USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=22 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 1 MET CE :methyl -159:sc= -0.0839 (180deg=-0.865) USER MOD Set 1.2: A 50 LYS NZ :NH3+ -152:sc= -0.0956 (180deg=-0.7) USER MOD Set 2.1: A 49 THR OG1 : rot 180:sc= -0.428 USER MOD Set 2.2: A 51 THR OG1 : rot 53:sc= 0.563 USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.815 (180deg=-0.909) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0525 USER MOD Single : A 4 LYS NZ :NH3+ 142:sc= -2.23 (180deg=-3.52!) USER MOD Single : A 8 ASN : amide:sc= -0.0176 K(o=-0.018,f=-1.6!) USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= -0.917 (180deg=-0.919) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -141:sc= 0.292 (180deg=-0.46) USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.298 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 150:sc= 0 USER MOD Single : A 25 THR OG1 : rot -104:sc= -1.93! USER MOD Single : A 28 LYS NZ :NH3+ -135:sc= -2.91! (180deg=-5.53!) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= -0.15 (180deg=-0.927) USER MOD Single : A 32 GLN : amide:sc= -0.0271 K(o=-0.027,f=-1.8!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 37 ASN : amide:sc= -2.32! C(o=-2.3!,f=-3.6!) USER MOD Single : A 44 THR OG1 : rot -51:sc= -0.402 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0253 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 -13.069 -2.315 4.322 1.00 1.26 N ATOM 2 CA MET A 1 -12.274 -3.224 5.193 1.00 0.43 C ATOM 3 C MET A 1 -10.919 -2.575 5.487 1.00 0.41 C ATOM 4 O MET A 1 -10.620 -1.503 5.002 1.00 0.68 O ATOM 5 CB MET A 1 -12.066 -4.560 4.477 1.00 1.24 C ATOM 6 CG MET A 1 -13.430 -5.191 4.183 1.00 1.63 C ATOM 7 SD MET A 1 -13.199 -6.804 3.393 1.00 2.41 S ATOM 8 CE MET A 1 -13.095 -7.787 4.910 1.00 2.91 C ATOM 0 H1 MET A 1 -14.029 -2.215 4.709 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.612 -1.382 4.285 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.122 -2.712 3.362 1.00 1.26 H new ATOM 0 HA MET A 1 -12.804 -3.399 6.129 1.00 0.43 H new ATOM 0 HB2 MET A 1 -11.515 -4.407 3.549 1.00 1.24 H new ATOM 0 HB3 MET A 1 -11.468 -5.229 5.096 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.995 -5.306 5.108 1.00 1.63 H new ATOM 0 HG3 MET A 1 -14.012 -4.537 3.533 1.00 1.63 H new ATOM 0 HE1 MET A 1 -12.593 -8.731 4.698 1.00 2.91 H new ATOM 0 HE2 MET A 1 -12.530 -7.236 5.662 1.00 2.91 H new ATOM 0 HE3 MET A 1 -14.099 -7.986 5.284 1.00 2.91 H new ATOM 20 N THR A 2 -10.096 -3.212 6.279 1.00 0.23 N ATOM 21 CA THR A 2 -8.760 -2.625 6.601 1.00 0.19 C ATOM 22 C THR A 2 -7.722 -3.149 5.610 1.00 0.15 C ATOM 23 O THR A 2 -7.655 -4.330 5.336 1.00 0.20 O ATOM 24 CB THR A 2 -8.346 -3.030 8.018 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.412 -2.759 8.917 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.110 -2.232 8.438 1.00 0.23 C ATOM 0 H THR A 2 -10.291 -4.113 6.717 1.00 0.23 H new ATOM 0 HA THR A 2 -8.821 -1.539 6.534 1.00 0.19 H new ATOM 0 HB THR A 2 -8.114 -4.095 8.038 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.149 -3.019 9.824 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.816 -2.521 9.447 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.292 -2.439 7.748 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.341 -1.167 8.418 1.00 0.23 H new ATOM 34 N TYR A 3 -6.906 -2.273 5.081 1.00 0.10 N ATOM 35 CA TYR A 3 -5.848 -2.697 4.110 1.00 0.08 C ATOM 36 C TYR A 3 -4.478 -2.369 4.703 1.00 0.09 C ATOM 37 O TYR A 3 -4.323 -1.406 5.427 1.00 0.18 O ATOM 38 CB TYR A 3 -6.021 -1.938 2.797 1.00 0.08 C ATOM 39 CG TYR A 3 -7.305 -2.362 2.129 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.497 -1.680 2.404 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.304 -3.436 1.233 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.687 -2.073 1.781 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.493 -3.829 0.612 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.684 -3.149 0.885 1.00 0.15 C ATOM 45 OH TYR A 3 -10.856 -3.538 0.270 1.00 0.19 O ATOM 0 H TYR A 3 -6.927 -1.273 5.281 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.930 -3.767 3.920 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.035 -0.865 2.986 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.175 -2.134 2.138 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.498 -0.851 3.096 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.385 -3.962 1.021 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.607 -1.547 1.991 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.492 -4.659 -0.079 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.678 -4.299 -0.322 1.00 0.19 H new ATOM 55 N LYS A 4 -3.482 -3.168 4.403 1.00 0.10 N ATOM 56 CA LYS A 4 -2.107 -2.928 4.944 1.00 0.10 C ATOM 57 C LYS A 4 -1.141 -2.679 3.786 1.00 0.10 C ATOM 58 O LYS A 4 -1.253 -3.275 2.734 1.00 0.11 O ATOM 59 CB LYS A 4 -1.658 -4.161 5.730 1.00 0.12 C ATOM 60 CG LYS A 4 -0.216 -3.970 6.216 1.00 0.23 C ATOM 61 CD LYS A 4 0.158 -5.076 7.213 1.00 0.45 C ATOM 62 CE LYS A 4 0.441 -6.388 6.472 1.00 1.22 C ATOM 63 NZ LYS A 4 1.507 -6.169 5.454 1.00 1.98 N ATOM 0 H LYS A 4 -3.565 -3.986 3.799 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.115 -2.057 5.600 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.320 -4.322 6.581 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.725 -5.049 5.101 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.467 -3.989 5.367 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.110 -2.993 6.688 1.00 0.23 H new ATOM 0 HD2 LYS A 4 1.036 -4.777 7.785 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.653 -5.221 7.926 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.752 -7.157 7.179 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -0.468 -6.748 5.990 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.130 -7.001 5.419 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.071 -6.023 4.521 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.065 -5.330 5.711 1.00 1.98 H new ATOM 77 N LEU A 5 -0.191 -1.798 3.980 1.00 0.11 N ATOM 78 CA LEU A 5 0.806 -1.488 2.907 1.00 0.11 C ATOM 79 C LEU A 5 2.205 -1.828 3.412 1.00 0.11 C ATOM 80 O LEU A 5 2.613 -1.399 4.472 1.00 0.12 O ATOM 81 CB LEU A 5 0.740 0.011 2.565 1.00 0.11 C ATOM 82 CG LEU A 5 1.874 0.409 1.597 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.677 -0.284 0.245 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.850 1.925 1.400 1.00 0.13 C ATOM 0 H LEU A 5 -0.062 -1.274 4.846 1.00 0.11 H new ATOM 0 HA LEU A 5 0.581 -2.075 2.016 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.225 0.242 2.115 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.814 0.600 3.479 1.00 0.11 H new ATOM 0 HG LEU A 5 2.832 0.102 2.016 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.482 0.003 -0.432 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.689 -1.365 0.385 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.720 0.016 -0.182 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.648 2.216 0.717 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.888 2.222 0.982 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.996 2.419 2.361 1.00 0.13 H new ATOM 96 N ILE A 6 2.956 -2.566 2.640 1.00 0.11 N ATOM 97 CA ILE A 6 4.352 -2.912 3.036 1.00 0.13 C ATOM 98 C ILE A 6 5.282 -2.064 2.172 1.00 0.10 C ATOM 99 O ILE A 6 5.212 -2.103 0.960 1.00 0.10 O ATOM 100 CB ILE A 6 4.602 -4.395 2.764 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.614 -5.235 3.578 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.032 -4.751 3.173 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.660 -6.692 3.104 1.00 0.33 C ATOM 0 H ILE A 6 2.659 -2.948 1.742 1.00 0.11 H new ATOM 0 HA ILE A 6 4.523 -2.720 4.095 1.00 0.13 H new ATOM 0 HB ILE A 6 4.465 -4.600 1.702 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.862 -5.180 4.638 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.605 -4.838 3.465 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.213 -5.808 2.980 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.736 -4.151 2.596 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.168 -4.548 4.235 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.955 -7.286 3.686 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.391 -6.740 2.049 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.667 -7.087 3.240 1.00 0.33 H new ATOM 115 N LEU A 7 6.132 -1.276 2.777 1.00 0.11 N ATOM 116 CA LEU A 7 7.044 -0.396 1.983 1.00 0.12 C ATOM 117 C LEU A 7 8.455 -0.977 1.951 1.00 0.11 C ATOM 118 O LEU A 7 9.115 -1.079 2.967 1.00 0.14 O ATOM 119 CB LEU A 7 7.094 0.979 2.655 1.00 0.16 C ATOM 120 CG LEU A 7 5.746 1.694 2.488 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.732 2.948 3.370 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.523 2.089 1.012 1.00 0.25 C ATOM 0 H LEU A 7 6.235 -1.203 3.789 1.00 0.11 H new ATOM 0 HA LEU A 7 6.670 -0.319 0.962 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.327 0.867 3.714 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.890 1.579 2.215 1.00 0.16 H new ATOM 0 HG LEU A 7 4.943 1.021 2.789 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.777 3.462 3.257 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.868 2.661 4.413 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.540 3.614 3.068 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.563 2.595 0.912 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.321 2.758 0.690 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.528 1.193 0.391 1.00 0.25 H new ATOM 134 N ASN A 8 8.933 -1.333 0.785 1.00 0.10 N ATOM 135 CA ASN A 8 10.318 -1.880 0.651 1.00 0.11 C ATOM 136 C ASN A 8 11.118 -0.913 -0.221 1.00 0.12 C ATOM 137 O ASN A 8 11.482 -1.226 -1.338 1.00 0.14 O ATOM 138 CB ASN A 8 10.258 -3.248 -0.036 1.00 0.12 C ATOM 139 CG ASN A 8 9.626 -4.273 0.910 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.655 -4.106 2.113 1.00 0.18 O ATOM 141 ND2 ASN A 8 9.049 -5.332 0.411 1.00 0.17 N ATOM 0 H ASN A 8 8.415 -1.267 -0.091 1.00 0.10 H new ATOM 0 HA ASN A 8 10.784 -1.991 1.630 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.676 -3.179 -0.955 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.261 -3.569 -0.318 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.622 -6.020 1.031 1.00 0.17 H new ATOM 0 HD22 ASN A 8 9.025 -5.472 -0.599 1.00 0.17 H new ATOM 148 N GLY A 9 11.410 0.259 0.281 1.00 0.14 N ATOM 149 CA GLY A 9 12.202 1.241 -0.511 1.00 0.18 C ATOM 150 C GLY A 9 13.690 0.925 -0.375 1.00 0.20 C ATOM 151 O GLY A 9 14.093 0.156 0.474 1.00 0.24 O ATOM 0 H GLY A 9 11.132 0.577 1.209 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.906 1.202 -1.559 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.001 2.253 -0.160 1.00 0.18 H new ATOM 155 N LYS A 10 14.515 1.537 -1.177 1.00 0.24 N ATOM 156 CA LYS A 10 15.978 1.291 -1.054 1.00 0.30 C ATOM 157 C LYS A 10 16.476 1.872 0.273 1.00 0.34 C ATOM 158 O LYS A 10 17.312 1.293 0.940 1.00 0.52 O ATOM 159 CB LYS A 10 16.719 1.946 -2.223 1.00 0.38 C ATOM 160 CG LYS A 10 16.407 1.186 -3.515 1.00 1.13 C ATOM 161 CD LYS A 10 17.147 1.839 -4.684 1.00 1.51 C ATOM 162 CE LYS A 10 16.843 1.076 -5.976 1.00 2.19 C ATOM 163 NZ LYS A 10 15.421 1.287 -6.362 1.00 2.71 N ATOM 0 H LYS A 10 14.242 2.193 -1.908 1.00 0.24 H new ATOM 0 HA LYS A 10 16.170 0.218 -1.076 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.417 2.989 -2.320 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.793 1.941 -2.036 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.708 0.143 -3.417 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.333 1.191 -3.702 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.841 2.880 -4.785 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.220 1.839 -4.494 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.501 1.418 -6.775 1.00 2.19 H new ATOM 0 HE3 LYS A 10 17.038 0.013 -5.836 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 15.223 0.781 -7.249 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.800 0.925 -5.611 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.245 2.303 -6.497 1.00 2.71 H new ATOM 177 N THR A 11 15.963 3.020 0.656 1.00 0.41 N ATOM 178 CA THR A 11 16.396 3.663 1.942 1.00 0.53 C ATOM 179 C THR A 11 15.208 3.766 2.904 1.00 0.44 C ATOM 180 O THR A 11 15.384 3.885 4.099 1.00 0.49 O ATOM 181 CB THR A 11 16.921 5.071 1.653 1.00 0.71 C ATOM 182 OG1 THR A 11 15.862 5.875 1.153 1.00 0.78 O ATOM 183 CG2 THR A 11 18.042 5.000 0.617 1.00 0.92 C ATOM 0 H THR A 11 15.260 3.541 0.131 1.00 0.41 H new ATOM 0 HA THR A 11 17.179 3.055 2.396 1.00 0.53 H new ATOM 0 HB THR A 11 17.309 5.509 2.573 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.196 6.778 0.969 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.414 6.004 0.414 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.854 4.384 1.002 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.659 4.561 -0.304 1.00 0.92 H new ATOM 191 N LEU A 12 14.001 3.714 2.394 1.00 0.33 N ATOM 192 CA LEU A 12 12.795 3.803 3.283 1.00 0.30 C ATOM 193 C LEU A 12 12.138 2.425 3.390 1.00 0.30 C ATOM 194 O LEU A 12 11.714 1.855 2.405 1.00 0.60 O ATOM 195 CB LEU A 12 11.799 4.811 2.687 1.00 0.35 C ATOM 196 CG LEU A 12 10.495 4.828 3.502 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.794 5.118 4.981 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.573 5.923 2.947 1.00 0.55 C ATOM 0 H LEU A 12 13.797 3.614 1.400 1.00 0.33 H new ATOM 0 HA LEU A 12 13.094 4.135 4.277 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.242 5.807 2.678 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.584 4.549 1.651 1.00 0.35 H new ATOM 0 HG LEU A 12 10.012 3.854 3.424 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.862 5.127 5.546 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.451 4.344 5.378 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.282 6.089 5.070 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.645 5.942 3.519 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.068 6.891 3.026 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.350 5.715 1.901 1.00 0.55 H new ATOM 210 N LYS A 13 12.045 1.890 4.583 1.00 0.20 N ATOM 211 CA LYS A 13 11.406 0.550 4.773 1.00 0.18 C ATOM 212 C LYS A 13 10.434 0.623 5.951 1.00 0.21 C ATOM 213 O LYS A 13 10.752 1.145 7.001 1.00 0.29 O ATOM 214 CB LYS A 13 12.483 -0.498 5.064 1.00 0.20 C ATOM 215 CG LYS A 13 13.337 -0.721 3.813 1.00 0.28 C ATOM 216 CD LYS A 13 14.411 -1.769 4.111 1.00 0.81 C ATOM 217 CE LYS A 13 15.269 -1.997 2.864 1.00 1.32 C ATOM 218 NZ LYS A 13 14.426 -2.575 1.779 1.00 2.02 N ATOM 0 H LYS A 13 12.387 2.327 5.439 1.00 0.20 H new ATOM 0 HA LYS A 13 10.868 0.269 3.867 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.111 -0.168 5.891 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.019 -1.435 5.371 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.710 -1.052 2.985 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.802 0.215 3.505 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.037 -1.437 4.939 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.944 -2.705 4.419 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.709 -1.055 2.535 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.094 -2.670 3.096 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.971 -3.294 1.262 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.579 -3.014 2.194 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.139 -1.821 1.123 1.00 2.02 H new ATOM 232 N GLY A 14 9.256 0.104 5.784 1.00 0.19 N ATOM 233 CA GLY A 14 8.279 0.149 6.908 1.00 0.24 C ATOM 234 C GLY A 14 6.922 -0.388 6.463 1.00 0.20 C ATOM 235 O GLY A 14 6.771 -0.932 5.387 1.00 0.19 O ATOM 0 H GLY A 14 8.926 -0.345 4.930 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.653 -0.441 7.745 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.172 1.174 7.263 1.00 0.24 H new ATOM 239 N GLU A 15 5.926 -0.222 7.294 1.00 0.19 N ATOM 240 CA GLU A 15 4.559 -0.700 6.950 1.00 0.18 C ATOM 241 C GLU A 15 3.530 0.236 7.586 1.00 0.18 C ATOM 242 O GLU A 15 3.802 0.908 8.560 1.00 0.24 O ATOM 243 CB GLU A 15 4.368 -2.129 7.481 1.00 0.23 C ATOM 244 CG GLU A 15 4.470 -2.151 9.024 1.00 0.43 C ATOM 245 CD GLU A 15 3.080 -2.003 9.656 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.188 -1.516 8.979 1.00 1.51 O ATOM 247 OE2 GLU A 15 2.931 -2.383 10.805 1.00 1.68 O ATOM 0 H GLU A 15 6.005 0.229 8.205 1.00 0.19 H new ATOM 0 HA GLU A 15 4.427 -0.703 5.868 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.396 -2.512 7.169 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.123 -2.787 7.051 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.927 -3.085 9.351 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.118 -1.343 9.363 1.00 0.43 H new ATOM 254 N THR A 16 2.352 0.286 7.033 1.00 0.16 N ATOM 255 CA THR A 16 1.294 1.181 7.588 1.00 0.17 C ATOM 256 C THR A 16 -0.081 0.590 7.278 1.00 0.16 C ATOM 257 O THR A 16 -0.202 -0.349 6.517 1.00 0.25 O ATOM 258 CB THR A 16 1.419 2.571 6.955 1.00 0.18 C ATOM 259 OG1 THR A 16 0.356 3.394 7.410 1.00 0.34 O ATOM 260 CG2 THR A 16 1.360 2.450 5.432 1.00 0.30 C ATOM 0 H THR A 16 2.072 -0.257 6.216 1.00 0.16 H new ATOM 0 HA THR A 16 1.414 1.268 8.668 1.00 0.17 H new ATOM 0 HB THR A 16 2.371 3.016 7.243 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.408 3.308 6.802 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.449 3.440 4.985 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.179 1.820 5.085 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.410 2.004 5.139 1.00 0.30 H new ATOM 268 N THR A 17 -1.122 1.124 7.871 1.00 0.15 N ATOM 269 CA THR A 17 -2.496 0.590 7.626 1.00 0.14 C ATOM 270 C THR A 17 -3.480 1.752 7.493 1.00 0.15 C ATOM 271 O THR A 17 -3.223 2.855 7.931 1.00 0.21 O ATOM 272 CB THR A 17 -2.910 -0.294 8.805 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.953 0.490 9.991 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.897 -1.426 8.975 1.00 0.20 C ATOM 0 H THR A 17 -1.077 1.911 8.518 1.00 0.15 H new ATOM 0 HA THR A 17 -2.502 0.004 6.707 1.00 0.14 H new ATOM 0 HB THR A 17 -3.896 -0.718 8.614 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.220 -0.074 10.747 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.192 -2.055 9.815 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.866 -2.026 8.065 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.910 -1.005 9.166 1.00 0.20 H new ATOM 282 N THR A 18 -4.606 1.505 6.889 1.00 0.13 N ATOM 283 CA THR A 18 -5.617 2.586 6.719 1.00 0.16 C ATOM 284 C THR A 18 -6.997 1.953 6.546 1.00 0.14 C ATOM 285 O THR A 18 -7.118 0.791 6.212 1.00 0.12 O ATOM 286 CB THR A 18 -5.263 3.423 5.479 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.067 4.595 5.464 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.518 2.618 4.191 1.00 0.18 C ATOM 0 H THR A 18 -4.872 0.599 6.504 1.00 0.13 H new ATOM 0 HA THR A 18 -5.623 3.234 7.596 1.00 0.16 H new ATOM 0 HB THR A 18 -4.207 3.689 5.523 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.577 5.322 5.025 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.262 3.227 3.324 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.903 1.718 4.197 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.570 2.338 4.139 1.00 0.18 H new ATOM 296 N GLU A 19 -8.041 2.708 6.765 1.00 0.17 N ATOM 297 CA GLU A 19 -9.421 2.159 6.612 1.00 0.19 C ATOM 298 C GLU A 19 -9.979 2.616 5.266 1.00 0.20 C ATOM 299 O GLU A 19 -9.862 3.768 4.898 1.00 0.28 O ATOM 300 CB GLU A 19 -10.308 2.702 7.734 1.00 0.27 C ATOM 301 CG GLU A 19 -9.848 2.125 9.075 1.00 1.13 C ATOM 302 CD GLU A 19 -10.668 2.752 10.204 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.518 3.574 9.906 1.00 2.16 O ATOM 304 OE2 GLU A 19 -10.431 2.400 11.348 1.00 2.22 O ATOM 0 H GLU A 19 -7.997 3.688 7.045 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.399 1.070 6.661 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.256 3.791 7.758 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.349 2.436 7.550 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.971 1.042 9.079 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.787 2.326 9.226 1.00 1.13 H new ATOM 311 N ALA A 20 -10.576 1.727 4.518 1.00 0.20 N ATOM 312 CA ALA A 20 -11.126 2.121 3.189 1.00 0.24 C ATOM 313 C ALA A 20 -12.379 1.290 2.895 1.00 0.28 C ATOM 314 O ALA A 20 -12.433 0.108 3.171 1.00 0.39 O ATOM 315 CB ALA A 20 -10.057 1.872 2.111 1.00 0.25 C ATOM 0 H ALA A 20 -10.706 0.747 4.769 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.394 3.178 3.191 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.451 2.157 1.135 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.171 2.467 2.333 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.791 0.815 2.100 1.00 0.25 H new ATOM 321 N VAL A 21 -13.389 1.905 2.345 1.00 0.27 N ATOM 322 CA VAL A 21 -14.639 1.153 2.043 1.00 0.33 C ATOM 323 C VAL A 21 -14.336 0.043 1.039 1.00 0.29 C ATOM 324 O VAL A 21 -15.012 -0.966 0.990 1.00 0.38 O ATOM 325 CB VAL A 21 -15.686 2.105 1.458 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.129 3.097 2.534 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.079 2.870 0.280 1.00 0.55 C ATOM 0 H VAL A 21 -13.403 2.893 2.092 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.028 0.714 2.962 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.547 1.531 1.114 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.874 3.775 2.119 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.561 2.553 3.374 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.268 3.670 2.877 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.824 3.548 -0.137 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.218 3.444 0.624 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.761 2.164 -0.487 1.00 0.55 H new ATOM 337 N ASP A 22 -13.325 0.220 0.233 1.00 0.23 N ATOM 338 CA ASP A 22 -12.990 -0.830 -0.770 1.00 0.24 C ATOM 339 C ASP A 22 -11.523 -0.702 -1.181 1.00 0.20 C ATOM 340 O ASP A 22 -10.847 0.247 -0.835 1.00 0.26 O ATOM 341 CB ASP A 22 -13.880 -0.661 -2.002 1.00 0.27 C ATOM 342 CG ASP A 22 -13.577 0.679 -2.672 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.904 1.489 -2.056 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.024 0.872 -3.790 1.00 0.98 O ATOM 0 H ASP A 22 -12.720 1.041 0.225 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.157 -1.813 -0.331 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.707 -1.477 -2.703 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.930 -0.706 -1.714 1.00 0.27 H new ATOM 349 N ALA A 23 -11.028 -1.662 -1.911 1.00 0.19 N ATOM 350 CA ALA A 23 -9.605 -1.621 -2.343 1.00 0.18 C ATOM 351 C ALA A 23 -9.387 -0.469 -3.329 1.00 0.19 C ATOM 352 O ALA A 23 -8.360 0.181 -3.312 1.00 0.26 O ATOM 353 CB ALA A 23 -9.247 -2.948 -3.020 1.00 0.23 C ATOM 0 H ALA A 23 -11.552 -2.478 -2.228 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.969 -1.466 -1.472 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.205 -2.924 -3.339 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.392 -3.767 -2.315 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.889 -3.098 -3.888 1.00 0.23 H new ATOM 359 N ALA A 24 -10.330 -0.211 -4.196 1.00 0.22 N ATOM 360 CA ALA A 24 -10.153 0.893 -5.181 1.00 0.24 C ATOM 361 C ALA A 24 -9.803 2.192 -4.454 1.00 0.22 C ATOM 362 O ALA A 24 -9.003 2.972 -4.931 1.00 0.27 O ATOM 363 CB ALA A 24 -11.442 1.083 -5.981 1.00 0.29 C ATOM 0 H ALA A 24 -11.213 -0.717 -4.264 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.341 0.635 -5.861 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.308 1.891 -6.700 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.680 0.161 -6.511 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.258 1.332 -5.303 1.00 0.29 H new ATOM 369 N THR A 25 -10.364 2.436 -3.292 1.00 0.20 N ATOM 370 CA THR A 25 -10.036 3.673 -2.531 1.00 0.21 C ATOM 371 C THR A 25 -8.640 3.546 -1.926 1.00 0.17 C ATOM 372 O THR A 25 -7.903 4.506 -1.824 1.00 0.23 O ATOM 373 CB THR A 25 -11.073 3.890 -1.425 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.313 2.662 -0.758 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.378 4.409 -2.035 1.00 0.36 C ATOM 0 H THR A 25 -11.041 1.822 -2.839 1.00 0.20 H new ATOM 0 HA THR A 25 -10.055 4.530 -3.205 1.00 0.21 H new ATOM 0 HB THR A 25 -10.695 4.623 -0.712 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.175 2.296 -1.046 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.113 4.562 -1.245 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.191 5.354 -2.545 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.760 3.681 -2.750 1.00 0.36 H new ATOM 383 N ALA A 26 -8.270 2.358 -1.525 1.00 0.12 N ATOM 384 CA ALA A 26 -6.923 2.152 -0.930 1.00 0.12 C ATOM 385 C ALA A 26 -5.860 2.515 -1.965 1.00 0.13 C ATOM 386 O ALA A 26 -4.841 3.099 -1.652 1.00 0.18 O ATOM 387 CB ALA A 26 -6.781 0.686 -0.528 1.00 0.12 C ATOM 0 H ALA A 26 -8.848 1.520 -1.586 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.797 2.783 -0.050 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.796 0.523 -0.090 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.550 0.433 0.202 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.896 0.054 -1.409 1.00 0.12 H new ATOM 393 N GLU A 27 -6.085 2.155 -3.186 1.00 0.13 N ATOM 394 CA GLU A 27 -5.065 2.470 -4.223 1.00 0.17 C ATOM 395 C GLU A 27 -4.801 3.976 -4.225 1.00 0.18 C ATOM 396 O GLU A 27 -3.670 4.419 -4.279 1.00 0.27 O ATOM 397 CB GLU A 27 -5.588 2.047 -5.597 1.00 0.21 C ATOM 398 CG GLU A 27 -5.632 0.521 -5.681 1.00 0.30 C ATOM 399 CD GLU A 27 -6.156 0.102 -7.055 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.619 0.967 -7.780 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.083 -1.077 -7.362 1.00 1.06 O ATOM 0 H GLU A 27 -6.916 1.663 -3.515 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.142 1.933 -4.004 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.584 2.459 -5.761 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.944 2.446 -6.381 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.636 0.108 -5.518 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.275 0.121 -4.897 1.00 0.30 H new ATOM 408 N LYS A 28 -5.836 4.766 -4.168 1.00 0.17 N ATOM 409 CA LYS A 28 -5.658 6.245 -4.169 1.00 0.21 C ATOM 410 C LYS A 28 -4.976 6.706 -2.877 1.00 0.19 C ATOM 411 O LYS A 28 -4.127 7.575 -2.889 1.00 0.23 O ATOM 412 CB LYS A 28 -7.032 6.905 -4.260 1.00 0.28 C ATOM 413 CG LYS A 28 -7.622 6.672 -5.650 1.00 1.25 C ATOM 414 CD LYS A 28 -9.115 7.012 -5.634 1.00 1.32 C ATOM 415 CE LYS A 28 -9.318 8.448 -5.142 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.247 8.475 -3.654 1.00 2.67 N ATOM 0 H LYS A 28 -6.804 4.449 -4.120 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.036 6.526 -5.019 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.695 6.494 -3.499 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.947 7.974 -4.065 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.105 7.290 -6.384 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.478 5.634 -5.949 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.533 6.899 -6.634 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.648 6.317 -4.985 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -8.555 9.101 -5.566 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.283 8.826 -5.478 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.023 9.057 -3.280 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.332 7.506 -3.285 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.336 8.880 -3.357 1.00 2.67 H new ATOM 430 N VAL A 29 -5.359 6.153 -1.759 1.00 0.18 N ATOM 431 CA VAL A 29 -4.751 6.587 -0.469 1.00 0.18 C ATOM 432 C VAL A 29 -3.291 6.136 -0.386 1.00 0.15 C ATOM 433 O VAL A 29 -2.410 6.917 -0.087 1.00 0.18 O ATOM 434 CB VAL A 29 -5.549 5.974 0.689 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.810 6.195 2.014 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.927 6.637 0.756 1.00 0.23 C ATOM 0 H VAL A 29 -6.065 5.421 -1.683 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.780 7.675 -0.407 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.661 4.903 0.521 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.385 5.756 2.829 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.829 5.722 1.967 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.690 7.264 2.190 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.499 6.205 1.577 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.808 7.708 0.920 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.457 6.471 -0.182 1.00 0.23 H new ATOM 446 N PHE A 30 -3.023 4.884 -0.627 1.00 0.10 N ATOM 447 CA PHE A 30 -1.616 4.409 -0.535 1.00 0.09 C ATOM 448 C PHE A 30 -0.763 5.026 -1.643 1.00 0.10 C ATOM 449 O PHE A 30 0.375 5.390 -1.420 1.00 0.15 O ATOM 450 CB PHE A 30 -1.556 2.881 -0.652 1.00 0.10 C ATOM 451 CG PHE A 30 -2.100 2.214 0.604 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.575 2.517 1.877 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.129 1.271 0.492 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.084 1.881 3.015 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.633 0.640 1.634 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.111 0.944 2.893 1.00 0.10 C ATOM 0 H PHE A 30 -3.710 4.175 -0.881 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.224 4.716 0.435 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.132 2.557 -1.519 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.526 2.566 -0.818 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.779 3.241 1.974 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.535 1.030 -0.479 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.681 2.116 3.989 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.428 -0.085 1.542 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.502 0.454 3.772 1.00 0.10 H new ATOM 466 N LYS A 31 -1.279 5.146 -2.833 1.00 0.10 N ATOM 467 CA LYS A 31 -0.456 5.734 -3.923 1.00 0.12 C ATOM 468 C LYS A 31 -0.084 7.171 -3.566 1.00 0.13 C ATOM 469 O LYS A 31 1.038 7.594 -3.760 1.00 0.16 O ATOM 470 CB LYS A 31 -1.231 5.712 -5.239 1.00 0.13 C ATOM 471 CG LYS A 31 -0.292 6.120 -6.376 1.00 0.21 C ATOM 472 CD LYS A 31 -1.052 6.103 -7.703 1.00 0.67 C ATOM 473 CE LYS A 31 -0.071 6.347 -8.850 1.00 1.32 C ATOM 474 NZ LYS A 31 0.952 5.263 -8.866 1.00 2.07 N ATOM 0 H LYS A 31 -2.224 4.866 -3.096 1.00 0.10 H new ATOM 0 HA LYS A 31 0.452 5.143 -4.040 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.634 4.716 -5.422 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.079 6.394 -5.188 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.110 7.116 -6.189 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.556 5.437 -6.423 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.554 5.144 -7.836 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.826 6.870 -7.702 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.605 6.373 -9.800 1.00 1.32 H new ATOM 0 HE3 LYS A 31 0.412 7.317 -8.730 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 1.315 5.142 -9.833 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.736 5.516 -8.231 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 0.520 4.373 -8.545 1.00 2.07 H new ATOM 488 N GLN A 32 -1.009 7.928 -3.039 1.00 0.13 N ATOM 489 CA GLN A 32 -0.684 9.331 -2.667 1.00 0.16 C ATOM 490 C GLN A 32 0.272 9.306 -1.476 1.00 0.16 C ATOM 491 O GLN A 32 1.229 10.050 -1.412 1.00 0.19 O ATOM 492 CB GLN A 32 -1.969 10.063 -2.275 1.00 0.19 C ATOM 493 CG GLN A 32 -2.837 10.281 -3.516 1.00 0.28 C ATOM 494 CD GLN A 32 -4.214 10.794 -3.088 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.635 10.578 -1.970 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.938 11.473 -3.936 1.00 1.77 N ATOM 0 H GLN A 32 -1.968 7.636 -2.852 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.221 9.846 -3.509 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.518 9.483 -1.533 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.727 11.021 -1.815 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.361 10.998 -4.185 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -2.940 9.348 -4.070 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.586 11.655 -4.876 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -5.856 11.821 -3.659 1.00 1.77 H new ATOM 505 N TYR A 33 0.014 8.439 -0.536 1.00 0.14 N ATOM 506 CA TYR A 33 0.895 8.336 0.658 1.00 0.15 C ATOM 507 C TYR A 33 2.310 7.978 0.208 1.00 0.16 C ATOM 508 O TYR A 33 3.279 8.589 0.611 1.00 0.19 O ATOM 509 CB TYR A 33 0.367 7.236 1.575 1.00 0.17 C ATOM 510 CG TYR A 33 1.240 7.134 2.799 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.355 6.288 2.794 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.929 7.876 3.944 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.160 6.186 3.934 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.734 7.775 5.084 1.00 0.24 C ATOM 515 CZ TYR A 33 2.850 6.930 5.079 1.00 0.26 C ATOM 516 OH TYR A 33 3.644 6.828 6.203 1.00 0.30 O ATOM 0 H TYR A 33 -0.776 7.793 -0.545 1.00 0.14 H new ATOM 0 HA TYR A 33 0.908 9.287 1.191 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.661 7.454 1.866 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.353 6.283 1.046 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.594 5.714 1.911 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.067 8.527 3.948 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.020 5.533 3.931 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.494 8.349 5.967 1.00 0.24 H new ATOM 0 HH TYR A 33 3.290 7.411 6.907 1.00 0.30 H new ATOM 526 N ALA A 34 2.428 6.988 -0.632 1.00 0.15 N ATOM 527 CA ALA A 34 3.771 6.580 -1.122 1.00 0.18 C ATOM 528 C ALA A 34 4.415 7.751 -1.867 1.00 0.20 C ATOM 529 O ALA A 34 5.579 8.051 -1.686 1.00 0.25 O ATOM 530 CB ALA A 34 3.617 5.387 -2.067 1.00 0.20 C ATOM 0 H ALA A 34 1.649 6.443 -1.001 1.00 0.15 H new ATOM 0 HA ALA A 34 4.404 6.298 -0.281 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.598 5.082 -2.431 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.154 4.557 -1.533 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.989 5.671 -2.912 1.00 0.20 H new ATOM 536 N ASN A 35 3.666 8.412 -2.706 1.00 0.20 N ATOM 537 CA ASN A 35 4.237 9.558 -3.464 1.00 0.25 C ATOM 538 C ASN A 35 4.722 10.618 -2.474 1.00 0.26 C ATOM 539 O ASN A 35 5.774 11.203 -2.641 1.00 0.33 O ATOM 540 CB ASN A 35 3.161 10.154 -4.375 1.00 0.29 C ATOM 541 CG ASN A 35 3.746 11.334 -5.156 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.623 12.471 -4.745 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.381 11.108 -6.273 1.00 1.23 N ATOM 0 H ASN A 35 2.685 8.208 -2.898 1.00 0.20 H new ATOM 0 HA ASN A 35 5.074 9.218 -4.075 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.793 9.395 -5.065 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.309 10.485 -3.781 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.775 11.886 -6.802 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.484 10.153 -6.617 1.00 1.23 H new ATOM 550 N ASP A 36 3.961 10.872 -1.444 1.00 0.26 N ATOM 551 CA ASP A 36 4.370 11.896 -0.442 1.00 0.30 C ATOM 552 C ASP A 36 5.686 11.476 0.220 1.00 0.32 C ATOM 553 O ASP A 36 6.431 12.299 0.712 1.00 0.45 O ATOM 554 CB ASP A 36 3.282 12.019 0.627 1.00 0.38 C ATOM 555 CG ASP A 36 2.041 12.677 0.021 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.177 13.322 -1.004 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.976 12.527 0.597 1.00 1.19 O ATOM 0 H ASP A 36 3.071 10.412 -1.253 1.00 0.26 H new ATOM 0 HA ASP A 36 4.508 12.855 -0.941 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.029 11.034 1.018 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.647 12.611 1.466 1.00 0.38 H new ATOM 562 N ASN A 37 5.976 10.200 0.245 1.00 0.33 N ATOM 563 CA ASN A 37 7.241 9.724 0.887 1.00 0.40 C ATOM 564 C ASN A 37 8.329 9.526 -0.172 1.00 0.42 C ATOM 565 O ASN A 37 9.381 8.987 0.107 1.00 0.59 O ATOM 566 CB ASN A 37 6.978 8.393 1.596 1.00 0.43 C ATOM 567 CG ASN A 37 6.122 8.639 2.839 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.166 9.705 3.419 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.341 7.691 3.277 1.00 0.59 N ATOM 0 H ASN A 37 5.391 9.465 -0.152 1.00 0.33 H new ATOM 0 HA ASN A 37 7.577 10.470 1.607 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.470 7.704 0.922 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.922 7.926 1.878 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.768 7.845 4.106 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.304 6.795 2.790 1.00 0.59 H new ATOM 576 N GLY A 38 8.098 9.968 -1.381 1.00 0.32 N ATOM 577 CA GLY A 38 9.139 9.811 -2.438 1.00 0.38 C ATOM 578 C GLY A 38 9.353 8.329 -2.744 1.00 0.39 C ATOM 579 O GLY A 38 10.451 7.905 -3.043 1.00 0.72 O ATOM 0 H GLY A 38 7.238 10.428 -1.680 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.833 10.337 -3.342 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.075 10.262 -2.108 1.00 0.38 H new ATOM 583 N VAL A 39 8.314 7.533 -2.669 1.00 0.24 N ATOM 584 CA VAL A 39 8.447 6.068 -2.948 1.00 0.22 C ATOM 585 C VAL A 39 7.745 5.733 -4.268 1.00 0.25 C ATOM 586 O VAL A 39 6.585 6.037 -4.459 1.00 0.40 O ATOM 587 CB VAL A 39 7.781 5.288 -1.813 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.928 3.782 -2.062 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.445 5.664 -0.485 1.00 0.32 C ATOM 0 H VAL A 39 7.372 7.838 -2.424 1.00 0.24 H new ATOM 0 HA VAL A 39 9.501 5.800 -3.020 1.00 0.22 H new ATOM 0 HB VAL A 39 6.721 5.537 -1.772 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.452 3.231 -1.251 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.451 3.521 -3.007 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.986 3.522 -2.106 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.974 5.110 0.327 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.506 5.416 -0.525 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.329 6.734 -0.310 1.00 0.32 H new ATOM 599 N ASP A 40 8.440 5.102 -5.181 1.00 0.27 N ATOM 600 CA ASP A 40 7.823 4.733 -6.493 1.00 0.29 C ATOM 601 C ASP A 40 8.356 3.366 -6.921 1.00 0.26 C ATOM 602 O ASP A 40 9.466 3.004 -6.604 1.00 0.36 O ATOM 603 CB ASP A 40 8.202 5.777 -7.543 1.00 0.39 C ATOM 604 CG ASP A 40 9.719 5.779 -7.734 1.00 0.66 C ATOM 605 OD1 ASP A 40 10.404 5.238 -6.880 1.00 1.21 O ATOM 606 OD2 ASP A 40 10.171 6.321 -8.728 1.00 1.33 O ATOM 0 H ASP A 40 9.416 4.824 -5.073 1.00 0.27 H new ATOM 0 HA ASP A 40 6.738 4.695 -6.396 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.706 5.555 -8.488 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.863 6.764 -7.229 1.00 0.39 H new ATOM 611 N GLY A 41 7.589 2.604 -7.645 1.00 0.20 N ATOM 612 CA GLY A 41 8.103 1.275 -8.078 1.00 0.22 C ATOM 613 C GLY A 41 6.976 0.433 -8.668 1.00 0.18 C ATOM 614 O GLY A 41 6.041 0.942 -9.252 1.00 0.26 O ATOM 0 H GLY A 41 6.645 2.836 -7.952 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.892 1.407 -8.818 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.547 0.756 -7.229 1.00 0.22 H new ATOM 618 N GLU A 42 7.058 -0.862 -8.502 1.00 0.13 N ATOM 619 CA GLU A 42 5.995 -1.761 -9.029 1.00 0.15 C ATOM 620 C GLU A 42 4.946 -1.956 -7.938 1.00 0.14 C ATOM 621 O GLU A 42 5.263 -2.276 -6.809 1.00 0.18 O ATOM 622 CB GLU A 42 6.605 -3.116 -9.393 1.00 0.21 C ATOM 623 CG GLU A 42 7.640 -2.939 -10.507 1.00 0.31 C ATOM 624 CD GLU A 42 6.952 -2.430 -11.775 1.00 1.28 C ATOM 625 OE1 GLU A 42 6.047 -3.100 -12.243 1.00 1.98 O ATOM 626 OE2 GLU A 42 7.346 -1.381 -12.258 1.00 2.07 O ATOM 0 H GLU A 42 7.822 -1.336 -8.020 1.00 0.13 H new ATOM 0 HA GLU A 42 5.540 -1.323 -9.918 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.075 -3.561 -8.516 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.822 -3.802 -9.717 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.410 -2.235 -10.192 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.138 -3.888 -10.708 1.00 0.31 H new ATOM 633 N TRP A 43 3.698 -1.759 -8.262 1.00 0.13 N ATOM 634 CA TRP A 43 2.614 -1.918 -7.249 1.00 0.11 C ATOM 635 C TRP A 43 1.935 -3.273 -7.419 1.00 0.11 C ATOM 636 O TRP A 43 1.642 -3.700 -8.518 1.00 0.13 O ATOM 637 CB TRP A 43 1.581 -0.807 -7.450 1.00 0.12 C ATOM 638 CG TRP A 43 2.127 0.479 -6.925 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.022 1.265 -7.564 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.829 1.135 -5.663 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.292 2.366 -6.771 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.579 2.330 -5.588 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.986 0.810 -4.587 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.496 3.175 -4.484 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.900 1.657 -3.473 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.654 2.838 -3.420 1.00 0.12 C ATOM 0 H TRP A 43 3.379 -1.492 -9.193 1.00 0.13 H new ATOM 0 HA TRP A 43 3.042 -1.857 -6.248 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.339 -0.707 -8.508 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.655 -1.059 -6.934 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.455 1.066 -8.533 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.938 3.112 -7.028 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.401 -0.097 -4.618 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.078 4.084 -4.450 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.249 1.398 -2.651 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.584 3.486 -2.559 1.00 0.12 H new ATOM 657 N THR A 44 1.668 -3.945 -6.329 1.00 0.10 N ATOM 658 CA THR A 44 0.984 -5.273 -6.398 1.00 0.10 C ATOM 659 C THR A 44 -0.120 -5.295 -5.341 1.00 0.11 C ATOM 660 O THR A 44 -0.018 -4.641 -4.321 1.00 0.22 O ATOM 661 CB THR A 44 1.996 -6.384 -6.105 1.00 0.12 C ATOM 662 OG1 THR A 44 2.357 -6.342 -4.733 1.00 0.22 O ATOM 663 CG2 THR A 44 3.245 -6.179 -6.966 1.00 0.22 C ATOM 0 H THR A 44 1.896 -3.629 -5.386 1.00 0.10 H new ATOM 0 HA THR A 44 0.561 -5.431 -7.390 1.00 0.10 H new ATOM 0 HB THR A 44 1.551 -7.352 -6.337 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.622 -5.430 -4.492 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.965 -6.970 -6.757 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.969 -6.209 -8.020 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.691 -5.212 -6.735 1.00 0.22 H new ATOM 671 N TYR A 45 -1.187 -6.015 -5.584 1.00 0.09 N ATOM 672 CA TYR A 45 -2.321 -6.053 -4.604 1.00 0.09 C ATOM 673 C TYR A 45 -2.763 -7.500 -4.361 1.00 0.10 C ATOM 674 O TYR A 45 -2.928 -8.274 -5.281 1.00 0.10 O ATOM 675 CB TYR A 45 -3.491 -5.244 -5.178 1.00 0.10 C ATOM 676 CG TYR A 45 -4.727 -5.444 -4.327 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.733 -5.016 -2.995 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.862 -6.063 -4.868 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.873 -5.203 -2.204 1.00 0.11 C ATOM 680 CE2 TYR A 45 -7.001 -6.250 -4.078 1.00 0.11 C ATOM 681 CZ TYR A 45 -7.008 -5.821 -2.746 1.00 0.11 C ATOM 682 OH TYR A 45 -8.132 -6.008 -1.969 1.00 0.12 O ATOM 0 H TYR A 45 -1.324 -6.581 -6.422 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.999 -5.625 -3.655 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.230 -4.186 -5.212 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.691 -5.556 -6.203 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.858 -4.541 -2.577 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.857 -6.396 -5.895 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.878 -4.871 -1.176 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.876 -6.726 -4.496 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.827 -6.450 -2.500 1.00 0.12 H new ATOM 692 N ASP A 46 -2.964 -7.856 -3.114 1.00 0.10 N ATOM 693 CA ASP A 46 -3.408 -9.244 -2.768 1.00 0.12 C ATOM 694 C ASP A 46 -4.832 -9.181 -2.204 1.00 0.13 C ATOM 695 O ASP A 46 -5.055 -8.690 -1.114 1.00 0.19 O ATOM 696 CB ASP A 46 -2.469 -9.817 -1.706 1.00 0.13 C ATOM 697 CG ASP A 46 -2.861 -11.262 -1.400 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.981 -11.629 -1.711 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.034 -11.976 -0.858 1.00 0.21 O ATOM 0 H ASP A 46 -2.838 -7.237 -2.313 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.388 -9.877 -3.655 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.438 -9.776 -2.058 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.520 -9.216 -0.798 1.00 0.13 H new ATOM 704 N ASP A 47 -5.796 -9.667 -2.937 1.00 0.17 N ATOM 705 CA ASP A 47 -7.208 -9.635 -2.454 1.00 0.20 C ATOM 706 C ASP A 47 -7.391 -10.586 -1.267 1.00 0.22 C ATOM 707 O ASP A 47 -8.211 -10.357 -0.399 1.00 0.31 O ATOM 708 CB ASP A 47 -8.141 -10.060 -3.589 1.00 0.26 C ATOM 709 CG ASP A 47 -9.584 -9.728 -3.211 1.00 0.43 C ATOM 710 OD1 ASP A 47 -10.061 -10.278 -2.232 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.189 -8.928 -3.905 1.00 1.14 O ATOM 0 H ASP A 47 -5.666 -10.088 -3.857 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.447 -8.621 -2.133 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.868 -9.547 -4.511 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.039 -11.129 -3.777 1.00 0.26 H new ATOM 716 N ALA A 48 -6.646 -11.656 -1.228 1.00 0.21 N ATOM 717 CA ALA A 48 -6.788 -12.630 -0.107 1.00 0.23 C ATOM 718 C ALA A 48 -6.381 -11.982 1.219 1.00 0.22 C ATOM 719 O ALA A 48 -6.996 -12.209 2.242 1.00 0.30 O ATOM 720 CB ALA A 48 -5.892 -13.843 -0.372 1.00 0.29 C ATOM 0 H ALA A 48 -5.943 -11.899 -1.926 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.830 -12.943 -0.043 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.994 -14.556 0.446 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.190 -14.318 -1.307 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.854 -13.520 -0.444 1.00 0.29 H new ATOM 726 N THR A 49 -5.340 -11.191 1.210 1.00 0.19 N ATOM 727 CA THR A 49 -4.869 -10.533 2.472 1.00 0.21 C ATOM 728 C THR A 49 -5.210 -9.041 2.456 1.00 0.18 C ATOM 729 O THR A 49 -4.890 -8.321 3.382 1.00 0.20 O ATOM 730 CB THR A 49 -3.353 -10.701 2.588 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.737 -10.289 1.375 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.019 -12.168 2.862 1.00 0.42 C ATOM 0 H THR A 49 -4.791 -10.969 0.380 1.00 0.19 H new ATOM 0 HA THR A 49 -5.366 -11.000 3.322 1.00 0.21 H new ATOM 0 HB THR A 49 -2.981 -10.088 3.409 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.766 -10.395 1.449 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.939 -12.286 2.944 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.490 -12.481 3.794 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.390 -12.785 2.043 1.00 0.42 H new ATOM 740 N LYS A 50 -5.844 -8.560 1.420 1.00 0.15 N ATOM 741 CA LYS A 50 -6.180 -7.105 1.377 1.00 0.14 C ATOM 742 C LYS A 50 -4.915 -6.307 1.695 1.00 0.13 C ATOM 743 O LYS A 50 -4.945 -5.334 2.423 1.00 0.16 O ATOM 744 CB LYS A 50 -7.256 -6.794 2.421 1.00 0.18 C ATOM 745 CG LYS A 50 -8.580 -7.452 2.007 1.00 0.29 C ATOM 746 CD LYS A 50 -9.689 -7.101 3.016 1.00 0.81 C ATOM 747 CE LYS A 50 -9.630 -8.038 4.229 1.00 1.46 C ATOM 748 NZ LYS A 50 -9.984 -9.422 3.804 1.00 2.16 N ATOM 0 H LYS A 50 -6.141 -9.103 0.610 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.556 -6.837 0.389 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.945 -7.162 3.399 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.387 -5.716 2.513 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.866 -7.115 1.010 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.456 -8.534 1.954 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.577 -6.067 3.342 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.664 -7.180 2.535 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -8.631 -8.024 4.665 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.319 -7.695 5.001 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.402 -9.935 4.606 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.670 -9.381 3.024 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -9.127 -9.917 3.485 1.00 2.16 H new ATOM 762 N THR A 51 -3.797 -6.745 1.173 1.00 0.11 N ATOM 763 CA THR A 51 -2.495 -6.058 1.451 1.00 0.11 C ATOM 764 C THR A 51 -1.862 -5.557 0.153 1.00 0.09 C ATOM 765 O THR A 51 -1.717 -6.288 -0.807 1.00 0.09 O ATOM 766 CB THR A 51 -1.540 -7.054 2.119 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.111 -7.511 3.336 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.201 -6.372 2.406 1.00 0.23 C ATOM 0 H THR A 51 -3.728 -7.557 0.560 1.00 0.11 H new ATOM 0 HA THR A 51 -2.678 -5.206 2.105 1.00 0.11 H new ATOM 0 HB THR A 51 -1.376 -7.901 1.452 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.015 -7.849 3.167 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.475 -7.083 2.881 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.237 -6.023 1.471 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.360 -5.523 3.071 1.00 0.23 H new ATOM 776 N PHE A 52 -1.453 -4.317 0.138 1.00 0.07 N ATOM 777 CA PHE A 52 -0.783 -3.745 -1.068 1.00 0.07 C ATOM 778 C PHE A 52 0.723 -3.768 -0.815 1.00 0.07 C ATOM 779 O PHE A 52 1.162 -3.508 0.286 1.00 0.09 O ATOM 780 CB PHE A 52 -1.210 -2.285 -1.267 1.00 0.07 C ATOM 781 CG PHE A 52 -2.617 -2.201 -1.807 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.832 -2.189 -3.191 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.703 -2.102 -0.929 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.131 -2.079 -3.697 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.004 -1.997 -1.436 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.217 -1.983 -2.819 1.00 0.09 C ATOM 0 H PHE A 52 -1.555 -3.668 0.918 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.054 -4.324 -1.951 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.149 -1.752 -0.318 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.523 -1.792 -1.955 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.994 -2.265 -3.868 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.537 -2.107 0.138 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.296 -2.068 -4.764 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.843 -1.927 -0.760 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.220 -1.898 -3.209 1.00 0.09 H new ATOM 796 N THR A 53 1.527 -4.072 -1.803 1.00 0.07 N ATOM 797 CA THR A 53 3.009 -4.095 -1.594 1.00 0.08 C ATOM 798 C THR A 53 3.667 -3.283 -2.708 1.00 0.09 C ATOM 799 O THR A 53 3.375 -3.466 -3.874 1.00 0.13 O ATOM 800 CB THR A 53 3.510 -5.544 -1.645 1.00 0.10 C ATOM 801 OG1 THR A 53 2.954 -6.270 -0.560 1.00 0.14 O ATOM 802 CG2 THR A 53 5.039 -5.573 -1.550 1.00 0.12 C ATOM 0 H THR A 53 1.221 -4.306 -2.748 1.00 0.07 H new ATOM 0 HA THR A 53 3.259 -3.667 -0.623 1.00 0.08 H new ATOM 0 HB THR A 53 3.204 -5.998 -2.588 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.271 -7.197 -0.590 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.386 -6.606 -1.587 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.466 -5.016 -2.384 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.354 -5.118 -0.611 1.00 0.12 H new ATOM 810 N VAL A 54 4.560 -2.393 -2.354 1.00 0.09 N ATOM 811 CA VAL A 54 5.262 -1.560 -3.382 1.00 0.10 C ATOM 812 C VAL A 54 6.774 -1.765 -3.220 1.00 0.11 C ATOM 813 O VAL A 54 7.303 -1.677 -2.130 1.00 0.11 O ATOM 814 CB VAL A 54 4.886 -0.073 -3.192 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.737 0.571 -2.088 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.103 0.687 -4.504 1.00 0.12 C ATOM 0 H VAL A 54 4.836 -2.205 -1.390 1.00 0.09 H new ATOM 0 HA VAL A 54 4.962 -1.859 -4.386 1.00 0.10 H new ATOM 0 HB VAL A 54 3.837 -0.021 -2.901 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.453 1.617 -1.974 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.571 0.045 -1.148 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.791 0.508 -2.358 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.837 1.735 -4.366 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.150 0.614 -4.798 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.477 0.253 -5.284 1.00 0.12 H new ATOM 826 N THR A 55 7.466 -2.050 -4.296 1.00 0.12 N ATOM 827 CA THR A 55 8.947 -2.275 -4.214 1.00 0.14 C ATOM 828 C THR A 55 9.674 -1.256 -5.090 1.00 0.14 C ATOM 829 O THR A 55 9.392 -1.126 -6.261 1.00 0.18 O ATOM 830 CB THR A 55 9.259 -3.686 -4.723 1.00 0.18 C ATOM 831 OG1 THR A 55 8.580 -4.637 -3.916 1.00 0.29 O ATOM 832 CG2 THR A 55 10.766 -3.938 -4.651 1.00 0.21 C ATOM 0 H THR A 55 7.069 -2.137 -5.232 1.00 0.12 H new ATOM 0 HA THR A 55 9.278 -2.163 -3.181 1.00 0.14 H new ATOM 0 HB THR A 55 8.928 -3.780 -5.757 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.776 -5.541 -4.240 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.985 -4.942 -5.014 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.287 -3.207 -5.270 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.102 -3.844 -3.618 1.00 0.21 H new ATOM 840 N GLU A 56 10.615 -0.535 -4.536 1.00 0.13 N ATOM 841 CA GLU A 56 11.356 0.478 -5.344 1.00 0.15 C ATOM 842 C GLU A 56 12.535 -0.194 -6.051 1.00 0.18 C ATOM 843 O GLU A 56 12.719 0.065 -7.228 1.00 1.12 O ATOM 844 CB GLU A 56 11.880 1.579 -4.419 1.00 0.18 C ATOM 845 CG GLU A 56 12.427 2.733 -5.259 1.00 0.22 C ATOM 846 CD GLU A 56 12.917 3.852 -4.340 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.989 3.619 -3.144 1.00 1.84 O ATOM 848 OE2 GLU A 56 13.198 4.926 -4.845 1.00 1.95 O ATOM 849 OXT GLU A 56 13.232 -0.956 -5.403 1.00 1.10 O ATOM 0 H GLU A 56 10.902 -0.604 -3.560 1.00 0.13 H new ATOM 0 HA GLU A 56 10.686 0.911 -6.087 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.080 1.935 -3.770 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.663 1.183 -3.772 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.245 2.382 -5.888 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.651 3.110 -5.925 1.00 0.22 H new TER 856 GLU A 56