USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot 180:sc= -0.0875 USER MOD Set 1.2: A 51 THR OG1 : rot 55:sc= 0.6 USER MOD Single : A 2 THR OG1 : rot 35:sc= 0.274 USER MOD Single : A 3 TYR OH : rot 165:sc= -0.157 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -136:sc= -0.152 (180deg=-1.49) USER MOD Single : A 11 THR OG1 : rot 12:sc= 0.394! USER MOD Single : A 13 LYS NZ :NH3+ -156:sc= -0.138 (180deg=-0.797) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.339 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 -94:sc= -0.493 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -135:sc= -2.77 (180deg=-4.83!) USER MOD Single : A 32 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.15) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.3!) USER MOD Single : A 37 ASN : amide:sc= -3.21! C(o=-3.2!,f=-3.1!) USER MOD Single : A 44 THR OG1 : rot -50:sc= -0.314 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00107 USER MOD Single : A 50 LYS NZ :NH3+ -117:sc= -2.82! (180deg=-4.39!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -9.989 -3.201 6.513 1.00 0.23 N ATOM 21 CA THR A 2 -8.670 -2.569 6.815 1.00 0.19 C ATOM 22 C THR A 2 -7.630 -3.070 5.809 1.00 0.15 C ATOM 23 O THR A 2 -7.547 -4.249 5.531 1.00 0.20 O ATOM 24 CB THR A 2 -8.238 -2.949 8.233 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.301 -2.677 9.138 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.008 -2.132 8.632 1.00 0.23 C ATOM 0 HA THR A 2 -8.755 -1.485 6.742 1.00 0.19 H new ATOM 0 HB THR A 2 -7.992 -4.010 8.265 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.158 -2.859 8.700 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.702 -2.404 9.642 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.193 -2.339 7.938 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.251 -1.070 8.600 1.00 0.23 H new ATOM 34 N TYR A 3 -6.833 -2.180 5.265 1.00 0.10 N ATOM 35 CA TYR A 3 -5.784 -2.589 4.272 1.00 0.08 C ATOM 36 C TYR A 3 -4.402 -2.320 4.867 1.00 0.09 C ATOM 37 O TYR A 3 -4.224 -1.407 5.649 1.00 0.18 O ATOM 38 CB TYR A 3 -5.945 -1.773 2.988 1.00 0.08 C ATOM 39 CG TYR A 3 -7.227 -2.165 2.297 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.228 -3.206 1.360 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.416 -1.489 2.592 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.417 -3.570 0.719 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.606 -1.852 1.951 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.607 -2.892 1.015 1.00 0.15 C ATOM 45 OH TYR A 3 -10.780 -3.249 0.381 1.00 0.19 O ATOM 0 H TYR A 3 -6.864 -1.181 5.467 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.892 -3.649 4.044 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.956 -0.708 3.221 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.096 -1.946 2.327 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.310 -3.728 1.132 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.415 -0.687 3.315 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.418 -4.373 -0.003 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.523 -1.329 2.179 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.542 -2.859 0.858 1.00 0.19 H new ATOM 55 N LYS A 4 -3.420 -3.115 4.508 1.00 0.10 N ATOM 56 CA LYS A 4 -2.035 -2.931 5.047 1.00 0.10 C ATOM 57 C LYS A 4 -1.079 -2.640 3.890 1.00 0.10 C ATOM 58 O LYS A 4 -1.206 -3.198 2.817 1.00 0.11 O ATOM 59 CB LYS A 4 -1.599 -4.218 5.756 1.00 0.12 C ATOM 60 CG LYS A 4 -0.192 -4.045 6.340 1.00 0.23 C ATOM 61 CD LYS A 4 0.226 -5.333 7.056 1.00 0.45 C ATOM 62 CE LYS A 4 1.426 -5.050 7.962 1.00 1.22 C ATOM 63 NZ LYS A 4 1.770 -6.282 8.728 1.00 1.98 N ATOM 0 H LYS A 4 -3.522 -3.893 3.856 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.019 -2.099 5.751 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.304 -4.462 6.551 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.610 -5.051 5.054 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.517 -3.812 5.546 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.177 -3.207 7.037 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.605 -5.719 7.646 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.482 -6.101 6.326 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.279 -4.730 7.364 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.194 -4.235 8.648 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.586 -6.091 9.344 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.956 -6.568 9.309 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.008 -7.047 8.066 1.00 1.98 H new ATOM 77 N LEU A 5 -0.119 -1.771 4.101 1.00 0.11 N ATOM 78 CA LEU A 5 0.868 -1.435 3.023 1.00 0.11 C ATOM 79 C LEU A 5 2.280 -1.763 3.511 1.00 0.11 C ATOM 80 O LEU A 5 2.687 -1.348 4.579 1.00 0.12 O ATOM 81 CB LEU A 5 0.770 0.061 2.686 1.00 0.11 C ATOM 82 CG LEU A 5 1.894 0.471 1.719 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.867 -0.421 0.469 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.688 1.931 1.303 1.00 0.13 C ATOM 0 H LEU A 5 0.025 -1.276 4.981 1.00 0.11 H new ATOM 0 HA LEU A 5 0.648 -2.019 2.129 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.200 0.276 2.237 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.836 0.651 3.600 1.00 0.11 H new ATOM 0 HG LEU A 5 2.857 0.356 2.217 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.667 -0.122 -0.209 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.009 -1.461 0.761 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.906 -0.313 -0.034 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.481 2.229 0.617 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.722 2.036 0.808 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.714 2.568 2.187 1.00 0.13 H new ATOM 96 N ILE A 6 3.037 -2.492 2.731 1.00 0.11 N ATOM 97 CA ILE A 6 4.437 -2.840 3.129 1.00 0.13 C ATOM 98 C ILE A 6 5.378 -2.002 2.268 1.00 0.10 C ATOM 99 O ILE A 6 5.317 -2.045 1.055 1.00 0.10 O ATOM 100 CB ILE A 6 4.699 -4.329 2.845 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.577 -5.216 3.433 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.050 -4.736 3.440 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.473 -5.085 4.963 1.00 0.33 C ATOM 0 H ILE A 6 2.744 -2.865 1.828 1.00 0.11 H new ATOM 0 HA ILE A 6 4.592 -2.645 4.190 1.00 0.13 H new ATOM 0 HB ILE A 6 4.714 -4.475 1.765 1.00 0.16 H new ATOM 0 HG12 ILE A 6 2.624 -4.941 2.981 1.00 0.30 H new ATOM 0 HG13 ILE A 6 3.765 -6.257 3.171 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.234 -5.791 3.238 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.841 -4.137 2.989 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.038 -4.570 4.517 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.671 -5.726 5.329 1.00 0.33 H new ATOM 0 HD12 ILE A 6 4.416 -5.386 5.419 1.00 0.33 H new ATOM 0 HD13 ILE A 6 3.258 -4.049 5.226 1.00 0.33 H new ATOM 115 N LEU A 7 6.237 -1.226 2.877 1.00 0.11 N ATOM 116 CA LEU A 7 7.171 -0.367 2.085 1.00 0.12 C ATOM 117 C LEU A 7 8.573 -0.973 2.075 1.00 0.11 C ATOM 118 O LEU A 7 9.233 -1.044 3.091 1.00 0.14 O ATOM 119 CB LEU A 7 7.248 1.015 2.738 1.00 0.16 C ATOM 120 CG LEU A 7 5.874 1.695 2.698 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.912 2.959 3.561 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.501 2.061 1.250 1.00 0.25 C ATOM 0 H LEU A 7 6.333 -1.149 3.890 1.00 0.11 H new ATOM 0 HA LEU A 7 6.801 -0.294 1.062 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.585 0.920 3.770 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.982 1.631 2.218 1.00 0.16 H new ATOM 0 HG LEU A 7 5.122 1.008 3.087 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.937 3.446 3.536 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.157 2.691 4.589 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.669 3.641 3.174 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.523 2.543 1.237 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.247 2.743 0.843 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.468 1.156 0.643 1.00 0.25 H new ATOM 134 N ASN A 8 9.045 -1.376 0.922 1.00 0.10 N ATOM 135 CA ASN A 8 10.424 -1.944 0.806 1.00 0.11 C ATOM 136 C ASN A 8 11.221 -1.021 -0.114 1.00 0.12 C ATOM 137 O ASN A 8 11.556 -1.372 -1.227 1.00 0.14 O ATOM 138 CB ASN A 8 10.351 -3.344 0.195 1.00 0.12 C ATOM 139 CG ASN A 8 9.553 -4.262 1.123 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.995 -4.579 2.210 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.386 -4.701 0.740 1.00 0.17 N ATOM 0 H ASN A 8 8.527 -1.335 0.044 1.00 0.10 H new ATOM 0 HA ASN A 8 10.898 -2.016 1.785 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.878 -3.300 -0.786 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.355 -3.741 0.048 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.844 -5.310 1.353 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.015 -4.435 -0.172 1.00 0.17 H new ATOM 148 N GLY A 9 11.531 0.160 0.349 1.00 0.14 N ATOM 149 CA GLY A 9 12.311 1.117 -0.483 1.00 0.18 C ATOM 150 C GLY A 9 13.796 0.766 -0.428 1.00 0.20 C ATOM 151 O GLY A 9 14.219 -0.074 0.343 1.00 0.24 O ATOM 0 H GLY A 9 11.275 0.504 1.275 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.959 1.086 -1.514 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.156 2.134 -0.124 1.00 0.18 H new ATOM 155 N LYS A 10 14.597 1.424 -1.221 1.00 0.24 N ATOM 156 CA LYS A 10 16.060 1.157 -1.196 1.00 0.30 C ATOM 157 C LYS A 10 16.603 1.579 0.171 1.00 0.34 C ATOM 158 O LYS A 10 17.447 0.925 0.751 1.00 0.52 O ATOM 159 CB LYS A 10 16.742 1.979 -2.293 1.00 0.38 C ATOM 160 CG LYS A 10 16.223 1.527 -3.666 1.00 1.13 C ATOM 161 CD LYS A 10 16.896 2.339 -4.789 1.00 1.51 C ATOM 162 CE LYS A 10 16.169 3.675 -5.001 1.00 2.19 C ATOM 163 NZ LYS A 10 14.824 3.424 -5.590 1.00 2.71 N ATOM 0 H LYS A 10 14.299 2.137 -1.887 1.00 0.24 H new ATOM 0 HA LYS A 10 16.256 0.098 -1.367 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.540 3.040 -2.147 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.823 1.850 -2.240 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.424 0.465 -3.806 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.142 1.656 -3.713 1.00 1.13 H new ATOM 0 HD2 LYS A 10 17.940 2.523 -4.536 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.889 1.764 -5.715 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.069 4.201 -4.051 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.752 4.317 -5.661 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.648 4.104 -6.357 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.786 2.457 -5.970 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.097 3.536 -4.855 1.00 2.71 H new ATOM 177 N THR A 11 16.112 2.684 0.678 1.00 0.41 N ATOM 178 CA THR A 11 16.575 3.195 2.009 1.00 0.53 C ATOM 179 C THR A 11 15.374 3.382 2.938 1.00 0.44 C ATOM 180 O THR A 11 15.524 3.517 4.137 1.00 0.49 O ATOM 181 CB THR A 11 17.269 4.546 1.813 1.00 0.71 C ATOM 182 OG1 THR A 11 17.271 5.259 3.041 1.00 0.78 O ATOM 183 CG2 THR A 11 16.521 5.354 0.751 1.00 0.92 C ATOM 0 H THR A 11 15.404 3.260 0.223 1.00 0.41 H new ATOM 0 HA THR A 11 17.267 2.478 2.451 1.00 0.53 H new ATOM 0 HB THR A 11 18.296 4.384 1.487 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.010 4.657 3.769 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.014 6.316 0.611 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.522 4.805 -0.191 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.493 5.517 1.075 1.00 0.92 H new ATOM 191 N LEU A 12 14.180 3.395 2.400 1.00 0.33 N ATOM 192 CA LEU A 12 12.963 3.578 3.252 1.00 0.30 C ATOM 193 C LEU A 12 12.309 2.216 3.510 1.00 0.30 C ATOM 194 O LEU A 12 11.896 1.540 2.589 1.00 0.60 O ATOM 195 CB LEU A 12 11.975 4.493 2.512 1.00 0.35 C ATOM 196 CG LEU A 12 10.715 4.743 3.360 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.050 5.628 4.571 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.669 5.446 2.490 1.00 0.55 C ATOM 0 H LEU A 12 13.994 3.286 1.403 1.00 0.33 H new ATOM 0 HA LEU A 12 13.240 4.027 4.206 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.457 5.443 2.281 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.694 4.038 1.562 1.00 0.35 H new ATOM 0 HG LEU A 12 10.329 3.790 3.722 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.148 5.795 5.160 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.800 5.132 5.188 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.440 6.585 4.225 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.770 5.629 3.079 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.070 6.395 2.134 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.421 4.814 1.637 1.00 0.55 H new ATOM 210 N LYS A 13 12.195 1.816 4.755 1.00 0.20 N ATOM 211 CA LYS A 13 11.550 0.502 5.080 1.00 0.18 C ATOM 212 C LYS A 13 10.524 0.703 6.198 1.00 0.21 C ATOM 213 O LYS A 13 10.823 1.246 7.243 1.00 0.29 O ATOM 214 CB LYS A 13 12.615 -0.496 5.541 1.00 0.20 C ATOM 215 CG LYS A 13 13.494 -0.886 4.346 1.00 0.28 C ATOM 216 CD LYS A 13 14.440 -2.039 4.725 1.00 0.81 C ATOM 217 CE LYS A 13 15.658 -1.506 5.492 1.00 1.32 C ATOM 218 NZ LYS A 13 16.478 -0.648 4.591 1.00 2.02 N ATOM 0 H LYS A 13 12.522 2.345 5.563 1.00 0.20 H new ATOM 0 HA LYS A 13 11.053 0.114 4.191 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.226 -0.055 6.329 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.141 -1.382 5.963 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.865 -1.185 3.507 1.00 0.28 H new ATOM 0 HG3 LYS A 13 14.075 -0.024 4.018 1.00 0.28 H new ATOM 0 HD2 LYS A 13 13.908 -2.767 5.337 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.769 -2.558 3.825 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.332 -0.933 6.360 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.257 -2.336 5.865 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 17.459 -0.621 4.936 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.460 -1.040 3.628 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 16.088 0.316 4.580 1.00 2.02 H new ATOM 232 N GLY A 14 9.319 0.266 5.981 1.00 0.19 N ATOM 233 CA GLY A 14 8.283 0.437 7.038 1.00 0.24 C ATOM 234 C GLY A 14 6.945 -0.143 6.581 1.00 0.20 C ATOM 235 O GLY A 14 6.820 -0.691 5.503 1.00 0.19 O ATOM 0 H GLY A 14 9.006 -0.198 5.128 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.606 -0.058 7.954 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.166 1.495 7.272 1.00 0.24 H new ATOM 239 N GLU A 15 5.940 -0.017 7.406 1.00 0.19 N ATOM 240 CA GLU A 15 4.592 -0.547 7.052 1.00 0.18 C ATOM 241 C GLU A 15 3.519 0.339 7.692 1.00 0.18 C ATOM 242 O GLU A 15 3.764 1.025 8.663 1.00 0.24 O ATOM 243 CB GLU A 15 4.461 -1.985 7.571 1.00 0.23 C ATOM 244 CG GLU A 15 4.422 -1.993 9.111 1.00 0.43 C ATOM 245 CD GLU A 15 2.993 -1.746 9.613 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.113 -1.563 8.788 1.00 1.68 O ATOM 247 OE2 GLU A 15 2.805 -1.744 10.818 1.00 1.51 O ATOM 0 H GLU A 15 5.997 0.435 8.319 1.00 0.19 H new ATOM 0 HA GLU A 15 4.463 -0.543 5.970 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.554 -2.441 7.175 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.300 -2.585 7.218 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.785 -2.950 9.485 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.089 -1.225 9.502 1.00 0.43 H new ATOM 254 N THR A 16 2.332 0.332 7.147 1.00 0.16 N ATOM 255 CA THR A 16 1.239 1.177 7.716 1.00 0.17 C ATOM 256 C THR A 16 -0.117 0.561 7.374 1.00 0.16 C ATOM 257 O THR A 16 -0.208 -0.368 6.596 1.00 0.25 O ATOM 258 CB THR A 16 1.324 2.590 7.132 1.00 0.18 C ATOM 259 OG1 THR A 16 0.241 3.367 7.623 1.00 0.34 O ATOM 260 CG2 THR A 16 1.254 2.522 5.606 1.00 0.30 C ATOM 0 H THR A 16 2.071 -0.222 6.332 1.00 0.16 H new ATOM 0 HA THR A 16 1.349 1.227 8.799 1.00 0.17 H new ATOM 0 HB THR A 16 2.267 3.049 7.428 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.294 4.273 7.252 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.315 3.529 5.194 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.085 1.925 5.230 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.312 2.063 5.305 1.00 0.30 H new ATOM 268 N THR A 17 -1.176 1.070 7.957 1.00 0.15 N ATOM 269 CA THR A 17 -2.540 0.521 7.680 1.00 0.14 C ATOM 270 C THR A 17 -3.531 1.675 7.528 1.00 0.15 C ATOM 271 O THR A 17 -3.287 2.781 7.970 1.00 0.21 O ATOM 272 CB THR A 17 -2.978 -0.369 8.847 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.226 0.439 9.990 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.873 -1.376 9.165 1.00 0.20 C ATOM 0 H THR A 17 -1.153 1.847 8.617 1.00 0.15 H new ATOM 0 HA THR A 17 -2.516 -0.065 6.761 1.00 0.14 H new ATOM 0 HB THR A 17 -3.888 -0.904 8.574 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.508 -0.129 10.737 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.186 -2.009 9.996 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.682 -1.995 8.289 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.962 -0.843 9.438 1.00 0.20 H new ATOM 282 N THR A 18 -4.649 1.426 6.904 1.00 0.13 N ATOM 283 CA THR A 18 -5.659 2.507 6.719 1.00 0.16 C ATOM 284 C THR A 18 -7.048 1.878 6.554 1.00 0.14 C ATOM 285 O THR A 18 -7.174 0.714 6.229 1.00 0.12 O ATOM 286 CB THR A 18 -5.298 3.333 5.470 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.979 4.578 5.521 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.703 2.585 4.190 1.00 0.18 C ATOM 0 H THR A 18 -4.908 0.520 6.514 1.00 0.13 H new ATOM 0 HA THR A 18 -5.666 3.163 7.589 1.00 0.16 H new ATOM 0 HB THR A 18 -4.220 3.494 5.455 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.751 5.108 4.729 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.440 3.185 3.319 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.179 1.630 4.145 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.779 2.408 4.197 1.00 0.18 H new ATOM 296 N GLU A 19 -8.090 2.642 6.769 1.00 0.17 N ATOM 297 CA GLU A 19 -9.478 2.104 6.621 1.00 0.19 C ATOM 298 C GLU A 19 -10.070 2.625 5.312 1.00 0.20 C ATOM 299 O GLU A 19 -9.971 3.796 4.999 1.00 0.28 O ATOM 300 CB GLU A 19 -10.334 2.585 7.796 1.00 0.27 C ATOM 301 CG GLU A 19 -11.735 1.980 7.691 1.00 1.13 C ATOM 302 CD GLU A 19 -12.574 2.426 8.891 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.038 3.125 9.736 1.00 2.16 O ATOM 304 OE2 GLU A 19 -13.739 2.063 8.943 1.00 2.22 O ATOM 0 H GLU A 19 -8.038 3.623 7.043 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.458 1.014 6.611 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.871 2.295 8.739 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.396 3.673 7.793 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.211 2.297 6.763 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.672 0.892 7.662 1.00 1.13 H new ATOM 311 N ALA A 20 -10.680 1.769 4.534 1.00 0.20 N ATOM 312 CA ALA A 20 -11.269 2.225 3.239 1.00 0.24 C ATOM 313 C ALA A 20 -12.500 1.376 2.906 1.00 0.28 C ATOM 314 O ALA A 20 -12.564 0.202 3.221 1.00 0.39 O ATOM 315 CB ALA A 20 -10.221 2.073 2.130 1.00 0.25 C ATOM 0 H ALA A 20 -10.796 0.776 4.738 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.568 3.270 3.319 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.644 2.404 1.182 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.348 2.680 2.369 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.925 1.027 2.050 1.00 0.25 H new ATOM 321 N VAL A 21 -13.484 1.968 2.283 1.00 0.27 N ATOM 322 CA VAL A 21 -14.719 1.207 1.940 1.00 0.33 C ATOM 323 C VAL A 21 -14.377 0.055 0.994 1.00 0.29 C ATOM 324 O VAL A 21 -15.031 -0.969 0.991 1.00 0.38 O ATOM 325 CB VAL A 21 -15.722 2.140 1.258 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.982 3.356 2.150 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.151 2.604 -0.083 1.00 0.55 C ATOM 0 H VAL A 21 -13.485 2.947 1.997 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.154 0.805 2.855 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.659 1.608 1.092 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.697 4.019 1.662 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.388 3.026 3.106 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.047 3.891 2.318 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.863 3.269 -0.571 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.214 3.136 0.085 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.968 1.738 -0.719 1.00 0.55 H new ATOM 337 N ASP A 22 -13.368 0.213 0.182 1.00 0.23 N ATOM 338 CA ASP A 22 -13.013 -0.884 -0.765 1.00 0.24 C ATOM 339 C ASP A 22 -11.559 -0.741 -1.216 1.00 0.20 C ATOM 340 O ASP A 22 -10.878 0.209 -0.878 1.00 0.26 O ATOM 341 CB ASP A 22 -13.934 -0.817 -1.985 1.00 0.27 C ATOM 342 CG ASP A 22 -13.764 0.533 -2.682 1.00 0.40 C ATOM 343 OD1 ASP A 22 -13.170 1.415 -2.084 1.00 0.98 O ATOM 344 OD2 ASP A 22 -14.227 0.662 -3.804 1.00 1.16 O ATOM 0 H ASP A 22 -12.779 1.044 0.132 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.135 -1.843 -0.262 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.699 -1.627 -2.676 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.971 -0.951 -1.678 1.00 0.27 H new ATOM 349 N ALA A 23 -11.079 -1.691 -1.968 1.00 0.19 N ATOM 350 CA ALA A 23 -9.668 -1.641 -2.436 1.00 0.18 C ATOM 351 C ALA A 23 -9.481 -0.504 -3.446 1.00 0.19 C ATOM 352 O ALA A 23 -8.463 0.158 -3.461 1.00 0.26 O ATOM 353 CB ALA A 23 -9.308 -2.980 -3.093 1.00 0.23 C ATOM 0 H ALA A 23 -11.608 -2.505 -2.280 1.00 0.19 H new ATOM 0 HA ALA A 23 -9.014 -1.460 -1.583 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.275 -2.950 -3.438 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.425 -3.785 -2.367 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.969 -3.158 -3.941 1.00 0.23 H new ATOM 359 N ALA A 24 -10.442 -0.274 -4.303 1.00 0.22 N ATOM 360 CA ALA A 24 -10.298 0.809 -5.316 1.00 0.24 C ATOM 361 C ALA A 24 -9.936 2.126 -4.629 1.00 0.22 C ATOM 362 O ALA A 24 -9.135 2.889 -5.134 1.00 0.27 O ATOM 363 CB ALA A 24 -11.614 0.976 -6.081 1.00 0.29 C ATOM 0 H ALA A 24 -11.320 -0.791 -4.344 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.503 0.540 -6.012 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.506 1.769 -6.821 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.864 0.042 -6.584 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.410 1.237 -5.383 1.00 0.29 H new ATOM 369 N THR A 25 -10.487 2.405 -3.472 1.00 0.20 N ATOM 370 CA THR A 25 -10.145 3.659 -2.750 1.00 0.21 C ATOM 371 C THR A 25 -8.752 3.538 -2.142 1.00 0.17 C ATOM 372 O THR A 25 -8.017 4.502 -2.042 1.00 0.23 O ATOM 373 CB THR A 25 -11.179 3.922 -1.656 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.354 2.747 -0.879 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.508 4.318 -2.303 1.00 0.36 C ATOM 0 H THR A 25 -11.165 1.808 -2.997 1.00 0.20 H new ATOM 0 HA THR A 25 -10.153 4.494 -3.450 1.00 0.21 H new ATOM 0 HB THR A 25 -10.835 4.731 -1.011 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.108 2.231 -1.232 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.249 4.507 -1.526 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.368 5.220 -2.898 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.855 3.509 -2.946 1.00 0.36 H new ATOM 383 N ALA A 26 -8.380 2.354 -1.737 1.00 0.12 N ATOM 384 CA ALA A 26 -7.035 2.154 -1.140 1.00 0.12 C ATOM 385 C ALA A 26 -5.974 2.509 -2.179 1.00 0.13 C ATOM 386 O ALA A 26 -4.957 3.099 -1.875 1.00 0.18 O ATOM 387 CB ALA A 26 -6.895 0.689 -0.730 1.00 0.12 C ATOM 0 H ALA A 26 -8.956 1.514 -1.796 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.907 2.790 -0.264 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.911 0.527 -0.290 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.665 0.440 0.000 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -7.009 0.053 -1.608 1.00 0.12 H new ATOM 393 N GLU A 27 -6.202 2.135 -3.396 1.00 0.13 N ATOM 394 CA GLU A 27 -5.187 2.437 -4.442 1.00 0.17 C ATOM 395 C GLU A 27 -4.940 3.944 -4.498 1.00 0.18 C ATOM 396 O GLU A 27 -3.813 4.396 -4.538 1.00 0.27 O ATOM 397 CB GLU A 27 -5.710 1.958 -5.795 1.00 0.21 C ATOM 398 CG GLU A 27 -5.724 0.429 -5.818 1.00 0.30 C ATOM 399 CD GLU A 27 -6.274 -0.057 -7.159 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.663 0.780 -7.957 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.296 -1.259 -7.365 1.00 1.06 O ATOM 0 H GLU A 27 -7.034 1.639 -3.716 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.253 1.928 -4.204 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.714 2.345 -5.968 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.079 2.340 -6.598 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.716 0.043 -5.665 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.338 0.048 -5.002 1.00 0.30 H new ATOM 408 N LYS A 28 -5.982 4.727 -4.502 1.00 0.17 N ATOM 409 CA LYS A 28 -5.804 6.204 -4.559 1.00 0.21 C ATOM 410 C LYS A 28 -5.155 6.712 -3.266 1.00 0.19 C ATOM 411 O LYS A 28 -4.321 7.596 -3.289 1.00 0.23 O ATOM 412 CB LYS A 28 -7.176 6.854 -4.740 1.00 0.28 C ATOM 413 CG LYS A 28 -7.692 6.550 -6.149 1.00 1.25 C ATOM 414 CD LYS A 28 -9.068 7.195 -6.356 1.00 1.32 C ATOM 415 CE LYS A 28 -10.139 6.429 -5.564 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.483 6.731 -6.130 1.00 2.67 N ATOM 0 H LYS A 28 -6.950 4.408 -4.468 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.154 6.462 -5.395 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.874 6.474 -3.994 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.105 7.931 -4.590 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.989 6.928 -6.892 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.761 5.472 -6.295 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.042 8.236 -6.033 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.321 7.196 -7.416 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.945 5.357 -5.611 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.103 6.714 -4.512 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -12.209 6.213 -5.595 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.666 7.753 -6.063 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.513 6.438 -7.128 1.00 2.67 H new ATOM 430 N VAL A 29 -5.545 6.180 -2.138 1.00 0.18 N ATOM 431 CA VAL A 29 -4.964 6.659 -0.849 1.00 0.18 C ATOM 432 C VAL A 29 -3.494 6.242 -0.730 1.00 0.15 C ATOM 433 O VAL A 29 -2.630 7.057 -0.469 1.00 0.18 O ATOM 434 CB VAL A 29 -5.755 6.046 0.312 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.075 6.384 1.642 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.179 6.605 0.314 1.00 0.23 C ATOM 0 H VAL A 29 -6.238 5.437 -2.053 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.023 7.747 -0.818 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.787 4.963 0.189 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.643 5.945 2.463 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.062 5.982 1.645 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.036 7.466 1.766 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.740 6.168 1.140 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.145 7.688 0.431 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.668 6.358 -0.628 1.00 0.23 H new ATOM 446 N PHE A 30 -3.203 4.983 -0.892 1.00 0.10 N ATOM 447 CA PHE A 30 -1.789 4.529 -0.756 1.00 0.09 C ATOM 448 C PHE A 30 -0.916 5.160 -1.841 1.00 0.10 C ATOM 449 O PHE A 30 0.217 5.521 -1.594 1.00 0.15 O ATOM 450 CB PHE A 30 -1.701 2.998 -0.844 1.00 0.10 C ATOM 451 CG PHE A 30 -2.188 2.372 0.453 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.540 2.655 1.668 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.287 1.501 0.441 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.991 2.070 2.857 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.734 0.919 1.635 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.086 1.203 2.840 1.00 0.10 C ATOM 0 H PHE A 30 -3.878 4.250 -1.112 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.425 4.847 0.221 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.303 2.639 -1.679 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.672 2.696 -1.039 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.693 3.325 1.684 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.789 1.279 -0.489 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.491 2.289 3.789 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.581 0.249 1.624 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.432 0.752 3.758 1.00 0.10 H new ATOM 466 N LYS A 31 -1.413 5.304 -3.038 1.00 0.10 N ATOM 467 CA LYS A 31 -0.571 5.920 -4.099 1.00 0.12 C ATOM 468 C LYS A 31 -0.176 7.332 -3.668 1.00 0.13 C ATOM 469 O LYS A 31 0.943 7.760 -3.870 1.00 0.16 O ATOM 470 CB LYS A 31 -1.339 5.971 -5.425 1.00 0.13 C ATOM 471 CG LYS A 31 -0.448 6.607 -6.498 1.00 0.21 C ATOM 472 CD LYS A 31 -1.033 6.346 -7.891 1.00 0.67 C ATOM 473 CE LYS A 31 -2.374 7.070 -8.047 1.00 1.32 C ATOM 474 NZ LYS A 31 -3.446 6.276 -7.383 1.00 2.07 N ATOM 0 H LYS A 31 -2.352 5.026 -3.324 1.00 0.10 H new ATOM 0 HA LYS A 31 0.326 5.317 -4.243 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.633 4.966 -5.728 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.255 6.549 -5.306 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.366 7.680 -6.325 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.560 6.196 -6.435 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.336 6.688 -8.656 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.170 5.275 -8.041 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.316 8.065 -7.605 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.607 7.204 -9.103 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -4.278 6.228 -8.005 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -3.099 5.314 -7.194 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.710 6.731 -6.486 1.00 2.07 H new ATOM 488 N GLN A 32 -1.081 8.062 -3.071 1.00 0.13 N ATOM 489 CA GLN A 32 -0.738 9.439 -2.624 1.00 0.16 C ATOM 490 C GLN A 32 0.246 9.354 -1.457 1.00 0.16 C ATOM 491 O GLN A 32 1.200 10.101 -1.375 1.00 0.19 O ATOM 492 CB GLN A 32 -2.011 10.151 -2.158 1.00 0.19 C ATOM 493 CG GLN A 32 -2.918 10.419 -3.360 1.00 0.28 C ATOM 494 CD GLN A 32 -2.284 11.484 -4.256 1.00 1.02 C ATOM 495 OE1 GLN A 32 -2.043 11.247 -5.423 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.001 12.657 -3.758 1.00 1.77 N ATOM 0 H GLN A 32 -2.037 7.764 -2.876 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.289 9.993 -3.448 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.535 9.538 -1.424 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.756 11.089 -1.666 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -3.071 9.499 -3.924 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -3.899 10.752 -3.021 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.203 12.857 -2.778 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -1.578 13.373 -4.348 1.00 1.77 H new ATOM 505 N TYR A 33 0.016 8.441 -0.553 1.00 0.14 N ATOM 506 CA TYR A 33 0.926 8.292 0.617 1.00 0.15 C ATOM 507 C TYR A 33 2.337 7.970 0.130 1.00 0.16 C ATOM 508 O TYR A 33 3.309 8.551 0.573 1.00 0.19 O ATOM 509 CB TYR A 33 0.419 7.158 1.511 1.00 0.17 C ATOM 510 CG TYR A 33 1.263 7.078 2.761 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.407 6.273 2.793 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.896 7.815 3.893 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.183 6.204 3.957 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.671 7.748 5.056 1.00 0.24 C ATOM 515 CZ TYR A 33 2.814 6.942 5.088 1.00 0.26 C ATOM 516 OH TYR A 33 3.578 6.874 6.236 1.00 0.30 O ATOM 0 H TYR A 33 -0.768 7.789 -0.575 1.00 0.14 H new ATOM 0 HA TYR A 33 0.946 9.222 1.185 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.624 7.330 1.776 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.460 6.211 0.972 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.692 5.705 1.920 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.013 8.436 3.869 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.065 5.582 3.982 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.387 8.318 5.928 1.00 0.24 H new ATOM 0 HH TYR A 33 3.183 7.447 6.926 1.00 0.30 H new ATOM 526 N ALA A 34 2.456 7.046 -0.782 1.00 0.15 N ATOM 527 CA ALA A 34 3.804 6.684 -1.300 1.00 0.18 C ATOM 528 C ALA A 34 4.451 7.918 -1.933 1.00 0.20 C ATOM 529 O ALA A 34 5.620 8.187 -1.735 1.00 0.25 O ATOM 530 CB ALA A 34 3.661 5.567 -2.340 1.00 0.20 C ATOM 0 H ALA A 34 1.679 6.527 -1.190 1.00 0.15 H new ATOM 0 HA ALA A 34 4.435 6.332 -0.484 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.646 5.298 -2.723 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.201 4.694 -1.876 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.034 5.913 -3.162 1.00 0.20 H new ATOM 536 N ASN A 35 3.704 8.673 -2.689 1.00 0.20 N ATOM 537 CA ASN A 35 4.291 9.886 -3.321 1.00 0.25 C ATOM 538 C ASN A 35 4.796 10.822 -2.225 1.00 0.26 C ATOM 539 O ASN A 35 5.849 11.418 -2.341 1.00 0.33 O ATOM 540 CB ASN A 35 3.223 10.594 -4.157 1.00 0.29 C ATOM 541 CG ASN A 35 2.899 9.747 -5.390 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.686 8.915 -5.792 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.765 9.925 -6.011 1.00 1.23 N ATOM 0 H ASN A 35 2.719 8.504 -2.895 1.00 0.20 H new ATOM 0 HA ASN A 35 5.120 9.602 -3.969 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.323 10.749 -3.562 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.577 11.579 -4.461 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.541 9.365 -6.834 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.103 10.624 -5.674 1.00 1.23 H new ATOM 550 N ASP A 36 4.055 10.957 -1.160 1.00 0.26 N ATOM 551 CA ASP A 36 4.487 11.855 -0.055 1.00 0.30 C ATOM 552 C ASP A 36 5.776 11.324 0.577 1.00 0.32 C ATOM 553 O ASP A 36 6.544 12.073 1.147 1.00 0.45 O ATOM 554 CB ASP A 36 3.388 11.916 1.007 1.00 0.38 C ATOM 555 CG ASP A 36 2.185 12.683 0.458 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.368 13.436 -0.485 1.00 1.29 O ATOM 557 OD2 ASP A 36 1.099 12.503 0.986 1.00 1.19 O ATOM 0 H ASP A 36 3.165 10.482 -1.008 1.00 0.26 H new ATOM 0 HA ASP A 36 4.670 12.853 -0.454 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.089 10.908 1.293 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.764 12.405 1.906 1.00 0.38 H new ATOM 562 N ASN A 37 6.020 10.038 0.498 1.00 0.33 N ATOM 563 CA ASN A 37 7.256 9.459 1.111 1.00 0.40 C ATOM 564 C ASN A 37 8.324 9.241 0.036 1.00 0.42 C ATOM 565 O ASN A 37 9.388 8.719 0.307 1.00 0.59 O ATOM 566 CB ASN A 37 6.912 8.120 1.762 1.00 0.43 C ATOM 567 CG ASN A 37 5.963 8.358 2.936 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.375 8.816 3.984 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.697 8.073 2.803 1.00 0.59 N ATOM 0 H ASN A 37 5.413 9.362 0.033 1.00 0.33 H new ATOM 0 HA ASN A 37 7.642 10.149 1.861 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.447 7.457 1.033 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.820 7.627 2.108 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.054 8.235 3.578 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.350 7.689 1.924 1.00 0.59 H new ATOM 576 N GLY A 38 8.069 9.660 -1.175 1.00 0.32 N ATOM 577 CA GLY A 38 9.090 9.500 -2.251 1.00 0.38 C ATOM 578 C GLY A 38 9.226 8.036 -2.687 1.00 0.39 C ATOM 579 O GLY A 38 10.301 7.601 -3.049 1.00 0.72 O ATOM 0 H GLY A 38 7.199 10.106 -1.465 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.813 10.112 -3.110 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.054 9.866 -1.896 1.00 0.38 H new ATOM 583 N VAL A 39 8.155 7.274 -2.687 1.00 0.24 N ATOM 584 CA VAL A 39 8.231 5.843 -3.135 1.00 0.22 C ATOM 585 C VAL A 39 7.480 5.712 -4.463 1.00 0.25 C ATOM 586 O VAL A 39 6.310 6.024 -4.548 1.00 0.40 O ATOM 587 CB VAL A 39 7.564 4.943 -2.093 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.644 3.487 -2.552 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.285 5.090 -0.753 1.00 0.32 C ATOM 0 H VAL A 39 7.228 7.583 -2.395 1.00 0.24 H new ATOM 0 HA VAL A 39 9.273 5.545 -3.255 1.00 0.22 H new ATOM 0 HB VAL A 39 6.520 5.234 -1.979 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.169 2.845 -1.810 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.131 3.378 -3.508 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.689 3.198 -2.666 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.809 4.448 -0.011 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.329 4.799 -0.868 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.232 6.127 -0.423 1.00 0.32 H new ATOM 599 N ASP A 40 8.131 5.251 -5.501 1.00 0.27 N ATOM 600 CA ASP A 40 7.429 5.105 -6.817 1.00 0.29 C ATOM 601 C ASP A 40 8.040 3.958 -7.632 1.00 0.26 C ATOM 602 O ASP A 40 9.089 4.099 -8.225 1.00 0.36 O ATOM 603 CB ASP A 40 7.555 6.410 -7.612 1.00 0.39 C ATOM 604 CG ASP A 40 6.627 7.474 -7.016 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.586 7.104 -6.500 1.00 1.21 O ATOM 606 OD2 ASP A 40 6.975 8.640 -7.089 1.00 1.33 O ATOM 0 H ASP A 40 9.112 4.971 -5.497 1.00 0.27 H new ATOM 0 HA ASP A 40 6.379 4.883 -6.627 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.587 6.761 -7.591 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.299 6.236 -8.657 1.00 0.39 H new ATOM 611 N GLY A 41 7.405 2.814 -7.648 1.00 0.20 N ATOM 612 CA GLY A 41 7.985 1.665 -8.412 1.00 0.22 C ATOM 613 C GLY A 41 6.896 0.673 -8.825 1.00 0.18 C ATOM 614 O GLY A 41 5.878 1.051 -9.370 1.00 0.26 O ATOM 0 H GLY A 41 6.522 2.625 -7.173 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.499 2.036 -9.299 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.731 1.157 -7.801 1.00 0.22 H new ATOM 618 N GLU A 42 7.105 -0.600 -8.596 1.00 0.13 N ATOM 619 CA GLU A 42 6.088 -1.615 -9.007 1.00 0.15 C ATOM 620 C GLU A 42 5.074 -1.826 -7.888 1.00 0.14 C ATOM 621 O GLU A 42 5.426 -2.076 -6.752 1.00 0.18 O ATOM 622 CB GLU A 42 6.789 -2.943 -9.304 1.00 0.21 C ATOM 623 CG GLU A 42 7.671 -2.797 -10.549 1.00 0.31 C ATOM 624 CD GLU A 42 8.937 -2.013 -10.196 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.168 -1.790 -9.018 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.656 -1.648 -11.111 1.00 2.07 O ATOM 0 H GLU A 42 7.936 -0.979 -8.142 1.00 0.13 H new ATOM 0 HA GLU A 42 5.571 -1.258 -9.897 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.396 -3.243 -8.450 1.00 0.21 H new ATOM 0 HB3 GLU A 42 6.049 -3.728 -9.461 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.937 -3.781 -10.935 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.121 -2.283 -11.337 1.00 0.31 H new ATOM 633 N TRP A 43 3.811 -1.725 -8.209 1.00 0.13 N ATOM 634 CA TRP A 43 2.744 -1.917 -7.185 1.00 0.11 C ATOM 635 C TRP A 43 2.092 -3.285 -7.361 1.00 0.11 C ATOM 636 O TRP A 43 1.791 -3.705 -8.461 1.00 0.13 O ATOM 637 CB TRP A 43 1.684 -0.831 -7.369 1.00 0.12 C ATOM 638 CG TRP A 43 2.218 0.464 -6.866 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.058 1.277 -7.544 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.963 1.106 -5.588 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.335 2.382 -6.760 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.680 2.321 -5.545 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.182 0.753 -4.474 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.627 3.159 -4.435 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.125 1.595 -3.353 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.846 2.795 -3.334 1.00 0.12 C ATOM 0 H TRP A 43 3.470 -1.515 -9.147 1.00 0.13 H new ATOM 0 HA TRP A 43 3.182 -1.855 -6.189 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.415 -0.743 -8.422 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.775 -1.098 -6.829 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.448 1.094 -8.534 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.947 3.147 -7.044 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.623 -0.171 -4.481 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.185 4.084 -4.424 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.522 1.316 -2.501 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.799 3.440 -2.469 1.00 0.12 H new ATOM 657 N THR A 44 1.853 -3.973 -6.276 1.00 0.10 N ATOM 658 CA THR A 44 1.194 -5.313 -6.342 1.00 0.10 C ATOM 659 C THR A 44 0.061 -5.331 -5.317 1.00 0.11 C ATOM 660 O THR A 44 0.141 -4.689 -4.290 1.00 0.22 O ATOM 661 CB THR A 44 2.215 -6.404 -6.007 1.00 0.12 C ATOM 662 OG1 THR A 44 2.728 -6.185 -4.703 1.00 0.22 O ATOM 663 CG2 THR A 44 3.360 -6.368 -7.021 1.00 0.22 C ATOM 0 H THR A 44 2.089 -3.660 -5.334 1.00 0.10 H new ATOM 0 HA THR A 44 0.802 -5.497 -7.342 1.00 0.10 H new ATOM 0 HB THR A 44 1.729 -7.379 -6.048 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.013 -5.251 -4.616 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.085 -7.146 -6.779 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.965 -6.539 -8.022 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.848 -5.394 -6.985 1.00 0.22 H new ATOM 671 N TYR A 45 -1.008 -6.036 -5.599 1.00 0.09 N ATOM 672 CA TYR A 45 -2.171 -6.070 -4.654 1.00 0.09 C ATOM 673 C TYR A 45 -2.644 -7.512 -4.449 1.00 0.10 C ATOM 674 O TYR A 45 -2.841 -8.254 -5.391 1.00 0.10 O ATOM 675 CB TYR A 45 -3.306 -5.229 -5.254 1.00 0.10 C ATOM 676 CG TYR A 45 -4.584 -5.429 -4.468 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.689 -4.937 -3.162 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.665 -6.108 -5.049 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.873 -5.122 -2.437 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.848 -6.292 -4.324 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.952 -5.799 -3.018 1.00 0.11 C ATOM 682 OH TYR A 45 -8.118 -5.981 -2.303 1.00 0.12 O ATOM 0 H TYR A 45 -1.126 -6.592 -6.446 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.874 -5.666 -3.686 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.029 -4.175 -5.247 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.464 -5.510 -6.295 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.857 -4.415 -2.713 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.585 -6.489 -6.056 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.954 -4.742 -1.429 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.680 -6.814 -4.772 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.766 -6.469 -2.853 1.00 0.12 H new ATOM 692 N ASP A 46 -2.845 -7.899 -3.212 1.00 0.10 N ATOM 693 CA ASP A 46 -3.330 -9.281 -2.902 1.00 0.12 C ATOM 694 C ASP A 46 -4.725 -9.175 -2.281 1.00 0.13 C ATOM 695 O ASP A 46 -4.888 -8.712 -1.170 1.00 0.19 O ATOM 696 CB ASP A 46 -2.376 -9.944 -1.904 1.00 0.13 C ATOM 697 CG ASP A 46 -2.836 -11.376 -1.628 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.982 -11.677 -1.923 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.036 -12.148 -1.125 1.00 0.21 O ATOM 0 H ASP A 46 -2.692 -7.309 -2.394 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.368 -9.880 -3.812 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.362 -9.948 -2.303 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.351 -9.374 -0.975 1.00 0.13 H new ATOM 704 N ASP A 47 -5.732 -9.592 -2.995 1.00 0.17 N ATOM 705 CA ASP A 47 -7.120 -9.509 -2.459 1.00 0.20 C ATOM 706 C ASP A 47 -7.306 -10.506 -1.311 1.00 0.22 C ATOM 707 O ASP A 47 -8.118 -10.305 -0.429 1.00 0.31 O ATOM 708 CB ASP A 47 -8.117 -9.825 -3.572 1.00 0.26 C ATOM 709 CG ASP A 47 -9.524 -9.436 -3.118 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.693 -9.180 -1.937 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.407 -9.396 -3.957 1.00 1.16 O ATOM 0 H ASP A 47 -5.654 -9.989 -3.931 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.294 -8.500 -2.085 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.852 -9.281 -4.478 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.082 -10.887 -3.816 1.00 0.26 H new ATOM 716 N ALA A 48 -6.568 -11.580 -1.317 1.00 0.21 N ATOM 717 CA ALA A 48 -6.711 -12.591 -0.231 1.00 0.23 C ATOM 718 C ALA A 48 -6.308 -11.976 1.110 1.00 0.22 C ATOM 719 O ALA A 48 -6.926 -12.224 2.127 1.00 0.30 O ATOM 720 CB ALA A 48 -5.806 -13.787 -0.532 1.00 0.29 C ATOM 0 H ALA A 48 -5.871 -11.803 -2.028 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.750 -12.917 -0.178 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.908 -14.529 0.260 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.095 -14.231 -1.484 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.769 -13.454 -0.587 1.00 0.29 H new ATOM 726 N THR A 49 -5.271 -11.182 1.117 1.00 0.19 N ATOM 727 CA THR A 49 -4.802 -10.547 2.391 1.00 0.21 C ATOM 728 C THR A 49 -5.172 -9.063 2.404 1.00 0.18 C ATOM 729 O THR A 49 -4.876 -8.354 3.346 1.00 0.20 O ATOM 730 CB THR A 49 -3.280 -10.689 2.490 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.673 -10.033 1.385 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.899 -12.170 2.478 1.00 0.42 C ATOM 0 H THR A 49 -4.723 -10.942 0.291 1.00 0.19 H new ATOM 0 HA THR A 49 -5.280 -11.041 3.237 1.00 0.21 H new ATOM 0 HB THR A 49 -2.933 -10.236 3.419 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.699 -10.121 1.447 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.816 -12.268 2.549 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.365 -12.672 3.326 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.245 -12.627 1.551 1.00 0.42 H new ATOM 740 N LYS A 50 -5.810 -8.576 1.372 1.00 0.15 N ATOM 741 CA LYS A 50 -6.182 -7.130 1.351 1.00 0.14 C ATOM 742 C LYS A 50 -4.938 -6.309 1.698 1.00 0.13 C ATOM 743 O LYS A 50 -4.996 -5.346 2.437 1.00 0.16 O ATOM 744 CB LYS A 50 -7.280 -6.874 2.385 1.00 0.18 C ATOM 745 CG LYS A 50 -8.579 -7.534 1.918 1.00 0.29 C ATOM 746 CD LYS A 50 -9.678 -7.321 2.969 1.00 0.81 C ATOM 747 CE LYS A 50 -10.086 -5.837 3.037 1.00 1.46 C ATOM 748 NZ LYS A 50 -9.273 -5.149 4.080 1.00 2.16 N ATOM 0 H LYS A 50 -6.088 -9.111 0.549 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.552 -6.846 0.366 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.983 -7.275 3.354 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.430 -5.802 2.515 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.890 -7.111 0.963 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.419 -8.600 1.757 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.547 -7.931 2.723 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.323 -7.651 3.945 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.933 -5.361 2.068 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.147 -5.750 3.271 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -9.899 -4.800 4.834 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.586 -5.818 4.482 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -8.766 -4.348 3.653 1.00 2.16 H new ATOM 762 N THR A 51 -3.809 -6.719 1.180 1.00 0.11 N ATOM 763 CA THR A 51 -2.522 -6.011 1.479 1.00 0.11 C ATOM 764 C THR A 51 -1.888 -5.481 0.192 1.00 0.09 C ATOM 765 O THR A 51 -1.747 -6.189 -0.785 1.00 0.09 O ATOM 766 CB THR A 51 -1.556 -6.997 2.144 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.132 -7.476 3.350 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.231 -6.295 2.456 1.00 0.23 C ATOM 0 H THR A 51 -3.720 -7.521 0.556 1.00 0.11 H new ATOM 0 HA THR A 51 -2.726 -5.170 2.142 1.00 0.11 H new ATOM 0 HB THR A 51 -1.369 -7.832 1.468 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.018 -7.851 3.163 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.452 -7.001 2.929 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.212 -5.926 1.531 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.413 -5.458 3.131 1.00 0.23 H new ATOM 776 N PHE A 52 -1.465 -4.245 0.207 1.00 0.07 N ATOM 777 CA PHE A 52 -0.787 -3.659 -0.986 1.00 0.07 C ATOM 778 C PHE A 52 0.714 -3.694 -0.716 1.00 0.07 C ATOM 779 O PHE A 52 1.147 -3.424 0.384 1.00 0.09 O ATOM 780 CB PHE A 52 -1.213 -2.197 -1.170 1.00 0.07 C ATOM 781 CG PHE A 52 -2.592 -2.121 -1.780 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.735 -2.109 -3.171 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.720 -2.042 -0.958 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.007 -2.019 -3.744 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.996 -1.954 -1.529 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.139 -1.941 -2.923 1.00 0.09 C ATOM 0 H PHE A 52 -1.561 -3.612 1.001 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.050 -4.221 -1.882 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.206 -1.686 -0.207 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.497 -1.681 -1.810 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.862 -2.169 -3.803 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.608 -2.049 0.116 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.117 -2.010 -4.818 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.869 -1.896 -0.896 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.122 -1.871 -3.364 1.00 0.09 H new ATOM 796 N THR A 53 1.521 -4.016 -1.691 1.00 0.07 N ATOM 797 CA THR A 53 2.999 -4.052 -1.470 1.00 0.08 C ATOM 798 C THR A 53 3.670 -3.255 -2.583 1.00 0.09 C ATOM 799 O THR A 53 3.371 -3.426 -3.748 1.00 0.13 O ATOM 800 CB THR A 53 3.485 -5.505 -1.503 1.00 0.10 C ATOM 801 OG1 THR A 53 2.926 -6.213 -0.405 1.00 0.14 O ATOM 802 CG2 THR A 53 5.011 -5.542 -1.413 1.00 0.12 C ATOM 0 H THR A 53 1.221 -4.257 -2.635 1.00 0.07 H new ATOM 0 HA THR A 53 3.248 -3.620 -0.501 1.00 0.08 H new ATOM 0 HB THR A 53 3.170 -5.971 -2.437 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.234 -7.143 -0.425 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.352 -6.577 -1.437 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.438 -5.000 -2.256 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.332 -5.076 -0.482 1.00 0.12 H new ATOM 810 N VAL A 54 4.572 -2.384 -2.225 1.00 0.09 N ATOM 811 CA VAL A 54 5.284 -1.553 -3.243 1.00 0.10 C ATOM 812 C VAL A 54 6.789 -1.791 -3.092 1.00 0.11 C ATOM 813 O VAL A 54 7.326 -1.716 -2.005 1.00 0.11 O ATOM 814 CB VAL A 54 4.935 -0.074 -3.012 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.692 0.472 -1.798 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.299 0.743 -4.253 1.00 0.12 C ATOM 0 H VAL A 54 4.851 -2.209 -1.260 1.00 0.09 H new ATOM 0 HA VAL A 54 4.980 -1.826 -4.254 1.00 0.10 H new ATOM 0 HB VAL A 54 3.864 0.006 -2.824 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.433 1.520 -1.649 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.418 -0.099 -0.911 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.765 0.384 -1.969 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.050 1.791 -4.085 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.367 0.651 -4.449 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.739 0.370 -5.111 1.00 0.12 H new ATOM 826 N THR A 55 7.465 -2.096 -4.173 1.00 0.12 N ATOM 827 CA THR A 55 8.939 -2.363 -4.099 1.00 0.14 C ATOM 828 C THR A 55 9.689 -1.444 -5.064 1.00 0.14 C ATOM 829 O THR A 55 9.374 -1.362 -6.234 1.00 0.18 O ATOM 830 CB THR A 55 9.194 -3.820 -4.489 1.00 0.18 C ATOM 831 OG1 THR A 55 8.456 -4.671 -3.624 1.00 0.29 O ATOM 832 CG2 THR A 55 10.685 -4.131 -4.359 1.00 0.21 C ATOM 0 H THR A 55 7.060 -2.172 -5.106 1.00 0.12 H new ATOM 0 HA THR A 55 9.292 -2.175 -3.085 1.00 0.14 H new ATOM 0 HB THR A 55 8.880 -3.983 -5.520 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.615 -5.606 -3.871 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.866 -5.169 -4.637 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.252 -3.475 -5.019 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.002 -3.971 -3.328 1.00 0.21 H new ATOM 840 N GLU A 56 10.685 -0.753 -4.577 1.00 0.13 N ATOM 841 CA GLU A 56 11.467 0.162 -5.459 1.00 0.15 C ATOM 842 C GLU A 56 12.609 -0.619 -6.112 1.00 0.18 C ATOM 843 O GLU A 56 13.056 -0.205 -7.169 1.00 1.12 O ATOM 844 CB GLU A 56 12.046 1.304 -4.623 1.00 0.18 C ATOM 845 CG GLU A 56 10.908 2.192 -4.118 1.00 0.22 C ATOM 846 CD GLU A 56 10.269 2.931 -5.296 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.975 3.670 -5.960 1.00 1.95 O ATOM 848 OE2 GLU A 56 9.084 2.741 -5.515 1.00 1.84 O ATOM 849 OXT GLU A 56 13.018 -1.619 -5.543 1.00 1.10 O ATOM 0 H GLU A 56 10.991 -0.783 -3.605 1.00 0.13 H new ATOM 0 HA GLU A 56 10.815 0.571 -6.231 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.610 0.903 -3.781 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.742 1.891 -5.222 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.160 1.586 -3.608 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.288 2.908 -3.390 1.00 0.22 H new