USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 291 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 17 THR OG1 : rot -127:sc= 1.32 USER MOD Set 1.2: A 19 THR OG1 : rot 31:sc= 0.116 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0169 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 48:sc= -0.263! USER MOD Single : A 18 LYS NZ :NH3+ 145:sc= -2.05! (180deg=-4.17!) USER MOD Single : A 22 SER OG : rot -48:sc= 0.148 USER MOD Single : A 23 ASN : amide:sc= -0.373 K(o=-0.37,f=-6.7!) USER MOD Single : A 26 TYR OH : rot 100:sc= 0.0354 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.159 -0.605 10.583 1.00 2.96 N ATOM 2 CA GLY A 1 -0.230 -1.516 9.873 1.00 2.38 C ATOM 3 C GLY A 1 -0.525 -1.579 8.390 1.00 1.73 C ATOM 4 O GLY A 1 -1.217 -2.486 7.926 1.00 2.00 O ATOM 0 H1 GLY A 1 -0.924 -0.590 11.596 1.00 2.96 H new ATOM 0 H2 GLY A 1 -1.070 0.355 10.192 1.00 2.96 H new ATOM 0 H3 GLY A 1 -2.136 -0.940 10.459 1.00 2.96 H new ATOM 0 HA2 GLY A 1 0.796 -1.180 10.025 1.00 2.38 H new ATOM 0 HA3 GLY A 1 -0.304 -2.516 10.301 1.00 2.38 H new ATOM 10 N THR A 2 0.002 -0.618 7.642 1.00 1.13 N ATOM 11 CA THR A 2 -0.232 -0.547 6.207 1.00 0.62 C ATOM 12 C THR A 2 0.861 -1.277 5.426 1.00 0.47 C ATOM 13 O THR A 2 1.037 -1.050 4.229 1.00 0.51 O ATOM 14 CB THR A 2 -0.311 0.920 5.739 1.00 0.67 C ATOM 15 OG1 THR A 2 0.745 1.684 6.343 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.653 1.534 6.097 1.00 1.00 C ATOM 0 H THR A 2 0.597 0.126 8.008 1.00 1.13 H new ATOM 0 HA THR A 2 -1.185 -1.038 6.009 1.00 0.62 H new ATOM 0 HB THR A 2 -0.201 0.937 4.655 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.690 2.614 6.040 1.00 1.13 H new ATOM 0 HG21 THR A 2 -1.682 2.569 5.756 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.451 0.970 5.615 1.00 1.00 H new ATOM 0 HG23 THR A 2 -1.790 1.504 7.178 1.00 1.00 H new ATOM 24 N THR A 3 1.595 -2.140 6.118 1.00 0.58 N ATOM 25 CA THR A 3 2.645 -2.927 5.492 1.00 0.55 C ATOM 26 C THR A 3 2.033 -3.967 4.561 1.00 0.43 C ATOM 27 O THR A 3 1.310 -4.862 5.003 1.00 0.53 O ATOM 28 CB THR A 3 3.504 -3.630 6.555 1.00 0.70 C ATOM 29 OG1 THR A 3 3.869 -2.689 7.577 1.00 1.12 O ATOM 30 CG2 THR A 3 4.763 -4.221 5.934 1.00 0.98 C ATOM 0 H THR A 3 1.480 -2.311 7.117 1.00 0.58 H new ATOM 0 HA THR A 3 3.280 -2.254 4.917 1.00 0.55 H new ATOM 0 HB THR A 3 2.920 -4.441 6.989 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.415 -3.138 8.255 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.354 -4.713 6.707 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.485 -4.949 5.171 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.352 -3.425 5.479 1.00 0.98 H new ATOM 38 N CYS A 4 2.313 -3.837 3.277 1.00 0.39 N ATOM 39 CA CYS A 4 1.712 -4.699 2.278 1.00 0.45 C ATOM 40 C CYS A 4 2.788 -5.426 1.477 1.00 0.38 C ATOM 41 O CYS A 4 3.923 -4.964 1.389 1.00 0.51 O ATOM 42 CB CYS A 4 0.820 -3.861 1.356 1.00 0.73 C ATOM 43 SG CYS A 4 0.060 -4.784 -0.015 1.00 1.01 S ATOM 0 H CYS A 4 2.956 -3.140 2.901 1.00 0.39 H new ATOM 0 HA CYS A 4 1.102 -5.454 2.775 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.029 -3.408 1.953 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.414 -3.046 0.942 1.00 0.73 H new ATOM 48 N TYR A 5 2.439 -6.578 0.922 1.00 0.47 N ATOM 49 CA TYR A 5 3.358 -7.340 0.088 1.00 0.50 C ATOM 50 C TYR A 5 2.689 -7.765 -1.210 1.00 0.61 C ATOM 51 O TYR A 5 1.658 -8.440 -1.196 1.00 0.85 O ATOM 52 CB TYR A 5 3.858 -8.590 0.816 1.00 0.58 C ATOM 53 CG TYR A 5 4.935 -8.337 1.846 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.282 -8.359 1.491 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.611 -8.092 3.174 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.269 -8.143 2.432 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.594 -7.873 4.119 1.00 0.69 C ATOM 58 CZ TYR A 5 6.918 -7.900 3.743 1.00 0.70 C ATOM 59 OH TYR A 5 7.901 -7.691 4.684 1.00 0.81 O ATOM 0 H TYR A 5 1.521 -7.007 1.035 1.00 0.47 H new ATOM 0 HA TYR A 5 4.204 -6.689 -0.133 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.011 -9.070 1.307 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.240 -9.295 0.077 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.558 -8.548 0.464 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.573 -8.072 3.473 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.309 -8.164 2.143 1.00 0.66 H new ATOM 0 HE2 TYR A 5 5.325 -7.682 5.147 1.00 0.69 H new ATOM 0 HH TYR A 5 7.488 -7.533 5.559 1.00 0.81 H new ATOM 69 N CYS A 6 3.273 -7.359 -2.323 1.00 0.51 N ATOM 70 CA CYS A 6 2.852 -7.843 -3.627 1.00 0.62 C ATOM 71 C CYS A 6 3.848 -8.879 -4.114 1.00 0.70 C ATOM 72 O CYS A 6 4.928 -8.531 -4.598 1.00 0.69 O ATOM 73 CB CYS A 6 2.742 -6.701 -4.641 1.00 0.61 C ATOM 74 SG CYS A 6 1.389 -5.525 -4.308 1.00 1.20 S ATOM 0 H CYS A 6 4.044 -6.692 -2.350 1.00 0.51 H new ATOM 0 HA CYS A 6 1.863 -8.291 -3.530 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.685 -6.155 -4.659 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.601 -7.126 -5.635 1.00 0.61 H new ATOM 79 N GLY A 7 3.498 -10.150 -3.948 1.00 0.85 N ATOM 80 CA GLY A 7 4.386 -11.223 -4.340 1.00 0.97 C ATOM 81 C GLY A 7 5.633 -11.259 -3.486 1.00 0.93 C ATOM 82 O GLY A 7 5.623 -11.798 -2.380 1.00 1.01 O ATOM 0 H GLY A 7 2.611 -10.455 -3.547 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.863 -12.176 -4.260 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.665 -11.100 -5.386 1.00 0.97 H new ATOM 86 N LYS A 8 6.701 -10.673 -3.997 1.00 0.91 N ATOM 87 CA LYS A 8 7.945 -10.586 -3.261 1.00 0.94 C ATOM 88 C LYS A 8 8.185 -9.167 -2.771 1.00 0.79 C ATOM 89 O LYS A 8 8.873 -8.955 -1.773 1.00 0.86 O ATOM 90 CB LYS A 8 9.122 -11.009 -4.136 1.00 1.16 C ATOM 91 CG LYS A 8 9.043 -12.430 -4.659 1.00 1.65 C ATOM 92 CD LYS A 8 10.249 -12.752 -5.523 1.00 2.18 C ATOM 93 CE LYS A 8 10.209 -14.173 -6.053 1.00 3.07 C ATOM 94 NZ LYS A 8 11.429 -14.493 -6.836 1.00 3.65 N ATOM 0 H LYS A 8 6.729 -10.249 -4.924 1.00 0.91 H new ATOM 0 HA LYS A 8 7.866 -11.257 -2.406 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.191 -10.327 -4.984 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.042 -10.898 -3.562 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.991 -13.128 -3.823 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.129 -12.559 -5.239 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.291 -12.055 -6.360 1.00 2.18 H new ATOM 0 HD3 LYS A 8 11.160 -12.608 -4.942 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.115 -14.871 -5.221 1.00 3.07 H new ATOM 0 HE3 LYS A 8 9.327 -14.304 -6.680 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 11.371 -15.471 -7.184 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 11.504 -13.842 -7.643 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.268 -14.391 -6.229 1.00 3.65 H new ATOM 108 N THR A 9 7.599 -8.202 -3.464 1.00 0.66 N ATOM 109 CA THR A 9 7.912 -6.806 -3.226 1.00 0.55 C ATOM 110 C THR A 9 7.028 -6.210 -2.141 1.00 0.42 C ATOM 111 O THR A 9 5.800 -6.248 -2.226 1.00 0.42 O ATOM 112 CB THR A 9 7.765 -5.982 -4.516 1.00 0.55 C ATOM 113 OG1 THR A 9 8.443 -6.649 -5.590 1.00 0.72 O ATOM 114 CG2 THR A 9 8.349 -4.587 -4.340 1.00 0.50 C ATOM 0 H THR A 9 6.905 -8.362 -4.194 1.00 0.66 H new ATOM 0 HA THR A 9 8.948 -6.766 -2.890 1.00 0.55 H new ATOM 0 HB THR A 9 6.704 -5.888 -4.746 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.348 -6.125 -6.413 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.233 -4.024 -5.266 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.825 -4.072 -3.534 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.408 -4.664 -4.093 1.00 0.50 H new ATOM 122 N ILE A 10 7.665 -5.669 -1.114 1.00 0.39 N ATOM 123 CA ILE A 10 6.951 -5.002 -0.043 1.00 0.32 C ATOM 124 C ILE A 10 6.534 -3.595 -0.469 1.00 0.24 C ATOM 125 O ILE A 10 7.332 -2.828 -1.022 1.00 0.31 O ATOM 126 CB ILE A 10 7.793 -4.949 1.256 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.077 -4.134 2.339 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.179 -4.385 0.977 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.816 -4.091 3.660 1.00 1.06 C ATOM 0 H ILE A 10 8.679 -5.680 -1.002 1.00 0.39 H new ATOM 0 HA ILE A 10 6.054 -5.584 0.167 1.00 0.32 H new ATOM 0 HB ILE A 10 7.910 -5.967 1.626 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.935 -3.115 1.979 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.085 -4.556 2.502 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.753 -4.357 1.903 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.690 -5.018 0.252 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.087 -3.376 0.576 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.248 -3.496 4.376 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.935 -5.104 4.044 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.798 -3.641 3.513 1.00 1.06 H new ATOM 141 N GLY A 11 5.278 -3.274 -0.230 1.00 0.22 N ATOM 142 CA GLY A 11 4.758 -1.978 -0.582 1.00 0.32 C ATOM 143 C GLY A 11 3.934 -1.390 0.538 1.00 0.28 C ATOM 144 O GLY A 11 3.858 -1.964 1.629 1.00 0.36 O ATOM 0 H GLY A 11 4.601 -3.898 0.208 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.583 -1.306 -0.820 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.146 -2.062 -1.480 1.00 0.32 H new ATOM 148 N ILE A 12 3.309 -0.259 0.280 1.00 0.25 N ATOM 149 CA ILE A 12 2.519 0.412 1.293 1.00 0.25 C ATOM 150 C ILE A 12 1.055 0.472 0.857 1.00 0.22 C ATOM 151 O ILE A 12 0.740 0.782 -0.297 1.00 0.22 O ATOM 152 CB ILE A 12 3.099 1.824 1.595 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.416 2.490 2.808 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.019 2.716 0.366 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.107 3.193 2.503 1.00 0.29 C ATOM 0 H ILE A 12 3.333 0.215 -0.623 1.00 0.25 H new ATOM 0 HA ILE A 12 2.566 -0.157 2.222 1.00 0.25 H new ATOM 0 HB ILE A 12 4.149 1.690 1.856 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.233 1.728 3.566 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.106 3.213 3.242 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.430 3.698 0.601 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.591 2.268 -0.446 1.00 0.30 H new ATOM 0 HG23 ILE A 12 1.978 2.822 0.061 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.706 3.628 3.418 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.280 3.982 1.771 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.393 2.474 2.100 1.00 0.29 H new ATOM 167 N TYR A 13 0.174 0.121 1.779 1.00 0.24 N ATOM 168 CA TYR A 13 -1.256 0.098 1.526 1.00 0.23 C ATOM 169 C TYR A 13 -1.868 1.485 1.724 1.00 0.21 C ATOM 170 O TYR A 13 -2.111 1.918 2.850 1.00 0.26 O ATOM 171 CB TYR A 13 -1.912 -0.939 2.449 1.00 0.28 C ATOM 172 CG TYR A 13 -3.422 -0.871 2.531 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.186 -0.921 1.371 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.081 -0.741 3.746 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.561 -0.846 1.419 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.462 -0.665 3.803 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.193 -0.771 2.726 1.00 0.64 C ATOM 178 OH TYR A 13 -7.567 -0.643 2.676 1.00 0.80 O ATOM 0 H TYR A 13 0.432 -0.157 2.726 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.436 -0.186 0.489 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.628 -1.935 2.109 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.505 -0.817 3.453 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.693 -1.020 0.415 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.508 -0.699 4.660 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.151 -0.843 0.514 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.945 -0.515 4.757 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.935 -1.309 2.058 1.00 0.80 H new ATOM 188 N TRP A 14 -2.091 2.180 0.617 1.00 0.20 N ATOM 189 CA TRP A 14 -2.734 3.485 0.641 1.00 0.20 C ATOM 190 C TRP A 14 -4.242 3.330 0.758 1.00 0.21 C ATOM 191 O TRP A 14 -4.934 3.146 -0.244 1.00 0.27 O ATOM 192 CB TRP A 14 -2.416 4.280 -0.629 1.00 0.23 C ATOM 193 CG TRP A 14 -1.030 4.853 -0.686 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.095 4.243 -1.162 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.631 6.169 -0.278 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.171 5.094 -1.061 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.751 6.280 -0.522 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.305 7.260 0.278 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.467 7.443 -0.236 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.594 8.411 0.559 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.779 8.492 0.305 1.00 0.47 C ATOM 0 H TRP A 14 -1.833 1.858 -0.316 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.349 4.025 1.506 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.561 3.631 -1.492 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.134 5.095 -0.719 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.134 3.240 -1.559 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.127 4.876 -1.342 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.364 7.204 0.484 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.526 7.511 -0.435 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -1.107 9.262 0.982 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.307 9.404 0.542 1.00 0.47 H new ATOM 212 N PHE A 15 -4.746 3.382 1.979 1.00 0.32 N ATOM 213 CA PHE A 15 -6.182 3.346 2.205 1.00 0.38 C ATOM 214 C PHE A 15 -6.772 4.725 1.948 1.00 0.41 C ATOM 215 O PHE A 15 -6.530 5.662 2.710 1.00 0.57 O ATOM 216 CB PHE A 15 -6.500 2.889 3.634 1.00 0.46 C ATOM 217 CG PHE A 15 -7.972 2.880 3.958 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.804 1.897 3.444 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.527 3.853 4.778 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.154 1.885 3.740 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.876 3.844 5.075 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.690 2.870 4.558 1.00 0.75 C ATOM 0 H PHE A 15 -4.184 3.449 2.828 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.627 2.628 1.516 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.099 1.886 3.782 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -5.987 3.545 4.338 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.392 1.131 2.804 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -7.896 4.627 5.189 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.790 1.111 3.336 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.291 4.607 5.717 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.746 2.869 4.786 1.00 0.75 H new ATOM 232 N GLY A 16 -7.528 4.847 0.869 1.00 0.50 N ATOM 233 CA GLY A 16 -8.146 6.117 0.545 1.00 0.60 C ATOM 234 C GLY A 16 -7.973 6.502 -0.909 1.00 0.65 C ATOM 235 O GLY A 16 -8.732 7.314 -1.436 1.00 1.07 O ATOM 0 H GLY A 16 -7.725 4.092 0.212 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.210 6.068 0.779 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.717 6.896 1.175 1.00 0.60 H new ATOM 239 N THR A 17 -6.977 5.927 -1.560 1.00 0.46 N ATOM 240 CA THR A 17 -6.710 6.233 -2.955 1.00 0.47 C ATOM 241 C THR A 17 -6.449 4.953 -3.742 1.00 0.50 C ATOM 242 O THR A 17 -6.015 3.950 -3.178 1.00 0.57 O ATOM 243 CB THR A 17 -5.509 7.208 -3.106 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.204 7.428 -4.492 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.268 6.682 -2.398 1.00 0.47 C ATOM 0 H THR A 17 -6.340 5.246 -1.146 1.00 0.46 H new ATOM 0 HA THR A 17 -7.595 6.725 -3.359 1.00 0.47 H new ATOM 0 HB THR A 17 -5.802 8.150 -2.643 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.253 7.252 -4.650 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.449 7.390 -2.525 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.480 6.559 -1.336 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.986 5.720 -2.825 1.00 0.47 H new ATOM 253 N LYS A 18 -6.754 4.982 -5.031 1.00 0.58 N ATOM 254 CA LYS A 18 -6.441 3.871 -5.917 1.00 0.69 C ATOM 255 C LYS A 18 -5.437 4.329 -6.967 1.00 0.64 C ATOM 256 O LYS A 18 -5.138 3.609 -7.921 1.00 0.71 O ATOM 257 CB LYS A 18 -7.702 3.323 -6.595 1.00 0.91 C ATOM 258 CG LYS A 18 -8.380 4.307 -7.537 1.00 1.70 C ATOM 259 CD LYS A 18 -9.519 3.663 -8.321 1.00 2.32 C ATOM 260 CE LYS A 18 -9.014 2.774 -9.454 1.00 3.29 C ATOM 261 NZ LYS A 18 -8.390 1.514 -8.968 1.00 3.98 N ATOM 0 H LYS A 18 -7.220 5.766 -5.488 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.010 3.066 -5.322 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.440 2.424 -7.153 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.414 3.024 -5.826 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.767 5.149 -6.963 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.643 4.708 -8.233 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.133 3.070 -7.643 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.160 4.443 -8.732 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -9.845 2.530 -10.115 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.287 3.328 -10.047 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -8.598 0.744 -9.635 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -7.360 1.641 -8.897 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -8.774 1.275 -8.032 1.00 3.98 H new ATOM 275 N THR A 19 -4.930 5.539 -6.782 1.00 0.62 N ATOM 276 CA THR A 19 -3.926 6.100 -7.666 1.00 0.69 C ATOM 277 C THR A 19 -2.670 6.437 -6.872 1.00 0.60 C ATOM 278 O THR A 19 -2.737 7.125 -5.856 1.00 0.89 O ATOM 279 CB THR A 19 -4.456 7.357 -8.391 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.191 8.181 -7.473 1.00 1.60 O ATOM 281 CG2 THR A 19 -5.347 6.974 -9.564 1.00 1.50 C ATOM 0 H THR A 19 -5.204 6.156 -6.017 1.00 0.62 H new ATOM 0 HA THR A 19 -3.684 5.356 -8.425 1.00 0.69 H new ATOM 0 HB THR A 19 -3.601 7.914 -8.774 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.821 8.077 -6.571 1.00 1.60 H new ATOM 0 HG21 THR A 19 -5.707 7.877 -10.057 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.776 6.375 -10.274 1.00 1.50 H new ATOM 0 HG23 THR A 19 -6.197 6.395 -9.202 1.00 1.50 H new ATOM 289 N CYS A 20 -1.535 5.930 -7.326 1.00 0.60 N ATOM 290 CA CYS A 20 -0.283 6.107 -6.609 1.00 0.62 C ATOM 291 C CYS A 20 0.256 7.521 -6.760 1.00 0.52 C ATOM 292 O CYS A 20 0.223 8.097 -7.850 1.00 0.65 O ATOM 293 CB CYS A 20 0.764 5.114 -7.109 1.00 0.87 C ATOM 294 SG CYS A 20 0.409 3.379 -6.701 1.00 0.91 S ATOM 0 H CYS A 20 -1.455 5.392 -8.189 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.488 5.926 -5.554 1.00 0.62 H new ATOM 0 HB2 CYS A 20 0.850 5.210 -8.191 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.733 5.383 -6.687 1.00 0.87 H new ATOM 299 N PRO A 21 0.729 8.107 -5.656 1.00 0.45 N ATOM 300 CA PRO A 21 1.467 9.363 -5.676 1.00 0.56 C ATOM 301 C PRO A 21 2.916 9.114 -6.083 1.00 0.71 C ATOM 302 O PRO A 21 3.735 8.676 -5.271 1.00 0.82 O ATOM 303 CB PRO A 21 1.385 9.865 -4.223 1.00 0.62 C ATOM 304 CG PRO A 21 0.546 8.869 -3.480 1.00 0.51 C ATOM 305 CD PRO A 21 0.569 7.606 -4.290 1.00 0.49 C ATOM 0 HA PRO A 21 1.065 10.084 -6.388 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.379 9.942 -3.782 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.939 10.859 -4.180 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.943 8.696 -2.480 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.474 9.234 -3.359 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.391 6.952 -3.999 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.351 7.033 -4.173 1.00 0.49 H new ATOM 313 N SER A 22 3.235 9.383 -7.340 1.00 0.99 N ATOM 314 CA SER A 22 4.546 9.050 -7.881 1.00 1.26 C ATOM 315 C SER A 22 5.585 10.100 -7.496 1.00 1.32 C ATOM 316 O SER A 22 6.633 10.212 -8.127 1.00 1.83 O ATOM 317 CB SER A 22 4.467 8.904 -9.403 1.00 1.68 C ATOM 318 OG SER A 22 5.582 8.186 -9.916 1.00 2.07 O ATOM 0 H SER A 22 2.605 9.831 -8.005 1.00 0.99 H new ATOM 0 HA SER A 22 4.860 8.099 -7.452 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.545 8.388 -9.673 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.426 9.891 -9.863 1.00 1.68 H new ATOM 0 HG SER A 22 6.409 8.554 -9.541 1.00 2.07 H new ATOM 324 N ASN A 23 5.288 10.858 -6.452 1.00 1.04 N ATOM 325 CA ASN A 23 6.229 11.828 -5.913 1.00 1.20 C ATOM 326 C ASN A 23 7.140 11.144 -4.902 1.00 1.07 C ATOM 327 O ASN A 23 8.113 11.726 -4.426 1.00 1.27 O ATOM 328 CB ASN A 23 5.486 12.998 -5.251 1.00 1.39 C ATOM 329 CG ASN A 23 4.648 12.576 -4.053 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.151 11.450 -3.986 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.484 13.476 -3.099 1.00 1.61 N ATOM 0 H ASN A 23 4.396 10.819 -5.958 1.00 1.04 H new ATOM 0 HA ASN A 23 6.830 12.227 -6.730 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.211 13.747 -4.933 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.840 13.473 -5.989 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.931 13.248 -2.273 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.911 14.398 -3.189 1.00 1.61 H new ATOM 338 N ARG A 24 6.805 9.902 -4.576 1.00 0.95 N ATOM 339 CA ARG A 24 7.599 9.104 -3.652 1.00 1.02 C ATOM 340 C ARG A 24 8.668 8.333 -4.416 1.00 1.13 C ATOM 341 O ARG A 24 9.864 8.498 -4.180 1.00 1.71 O ATOM 342 CB ARG A 24 6.704 8.125 -2.884 1.00 1.06 C ATOM 343 CG ARG A 24 5.501 8.781 -2.227 1.00 1.42 C ATOM 344 CD ARG A 24 5.910 9.745 -1.131 1.00 1.41 C ATOM 345 NE ARG A 24 4.774 10.523 -0.649 1.00 2.03 N ATOM 346 CZ ARG A 24 4.507 10.741 0.638 1.00 2.71 C ATOM 347 NH1 ARG A 24 5.264 10.200 1.586 1.00 3.19 N ATOM 348 NH2 ARG A 24 3.471 11.496 0.969 1.00 3.39 N ATOM 0 H ARG A 24 5.982 9.423 -4.942 1.00 0.95 H new ATOM 0 HA ARG A 24 8.079 9.774 -2.939 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.356 7.352 -3.569 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.299 7.628 -2.118 1.00 1.06 H new ATOM 0 HG2 ARG A 24 4.921 9.314 -2.981 1.00 1.42 H new ATOM 0 HG3 ARG A 24 4.851 8.012 -1.810 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.349 9.190 -0.302 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.680 10.419 -1.507 1.00 1.41 H new ATOM 0 HE ARG A 24 4.143 10.926 -1.342 1.00 2.03 H new ATOM 0 HH11 ARG A 24 6.058 9.612 1.331 1.00 3.19 H new ATOM 0 HH12 ARG A 24 5.052 10.373 2.569 1.00 3.19 H new ATOM 0 HH21 ARG A 24 2.885 11.905 0.241 1.00 3.39 H new ATOM 0 HH22 ARG A 24 3.259 11.668 1.952 1.00 3.39 H new ATOM 362 N GLY A 25 8.220 7.517 -5.363 1.00 0.93 N ATOM 363 CA GLY A 25 9.133 6.711 -6.154 1.00 1.10 C ATOM 364 C GLY A 25 8.607 5.307 -6.380 1.00 0.81 C ATOM 365 O GLY A 25 9.382 4.358 -6.492 1.00 0.78 O ATOM 0 H GLY A 25 7.235 7.398 -5.599 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.301 7.194 -7.117 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.099 6.659 -5.651 1.00 1.10 H new ATOM 369 N TYR A 26 7.286 5.175 -6.423 1.00 0.71 N ATOM 370 CA TYR A 26 6.641 3.883 -6.632 1.00 0.50 C ATOM 371 C TYR A 26 6.810 3.407 -8.071 1.00 0.49 C ATOM 372 O TYR A 26 6.923 4.217 -8.994 1.00 0.71 O ATOM 373 CB TYR A 26 5.155 3.979 -6.295 1.00 0.51 C ATOM 374 CG TYR A 26 4.873 4.374 -4.864 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.264 3.561 -3.812 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.222 5.565 -4.567 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.012 3.919 -2.503 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.966 5.929 -3.261 1.00 2.02 C ATOM 379 CZ TYR A 26 4.345 5.100 -2.236 1.00 2.61 C ATOM 380 OH TYR A 26 4.112 5.461 -0.930 1.00 3.45 O ATOM 0 H TYR A 26 6.636 5.954 -6.315 1.00 0.71 H new ATOM 0 HA TYR A 26 7.119 3.159 -5.972 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.688 4.706 -6.960 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.685 3.016 -6.495 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.774 2.632 -4.020 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.912 6.216 -5.371 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.334 3.281 -1.693 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.469 6.863 -3.046 1.00 2.02 H new ATOM 0 HH TYR A 26 4.777 6.124 -0.650 1.00 3.45 H new ATOM 390 N THR A 27 6.801 2.097 -8.256 1.00 0.41 N ATOM 391 CA THR A 27 6.984 1.507 -9.574 1.00 0.53 C ATOM 392 C THR A 27 5.753 0.698 -9.993 1.00 0.45 C ATOM 393 O THR A 27 5.323 0.753 -11.145 1.00 0.67 O ATOM 394 CB THR A 27 8.228 0.597 -9.594 1.00 0.66 C ATOM 395 OG1 THR A 27 9.356 1.309 -9.067 1.00 1.18 O ATOM 396 CG2 THR A 27 8.541 0.126 -11.008 1.00 1.33 C ATOM 0 H THR A 27 6.668 1.418 -7.506 1.00 0.41 H new ATOM 0 HA THR A 27 7.124 2.323 -10.282 1.00 0.53 H new ATOM 0 HB THR A 27 8.020 -0.278 -8.978 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.145 0.728 -9.079 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.423 -0.514 -10.991 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.693 -0.435 -11.401 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.731 0.990 -11.645 1.00 1.33 H new ATOM 404 N GLY A 28 5.184 -0.047 -9.055 1.00 0.29 N ATOM 405 CA GLY A 28 4.040 -0.878 -9.364 1.00 0.31 C ATOM 406 C GLY A 28 2.932 -0.716 -8.347 1.00 0.29 C ATOM 407 O GLY A 28 3.156 -0.180 -7.262 1.00 0.35 O ATOM 0 H GLY A 28 5.496 -0.090 -8.085 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.663 -0.623 -10.355 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.350 -1.923 -9.400 1.00 0.31 H new ATOM 411 N SER A 29 1.742 -1.189 -8.682 1.00 0.31 N ATOM 412 CA SER A 29 0.601 -1.040 -7.798 1.00 0.34 C ATOM 413 C SER A 29 -0.310 -2.268 -7.831 1.00 0.37 C ATOM 414 O SER A 29 -0.483 -2.905 -8.873 1.00 0.52 O ATOM 415 CB SER A 29 -0.178 0.217 -8.184 1.00 0.43 C ATOM 416 OG SER A 29 -0.507 0.214 -9.565 1.00 0.96 O ATOM 0 H SER A 29 1.543 -1.677 -9.556 1.00 0.31 H new ATOM 0 HA SER A 29 0.970 -0.944 -6.777 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.090 0.279 -7.590 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.415 1.101 -7.951 1.00 0.43 H new ATOM 0 HG SER A 29 -1.006 1.028 -9.784 1.00 0.96 H new ATOM 422 N CYS A 30 -0.866 -2.601 -6.677 1.00 0.34 N ATOM 423 CA CYS A 30 -1.813 -3.701 -6.553 1.00 0.40 C ATOM 424 C CYS A 30 -3.128 -3.187 -5.974 1.00 0.37 C ATOM 425 O CYS A 30 -3.132 -2.552 -4.921 1.00 0.43 O ATOM 426 CB CYS A 30 -1.242 -4.785 -5.632 1.00 0.55 C ATOM 427 SG CYS A 30 0.425 -5.363 -6.090 1.00 1.01 S ATOM 0 H CYS A 30 -0.675 -2.117 -5.800 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.991 -4.126 -7.541 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.212 -4.400 -4.613 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.921 -5.638 -5.631 1.00 0.55 H new ATOM 432 N GLY A 31 -4.235 -3.442 -6.665 1.00 0.39 N ATOM 433 CA GLY A 31 -5.534 -3.029 -6.158 1.00 0.40 C ATOM 434 C GLY A 31 -5.858 -3.703 -4.840 1.00 0.40 C ATOM 435 O GLY A 31 -5.686 -4.914 -4.704 1.00 0.49 O ATOM 0 H GLY A 31 -4.258 -3.925 -7.563 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.547 -1.947 -6.027 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.305 -3.271 -6.890 1.00 0.40 H new ATOM 439 N TYR A 32 -6.308 -2.928 -3.863 1.00 0.38 N ATOM 440 CA TYR A 32 -6.581 -3.469 -2.540 1.00 0.42 C ATOM 441 C TYR A 32 -7.954 -3.031 -2.047 1.00 0.42 C ATOM 442 O TYR A 32 -8.566 -2.124 -2.613 1.00 0.41 O ATOM 443 CB TYR A 32 -5.501 -3.019 -1.557 1.00 0.47 C ATOM 444 CG TYR A 32 -4.841 -4.167 -0.824 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.829 -4.910 -1.418 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.231 -4.503 0.466 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.225 -5.956 -0.748 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.633 -5.546 1.143 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.628 -6.280 0.517 1.00 1.34 C ATOM 450 OH TYR A 32 -3.034 -7.313 1.208 1.00 1.75 O ATOM 0 H TYR A 32 -6.491 -1.929 -3.961 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.573 -4.557 -2.606 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.740 -2.457 -2.097 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.943 -2.339 -0.829 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.509 -4.666 -2.420 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.016 -3.938 0.947 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.435 -6.518 -1.224 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -4.941 -5.791 2.149 1.00 1.30 H new ATOM 0 HH TYR A 32 -3.449 -7.397 2.092 1.00 1.75 H new ATOM 460 N PHE A 33 -8.422 -3.684 -0.991 1.00 0.48 N ATOM 461 CA PHE A 33 -9.740 -3.418 -0.423 1.00 0.54 C ATOM 462 C PHE A 33 -9.867 -1.966 0.017 1.00 0.56 C ATOM 463 O PHE A 33 -9.366 -1.595 1.079 1.00 1.24 O ATOM 464 CB PHE A 33 -9.993 -4.335 0.776 1.00 0.64 C ATOM 465 CG PHE A 33 -9.917 -5.803 0.449 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.022 -6.477 -0.048 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.740 -6.508 0.642 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.952 -7.823 -0.347 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.666 -7.855 0.345 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.774 -8.513 -0.150 1.00 1.96 C ATOM 0 H PHE A 33 -7.900 -4.412 -0.504 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.482 -3.613 -1.198 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.264 -4.108 1.554 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.978 -4.115 1.188 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.948 -5.943 -0.203 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.870 -5.998 1.029 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.820 -8.336 -0.735 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.742 -8.393 0.500 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.719 -9.566 -0.383 1.00 1.96 H new ATOM 480 N LEU A 34 -10.531 -1.159 -0.811 1.00 0.56 N ATOM 481 CA LEU A 34 -10.758 0.257 -0.525 1.00 0.53 C ATOM 482 C LEU A 34 -9.441 1.029 -0.477 1.00 0.43 C ATOM 483 O LEU A 34 -9.315 2.034 0.228 1.00 0.49 O ATOM 484 CB LEU A 34 -11.532 0.449 0.790 1.00 0.63 C ATOM 485 CG LEU A 34 -13.048 0.209 0.722 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.371 -1.245 0.407 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.704 0.624 2.030 1.00 1.57 C ATOM 0 H LEU A 34 -10.926 -1.469 -1.699 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.364 0.655 -1.339 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.111 -0.224 1.537 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.361 1.466 1.144 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.447 0.820 -0.088 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.452 -1.377 0.367 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.937 -1.514 -0.556 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -12.956 -1.887 1.184 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.778 0.449 1.970 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.286 0.038 2.849 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.518 1.683 2.210 1.00 1.57 H new ATOM 499 N GLY A 35 -8.461 0.558 -1.235 1.00 0.34 N ATOM 500 CA GLY A 35 -7.181 1.226 -1.273 1.00 0.34 C ATOM 501 C GLY A 35 -6.271 0.662 -2.340 1.00 0.28 C ATOM 502 O GLY A 35 -6.708 -0.116 -3.193 1.00 0.33 O ATOM 0 H GLY A 35 -8.531 -0.273 -1.822 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.334 2.290 -1.454 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.697 1.135 -0.301 1.00 0.34 H new ATOM 506 N ILE A 36 -5.009 1.048 -2.304 1.00 0.24 N ATOM 507 CA ILE A 36 -4.048 0.553 -3.268 1.00 0.23 C ATOM 508 C ILE A 36 -2.732 0.176 -2.591 1.00 0.22 C ATOM 509 O ILE A 36 -2.180 0.934 -1.794 1.00 0.26 O ATOM 510 CB ILE A 36 -3.792 1.583 -4.397 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.899 0.978 -5.482 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.174 2.864 -3.850 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.670 1.903 -6.654 1.00 0.37 C ATOM 0 H ILE A 36 -4.628 1.701 -1.619 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.477 -0.343 -3.717 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.755 1.839 -4.839 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.937 0.713 -5.044 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.351 0.054 -5.841 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.007 3.565 -4.667 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -3.849 3.311 -3.120 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.223 2.633 -3.370 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.029 1.411 -7.386 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.626 2.148 -7.116 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.189 2.818 -6.307 1.00 0.37 H new ATOM 525 N CYS A 37 -2.254 -1.015 -2.889 1.00 0.24 N ATOM 526 CA CYS A 37 -0.964 -1.472 -2.401 1.00 0.27 C ATOM 527 C CYS A 37 0.113 -1.064 -3.394 1.00 0.24 C ATOM 528 O CYS A 37 0.328 -1.740 -4.397 1.00 0.33 O ATOM 529 CB CYS A 37 -0.976 -2.993 -2.225 1.00 0.37 C ATOM 530 SG CYS A 37 0.598 -3.699 -1.640 1.00 1.11 S ATOM 0 H CYS A 37 -2.744 -1.692 -3.473 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.756 -1.017 -1.433 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.763 -3.258 -1.519 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.234 -3.454 -3.178 1.00 0.37 H new ATOM 535 N CYS A 38 0.768 0.052 -3.137 1.00 0.23 N ATOM 536 CA CYS A 38 1.732 0.577 -4.082 1.00 0.25 C ATOM 537 C CYS A 38 3.147 0.221 -3.641 1.00 0.20 C ATOM 538 O CYS A 38 3.512 0.424 -2.481 1.00 0.21 O ATOM 539 CB CYS A 38 1.569 2.090 -4.216 1.00 0.35 C ATOM 540 SG CYS A 38 2.122 2.749 -5.816 1.00 1.14 S ATOM 0 H CYS A 38 0.651 0.608 -2.290 1.00 0.23 H new ATOM 0 HA CYS A 38 1.554 0.126 -5.058 1.00 0.25 H new ATOM 0 HB2 CYS A 38 0.520 2.347 -4.071 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.130 2.578 -3.419 1.00 0.35 H new ATOM 545 N TYR A 39 3.932 -0.313 -4.567 1.00 0.21 N ATOM 546 CA TYR A 39 5.272 -0.785 -4.252 1.00 0.21 C ATOM 547 C TYR A 39 6.287 -0.246 -5.258 1.00 0.25 C ATOM 548 O TYR A 39 5.926 0.138 -6.371 1.00 0.29 O ATOM 549 CB TYR A 39 5.308 -2.320 -4.227 1.00 0.24 C ATOM 550 CG TYR A 39 4.967 -2.984 -5.544 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.957 -3.270 -6.478 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.662 -3.343 -5.847 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.654 -3.892 -7.672 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.353 -3.971 -7.039 1.00 0.41 C ATOM 555 CZ TYR A 39 4.351 -4.240 -7.947 1.00 0.46 C ATOM 556 OH TYR A 39 4.051 -4.871 -9.132 1.00 0.57 O ATOM 0 H TYR A 39 3.663 -0.430 -5.544 1.00 0.21 H new ATOM 0 HA TYR A 39 5.540 -0.414 -3.263 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.304 -2.641 -3.921 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.611 -2.674 -3.467 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.981 -3.001 -6.265 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.874 -3.128 -5.140 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.435 -4.105 -8.387 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.332 -4.249 -7.257 1.00 0.41 H new ATOM 0 HH TYR A 39 3.088 -5.050 -9.173 1.00 0.57 H new ATOM 566 N PRO A 40 7.572 -0.196 -4.883 1.00 0.28 N ATOM 567 CA PRO A 40 8.043 -0.571 -3.544 1.00 0.27 C ATOM 568 C PRO A 40 7.685 0.484 -2.506 1.00 0.31 C ATOM 569 O PRO A 40 7.448 1.642 -2.850 1.00 0.48 O ATOM 570 CB PRO A 40 9.569 -0.655 -3.700 1.00 0.45 C ATOM 571 CG PRO A 40 9.840 -0.535 -5.166 1.00 0.46 C ATOM 572 CD PRO A 40 8.682 0.224 -5.742 1.00 0.36 C ATOM 0 HA PRO A 40 7.588 -1.500 -3.199 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.063 0.143 -3.145 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.950 -1.598 -3.309 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.778 -0.011 -5.347 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.930 -1.518 -5.628 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.842 1.301 -5.701 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.507 -0.033 -6.787 1.00 0.36 H new ATOM 580 N VAL A 41 7.627 0.076 -1.243 1.00 0.32 N ATOM 581 CA VAL A 41 7.344 1.002 -0.155 1.00 0.50 C ATOM 582 C VAL A 41 8.489 2.009 -0.008 1.00 0.62 C ATOM 583 O VAL A 41 9.533 1.722 0.583 1.00 0.74 O ATOM 584 CB VAL A 41 7.079 0.258 1.184 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.216 -0.693 1.527 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.838 1.248 2.318 1.00 1.13 C ATOM 0 H VAL A 41 7.772 -0.890 -0.948 1.00 0.32 H new ATOM 0 HA VAL A 41 6.431 1.543 -0.404 1.00 0.50 H new ATOM 0 HB VAL A 41 6.176 -0.340 1.056 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.998 -1.196 2.469 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.321 -1.435 0.735 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.145 -0.130 1.623 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.655 0.703 3.244 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.715 1.884 2.438 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.971 1.866 2.083 1.00 1.13 H new ATOM 596 N ASP A 42 8.295 3.177 -0.594 1.00 0.94 N ATOM 597 CA ASP A 42 9.311 4.217 -0.598 1.00 1.29 C ATOM 598 C ASP A 42 9.047 5.222 0.513 1.00 1.78 C ATOM 599 O ASP A 42 8.052 5.969 0.416 1.00 2.52 O ATOM 600 CB ASP A 42 9.333 4.926 -1.953 1.00 2.07 C ATOM 601 CG ASP A 42 10.571 5.775 -2.137 1.00 2.59 C ATOM 602 OD1 ASP A 42 10.589 6.923 -1.656 1.00 2.92 O ATOM 603 OD2 ASP A 42 11.535 5.293 -2.770 1.00 3.08 O ATOM 604 OXT ASP A 42 9.828 5.255 1.484 1.00 2.26 O ATOM 0 H ASP A 42 7.434 3.432 -1.078 1.00 0.94 H new ATOM 0 HA ASP A 42 10.282 3.754 -0.425 1.00 1.29 H new ATOM 0 HB2 ASP A 42 9.283 4.184 -2.750 1.00 2.07 H new ATOM 0 HB3 ASP A 42 8.447 5.554 -2.046 1.00 2.07 H new TER 609 ASP A 42