USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=16 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 -126:sc= 1.69 USER MOD Set 1.2: A 19 THR OG1 : rot 14:sc= 0.00444 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0518 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.015 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+ -166:sc= -0.02 (180deg=-0.231) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0.731 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= -2.05! C(o=-3.5!,f=-2!) USER MOD Single : A 26 TYR OH : rot -98:sc= -0.134 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 0.926 -1.057 11.129 1.00 2.96 N ATOM 2 CA GLY A 1 0.544 -0.030 10.134 1.00 2.38 C ATOM 3 C GLY A 1 0.097 -0.643 8.823 1.00 1.73 C ATOM 4 O GLY A 1 -0.311 -1.802 8.781 1.00 2.00 O ATOM 0 H1 GLY A 1 0.404 -0.895 12.014 1.00 2.96 H new ATOM 0 H2 GLY A 1 0.695 -2.001 10.759 1.00 2.96 H new ATOM 0 H3 GLY A 1 1.948 -0.998 11.314 1.00 2.96 H new ATOM 0 HA2 GLY A 1 -0.260 0.584 10.539 1.00 2.38 H new ATOM 0 HA3 GLY A 1 1.391 0.632 9.954 1.00 2.38 H new ATOM 10 N THR A 2 0.197 0.125 7.749 1.00 1.13 N ATOM 11 CA THR A 2 -0.290 -0.301 6.445 1.00 0.62 C ATOM 12 C THR A 2 0.793 -1.021 5.640 1.00 0.47 C ATOM 13 O THR A 2 1.015 -0.723 4.463 1.00 0.51 O ATOM 14 CB THR A 2 -0.823 0.905 5.648 1.00 0.67 C ATOM 15 OG1 THR A 2 0.120 1.988 5.703 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.165 1.365 6.198 1.00 1.00 C ATOM 0 H THR A 2 0.615 1.055 7.755 1.00 1.13 H new ATOM 0 HA THR A 2 -1.103 -1.006 6.617 1.00 0.62 H new ATOM 0 HB THR A 2 -0.959 0.596 4.612 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.226 2.749 5.192 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.522 2.217 5.620 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.886 0.551 6.127 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.050 1.657 7.242 1.00 1.00 H new ATOM 24 N THR A 3 1.463 -1.971 6.279 1.00 0.58 N ATOM 25 CA THR A 3 2.486 -2.762 5.613 1.00 0.55 C ATOM 26 C THR A 3 1.843 -3.693 4.592 1.00 0.43 C ATOM 27 O THR A 3 0.866 -4.380 4.899 1.00 0.53 O ATOM 28 CB THR A 3 3.288 -3.598 6.630 1.00 0.70 C ATOM 29 OG1 THR A 3 3.679 -2.778 7.742 1.00 1.12 O ATOM 30 CG2 THR A 3 4.529 -4.200 5.986 1.00 0.98 C ATOM 0 H THR A 3 1.315 -2.212 7.259 1.00 0.58 H new ATOM 0 HA THR A 3 3.167 -2.076 5.109 1.00 0.55 H new ATOM 0 HB THR A 3 2.648 -4.408 6.978 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.186 -3.317 8.384 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.076 -4.784 6.726 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.233 -4.846 5.160 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.168 -3.401 5.611 1.00 0.98 H new ATOM 38 N CYS A 4 2.373 -3.709 3.379 1.00 0.39 N ATOM 39 CA CYS A 4 1.798 -4.523 2.322 1.00 0.45 C ATOM 40 C CYS A 4 2.888 -5.267 1.553 1.00 0.38 C ATOM 41 O CYS A 4 4.037 -4.833 1.512 1.00 0.51 O ATOM 42 CB CYS A 4 0.992 -3.628 1.381 1.00 0.73 C ATOM 43 SG CYS A 4 0.182 -4.504 0.008 1.00 1.01 S ATOM 0 H CYS A 4 3.195 -3.171 3.104 1.00 0.39 H new ATOM 0 HA CYS A 4 1.139 -5.269 2.765 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.231 -3.106 1.961 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.655 -2.867 0.968 1.00 0.73 H new ATOM 48 N TYR A 5 2.529 -6.404 0.973 1.00 0.47 N ATOM 49 CA TYR A 5 3.451 -7.178 0.154 1.00 0.50 C ATOM 50 C TYR A 5 2.760 -7.664 -1.109 1.00 0.61 C ATOM 51 O TYR A 5 1.703 -8.293 -1.051 1.00 0.85 O ATOM 52 CB TYR A 5 3.995 -8.391 0.918 1.00 0.58 C ATOM 53 CG TYR A 5 5.004 -8.059 1.995 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.598 -7.802 3.298 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.364 -8.017 1.708 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.519 -7.507 4.285 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.290 -7.729 2.691 1.00 0.66 C ATOM 58 CZ TYR A 5 6.864 -7.473 3.975 1.00 0.70 C ATOM 59 OH TYR A 5 7.783 -7.186 4.959 1.00 0.81 O ATOM 0 H TYR A 5 1.598 -6.813 1.056 1.00 0.47 H new ATOM 0 HA TYR A 5 4.282 -6.522 -0.106 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.159 -8.921 1.374 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.456 -9.075 0.206 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.547 -7.833 3.544 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.701 -8.213 0.701 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.189 -7.304 5.293 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.343 -7.705 2.454 1.00 0.66 H new ATOM 0 HH TYR A 5 8.686 -7.202 4.578 1.00 0.81 H new ATOM 69 N CYS A 6 3.344 -7.350 -2.249 1.00 0.51 N ATOM 70 CA CYS A 6 2.896 -7.917 -3.504 1.00 0.62 C ATOM 71 C CYS A 6 3.864 -9.020 -3.899 1.00 0.70 C ATOM 72 O CYS A 6 4.867 -8.782 -4.583 1.00 0.69 O ATOM 73 CB CYS A 6 2.792 -6.841 -4.588 1.00 0.61 C ATOM 74 SG CYS A 6 1.485 -5.602 -4.268 1.00 1.20 S ATOM 0 H CYS A 6 4.130 -6.705 -2.331 1.00 0.51 H new ATOM 0 HA CYS A 6 1.897 -8.336 -3.389 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.751 -6.331 -4.675 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.599 -7.321 -5.547 1.00 0.61 H new ATOM 79 N GLY A 7 3.593 -10.219 -3.394 1.00 0.85 N ATOM 80 CA GLY A 7 4.459 -11.348 -3.638 1.00 0.97 C ATOM 81 C GLY A 7 5.757 -11.229 -2.877 1.00 0.93 C ATOM 82 O GLY A 7 5.805 -11.465 -1.669 1.00 1.01 O ATOM 0 H GLY A 7 2.779 -10.426 -2.815 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.950 -12.267 -3.348 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.668 -11.423 -4.705 1.00 0.97 H new ATOM 86 N LYS A 8 6.807 -10.842 -3.577 1.00 0.91 N ATOM 87 CA LYS A 8 8.101 -10.660 -2.959 1.00 0.94 C ATOM 88 C LYS A 8 8.408 -9.179 -2.780 1.00 0.79 C ATOM 89 O LYS A 8 9.354 -8.818 -2.081 1.00 0.86 O ATOM 90 CB LYS A 8 9.198 -11.321 -3.804 1.00 1.16 C ATOM 91 CG LYS A 8 9.291 -10.769 -5.217 1.00 1.65 C ATOM 92 CD LYS A 8 10.490 -11.330 -5.962 1.00 2.18 C ATOM 93 CE LYS A 8 10.533 -10.839 -7.403 1.00 3.07 C ATOM 94 NZ LYS A 8 9.375 -11.333 -8.195 1.00 3.65 N ATOM 0 H LYS A 8 6.786 -10.648 -4.578 1.00 0.91 H new ATOM 0 HA LYS A 8 8.077 -11.134 -1.978 1.00 0.94 H new ATOM 0 HB2 LYS A 8 10.159 -11.188 -3.306 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.011 -12.394 -3.853 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.379 -11.010 -5.762 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.362 -9.682 -5.179 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.407 -11.038 -5.450 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.451 -12.419 -5.949 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.541 -9.749 -7.414 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.460 -11.170 -7.871 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 9.557 -11.182 -9.208 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 9.239 -12.348 -8.015 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 8.518 -10.814 -7.917 1.00 3.65 H new ATOM 108 N THR A 9 7.609 -8.321 -3.398 1.00 0.66 N ATOM 109 CA THR A 9 7.882 -6.895 -3.369 1.00 0.55 C ATOM 110 C THR A 9 7.087 -6.208 -2.260 1.00 0.42 C ATOM 111 O THR A 9 5.855 -6.226 -2.259 1.00 0.42 O ATOM 112 CB THR A 9 7.564 -6.239 -4.723 1.00 0.55 C ATOM 113 OG1 THR A 9 8.098 -7.041 -5.789 1.00 0.72 O ATOM 114 CG2 THR A 9 8.167 -4.848 -4.796 1.00 0.50 C ATOM 0 H THR A 9 6.774 -8.586 -3.921 1.00 0.66 H new ATOM 0 HA THR A 9 8.946 -6.772 -3.166 1.00 0.55 H new ATOM 0 HB THR A 9 6.481 -6.163 -4.823 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.892 -6.620 -6.650 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.932 -4.400 -5.761 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.754 -4.230 -3.998 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.249 -4.914 -4.681 1.00 0.50 H new ATOM 122 N ILE A 10 7.802 -5.619 -1.310 1.00 0.39 N ATOM 123 CA ILE A 10 7.173 -4.947 -0.183 1.00 0.32 C ATOM 124 C ILE A 10 6.682 -3.551 -0.575 1.00 0.24 C ATOM 125 O ILE A 10 7.419 -2.753 -1.170 1.00 0.31 O ATOM 126 CB ILE A 10 8.138 -4.855 1.027 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.471 -4.106 2.188 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.450 -4.190 0.629 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.329 -4.017 3.436 1.00 1.06 C ATOM 0 H ILE A 10 8.822 -5.594 -1.299 1.00 0.39 H new ATOM 0 HA ILE A 10 6.311 -5.545 0.111 1.00 0.32 H new ATOM 0 HB ILE A 10 8.367 -5.867 1.360 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.219 -3.098 1.860 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.534 -4.604 2.438 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.109 -4.138 1.496 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.930 -4.773 -0.157 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.251 -3.183 0.263 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.789 -3.474 4.211 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.560 -5.021 3.791 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.256 -3.492 3.204 1.00 1.06 H new ATOM 141 N GLY A 11 5.433 -3.271 -0.241 1.00 0.22 N ATOM 142 CA GLY A 11 4.838 -1.998 -0.563 1.00 0.32 C ATOM 143 C GLY A 11 4.030 -1.444 0.590 1.00 0.28 C ATOM 144 O GLY A 11 4.028 -2.006 1.692 1.00 0.36 O ATOM 0 H GLY A 11 4.815 -3.914 0.254 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.621 -1.289 -0.831 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.195 -2.108 -1.436 1.00 0.32 H new ATOM 148 N ILE A 12 3.338 -0.348 0.346 1.00 0.25 N ATOM 149 CA ILE A 12 2.550 0.304 1.377 1.00 0.25 C ATOM 150 C ILE A 12 1.088 0.408 0.930 1.00 0.22 C ATOM 151 O ILE A 12 0.795 0.721 -0.228 1.00 0.22 O ATOM 152 CB ILE A 12 3.156 1.693 1.724 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.437 2.362 2.914 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.157 2.607 0.506 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.204 3.171 2.550 1.00 0.29 C ATOM 0 H ILE A 12 3.305 0.113 -0.563 1.00 0.25 H new ATOM 0 HA ILE A 12 2.575 -0.295 2.287 1.00 0.25 H new ATOM 0 HB ILE A 12 4.189 1.523 2.028 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.148 1.588 3.625 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.144 3.016 3.424 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.586 3.572 0.776 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.752 2.155 -0.288 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.134 2.749 0.157 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.771 3.600 3.453 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.483 3.972 1.866 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.472 2.522 2.070 1.00 0.29 H new ATOM 167 N TYR A 13 0.180 0.101 1.847 1.00 0.24 N ATOM 168 CA TYR A 13 -1.246 0.111 1.557 1.00 0.23 C ATOM 169 C TYR A 13 -1.822 1.511 1.753 1.00 0.21 C ATOM 170 O TYR A 13 -1.983 1.976 2.882 1.00 0.26 O ATOM 171 CB TYR A 13 -1.964 -0.907 2.457 1.00 0.28 C ATOM 172 CG TYR A 13 -3.457 -1.051 2.213 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.063 -0.546 1.066 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.259 -1.708 3.139 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.421 -0.688 0.855 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.617 -1.859 2.930 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.192 -1.348 1.788 1.00 0.64 C ATOM 178 OH TYR A 13 -7.545 -1.504 1.576 1.00 0.80 O ATOM 0 H TYR A 13 0.410 -0.160 2.806 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.400 -0.172 0.516 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.495 -1.881 2.321 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.809 -0.621 3.497 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.462 -0.035 0.329 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.813 -2.108 4.038 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.877 -0.284 -0.037 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.224 -2.375 3.659 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.940 -1.992 2.328 1.00 0.80 H new ATOM 188 N TRP A 14 -2.112 2.180 0.649 1.00 0.20 N ATOM 189 CA TRP A 14 -2.743 3.486 0.687 1.00 0.20 C ATOM 190 C TRP A 14 -4.254 3.331 0.828 1.00 0.21 C ATOM 191 O TRP A 14 -4.949 2.976 -0.127 1.00 0.27 O ATOM 192 CB TRP A 14 -2.411 4.284 -0.576 1.00 0.23 C ATOM 193 CG TRP A 14 -0.978 4.718 -0.668 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.044 4.050 -1.273 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.412 5.928 -0.147 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.212 4.766 -1.156 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.958 5.921 -0.469 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.928 7.015 0.566 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.816 6.956 -0.110 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.074 8.042 0.922 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.285 8.006 0.583 1.00 0.47 C ATOM 0 H TRP A 14 -1.918 1.835 -0.291 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.358 4.031 1.549 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.653 3.678 -1.449 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.050 5.166 -0.614 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.050 3.097 -1.772 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.121 4.482 -1.522 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.974 7.051 0.833 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.864 6.930 -0.370 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.461 8.887 1.471 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.925 8.825 0.876 1.00 0.47 H new ATOM 212 N PHE A 15 -4.745 3.586 2.025 1.00 0.32 N ATOM 213 CA PHE A 15 -6.163 3.476 2.321 1.00 0.38 C ATOM 214 C PHE A 15 -6.817 4.844 2.157 1.00 0.41 C ATOM 215 O PHE A 15 -6.656 5.723 3.005 1.00 0.57 O ATOM 216 CB PHE A 15 -6.349 2.943 3.750 1.00 0.46 C ATOM 217 CG PHE A 15 -7.778 2.702 4.154 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.377 1.469 3.947 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.516 3.704 4.765 1.00 0.62 C ATOM 220 CE1 PHE A 15 -9.682 1.244 4.339 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.823 3.485 5.154 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.407 2.252 4.942 1.00 0.75 C ATOM 0 H PHE A 15 -4.175 3.875 2.820 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.638 2.778 1.631 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -5.796 2.009 3.849 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -5.904 3.652 4.448 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -7.817 0.676 3.474 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.063 4.669 4.939 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.136 0.278 4.174 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.387 4.277 5.623 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.428 2.077 5.247 1.00 0.75 H new ATOM 232 N GLY A 16 -7.529 5.030 1.057 1.00 0.50 N ATOM 233 CA GLY A 16 -8.123 6.325 0.776 1.00 0.60 C ATOM 234 C GLY A 16 -7.882 6.769 -0.654 1.00 0.65 C ATOM 235 O GLY A 16 -8.407 7.795 -1.090 1.00 1.07 O ATOM 0 H GLY A 16 -7.707 4.312 0.354 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.196 6.279 0.964 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.711 7.068 1.459 1.00 0.60 H new ATOM 239 N THR A 17 -7.072 6.005 -1.375 1.00 0.46 N ATOM 240 CA THR A 17 -6.817 6.262 -2.784 1.00 0.47 C ATOM 241 C THR A 17 -6.679 4.943 -3.537 1.00 0.50 C ATOM 242 O THR A 17 -6.311 3.927 -2.952 1.00 0.57 O ATOM 243 CB THR A 17 -5.545 7.122 -2.993 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.235 7.220 -4.390 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.350 6.546 -2.244 1.00 0.47 C ATOM 0 H THR A 17 -6.577 5.195 -1.002 1.00 0.46 H new ATOM 0 HA THR A 17 -7.666 6.823 -3.176 1.00 0.47 H new ATOM 0 HB THR A 17 -5.751 8.115 -2.594 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.309 6.936 -4.540 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.476 7.175 -2.414 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.571 6.512 -1.177 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.146 5.538 -2.604 1.00 0.47 H new ATOM 253 N LYS A 18 -7.003 4.959 -4.821 1.00 0.58 N ATOM 254 CA LYS A 18 -6.858 3.781 -5.661 1.00 0.69 C ATOM 255 C LYS A 18 -5.770 4.024 -6.697 1.00 0.64 C ATOM 256 O LYS A 18 -5.629 3.276 -7.665 1.00 0.71 O ATOM 257 CB LYS A 18 -8.177 3.446 -6.354 1.00 0.91 C ATOM 258 CG LYS A 18 -9.305 3.106 -5.394 1.00 1.70 C ATOM 259 CD LYS A 18 -10.595 2.809 -6.142 1.00 2.32 C ATOM 260 CE LYS A 18 -10.474 1.560 -7.001 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.682 1.342 -7.839 1.00 3.98 N ATOM 0 H LYS A 18 -7.370 5.779 -5.305 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.578 2.935 -5.033 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.479 4.294 -6.969 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.019 2.604 -7.027 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.025 2.242 -4.791 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.464 3.937 -4.707 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -11.408 2.682 -5.428 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.854 3.660 -6.772 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -9.598 1.645 -7.643 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -10.316 0.693 -6.360 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -11.558 0.481 -8.409 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -12.515 1.235 -7.226 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -11.819 2.158 -8.470 1.00 3.98 H new ATOM 275 N THR A 19 -5.016 5.090 -6.483 1.00 0.62 N ATOM 276 CA THR A 19 -3.913 5.451 -7.354 1.00 0.69 C ATOM 277 C THR A 19 -2.688 5.814 -6.523 1.00 0.60 C ATOM 278 O THR A 19 -2.821 6.349 -5.420 1.00 0.89 O ATOM 279 CB THR A 19 -4.289 6.643 -8.258 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.957 7.654 -7.489 1.00 1.60 O ATOM 281 CG2 THR A 19 -5.185 6.198 -9.404 1.00 1.50 C ATOM 0 H THR A 19 -5.153 5.729 -5.700 1.00 0.62 H new ATOM 0 HA THR A 19 -3.687 4.591 -7.985 1.00 0.69 H new ATOM 0 HB THR A 19 -3.369 7.052 -8.676 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.835 7.472 -6.534 1.00 1.60 H new ATOM 0 HG21 THR A 19 -5.435 7.058 -10.026 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.663 5.454 -10.006 1.00 1.50 H new ATOM 0 HG23 THR A 19 -6.100 5.762 -9.002 1.00 1.50 H new ATOM 289 N CYS A 20 -1.506 5.504 -7.038 1.00 0.60 N ATOM 290 CA CYS A 20 -0.267 5.819 -6.346 1.00 0.62 C ATOM 291 C CYS A 20 0.094 7.282 -6.547 1.00 0.52 C ATOM 292 O CYS A 20 0.329 7.722 -7.676 1.00 0.65 O ATOM 293 CB CYS A 20 0.873 4.928 -6.847 1.00 0.87 C ATOM 294 SG CYS A 20 0.600 3.148 -6.583 1.00 0.91 S ATOM 0 H CYS A 20 -1.381 5.034 -7.934 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.414 5.633 -5.282 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.018 5.108 -7.912 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.795 5.221 -6.346 1.00 0.87 H new ATOM 299 N PRO A 21 0.124 8.061 -5.457 1.00 0.45 N ATOM 300 CA PRO A 21 0.465 9.479 -5.516 1.00 0.56 C ATOM 301 C PRO A 21 1.907 9.694 -5.964 1.00 0.71 C ATOM 302 O PRO A 21 2.842 9.122 -5.393 1.00 0.82 O ATOM 303 CB PRO A 21 0.258 9.969 -4.078 1.00 0.62 C ATOM 304 CG PRO A 21 0.312 8.744 -3.227 1.00 0.51 C ATOM 305 CD PRO A 21 -0.173 7.611 -4.086 1.00 0.49 C ATOM 0 HA PRO A 21 -0.145 10.019 -6.240 1.00 0.56 H new ATOM 0 HB2 PRO A 21 1.032 10.681 -3.791 1.00 0.62 H new ATOM 0 HB3 PRO A 21 -0.699 10.479 -3.971 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.327 8.559 -2.876 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.315 8.857 -2.343 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.342 6.680 -3.850 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -1.239 7.430 -3.946 1.00 0.49 H new ATOM 313 N SER A 22 2.084 10.502 -6.995 1.00 0.99 N ATOM 314 CA SER A 22 3.407 10.784 -7.530 1.00 1.26 C ATOM 315 C SER A 22 4.152 11.757 -6.626 1.00 1.32 C ATOM 316 O SER A 22 3.788 12.930 -6.528 1.00 1.83 O ATOM 317 CB SER A 22 3.289 11.352 -8.944 1.00 1.68 C ATOM 318 OG SER A 22 2.552 10.472 -9.778 1.00 2.07 O ATOM 0 H SER A 22 1.324 10.977 -7.482 1.00 0.99 H new ATOM 0 HA SER A 22 3.974 9.854 -7.571 1.00 1.26 H new ATOM 0 HB2 SER A 22 2.799 12.325 -8.911 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.283 11.510 -9.362 1.00 1.68 H new ATOM 0 HG SER A 22 2.486 10.853 -10.678 1.00 2.07 H new ATOM 324 N ASN A 23 5.185 11.260 -5.952 1.00 1.04 N ATOM 325 CA ASN A 23 5.974 12.088 -5.041 1.00 1.20 C ATOM 326 C ASN A 23 7.242 11.375 -4.576 1.00 1.07 C ATOM 327 O ASN A 23 8.193 12.019 -4.138 1.00 1.27 O ATOM 328 CB ASN A 23 5.154 12.527 -3.811 1.00 1.39 C ATOM 329 CG ASN A 23 4.784 11.389 -2.866 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.342 10.264 -3.406 1.00 1.83 O flip ATOM 331 ND2 ASN A 23 4.854 11.537 -1.646 1.00 1.61 N flip ATOM 0 H ASN A 23 5.496 10.291 -6.018 1.00 1.04 H new ATOM 0 HA ASN A 23 6.259 12.974 -5.608 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.723 13.274 -3.257 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.240 13.012 -4.153 1.00 1.39 H new ATOM 0 HD21 ASN A 23 5.199 12.415 -1.258 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.567 10.782 -1.023 1.00 1.61 H new ATOM 338 N ARG A 24 7.272 10.053 -4.685 1.00 0.95 N ATOM 339 CA ARG A 24 8.384 9.284 -4.139 1.00 1.02 C ATOM 340 C ARG A 24 9.070 8.446 -5.216 1.00 1.13 C ATOM 341 O ARG A 24 10.202 8.733 -5.606 1.00 1.71 O ATOM 342 CB ARG A 24 7.900 8.403 -2.983 1.00 1.06 C ATOM 343 CG ARG A 24 7.350 9.208 -1.815 1.00 1.42 C ATOM 344 CD ARG A 24 6.866 8.307 -0.697 1.00 1.41 C ATOM 345 NE ARG A 24 6.445 9.061 0.485 1.00 2.03 N ATOM 346 CZ ARG A 24 6.558 8.596 1.731 1.00 2.71 C ATOM 347 NH1 ARG A 24 7.153 7.433 1.958 1.00 3.19 N ATOM 348 NH2 ARG A 24 6.113 9.315 2.752 1.00 3.39 N ATOM 0 H ARG A 24 6.549 9.496 -5.140 1.00 0.95 H new ATOM 0 HA ARG A 24 9.125 9.986 -3.756 1.00 1.02 H new ATOM 0 HB2 ARG A 24 7.127 7.727 -3.347 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.726 7.784 -2.634 1.00 1.06 H new ATOM 0 HG2 ARG A 24 8.124 9.876 -1.436 1.00 1.42 H new ATOM 0 HG3 ARG A 24 6.528 9.835 -2.160 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.032 7.704 -1.056 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.663 7.617 -0.420 1.00 1.41 H new ATOM 0 HE ARG A 24 6.045 9.989 0.349 1.00 2.03 H new ATOM 0 HH11 ARG A 24 7.526 6.890 1.179 1.00 3.19 H new ATOM 0 HH12 ARG A 24 7.237 7.081 2.912 1.00 3.19 H new ATOM 0 HH21 ARG A 24 5.683 10.225 2.586 1.00 3.39 H new ATOM 0 HH22 ARG A 24 6.200 8.958 3.704 1.00 3.39 H new ATOM 362 N GLY A 25 8.384 7.424 -5.705 1.00 0.93 N ATOM 363 CA GLY A 25 8.949 6.602 -6.755 1.00 1.10 C ATOM 364 C GLY A 25 8.326 5.224 -6.826 1.00 0.81 C ATOM 365 O GLY A 25 9.007 4.244 -7.114 1.00 0.78 O ATOM 0 H GLY A 25 7.451 7.150 -5.396 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.817 7.104 -7.713 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.022 6.502 -6.593 1.00 1.10 H new ATOM 369 N TYR A 26 7.028 5.147 -6.569 1.00 0.71 N ATOM 370 CA TYR A 26 6.317 3.880 -6.669 1.00 0.50 C ATOM 371 C TYR A 26 6.332 3.382 -8.106 1.00 0.49 C ATOM 372 O TYR A 26 6.025 4.127 -9.035 1.00 0.71 O ATOM 373 CB TYR A 26 4.879 4.031 -6.179 1.00 0.51 C ATOM 374 CG TYR A 26 4.783 4.443 -4.730 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.131 3.559 -3.715 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.347 5.713 -4.376 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.046 3.930 -2.390 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.261 6.091 -3.050 1.00 2.02 C ATOM 379 CZ TYR A 26 4.612 5.196 -2.063 1.00 2.61 C ATOM 380 OH TYR A 26 4.526 5.565 -0.743 1.00 3.45 O ATOM 0 H TYR A 26 6.449 5.940 -6.292 1.00 0.71 H new ATOM 0 HA TYR A 26 6.822 3.150 -6.037 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.368 4.771 -6.795 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.354 3.086 -6.316 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.473 2.566 -3.968 1.00 1.52 H new ATOM 0 HD2 TYR A 26 4.071 6.415 -5.149 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.318 3.232 -1.612 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.921 7.082 -2.789 1.00 2.02 H new ATOM 0 HH TYR A 26 3.601 5.466 -0.435 1.00 3.45 H new ATOM 390 N THR A 27 6.701 2.125 -8.285 1.00 0.41 N ATOM 391 CA THR A 27 6.821 1.551 -9.616 1.00 0.53 C ATOM 392 C THR A 27 5.603 0.695 -9.948 1.00 0.45 C ATOM 393 O THR A 27 5.088 0.734 -11.067 1.00 0.67 O ATOM 394 CB THR A 27 8.105 0.700 -9.740 1.00 0.66 C ATOM 395 OG1 THR A 27 9.254 1.491 -9.400 1.00 1.18 O ATOM 396 CG2 THR A 27 8.272 0.155 -11.150 1.00 1.33 C ATOM 0 H THR A 27 6.923 1.481 -7.525 1.00 0.41 H new ATOM 0 HA THR A 27 6.879 2.376 -10.326 1.00 0.53 H new ATOM 0 HB THR A 27 8.016 -0.140 -9.051 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.063 0.944 -9.480 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.184 -0.439 -11.205 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.416 -0.471 -11.402 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.336 0.984 -11.855 1.00 1.33 H new ATOM 404 N GLY A 28 5.132 -0.061 -8.967 1.00 0.29 N ATOM 405 CA GLY A 28 4.016 -0.950 -9.195 1.00 0.31 C ATOM 406 C GLY A 28 2.876 -0.696 -8.233 1.00 0.29 C ATOM 407 O GLY A 28 3.038 0.037 -7.253 1.00 0.35 O ATOM 0 H GLY A 28 5.504 -0.073 -8.017 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.660 -0.828 -10.218 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.350 -1.983 -9.095 1.00 0.31 H new ATOM 411 N SER A 29 1.736 -1.315 -8.492 1.00 0.31 N ATOM 412 CA SER A 29 0.557 -1.096 -7.678 1.00 0.34 C ATOM 413 C SER A 29 -0.391 -2.293 -7.716 1.00 0.37 C ATOM 414 O SER A 29 -0.696 -2.836 -8.778 1.00 0.52 O ATOM 415 CB SER A 29 -0.163 0.164 -8.145 1.00 0.43 C ATOM 416 OG SER A 29 -0.316 0.181 -9.556 1.00 0.96 O ATOM 0 H SER A 29 1.604 -1.973 -9.260 1.00 0.31 H new ATOM 0 HA SER A 29 0.880 -0.971 -6.645 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.143 0.222 -7.671 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.397 1.044 -7.828 1.00 0.43 H new ATOM 0 HG SER A 29 -0.782 1.000 -9.825 1.00 0.96 H new ATOM 422 N CYS A 30 -0.846 -2.693 -6.543 1.00 0.34 N ATOM 423 CA CYS A 30 -1.784 -3.794 -6.405 1.00 0.40 C ATOM 424 C CYS A 30 -3.108 -3.275 -5.847 1.00 0.37 C ATOM 425 O CYS A 30 -3.138 -2.691 -4.765 1.00 0.43 O ATOM 426 CB CYS A 30 -1.211 -4.865 -5.467 1.00 0.55 C ATOM 427 SG CYS A 30 0.401 -5.551 -5.986 1.00 1.01 S ATOM 0 H CYS A 30 -0.576 -2.264 -5.658 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.953 -4.239 -7.386 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.104 -4.436 -4.471 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.929 -5.681 -5.388 1.00 0.55 H new ATOM 432 N GLY A 31 -4.196 -3.466 -6.590 1.00 0.39 N ATOM 433 CA GLY A 31 -5.501 -3.024 -6.124 1.00 0.40 C ATOM 434 C GLY A 31 -5.902 -3.712 -4.833 1.00 0.40 C ATOM 435 O GLY A 31 -5.766 -4.931 -4.712 1.00 0.49 O ATOM 0 H GLY A 31 -4.198 -3.918 -7.504 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.486 -1.945 -5.971 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.248 -3.227 -6.891 1.00 0.40 H new ATOM 439 N TYR A 32 -6.387 -2.940 -3.867 1.00 0.38 N ATOM 440 CA TYR A 32 -6.722 -3.482 -2.560 1.00 0.42 C ATOM 441 C TYR A 32 -8.130 -3.058 -2.139 1.00 0.42 C ATOM 442 O TYR A 32 -8.693 -2.109 -2.688 1.00 0.41 O ATOM 443 CB TYR A 32 -5.696 -3.023 -1.525 1.00 0.47 C ATOM 444 CG TYR A 32 -5.137 -4.145 -0.683 1.00 0.63 C ATOM 445 CD1 TYR A 32 -5.815 -4.606 0.438 1.00 0.97 C ATOM 446 CD2 TYR A 32 -3.926 -4.741 -1.009 1.00 1.00 C ATOM 447 CE1 TYR A 32 -5.302 -5.630 1.210 1.00 1.30 C ATOM 448 CE2 TYR A 32 -3.406 -5.767 -0.242 1.00 1.29 C ATOM 449 CZ TYR A 32 -4.098 -6.207 0.866 1.00 1.34 C ATOM 450 OH TYR A 32 -3.582 -7.226 1.633 1.00 1.75 O ATOM 0 H TYR A 32 -6.556 -1.939 -3.966 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.701 -4.570 -2.622 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.875 -2.522 -2.038 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.159 -2.285 -0.870 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -6.759 -4.157 0.710 1.00 0.97 H new ATOM 0 HD2 TYR A 32 -3.381 -4.397 -1.876 1.00 1.00 H new ATOM 0 HE1 TYR A 32 -5.841 -5.977 2.079 1.00 1.30 H new ATOM 0 HE2 TYR A 32 -2.463 -6.221 -0.509 1.00 1.29 H new ATOM 0 HH TYR A 32 -2.728 -7.522 1.253 1.00 1.75 H new ATOM 460 N PHE A 33 -8.652 -3.754 -1.126 1.00 0.48 N ATOM 461 CA PHE A 33 -10.052 -3.650 -0.692 1.00 0.54 C ATOM 462 C PHE A 33 -10.603 -2.229 -0.722 1.00 0.56 C ATOM 463 O PHE A 33 -11.588 -1.961 -1.413 1.00 1.24 O ATOM 464 CB PHE A 33 -10.196 -4.231 0.716 1.00 0.64 C ATOM 465 CG PHE A 33 -10.135 -5.729 0.754 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.287 -6.485 0.605 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.926 -6.384 0.930 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.235 -7.866 0.633 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.869 -7.764 0.961 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.024 -8.506 0.811 1.00 1.96 C ATOM 0 H PHE A 33 -8.107 -4.417 -0.574 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.641 -4.221 -1.409 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.407 -3.827 1.350 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.145 -3.903 1.141 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -12.236 -5.989 0.465 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.019 -5.809 1.044 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.140 -8.444 0.516 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.921 -8.262 1.103 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.980 -9.585 0.833 1.00 1.96 H new ATOM 480 N LEU A 34 -9.992 -1.328 0.025 1.00 0.56 N ATOM 481 CA LEU A 34 -10.457 0.052 0.064 1.00 0.53 C ATOM 482 C LEU A 34 -9.334 1.003 -0.329 1.00 0.43 C ATOM 483 O LEU A 34 -9.308 2.159 0.100 1.00 0.49 O ATOM 484 CB LEU A 34 -10.982 0.432 1.459 1.00 0.63 C ATOM 485 CG LEU A 34 -12.310 -0.200 1.904 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.355 -0.086 0.807 1.00 1.75 C ATOM 487 CD2 LEU A 34 -12.121 -1.649 2.328 1.00 1.57 C ATOM 0 H LEU A 34 -9.179 -1.521 0.610 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.277 0.139 -0.649 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.219 0.167 2.191 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.095 1.516 1.494 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.667 0.353 2.773 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.287 -0.540 1.144 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.526 0.965 0.575 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.002 -0.601 -0.086 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -13.080 -2.066 2.637 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -11.728 -2.225 1.490 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -11.420 -1.696 3.161 1.00 1.57 H new ATOM 499 N GLY A 35 -8.409 0.530 -1.154 1.00 0.34 N ATOM 500 CA GLY A 35 -7.287 1.365 -1.520 1.00 0.34 C ATOM 501 C GLY A 35 -6.348 0.705 -2.501 1.00 0.28 C ATOM 502 O GLY A 35 -6.755 -0.140 -3.296 1.00 0.33 O ATOM 0 H GLY A 35 -8.416 -0.402 -1.569 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.660 2.294 -1.952 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.733 1.632 -0.620 1.00 0.34 H new ATOM 506 N ILE A 36 -5.085 1.088 -2.439 1.00 0.24 N ATOM 507 CA ILE A 36 -4.099 0.583 -3.372 1.00 0.23 C ATOM 508 C ILE A 36 -2.775 0.280 -2.667 1.00 0.22 C ATOM 509 O ILE A 36 -2.308 1.044 -1.824 1.00 0.26 O ATOM 510 CB ILE A 36 -3.877 1.583 -4.534 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.934 0.994 -5.586 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.338 2.909 -4.011 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.779 1.863 -6.815 1.00 0.37 C ATOM 0 H ILE A 36 -4.720 1.747 -1.752 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.483 -0.349 -3.787 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.841 1.770 -5.008 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.954 0.837 -5.136 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.306 0.015 -5.888 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.190 3.596 -4.844 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.051 3.340 -3.308 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.387 2.741 -3.506 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.097 1.383 -7.517 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.751 1.999 -7.289 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.377 2.834 -6.526 1.00 0.37 H new ATOM 525 N CYS A 37 -2.199 -0.862 -2.997 1.00 0.24 N ATOM 526 CA CYS A 37 -0.912 -1.261 -2.460 1.00 0.27 C ATOM 527 C CYS A 37 0.193 -0.843 -3.420 1.00 0.24 C ATOM 528 O CYS A 37 0.409 -1.483 -4.450 1.00 0.33 O ATOM 529 CB CYS A 37 -0.882 -2.775 -2.240 1.00 0.37 C ATOM 530 SG CYS A 37 0.704 -3.409 -1.615 1.00 1.11 S ATOM 0 H CYS A 37 -2.609 -1.537 -3.643 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.753 -0.769 -1.501 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.670 -3.044 -1.537 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.113 -3.272 -3.182 1.00 0.37 H new ATOM 535 N CYS A 38 0.871 0.241 -3.101 1.00 0.23 N ATOM 536 CA CYS A 38 1.907 0.767 -3.972 1.00 0.25 C ATOM 537 C CYS A 38 3.279 0.268 -3.543 1.00 0.20 C ATOM 538 O CYS A 38 3.647 0.367 -2.372 1.00 0.21 O ATOM 539 CB CYS A 38 1.874 2.292 -3.964 1.00 0.35 C ATOM 540 SG CYS A 38 0.311 3.001 -4.581 1.00 1.14 S ATOM 0 H CYS A 38 0.724 0.776 -2.245 1.00 0.23 H new ATOM 0 HA CYS A 38 1.717 0.413 -4.985 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.044 2.644 -2.947 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.697 2.667 -4.573 1.00 0.35 H new ATOM 545 N TYR A 39 4.030 -0.271 -4.494 1.00 0.21 N ATOM 546 CA TYR A 39 5.360 -0.782 -4.212 1.00 0.21 C ATOM 547 C TYR A 39 6.367 -0.230 -5.215 1.00 0.25 C ATOM 548 O TYR A 39 5.997 0.190 -6.314 1.00 0.29 O ATOM 549 CB TYR A 39 5.365 -2.317 -4.226 1.00 0.24 C ATOM 550 CG TYR A 39 4.939 -2.949 -5.539 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.846 -3.110 -6.578 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.628 -3.363 -5.746 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.461 -3.670 -7.781 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.235 -3.921 -6.947 1.00 0.41 C ATOM 555 CZ TYR A 39 4.161 -4.144 -7.929 1.00 0.46 C ATOM 556 OH TYR A 39 3.772 -4.633 -9.158 1.00 0.57 O ATOM 0 H TYR A 39 3.739 -0.365 -5.467 1.00 0.21 H new ATOM 0 HA TYR A 39 5.652 -0.451 -3.215 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.369 -2.664 -3.982 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.704 -2.675 -3.437 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.869 -2.792 -6.444 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.904 -3.246 -4.953 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.163 -3.739 -8.599 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.199 -4.181 -7.110 1.00 0.41 H new ATOM 0 HH TYR A 39 2.839 -4.929 -9.112 1.00 0.57 H new ATOM 566 N PRO A 40 7.656 -0.208 -4.855 1.00 0.28 N ATOM 567 CA PRO A 40 8.142 -0.649 -3.545 1.00 0.27 C ATOM 568 C PRO A 40 7.983 0.435 -2.484 1.00 0.31 C ATOM 569 O PRO A 40 7.606 1.565 -2.796 1.00 0.48 O ATOM 570 CB PRO A 40 9.635 -0.933 -3.790 1.00 0.45 C ATOM 571 CG PRO A 40 9.886 -0.639 -5.240 1.00 0.46 C ATOM 572 CD PRO A 40 8.760 0.238 -5.698 1.00 0.36 C ATOM 0 HA PRO A 40 7.586 -1.510 -3.173 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.260 -0.307 -3.152 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.877 -1.970 -3.556 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.846 -0.140 -5.374 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.922 -1.560 -5.822 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.982 1.295 -5.551 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.543 0.102 -6.758 1.00 0.36 H new ATOM 580 N VAL A 41 8.235 0.071 -1.231 1.00 0.32 N ATOM 581 CA VAL A 41 8.231 1.036 -0.137 1.00 0.50 C ATOM 582 C VAL A 41 9.322 2.088 -0.332 1.00 0.62 C ATOM 583 O VAL A 41 10.487 1.862 0.002 1.00 0.74 O ATOM 584 CB VAL A 41 8.436 0.357 1.238 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.447 1.387 2.358 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.362 -0.682 1.494 1.00 1.13 C ATOM 0 H VAL A 41 8.445 -0.886 -0.948 1.00 0.32 H new ATOM 0 HA VAL A 41 7.250 1.512 -0.150 1.00 0.50 H new ATOM 0 HB VAL A 41 9.404 -0.143 1.219 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.593 0.884 3.314 1.00 1.31 H new ATOM 0 HG12 VAL A 41 9.259 2.095 2.193 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.497 1.921 2.370 1.00 1.31 H new ATOM 0 HG21 VAL A 41 7.528 -1.145 2.467 1.00 1.13 H new ATOM 0 HG22 VAL A 41 6.383 -0.203 1.482 1.00 1.13 H new ATOM 0 HG23 VAL A 41 7.402 -1.446 0.717 1.00 1.13 H new ATOM 596 N ASP A 42 8.941 3.219 -0.903 1.00 0.94 N ATOM 597 CA ASP A 42 9.832 4.359 -1.020 1.00 1.29 C ATOM 598 C ASP A 42 9.556 5.333 0.111 1.00 1.78 C ATOM 599 O ASP A 42 10.372 5.405 1.049 1.00 2.52 O ATOM 600 CB ASP A 42 9.670 5.059 -2.374 1.00 2.07 C ATOM 601 CG ASP A 42 10.766 4.688 -3.352 1.00 2.59 C ATOM 602 OD1 ASP A 42 11.924 5.094 -3.132 1.00 2.92 O ATOM 603 OD2 ASP A 42 10.481 4.006 -4.354 1.00 3.08 O ATOM 604 OXT ASP A 42 8.497 5.985 0.086 1.00 2.26 O ATOM 0 H ASP A 42 8.012 3.371 -1.296 1.00 0.94 H new ATOM 0 HA ASP A 42 10.860 4.002 -0.954 1.00 1.29 H new ATOM 0 HB2 ASP A 42 8.702 4.798 -2.801 1.00 2.07 H new ATOM 0 HB3 ASP A 42 9.671 6.139 -2.224 1.00 2.07 H new TER 609 ASP A 42