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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -133:sc= -0.0244 (180deg=-0.315) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -39:sc=-0.00167 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.336 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= -0.0242 (180deg=-0.196) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 95:sc= 1.28 USER MOD Single : A 23 ASN : amide:sc= -0.92 K(o=-0.92,f=-4.5!) USER MOD Single : A 26 TYR OH : rot -107:sc= 0.0196 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.619 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 2.074 -1.160 10.492 1.00 2.96 N ATOM 2 CA GLY A 1 0.980 -0.232 10.114 1.00 2.38 C ATOM 3 C GLY A 1 0.331 -0.633 8.808 1.00 1.73 C ATOM 4 O GLY A 1 -0.111 -1.773 8.653 1.00 2.00 O ATOM 0 H1 GLY A 1 2.494 -0.853 11.392 1.00 2.96 H new ATOM 0 H2 GLY A 1 1.692 -2.122 10.599 1.00 2.96 H new ATOM 0 H3 GLY A 1 2.803 -1.157 9.751 1.00 2.96 H new ATOM 0 HA2 GLY A 1 0.229 -0.215 10.903 1.00 2.38 H new ATOM 0 HA3 GLY A 1 1.375 0.780 10.028 1.00 2.38 H new ATOM 10 N THR A 2 0.278 0.292 7.862 1.00 1.13 N ATOM 11 CA THR A 2 -0.276 0.013 6.548 1.00 0.62 C ATOM 12 C THR A 2 0.783 -0.619 5.648 1.00 0.47 C ATOM 13 O THR A 2 1.121 -0.094 4.587 1.00 0.51 O ATOM 14 CB THR A 2 -0.833 1.298 5.900 1.00 0.67 C ATOM 15 OG1 THR A 2 0.109 2.372 6.043 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.159 1.695 6.535 1.00 1.00 C ATOM 0 H THR A 2 0.614 1.247 7.982 1.00 1.13 H new ATOM 0 HA THR A 2 -1.099 -0.691 6.669 1.00 0.62 H new ATOM 0 HB THR A 2 -0.998 1.099 4.841 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.253 3.182 5.627 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.532 2.603 6.062 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.883 0.892 6.398 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.013 1.875 7.600 1.00 1.00 H new ATOM 24 N THR A 3 1.300 -1.754 6.090 1.00 0.58 N ATOM 25 CA THR A 3 2.366 -2.448 5.390 1.00 0.55 C ATOM 26 C THR A 3 1.809 -3.665 4.655 1.00 0.43 C ATOM 27 O THR A 3 1.180 -4.532 5.268 1.00 0.53 O ATOM 28 CB THR A 3 3.442 -2.895 6.395 1.00 0.70 C ATOM 29 OG1 THR A 3 3.662 -1.848 7.351 1.00 1.12 O ATOM 30 CG2 THR A 3 4.747 -3.223 5.692 1.00 0.98 C ATOM 0 H THR A 3 0.992 -2.219 6.944 1.00 0.58 H new ATOM 0 HA THR A 3 2.811 -1.770 4.662 1.00 0.55 H new ATOM 0 HB THR A 3 3.091 -3.796 6.899 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.346 -2.130 7.994 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.488 -3.536 6.428 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.583 -4.029 4.977 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.109 -2.340 5.166 1.00 0.98 H new ATOM 38 N CYS A 4 2.032 -3.730 3.350 1.00 0.39 N ATOM 39 CA CYS A 4 1.468 -4.798 2.534 1.00 0.45 C ATOM 40 C CYS A 4 2.502 -5.360 1.565 1.00 0.38 C ATOM 41 O CYS A 4 3.510 -4.724 1.283 1.00 0.51 O ATOM 42 CB CYS A 4 0.252 -4.274 1.764 1.00 0.73 C ATOM 43 SG CYS A 4 0.561 -2.724 0.854 1.00 1.01 S ATOM 0 H CYS A 4 2.599 -3.057 2.833 1.00 0.39 H new ATOM 0 HA CYS A 4 1.157 -5.606 3.196 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.075 -5.038 1.059 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.568 -4.115 2.465 1.00 0.73 H new ATOM 48 N TYR A 5 2.257 -6.567 1.076 1.00 0.47 N ATOM 49 CA TYR A 5 3.121 -7.176 0.074 1.00 0.50 C ATOM 50 C TYR A 5 2.325 -7.459 -1.187 1.00 0.61 C ATOM 51 O TYR A 5 1.147 -7.806 -1.117 1.00 0.85 O ATOM 52 CB TYR A 5 3.721 -8.493 0.577 1.00 0.58 C ATOM 53 CG TYR A 5 4.730 -8.354 1.695 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.321 -8.298 3.020 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.093 -8.306 1.425 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.239 -8.190 4.047 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.019 -8.204 2.448 1.00 0.66 C ATOM 58 CZ TYR A 5 6.587 -8.145 3.758 1.00 0.70 C ATOM 59 OH TYR A 5 7.504 -8.058 4.783 1.00 0.81 O ATOM 0 H TYR A 5 1.465 -7.145 1.357 1.00 0.47 H new ATOM 0 HA TYR A 5 3.930 -6.476 -0.133 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.910 -9.136 0.919 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.199 -9.000 -0.261 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.267 -8.340 3.252 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.434 -8.349 0.401 1.00 0.59 H new ATOM 0 HE1 TYR A 5 4.902 -8.141 5.072 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.075 -8.171 2.223 1.00 0.66 H new ATOM 0 HH TYR A 5 8.410 -8.037 4.410 1.00 0.81 H new ATOM 69 N CYS A 6 2.959 -7.298 -2.331 1.00 0.51 N ATOM 70 CA CYS A 6 2.370 -7.728 -3.585 1.00 0.62 C ATOM 71 C CYS A 6 3.286 -8.760 -4.216 1.00 0.70 C ATOM 72 O CYS A 6 4.336 -8.416 -4.774 1.00 0.69 O ATOM 73 CB CYS A 6 2.147 -6.552 -4.540 1.00 0.61 C ATOM 74 SG CYS A 6 1.100 -6.964 -5.978 1.00 1.20 S ATOM 0 H CYS A 6 3.882 -6.873 -2.419 1.00 0.51 H new ATOM 0 HA CYS A 6 1.391 -8.164 -3.387 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.687 -5.731 -3.990 1.00 0.61 H new ATOM 0 HB3 CYS A 6 3.114 -6.196 -4.896 1.00 0.61 H new ATOM 79 N GLY A 7 2.909 -10.023 -4.083 1.00 0.85 N ATOM 80 CA GLY A 7 3.748 -11.106 -4.547 1.00 0.97 C ATOM 81 C GLY A 7 5.009 -11.238 -3.718 1.00 0.93 C ATOM 82 O GLY A 7 5.026 -11.922 -2.696 1.00 1.01 O ATOM 0 H GLY A 7 2.030 -10.318 -3.658 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.189 -12.041 -4.509 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.015 -10.937 -5.590 1.00 0.97 H new ATOM 86 N LYS A 8 6.060 -10.564 -4.154 1.00 0.91 N ATOM 87 CA LYS A 8 7.339 -10.614 -3.473 1.00 0.94 C ATOM 88 C LYS A 8 7.786 -9.219 -3.067 1.00 0.79 C ATOM 89 O LYS A 8 8.748 -9.057 -2.313 1.00 0.86 O ATOM 90 CB LYS A 8 8.386 -11.247 -4.394 1.00 1.16 C ATOM 91 CG LYS A 8 8.598 -10.456 -5.676 1.00 1.65 C ATOM 92 CD LYS A 8 9.534 -11.160 -6.639 1.00 2.18 C ATOM 93 CE LYS A 8 9.680 -10.380 -7.937 1.00 3.07 C ATOM 94 NZ LYS A 8 8.381 -10.232 -8.648 1.00 3.65 N ATOM 0 H LYS A 8 6.050 -9.971 -4.984 1.00 0.91 H new ATOM 0 HA LYS A 8 7.232 -11.218 -2.572 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.333 -11.326 -3.860 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.077 -12.261 -4.645 1.00 1.16 H new ATOM 0 HG2 LYS A 8 7.636 -10.292 -6.162 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.003 -9.474 -5.432 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.512 -11.283 -6.174 1.00 2.18 H new ATOM 0 HD3 LYS A 8 9.155 -12.159 -6.853 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.090 -9.393 -7.723 1.00 3.07 H new ATOM 0 HE3 LYS A 8 10.393 -10.888 -8.587 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 8.507 -10.466 -9.653 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 7.680 -10.875 -8.228 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 8.047 -9.251 -8.560 1.00 3.65 H new ATOM 108 N THR A 9 7.080 -8.214 -3.561 1.00 0.66 N ATOM 109 CA THR A 9 7.485 -6.839 -3.349 1.00 0.55 C ATOM 110 C THR A 9 6.759 -6.232 -2.154 1.00 0.42 C ATOM 111 O THR A 9 5.532 -6.309 -2.054 1.00 0.42 O ATOM 112 CB THR A 9 7.212 -5.988 -4.601 1.00 0.55 C ATOM 113 OG1 THR A 9 7.522 -6.744 -5.780 1.00 0.72 O ATOM 114 CG2 THR A 9 8.048 -4.716 -4.579 1.00 0.50 C ATOM 0 H THR A 9 6.227 -8.327 -4.109 1.00 0.66 H new ATOM 0 HA THR A 9 8.556 -6.842 -3.147 1.00 0.55 H new ATOM 0 HB THR A 9 6.157 -5.714 -4.608 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.345 -6.198 -6.574 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.840 -4.128 -5.473 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.797 -4.131 -3.694 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.106 -4.976 -4.554 1.00 0.50 H new ATOM 122 N ILE A 10 7.525 -5.649 -1.245 1.00 0.39 N ATOM 123 CA ILE A 10 6.961 -4.978 -0.086 1.00 0.32 C ATOM 124 C ILE A 10 6.522 -3.564 -0.463 1.00 0.24 C ATOM 125 O ILE A 10 7.258 -2.831 -1.123 1.00 0.31 O ATOM 126 CB ILE A 10 7.975 -4.940 1.086 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.434 -4.130 2.268 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.318 -4.387 0.629 1.00 0.56 C ATOM 129 CD1 ILE A 10 6.225 -4.752 2.931 1.00 1.06 C ATOM 0 H ILE A 10 8.544 -5.628 -1.289 1.00 0.39 H new ATOM 0 HA ILE A 10 6.089 -5.542 0.247 1.00 0.32 H new ATOM 0 HB ILE A 10 8.123 -5.966 1.422 1.00 0.46 H new ATOM 0 HG12 ILE A 10 8.224 -4.015 3.010 1.00 0.64 H new ATOM 0 HG13 ILE A 10 7.173 -3.130 1.922 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.010 -4.371 1.471 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.722 -5.019 -0.162 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.184 -3.374 0.250 1.00 0.56 H new ATOM 0 HD11 ILE A 10 5.899 -4.122 3.759 1.00 1.06 H new ATOM 0 HD12 ILE A 10 5.418 -4.842 2.204 1.00 1.06 H new ATOM 0 HD13 ILE A 10 6.486 -5.741 3.309 1.00 1.06 H new ATOM 141 N GLY A 11 5.312 -3.199 -0.065 1.00 0.22 N ATOM 142 CA GLY A 11 4.774 -1.900 -0.403 1.00 0.32 C ATOM 143 C GLY A 11 3.974 -1.285 0.733 1.00 0.28 C ATOM 144 O GLY A 11 3.833 -1.882 1.806 1.00 0.36 O ATOM 0 H GLY A 11 4.690 -3.786 0.491 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.592 -1.231 -0.671 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.137 -1.992 -1.283 1.00 0.32 H new ATOM 148 N ILE A 12 3.454 -0.091 0.496 1.00 0.25 N ATOM 149 CA ILE A 12 2.681 0.623 1.499 1.00 0.25 C ATOM 150 C ILE A 12 1.219 0.701 1.065 1.00 0.22 C ATOM 151 O ILE A 12 0.911 0.932 -0.108 1.00 0.22 O ATOM 152 CB ILE A 12 3.277 2.035 1.764 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.603 2.733 2.965 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.189 2.900 0.515 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.333 3.499 2.636 1.00 0.29 C ATOM 0 H ILE A 12 3.555 0.407 -0.389 1.00 0.25 H new ATOM 0 HA ILE A 12 2.731 0.075 2.440 1.00 0.25 H new ATOM 0 HB ILE A 12 4.328 1.900 2.019 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.370 1.981 3.719 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.319 3.422 3.413 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.611 3.883 0.723 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.747 2.429 -0.294 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.145 3.009 0.220 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.936 3.953 3.544 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.557 4.279 1.909 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.594 2.815 2.219 1.00 0.29 H new ATOM 167 N TYR A 13 0.327 0.483 2.014 1.00 0.24 N ATOM 168 CA TYR A 13 -1.095 0.393 1.732 1.00 0.23 C ATOM 169 C TYR A 13 -1.768 1.760 1.816 1.00 0.21 C ATOM 170 O TYR A 13 -2.060 2.259 2.906 1.00 0.26 O ATOM 171 CB TYR A 13 -1.749 -0.580 2.716 1.00 0.28 C ATOM 172 CG TYR A 13 -3.192 -0.910 2.401 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.717 -0.690 1.135 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.023 -1.452 3.371 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.028 -0.999 0.846 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.337 -1.771 3.084 1.00 0.61 C ATOM 177 CZ TYR A 13 -5.833 -1.541 1.820 1.00 0.64 C ATOM 178 OH TYR A 13 -7.135 -1.869 1.520 1.00 0.80 O ATOM 0 H TYR A 13 0.566 0.364 2.998 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.221 0.025 0.714 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.172 -1.505 2.732 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.696 -0.155 3.718 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.088 -0.270 0.364 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.638 -1.627 4.365 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.422 -0.816 -0.143 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.971 -2.198 3.847 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.517 -1.185 0.932 1.00 0.80 H new ATOM 188 N TRP A 14 -2.010 2.357 0.659 1.00 0.20 N ATOM 189 CA TRP A 14 -2.771 3.592 0.576 1.00 0.20 C ATOM 190 C TRP A 14 -4.261 3.271 0.589 1.00 0.21 C ATOM 191 O TRP A 14 -4.894 3.156 -0.462 1.00 0.27 O ATOM 192 CB TRP A 14 -2.419 4.375 -0.695 1.00 0.23 C ATOM 193 CG TRP A 14 -1.017 4.904 -0.719 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.110 4.221 -1.066 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.599 6.238 -0.405 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.207 5.045 -0.973 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.797 6.287 -0.569 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.269 7.393 0.007 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.535 7.445 -0.340 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.537 8.542 0.232 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.853 8.562 0.058 1.00 0.47 C ATOM 0 H TRP A 14 -1.687 2.002 -0.241 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.518 4.212 1.436 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.567 3.728 -1.560 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.113 5.209 -0.799 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.138 3.185 -1.369 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.170 4.775 -1.173 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.340 7.387 0.147 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.607 7.461 -0.472 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -1.045 9.441 0.548 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.397 9.477 0.242 1.00 0.47 H new ATOM 212 N PHE A 15 -4.808 3.088 1.779 1.00 0.32 N ATOM 213 CA PHE A 15 -6.225 2.793 1.924 1.00 0.38 C ATOM 214 C PHE A 15 -7.057 4.042 1.652 1.00 0.41 C ATOM 215 O PHE A 15 -7.228 4.893 2.525 1.00 0.57 O ATOM 216 CB PHE A 15 -6.513 2.242 3.327 1.00 0.46 C ATOM 217 CG PHE A 15 -7.963 1.919 3.563 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.583 0.894 2.868 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.705 2.642 4.482 1.00 0.62 C ATOM 220 CE1 PHE A 15 -9.915 0.596 3.083 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.037 2.349 4.702 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.643 1.325 4.001 1.00 0.75 C ATOM 0 H PHE A 15 -4.294 3.138 2.658 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.502 2.032 1.194 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -5.919 1.341 3.483 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.187 2.971 4.068 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.018 0.320 2.149 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.237 3.444 5.033 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.385 -0.206 2.534 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.604 2.920 5.422 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.685 1.095 4.171 1.00 0.75 H new ATOM 232 N GLY A 16 -7.548 4.150 0.427 1.00 0.50 N ATOM 233 CA GLY A 16 -8.348 5.290 0.039 1.00 0.60 C ATOM 234 C GLY A 16 -8.282 5.545 -1.451 1.00 0.65 C ATOM 235 O GLY A 16 -9.297 5.474 -2.145 1.00 1.07 O ATOM 0 H GLY A 16 -7.404 3.461 -0.311 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.384 5.123 0.333 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.003 6.175 0.574 1.00 0.60 H new ATOM 239 N THR A 17 -7.083 5.824 -1.943 1.00 0.46 N ATOM 240 CA THR A 17 -6.878 6.097 -3.356 1.00 0.47 C ATOM 241 C THR A 17 -6.646 4.800 -4.126 1.00 0.50 C ATOM 242 O THR A 17 -6.345 3.761 -3.534 1.00 0.57 O ATOM 243 CB THR A 17 -5.683 7.060 -3.572 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.468 7.290 -4.975 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.408 6.513 -2.945 1.00 0.47 C ATOM 0 H THR A 17 -6.234 5.867 -1.380 1.00 0.46 H new ATOM 0 HA THR A 17 -7.780 6.577 -3.735 1.00 0.47 H new ATOM 0 HB THR A 17 -5.931 8.003 -3.084 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.711 7.901 -5.094 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.590 7.213 -3.115 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.557 6.382 -1.873 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.163 5.552 -3.397 1.00 0.47 H new ATOM 253 N LYS A 18 -6.818 4.866 -5.439 1.00 0.58 N ATOM 254 CA LYS A 18 -6.553 3.735 -6.308 1.00 0.69 C ATOM 255 C LYS A 18 -5.362 4.063 -7.210 1.00 0.64 C ATOM 256 O LYS A 18 -5.076 3.357 -8.180 1.00 0.71 O ATOM 257 CB LYS A 18 -7.789 3.430 -7.162 1.00 0.91 C ATOM 258 CG LYS A 18 -7.758 2.074 -7.847 1.00 1.70 C ATOM 259 CD LYS A 18 -8.740 2.028 -9.006 1.00 2.32 C ATOM 260 CE LYS A 18 -8.883 0.624 -9.574 1.00 3.29 C ATOM 261 NZ LYS A 18 -7.564 -0.002 -9.857 1.00 3.98 N ATOM 0 H LYS A 18 -7.143 5.701 -5.926 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.321 2.858 -5.704 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.675 3.484 -6.530 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.891 4.205 -7.921 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -6.751 1.869 -8.210 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -8.002 1.293 -7.127 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.714 2.385 -8.671 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -8.406 2.705 -9.792 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -9.435 0.003 -8.869 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -9.470 0.663 -10.492 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -7.698 -0.834 -10.467 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -6.950 0.685 -10.339 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -7.120 -0.296 -8.963 1.00 3.98 H new ATOM 275 N THR A 19 -4.677 5.152 -6.891 1.00 0.62 N ATOM 276 CA THR A 19 -3.545 5.599 -7.683 1.00 0.69 C ATOM 277 C THR A 19 -2.332 5.843 -6.793 1.00 0.60 C ATOM 278 O THR A 19 -2.449 6.434 -5.722 1.00 0.89 O ATOM 279 CB THR A 19 -3.885 6.900 -8.435 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.192 6.806 -9.018 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.871 7.178 -9.530 1.00 1.50 C ATOM 0 H THR A 19 -4.888 5.742 -6.086 1.00 0.62 H new ATOM 0 HA THR A 19 -3.315 4.815 -8.405 1.00 0.69 H new ATOM 0 HB THR A 19 -3.859 7.718 -7.715 1.00 0.84 H new ATOM 0 HG1 THR A 19 -5.399 7.638 -9.492 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.135 8.102 -10.045 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.879 7.279 -9.090 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.870 6.353 -10.243 1.00 1.50 H new ATOM 289 N CYS A 20 -1.171 5.381 -7.234 1.00 0.60 N ATOM 290 CA CYS A 20 0.057 5.585 -6.481 1.00 0.62 C ATOM 291 C CYS A 20 0.615 6.981 -6.703 1.00 0.52 C ATOM 292 O CYS A 20 0.792 7.414 -7.841 1.00 0.65 O ATOM 293 CB CYS A 20 1.115 4.555 -6.875 1.00 0.87 C ATOM 294 SG CYS A 20 0.719 2.861 -6.355 1.00 0.91 S ATOM 0 H CYS A 20 -1.054 4.865 -8.106 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.190 5.465 -5.426 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.240 4.573 -7.958 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.071 4.845 -6.439 1.00 0.87 H new ATOM 299 N PRO A 21 0.886 7.706 -5.614 1.00 0.45 N ATOM 300 CA PRO A 21 1.585 8.982 -5.676 1.00 0.56 C ATOM 301 C PRO A 21 3.068 8.757 -5.950 1.00 0.71 C ATOM 302 O PRO A 21 3.899 8.815 -5.037 1.00 0.82 O ATOM 303 CB PRO A 21 1.374 9.595 -4.282 1.00 0.62 C ATOM 304 CG PRO A 21 0.431 8.685 -3.560 1.00 0.51 C ATOM 305 CD PRO A 21 0.518 7.350 -4.240 1.00 0.49 C ATOM 0 HA PRO A 21 1.217 9.629 -6.472 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.320 9.678 -3.747 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.961 10.601 -4.358 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.702 8.602 -2.508 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.587 9.073 -3.597 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.266 6.708 -3.775 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.431 6.814 -4.202 1.00 0.49 H new ATOM 313 N SER A 22 3.395 8.488 -7.209 1.00 0.99 N ATOM 314 CA SER A 22 4.744 8.101 -7.586 1.00 1.26 C ATOM 315 C SER A 22 5.665 9.317 -7.662 1.00 1.32 C ATOM 316 O SER A 22 6.174 9.674 -8.724 1.00 1.83 O ATOM 317 CB SER A 22 4.730 7.346 -8.922 1.00 1.68 C ATOM 318 OG SER A 22 6.016 6.843 -9.246 1.00 2.07 O ATOM 0 H SER A 22 2.738 8.532 -7.988 1.00 0.99 H new ATOM 0 HA SER A 22 5.134 7.436 -6.815 1.00 1.26 H new ATOM 0 HB2 SER A 22 4.018 6.522 -8.869 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.388 8.012 -9.714 1.00 1.68 H new ATOM 0 HG SER A 22 6.090 5.914 -8.942 1.00 2.07 H new ATOM 324 N ASN A 23 5.844 9.962 -6.524 1.00 1.04 N ATOM 325 CA ASN A 23 6.818 11.029 -6.389 1.00 1.20 C ATOM 326 C ASN A 23 7.832 10.665 -5.312 1.00 1.07 C ATOM 327 O ASN A 23 8.698 11.461 -4.962 1.00 1.27 O ATOM 328 CB ASN A 23 6.143 12.368 -6.068 1.00 1.39 C ATOM 329 CG ASN A 23 5.208 12.298 -4.877 1.00 1.32 C ATOM 330 OD1 ASN A 23 5.629 12.426 -3.729 1.00 1.83 O ATOM 331 ND2 ASN A 23 3.927 12.109 -5.146 1.00 1.61 N ATOM 0 H ASN A 23 5.321 9.762 -5.671 1.00 1.04 H new ATOM 0 HA ASN A 23 7.334 11.146 -7.342 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.911 13.117 -5.875 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.583 12.703 -6.941 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.248 12.065 -4.387 1.00 1.61 H new ATOM 0 HD22 ASN A 23 3.619 12.007 -6.113 1.00 1.61 H new ATOM 338 N ARG A 24 7.713 9.450 -4.782 1.00 0.95 N ATOM 339 CA ARG A 24 8.693 8.932 -3.844 1.00 1.02 C ATOM 340 C ARG A 24 9.551 7.886 -4.540 1.00 1.13 C ATOM 341 O ARG A 24 10.649 8.182 -5.016 1.00 1.71 O ATOM 342 CB ARG A 24 8.030 8.306 -2.611 1.00 1.06 C ATOM 343 CG ARG A 24 7.460 9.286 -1.597 1.00 1.42 C ATOM 344 CD ARG A 24 6.039 9.700 -1.936 1.00 1.41 C ATOM 345 NE ARG A 24 5.326 10.191 -0.755 1.00 2.03 N ATOM 346 CZ ARG A 24 4.184 10.872 -0.801 1.00 2.71 C ATOM 347 NH1 ARG A 24 3.643 11.185 -1.971 1.00 3.19 N ATOM 348 NH2 ARG A 24 3.597 11.250 0.326 1.00 3.39 N ATOM 0 H ARG A 24 6.946 8.810 -4.989 1.00 0.95 H new ATOM 0 HA ARG A 24 9.307 9.767 -3.506 1.00 1.02 H new ATOM 0 HB2 ARG A 24 7.226 7.651 -2.947 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.764 7.677 -2.107 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.478 8.832 -0.606 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.094 10.171 -1.554 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.058 10.477 -2.700 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.503 8.851 -2.359 1.00 1.41 H new ATOM 0 HE ARG A 24 5.731 9.999 0.161 1.00 2.03 H new ATOM 0 HH11 ARG A 24 4.103 10.904 -2.837 1.00 3.19 H new ATOM 0 HH12 ARG A 24 2.767 11.707 -2.005 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.021 11.019 1.224 1.00 3.39 H new ATOM 0 HH22 ARG A 24 2.721 11.772 0.295 1.00 3.39 H new ATOM 362 N GLY A 25 9.031 6.673 -4.620 1.00 0.93 N ATOM 363 CA GLY A 25 9.739 5.601 -5.289 1.00 1.10 C ATOM 364 C GLY A 25 8.827 4.472 -5.738 1.00 0.81 C ATOM 365 O GLY A 25 9.305 3.456 -6.249 1.00 0.78 O ATOM 0 H GLY A 25 8.126 6.409 -4.231 1.00 0.93 H new ATOM 0 HA2 GLY A 25 10.261 6.005 -6.156 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.499 5.201 -4.617 1.00 1.10 H new ATOM 369 N TYR A 26 7.517 4.638 -5.549 1.00 0.71 N ATOM 370 CA TYR A 26 6.549 3.630 -5.980 1.00 0.50 C ATOM 371 C TYR A 26 6.609 3.453 -7.492 1.00 0.49 C ATOM 372 O TYR A 26 6.504 4.428 -8.239 1.00 0.71 O ATOM 373 CB TYR A 26 5.117 4.028 -5.602 1.00 0.51 C ATOM 374 CG TYR A 26 4.955 4.558 -4.199 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.430 3.833 -3.117 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.330 5.774 -3.954 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.289 4.304 -1.827 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.186 6.253 -2.665 1.00 2.02 C ATOM 379 CZ TYR A 26 4.646 5.554 -1.622 1.00 2.61 C ATOM 380 OH TYR A 26 4.536 5.985 -0.317 1.00 3.45 O ATOM 0 H TYR A 26 7.104 5.457 -5.103 1.00 0.71 H new ATOM 0 HA TYR A 26 6.809 2.699 -5.476 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.769 4.786 -6.304 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.470 3.159 -5.724 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.918 2.885 -3.286 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.951 6.354 -4.783 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.661 3.733 -0.989 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.697 7.201 -2.499 1.00 2.02 H new ATOM 0 HH TYR A 26 3.604 5.906 -0.024 1.00 3.45 H new ATOM 390 N THR A 27 6.767 2.225 -7.942 1.00 0.41 N ATOM 391 CA THR A 27 6.814 1.947 -9.365 1.00 0.53 C ATOM 392 C THR A 27 5.621 1.102 -9.793 1.00 0.45 C ATOM 393 O THR A 27 5.025 1.334 -10.850 1.00 0.67 O ATOM 394 CB THR A 27 8.130 1.247 -9.751 1.00 0.66 C ATOM 395 OG1 THR A 27 8.500 0.298 -8.739 1.00 1.18 O ATOM 396 CG2 THR A 27 9.247 2.265 -9.939 1.00 1.33 C ATOM 0 H THR A 27 6.865 1.404 -7.345 1.00 0.41 H new ATOM 0 HA THR A 27 6.768 2.901 -9.889 1.00 0.53 H new ATOM 0 HB THR A 27 7.975 0.723 -10.694 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.337 -0.143 -8.994 1.00 1.18 H new ATOM 0 HG21 THR A 27 10.168 1.749 -10.211 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.974 2.962 -10.731 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.400 2.813 -9.009 1.00 1.33 H new ATOM 404 N GLY A 28 5.251 0.149 -8.950 1.00 0.29 N ATOM 405 CA GLY A 28 4.139 -0.723 -9.255 1.00 0.31 C ATOM 406 C GLY A 28 3.017 -0.589 -8.252 1.00 0.29 C ATOM 407 O GLY A 28 3.232 -0.147 -7.119 1.00 0.35 O ATOM 0 H GLY A 28 5.705 -0.035 -8.055 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.762 -0.494 -10.252 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.485 -1.757 -9.275 1.00 0.31 H new ATOM 411 N SER A 29 1.820 -0.969 -8.658 1.00 0.31 N ATOM 412 CA SER A 29 0.660 -0.869 -7.794 1.00 0.34 C ATOM 413 C SER A 29 -0.035 -2.218 -7.650 1.00 0.37 C ATOM 414 O SER A 29 0.021 -3.056 -8.548 1.00 0.52 O ATOM 415 CB SER A 29 -0.302 0.179 -8.349 1.00 0.43 C ATOM 416 OG SER A 29 -0.548 -0.028 -9.731 1.00 0.96 O ATOM 0 H SER A 29 1.626 -1.351 -9.584 1.00 0.31 H new ATOM 0 HA SER A 29 0.988 -0.562 -6.801 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.243 0.139 -7.800 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.114 1.175 -8.197 1.00 0.43 H new ATOM 0 HG SER A 29 -1.168 0.656 -10.059 1.00 0.96 H new ATOM 422 N CYS A 30 -0.661 -2.431 -6.505 1.00 0.34 N ATOM 423 CA CYS A 30 -1.356 -3.676 -6.232 1.00 0.40 C ATOM 424 C CYS A 30 -2.738 -3.385 -5.647 1.00 0.37 C ATOM 425 O CYS A 30 -2.850 -2.829 -4.554 1.00 0.43 O ATOM 426 CB CYS A 30 -0.528 -4.519 -5.260 1.00 0.55 C ATOM 427 SG CYS A 30 -0.751 -6.316 -5.443 1.00 1.01 S ATOM 0 H CYS A 30 -0.702 -1.752 -5.745 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.486 -4.232 -7.161 1.00 0.40 H new ATOM 0 HB2 CYS A 30 0.526 -4.280 -5.399 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -0.788 -4.235 -4.240 1.00 0.55 H new ATOM 432 N GLY A 31 -3.781 -3.744 -6.386 1.00 0.39 N ATOM 433 CA GLY A 31 -5.143 -3.457 -5.965 1.00 0.40 C ATOM 434 C GLY A 31 -5.511 -4.110 -4.644 1.00 0.40 C ATOM 435 O GLY A 31 -5.349 -5.320 -4.476 1.00 0.49 O ATOM 0 H GLY A 31 -3.708 -4.233 -7.278 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.270 -2.378 -5.877 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.834 -3.797 -6.736 1.00 0.40 H new ATOM 439 N TYR A 32 -6.006 -3.309 -3.708 1.00 0.38 N ATOM 440 CA TYR A 32 -6.391 -3.803 -2.394 1.00 0.42 C ATOM 441 C TYR A 32 -7.814 -3.367 -2.053 1.00 0.42 C ATOM 442 O TYR A 32 -8.426 -2.590 -2.788 1.00 0.41 O ATOM 443 CB TYR A 32 -5.408 -3.294 -1.343 1.00 0.47 C ATOM 444 CG TYR A 32 -4.552 -4.373 -0.719 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.515 -4.964 -1.428 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.779 -4.794 0.585 1.00 0.97 C ATOM 447 CE1 TYR A 32 -2.728 -5.945 -0.854 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.000 -5.773 1.165 1.00 1.30 C ATOM 449 CZ TYR A 32 -2.975 -6.348 0.443 1.00 1.34 C ATOM 450 OH TYR A 32 -2.197 -7.324 1.023 1.00 1.75 O ATOM 0 H TYR A 32 -6.150 -2.308 -3.838 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.364 -4.893 -2.404 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.757 -2.550 -1.801 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.966 -2.788 -0.555 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.320 -4.653 -2.444 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.580 -4.347 1.155 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -1.924 -6.394 -1.418 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -4.192 -6.088 2.180 1.00 1.30 H new ATOM 0 HH TYR A 32 -2.505 -7.487 1.939 1.00 1.75 H new ATOM 460 N PHE A 33 -8.322 -3.854 -0.925 1.00 0.48 N ATOM 461 CA PHE A 33 -9.719 -3.663 -0.543 1.00 0.54 C ATOM 462 C PHE A 33 -10.030 -2.194 -0.277 1.00 0.56 C ATOM 463 O PHE A 33 -9.816 -1.699 0.830 1.00 1.24 O ATOM 464 CB PHE A 33 -10.036 -4.491 0.702 1.00 0.64 C ATOM 465 CG PHE A 33 -9.578 -5.918 0.604 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.266 -6.829 -0.181 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.460 -6.350 1.301 1.00 1.38 C ATOM 468 CE1 PHE A 33 -9.847 -8.140 -0.274 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.036 -7.659 1.212 1.00 1.86 C ATOM 470 CZ PHE A 33 -8.730 -8.556 0.425 1.00 1.96 C ATOM 0 H PHE A 33 -7.778 -4.392 -0.250 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.341 -3.995 -1.374 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.566 -4.025 1.568 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.112 -4.474 0.876 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.141 -6.509 -0.727 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.915 -5.653 1.921 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -10.391 -8.840 -0.892 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.162 -7.982 1.758 1.00 1.86 H new ATOM 0 HZ PHE A 33 -8.400 -9.582 0.356 1.00 1.96 H new ATOM 480 N LEU A 34 -10.550 -1.517 -1.302 1.00 0.56 N ATOM 481 CA LEU A 34 -10.859 -0.089 -1.238 1.00 0.53 C ATOM 482 C LEU A 34 -9.583 0.727 -1.052 1.00 0.43 C ATOM 483 O LEU A 34 -9.605 1.830 -0.499 1.00 0.49 O ATOM 484 CB LEU A 34 -11.860 0.213 -0.110 1.00 0.63 C ATOM 485 CG LEU A 34 -13.228 -0.465 -0.247 1.00 0.92 C ATOM 486 CD1 LEU A 34 -14.097 -0.154 0.960 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.918 -0.027 -1.529 1.00 1.57 C ATOM 0 H LEU A 34 -10.769 -1.945 -2.202 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.321 0.197 -2.183 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.416 -0.091 0.838 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -12.011 1.291 -0.060 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.074 -1.543 -0.294 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -15.065 -0.643 0.847 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.609 -0.520 1.864 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.241 0.924 1.036 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.887 -0.520 -1.607 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.060 1.054 -1.515 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.302 -0.301 -2.386 1.00 1.57 H new ATOM 499 N GLY A 35 -8.471 0.180 -1.526 1.00 0.34 N ATOM 500 CA GLY A 35 -7.202 0.862 -1.409 1.00 0.34 C ATOM 501 C GLY A 35 -6.202 0.366 -2.423 1.00 0.28 C ATOM 502 O GLY A 35 -6.530 -0.467 -3.276 1.00 0.33 O ATOM 0 H GLY A 35 -8.428 -0.727 -1.991 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.352 1.934 -1.541 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.803 0.717 -0.405 1.00 0.34 H new ATOM 506 N ILE A 36 -4.982 0.865 -2.346 1.00 0.24 N ATOM 507 CA ILE A 36 -3.943 0.452 -3.267 1.00 0.23 C ATOM 508 C ILE A 36 -2.625 0.208 -2.531 1.00 0.22 C ATOM 509 O ILE A 36 -2.185 1.024 -1.725 1.00 0.26 O ATOM 510 CB ILE A 36 -3.751 1.494 -4.395 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.729 1.005 -5.421 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.334 2.847 -3.829 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.513 1.969 -6.564 1.00 0.37 C ATOM 0 H ILE A 36 -4.688 1.556 -1.656 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.259 -0.486 -3.723 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.710 1.618 -4.898 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.777 0.830 -4.919 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.059 0.047 -5.822 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.207 3.559 -4.645 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.104 3.209 -3.148 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.393 2.741 -3.289 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.776 1.557 -7.253 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.454 2.125 -7.091 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.153 2.921 -6.174 1.00 0.37 H new ATOM 525 N CYS A 37 -2.027 -0.939 -2.788 1.00 0.24 N ATOM 526 CA CYS A 37 -0.735 -1.277 -2.215 1.00 0.27 C ATOM 527 C CYS A 37 0.362 -0.870 -3.188 1.00 0.24 C ATOM 528 O CYS A 37 0.574 -1.527 -4.208 1.00 0.33 O ATOM 529 CB CYS A 37 -0.662 -2.781 -1.920 1.00 0.37 C ATOM 530 SG CYS A 37 0.859 -3.312 -1.068 1.00 1.11 S ATOM 0 H CYS A 37 -2.418 -1.659 -3.395 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.600 -0.741 -1.276 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.521 -3.061 -1.310 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.746 -3.327 -2.860 1.00 0.37 H new ATOM 535 N CYS A 38 1.028 0.232 -2.891 1.00 0.23 N ATOM 536 CA CYS A 38 2.054 0.763 -3.774 1.00 0.25 C ATOM 537 C CYS A 38 3.422 0.221 -3.403 1.00 0.20 C ATOM 538 O CYS A 38 3.865 0.359 -2.262 1.00 0.21 O ATOM 539 CB CYS A 38 2.056 2.286 -3.714 1.00 0.35 C ATOM 540 SG CYS A 38 0.522 3.032 -4.346 1.00 1.14 S ATOM 0 H CYS A 38 0.877 0.778 -2.043 1.00 0.23 H new ATOM 0 HA CYS A 38 1.829 0.447 -4.792 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.207 2.602 -2.682 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.900 2.664 -4.290 1.00 0.35 H new ATOM 545 N TYR A 39 4.088 -0.388 -4.372 1.00 0.21 N ATOM 546 CA TYR A 39 5.377 -1.003 -4.130 1.00 0.21 C ATOM 547 C TYR A 39 6.421 -0.499 -5.121 1.00 0.25 C ATOM 548 O TYR A 39 6.094 -0.116 -6.250 1.00 0.29 O ATOM 549 CB TYR A 39 5.263 -2.532 -4.193 1.00 0.24 C ATOM 550 CG TYR A 39 4.726 -3.083 -5.503 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.574 -3.323 -6.577 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.369 -3.338 -5.673 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.088 -3.803 -7.778 1.00 0.45 C ATOM 554 CE2 TYR A 39 2.875 -3.816 -6.872 1.00 0.41 C ATOM 555 CZ TYR A 39 3.747 -4.140 -7.886 1.00 0.46 C ATOM 556 OH TYR A 39 3.247 -4.523 -9.120 1.00 0.57 O ATOM 0 H TYR A 39 3.754 -0.468 -5.333 1.00 0.21 H new ATOM 0 HA TYR A 39 5.703 -0.721 -3.129 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.248 -2.962 -4.012 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.615 -2.867 -3.383 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.632 -3.131 -6.471 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.689 -3.159 -4.853 1.00 0.33 H new ATOM 0 HE1 TYR A 39 5.747 -3.915 -8.626 1.00 0.45 H new ATOM 0 HE2 TYR A 39 1.811 -3.935 -7.012 1.00 0.41 H new ATOM 0 HH TYR A 39 2.293 -4.729 -9.037 1.00 0.57 H new ATOM 566 N PRO A 40 7.695 -0.456 -4.707 1.00 0.28 N ATOM 567 CA PRO A 40 8.116 -0.783 -3.336 1.00 0.27 C ATOM 568 C PRO A 40 7.629 0.256 -2.326 1.00 0.31 C ATOM 569 O PRO A 40 7.180 1.338 -2.707 1.00 0.48 O ATOM 570 CB PRO A 40 9.651 -0.765 -3.407 1.00 0.45 C ATOM 571 CG PRO A 40 9.983 -0.766 -4.862 1.00 0.46 C ATOM 572 CD PRO A 40 8.835 -0.097 -5.551 1.00 0.36 C ATOM 0 HA PRO A 40 7.705 -1.737 -3.005 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.056 0.118 -2.913 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.077 -1.635 -2.907 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.915 -0.232 -5.049 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.119 -1.783 -5.230 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.972 0.983 -5.608 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.711 -0.457 -6.572 1.00 0.36 H new ATOM 580 N VAL A 41 7.701 -0.093 -1.047 1.00 0.32 N ATOM 581 CA VAL A 41 7.302 0.810 0.026 1.00 0.50 C ATOM 582 C VAL A 41 8.330 1.940 0.196 1.00 0.62 C ATOM 583 O VAL A 41 9.066 2.021 1.187 1.00 0.74 O ATOM 584 CB VAL A 41 7.081 0.036 1.355 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.332 -0.724 1.773 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.610 0.970 2.461 1.00 1.13 C ATOM 0 H VAL A 41 8.035 -1.002 -0.726 1.00 0.32 H new ATOM 0 HA VAL A 41 6.350 1.265 -0.248 1.00 0.50 H new ATOM 0 HB VAL A 41 6.295 -0.699 1.180 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.141 -1.254 2.706 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.598 -1.441 0.997 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.154 -0.022 1.916 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.463 0.402 3.379 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.360 1.743 2.628 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.669 1.435 2.168 1.00 1.13 H new ATOM 596 N ASP A 42 8.381 2.807 -0.797 1.00 0.94 N ATOM 597 CA ASP A 42 9.305 3.919 -0.797 1.00 1.29 C ATOM 598 C ASP A 42 8.593 5.184 -1.229 1.00 1.78 C ATOM 599 O ASP A 42 8.194 5.269 -2.409 1.00 2.52 O ATOM 600 CB ASP A 42 10.489 3.634 -1.720 1.00 2.07 C ATOM 601 CG ASP A 42 11.525 4.733 -1.664 1.00 2.59 C ATOM 602 OD1 ASP A 42 12.057 4.997 -0.564 1.00 2.92 O ATOM 603 OD2 ASP A 42 11.832 5.320 -2.715 1.00 3.08 O ATOM 604 OXT ASP A 42 8.420 6.081 -0.381 1.00 2.26 O ATOM 0 H ASP A 42 7.784 2.759 -1.623 1.00 0.94 H new ATOM 0 HA ASP A 42 9.686 4.056 0.215 1.00 1.29 H new ATOM 0 HB2 ASP A 42 10.949 2.687 -1.438 1.00 2.07 H new ATOM 0 HB3 ASP A 42 10.132 3.523 -2.744 1.00 2.07 H new TER 609 ASP A 42