USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=15 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 Single : A 1 GLY N :NH3+ -115:sc= 0.0805 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00656 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 165:sc= 0.182 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.535 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0368) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 100:sc= -0.372 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 131:sc= -0.521! 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 0.131 -2.330 11.133 1.00 2.96 N ATOM 2 CA GLY A 1 0.655 -1.385 10.117 1.00 2.38 C ATOM 3 C GLY A 1 -0.079 -1.502 8.799 1.00 1.73 C ATOM 4 O GLY A 1 -0.810 -2.466 8.575 1.00 2.00 O ATOM 0 H1 GLY A 1 -0.298 -1.796 11.915 1.00 2.96 H new ATOM 0 H2 GLY A 1 -0.587 -2.944 10.698 1.00 2.96 H new ATOM 0 H3 GLY A 1 0.910 -2.913 11.499 1.00 2.96 H new ATOM 0 HA2 GLY A 1 0.567 -0.365 10.491 1.00 2.38 H new ATOM 0 HA3 GLY A 1 1.716 -1.576 9.959 1.00 2.38 H new ATOM 10 N THR A 2 0.117 -0.524 7.926 1.00 1.13 N ATOM 11 CA THR A 2 -0.559 -0.503 6.637 1.00 0.62 C ATOM 12 C THR A 2 0.362 -0.980 5.516 1.00 0.47 C ATOM 13 O THR A 2 0.249 -0.544 4.374 1.00 0.51 O ATOM 14 CB THR A 2 -1.074 0.915 6.310 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.047 1.881 6.580 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.316 1.244 7.122 1.00 1.00 C ATOM 0 H THR A 2 0.740 0.267 8.088 1.00 1.13 H new ATOM 0 HA THR A 2 -1.406 -1.186 6.707 1.00 0.62 H new ATOM 0 HB THR A 2 -1.336 0.948 5.253 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.379 2.779 6.369 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.658 2.248 6.873 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.102 0.525 6.892 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.079 1.195 8.185 1.00 1.00 H new ATOM 24 N THR A 3 1.278 -1.874 5.847 1.00 0.58 N ATOM 25 CA THR A 3 2.230 -2.379 4.872 1.00 0.55 C ATOM 26 C THR A 3 1.743 -3.702 4.283 1.00 0.43 C ATOM 27 O THR A 3 1.193 -4.545 4.997 1.00 0.53 O ATOM 28 CB THR A 3 3.615 -2.562 5.514 1.00 0.70 C ATOM 29 OG1 THR A 3 3.995 -1.350 6.186 1.00 1.12 O ATOM 30 CG2 THR A 3 4.668 -2.917 4.476 1.00 0.98 C ATOM 0 H THR A 3 1.383 -2.265 6.783 1.00 0.58 H new ATOM 0 HA THR A 3 2.314 -1.649 4.067 1.00 0.55 H new ATOM 0 HB THR A 3 3.552 -3.384 6.227 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.877 -1.467 6.597 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.634 -3.039 4.965 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.392 -3.848 3.981 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.734 -2.119 3.737 1.00 0.98 H new ATOM 38 N CYS A 4 1.933 -3.871 2.984 1.00 0.39 N ATOM 39 CA CYS A 4 1.502 -5.075 2.288 1.00 0.45 C ATOM 40 C CYS A 4 2.648 -5.666 1.472 1.00 0.38 C ATOM 41 O CYS A 4 3.642 -4.995 1.204 1.00 0.51 O ATOM 42 CB CYS A 4 0.297 -4.760 1.393 1.00 0.73 C ATOM 43 SG CYS A 4 0.324 -3.080 0.674 1.00 1.01 S ATOM 0 H CYS A 4 2.388 -3.182 2.384 1.00 0.39 H new ATOM 0 HA CYS A 4 1.201 -5.818 3.026 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.258 -5.490 0.584 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.616 -4.880 1.975 1.00 0.73 H new ATOM 48 N TYR A 5 2.526 -6.934 1.112 1.00 0.47 N ATOM 49 CA TYR A 5 3.542 -7.604 0.316 1.00 0.50 C ATOM 50 C TYR A 5 2.935 -8.172 -0.955 1.00 0.61 C ATOM 51 O TYR A 5 2.211 -9.165 -0.915 1.00 0.85 O ATOM 52 CB TYR A 5 4.207 -8.733 1.112 1.00 0.58 C ATOM 53 CG TYR A 5 5.161 -8.254 2.181 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.506 -8.058 1.895 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.724 -8.000 3.479 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.388 -7.627 2.866 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.600 -7.566 4.455 1.00 0.69 C ATOM 58 CZ TYR A 5 6.931 -7.381 4.143 1.00 0.70 C ATOM 59 OH TYR A 5 7.810 -6.956 5.115 1.00 0.81 O ATOM 0 H TYR A 5 1.730 -7.522 1.360 1.00 0.47 H new ATOM 0 HA TYR A 5 4.299 -6.864 0.054 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.431 -9.340 1.578 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.747 -9.381 0.422 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.868 -8.246 0.895 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.683 -8.145 3.727 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.431 -7.483 2.626 1.00 0.66 H new ATOM 0 HE2 TYR A 5 5.245 -7.373 5.456 1.00 0.69 H new ATOM 0 HH TYR A 5 7.328 -6.827 5.958 1.00 0.81 H new ATOM 69 N CYS A 6 3.223 -7.540 -2.080 1.00 0.51 N ATOM 70 CA CYS A 6 2.766 -8.052 -3.362 1.00 0.62 C ATOM 71 C CYS A 6 3.756 -9.090 -3.869 1.00 0.70 C ATOM 72 O CYS A 6 4.769 -8.754 -4.491 1.00 0.69 O ATOM 73 CB CYS A 6 2.594 -6.920 -4.382 1.00 0.61 C ATOM 74 SG CYS A 6 1.221 -5.780 -4.009 1.00 1.20 S ATOM 0 H CYS A 6 3.767 -6.679 -2.133 1.00 0.51 H new ATOM 0 HA CYS A 6 1.790 -8.519 -3.228 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.521 -6.349 -4.434 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.432 -7.356 -5.368 1.00 0.61 H new ATOM 79 N GLY A 7 3.475 -10.348 -3.553 1.00 0.85 N ATOM 80 CA GLY A 7 4.360 -11.429 -3.926 1.00 0.97 C ATOM 81 C GLY A 7 5.641 -11.413 -3.119 1.00 0.93 C ATOM 82 O GLY A 7 5.701 -11.968 -2.021 1.00 1.01 O ATOM 0 H GLY A 7 2.642 -10.638 -3.041 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.851 -12.382 -3.780 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.598 -11.354 -4.987 1.00 0.97 H new ATOM 86 N LYS A 8 6.659 -10.765 -3.654 1.00 0.91 N ATOM 87 CA LYS A 8 7.936 -10.664 -2.981 1.00 0.94 C ATOM 88 C LYS A 8 8.350 -9.210 -2.824 1.00 0.79 C ATOM 89 O LYS A 8 9.411 -8.916 -2.276 1.00 0.86 O ATOM 90 CB LYS A 8 9.010 -11.426 -3.756 1.00 1.16 C ATOM 91 CG LYS A 8 8.789 -12.928 -3.801 1.00 1.65 C ATOM 92 CD LYS A 8 9.762 -13.590 -4.755 1.00 2.18 C ATOM 93 CE LYS A 8 9.642 -15.100 -4.722 1.00 3.07 C ATOM 94 NZ LYS A 8 10.508 -15.733 -5.746 1.00 3.65 N ATOM 0 H LYS A 8 6.623 -10.298 -4.560 1.00 0.91 H new ATOM 0 HA LYS A 8 7.830 -11.106 -1.990 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.048 -11.044 -4.776 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.981 -11.225 -3.304 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.911 -13.347 -2.802 1.00 1.65 H new ATOM 0 HG3 LYS A 8 7.766 -13.140 -4.113 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.578 -13.233 -5.768 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.780 -13.300 -4.495 1.00 2.18 H new ATOM 0 HE2 LYS A 8 9.917 -15.467 -3.733 1.00 3.07 H new ATOM 0 HE3 LYS A 8 8.605 -15.388 -4.892 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 10.404 -16.767 -5.698 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.229 -15.400 -6.691 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.500 -15.477 -5.568 1.00 3.65 H new ATOM 108 N THR A 9 7.514 -8.298 -3.300 1.00 0.66 N ATOM 109 CA THR A 9 7.834 -6.882 -3.218 1.00 0.55 C ATOM 110 C THR A 9 6.988 -6.198 -2.153 1.00 0.42 C ATOM 111 O THR A 9 5.754 -6.255 -2.183 1.00 0.42 O ATOM 112 CB THR A 9 7.638 -6.177 -4.572 1.00 0.55 C ATOM 113 OG1 THR A 9 8.270 -6.936 -5.613 1.00 0.72 O ATOM 114 CG2 THR A 9 8.231 -4.774 -4.537 1.00 0.50 C ATOM 0 H THR A 9 6.620 -8.510 -3.742 1.00 0.66 H new ATOM 0 HA THR A 9 8.886 -6.805 -2.942 1.00 0.55 H new ATOM 0 HB THR A 9 6.569 -6.103 -4.770 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.140 -6.483 -6.473 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.082 -4.292 -5.503 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.738 -4.190 -3.760 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.298 -4.835 -4.322 1.00 0.50 H new ATOM 122 N ILE A 10 7.668 -5.574 -1.200 1.00 0.39 N ATOM 123 CA ILE A 10 7.012 -4.878 -0.109 1.00 0.32 C ATOM 124 C ILE A 10 6.445 -3.533 -0.570 1.00 0.24 C ATOM 125 O ILE A 10 7.164 -2.678 -1.103 1.00 0.31 O ATOM 126 CB ILE A 10 7.974 -4.678 1.090 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.301 -3.860 2.196 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.273 -4.022 0.640 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.162 -3.672 3.427 1.00 1.06 C ATOM 0 H ILE A 10 8.687 -5.538 -1.164 1.00 0.39 H new ATOM 0 HA ILE A 10 6.182 -5.502 0.222 1.00 0.32 H new ATOM 0 HB ILE A 10 8.217 -5.659 1.497 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.033 -2.881 1.799 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.372 -4.352 2.485 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.932 -3.892 1.499 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.763 -4.655 -0.100 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.056 -3.049 0.199 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.618 -3.083 4.165 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.409 -4.646 3.850 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.080 -3.152 3.153 1.00 1.06 H new ATOM 141 N GLY A 11 5.146 -3.364 -0.371 1.00 0.22 N ATOM 142 CA GLY A 11 4.478 -2.144 -0.761 1.00 0.32 C ATOM 143 C GLY A 11 3.699 -1.543 0.387 1.00 0.28 C ATOM 144 O GLY A 11 3.571 -2.158 1.448 1.00 0.36 O ATOM 0 H GLY A 11 4.538 -4.061 0.059 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.214 -1.424 -1.118 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.803 -2.348 -1.592 1.00 0.32 H new ATOM 148 N ILE A 12 3.189 -0.344 0.191 1.00 0.25 N ATOM 149 CA ILE A 12 2.442 0.337 1.232 1.00 0.25 C ATOM 150 C ILE A 12 0.981 0.490 0.805 1.00 0.22 C ATOM 151 O ILE A 12 0.683 0.892 -0.325 1.00 0.22 O ATOM 152 CB ILE A 12 3.103 1.700 1.583 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.442 2.372 2.805 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.106 2.631 0.382 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.169 3.144 2.507 1.00 0.29 C ATOM 0 H ILE A 12 3.278 0.180 -0.680 1.00 0.25 H new ATOM 0 HA ILE A 12 2.460 -0.262 2.142 1.00 0.25 H new ATOM 0 HB ILE A 12 4.138 1.492 1.856 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.217 1.604 3.545 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.162 3.052 3.260 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.574 3.577 0.656 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.666 2.172 -0.433 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.081 2.813 0.060 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.782 3.578 3.429 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.385 3.940 1.794 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.425 2.469 2.084 1.00 0.29 H new ATOM 167 N TYR A 13 0.081 0.126 1.707 1.00 0.24 N ATOM 168 CA TYR A 13 -1.343 0.130 1.424 1.00 0.23 C ATOM 169 C TYR A 13 -1.944 1.497 1.714 1.00 0.21 C ATOM 170 O TYR A 13 -2.208 1.848 2.869 1.00 0.26 O ATOM 171 CB TYR A 13 -2.041 -0.955 2.256 1.00 0.28 C ATOM 172 CG TYR A 13 -3.546 -1.013 2.098 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.162 -0.715 0.891 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.352 -1.378 3.170 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.535 -0.776 0.757 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.724 -1.446 3.042 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.313 -1.143 1.836 1.00 0.64 C ATOM 178 OH TYR A 13 -7.684 -1.216 1.706 1.00 0.80 O ATOM 0 H TYR A 13 0.318 -0.179 2.651 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.492 -0.086 0.366 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.624 -1.925 1.984 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.807 -0.792 3.308 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.558 -0.431 0.042 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.896 -1.613 4.120 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.998 -0.537 -0.189 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.333 -1.736 3.885 1.00 0.61 H new ATOM 0 HH TYR A 13 -8.059 -1.710 2.465 1.00 0.80 H new ATOM 188 N TRP A 14 -2.147 2.267 0.662 1.00 0.20 N ATOM 189 CA TRP A 14 -2.801 3.555 0.772 1.00 0.20 C ATOM 190 C TRP A 14 -4.308 3.359 0.858 1.00 0.21 C ATOM 191 O TRP A 14 -5.003 3.318 -0.160 1.00 0.27 O ATOM 192 CB TRP A 14 -2.445 4.440 -0.423 1.00 0.23 C ATOM 193 CG TRP A 14 -0.996 4.810 -0.474 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.017 4.199 -1.203 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.360 5.880 0.235 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.188 4.823 -0.990 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.004 5.854 -0.109 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.811 6.853 1.131 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.919 6.766 0.405 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.096 7.759 1.638 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.449 7.709 1.277 1.00 0.47 C ATOM 0 H TRP A 14 -1.865 2.019 -0.286 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.455 4.052 1.678 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.713 3.921 -1.343 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.044 5.350 -0.384 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.168 3.349 -1.852 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.076 4.561 -1.419 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.851 6.894 1.421 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.962 6.731 0.126 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.242 8.520 2.325 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.135 8.430 1.696 1.00 0.47 H new ATOM 212 N PHE A 15 -4.796 3.192 2.077 1.00 0.32 N ATOM 213 CA PHE A 15 -6.218 3.024 2.320 1.00 0.38 C ATOM 214 C PHE A 15 -6.944 4.340 2.065 1.00 0.41 C ATOM 215 O PHE A 15 -6.620 5.364 2.666 1.00 0.57 O ATOM 216 CB PHE A 15 -6.444 2.553 3.762 1.00 0.46 C ATOM 217 CG PHE A 15 -7.885 2.293 4.114 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.477 1.075 3.817 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.640 3.263 4.754 1.00 0.62 C ATOM 220 CE1 PHE A 15 -9.795 0.831 4.153 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.958 3.024 5.087 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.536 1.807 4.788 1.00 0.75 C ATOM 0 H PHE A 15 -4.222 3.169 2.920 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.617 2.270 1.641 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -5.872 1.640 3.927 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.046 3.305 4.443 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -7.902 0.309 3.318 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.192 4.216 4.995 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.245 -0.123 3.919 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.537 3.790 5.582 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.567 1.619 5.050 1.00 0.75 H new ATOM 232 N GLY A 16 -7.906 4.315 1.156 1.00 0.50 N ATOM 233 CA GLY A 16 -8.664 5.507 0.851 1.00 0.60 C ATOM 234 C GLY A 16 -8.525 5.939 -0.596 1.00 0.65 C ATOM 235 O GLY A 16 -9.467 6.480 -1.177 1.00 1.07 O ATOM 0 H GLY A 16 -8.175 3.488 0.623 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.716 5.329 1.073 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.334 6.318 1.501 1.00 0.60 H new ATOM 239 N THR A 17 -7.362 5.697 -1.186 1.00 0.46 N ATOM 240 CA THR A 17 -7.105 6.129 -2.553 1.00 0.47 C ATOM 241 C THR A 17 -6.666 4.960 -3.427 1.00 0.50 C ATOM 242 O THR A 17 -6.096 3.989 -2.940 1.00 0.57 O ATOM 243 CB THR A 17 -6.032 7.248 -2.605 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.809 7.656 -3.963 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.712 6.790 -1.990 1.00 0.47 C ATOM 0 H THR A 17 -6.585 5.207 -0.742 1.00 0.46 H new ATOM 0 HA THR A 17 -8.042 6.528 -2.940 1.00 0.47 H new ATOM 0 HB THR A 17 -6.407 8.090 -2.023 1.00 0.48 H new ATOM 0 HG1 THR A 17 -5.131 8.364 -3.985 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.985 7.600 -2.044 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.872 6.516 -0.947 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.335 5.927 -2.539 1.00 0.47 H new ATOM 253 N LYS A 18 -6.964 5.051 -4.717 1.00 0.58 N ATOM 254 CA LYS A 18 -6.476 4.087 -5.689 1.00 0.69 C ATOM 255 C LYS A 18 -5.435 4.771 -6.574 1.00 0.64 C ATOM 256 O LYS A 18 -5.157 4.353 -7.697 1.00 0.71 O ATOM 257 CB LYS A 18 -7.637 3.524 -6.531 1.00 0.91 C ATOM 258 CG LYS A 18 -7.230 2.395 -7.472 1.00 1.70 C ATOM 259 CD LYS A 18 -6.762 1.165 -6.709 1.00 2.32 C ATOM 260 CE LYS A 18 -5.877 0.274 -7.568 1.00 3.29 C ATOM 261 NZ LYS A 18 -6.540 -0.160 -8.826 1.00 3.98 N ATOM 0 H LYS A 18 -7.546 5.789 -5.114 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.015 3.245 -5.173 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.416 3.161 -5.860 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.073 4.333 -7.118 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.075 2.129 -8.107 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -6.432 2.740 -8.130 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -6.213 1.475 -5.820 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -7.628 0.597 -6.367 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -4.960 0.809 -7.813 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -5.589 -0.606 -6.993 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -5.918 -0.818 -9.337 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -7.436 -0.637 -8.600 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -6.731 0.670 -9.422 1.00 3.98 H new ATOM 275 N THR A 19 -4.868 5.846 -6.055 1.00 0.62 N ATOM 276 CA THR A 19 -3.838 6.578 -6.763 1.00 0.69 C ATOM 277 C THR A 19 -2.545 6.583 -5.958 1.00 0.60 C ATOM 278 O THR A 19 -2.531 7.011 -4.804 1.00 0.89 O ATOM 279 CB THR A 19 -4.283 8.029 -7.033 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.546 8.027 -7.717 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.247 8.776 -7.865 1.00 1.50 C ATOM 0 H THR A 19 -5.107 6.231 -5.141 1.00 0.62 H new ATOM 0 HA THR A 19 -3.667 6.080 -7.718 1.00 0.69 H new ATOM 0 HB THR A 19 -4.384 8.541 -6.076 1.00 0.84 H new ATOM 0 HG1 THR A 19 -5.828 8.950 -7.886 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.588 9.797 -8.040 1.00 1.50 H new ATOM 0 HG22 THR A 19 -2.297 8.797 -7.330 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.114 8.269 -8.821 1.00 1.50 H new ATOM 289 N CYS A 20 -1.472 6.091 -6.560 1.00 0.60 N ATOM 290 CA CYS A 20 -0.172 6.095 -5.911 1.00 0.62 C ATOM 291 C CYS A 20 0.394 7.510 -5.864 1.00 0.52 C ATOM 292 O CYS A 20 0.606 8.141 -6.902 1.00 0.65 O ATOM 293 CB CYS A 20 0.814 5.175 -6.639 1.00 0.87 C ATOM 294 SG CYS A 20 0.415 3.399 -6.537 1.00 0.91 S ATOM 0 H CYS A 20 -1.477 5.685 -7.496 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.309 5.724 -4.895 1.00 0.62 H new ATOM 0 HB2 CYS A 20 0.853 5.465 -7.689 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.810 5.334 -6.227 1.00 0.87 H new ATOM 299 N PRO A 21 0.630 8.031 -4.654 1.00 0.45 N ATOM 300 CA PRO A 21 1.287 9.312 -4.465 1.00 0.56 C ATOM 301 C PRO A 21 2.796 9.144 -4.595 1.00 0.71 C ATOM 302 O PRO A 21 3.537 9.133 -3.606 1.00 0.82 O ATOM 303 CB PRO A 21 0.881 9.728 -3.052 1.00 0.62 C ATOM 304 CG PRO A 21 0.478 8.472 -2.343 1.00 0.51 C ATOM 305 CD PRO A 21 0.277 7.395 -3.378 1.00 0.49 C ATOM 0 HA PRO A 21 1.004 10.062 -5.204 1.00 0.56 H new ATOM 0 HB2 PRO A 21 1.709 10.216 -2.538 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.057 10.441 -3.078 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.246 8.175 -1.629 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.440 8.632 -1.777 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.911 6.531 -3.178 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.754 7.040 -3.385 1.00 0.49 H new ATOM 313 N SER A 22 3.236 9.003 -5.837 1.00 0.99 N ATOM 314 CA SER A 22 4.592 8.587 -6.149 1.00 1.26 C ATOM 315 C SER A 22 5.608 9.717 -6.006 1.00 1.32 C ATOM 316 O SER A 22 6.374 9.990 -6.924 1.00 1.83 O ATOM 317 CB SER A 22 4.629 8.015 -7.567 1.00 1.68 C ATOM 318 OG SER A 22 3.632 7.018 -7.729 1.00 2.07 O ATOM 0 H SER A 22 2.658 9.175 -6.660 1.00 0.99 H new ATOM 0 HA SER A 22 4.877 7.823 -5.425 1.00 1.26 H new ATOM 0 HB2 SER A 22 4.473 8.814 -8.292 1.00 1.68 H new ATOM 0 HB3 SER A 22 5.612 7.590 -7.768 1.00 1.68 H new ATOM 0 HG SER A 22 3.669 6.664 -8.642 1.00 2.07 H new ATOM 324 N ASN A 23 5.617 10.362 -4.848 1.00 1.04 N ATOM 325 CA ASN A 23 6.678 11.307 -4.523 1.00 1.20 C ATOM 326 C ASN A 23 7.825 10.563 -3.863 1.00 1.07 C ATOM 327 O ASN A 23 8.827 11.153 -3.464 1.00 1.27 O ATOM 328 CB ASN A 23 6.176 12.435 -3.615 1.00 1.39 C ATOM 329 CG ASN A 23 5.345 13.458 -4.366 1.00 1.32 C ATOM 330 OD1 ASN A 23 5.883 14.377 -4.986 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.030 13.332 -4.285 1.00 1.61 N ATOM 0 H ASN A 23 4.908 10.250 -4.123 1.00 1.04 H new ATOM 0 HA ASN A 23 7.023 11.770 -5.448 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.580 12.009 -2.808 1.00 1.39 H new ATOM 0 HB3 ASN A 23 7.029 12.933 -3.153 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.423 14.010 -4.746 1.00 1.61 H new ATOM 0 HD22 ASN A 23 3.623 12.557 -3.762 1.00 1.61 H new ATOM 338 N ARG A 24 7.652 9.253 -3.746 1.00 0.95 N ATOM 339 CA ARG A 24 8.684 8.381 -3.208 1.00 1.02 C ATOM 340 C ARG A 24 9.471 7.743 -4.350 1.00 1.13 C ATOM 341 O ARG A 24 10.617 8.113 -4.615 1.00 1.71 O ATOM 342 CB ARG A 24 8.078 7.281 -2.326 1.00 1.06 C ATOM 343 CG ARG A 24 7.595 7.745 -0.960 1.00 1.42 C ATOM 344 CD ARG A 24 6.323 8.572 -1.038 1.00 1.41 C ATOM 345 NE ARG A 24 5.815 8.899 0.288 1.00 2.03 N ATOM 346 CZ ARG A 24 4.627 9.451 0.525 1.00 2.71 C ATOM 347 NH1 ARG A 24 3.804 9.738 -0.481 1.00 3.19 N ATOM 348 NH2 ARG A 24 4.260 9.707 1.772 1.00 3.39 N ATOM 0 H ARG A 24 6.797 8.769 -4.020 1.00 0.95 H new ATOM 0 HA ARG A 24 9.350 8.986 -2.593 1.00 1.02 H new ATOM 0 HB2 ARG A 24 7.240 6.831 -2.857 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.823 6.498 -2.185 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.420 6.876 -0.326 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.378 8.334 -0.483 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.519 9.491 -1.590 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.564 8.022 -1.594 1.00 1.41 H new ATOM 0 HE ARG A 24 6.410 8.691 1.090 1.00 2.03 H new ATOM 0 HH11 ARG A 24 4.082 9.535 -1.441 1.00 3.19 H new ATOM 0 HH12 ARG A 24 2.895 10.161 -0.292 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.887 9.481 2.545 1.00 3.39 H new ATOM 0 HH22 ARG A 24 3.351 10.130 1.959 1.00 3.39 H new ATOM 362 N GLY A 25 8.834 6.789 -5.019 1.00 0.93 N ATOM 363 CA GLY A 25 9.440 6.131 -6.163 1.00 1.10 C ATOM 364 C GLY A 25 8.746 4.827 -6.508 1.00 0.81 C ATOM 365 O GLY A 25 9.362 3.913 -7.060 1.00 0.78 O ATOM 0 H GLY A 25 7.898 6.456 -4.787 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.405 6.798 -7.024 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.492 5.936 -5.953 1.00 1.10 H new ATOM 369 N TYR A 26 7.455 4.754 -6.191 1.00 0.71 N ATOM 370 CA TYR A 26 6.661 3.547 -6.421 1.00 0.50 C ATOM 371 C TYR A 26 6.738 3.113 -7.880 1.00 0.49 C ATOM 372 O TYR A 26 6.693 3.942 -8.789 1.00 0.71 O ATOM 373 CB TYR A 26 5.202 3.793 -6.022 1.00 0.51 C ATOM 374 CG TYR A 26 5.038 4.252 -4.590 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.479 3.464 -3.538 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.441 5.471 -4.291 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.333 3.873 -2.227 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.294 5.889 -2.983 1.00 2.02 C ATOM 379 CZ TYR A 26 4.741 5.087 -1.956 1.00 2.61 C ATOM 380 OH TYR A 26 4.590 5.498 -0.655 1.00 3.45 O ATOM 0 H TYR A 26 6.932 5.523 -5.771 1.00 0.71 H new ATOM 0 HA TYR A 26 7.071 2.747 -5.805 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.773 4.543 -6.687 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.634 2.874 -6.168 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.945 2.513 -3.748 1.00 1.52 H new ATOM 0 HD2 TYR A 26 4.087 6.101 -5.094 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.681 3.245 -1.420 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.831 6.840 -2.766 1.00 2.02 H new ATOM 0 HH TYR A 26 5.299 6.135 -0.429 1.00 3.45 H new ATOM 390 N THR A 27 6.858 1.812 -8.098 1.00 0.41 N ATOM 391 CA THR A 27 7.027 1.274 -9.435 1.00 0.53 C ATOM 392 C THR A 27 5.770 0.537 -9.892 1.00 0.45 C ATOM 393 O THR A 27 5.291 0.726 -11.009 1.00 0.67 O ATOM 394 CB THR A 27 8.233 0.320 -9.477 1.00 0.66 C ATOM 395 OG1 THR A 27 9.390 0.980 -8.944 1.00 1.18 O ATOM 396 CG2 THR A 27 8.515 -0.143 -10.896 1.00 1.33 C ATOM 0 H THR A 27 6.841 1.108 -7.360 1.00 0.41 H new ATOM 0 HA THR A 27 7.204 2.109 -10.113 1.00 0.53 H new ATOM 0 HB THR A 27 7.998 -0.556 -8.872 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.156 0.369 -8.970 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.372 -0.816 -10.895 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.643 -0.666 -11.288 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.732 0.721 -11.524 1.00 1.33 H new ATOM 404 N GLY A 28 5.230 -0.296 -9.017 1.00 0.29 N ATOM 405 CA GLY A 28 4.029 -1.035 -9.336 1.00 0.31 C ATOM 406 C GLY A 28 3.005 -0.893 -8.239 1.00 0.29 C ATOM 407 O GLY A 28 3.258 -0.210 -7.244 1.00 0.35 O ATOM 0 H GLY A 28 5.606 -0.474 -8.085 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.613 -0.673 -10.276 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.272 -2.088 -9.479 1.00 0.31 H new ATOM 411 N SER A 29 1.856 -1.525 -8.388 1.00 0.31 N ATOM 412 CA SER A 29 0.836 -1.419 -7.369 1.00 0.34 C ATOM 413 C SER A 29 -0.140 -2.587 -7.427 1.00 0.37 C ATOM 414 O SER A 29 -0.203 -3.316 -8.417 1.00 0.52 O ATOM 415 CB SER A 29 0.084 -0.104 -7.528 1.00 0.43 C ATOM 416 OG SER A 29 -0.337 0.381 -6.273 1.00 0.96 O ATOM 0 H SER A 29 1.611 -2.106 -9.190 1.00 0.31 H new ATOM 0 HA SER A 29 1.328 -1.446 -6.397 1.00 0.34 H new ATOM 0 HB2 SER A 29 0.726 0.632 -8.012 1.00 0.43 H new ATOM 0 HB3 SER A 29 -0.780 -0.249 -8.177 1.00 0.43 H new ATOM 0 HG SER A 29 -0.083 1.323 -6.184 1.00 0.96 H new ATOM 422 N CYS A 30 -0.896 -2.747 -6.355 1.00 0.34 N ATOM 423 CA CYS A 30 -1.887 -3.805 -6.246 1.00 0.40 C ATOM 424 C CYS A 30 -3.201 -3.229 -5.723 1.00 0.37 C ATOM 425 O CYS A 30 -3.223 -2.582 -4.675 1.00 0.43 O ATOM 426 CB CYS A 30 -1.393 -4.904 -5.299 1.00 0.55 C ATOM 427 SG CYS A 30 0.207 -5.645 -5.767 1.00 1.01 S ATOM 0 H CYS A 30 -0.840 -2.146 -5.533 1.00 0.34 H new ATOM 0 HA CYS A 30 -2.047 -4.238 -7.234 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.307 -4.489 -4.295 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -2.145 -5.692 -5.254 1.00 0.55 H new ATOM 432 N GLY A 31 -4.284 -3.447 -6.454 1.00 0.39 N ATOM 433 CA GLY A 31 -5.585 -2.969 -6.018 1.00 0.40 C ATOM 434 C GLY A 31 -6.063 -3.679 -4.769 1.00 0.40 C ATOM 435 O GLY A 31 -6.097 -4.911 -4.722 1.00 0.49 O ATOM 0 H GLY A 31 -4.288 -3.947 -7.343 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.532 -1.897 -5.827 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.311 -3.115 -6.818 1.00 0.40 H new ATOM 439 N TYR A 32 -6.430 -2.914 -3.754 1.00 0.38 N ATOM 440 CA TYR A 32 -6.832 -3.489 -2.483 1.00 0.42 C ATOM 441 C TYR A 32 -8.234 -3.038 -2.092 1.00 0.42 C ATOM 442 O TYR A 32 -8.750 -2.058 -2.632 1.00 0.41 O ATOM 443 CB TYR A 32 -5.816 -3.133 -1.396 1.00 0.47 C ATOM 444 CG TYR A 32 -4.992 -4.309 -0.928 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.150 -4.983 -1.801 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.064 -4.749 0.387 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.401 -6.065 -1.377 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.318 -5.825 0.820 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.491 -6.484 -0.066 1.00 1.34 C ATOM 450 OH TYR A 32 -2.759 -7.570 0.364 1.00 1.75 O ATOM 0 H TYR A 32 -6.458 -1.895 -3.786 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.857 -4.573 -2.590 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -5.148 -2.360 -1.775 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.344 -2.708 -0.542 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -4.079 -4.657 -2.828 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.715 -4.240 1.082 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.749 -6.579 -2.068 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -4.381 -6.150 1.848 1.00 1.30 H new ATOM 0 HH TYR A 32 -2.938 -7.730 1.314 1.00 1.75 H new ATOM 460 N PHE A 33 -8.804 -3.747 -1.113 1.00 0.48 N ATOM 461 CA PHE A 33 -10.224 -3.653 -0.749 1.00 0.54 C ATOM 462 C PHE A 33 -10.762 -2.221 -0.802 1.00 0.56 C ATOM 463 O PHE A 33 -11.740 -1.955 -1.496 1.00 1.24 O ATOM 464 CB PHE A 33 -10.434 -4.247 0.648 1.00 0.64 C ATOM 465 CG PHE A 33 -11.749 -4.962 0.804 1.00 1.00 C ATOM 466 CD1 PHE A 33 -12.190 -5.847 -0.169 1.00 1.38 C ATOM 467 CD2 PHE A 33 -12.544 -4.754 1.920 1.00 1.18 C ATOM 468 CE1 PHE A 33 -13.396 -6.508 -0.033 1.00 1.86 C ATOM 469 CE2 PHE A 33 -13.751 -5.412 2.062 1.00 1.63 C ATOM 470 CZ PHE A 33 -14.177 -6.290 1.085 1.00 1.96 C ATOM 0 H PHE A 33 -8.285 -4.413 -0.541 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.786 -4.222 -1.489 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.623 -4.943 0.864 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.374 -3.448 1.387 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.583 -6.022 -1.045 1.00 1.38 H new ATOM 0 HD2 PHE A 33 -12.216 -4.069 2.688 1.00 1.18 H new ATOM 0 HE1 PHE A 33 -13.727 -7.193 -0.799 1.00 1.86 H new ATOM 0 HE2 PHE A 33 -14.361 -5.240 2.937 1.00 1.63 H new ATOM 0 HZ PHE A 33 -15.120 -6.806 1.195 1.00 1.96 H new ATOM 480 N LEU A 34 -10.131 -1.305 -0.077 1.00 0.56 N ATOM 481 CA LEU A 34 -10.516 0.101 -0.140 1.00 0.53 C ATOM 482 C LEU A 34 -9.277 0.973 -0.265 1.00 0.43 C ATOM 483 O LEU A 34 -9.134 1.975 0.439 1.00 0.49 O ATOM 484 CB LEU A 34 -11.325 0.536 1.094 1.00 0.63 C ATOM 485 CG LEU A 34 -12.717 -0.081 1.250 1.00 0.92 C ATOM 486 CD1 LEU A 34 -12.646 -1.404 1.991 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.646 0.886 1.967 1.00 1.57 C ATOM 0 H LEU A 34 -9.357 -1.507 0.556 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.151 0.224 -1.017 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.744 0.297 1.985 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.434 1.620 1.066 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.118 -0.275 0.255 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -13.648 -1.821 2.088 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.016 -2.099 1.435 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -12.222 -1.244 2.982 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.632 0.434 2.071 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.244 1.111 2.955 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.728 1.807 1.390 1.00 1.57 H new ATOM 499 N GLY A 35 -8.370 0.586 -1.143 1.00 0.34 N ATOM 500 CA GLY A 35 -7.168 1.366 -1.321 1.00 0.34 C ATOM 501 C GLY A 35 -6.230 0.765 -2.334 1.00 0.28 C ATOM 502 O GLY A 35 -6.616 -0.115 -3.108 1.00 0.33 O ATOM 0 H GLY A 35 -8.442 -0.245 -1.730 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.437 2.375 -1.635 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.654 1.457 -0.364 1.00 0.34 H new ATOM 506 N ILE A 36 -4.994 1.230 -2.329 1.00 0.24 N ATOM 507 CA ILE A 36 -4.018 0.777 -3.299 1.00 0.23 C ATOM 508 C ILE A 36 -2.683 0.442 -2.625 1.00 0.22 C ATOM 509 O ILE A 36 -2.168 1.213 -1.820 1.00 0.26 O ATOM 510 CB ILE A 36 -3.833 1.840 -4.413 1.00 0.27 C ATOM 511 CG1 ILE A 36 -3.024 1.266 -5.570 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.173 3.102 -3.869 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.897 2.205 -6.750 1.00 0.37 C ATOM 0 H ILE A 36 -4.644 1.920 -1.664 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.390 -0.139 -3.758 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.821 2.114 -4.783 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -2.027 1.010 -5.212 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.491 0.339 -5.903 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.057 3.828 -4.674 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -3.796 3.528 -3.083 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.193 2.853 -3.461 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.308 1.727 -7.533 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.889 2.442 -7.135 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.402 3.123 -6.433 1.00 0.37 H new ATOM 525 N CYS A 37 -2.156 -0.734 -2.925 1.00 0.24 N ATOM 526 CA CYS A 37 -0.889 -1.181 -2.356 1.00 0.27 C ATOM 527 C CYS A 37 0.253 -0.874 -3.321 1.00 0.24 C ATOM 528 O CYS A 37 0.554 -1.667 -4.213 1.00 0.33 O ATOM 529 CB CYS A 37 -0.952 -2.687 -2.055 1.00 0.37 C ATOM 530 SG CYS A 37 0.564 -3.386 -1.317 1.00 1.11 S ATOM 0 H CYS A 37 -2.587 -1.402 -3.563 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.707 -0.648 -1.423 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.787 -2.873 -1.380 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.167 -3.219 -2.982 1.00 0.37 H new ATOM 535 N CYS A 38 0.871 0.287 -3.149 1.00 0.23 N ATOM 536 CA CYS A 38 1.912 0.740 -4.065 1.00 0.25 C ATOM 537 C CYS A 38 3.277 0.213 -3.628 1.00 0.20 C ATOM 538 O CYS A 38 3.702 0.439 -2.496 1.00 0.21 O ATOM 539 CB CYS A 38 1.933 2.271 -4.129 1.00 0.35 C ATOM 540 SG CYS A 38 0.322 3.029 -4.539 1.00 1.14 S ATOM 0 H CYS A 38 0.671 0.932 -2.385 1.00 0.23 H new ATOM 0 HA CYS A 38 1.691 0.349 -5.058 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.269 2.659 -3.167 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.667 2.582 -4.872 1.00 0.35 H new ATOM 545 N TYR A 39 3.961 -0.482 -4.530 1.00 0.21 N ATOM 546 CA TYR A 39 5.248 -1.081 -4.210 1.00 0.21 C ATOM 547 C TYR A 39 6.316 -0.663 -5.224 1.00 0.25 C ATOM 548 O TYR A 39 6.005 -0.336 -6.370 1.00 0.29 O ATOM 549 CB TYR A 39 5.132 -2.613 -4.148 1.00 0.24 C ATOM 550 CG TYR A 39 4.746 -3.281 -5.455 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.704 -3.586 -6.414 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.427 -3.627 -5.718 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.361 -4.212 -7.597 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.078 -4.260 -6.897 1.00 0.41 C ATOM 555 CZ TYR A 39 4.047 -4.550 -7.833 1.00 0.46 C ATOM 556 OH TYR A 39 3.703 -5.181 -9.007 1.00 0.57 O ATOM 0 H TYR A 39 3.645 -0.643 -5.486 1.00 0.21 H new ATOM 0 HA TYR A 39 5.554 -0.718 -3.229 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.087 -3.021 -3.817 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.393 -2.876 -3.391 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.737 -3.329 -6.231 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.662 -3.398 -4.991 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.119 -4.435 -8.333 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.048 -4.527 -7.084 1.00 0.41 H new ATOM 0 HH TYR A 39 2.738 -5.351 -9.017 1.00 0.57 H new ATOM 566 N PRO A 40 7.592 -0.654 -4.813 1.00 0.28 N ATOM 567 CA PRO A 40 8.003 -0.954 -3.443 1.00 0.27 C ATOM 568 C PRO A 40 7.872 0.269 -2.546 1.00 0.31 C ATOM 569 O PRO A 40 7.600 1.369 -3.030 1.00 0.48 O ATOM 570 CB PRO A 40 9.482 -1.351 -3.586 1.00 0.45 C ATOM 571 CG PRO A 40 9.812 -1.229 -5.044 1.00 0.46 C ATOM 572 CD PRO A 40 8.750 -0.362 -5.655 1.00 0.36 C ATOM 0 HA PRO A 40 7.388 -1.730 -2.987 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.119 -0.700 -2.987 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.647 -2.369 -3.234 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.799 -0.787 -5.182 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.832 -2.210 -5.520 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.019 0.694 -5.625 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.568 -0.615 -6.699 1.00 0.36 H new ATOM 580 N VAL A 41 8.062 0.081 -1.244 1.00 0.32 N ATOM 581 CA VAL A 41 7.998 1.194 -0.294 1.00 0.50 C ATOM 582 C VAL A 41 9.283 2.031 -0.349 1.00 0.62 C ATOM 583 O VAL A 41 9.874 2.364 0.685 1.00 0.74 O ATOM 584 CB VAL A 41 7.772 0.703 1.158 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.269 1.834 2.044 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.801 -0.461 1.196 1.00 1.13 C ATOM 0 H VAL A 41 8.261 -0.826 -0.821 1.00 0.32 H new ATOM 0 HA VAL A 41 7.147 1.809 -0.587 1.00 0.50 H new ATOM 0 HB VAL A 41 8.733 0.362 1.543 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.118 1.463 3.058 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.003 2.639 2.058 1.00 1.31 H new ATOM 0 HG13 VAL A 41 6.324 2.211 1.652 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.661 -0.785 2.227 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.843 -0.149 0.781 1.00 1.13 H new ATOM 0 HG23 VAL A 41 7.200 -1.287 0.607 1.00 1.13 H new ATOM 596 N ASP A 42 9.708 2.356 -1.563 1.00 0.94 N ATOM 597 CA ASP A 42 10.885 3.188 -1.793 1.00 1.29 C ATOM 598 C ASP A 42 10.678 4.029 -3.038 1.00 1.78 C ATOM 599 O ASP A 42 11.208 3.648 -4.105 1.00 2.52 O ATOM 600 CB ASP A 42 12.149 2.346 -1.979 1.00 2.07 C ATOM 601 CG ASP A 42 12.688 1.775 -0.693 1.00 2.59 C ATOM 602 OD1 ASP A 42 13.189 2.554 0.147 1.00 2.92 O ATOM 603 OD2 ASP A 42 12.643 0.539 -0.524 1.00 3.08 O ATOM 604 OXT ASP A 42 9.980 5.051 -2.952 1.00 2.26 O ATOM 0 H ASP A 42 9.246 2.050 -2.419 1.00 0.94 H new ATOM 0 HA ASP A 42 11.016 3.821 -0.915 1.00 1.29 H new ATOM 0 HB2 ASP A 42 11.933 1.529 -2.667 1.00 2.07 H new ATOM 0 HB3 ASP A 42 12.919 2.960 -2.445 1.00 2.07 H new TER 609 ASP A 42