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+ 147:sc= 0.41 (180deg=0) USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0.383 USER MOD Single : A 2 THR OG1 : rot -170:sc= 0.035 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= -0.0917 (180deg=-0.509) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 41:sc= -1.42! USER MOD Single : A 17 THR OG1 : rot -130:sc= 0.708 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= -0.0581 X(o=-0.058,f=-0.15) USER MOD Single : A 26 TYR OH : rot -143:sc= -0.601! USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0317 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 2.384 -1.495 10.042 1.00 2.96 N ATOM 2 CA GLY A 1 1.148 -0.693 9.851 1.00 2.38 C ATOM 3 C GLY A 1 0.437 -1.068 8.572 1.00 1.73 C ATOM 4 O GLY A 1 -0.143 -2.148 8.473 1.00 2.00 O ATOM 0 H1 GLY A 1 3.100 -0.919 10.529 1.00 2.96 H new ATOM 0 H2 GLY A 1 2.167 -2.335 10.615 1.00 2.96 H new ATOM 0 H3 GLY A 1 2.751 -1.793 9.116 1.00 2.96 H new ATOM 0 HA2 GLY A 1 0.479 -0.845 10.698 1.00 2.38 H new ATOM 0 HA3 GLY A 1 1.400 0.367 9.831 1.00 2.38 H new ATOM 10 N THR A 2 0.492 -0.188 7.585 1.00 1.13 N ATOM 11 CA THR A 2 -0.042 -0.480 6.265 1.00 0.62 C ATOM 12 C THR A 2 1.011 -1.186 5.416 1.00 0.47 C ATOM 13 O THR A 2 1.188 -0.892 4.231 1.00 0.51 O ATOM 14 CB THR A 2 -0.506 0.810 5.563 1.00 0.67 C ATOM 15 OG1 THR A 2 0.444 1.857 5.797 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.878 1.236 6.063 1.00 1.00 C ATOM 0 H THR A 2 0.904 0.741 7.675 1.00 1.13 H new ATOM 0 HA THR A 2 -0.904 -1.136 6.384 1.00 0.62 H new ATOM 0 HB THR A 2 -0.576 0.615 4.493 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.074 2.710 5.487 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.184 2.149 5.553 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.601 0.446 5.859 1.00 1.00 H new ATOM 0 HG23 THR A 2 -1.834 1.418 7.137 1.00 1.00 H new ATOM 24 N THR A 3 1.705 -2.121 6.044 1.00 0.58 N ATOM 25 CA THR A 3 2.788 -2.844 5.410 1.00 0.55 C ATOM 26 C THR A 3 2.233 -3.907 4.463 1.00 0.43 C ATOM 27 O THR A 3 1.673 -4.913 4.897 1.00 0.53 O ATOM 28 CB THR A 3 3.669 -3.502 6.487 1.00 0.70 C ATOM 29 OG1 THR A 3 3.850 -2.586 7.580 1.00 1.12 O ATOM 30 CG2 THR A 3 5.024 -3.897 5.922 1.00 0.98 C ATOM 0 H THR A 3 1.530 -2.398 7.010 1.00 0.58 H new ATOM 0 HA THR A 3 3.391 -2.145 4.830 1.00 0.55 H new ATOM 0 HB THR A 3 3.170 -4.406 6.836 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.409 -3.004 8.268 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.624 -4.359 6.706 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.885 -4.606 5.106 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.535 -3.010 5.549 1.00 0.98 H new ATOM 38 N CYS A 4 2.387 -3.675 3.171 1.00 0.39 N ATOM 39 CA CYS A 4 1.781 -4.529 2.167 1.00 0.45 C ATOM 40 C CYS A 4 2.853 -5.272 1.372 1.00 0.38 C ATOM 41 O CYS A 4 3.974 -4.791 1.230 1.00 0.51 O ATOM 42 CB CYS A 4 0.907 -3.674 1.246 1.00 0.73 C ATOM 43 SG CYS A 4 0.187 -4.565 -0.166 1.00 1.01 S ATOM 0 H CYS A 4 2.929 -2.898 2.792 1.00 0.39 H new ATOM 0 HA CYS A 4 1.158 -5.279 2.655 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.098 -3.241 1.835 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.505 -2.845 0.868 1.00 0.73 H new ATOM 48 N TYR A 5 2.511 -6.456 0.873 1.00 0.47 N ATOM 49 CA TYR A 5 3.443 -7.256 0.088 1.00 0.50 C ATOM 50 C TYR A 5 2.815 -7.700 -1.226 1.00 0.61 C ATOM 51 O TYR A 5 1.843 -8.459 -1.237 1.00 0.85 O ATOM 52 CB TYR A 5 3.898 -8.497 0.868 1.00 0.58 C ATOM 53 CG TYR A 5 4.852 -8.210 2.007 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.380 -7.924 3.281 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.230 -8.241 1.809 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.249 -7.676 4.324 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.105 -7.997 2.849 1.00 0.66 C ATOM 58 CZ TYR A 5 6.609 -7.714 4.104 1.00 0.70 C ATOM 59 OH TYR A 5 7.479 -7.480 5.146 1.00 0.81 O ATOM 0 H TYR A 5 1.593 -6.883 0.999 1.00 0.47 H new ATOM 0 HA TYR A 5 4.307 -6.625 -0.122 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.018 -9.002 1.267 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.377 -9.190 0.176 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.315 -7.895 3.459 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.621 -8.459 0.826 1.00 0.59 H new ATOM 0 HE1 TYR A 5 4.865 -7.453 5.308 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.171 -8.028 2.680 1.00 0.66 H new ATOM 0 HH TYR A 5 8.402 -7.545 4.823 1.00 0.81 H new ATOM 69 N CYS A 6 3.368 -7.226 -2.329 1.00 0.51 N ATOM 70 CA CYS A 6 2.963 -7.693 -3.645 1.00 0.62 C ATOM 71 C CYS A 6 3.969 -8.713 -4.142 1.00 0.70 C ATOM 72 O CYS A 6 5.019 -8.359 -4.686 1.00 0.69 O ATOM 73 CB CYS A 6 2.850 -6.535 -4.633 1.00 0.61 C ATOM 74 SG CYS A 6 1.434 -5.434 -4.326 1.00 1.20 S ATOM 0 H CYS A 6 4.101 -6.516 -2.340 1.00 0.51 H new ATOM 0 HA CYS A 6 1.979 -8.155 -3.566 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.768 -5.948 -4.595 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.771 -6.939 -5.642 1.00 0.61 H new ATOM 79 N GLY A 7 3.658 -9.981 -3.925 1.00 0.85 N ATOM 80 CA GLY A 7 4.590 -11.033 -4.253 1.00 0.97 C ATOM 81 C GLY A 7 5.804 -10.991 -3.352 1.00 0.93 C ATOM 82 O GLY A 7 5.720 -11.316 -2.170 1.00 1.01 O ATOM 0 H GLY A 7 2.774 -10.299 -3.527 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.098 -12.001 -4.159 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.902 -10.934 -5.293 1.00 0.97 H new ATOM 86 N LYS A 8 6.923 -10.566 -3.909 1.00 0.91 N ATOM 87 CA LYS A 8 8.160 -10.457 -3.158 1.00 0.94 C ATOM 88 C LYS A 8 8.502 -8.994 -2.901 1.00 0.79 C ATOM 89 O LYS A 8 9.467 -8.681 -2.206 1.00 0.86 O ATOM 90 CB LYS A 8 9.298 -11.127 -3.927 1.00 1.16 C ATOM 91 CG LYS A 8 9.512 -10.519 -5.303 1.00 1.65 C ATOM 92 CD LYS A 8 10.529 -11.285 -6.119 1.00 2.18 C ATOM 93 CE LYS A 8 10.620 -10.726 -7.528 1.00 3.07 C ATOM 94 NZ LYS A 8 9.322 -10.827 -8.249 1.00 3.65 N ATOM 0 H LYS A 8 7.000 -10.288 -4.887 1.00 0.91 H new ATOM 0 HA LYS A 8 8.029 -10.959 -2.199 1.00 0.94 H new ATOM 0 HB2 LYS A 8 10.219 -11.044 -3.350 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.083 -12.190 -4.033 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.563 -10.496 -5.839 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.842 -9.486 -5.194 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.505 -11.230 -5.637 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.252 -12.339 -6.158 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.931 -9.682 -7.485 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.387 -11.265 -8.084 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 9.488 -10.763 -9.274 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 8.872 -11.738 -8.027 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 8.698 -10.051 -7.950 1.00 3.65 H new ATOM 108 N THR A 9 7.709 -8.097 -3.471 1.00 0.66 N ATOM 109 CA THR A 9 7.980 -6.676 -3.362 1.00 0.55 C ATOM 110 C THR A 9 7.107 -6.040 -2.288 1.00 0.42 C ATOM 111 O THR A 9 5.878 -6.048 -2.381 1.00 0.42 O ATOM 112 CB THR A 9 7.741 -5.972 -4.708 1.00 0.55 C ATOM 113 OG1 THR A 9 8.329 -6.744 -5.764 1.00 0.72 O ATOM 114 CG2 THR A 9 8.353 -4.578 -4.707 1.00 0.50 C ATOM 0 H THR A 9 6.876 -8.330 -4.011 1.00 0.66 H new ATOM 0 HA THR A 9 9.027 -6.557 -3.081 1.00 0.55 H new ATOM 0 HB THR A 9 6.666 -5.883 -4.863 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.175 -6.296 -6.622 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.171 -4.100 -5.670 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.900 -3.982 -3.915 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.427 -4.652 -4.536 1.00 0.50 H new ATOM 122 N ILE A 10 7.750 -5.510 -1.261 1.00 0.39 N ATOM 123 CA ILE A 10 7.040 -4.857 -0.174 1.00 0.32 C ATOM 124 C ILE A 10 6.686 -3.415 -0.539 1.00 0.24 C ATOM 125 O ILE A 10 7.508 -2.664 -1.076 1.00 0.31 O ATOM 126 CB ILE A 10 7.857 -4.895 1.142 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.142 -4.107 2.248 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.264 -4.359 0.921 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.855 -4.141 3.582 1.00 1.06 C ATOM 0 H ILE A 10 8.765 -5.519 -1.157 1.00 0.39 H new ATOM 0 HA ILE A 10 6.115 -5.410 -0.012 1.00 0.32 H new ATOM 0 HB ILE A 10 7.937 -5.934 1.462 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.035 -3.070 1.931 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.136 -4.508 2.374 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.819 -4.395 1.859 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.773 -4.969 0.175 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.210 -3.328 0.571 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.289 -3.562 4.312 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.939 -5.173 3.923 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.851 -3.713 3.473 1.00 1.06 H new ATOM 141 N GLY A 11 5.450 -3.054 -0.263 1.00 0.22 N ATOM 142 CA GLY A 11 4.978 -1.721 -0.531 1.00 0.32 C ATOM 143 C GLY A 11 4.138 -1.200 0.609 1.00 0.28 C ATOM 144 O GLY A 11 4.070 -1.821 1.671 1.00 0.36 O ATOM 0 H GLY A 11 4.753 -3.674 0.150 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.827 -1.057 -0.693 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.391 -1.718 -1.450 1.00 0.32 H new ATOM 148 N ILE A 12 3.490 -0.074 0.395 1.00 0.25 N ATOM 149 CA ILE A 12 2.662 0.519 1.424 1.00 0.25 C ATOM 150 C ILE A 12 1.223 0.623 0.925 1.00 0.22 C ATOM 151 O ILE A 12 0.969 0.949 -0.242 1.00 0.22 O ATOM 152 CB ILE A 12 3.235 1.893 1.876 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.459 2.489 3.069 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.276 2.869 0.716 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.218 3.278 2.699 1.00 0.29 C ATOM 0 H ILE A 12 3.520 0.448 -0.481 1.00 0.25 H new ATOM 0 HA ILE A 12 2.665 -0.121 2.306 1.00 0.25 H new ATOM 0 HB ILE A 12 4.255 1.716 2.217 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.169 1.677 3.736 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.130 3.139 3.631 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.680 3.822 1.057 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.910 2.468 -0.075 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.267 3.019 0.331 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.743 3.655 3.605 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.497 4.116 2.059 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.521 2.631 2.166 1.00 0.29 H new ATOM 167 N TYR A 13 0.295 0.292 1.809 1.00 0.24 N ATOM 168 CA TYR A 13 -1.120 0.247 1.479 1.00 0.23 C ATOM 169 C TYR A 13 -1.782 1.610 1.669 1.00 0.21 C ATOM 170 O TYR A 13 -1.997 2.059 2.796 1.00 0.26 O ATOM 171 CB TYR A 13 -1.802 -0.812 2.349 1.00 0.28 C ATOM 172 CG TYR A 13 -3.301 -0.883 2.188 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.873 -1.117 0.943 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.144 -0.696 3.273 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.241 -1.167 0.787 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.512 -0.741 3.122 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.054 -1.053 1.905 1.00 0.64 C ATOM 178 OH TYR A 13 -7.418 -1.010 1.731 1.00 0.80 O ATOM 0 H TYR A 13 0.503 0.047 2.777 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.228 -0.018 0.427 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.377 -1.787 2.112 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.571 -0.609 3.395 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.235 -1.262 0.084 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.722 -0.513 4.250 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.675 -1.293 -0.194 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.156 -0.530 3.963 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.681 -1.662 1.049 1.00 0.80 H new ATOM 188 N TRP A 14 -2.101 2.262 0.563 1.00 0.20 N ATOM 189 CA TRP A 14 -2.793 3.540 0.600 1.00 0.20 C ATOM 190 C TRP A 14 -4.302 3.314 0.559 1.00 0.21 C ATOM 191 O TRP A 14 -4.871 3.054 -0.503 1.00 0.27 O ATOM 192 CB TRP A 14 -2.374 4.421 -0.577 1.00 0.23 C ATOM 193 CG TRP A 14 -0.912 4.750 -0.618 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.079 4.008 -1.189 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.280 5.923 -0.089 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.289 4.646 -1.045 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.095 5.821 -0.373 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.742 7.047 0.597 1.00 0.35 C ATOM 199 CZ2 TRP A 14 2.013 6.802 0.003 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.168 8.020 0.969 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.530 7.890 0.669 1.00 0.47 C ATOM 0 H TRP A 14 -1.890 1.925 -0.376 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.524 4.048 1.526 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.647 3.919 -1.505 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.942 5.351 -0.539 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.065 3.058 -1.682 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.186 4.299 -1.385 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.790 7.155 0.833 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 3.064 6.704 -0.224 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.177 8.895 1.500 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.214 8.669 0.972 1.00 0.47 H new ATOM 212 N PHE A 15 -4.941 3.393 1.712 1.00 0.32 N ATOM 213 CA PHE A 15 -6.381 3.186 1.796 1.00 0.38 C ATOM 214 C PHE A 15 -7.122 4.477 1.460 1.00 0.41 C ATOM 215 O PHE A 15 -6.778 5.547 1.962 1.00 0.57 O ATOM 216 CB PHE A 15 -6.766 2.692 3.199 1.00 0.46 C ATOM 217 CG PHE A 15 -8.246 2.498 3.403 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.881 1.343 2.965 1.00 0.65 C ATOM 219 CD2 PHE A 15 -9.001 3.469 4.039 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.238 1.165 3.160 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.359 3.297 4.234 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.978 2.145 3.795 1.00 0.75 C ATOM 0 H PHE A 15 -4.490 3.598 2.603 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.669 2.425 1.071 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.258 1.747 3.391 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.400 3.407 3.936 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.308 0.575 2.466 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.523 4.373 4.387 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.720 0.261 2.817 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.935 4.064 4.730 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.039 2.009 3.947 1.00 0.75 H new ATOM 232 N GLY A 16 -8.127 4.374 0.600 1.00 0.50 N ATOM 233 CA GLY A 16 -8.930 5.532 0.260 1.00 0.60 C ATOM 234 C GLY A 16 -8.639 6.076 -1.126 1.00 0.65 C ATOM 235 O GLY A 16 -9.450 6.814 -1.691 1.00 1.07 O ATOM 0 H GLY A 16 -8.400 3.510 0.132 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.985 5.266 0.325 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.754 6.317 0.996 1.00 0.60 H new ATOM 239 N THR A 17 -7.493 5.721 -1.687 1.00 0.46 N ATOM 240 CA THR A 17 -7.131 6.196 -3.015 1.00 0.47 C ATOM 241 C THR A 17 -6.972 5.038 -3.995 1.00 0.50 C ATOM 242 O THR A 17 -6.661 3.911 -3.609 1.00 0.57 O ATOM 243 CB THR A 17 -5.839 7.052 -2.999 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.491 7.436 -4.336 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.673 6.310 -2.366 1.00 0.47 C ATOM 0 H THR A 17 -6.803 5.111 -1.249 1.00 0.46 H new ATOM 0 HA THR A 17 -7.952 6.831 -3.348 1.00 0.47 H new ATOM 0 HB THR A 17 -6.041 7.937 -2.396 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.547 7.230 -4.500 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.788 6.947 -2.376 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.922 6.051 -1.337 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.471 5.400 -2.931 1.00 0.47 H new ATOM 253 N LYS A 18 -7.222 5.331 -5.264 1.00 0.58 N ATOM 254 CA LYS A 18 -7.077 4.357 -6.332 1.00 0.69 C ATOM 255 C LYS A 18 -5.783 4.595 -7.100 1.00 0.64 C ATOM 256 O LYS A 18 -5.507 3.910 -8.087 1.00 0.71 O ATOM 257 CB LYS A 18 -8.255 4.451 -7.306 1.00 0.91 C ATOM 258 CG LYS A 18 -9.601 4.064 -6.715 1.00 1.70 C ATOM 259 CD LYS A 18 -9.667 2.581 -6.383 1.00 2.32 C ATOM 260 CE LYS A 18 -11.084 2.152 -6.040 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.152 0.714 -5.678 1.00 3.98 N ATOM 0 H LYS A 18 -7.531 6.250 -5.580 1.00 0.58 H new ATOM 0 HA LYS A 18 -7.055 3.365 -5.880 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.318 5.473 -7.681 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.052 3.809 -8.163 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.783 4.647 -5.812 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -10.393 4.314 -7.421 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.305 2.000 -7.231 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.006 2.365 -5.543 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.455 2.754 -5.210 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.738 2.344 -6.891 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -12.134 0.459 -5.451 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.822 0.138 -6.479 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -10.548 0.535 -4.851 1.00 3.98 H new ATOM 275 N THR A 19 -4.997 5.565 -6.654 1.00 0.62 N ATOM 276 CA THR A 19 -3.798 5.956 -7.378 1.00 0.69 C ATOM 277 C THR A 19 -2.608 6.126 -6.434 1.00 0.60 C ATOM 278 O THR A 19 -2.760 6.536 -5.282 1.00 0.89 O ATOM 279 CB THR A 19 -4.041 7.259 -8.174 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.848 7.670 -8.856 1.00 1.60 O ATOM 281 CG2 THR A 19 -4.520 8.379 -7.266 1.00 1.50 C ATOM 0 H THR A 19 -5.168 6.093 -5.798 1.00 0.62 H new ATOM 0 HA THR A 19 -3.561 5.156 -8.079 1.00 0.69 H new ATOM 0 HB THR A 19 -4.818 7.050 -8.909 1.00 0.84 H new ATOM 0 HG1 THR A 19 -3.024 8.495 -9.355 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.682 9.281 -7.856 1.00 1.50 H new ATOM 0 HG22 THR A 19 -5.455 8.085 -6.788 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.768 8.575 -6.502 1.00 1.50 H new ATOM 289 N CYS A 20 -1.423 5.794 -6.935 1.00 0.60 N ATOM 290 CA CYS A 20 -0.199 5.891 -6.154 1.00 0.62 C ATOM 291 C CYS A 20 0.326 7.318 -6.129 1.00 0.52 C ATOM 292 O CYS A 20 0.487 7.953 -7.177 1.00 0.65 O ATOM 293 CB CYS A 20 0.878 4.965 -6.728 1.00 0.87 C ATOM 294 SG CYS A 20 0.493 3.193 -6.586 1.00 0.91 S ATOM 0 H CYS A 20 -1.286 5.453 -7.886 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.435 5.587 -5.134 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.028 5.209 -7.780 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.820 5.162 -6.217 1.00 0.87 H new ATOM 299 N PRO A 21 0.592 7.843 -4.926 1.00 0.45 N ATOM 300 CA PRO A 21 1.221 9.150 -4.762 1.00 0.56 C ATOM 301 C PRO A 21 2.621 9.151 -5.370 1.00 0.71 C ATOM 302 O PRO A 21 3.511 8.438 -4.905 1.00 0.82 O ATOM 303 CB PRO A 21 1.298 9.351 -3.244 1.00 0.62 C ATOM 304 CG PRO A 21 0.401 8.317 -2.645 1.00 0.51 C ATOM 305 CD PRO A 21 0.312 7.193 -3.638 1.00 0.49 C ATOM 0 HA PRO A 21 0.664 9.943 -5.260 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.321 9.234 -2.886 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.976 10.355 -2.967 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.800 7.963 -1.695 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.586 8.732 -2.441 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.036 6.408 -3.420 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.674 6.729 -3.630 1.00 0.49 H new ATOM 313 N SER A 22 2.812 9.964 -6.395 1.00 0.99 N ATOM 314 CA SER A 22 4.030 9.928 -7.194 1.00 1.26 C ATOM 315 C SER A 22 5.155 10.751 -6.566 1.00 1.32 C ATOM 316 O SER A 22 6.069 11.198 -7.256 1.00 1.83 O ATOM 317 CB SER A 22 3.722 10.420 -8.607 1.00 1.68 C ATOM 318 OG SER A 22 2.667 9.658 -9.179 1.00 2.07 O ATOM 0 H SER A 22 2.134 10.664 -6.697 1.00 0.99 H new ATOM 0 HA SER A 22 4.381 8.897 -7.234 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.444 11.474 -8.579 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.614 10.342 -9.229 1.00 1.68 H new ATOM 0 HG SER A 22 2.480 9.986 -10.083 1.00 2.07 H new ATOM 324 N ASN A 23 5.094 10.932 -5.257 1.00 1.04 N ATOM 325 CA ASN A 23 6.142 11.639 -4.529 1.00 1.20 C ATOM 326 C ASN A 23 7.073 10.642 -3.849 1.00 1.07 C ATOM 327 O ASN A 23 7.830 10.993 -2.945 1.00 1.27 O ATOM 328 CB ASN A 23 5.537 12.587 -3.487 1.00 1.39 C ATOM 329 CG ASN A 23 4.681 11.868 -2.464 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.484 11.675 -2.669 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.281 11.464 -1.358 1.00 1.61 N ATOM 0 H ASN A 23 4.328 10.599 -4.672 1.00 1.04 H new ATOM 0 HA ASN A 23 6.714 12.232 -5.243 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.340 13.116 -2.974 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.933 13.339 -3.994 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.749 10.974 -0.639 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.276 11.642 -1.223 1.00 1.61 H new ATOM 338 N ARG A 24 6.998 9.393 -4.288 1.00 0.95 N ATOM 339 CA ARG A 24 7.807 8.324 -3.717 1.00 1.02 C ATOM 340 C ARG A 24 8.716 7.705 -4.773 1.00 1.13 C ATOM 341 O ARG A 24 9.940 7.747 -4.657 1.00 1.71 O ATOM 342 CB ARG A 24 6.910 7.241 -3.113 1.00 1.06 C ATOM 343 CG ARG A 24 6.202 7.660 -1.836 1.00 1.42 C ATOM 344 CD ARG A 24 7.177 7.758 -0.680 1.00 1.41 C ATOM 345 NE ARG A 24 6.505 8.012 0.592 1.00 2.03 N ATOM 346 CZ ARG A 24 7.087 7.854 1.779 1.00 2.71 C ATOM 347 NH1 ARG A 24 8.336 7.401 1.862 1.00 3.19 N ATOM 348 NH2 ARG A 24 6.404 8.129 2.887 1.00 3.39 N ATOM 0 H ARG A 24 6.381 9.094 -5.043 1.00 0.95 H new ATOM 0 HA ARG A 24 8.427 8.756 -2.932 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.162 6.951 -3.851 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.514 6.358 -2.907 1.00 1.06 H new ATOM 0 HG2 ARG A 24 5.713 8.623 -1.986 1.00 1.42 H new ATOM 0 HG3 ARG A 24 5.420 6.939 -1.597 1.00 1.42 H new ATOM 0 HD2 ARG A 24 7.747 6.832 -0.609 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.891 8.557 -0.877 1.00 1.41 H new ATOM 0 HE ARG A 24 5.535 8.328 0.570 1.00 2.03 H new ATOM 0 HH11 ARG A 24 8.853 7.173 1.013 1.00 3.19 H new ATOM 0 HH12 ARG A 24 8.776 7.282 2.775 1.00 3.19 H new ATOM 0 HH21 ARG A 24 5.441 8.459 2.824 1.00 3.39 H new ATOM 0 HH22 ARG A 24 6.844 8.010 3.800 1.00 3.39 H new ATOM 362 N GLY A 25 8.103 7.162 -5.817 1.00 0.93 N ATOM 363 CA GLY A 25 8.849 6.461 -6.844 1.00 1.10 C ATOM 364 C GLY A 25 8.392 5.024 -6.985 1.00 0.81 C ATOM 365 O GLY A 25 9.205 4.117 -7.151 1.00 0.78 O ATOM 0 H GLY A 25 7.095 7.195 -5.971 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.729 6.976 -7.797 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.911 6.483 -6.601 1.00 1.10 H new ATOM 369 N TYR A 26 7.081 4.825 -6.910 1.00 0.71 N ATOM 370 CA TYR A 26 6.499 3.489 -6.983 1.00 0.50 C ATOM 371 C TYR A 26 6.621 2.911 -8.383 1.00 0.49 C ATOM 372 O TYR A 26 6.295 3.573 -9.372 1.00 0.71 O ATOM 373 CB TYR A 26 5.030 3.512 -6.563 1.00 0.51 C ATOM 374 CG TYR A 26 4.824 3.943 -5.132 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.404 3.245 -4.082 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.040 5.049 -4.833 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.207 3.638 -2.774 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.840 5.447 -3.529 1.00 2.02 C ATOM 379 CZ TYR A 26 4.460 4.731 -2.496 1.00 2.61 C ATOM 380 OH TYR A 26 4.226 5.133 -1.204 1.00 3.45 O ATOM 0 H TYR A 26 6.398 5.575 -6.798 1.00 0.71 H new ATOM 0 HA TYR A 26 7.056 2.854 -6.294 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.482 4.187 -7.221 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.605 2.518 -6.700 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.018 2.382 -4.292 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.579 5.606 -5.635 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.651 3.071 -1.969 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.214 6.299 -3.306 1.00 2.02 H new ATOM 0 HH TYR A 26 3.310 5.473 -1.128 1.00 3.45 H new ATOM 390 N THR A 27 7.073 1.671 -8.450 1.00 0.41 N ATOM 391 CA THR A 27 7.292 0.995 -9.714 1.00 0.53 C ATOM 392 C THR A 27 6.023 0.270 -10.163 1.00 0.45 C ATOM 393 O THR A 27 5.782 0.096 -11.358 1.00 0.67 O ATOM 394 CB THR A 27 8.456 -0.009 -9.589 1.00 0.66 C ATOM 395 OG1 THR A 27 9.579 0.635 -8.967 1.00 1.18 O ATOM 396 CG2 THR A 27 8.873 -0.551 -10.952 1.00 1.33 C ATOM 0 H THR A 27 7.298 1.106 -7.631 1.00 0.41 H new ATOM 0 HA THR A 27 7.549 1.744 -10.463 1.00 0.53 H new ATOM 0 HB THR A 27 8.118 -0.847 -8.979 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.318 -0.003 -8.886 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.695 -1.256 -10.827 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.027 -1.059 -11.416 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.195 0.273 -11.588 1.00 1.33 H new ATOM 404 N GLY A 28 5.198 -0.129 -9.202 1.00 0.29 N ATOM 405 CA GLY A 28 3.970 -0.819 -9.532 1.00 0.31 C ATOM 406 C GLY A 28 2.930 -0.695 -8.441 1.00 0.29 C ATOM 407 O GLY A 28 3.223 -0.206 -7.347 1.00 0.35 O ATOM 0 H GLY A 28 5.358 0.013 -8.205 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.568 -0.416 -10.461 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.184 -1.873 -9.708 1.00 0.31 H new ATOM 411 N SER A 29 1.717 -1.150 -8.729 1.00 0.31 N ATOM 412 CA SER A 29 0.627 -1.068 -7.773 1.00 0.34 C ATOM 413 C SER A 29 -0.241 -2.327 -7.803 1.00 0.37 C ATOM 414 O SER A 29 -0.332 -3.009 -8.826 1.00 0.52 O ATOM 415 CB SER A 29 -0.220 0.169 -8.070 1.00 0.43 C ATOM 416 OG SER A 29 -0.570 0.230 -9.445 1.00 0.96 O ATOM 0 H SER A 29 1.466 -1.580 -9.619 1.00 0.31 H new ATOM 0 HA SER A 29 1.053 -0.987 -6.773 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.124 0.149 -7.462 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.332 1.067 -7.792 1.00 0.43 H new ATOM 0 HG SER A 29 -1.113 1.029 -9.609 1.00 0.96 H new ATOM 422 N CYS A 30 -0.856 -2.631 -6.672 1.00 0.34 N ATOM 423 CA CYS A 30 -1.781 -3.749 -6.565 1.00 0.40 C ATOM 424 C CYS A 30 -3.129 -3.256 -6.049 1.00 0.37 C ATOM 425 O CYS A 30 -3.184 -2.391 -5.173 1.00 0.43 O ATOM 426 CB CYS A 30 -1.228 -4.815 -5.615 1.00 0.55 C ATOM 427 SG CYS A 30 0.413 -5.453 -6.080 1.00 1.01 S ATOM 0 H CYS A 30 -0.729 -2.111 -5.803 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.907 -4.191 -7.554 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.171 -4.396 -4.611 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.930 -5.648 -5.573 1.00 0.55 H new ATOM 432 N GLY A 31 -4.206 -3.805 -6.592 1.00 0.39 N ATOM 433 CA GLY A 31 -5.533 -3.402 -6.176 1.00 0.40 C ATOM 434 C GLY A 31 -5.960 -4.103 -4.907 1.00 0.40 C ATOM 435 O GLY A 31 -5.907 -5.331 -4.826 1.00 0.49 O ATOM 0 H GLY A 31 -4.184 -4.524 -7.315 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.553 -2.323 -6.020 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.246 -3.623 -6.971 1.00 0.40 H new ATOM 439 N TYR A 32 -6.367 -3.335 -3.910 1.00 0.38 N ATOM 440 CA TYR A 32 -6.798 -3.901 -2.646 1.00 0.42 C ATOM 441 C TYR A 32 -8.160 -3.316 -2.276 1.00 0.42 C ATOM 442 O TYR A 32 -8.609 -2.353 -2.898 1.00 0.41 O ATOM 443 CB TYR A 32 -5.758 -3.603 -1.561 1.00 0.47 C ATOM 444 CG TYR A 32 -5.611 -4.686 -0.504 1.00 0.63 C ATOM 445 CD1 TYR A 32 -6.373 -5.846 -0.574 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.726 -4.551 0.561 1.00 0.97 C ATOM 447 CE1 TYR A 32 -6.258 -6.839 0.381 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.607 -5.540 1.519 1.00 1.30 C ATOM 449 CZ TYR A 32 -5.307 -6.659 1.439 1.00 1.34 C ATOM 450 OH TYR A 32 -5.254 -7.665 2.381 1.00 1.75 O ATOM 0 H TYR A 32 -6.407 -2.317 -3.953 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.892 -4.983 -2.734 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.790 -3.447 -2.038 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.025 -2.668 -1.068 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -7.068 -5.974 -1.390 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -4.122 -3.659 0.640 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -6.869 -7.728 0.331 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -3.930 -5.396 2.348 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.576 -7.447 3.055 1.00 1.75 H new ATOM 460 N PHE A 33 -8.801 -3.888 -1.269 1.00 0.48 N ATOM 461 CA PHE A 33 -10.166 -3.517 -0.905 1.00 0.54 C ATOM 462 C PHE A 33 -10.262 -2.061 -0.466 1.00 0.56 C ATOM 463 O PHE A 33 -9.997 -1.734 0.691 1.00 1.24 O ATOM 464 CB PHE A 33 -10.675 -4.427 0.210 1.00 0.64 C ATOM 465 CG PHE A 33 -10.706 -5.879 -0.172 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.708 -6.377 -0.988 1.00 1.18 C ATOM 467 CD2 PHE A 33 -9.726 -6.747 0.284 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.733 -7.713 -1.342 1.00 1.63 C ATOM 469 CE2 PHE A 33 -9.743 -8.083 -0.063 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.749 -8.567 -0.879 1.00 1.96 C ATOM 0 H PHE A 33 -8.396 -4.618 -0.682 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.787 -3.639 -1.793 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -10.041 -4.303 1.088 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.679 -4.113 0.496 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -12.479 -5.714 -1.352 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.938 -6.372 0.920 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.520 -8.089 -1.979 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -8.974 -8.748 0.301 1.00 1.86 H new ATOM 0 HZ PHE A 33 -10.766 -9.611 -1.154 1.00 1.96 H new ATOM 480 N LEU A 34 -10.665 -1.205 -1.409 1.00 0.56 N ATOM 481 CA LEU A 34 -10.797 0.236 -1.187 1.00 0.53 C ATOM 482 C LEU A 34 -9.449 0.872 -0.868 1.00 0.43 C ATOM 483 O LEU A 34 -9.369 1.904 -0.194 1.00 0.49 O ATOM 484 CB LEU A 34 -11.819 0.552 -0.087 1.00 0.63 C ATOM 485 CG LEU A 34 -13.286 0.348 -0.478 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.640 -1.131 -0.533 1.00 1.75 C ATOM 487 CD2 LEU A 34 -14.201 1.084 0.486 1.00 1.57 C ATOM 0 H LEU A 34 -10.911 -1.496 -2.355 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.167 0.669 -2.116 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.601 -0.073 0.779 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.684 1.588 0.225 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.430 0.762 -1.476 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.687 -1.244 -0.813 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.011 -1.628 -1.271 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.475 -1.581 0.446 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -15.239 0.928 0.193 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.048 0.703 1.496 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.973 2.150 0.462 1.00 1.57 H new ATOM 499 N GLY A 35 -8.394 0.253 -1.368 1.00 0.34 N ATOM 500 CA GLY A 35 -7.066 0.792 -1.189 1.00 0.34 C ATOM 501 C GLY A 35 -6.134 0.348 -2.290 1.00 0.28 C ATOM 502 O GLY A 35 -6.453 -0.572 -3.047 1.00 0.33 O ATOM 0 H GLY A 35 -8.435 -0.618 -1.897 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.114 1.881 -1.169 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.670 0.473 -0.225 1.00 0.34 H new ATOM 506 N ILE A 36 -4.996 0.995 -2.398 1.00 0.24 N ATOM 507 CA ILE A 36 -4.022 0.623 -3.401 1.00 0.23 C ATOM 508 C ILE A 36 -2.679 0.298 -2.750 1.00 0.22 C ATOM 509 O ILE A 36 -2.175 1.047 -1.911 1.00 0.26 O ATOM 510 CB ILE A 36 -3.865 1.727 -4.476 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.912 1.268 -5.581 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.381 3.032 -3.856 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.853 2.212 -6.761 1.00 0.37 C ATOM 0 H ILE A 36 -4.722 1.779 -1.806 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.386 -0.273 -3.904 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.845 1.909 -4.918 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.911 1.159 -5.164 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.221 0.283 -5.930 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.280 3.789 -4.634 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.102 3.371 -3.112 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.415 2.871 -3.378 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.158 1.822 -7.504 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.845 2.303 -7.204 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.514 3.192 -6.426 1.00 0.37 H new ATOM 525 N CYS A 37 -2.131 -0.851 -3.101 1.00 0.24 N ATOM 526 CA CYS A 37 -0.840 -1.266 -2.585 1.00 0.27 C ATOM 527 C CYS A 37 0.253 -0.817 -3.543 1.00 0.24 C ATOM 528 O CYS A 37 0.407 -1.377 -4.625 1.00 0.33 O ATOM 529 CB CYS A 37 -0.805 -2.785 -2.408 1.00 0.37 C ATOM 530 SG CYS A 37 0.762 -3.430 -1.744 1.00 1.11 S ATOM 0 H CYS A 37 -2.562 -1.515 -3.744 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.674 -0.805 -1.611 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.616 -3.080 -1.742 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.998 -3.255 -3.372 1.00 0.37 H new ATOM 535 N CYS A 38 0.990 0.209 -3.156 1.00 0.23 N ATOM 536 CA CYS A 38 2.003 0.776 -4.031 1.00 0.25 C ATOM 537 C CYS A 38 3.398 0.343 -3.596 1.00 0.20 C ATOM 538 O CYS A 38 3.804 0.568 -2.453 1.00 0.21 O ATOM 539 CB CYS A 38 1.889 2.300 -4.037 1.00 0.35 C ATOM 540 SG CYS A 38 0.264 2.915 -4.589 1.00 1.14 S ATOM 0 H CYS A 38 0.908 0.665 -2.247 1.00 0.23 H new ATOM 0 HA CYS A 38 1.838 0.406 -5.043 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.086 2.674 -3.032 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.662 2.710 -4.687 1.00 0.35 H new ATOM 545 N TYR A 39 4.124 -0.281 -4.512 1.00 0.21 N ATOM 546 CA TYR A 39 5.450 -0.796 -4.221 1.00 0.21 C ATOM 547 C TYR A 39 6.470 -0.245 -5.212 1.00 0.25 C ATOM 548 O TYR A 39 6.121 0.114 -6.343 1.00 0.29 O ATOM 549 CB TYR A 39 5.442 -2.329 -4.263 1.00 0.24 C ATOM 550 CG TYR A 39 4.986 -2.906 -5.587 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.876 -3.081 -6.639 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.662 -3.275 -5.780 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.460 -3.609 -7.845 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.238 -3.803 -6.983 1.00 0.41 C ATOM 555 CZ TYR A 39 4.140 -3.970 -8.012 1.00 0.46 C ATOM 556 OH TYR A 39 3.719 -4.488 -9.215 1.00 0.57 O ATOM 0 H TYR A 39 3.812 -0.443 -5.470 1.00 0.21 H new ATOM 0 HA TYR A 39 5.735 -0.472 -3.220 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.446 -2.694 -4.046 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.790 -2.701 -3.472 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.911 -2.799 -6.511 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.952 -3.147 -4.976 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.165 -3.738 -8.653 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.204 -4.084 -7.117 1.00 0.41 H new ATOM 0 HH TYR A 39 2.762 -4.692 -9.166 1.00 0.57 H new ATOM 566 N PRO A 40 7.747 -0.163 -4.809 1.00 0.28 N ATOM 567 CA PRO A 40 8.196 -0.534 -3.467 1.00 0.27 C ATOM 568 C PRO A 40 7.994 0.600 -2.467 1.00 0.31 C ATOM 569 O PRO A 40 7.875 1.767 -2.852 1.00 0.48 O ATOM 570 CB PRO A 40 9.696 -0.818 -3.645 1.00 0.45 C ATOM 571 CG PRO A 40 10.041 -0.448 -5.058 1.00 0.46 C ATOM 572 CD PRO A 40 8.864 0.293 -5.634 1.00 0.36 C ATOM 0 HA PRO A 40 7.636 -1.382 -3.073 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.287 -0.236 -2.937 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.916 -1.869 -3.455 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.935 0.175 -5.083 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.257 -1.340 -5.646 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.997 1.373 -5.570 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.712 0.052 -6.686 1.00 0.36 H new ATOM 580 N VAL A 41 7.947 0.255 -1.188 1.00 0.32 N ATOM 581 CA VAL A 41 7.781 1.254 -0.143 1.00 0.50 C ATOM 582 C VAL A 41 9.092 2.017 0.088 1.00 0.62 C ATOM 583 O VAL A 41 9.916 1.654 0.929 1.00 0.74 O ATOM 584 CB VAL A 41 7.258 0.616 1.173 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.149 -0.530 1.637 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.110 1.667 2.268 1.00 1.13 C ATOM 0 H VAL A 41 8.021 -0.705 -0.850 1.00 0.32 H new ATOM 0 HA VAL A 41 7.028 1.969 -0.476 1.00 0.50 H new ATOM 0 HB VAL A 41 6.273 0.200 0.964 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.750 -0.950 2.560 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.177 -1.303 0.869 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.158 -0.158 1.814 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.742 1.194 3.179 1.00 1.13 H new ATOM 0 HG22 VAL A 41 8.078 2.127 2.464 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.403 2.432 1.945 1.00 1.13 H new ATOM 596 N ASP A 42 9.291 3.067 -0.698 1.00 0.94 N ATOM 597 CA ASP A 42 10.495 3.878 -0.600 1.00 1.29 C ATOM 598 C ASP A 42 10.166 5.351 -0.818 1.00 1.78 C ATOM 599 O ASP A 42 10.004 6.077 0.187 1.00 2.52 O ATOM 600 CB ASP A 42 11.542 3.409 -1.619 1.00 2.07 C ATOM 601 CG ASP A 42 12.867 4.123 -1.459 1.00 2.59 C ATOM 602 OD1 ASP A 42 13.484 4.010 -0.379 1.00 2.92 O ATOM 603 OD2 ASP A 42 13.314 4.784 -2.419 1.00 3.08 O ATOM 604 OXT ASP A 42 10.047 5.772 -1.984 1.00 2.26 O ATOM 0 H ASP A 42 8.632 3.377 -1.412 1.00 0.94 H new ATOM 0 HA ASP A 42 10.908 3.760 0.402 1.00 1.29 H new ATOM 0 HB2 ASP A 42 11.696 2.336 -1.509 1.00 2.07 H new ATOM 0 HB3 ASP A 42 11.163 3.575 -2.627 1.00 2.07 H new TER 609 ASP A 42