USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00422 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 10:sc= 0.33 USER MOD Single : A 17 THR OG1 : rot -116:sc= 0.414 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.128 K(o=-0.13,f=-1.8!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 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 -1.002 0.139 10.426 1.00 2.96 N ATOM 2 CA GLY A 1 -0.982 -1.166 9.720 1.00 2.38 C ATOM 3 C GLY A 1 -1.228 -1.014 8.234 1.00 1.73 C ATOM 4 O GLY A 1 -2.069 -1.706 7.658 1.00 2.00 O ATOM 0 H1 GLY A 1 -0.829 -0.012 11.440 1.00 2.96 H new ATOM 0 H2 GLY A 1 -0.260 0.756 10.037 1.00 2.96 H new ATOM 0 H3 GLY A 1 -1.930 0.590 10.296 1.00 2.96 H new ATOM 0 HA2 GLY A 1 -0.018 -1.649 9.880 1.00 2.38 H new ATOM 0 HA3 GLY A 1 -1.742 -1.821 10.148 1.00 2.38 H new ATOM 10 N THR A 2 -0.492 -0.111 7.607 1.00 1.13 N ATOM 11 CA THR A 2 -0.674 0.181 6.196 1.00 0.62 C ATOM 12 C THR A 2 0.496 -0.342 5.364 1.00 0.47 C ATOM 13 O THR A 2 1.137 0.404 4.624 1.00 0.51 O ATOM 14 CB THR A 2 -0.853 1.695 5.970 1.00 0.67 C ATOM 15 OG1 THR A 2 0.043 2.432 6.823 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.288 2.117 6.248 1.00 1.00 C ATOM 0 H THR A 2 0.242 0.436 8.058 1.00 1.13 H new ATOM 0 HA THR A 2 -1.579 -0.331 5.869 1.00 0.62 H new ATOM 0 HB THR A 2 -0.621 1.913 4.928 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.077 3.393 6.671 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.391 3.189 6.082 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.961 1.580 5.579 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.542 1.884 7.282 1.00 1.00 H new ATOM 24 N THR A 3 0.776 -1.630 5.487 1.00 0.58 N ATOM 25 CA THR A 3 1.844 -2.255 4.723 1.00 0.55 C ATOM 26 C THR A 3 1.371 -3.580 4.132 1.00 0.43 C ATOM 27 O THR A 3 0.642 -4.335 4.777 1.00 0.53 O ATOM 28 CB THR A 3 3.091 -2.473 5.604 1.00 0.70 C ATOM 29 OG1 THR A 3 3.487 -1.219 6.175 1.00 1.12 O ATOM 30 CG2 THR A 3 4.248 -3.054 4.799 1.00 0.98 C ATOM 0 H THR A 3 0.277 -2.264 6.111 1.00 0.58 H new ATOM 0 HA THR A 3 2.116 -1.587 3.906 1.00 0.55 H new ATOM 0 HB THR A 3 2.837 -3.185 6.390 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.279 -1.351 6.738 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.110 -3.195 5.451 1.00 0.98 H new ATOM 0 HG22 THR A 3 3.952 -4.014 4.377 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.511 -2.369 3.993 1.00 0.98 H new ATOM 38 N CYS A 4 1.772 -3.846 2.901 1.00 0.39 N ATOM 39 CA CYS A 4 1.334 -5.033 2.185 1.00 0.45 C ATOM 40 C CYS A 4 2.474 -5.615 1.354 1.00 0.38 C ATOM 41 O CYS A 4 3.567 -5.046 1.296 1.00 0.51 O ATOM 42 CB CYS A 4 0.147 -4.676 1.294 1.00 0.73 C ATOM 43 SG CYS A 4 0.301 -3.047 0.493 1.00 1.01 S ATOM 0 H CYS A 4 2.407 -3.249 2.371 1.00 0.39 H new ATOM 0 HA CYS A 4 1.027 -5.791 2.905 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.037 -5.441 0.525 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.764 -4.693 1.892 1.00 0.73 H new ATOM 48 N TYR A 5 2.227 -6.755 0.725 1.00 0.47 N ATOM 49 CA TYR A 5 3.233 -7.409 -0.097 1.00 0.50 C ATOM 50 C TYR A 5 2.636 -7.873 -1.420 1.00 0.61 C ATOM 51 O TYR A 5 1.570 -8.487 -1.451 1.00 0.85 O ATOM 52 CB TYR A 5 3.836 -8.614 0.633 1.00 0.58 C ATOM 53 CG TYR A 5 4.796 -8.260 1.749 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.342 -8.039 3.042 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.161 -8.163 1.508 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.218 -7.724 4.063 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.043 -7.852 2.523 1.00 0.66 C ATOM 58 CZ TYR A 5 6.568 -7.635 3.798 1.00 0.70 C ATOM 59 OH TYR A 5 7.450 -7.323 4.809 1.00 0.81 O ATOM 0 H TYR A 5 1.335 -7.247 0.769 1.00 0.47 H new ATOM 0 HA TYR A 5 4.018 -6.679 -0.294 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.026 -9.215 1.046 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.358 -9.238 -0.093 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.286 -8.115 3.254 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.538 -8.334 0.510 1.00 0.59 H new ATOM 0 HE1 TYR A 5 4.848 -7.549 5.062 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.101 -7.779 2.319 1.00 0.66 H new ATOM 0 HH TYR A 5 8.362 -7.302 4.452 1.00 0.81 H new ATOM 69 N CYS A 6 3.328 -7.573 -2.506 1.00 0.51 N ATOM 70 CA CYS A 6 2.938 -8.048 -3.825 1.00 0.62 C ATOM 71 C CYS A 6 3.996 -9.008 -4.342 1.00 0.70 C ATOM 72 O CYS A 6 5.104 -8.595 -4.698 1.00 0.69 O ATOM 73 CB CYS A 6 2.762 -6.881 -4.793 1.00 0.61 C ATOM 74 SG CYS A 6 1.423 -5.736 -4.334 1.00 1.20 S ATOM 0 H CYS A 6 4.170 -6.998 -2.500 1.00 0.51 H new ATOM 0 HA CYS A 6 1.982 -8.565 -3.748 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.698 -6.325 -4.850 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.564 -7.275 -5.790 1.00 0.61 H new ATOM 79 N GLY A 7 3.665 -10.292 -4.353 1.00 0.85 N ATOM 80 CA GLY A 7 4.636 -11.304 -4.706 1.00 0.97 C ATOM 81 C GLY A 7 5.667 -11.461 -3.613 1.00 0.93 C ATOM 82 O GLY A 7 5.430 -12.149 -2.618 1.00 1.01 O ATOM 0 H GLY A 7 2.738 -10.650 -4.123 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.132 -12.255 -4.876 1.00 0.97 H new ATOM 0 HA3 GLY A 7 5.128 -11.033 -5.640 1.00 0.97 H new ATOM 86 N LYS A 8 6.800 -10.804 -3.783 1.00 0.91 N ATOM 87 CA LYS A 8 7.821 -10.771 -2.758 1.00 0.94 C ATOM 88 C LYS A 8 8.273 -9.339 -2.504 1.00 0.79 C ATOM 89 O LYS A 8 9.174 -9.093 -1.703 1.00 0.86 O ATOM 90 CB LYS A 8 9.012 -11.657 -3.142 1.00 1.16 C ATOM 91 CG LYS A 8 9.635 -11.313 -4.485 1.00 1.65 C ATOM 92 CD LYS A 8 10.785 -12.246 -4.821 1.00 2.18 C ATOM 93 CE LYS A 8 11.383 -11.921 -6.177 1.00 3.07 C ATOM 94 NZ LYS A 8 12.518 -12.818 -6.517 1.00 3.65 N ATOM 0 H LYS A 8 7.035 -10.284 -4.628 1.00 0.91 H new ATOM 0 HA LYS A 8 7.393 -11.166 -1.837 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.775 -11.576 -2.368 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.686 -12.697 -3.161 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.876 -11.374 -5.265 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.993 -10.284 -4.468 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.555 -12.168 -4.054 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.433 -13.277 -4.815 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.612 -12.007 -6.943 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.725 -10.886 -6.183 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 12.896 -12.561 -7.451 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 13.266 -12.718 -5.801 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.187 -13.804 -6.537 1.00 3.65 H new ATOM 108 N THR A 9 7.634 -8.394 -3.181 1.00 0.66 N ATOM 109 CA THR A 9 7.956 -6.988 -3.009 1.00 0.55 C ATOM 110 C THR A 9 7.050 -6.362 -1.955 1.00 0.42 C ATOM 111 O THR A 9 5.833 -6.561 -1.974 1.00 0.42 O ATOM 112 CB THR A 9 7.810 -6.204 -4.331 1.00 0.55 C ATOM 113 OG1 THR A 9 8.607 -6.812 -5.355 1.00 0.72 O ATOM 114 CG2 THR A 9 8.240 -4.755 -4.154 1.00 0.50 C ATOM 0 H THR A 9 6.890 -8.578 -3.854 1.00 0.66 H new ATOM 0 HA THR A 9 8.995 -6.932 -2.686 1.00 0.55 H new ATOM 0 HB THR A 9 6.760 -6.227 -4.621 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.506 -6.309 -6.190 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.128 -4.224 -5.099 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.617 -4.281 -3.395 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.283 -4.721 -3.840 1.00 0.50 H new ATOM 122 N ILE A 10 7.645 -5.614 -1.038 1.00 0.39 N ATOM 123 CA ILE A 10 6.889 -4.952 0.008 1.00 0.32 C ATOM 124 C ILE A 10 6.360 -3.603 -0.481 1.00 0.24 C ATOM 125 O ILE A 10 7.114 -2.755 -0.978 1.00 0.31 O ATOM 126 CB ILE A 10 7.732 -4.772 1.296 1.00 0.46 C ATOM 127 CG1 ILE A 10 6.959 -3.967 2.346 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.070 -4.121 0.983 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.711 -3.777 3.647 1.00 1.06 C ATOM 0 H ILE A 10 8.651 -5.452 -0.999 1.00 0.39 H new ATOM 0 HA ILE A 10 6.041 -5.591 0.255 1.00 0.32 H new ATOM 0 HB ILE A 10 7.931 -5.760 1.711 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.715 -2.989 1.932 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.015 -4.470 2.553 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.643 -4.006 1.903 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.626 -4.748 0.286 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.902 -3.142 0.535 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.100 -3.198 4.339 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.932 -4.750 4.085 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.643 -3.246 3.454 1.00 1.06 H new ATOM 141 N GLY A 11 5.056 -3.424 -0.348 1.00 0.22 N ATOM 142 CA GLY A 11 4.418 -2.203 -0.780 1.00 0.32 C ATOM 143 C GLY A 11 3.687 -1.532 0.357 1.00 0.28 C ATOM 144 O GLY A 11 3.416 -2.156 1.384 1.00 0.36 O ATOM 0 H GLY A 11 4.422 -4.113 0.057 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.167 -1.523 -1.185 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.718 -2.422 -1.586 1.00 0.32 H new ATOM 148 N ILE A 12 3.379 -0.263 0.190 1.00 0.25 N ATOM 149 CA ILE A 12 2.678 0.477 1.217 1.00 0.25 C ATOM 150 C ILE A 12 1.194 0.549 0.866 1.00 0.22 C ATOM 151 O ILE A 12 0.818 0.846 -0.271 1.00 0.22 O ATOM 152 CB ILE A 12 3.308 1.886 1.418 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.731 2.616 2.651 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.164 2.734 0.165 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.396 3.304 2.429 1.00 0.29 C ATOM 0 H ILE A 12 3.603 0.277 -0.646 1.00 0.25 H new ATOM 0 HA ILE A 12 2.775 -0.042 2.171 1.00 0.25 H new ATOM 0 HB ILE A 12 4.371 1.734 1.607 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.620 1.895 3.461 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.454 3.360 2.984 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.613 3.713 0.334 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.668 2.243 -0.667 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.107 2.856 -0.072 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.077 3.786 3.353 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.499 4.054 1.645 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.652 2.566 2.129 1.00 0.29 H new ATOM 167 N TYR A 13 0.363 0.234 1.845 1.00 0.24 N ATOM 168 CA TYR A 13 -1.072 0.141 1.645 1.00 0.23 C ATOM 169 C TYR A 13 -1.736 1.503 1.823 1.00 0.21 C ATOM 170 O TYR A 13 -1.996 1.942 2.944 1.00 0.26 O ATOM 171 CB TYR A 13 -1.650 -0.894 2.620 1.00 0.28 C ATOM 172 CG TYR A 13 -3.160 -0.937 2.698 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.920 -1.026 1.538 1.00 0.53 C ATOM 174 CD2 TYR A 13 -3.827 -0.876 3.916 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.297 -1.054 1.587 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.209 -0.901 3.973 1.00 0.61 C ATOM 177 CZ TYR A 13 -5.932 -1.045 2.882 1.00 0.64 C ATOM 178 OH TYR A 13 -7.311 -1.008 2.849 1.00 0.80 O ATOM 0 H TYR A 13 0.664 0.036 2.799 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.275 -0.183 0.624 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.289 -1.881 2.332 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.257 -0.690 3.616 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.422 -1.074 0.581 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.258 -0.808 4.831 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.884 -1.082 0.681 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.703 -0.801 4.928 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.620 -1.154 1.931 1.00 0.80 H new ATOM 188 N TRP A 14 -1.990 2.170 0.709 1.00 0.20 N ATOM 189 CA TRP A 14 -2.677 3.447 0.727 1.00 0.20 C ATOM 190 C TRP A 14 -4.180 3.230 0.795 1.00 0.21 C ATOM 191 O TRP A 14 -4.821 2.942 -0.212 1.00 0.27 O ATOM 192 CB TRP A 14 -2.332 4.272 -0.515 1.00 0.23 C ATOM 193 CG TRP A 14 -0.910 4.731 -0.560 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.101 4.195 -1.303 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.340 5.822 0.173 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.264 4.889 -1.084 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.022 5.890 -0.179 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.845 6.748 1.091 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.880 6.845 0.355 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.009 7.697 1.618 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.359 7.740 1.246 1.00 0.47 C ATOM 0 H TRP A 14 -1.729 1.845 -0.222 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.349 3.996 1.610 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.540 3.677 -1.404 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.986 5.143 -0.554 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.001 3.349 -1.966 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.163 4.692 -1.523 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.884 6.722 1.383 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.923 6.878 0.075 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.370 8.417 2.328 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.001 8.496 1.672 1.00 0.47 H new ATOM 212 N PHE A 15 -4.734 3.338 1.990 1.00 0.32 N ATOM 213 CA PHE A 15 -6.171 3.239 2.167 1.00 0.38 C ATOM 214 C PHE A 15 -6.820 4.575 1.833 1.00 0.41 C ATOM 215 O PHE A 15 -6.412 5.617 2.348 1.00 0.57 O ATOM 216 CB PHE A 15 -6.509 2.823 3.601 1.00 0.46 C ATOM 217 CG PHE A 15 -7.983 2.723 3.867 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.747 1.748 3.249 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.604 3.601 4.741 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.102 1.651 3.496 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.958 3.509 4.991 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.712 2.542 4.351 1.00 0.75 C ATOM 0 H PHE A 15 -4.210 3.494 2.851 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.560 2.476 1.493 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.045 1.859 3.810 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.072 3.544 4.292 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.278 1.055 2.566 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.021 4.366 5.232 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.684 0.876 3.019 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.428 4.190 5.685 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.777 2.486 4.521 1.00 0.75 H new ATOM 232 N GLY A 16 -7.815 4.546 0.962 1.00 0.50 N ATOM 233 CA GLY A 16 -8.469 5.767 0.548 1.00 0.60 C ATOM 234 C GLY A 16 -8.063 6.178 -0.849 1.00 0.65 C ATOM 235 O GLY A 16 -8.867 6.120 -1.780 1.00 1.07 O ATOM 0 H GLY A 16 -8.182 3.696 0.533 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.550 5.631 0.587 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.223 6.566 1.247 1.00 0.60 H new ATOM 239 N THR A 17 -6.810 6.579 -1.006 1.00 0.46 N ATOM 240 CA THR A 17 -6.314 6.986 -2.308 1.00 0.47 C ATOM 241 C THR A 17 -5.891 5.769 -3.123 1.00 0.50 C ATOM 242 O THR A 17 -5.227 4.867 -2.618 1.00 0.57 O ATOM 243 CB THR A 17 -5.129 7.983 -2.208 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.665 8.336 -3.522 1.00 0.56 O ATOM 245 CG2 THR A 17 -3.968 7.405 -1.405 1.00 0.47 C ATOM 0 H THR A 17 -6.124 6.630 -0.253 1.00 0.46 H new ATOM 0 HA THR A 17 -7.135 7.498 -2.809 1.00 0.47 H new ATOM 0 HB THR A 17 -5.495 8.870 -1.691 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.743 8.025 -3.638 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.159 8.134 -1.359 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.305 7.172 -0.395 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.610 6.495 -1.887 1.00 0.47 H new ATOM 253 N LYS A 18 -6.310 5.744 -4.379 1.00 0.58 N ATOM 254 CA LYS A 18 -5.888 4.708 -5.303 1.00 0.69 C ATOM 255 C LYS A 18 -4.724 5.252 -6.133 1.00 0.64 C ATOM 256 O LYS A 18 -4.149 4.565 -6.970 1.00 0.71 O ATOM 257 CB LYS A 18 -7.077 4.288 -6.191 1.00 0.91 C ATOM 258 CG LYS A 18 -6.900 2.958 -6.919 1.00 1.70 C ATOM 259 CD LYS A 18 -6.263 3.131 -8.288 1.00 2.32 C ATOM 260 CE LYS A 18 -6.082 1.798 -8.995 1.00 3.29 C ATOM 261 NZ LYS A 18 -5.405 1.958 -10.310 1.00 3.98 N ATOM 0 H LYS A 18 -6.945 6.434 -4.781 1.00 0.58 H new ATOM 0 HA LYS A 18 -5.553 3.820 -4.767 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.971 4.229 -5.571 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.253 5.069 -6.930 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -6.282 2.295 -6.314 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.871 2.475 -7.031 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -6.885 3.786 -8.899 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -5.295 3.620 -8.180 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -5.497 1.128 -8.364 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -7.055 1.329 -9.142 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -5.300 1.027 -10.762 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -5.975 2.577 -10.921 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -4.466 2.382 -10.168 1.00 3.98 H new ATOM 275 N THR A 19 -4.363 6.498 -5.867 1.00 0.62 N ATOM 276 CA THR A 19 -3.298 7.148 -6.604 1.00 0.69 C ATOM 277 C THR A 19 -1.988 7.047 -5.839 1.00 0.60 C ATOM 278 O THR A 19 -1.819 7.699 -4.808 1.00 0.89 O ATOM 279 CB THR A 19 -3.626 8.631 -6.847 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.945 8.753 -7.392 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.618 9.263 -7.796 1.00 1.50 C ATOM 0 H THR A 19 -4.794 7.077 -5.146 1.00 0.62 H new ATOM 0 HA THR A 19 -3.201 6.643 -7.565 1.00 0.69 H new ATOM 0 HB THR A 19 -3.575 9.154 -5.892 1.00 0.84 H new ATOM 0 HG1 THR A 19 -5.150 9.699 -7.543 1.00 1.60 H new ATOM 0 HG21 THR A 19 -2.872 10.311 -7.951 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.619 9.192 -7.366 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.640 8.739 -8.752 1.00 1.50 H new ATOM 289 N CYS A 20 -1.079 6.207 -6.325 1.00 0.60 N ATOM 290 CA CYS A 20 0.250 6.105 -5.738 1.00 0.62 C ATOM 291 C CYS A 20 0.952 7.454 -5.809 1.00 0.52 C ATOM 292 O CYS A 20 1.245 7.943 -6.902 1.00 0.65 O ATOM 293 CB CYS A 20 1.092 5.053 -6.465 1.00 0.87 C ATOM 294 SG CYS A 20 0.405 3.370 -6.410 1.00 0.91 S ATOM 0 H CYS A 20 -1.239 5.590 -7.121 1.00 0.60 H new ATOM 0 HA CYS A 20 0.139 5.802 -4.697 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.204 5.352 -7.507 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.090 5.039 -6.028 1.00 0.87 H new ATOM 299 N PRO A 21 1.205 8.079 -4.649 1.00 0.45 N ATOM 300 CA PRO A 21 1.861 9.381 -4.580 1.00 0.56 C ATOM 301 C PRO A 21 3.138 9.427 -5.405 1.00 0.71 C ATOM 302 O PRO A 21 4.117 8.732 -5.099 1.00 0.82 O ATOM 303 CB PRO A 21 2.181 9.543 -3.093 1.00 0.62 C ATOM 304 CG PRO A 21 1.159 8.720 -2.394 1.00 0.51 C ATOM 305 CD PRO A 21 0.857 7.564 -3.311 1.00 0.49 C ATOM 0 HA PRO A 21 1.231 10.175 -4.982 1.00 0.56 H new ATOM 0 HB2 PRO A 21 3.190 9.199 -2.865 1.00 0.62 H new ATOM 0 HB3 PRO A 21 2.124 10.588 -2.787 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.533 8.368 -1.433 1.00 0.51 H new ATOM 0 HG3 PRO A 21 0.260 9.303 -2.192 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.447 6.684 -3.054 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.192 7.272 -3.255 1.00 0.49 H new ATOM 313 N SER A 22 3.129 10.244 -6.452 1.00 0.99 N ATOM 314 CA SER A 22 4.304 10.436 -7.288 1.00 1.26 C ATOM 315 C SER A 22 5.296 11.353 -6.575 1.00 1.32 C ATOM 316 O SER A 22 5.814 12.318 -7.137 1.00 1.83 O ATOM 317 CB SER A 22 3.887 11.016 -8.641 1.00 1.68 C ATOM 318 OG SER A 22 2.866 10.221 -9.230 1.00 2.07 O ATOM 0 H SER A 22 2.315 10.786 -6.742 1.00 0.99 H new ATOM 0 HA SER A 22 4.791 9.477 -7.466 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.531 12.038 -8.511 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.750 11.061 -9.306 1.00 1.68 H new ATOM 0 HG SER A 22 2.609 10.606 -10.094 1.00 2.07 H new ATOM 324 N ASN A 23 5.531 11.026 -5.315 1.00 1.04 N ATOM 325 CA ASN A 23 6.396 11.791 -4.442 1.00 1.20 C ATOM 326 C ASN A 23 7.637 10.970 -4.135 1.00 1.07 C ATOM 327 O ASN A 23 8.764 11.392 -4.385 1.00 1.27 O ATOM 328 CB ASN A 23 5.643 12.102 -3.143 1.00 1.39 C ATOM 329 CG ASN A 23 6.343 13.113 -2.252 1.00 1.32 C ATOM 330 OD1 ASN A 23 7.551 13.332 -2.350 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.587 13.702 -1.341 1.00 1.61 N ATOM 0 H ASN A 23 5.118 10.208 -4.866 1.00 1.04 H new ATOM 0 HA ASN A 23 6.689 12.724 -4.923 1.00 1.20 H new ATOM 0 HB2 ASN A 23 4.650 12.477 -3.391 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.503 11.176 -2.585 1.00 1.39 H new ATOM 0 HD21 ASN A 23 6.001 14.365 -0.686 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.590 13.493 -1.293 1.00 1.61 H new ATOM 338 N ARG A 24 7.398 9.777 -3.604 1.00 0.95 N ATOM 339 CA ARG A 24 8.468 8.849 -3.248 1.00 1.02 C ATOM 340 C ARG A 24 9.050 8.177 -4.491 1.00 1.13 C ATOM 341 O ARG A 24 10.260 8.201 -4.709 1.00 1.71 O ATOM 342 CB ARG A 24 7.956 7.779 -2.277 1.00 1.06 C ATOM 343 CG ARG A 24 8.028 8.154 -0.798 1.00 1.42 C ATOM 344 CD ARG A 24 7.202 9.384 -0.456 1.00 1.41 C ATOM 345 NE ARG A 24 7.987 10.618 -0.523 1.00 2.03 N ATOM 346 CZ ARG A 24 8.045 11.516 0.458 1.00 2.71 C ATOM 347 NH1 ARG A 24 7.386 11.312 1.590 1.00 3.19 N ATOM 348 NH2 ARG A 24 8.780 12.608 0.316 1.00 3.39 N ATOM 0 H ARG A 24 6.461 9.425 -3.408 1.00 0.95 H new ATOM 0 HA ARG A 24 9.255 9.425 -2.762 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.920 7.550 -2.527 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.531 6.866 -2.432 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.682 7.312 -0.198 1.00 1.42 H new ATOM 0 HG3 ARG A 24 9.068 8.334 -0.525 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.359 9.455 -1.143 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.788 9.274 0.546 1.00 1.41 H new ATOM 0 HE ARG A 24 8.522 10.801 -1.372 1.00 2.03 H new ATOM 0 HH11 ARG A 24 6.832 10.464 1.712 1.00 3.19 H new ATOM 0 HH12 ARG A 24 7.433 12.003 2.339 1.00 3.19 H new ATOM 0 HH21 ARG A 24 9.303 12.762 -0.546 1.00 3.39 H new ATOM 0 HH22 ARG A 24 8.823 13.295 1.069 1.00 3.39 H new ATOM 362 N GLY A 25 8.178 7.594 -5.306 1.00 0.93 N ATOM 363 CA GLY A 25 8.627 6.941 -6.523 1.00 1.10 C ATOM 364 C GLY A 25 8.058 5.543 -6.695 1.00 0.81 C ATOM 365 O GLY A 25 8.661 4.704 -7.369 1.00 0.78 O ATOM 0 H GLY A 25 7.171 7.561 -5.147 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.343 7.550 -7.381 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.716 6.885 -6.518 1.00 1.10 H new ATOM 369 N TYR A 26 6.903 5.288 -6.082 1.00 0.71 N ATOM 370 CA TYR A 26 6.227 3.999 -6.208 1.00 0.50 C ATOM 371 C TYR A 26 5.964 3.691 -7.673 1.00 0.49 C ATOM 372 O TYR A 26 5.446 4.533 -8.409 1.00 0.71 O ATOM 373 CB TYR A 26 4.903 4.009 -5.442 1.00 0.51 C ATOM 374 CG TYR A 26 5.027 4.458 -4.005 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.666 3.669 -3.059 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.500 5.676 -3.597 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.778 4.082 -1.746 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.609 6.096 -2.285 1.00 2.02 C ATOM 379 CZ TYR A 26 5.249 5.294 -1.363 1.00 2.61 C ATOM 380 OH TYR A 26 5.358 5.710 -0.057 1.00 3.45 O ATOM 0 H TYR A 26 6.415 5.961 -5.491 1.00 0.71 H new ATOM 0 HA TYR A 26 6.873 3.229 -5.785 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.202 4.665 -5.958 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.476 3.007 -5.463 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.082 2.717 -3.354 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.997 6.305 -4.316 1.00 1.20 H new ATOM 0 HE1 TYR A 26 6.279 3.456 -1.022 1.00 2.35 H new ATOM 0 HE2 TYR A 26 4.195 7.047 -1.983 1.00 2.02 H new ATOM 0 HH TYR A 26 4.933 6.587 0.044 1.00 3.45 H new ATOM 390 N THR A 27 6.314 2.488 -8.095 1.00 0.41 N ATOM 391 CA THR A 27 6.219 2.127 -9.500 1.00 0.53 C ATOM 392 C THR A 27 5.170 1.040 -9.725 1.00 0.45 C ATOM 393 O THR A 27 4.448 1.055 -10.721 1.00 0.67 O ATOM 394 CB THR A 27 7.587 1.662 -10.030 1.00 0.66 C ATOM 395 OG1 THR A 27 8.563 2.678 -9.773 1.00 1.18 O ATOM 396 CG2 THR A 27 7.532 1.375 -11.523 1.00 1.33 C ATOM 0 H THR A 27 6.665 1.747 -7.488 1.00 0.41 H new ATOM 0 HA THR A 27 5.909 3.015 -10.051 1.00 0.53 H new ATOM 0 HB THR A 27 7.860 0.740 -9.517 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.436 2.385 -10.108 1.00 1.18 H new ATOM 0 HG21 THR A 27 8.513 1.049 -11.867 1.00 1.33 H new ATOM 0 HG22 THR A 27 6.800 0.590 -11.716 1.00 1.33 H new ATOM 0 HG23 THR A 27 7.243 2.280 -12.057 1.00 1.33 H new ATOM 404 N GLY A 28 5.077 0.107 -8.794 1.00 0.29 N ATOM 405 CA GLY A 28 4.114 -0.959 -8.922 1.00 0.31 C ATOM 406 C GLY A 28 2.917 -0.733 -8.033 1.00 0.29 C ATOM 407 O GLY A 28 3.030 -0.098 -6.983 1.00 0.35 O ATOM 0 H GLY A 28 5.652 0.070 -7.952 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.789 -1.034 -9.960 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.584 -1.908 -8.666 1.00 0.31 H new ATOM 411 N SER A 29 1.770 -1.247 -8.438 1.00 0.31 N ATOM 412 CA SER A 29 0.553 -1.055 -7.677 1.00 0.34 C ATOM 413 C SER A 29 -0.341 -2.296 -7.713 1.00 0.37 C ATOM 414 O SER A 29 -0.510 -2.927 -8.755 1.00 0.52 O ATOM 415 CB SER A 29 -0.194 0.161 -8.218 1.00 0.43 C ATOM 416 OG SER A 29 -0.333 0.086 -9.627 1.00 0.96 O ATOM 0 H SER A 29 1.657 -1.799 -9.288 1.00 0.31 H new ATOM 0 HA SER A 29 0.822 -0.885 -6.635 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.179 0.223 -7.755 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.343 1.071 -7.950 1.00 0.43 H new ATOM 0 HG SER A 29 -0.816 0.875 -9.951 1.00 0.96 H new ATOM 422 N CYS A 30 -0.897 -2.636 -6.559 1.00 0.34 N ATOM 423 CA CYS A 30 -1.816 -3.760 -6.443 1.00 0.40 C ATOM 424 C CYS A 30 -3.135 -3.285 -5.848 1.00 0.37 C ATOM 425 O CYS A 30 -3.142 -2.565 -4.853 1.00 0.43 O ATOM 426 CB CYS A 30 -1.212 -4.849 -5.550 1.00 0.55 C ATOM 427 SG CYS A 30 0.430 -5.430 -6.080 1.00 1.01 S ATOM 0 H CYS A 30 -0.726 -2.144 -5.682 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.993 -4.174 -7.436 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.138 -4.467 -4.532 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.894 -5.699 -5.523 1.00 0.55 H new ATOM 432 N GLY A 31 -4.244 -3.679 -6.463 1.00 0.39 N ATOM 433 CA GLY A 31 -5.549 -3.279 -5.967 1.00 0.40 C ATOM 434 C GLY A 31 -5.855 -3.879 -4.608 1.00 0.40 C ATOM 435 O GLY A 31 -5.625 -5.070 -4.386 1.00 0.49 O ATOM 0 H GLY A 31 -4.264 -4.268 -7.296 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.593 -2.192 -5.900 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.316 -3.586 -6.678 1.00 0.40 H new ATOM 439 N TYR A 32 -6.361 -3.064 -3.693 1.00 0.38 N ATOM 440 CA TYR A 32 -6.660 -3.529 -2.348 1.00 0.42 C ATOM 441 C TYR A 32 -8.015 -3.004 -1.876 1.00 0.42 C ATOM 442 O TYR A 32 -8.632 -2.163 -2.536 1.00 0.41 O ATOM 443 CB TYR A 32 -5.551 -3.100 -1.383 1.00 0.47 C ATOM 444 CG TYR A 32 -4.897 -4.260 -0.666 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.898 -5.006 -1.278 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.286 -4.613 0.619 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.305 -6.072 -0.629 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.696 -5.676 1.276 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.708 -6.403 0.649 1.00 1.34 C ATOM 450 OH TYR A 32 -3.124 -7.468 1.298 1.00 1.75 O ATOM 0 H TYR A 32 -6.572 -2.080 -3.858 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.710 -4.618 -2.364 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.791 -2.549 -1.937 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.967 -2.414 -0.645 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.580 -4.749 -2.277 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.062 -4.048 1.113 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.530 -6.643 -1.119 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.008 -5.936 2.277 1.00 1.30 H new ATOM 0 HH TYR A 32 -3.520 -7.566 2.189 1.00 1.75 H new ATOM 460 N PHE A 33 -8.466 -3.507 -0.729 1.00 0.48 N ATOM 461 CA PHE A 33 -9.784 -3.180 -0.185 1.00 0.54 C ATOM 462 C PHE A 33 -9.920 -1.685 0.089 1.00 0.56 C ATOM 463 O PHE A 33 -9.500 -1.202 1.139 1.00 1.24 O ATOM 464 CB PHE A 33 -10.028 -3.955 1.113 1.00 0.64 C ATOM 465 CG PHE A 33 -9.871 -5.444 0.977 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.924 -6.224 0.525 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.671 -6.060 1.291 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.783 -7.590 0.392 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.524 -7.428 1.161 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.577 -8.197 0.741 1.00 1.96 C ATOM 0 H PHE A 33 -7.929 -4.153 -0.150 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.526 -3.465 -0.931 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.336 -3.595 1.874 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.035 -3.738 1.470 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.865 -5.757 0.274 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.841 -5.465 1.641 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.603 -8.186 0.019 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.576 -7.892 1.391 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.473 -9.270 0.680 1.00 1.96 H new ATOM 480 N LEU A 34 -10.513 -0.968 -0.865 1.00 0.56 N ATOM 481 CA LEU A 34 -10.703 0.480 -0.758 1.00 0.53 C ATOM 482 C LEU A 34 -9.360 1.196 -0.695 1.00 0.43 C ATOM 483 O LEU A 34 -9.239 2.274 -0.107 1.00 0.49 O ATOM 484 CB LEU A 34 -11.552 0.851 0.471 1.00 0.63 C ATOM 485 CG LEU A 34 -13.061 0.594 0.359 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.368 -0.894 0.283 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.784 1.222 1.540 1.00 1.57 C ATOM 0 H LEU A 34 -10.874 -1.371 -1.730 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.238 0.803 -1.651 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.173 0.295 1.329 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.400 1.909 0.685 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.414 1.053 -0.564 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.445 -1.040 0.204 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.879 -1.322 -0.592 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.000 -1.388 1.182 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.854 1.035 1.453 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.414 0.785 2.467 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.603 2.297 1.548 1.00 1.57 H new ATOM 499 N GLY A 35 -8.352 0.596 -1.306 1.00 0.34 N ATOM 500 CA GLY A 35 -7.036 1.186 -1.291 1.00 0.34 C ATOM 501 C GLY A 35 -6.134 0.586 -2.340 1.00 0.28 C ATOM 502 O GLY A 35 -6.562 -0.254 -3.136 1.00 0.33 O ATOM 0 H GLY A 35 -8.423 -0.287 -1.811 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.119 2.260 -1.456 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.588 1.048 -0.307 1.00 0.34 H new ATOM 506 N ILE A 36 -4.886 1.010 -2.348 1.00 0.24 N ATOM 507 CA ILE A 36 -3.930 0.509 -3.314 1.00 0.23 C ATOM 508 C ILE A 36 -2.590 0.207 -2.647 1.00 0.22 C ATOM 509 O ILE A 36 -2.114 0.962 -1.796 1.00 0.26 O ATOM 510 CB ILE A 36 -3.745 1.501 -4.484 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.873 0.888 -5.582 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.146 2.812 -3.991 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.788 1.740 -6.827 1.00 0.37 C ATOM 0 H ILE A 36 -4.511 1.700 -1.697 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.327 -0.421 -3.722 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.727 1.713 -4.907 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.868 0.728 -5.191 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.271 -0.091 -5.847 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.025 3.495 -4.831 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -3.810 3.260 -3.252 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.174 2.620 -3.536 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.155 1.246 -7.564 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.786 1.879 -7.242 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.362 2.711 -6.575 1.00 0.37 H new ATOM 525 N CYS A 37 -2.011 -0.920 -3.013 1.00 0.24 N ATOM 526 CA CYS A 37 -0.718 -1.324 -2.498 1.00 0.27 C ATOM 527 C CYS A 37 0.373 -0.850 -3.448 1.00 0.24 C ATOM 528 O CYS A 37 0.604 -1.459 -4.493 1.00 0.33 O ATOM 529 CB CYS A 37 -0.674 -2.849 -2.346 1.00 0.37 C ATOM 530 SG CYS A 37 0.770 -3.475 -1.432 1.00 1.11 S ATOM 0 H CYS A 37 -2.422 -1.579 -3.674 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.555 -0.874 -1.519 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.580 -3.177 -1.837 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.684 -3.301 -3.338 1.00 0.37 H new ATOM 535 N CYS A 38 1.015 0.253 -3.104 1.00 0.23 N ATOM 536 CA CYS A 38 2.026 0.843 -3.967 1.00 0.25 C ATOM 537 C CYS A 38 3.421 0.425 -3.523 1.00 0.20 C ATOM 538 O CYS A 38 3.841 0.710 -2.400 1.00 0.21 O ATOM 539 CB CYS A 38 1.904 2.366 -3.961 1.00 0.35 C ATOM 540 SG CYS A 38 0.251 2.977 -4.426 1.00 1.14 S ATOM 0 H CYS A 38 0.855 0.759 -2.233 1.00 0.23 H new ATOM 0 HA CYS A 38 1.865 0.481 -4.983 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.151 2.736 -2.966 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.641 2.782 -4.648 1.00 0.35 H new ATOM 545 N TYR A 39 4.134 -0.248 -4.408 1.00 0.21 N ATOM 546 CA TYR A 39 5.477 -0.716 -4.112 1.00 0.21 C ATOM 547 C TYR A 39 6.472 -0.156 -5.126 1.00 0.25 C ATOM 548 O TYR A 39 6.080 0.295 -6.207 1.00 0.29 O ATOM 549 CB TYR A 39 5.517 -2.252 -4.102 1.00 0.24 C ATOM 550 CG TYR A 39 5.083 -2.910 -5.396 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.998 -3.171 -6.411 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.760 -3.284 -5.596 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.605 -3.784 -7.587 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.361 -3.896 -6.767 1.00 0.41 C ATOM 555 CZ TYR A 39 4.285 -4.145 -7.759 1.00 0.46 C ATOM 556 OH TYR A 39 3.887 -4.753 -8.929 1.00 0.57 O ATOM 0 H TYR A 39 3.803 -0.484 -5.344 1.00 0.21 H new ATOM 0 HA TYR A 39 5.761 -0.359 -3.122 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.533 -2.573 -3.871 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.878 -2.612 -3.296 1.00 0.24 H new ATOM 0 HD1 TYR A 39 7.032 -2.890 -6.278 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.031 -3.093 -4.822 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.327 -3.979 -8.366 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.328 -4.179 -6.906 1.00 0.41 H new ATOM 0 HH TYR A 39 2.926 -4.943 -8.889 1.00 0.57 H new ATOM 566 N PRO A 40 7.770 -0.150 -4.798 1.00 0.28 N ATOM 567 CA PRO A 40 8.295 -0.585 -3.499 1.00 0.27 C ATOM 568 C PRO A 40 8.120 0.483 -2.428 1.00 0.31 C ATOM 569 O PRO A 40 7.984 1.662 -2.740 1.00 0.48 O ATOM 570 CB PRO A 40 9.793 -0.810 -3.768 1.00 0.45 C ATOM 571 CG PRO A 40 9.998 -0.573 -5.231 1.00 0.46 C ATOM 572 CD PRO A 40 8.844 0.271 -5.692 1.00 0.36 C ATOM 0 HA PRO A 40 7.775 -1.469 -3.129 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.401 -0.127 -3.175 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.090 -1.822 -3.493 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.946 -0.067 -5.413 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.031 -1.516 -5.776 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.057 1.336 -5.598 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.598 0.086 -6.738 1.00 0.36 H new ATOM 580 N VAL A 41 8.096 0.063 -1.165 1.00 0.32 N ATOM 581 CA VAL A 41 8.071 1.010 -0.054 1.00 0.50 C ATOM 582 C VAL A 41 9.329 1.874 -0.056 1.00 0.62 C ATOM 583 O VAL A 41 10.403 1.417 0.335 1.00 0.74 O ATOM 584 CB VAL A 41 7.957 0.300 1.315 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.985 1.311 2.454 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.691 -0.533 1.390 1.00 1.13 C ATOM 0 H VAL A 41 8.093 -0.918 -0.887 1.00 0.32 H new ATOM 0 HA VAL A 41 7.188 1.633 -0.196 1.00 0.50 H new ATOM 0 HB VAL A 41 8.816 -0.364 1.417 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.903 0.788 3.407 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.922 1.867 2.424 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.149 2.003 2.347 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.634 -1.022 2.362 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.823 0.112 1.257 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.705 -1.288 0.604 1.00 1.13 H new ATOM 596 N ASP A 42 9.189 3.101 -0.536 1.00 0.94 N ATOM 597 CA ASP A 42 10.272 4.075 -0.504 1.00 1.29 C ATOM 598 C ASP A 42 10.377 4.699 0.875 1.00 1.78 C ATOM 599 O ASP A 42 11.263 4.293 1.651 1.00 2.52 O ATOM 600 CB ASP A 42 10.054 5.177 -1.544 1.00 2.07 C ATOM 601 CG ASP A 42 10.353 4.727 -2.953 1.00 2.59 C ATOM 602 OD1 ASP A 42 11.548 4.597 -3.295 1.00 3.08 O ATOM 603 OD2 ASP A 42 9.400 4.499 -3.726 1.00 2.92 O ATOM 604 OXT ASP A 42 9.553 5.583 1.189 1.00 2.26 O ATOM 0 H ASP A 42 8.327 3.449 -0.956 1.00 0.94 H new ATOM 0 HA ASP A 42 11.198 3.550 -0.739 1.00 1.29 H new ATOM 0 HB2 ASP A 42 9.021 5.520 -1.490 1.00 2.07 H new ATOM 0 HB3 ASP A 42 10.687 6.030 -1.299 1.00 2.07 H new TER 609 ASP A 42