.665 7.075 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.427 1.055 6.673 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.937 2.418 8.708 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.359 3.781 7.689 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.156 2.407 6.594 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.733 1.043 7.610 1.00 1.13 H new ATOM 311 N ALA A 20 -10.507 1.706 4.487 1.00 0.20 N ATOM 312 CA ALA A 20 -11.020 2.099 3.142 1.00 0.24 C ATOM 313 C ALA A 20 -12.242 1.249 2.792 1.00 0.28 C ATOM 314 O ALA A 20 -12.309 0.076 3.108 1.00 0.39 O ATOM 315 CB ALA A 20 -9.924 1.871 2.100 1.00 0.25 C ATOM 0 H ALA A 20 -10.627 0.722 4.727 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.304 3.151 3.152 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.293 2.157 1.115 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.053 2.476 2.350 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.644 0.818 2.091 1.00 0.25 H new ATOM 321 N VAL A 21 -13.216 1.839 2.157 1.00 0.27 N ATOM 322 CA VAL A 21 -14.448 1.080 1.800 1.00 0.33 C ATOM 323 C VAL A 21 -14.116 -0.065 0.840 1.00 0.29 C ATOM 324 O VAL A 21 -14.776 -1.084 0.831 1.00 0.38 O ATOM 325 CB VAL A 21 -15.455 2.031 1.146 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.817 3.139 2.136 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.842 2.662 -0.110 1.00 0.55 C ATOM 0 H VAL A 21 -13.212 2.817 1.869 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.878 0.655 2.707 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.348 1.471 0.868 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.534 3.819 1.675 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.258 2.698 3.030 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.918 3.691 2.409 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.565 3.337 -0.568 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.947 3.221 0.163 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.577 1.878 -0.819 1.00 0.55 H new ATOM 337 N ASP A 22 -13.111 0.091 0.021 1.00 0.23 N ATOM 338 CA ASP A 22 -12.774 -1.002 -0.938 1.00 0.24 C ATOM 339 C ASP A 22 -11.323 -0.871 -1.403 1.00 0.20 C ATOM 340 O ASP A 22 -10.605 0.023 -1.000 1.00 0.26 O ATOM 341 CB ASP A 22 -13.707 -0.918 -2.149 1.00 0.27 C ATOM 342 CG ASP A 22 -13.432 0.376 -2.917 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.800 1.254 -2.354 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.857 0.466 -4.058 1.00 1.16 O ATOM 0 H ASP A 22 -12.515 0.917 -0.027 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.899 -1.963 -0.440 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.554 -1.779 -2.800 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.747 -0.946 -1.823 1.00 0.27 H new ATOM 349 N ALA A 23 -10.887 -1.772 -2.239 1.00 0.19 N ATOM 350 CA ALA A 23 -9.481 -1.732 -2.728 1.00 0.18 C ATOM 351 C ALA A 23 -9.273 -0.542 -3.668 1.00 0.19 C ATOM 352 O ALA A 23 -8.246 0.107 -3.635 1.00 0.26 O ATOM 353 CB ALA A 23 -9.171 -3.028 -3.479 1.00 0.23 C ATOM 0 H ALA A 23 -11.449 -2.540 -2.607 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.814 -1.625 -1.873 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.142 -3.003 -3.839 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.300 -3.877 -2.808 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.849 -3.129 -4.326 1.00 0.23 H new ATOM 359 N ALA A 24 -10.222 -0.250 -4.519 1.00 0.22 N ATOM 360 CA ALA A 24 -10.048 0.891 -5.464 1.00 0.24 C ATOM 361 C ALA A 24 -9.724 2.166 -4.685 1.00 0.22 C ATOM 362 O ALA A 24 -8.927 2.972 -5.119 1.00 0.27 O ATOM 363 CB ALA A 24 -11.331 1.094 -6.271 1.00 0.29 C ATOM 0 H ALA A 24 -11.107 -0.751 -4.600 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.226 0.668 -6.144 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.199 1.928 -6.960 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.553 0.189 -6.836 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.157 1.310 -5.593 1.00 0.29 H new ATOM 369 N THR A 25 -10.307 2.357 -3.525 1.00 0.20 N ATOM 370 CA THR A 25 -10.013 3.561 -2.704 1.00 0.21 C ATOM 371 C THR A 25 -8.598 3.469 -2.137 1.00 0.17 C ATOM 372 O THR A 25 -7.872 4.441 -2.079 1.00 0.23 O ATOM 373 CB THR A 25 -11.035 3.656 -1.571 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.338 3.783 -2.123 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.730 4.866 -0.684 1.00 0.36 C ATOM 0 H THR A 25 -10.984 1.716 -3.111 1.00 0.20 H new ATOM 0 HA THR A 25 -10.080 4.455 -3.324 1.00 0.21 H new ATOM 0 HB THR A 25 -10.980 2.753 -0.963 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.645 2.909 -2.442 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.465 4.923 0.119 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.733 4.762 -0.257 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.775 5.776 -1.282 1.00 0.36 H new ATOM 383 N ALA A 26 -8.204 2.294 -1.715 1.00 0.12 N ATOM 384 CA ALA A 26 -6.842 2.111 -1.144 1.00 0.12 C ATOM 385 C ALA A 26 -5.798 2.460 -2.207 1.00 0.13 C ATOM 386 O ALA A 26 -4.779 3.057 -1.920 1.00 0.18 O ATOM 387 CB ALA A 26 -6.688 0.649 -0.713 1.00 0.12 C ATOM 0 H ALA A 26 -8.775 1.449 -1.743 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.699 2.763 -0.282 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.694 0.497 -0.292 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.441 0.410 0.038 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.819 -0.001 -1.578 1.00 0.12 H new ATOM 393 N GLU A 27 -6.037 2.078 -3.419 1.00 0.13 N ATOM 394 CA GLU A 27 -5.033 2.383 -4.478 1.00 0.17 C ATOM 395 C GLU A 27 -4.829 3.893 -4.589 1.00 0.18 C ATOM 396 O GLU A 27 -3.719 4.371 -4.718 1.00 0.27 O ATOM 397 CB GLU A 27 -5.527 1.844 -5.823 1.00 0.21 C ATOM 398 CG GLU A 27 -5.449 0.317 -5.826 1.00 0.30 C ATOM 399 CD GLU A 27 -5.944 -0.219 -7.170 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.489 0.561 -7.933 1.00 1.03 O ATOM 401 OE2 GLU A 27 -5.774 -1.404 -7.412 1.00 1.06 O ATOM 0 H GLU A 27 -6.869 1.575 -3.728 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.087 1.910 -4.214 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.553 2.166 -6.000 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.921 2.250 -6.633 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.423 -0.005 -5.650 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.054 -0.090 -5.016 1.00 0.30 H new ATOM 408 N LYS A 28 -5.888 4.646 -4.556 1.00 0.17 N ATOM 409 CA LYS A 28 -5.764 6.124 -4.676 1.00 0.21 C ATOM 410 C LYS A 28 -5.113 6.717 -3.420 1.00 0.19 C ATOM 411 O LYS A 28 -4.286 7.603 -3.498 1.00 0.23 O ATOM 412 CB LYS A 28 -7.167 6.703 -4.837 1.00 0.28 C ATOM 413 CG LYS A 28 -7.803 6.116 -6.096 1.00 1.25 C ATOM 414 CD LYS A 28 -9.216 6.670 -6.268 1.00 1.32 C ATOM 415 CE LYS A 28 -9.915 5.908 -7.392 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.095 5.999 -8.633 1.00 2.67 N ATOM 0 H LYS A 28 -6.842 4.300 -4.450 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.139 6.370 -5.534 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.774 6.468 -3.963 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.120 7.790 -4.910 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.198 6.361 -6.969 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.835 5.029 -6.025 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.776 6.568 -5.339 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.177 7.734 -6.502 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.052 4.864 -7.109 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.907 6.324 -7.567 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -9.688 5.776 -9.458 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -8.716 6.963 -8.729 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.308 5.321 -8.579 1.00 2.67 H new ATOM 430 N VAL A 29 -5.506 6.256 -2.264 1.00 0.18 N ATOM 431 CA VAL A 29 -4.943 6.816 -1.000 1.00 0.18 C ATOM 432 C VAL A 29 -3.469 6.422 -0.827 1.00 0.15 C ATOM 433 O VAL A 29 -2.618 7.261 -0.605 1.00 0.18 O ATOM 434 CB VAL A 29 -5.761 6.280 0.182 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.071 6.626 1.505 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.156 6.909 0.155 1.00 0.23 C ATOM 0 H VAL A 29 -6.194 5.514 -2.139 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.998 7.904 -1.040 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.840 5.196 0.099 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.662 6.240 2.335 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.078 6.176 1.526 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.981 7.708 1.596 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.742 6.531 0.993 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.068 7.993 0.233 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.653 6.652 -0.780 1.00 0.23 H new ATOM 446 N PHE A 30 -3.163 5.159 -0.899 1.00 0.10 N ATOM 447 CA PHE A 30 -1.743 4.742 -0.706 1.00 0.09 C ATOM 448 C PHE A 30 -0.861 5.397 -1.767 1.00 0.10 C ATOM 449 O PHE A 30 0.266 5.767 -1.500 1.00 0.15 O ATOM 450 CB PHE A 30 -1.601 3.218 -0.798 1.00 0.10 C ATOM 451 CG PHE A 30 -2.087 2.558 0.482 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.492 2.868 1.720 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.131 1.629 0.430 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.948 2.246 2.889 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.583 1.009 1.602 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.991 1.319 2.831 1.00 0.10 C ATOM 0 H PHE A 30 -3.823 4.403 -1.081 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.427 5.063 0.287 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.174 2.844 -1.647 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.559 2.954 -0.976 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.685 3.584 1.768 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.591 1.389 -0.517 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.492 2.484 3.838 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.389 0.291 1.557 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.340 0.842 3.735 1.00 0.10 H new ATOM 466 N LYS A 31 -1.351 5.556 -2.962 1.00 0.10 N ATOM 467 CA LYS A 31 -0.511 6.198 -4.005 1.00 0.12 C ATOM 468 C LYS A 31 -0.142 7.604 -3.546 1.00 0.13 C ATOM 469 O LYS A 31 0.981 8.042 -3.701 1.00 0.16 O ATOM 470 CB LYS A 31 -1.273 6.275 -5.328 1.00 0.13 C ATOM 471 CG LYS A 31 -0.335 6.809 -6.414 1.00 0.21 C ATOM 472 CD LYS A 31 -0.994 6.663 -7.788 1.00 0.67 C ATOM 473 CE LYS A 31 -2.285 7.488 -7.839 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.613 7.805 -9.258 1.00 2.07 N ATOM 0 H LYS A 31 -2.285 5.273 -3.259 1.00 0.10 H new ATOM 0 HA LYS A 31 0.391 5.605 -4.156 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.647 5.289 -5.605 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.140 6.927 -5.225 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.101 7.856 -6.222 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.608 6.263 -6.393 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.308 6.996 -8.567 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.215 5.614 -7.985 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -3.103 6.933 -7.380 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.165 8.408 -7.268 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.489 8.365 -9.295 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.835 8.351 -9.681 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.744 6.921 -9.790 1.00 2.07 H new ATOM 488 N GLN A 32 -1.072 8.319 -2.968 1.00 0.13 N ATOM 489 CA GLN A 32 -0.760 9.692 -2.489 1.00 0.16 C ATOM 490 C GLN A 32 0.201 9.593 -1.308 1.00 0.16 C ATOM 491 O GLN A 32 1.176 10.312 -1.220 1.00 0.19 O ATOM 492 CB GLN A 32 -2.051 10.375 -2.029 1.00 0.19 C ATOM 493 CG GLN A 32 -2.937 10.681 -3.237 1.00 0.28 C ATOM 494 CD GLN A 32 -4.304 11.174 -2.754 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.722 10.862 -1.656 1.00 1.84 O ATOM 496 NE2 GLN A 32 -5.021 11.939 -3.531 1.00 1.77 N ATOM 0 H GLN A 32 -2.031 8.010 -2.809 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.308 10.272 -3.294 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.584 9.731 -1.330 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.815 11.297 -1.497 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.466 11.438 -3.865 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -3.056 9.788 -3.850 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.671 12.201 -4.452 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -5.931 12.275 -3.217 1.00 1.77 H new ATOM 505 N TYR A 33 -0.070 8.697 -0.399 1.00 0.14 N ATOM 506 CA TYR A 33 0.820 8.531 0.780 1.00 0.15 C ATOM 507 C TYR A 33 2.223 8.151 0.310 1.00 0.16 C ATOM 508 O TYR A 33 3.209 8.723 0.734 1.00 0.19 O ATOM 509 CB TYR A 33 0.262 7.440 1.694 1.00 0.17 C ATOM 510 CG TYR A 33 1.148 7.299 2.907 1.00 0.19 C ATOM 511 CD1 TYR A 33 0.897 8.073 4.046 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.224 6.403 2.893 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.719 7.951 5.171 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.046 6.281 4.020 1.00 0.25 C ATOM 515 CZ TYR A 33 2.794 7.055 5.159 1.00 0.26 C ATOM 516 OH TYR A 33 3.604 6.935 6.269 1.00 0.30 O ATOM 0 H TYR A 33 -0.874 8.070 -0.424 1.00 0.14 H new ATOM 0 HA TYR A 33 0.870 9.468 1.334 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.754 7.691 1.999 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.209 6.493 1.157 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.068 8.765 4.056 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.420 5.807 2.014 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.524 8.548 6.049 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.875 5.589 4.011 1.00 0.25 H new ATOM 0 HH TYR A 33 4.302 6.269 6.094 1.00 0.30 H new ATOM 526 N ALA A 34 2.321 7.189 -0.566 1.00 0.15 N ATOM 527 CA ALA A 34 3.660 6.771 -1.067 1.00 0.18 C ATOM 528 C ALA A 34 4.332 7.958 -1.761 1.00 0.20 C ATOM 529 O ALA A 34 5.508 8.208 -1.583 1.00 0.25 O ATOM 530 CB ALA A 34 3.490 5.609 -2.052 1.00 0.20 C ATOM 0 H ALA A 34 1.531 6.675 -0.956 1.00 0.15 H new ATOM 0 HA ALA A 34 4.285 6.445 -0.235 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.468 5.299 -2.422 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.011 4.771 -1.546 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.870 5.930 -2.889 1.00 0.20 H new ATOM 536 N ASN A 35 3.594 8.697 -2.544 1.00 0.20 N ATOM 537 CA ASN A 35 4.200 9.868 -3.232 1.00 0.25 C ATOM 538 C ASN A 35 4.729 10.832 -2.174 1.00 0.26 C ATOM 539 O ASN A 35 5.788 11.410 -2.315 1.00 0.33 O ATOM 540 CB ASN A 35 3.143 10.576 -4.083 1.00 0.29 C ATOM 541 CG ASN A 35 2.775 9.699 -5.281 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.936 10.064 -6.081 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.371 8.549 -5.441 1.00 1.23 N ATOM 0 H ASN A 35 2.604 8.541 -2.735 1.00 0.20 H new ATOM 0 HA ASN A 35 5.011 9.537 -3.880 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.256 10.780 -3.483 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.523 11.538 -4.427 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.133 7.957 -6.237 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.075 8.242 -4.770 1.00 1.23 H new ATOM 550 N ASP A 36 3.996 11.004 -1.109 1.00 0.26 N ATOM 551 CA ASP A 36 4.447 11.925 -0.032 1.00 0.30 C ATOM 552 C ASP A 36 5.739 11.389 0.582 1.00 0.32 C ATOM 553 O ASP A 36 6.515 12.128 1.155 1.00 0.45 O ATOM 554 CB ASP A 36 3.366 12.013 1.047 1.00 0.38 C ATOM 555 CG ASP A 36 2.156 12.772 0.499 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.322 13.489 -0.475 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.084 12.623 1.061 1.00 1.29 O ATOM 0 H ASP A 36 3.101 10.544 -0.939 1.00 0.26 H new ATOM 0 HA ASP A 36 4.625 12.917 -0.448 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.069 11.012 1.361 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.758 12.521 1.928 1.00 0.38 H new ATOM 562 N ASN A 37 5.980 10.106 0.476 1.00 0.33 N ATOM 563 CA ASN A 37 7.223 9.519 1.059 1.00 0.40 C ATOM 564 C ASN A 37 8.288 9.396 -0.031 1.00 0.42 C ATOM 565 O ASN A 37 9.349 8.848 0.191 1.00 0.59 O ATOM 566 CB ASN A 37 6.918 8.123 1.610 1.00 0.43 C ATOM 567 CG ASN A 37 5.965 8.228 2.803 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.325 7.261 3.168 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.840 9.364 3.433 1.00 0.59 N ATOM 0 H ASN A 37 5.366 9.438 0.009 1.00 0.33 H new ATOM 0 HA ASN A 37 7.584 10.164 1.860 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.472 7.505 0.831 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.843 7.633 1.915 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.207 9.439 4.229 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.376 10.177 3.129 1.00 0.59 H new ATOM 576 N GLY A 38 8.028 9.908 -1.204 1.00 0.32 N ATOM 577 CA GLY A 38 9.043 9.825 -2.291 1.00 0.38 C ATOM 578 C GLY A 38 9.221 8.373 -2.740 1.00 0.39 C ATOM 579 O GLY A 38 10.302 7.971 -3.123 1.00 0.72 O ATOM 0 H GLY A 38 7.159 10.379 -1.455 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.732 10.439 -3.136 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.995 10.224 -1.941 1.00 0.38 H new ATOM 583 N VAL A 39 8.176 7.580 -2.707 1.00 0.24 N ATOM 584 CA VAL A 39 8.282 6.150 -3.143 1.00 0.22 C ATOM 585 C VAL A 39 7.495 5.968 -4.445 1.00 0.25 C ATOM 586 O VAL A 39 6.323 6.282 -4.517 1.00 0.40 O ATOM 587 CB VAL A 39 7.685 5.250 -2.059 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.789 3.792 -2.497 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.456 5.442 -0.753 1.00 0.32 C ATOM 0 H VAL A 39 7.248 7.864 -2.394 1.00 0.24 H new ATOM 0 HA VAL A 39 9.327 5.885 -3.303 1.00 0.22 H new ATOM 0 HB VAL A 39 6.638 5.513 -1.906 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.364 3.149 -1.726 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.241 3.652 -3.429 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.836 3.532 -2.650 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.030 4.801 0.019 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.503 5.179 -0.906 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.386 6.483 -0.439 1.00 0.32 H new ATOM 599 N ASP A 40 8.120 5.456 -5.475 1.00 0.27 N ATOM 600 CA ASP A 40 7.386 5.256 -6.764 1.00 0.29 C ATOM 601 C ASP A 40 7.990 4.097 -7.566 1.00 0.26 C ATOM 602 O ASP A 40 9.042 4.226 -8.160 1.00 0.36 O ATOM 603 CB ASP A 40 7.458 6.539 -7.594 1.00 0.39 C ATOM 604 CG ASP A 40 6.597 7.620 -6.935 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.508 7.292 -6.493 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.038 8.756 -6.890 1.00 1.21 O ATOM 0 H ASP A 40 9.099 5.169 -5.481 1.00 0.27 H new ATOM 0 HA ASP A 40 6.348 5.015 -6.536 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.491 6.878 -7.671 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.109 6.349 -8.609 1.00 0.39 H new ATOM 611 N GLY A 41 7.346 2.958 -7.572 1.00 0.20 N ATOM 612 CA GLY A 41 7.913 1.794 -8.320 1.00 0.22 C ATOM 613 C GLY A 41 6.805 0.828 -8.749 1.00 0.18 C ATOM 614 O GLY A 41 5.825 1.229 -9.346 1.00 0.26 O ATOM 0 H GLY A 41 6.461 2.783 -7.097 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.452 2.149 -9.199 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.635 1.270 -7.693 1.00 0.22 H new ATOM 618 N GLU A 42 6.957 -0.445 -8.483 1.00 0.13 N ATOM 619 CA GLU A 42 5.917 -1.431 -8.912 1.00 0.15 C ATOM 620 C GLU A 42 4.923 -1.673 -7.779 1.00 0.14 C ATOM 621 O GLU A 42 5.300 -1.922 -6.653 1.00 0.18 O ATOM 622 CB GLU A 42 6.596 -2.752 -9.273 1.00 0.21 C ATOM 623 CG GLU A 42 7.461 -2.560 -10.521 1.00 0.31 C ATOM 624 CD GLU A 42 8.690 -1.721 -10.164 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.030 -1.671 -8.993 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.272 -1.144 -11.067 1.00 2.07 O ATOM 0 H GLU A 42 7.755 -0.844 -7.988 1.00 0.13 H new ATOM 0 HA GLU A 42 5.385 -1.034 -9.777 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.211 -3.096 -8.441 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.845 -3.521 -9.453 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.770 -3.528 -10.915 1.00 0.31 H new ATOM 0 HG3 GLU A 42 6.885 -2.066 -11.304 1.00 0.31 H new ATOM 633 N TRP A 43 3.653 -1.601 -8.077 1.00 0.13 N ATOM 634 CA TRP A 43 2.607 -1.823 -7.032 1.00 0.11 C ATOM 635 C TRP A 43 1.980 -3.207 -7.197 1.00 0.11 C ATOM 636 O TRP A 43 1.701 -3.648 -8.294 1.00 0.13 O ATOM 637 CB TRP A 43 1.511 -0.771 -7.196 1.00 0.12 C ATOM 638 CG TRP A 43 2.006 0.554 -6.727 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.780 1.399 -7.446 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.767 1.202 -5.450 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.024 2.530 -6.688 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.420 2.455 -5.448 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.050 0.824 -4.304 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.363 3.305 -4.346 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.989 1.674 -3.191 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.643 2.914 -3.211 1.00 0.12 C ATOM 0 H TRP A 43 3.291 -1.396 -9.008 1.00 0.13 H new ATOM 0 HA TRP A 43 3.068 -1.749 -6.047 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.210 -0.707 -8.242 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.628 -1.061 -6.627 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.147 1.220 -8.446 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.582 3.323 -7.006 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.542 -0.129 -4.280 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.870 4.258 -4.367 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.436 1.372 -2.314 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.591 3.567 -2.352 1.00 0.12 H new ATOM 657 N THR A 44 1.735 -3.887 -6.106 1.00 0.10 N ATOM 658 CA THR A 44 1.100 -5.238 -6.165 1.00 0.10 C ATOM 659 C THR A 44 -0.003 -5.287 -5.108 1.00 0.11 C ATOM 660 O THR A 44 0.092 -4.647 -4.080 1.00 0.22 O ATOM 661 CB THR A 44 2.149 -6.311 -5.866 1.00 0.12 C ATOM 662 OG1 THR A 44 2.837 -5.974 -4.672 1.00 0.22 O ATOM 663 CG2 THR A 44 3.142 -6.394 -7.024 1.00 0.22 C ATOM 0 H THR A 44 1.951 -3.559 -5.165 1.00 0.10 H new ATOM 0 HA THR A 44 0.684 -5.421 -7.156 1.00 0.10 H new ATOM 0 HB THR A 44 1.658 -7.277 -5.744 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.196 -5.065 -4.747 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.888 -7.159 -6.809 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.611 -6.652 -7.940 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.636 -5.430 -7.150 1.00 0.22 H new ATOM 671 N TYR A 45 -1.062 -6.018 -5.357 1.00 0.09 N ATOM 672 CA TYR A 45 -2.190 -6.083 -4.373 1.00 0.09 C ATOM 673 C TYR A 45 -2.662 -7.528 -4.205 1.00 0.10 C ATOM 674 O TYR A 45 -2.839 -8.254 -5.163 1.00 0.10 O ATOM 675 CB TYR A 45 -3.341 -5.215 -4.892 1.00 0.10 C ATOM 676 CG TYR A 45 -4.572 -5.411 -4.033 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.585 -4.946 -2.713 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.699 -6.056 -4.559 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.724 -5.125 -1.919 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.837 -6.234 -3.764 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.850 -5.768 -2.446 1.00 0.11 C ATOM 682 OH TYR A 45 -7.973 -5.943 -1.665 1.00 0.12 O ATOM 0 H TYR A 45 -1.195 -6.574 -6.201 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.854 -5.716 -3.403 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.047 -4.166 -4.884 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.565 -5.476 -5.926 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.716 -4.449 -2.307 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.690 -6.416 -5.577 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.734 -4.767 -0.900 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.706 -6.732 -4.169 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.663 -6.406 -2.184 1.00 0.12 H new ATOM 692 N ASP A 46 -2.874 -7.940 -2.978 1.00 0.10 N ATOM 693 CA ASP A 46 -3.347 -9.334 -2.699 1.00 0.12 C ATOM 694 C ASP A 46 -4.768 -9.272 -2.132 1.00 0.13 C ATOM 695 O ASP A 46 -4.985 -8.827 -1.023 1.00 0.19 O ATOM 696 CB ASP A 46 -2.418 -9.988 -1.675 1.00 0.13 C ATOM 697 CG ASP A 46 -2.861 -11.430 -1.420 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.005 -11.740 -1.714 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.051 -12.201 -0.934 1.00 0.21 O ATOM 0 H ASP A 46 -2.738 -7.363 -2.148 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.342 -9.919 -3.619 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.391 -9.973 -2.040 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.434 -9.423 -0.743 1.00 0.13 H new ATOM 704 N ASP A 47 -5.737 -9.712 -2.887 1.00 0.17 N ATOM 705 CA ASP A 47 -7.149 -9.681 -2.410 1.00 0.20 C ATOM 706 C ASP A 47 -7.331 -10.615 -1.208 1.00 0.22 C ATOM 707 O ASP A 47 -8.145 -10.371 -0.340 1.00 0.31 O ATOM 708 CB ASP A 47 -8.069 -10.137 -3.543 1.00 0.26 C ATOM 709 CG ASP A 47 -9.528 -9.934 -3.131 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.764 -9.696 -1.958 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.384 -10.019 -3.996 1.00 1.16 O ATOM 0 H ASP A 47 -5.609 -10.096 -3.823 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.397 -8.664 -2.107 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.854 -9.571 -4.450 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.888 -11.187 -3.772 1.00 0.26 H new ATOM 716 N ALA A 48 -6.591 -11.688 -1.158 1.00 0.21 N ATOM 717 CA ALA A 48 -6.734 -12.646 -0.023 1.00 0.23 C ATOM 718 C ALA A 48 -6.304 -11.991 1.293 1.00 0.22 C ATOM 719 O ALA A 48 -6.911 -12.201 2.324 1.00 0.30 O ATOM 720 CB ALA A 48 -5.861 -13.874 -0.286 1.00 0.29 C ATOM 0 H ALA A 48 -5.892 -11.944 -1.855 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.780 -12.941 0.058 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.963 -14.577 0.541 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.178 -14.355 -1.211 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.819 -13.567 -0.375 1.00 0.29 H new ATOM 726 N THR A 49 -5.250 -11.214 1.270 1.00 0.19 N ATOM 727 CA THR A 49 -4.763 -10.559 2.528 1.00 0.21 C ATOM 728 C THR A 49 -5.128 -9.073 2.536 1.00 0.18 C ATOM 729 O THR A 49 -4.824 -8.365 3.475 1.00 0.20 O ATOM 730 CB THR A 49 -3.240 -10.692 2.604 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.652 -9.983 1.523 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.846 -12.167 2.522 1.00 0.42 C ATOM 0 H THR A 49 -4.704 -11.003 0.435 1.00 0.19 H new ATOM 0 HA THR A 49 -5.233 -11.046 3.382 1.00 0.21 H new ATOM 0 HB THR A 49 -2.887 -10.278 3.549 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.677 -10.065 1.570 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.761 -12.257 2.576 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.298 -12.711 3.352 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.198 -12.586 1.579 1.00 0.42 H new ATOM 740 N LYS A 50 -5.766 -8.582 1.506 1.00 0.15 N ATOM 741 CA LYS A 50 -6.123 -7.131 1.488 1.00 0.14 C ATOM 742 C LYS A 50 -4.869 -6.328 1.829 1.00 0.13 C ATOM 743 O LYS A 50 -4.909 -5.369 2.574 1.00 0.16 O ATOM 744 CB LYS A 50 -7.211 -6.846 2.521 1.00 0.18 C ATOM 745 CG LYS A 50 -8.474 -7.622 2.156 1.00 0.29 C ATOM 746 CD LYS A 50 -9.563 -7.337 3.189 1.00 0.81 C ATOM 747 CE LYS A 50 -10.826 -8.116 2.821 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.572 -9.575 2.982 1.00 2.16 N ATOM 0 H LYS A 50 -6.053 -9.115 0.685 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.498 -6.852 0.503 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.868 -7.134 3.515 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.425 -5.778 2.555 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.816 -7.334 1.162 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.260 -8.690 2.122 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.221 -7.625 4.183 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.778 -6.269 3.223 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.655 -7.808 3.458 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.115 -7.897 1.793 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.479 -10.080 3.051 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.041 -9.928 2.160 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.019 -9.738 3.847 1.00 2.16 H new ATOM 762 N THR A 51 -3.753 -6.752 1.304 1.00 0.11 N ATOM 763 CA THR A 51 -2.456 -6.070 1.599 1.00 0.11 C ATOM 764 C THR A 51 -1.829 -5.548 0.312 1.00 0.09 C ATOM 765 O THR A 51 -1.693 -6.257 -0.664 1.00 0.09 O ATOM 766 CB THR A 51 -1.500 -7.074 2.246 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.065 -7.550 3.459 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.157 -6.400 2.528 1.00 0.23 C ATOM 0 H THR A 51 -3.681 -7.552 0.675 1.00 0.11 H new ATOM 0 HA THR A 51 -2.639 -5.233 2.272 1.00 0.11 H new ATOM 0 HB THR A 51 -1.341 -7.913 1.568 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.962 -7.905 3.285 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.521 -7.118 2.989 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.274 -6.042 1.593 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.307 -5.558 3.204 1.00 0.23 H new ATOM 776 N PHE A 52 -1.418 -4.310 0.321 1.00 0.07 N ATOM 777 CA PHE A 52 -0.761 -3.721 -0.877 1.00 0.07 C ATOM 778 C PHE A 52 0.745 -3.779 -0.649 1.00 0.07 C ATOM 779 O PHE A 52 1.209 -3.507 0.437 1.00 0.09 O ATOM 780 CB PHE A 52 -1.174 -2.251 -1.021 1.00 0.07 C ATOM 781 CG PHE A 52 -2.568 -2.152 -1.583 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.757 -2.128 -2.967 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.669 -2.070 -0.722 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.047 -2.023 -3.494 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.960 -1.967 -1.249 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.150 -1.941 -2.636 1.00 0.09 C ATOM 0 H PHE A 52 -1.511 -3.677 1.115 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.050 -4.268 -1.775 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.130 -1.757 -0.050 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.473 -1.732 -1.675 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.906 -2.191 -3.629 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.521 -2.086 0.348 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.193 -2.005 -4.564 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.811 -1.907 -0.586 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.147 -1.858 -3.044 1.00 0.09 H new ATOM 796 N THR A 53 1.525 -4.114 -1.643 1.00 0.07 N ATOM 797 CA THR A 53 3.006 -4.162 -1.458 1.00 0.08 C ATOM 798 C THR A 53 3.644 -3.408 -2.616 1.00 0.09 C ATOM 799 O THR A 53 3.320 -3.627 -3.767 1.00 0.13 O ATOM 800 CB THR A 53 3.487 -5.616 -1.452 1.00 0.10 C ATOM 801 OG1 THR A 53 2.899 -6.303 -0.357 1.00 0.14 O ATOM 802 CG2 THR A 53 5.011 -5.650 -1.320 1.00 0.12 C ATOM 0 H THR A 53 1.199 -4.357 -2.578 1.00 0.07 H new ATOM 0 HA THR A 53 3.285 -3.707 -0.508 1.00 0.08 H new ATOM 0 HB THR A 53 3.195 -6.100 -2.384 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.205 -7.234 -0.353 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.353 -6.685 -1.316 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.461 -5.123 -2.161 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.306 -5.167 -0.389 1.00 0.12 H new ATOM 810 N VAL A 54 4.549 -2.522 -2.311 1.00 0.09 N ATOM 811 CA VAL A 54 5.233 -1.731 -3.378 1.00 0.10 C ATOM 812 C VAL A 54 6.738 -1.974 -3.265 1.00 0.11 C ATOM 813 O VAL A 54 7.309 -1.872 -2.197 1.00 0.11 O ATOM 814 CB VAL A 54 4.894 -0.244 -3.192 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.677 0.344 -2.014 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.234 0.524 -4.471 1.00 0.12 C ATOM 0 H VAL A 54 4.849 -2.308 -1.360 1.00 0.09 H new ATOM 0 HA VAL A 54 4.899 -2.036 -4.370 1.00 0.10 H new ATOM 0 HB VAL A 54 3.828 -0.152 -2.982 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.423 1.398 -1.898 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.419 -0.194 -1.101 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.746 0.247 -2.203 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.993 1.579 -4.337 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.297 0.419 -4.686 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.654 0.122 -5.302 1.00 0.12 H new ATOM 826 N THR A 55 7.382 -2.309 -4.360 1.00 0.12 N ATOM 827 CA THR A 55 8.855 -2.580 -4.325 1.00 0.14 C ATOM 828 C THR A 55 9.576 -1.635 -5.284 1.00 0.14 C ATOM 829 O THR A 55 9.256 -1.551 -6.453 1.00 0.18 O ATOM 830 CB THR A 55 9.115 -4.024 -4.761 1.00 0.18 C ATOM 831 OG1 THR A 55 8.302 -4.902 -3.994 1.00 0.29 O ATOM 832 CG2 THR A 55 10.588 -4.366 -4.534 1.00 0.21 C ATOM 0 H THR A 55 6.949 -2.406 -5.278 1.00 0.12 H new ATOM 0 HA THR A 55 9.225 -2.424 -3.311 1.00 0.14 H new ATOM 0 HB THR A 55 8.874 -4.135 -5.818 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.466 -5.827 -4.273 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.775 -5.394 -4.844 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.213 -3.691 -5.119 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.828 -4.257 -3.476 1.00 0.21 H new ATOM 840 N GLU A 56 10.548 -0.924 -4.791 1.00 0.13 N ATOM 841 CA GLU A 56 11.311 0.026 -5.649 1.00 0.15 C ATOM 842 C GLU A 56 12.542 -0.679 -6.222 1.00 0.18 C ATOM 843 O GLU A 56 13.212 -1.363 -5.466 1.00 1.12 O ATOM 844 CB GLU A 56 11.739 1.219 -4.794 1.00 0.18 C ATOM 845 CG GLU A 56 10.503 2.048 -4.439 1.00 0.22 C ATOM 846 CD GLU A 56 9.570 1.221 -3.550 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.067 0.384 -2.816 1.00 1.84 O ATOM 848 OE2 GLU A 56 8.371 1.433 -3.628 1.00 1.95 O ATOM 849 OXT GLU A 56 12.791 -0.525 -7.406 1.00 1.10 O ATOM 0 H GLU A 56 10.851 -0.960 -3.818 1.00 0.13 H new ATOM 0 HA GLU A 56 10.689 0.371 -6.475 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.234 0.873 -3.886 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.460 1.831 -5.336 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.800 2.960 -3.922 1.00 0.22 H new ATOM 0 HG3 GLU A 56 9.982 2.351 -5.347 1.00 0.22 H new TER 856 GLU A 56