USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 248 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.113 K(o=-0.11,f=1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.702 K(o=-0.7,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.968 1.167 -3.489 1.00 71.34 N ATOM 2 CA ARG A 1 6.303 1.284 -4.063 1.00 3.35 C ATOM 3 C ARG A 1 7.320 0.502 -3.237 1.00 21.32 C ATOM 4 O ARG A 1 7.575 0.827 -2.077 1.00 71.10 O ATOM 5 CB ARG A 1 6.719 2.754 -4.143 1.00 41.25 C ATOM 6 CG ARG A 1 7.259 3.160 -5.505 1.00 1.31 C ATOM 7 CD ARG A 1 7.287 4.672 -5.665 1.00 1.43 C ATOM 8 NE ARG A 1 7.204 5.076 -7.066 1.00 14.33 N ATOM 9 CZ ARG A 1 8.224 5.004 -7.913 1.00 53.14 C ATOM 10 NH1 ARG A 1 9.399 4.545 -7.505 1.00 14.55 N ATOM 11 NH2 ARG A 1 8.070 5.391 -9.173 1.00 75.34 N ATOM 0 H1 ARG A 1 4.293 1.707 -4.067 1.00 71.34 H new ATOM 0 H2 ARG A 1 4.685 0.166 -3.470 1.00 71.34 H new ATOM 0 H3 ARG A 1 4.973 1.544 -2.520 1.00 71.34 H new ATOM 0 HA ARG A 1 6.277 0.865 -5.069 1.00 3.35 H new ATOM 0 HB2 ARG A 1 5.860 3.380 -3.901 1.00 41.25 H new ATOM 0 HB3 ARG A 1 7.479 2.950 -3.387 1.00 41.25 H new ATOM 0 HG2 ARG A 1 8.265 2.761 -5.632 1.00 1.31 H new ATOM 0 HG3 ARG A 1 6.641 2.722 -6.288 1.00 1.31 H new ATOM 0 HD2 ARG A 1 6.457 5.110 -5.112 1.00 1.43 H new ATOM 0 HD3 ARG A 1 8.205 5.066 -5.228 1.00 1.43 H new ATOM 0 HE ARG A 1 6.314 5.433 -7.413 1.00 14.33 H new ATOM 0 HH11 ARG A 1 9.522 4.246 -6.538 1.00 14.55 H new ATOM 0 HH12 ARG A 1 10.180 4.491 -8.158 1.00 14.55 H new ATOM 0 HH21 ARG A 1 7.168 5.744 -9.491 1.00 75.34 H new ATOM 0 HH22 ARG A 1 8.854 5.335 -9.823 1.00 75.34 H new ATOM 25 N ARG A 2 7.897 -0.531 -3.842 1.00 63.13 N ATOM 26 CA ARG A 2 8.885 -1.361 -3.163 1.00 14.03 C ATOM 27 C ARG A 2 10.094 -0.532 -2.741 1.00 42.31 C ATOM 28 O ARG A 2 10.285 0.590 -3.211 1.00 73.11 O ATOM 29 CB ARG A 2 9.331 -2.508 -4.072 1.00 12.34 C ATOM 30 CG ARG A 2 8.515 -3.778 -3.895 1.00 12.21 C ATOM 31 CD ARG A 2 7.573 -4.002 -5.067 1.00 75.12 C ATOM 32 NE ARG A 2 6.512 -3.000 -5.116 1.00 54.34 N ATOM 33 CZ ARG A 2 5.774 -2.763 -6.195 1.00 40.54 C ATOM 34 NH1 ARG A 2 5.981 -3.453 -7.308 1.00 54.45 N ATOM 35 NH2 ARG A 2 4.827 -1.834 -6.162 1.00 51.21 N ATOM 0 H ARG A 2 7.697 -0.813 -4.802 1.00 63.13 H new ATOM 0 HA ARG A 2 8.421 -1.776 -2.268 1.00 14.03 H new ATOM 0 HB2 ARG A 2 9.263 -2.185 -5.111 1.00 12.34 H new ATOM 0 HB3 ARG A 2 10.380 -2.730 -3.875 1.00 12.34 H new ATOM 0 HG2 ARG A 2 9.185 -4.632 -3.797 1.00 12.21 H new ATOM 0 HG3 ARG A 2 7.940 -3.717 -2.971 1.00 12.21 H new ATOM 0 HD2 ARG A 2 8.140 -3.976 -5.998 1.00 75.12 H new ATOM 0 HD3 ARG A 2 7.130 -4.995 -4.992 1.00 75.12 H new ATOM 0 HE ARG A 2 6.327 -2.452 -4.276 1.00 54.34 H new ATOM 0 HH11 ARG A 2 6.708 -4.168 -7.337 1.00 54.45 H new ATOM 0 HH12 ARG A 2 5.413 -3.269 -8.135 1.00 54.45 H new ATOM 0 HH21 ARG A 2 4.665 -1.301 -5.308 1.00 51.21 H new ATOM 0 HH22 ARG A 2 4.261 -1.653 -6.991 1.00 51.21 H new ATOM 49 N SER A 3 10.908 -1.092 -1.852 1.00 1.52 N ATOM 50 CA SER A 3 12.097 -0.402 -1.363 1.00 72.44 C ATOM 51 C SER A 3 11.715 0.844 -0.571 1.00 51.21 C ATOM 52 O SER A 3 12.504 1.781 -0.449 1.00 0.22 O ATOM 53 CB SER A 3 13.006 -0.019 -2.532 1.00 42.13 C ATOM 54 OG SER A 3 14.260 -0.674 -2.440 1.00 15.45 O ATOM 0 H SER A 3 10.766 -2.021 -1.456 1.00 1.52 H new ATOM 0 HA SER A 3 12.635 -1.081 -0.701 1.00 72.44 H new ATOM 0 HB2 SER A 3 12.523 -0.282 -3.473 1.00 42.13 H new ATOM 0 HB3 SER A 3 13.156 1.061 -2.541 1.00 42.13 H new ATOM 0 HG SER A 3 14.822 -0.414 -3.200 1.00 15.45 H new ATOM 60 N ARG A 4 10.499 0.847 -0.035 1.00 11.41 N ATOM 61 CA ARG A 4 10.011 1.978 0.745 1.00 54.42 C ATOM 62 C ARG A 4 8.721 1.618 1.477 1.00 23.10 C ATOM 63 O ARG A 4 7.820 2.445 1.613 1.00 13.05 O ATOM 64 CB ARG A 4 9.773 3.187 -0.163 1.00 63.52 C ATOM 65 CG ARG A 4 9.654 4.501 0.591 1.00 71.13 C ATOM 66 CD ARG A 4 10.863 5.392 0.351 1.00 15.24 C ATOM 67 NE ARG A 4 10.769 6.113 -0.916 1.00 21.54 N ATOM 68 CZ ARG A 4 11.679 6.985 -1.334 1.00 23.11 C ATOM 69 NH1 ARG A 4 12.746 7.243 -0.590 1.00 12.42 N ATOM 70 NH2 ARG A 4 11.524 7.601 -2.499 1.00 71.50 N ATOM 0 H ARG A 4 9.834 0.079 -0.127 1.00 11.41 H new ATOM 0 HA ARG A 4 10.771 2.231 1.485 1.00 54.42 H new ATOM 0 HB2 ARG A 4 10.593 3.261 -0.878 1.00 63.52 H new ATOM 0 HB3 ARG A 4 8.862 3.024 -0.739 1.00 63.52 H new ATOM 0 HG2 ARG A 4 8.749 5.021 0.277 1.00 71.13 H new ATOM 0 HG3 ARG A 4 9.553 4.302 1.658 1.00 71.13 H new ATOM 0 HD2 ARG A 4 10.955 6.107 1.169 1.00 15.24 H new ATOM 0 HD3 ARG A 4 11.768 4.784 0.356 1.00 15.24 H new ATOM 0 HE ARG A 4 9.960 5.937 -1.512 1.00 21.54 H new ATOM 0 HH11 ARG A 4 12.869 6.771 0.306 1.00 12.42 H new ATOM 0 HH12 ARG A 4 13.443 7.913 -0.914 1.00 12.42 H new ATOM 0 HH21 ARG A 4 10.705 7.405 -3.075 1.00 71.50 H new ATOM 0 HH22 ARG A 4 12.224 8.271 -2.819 1.00 71.50 H new ATOM 84 N LYS A 5 8.641 0.377 1.946 1.00 14.41 N ATOM 85 CA LYS A 5 7.463 -0.094 2.665 1.00 21.12 C ATOM 86 C LYS A 5 7.732 -1.442 3.326 1.00 65.44 C ATOM 87 O LYS A 5 6.843 -2.287 3.419 1.00 70.14 O ATOM 88 CB LYS A 5 6.271 -0.210 1.713 1.00 51.13 C ATOM 89 CG LYS A 5 4.967 0.293 2.307 1.00 75.50 C ATOM 90 CD LYS A 5 3.764 -0.336 1.624 1.00 73.41 C ATOM 91 CE LYS A 5 2.495 0.462 1.883 1.00 61.21 C ATOM 92 NZ LYS A 5 2.029 0.321 3.290 1.00 31.02 N ATOM 0 H LYS A 5 9.378 -0.320 1.841 1.00 14.41 H new ATOM 0 HA LYS A 5 7.229 0.632 3.443 1.00 21.12 H new ATOM 0 HB2 LYS A 5 6.487 0.351 0.804 1.00 51.13 H new ATOM 0 HB3 LYS A 5 6.149 -1.253 1.422 1.00 51.13 H new ATOM 0 HG2 LYS A 5 4.941 0.067 3.373 1.00 75.50 H new ATOM 0 HG3 LYS A 5 4.916 1.377 2.210 1.00 75.50 H new ATOM 0 HD2 LYS A 5 3.944 -0.397 0.551 1.00 73.41 H new ATOM 0 HD3 LYS A 5 3.633 -1.357 1.983 1.00 73.41 H new ATOM 0 HE2 LYS A 5 2.677 1.514 1.664 1.00 61.21 H new ATOM 0 HE3 LYS A 5 1.710 0.126 1.205 1.00 61.21 H new ATOM 0 HZ1 LYS A 5 1.162 0.879 3.426 1.00 31.02 H new ATOM 0 HZ2 LYS A 5 1.831 -0.680 3.492 1.00 31.02 H new ATOM 0 HZ3 LYS A 5 2.768 0.665 3.936 1.00 31.02 H new ATOM 106 N ASN A 6 8.965 -1.636 3.784 1.00 70.12 N ATOM 107 CA ASN A 6 9.351 -2.882 4.437 1.00 53.13 C ATOM 108 C ASN A 6 10.810 -2.834 4.880 1.00 33.52 C ATOM 109 O ASN A 6 11.173 -3.390 5.916 1.00 61.42 O ATOM 110 CB ASN A 6 9.131 -4.066 3.493 1.00 41.12 C ATOM 111 CG ASN A 6 8.162 -5.085 4.060 1.00 64.50 C ATOM 112 OD1 ASN A 6 6.946 -4.920 3.970 1.00 52.44 O ATOM 113 ND2 ASN A 6 8.699 -6.148 4.649 1.00 3.40 N ATOM 0 H ASN A 6 9.714 -0.947 3.715 1.00 70.12 H new ATOM 0 HA ASN A 6 8.726 -3.010 5.321 1.00 53.13 H new ATOM 0 HB2 ASN A 6 8.752 -3.701 2.538 1.00 41.12 H new ATOM 0 HB3 ASN A 6 10.087 -4.550 3.293 1.00 41.12 H new ATOM 0 HD21 ASN A 6 8.097 -6.868 5.049 1.00 3.40 H new ATOM 0 HD22 ASN A 6 9.713 -6.244 4.701 1.00 3.40 H new ATOM 120 N GLY A 7 11.642 -2.165 4.088 1.00 22.41 N ATOM 121 CA GLY A 7 13.052 -2.057 4.416 1.00 72.03 C ATOM 122 C GLY A 7 13.317 -1.037 5.505 1.00 41.32 C ATOM 123 O GLY A 7 13.741 0.085 5.224 1.00 63.33 O ATOM 0 H GLY A 7 11.365 -1.696 3.226 1.00 22.41 H new ATOM 0 HA2 GLY A 7 13.423 -3.031 4.736 1.00 72.03 H new ATOM 0 HA3 GLY A 7 13.610 -1.782 3.521 1.00 72.03 H new ATOM 127 N ILE A 8 13.066 -1.424 6.751 1.00 73.45 N ATOM 128 CA ILE A 8 13.280 -0.535 7.885 1.00 53.51 C ATOM 129 C ILE A 8 14.732 -0.075 7.957 1.00 51.02 C ATOM 130 O ILE A 8 15.011 1.101 8.187 1.00 63.15 O ATOM 131 CB ILE A 8 12.902 -1.215 9.214 1.00 61.53 C ATOM 132 CG1 ILE A 8 11.440 -1.666 9.184 1.00 41.32 C ATOM 133 CG2 ILE A 8 13.147 -0.271 10.381 1.00 25.32 C ATOM 134 CD1 ILE A 8 11.265 -3.160 9.338 1.00 72.33 C ATOM 0 H ILE A 8 12.714 -2.348 7.000 1.00 73.45 H new ATOM 0 HA ILE A 8 12.634 0.330 7.733 1.00 53.51 H new ATOM 0 HB ILE A 8 13.531 -2.095 9.346 1.00 61.53 H new ATOM 0 HG12 ILE A 8 10.896 -1.161 9.982 1.00 41.32 H new ATOM 0 HG13 ILE A 8 10.990 -1.351 8.242 1.00 41.32 H new ATOM 0 HG21 ILE A 8 12.875 -0.766 11.313 1.00 25.32 H new ATOM 0 HG22 ILE A 8 14.201 0.005 10.411 1.00 25.32 H new ATOM 0 HG23 ILE A 8 12.541 0.626 10.257 1.00 25.32 H new ATOM 0 HD11 ILE A 8 10.204 -3.407 9.307 1.00 72.33 H new ATOM 0 HD12 ILE A 8 11.780 -3.672 8.526 1.00 72.33 H new ATOM 0 HD13 ILE A 8 11.684 -3.479 10.292 1.00 72.33 H new ATOM 146 N GLY A 9 15.654 -1.012 7.757 1.00 41.22 N ATOM 147 CA GLY A 9 17.067 -0.683 7.801 1.00 30.32 C ATOM 148 C GLY A 9 17.880 -1.484 6.803 1.00 10.40 C ATOM 149 O GLY A 9 19.085 -1.667 6.978 1.00 51.31 O ATOM 0 H GLY A 9 15.448 -1.992 7.565 1.00 41.22 H new ATOM 0 HA2 GLY A 9 17.196 0.380 7.600 1.00 30.32 H new ATOM 0 HA3 GLY A 9 17.448 -0.866 8.806 1.00 30.32 H new ATOM 153 N TYR A 10 17.220 -1.963 5.754 1.00 4.14 N ATOM 154 CA TYR A 10 17.889 -2.752 4.726 1.00 12.24 C ATOM 155 C TYR A 10 18.705 -1.858 3.798 1.00 5.45 C ATOM 156 O TYR A 10 19.922 -2.008 3.685 1.00 14.00 O ATOM 157 CB TYR A 10 16.863 -3.546 3.916 1.00 41.44 C ATOM 158 CG TYR A 10 16.294 -4.734 4.657 1.00 71.22 C ATOM 159 CD1 TYR A 10 15.542 -4.562 5.812 1.00 13.34 C ATOM 160 CD2 TYR A 10 16.509 -6.029 4.203 1.00 60.44 C ATOM 161 CE1 TYR A 10 15.020 -5.645 6.493 1.00 2.44 C ATOM 162 CE2 TYR A 10 15.990 -7.118 4.876 1.00 22.03 C ATOM 163 CZ TYR A 10 15.247 -6.921 6.021 1.00 13.42 C ATOM 164 OH TYR A 10 14.729 -8.003 6.696 1.00 4.50 O ATOM 0 H TYR A 10 16.223 -1.819 5.593 1.00 4.14 H new ATOM 0 HA TYR A 10 18.568 -3.446 5.221 1.00 12.24 H new ATOM 0 HB2 TYR A 10 16.047 -2.883 3.629 1.00 41.44 H new ATOM 0 HB3 TYR A 10 17.330 -3.893 2.994 1.00 41.44 H new ATOM 0 HD1 TYR A 10 15.362 -3.564 6.184 1.00 13.34 H new ATOM 0 HD2 TYR A 10 17.092 -6.187 3.308 1.00 60.44 H new ATOM 0 HE1 TYR A 10 14.438 -5.493 7.390 1.00 2.44 H new ATOM 0 HE2 TYR A 10 16.165 -8.118 4.508 1.00 22.03 H new ATOM 0 HH TYR A 10 14.980 -8.829 6.232 1.00 4.50 H new ATOM 174 N ALA A 11 18.027 -0.926 3.137 1.00 12.11 N ATOM 175 CA ALA A 11 18.688 -0.005 2.221 1.00 50.10 C ATOM 176 C ALA A 11 19.573 0.980 2.977 1.00 42.22 C ATOM 177 O ALA A 11 20.715 1.229 2.587 1.00 34.41 O ATOM 178 CB ALA A 11 17.657 0.741 1.387 1.00 10.32 C ATOM 0 H ALA A 11 17.020 -0.789 3.219 1.00 12.11 H new ATOM 0 HA ALA A 11 19.324 -0.588 1.555 1.00 50.10 H new ATOM 0 HB1 ALA A 11 18.165 1.425 0.707 1.00 10.32 H new ATOM 0 HB2 ALA A 11 17.069 0.027 0.810 1.00 10.32 H new ATOM 0 HB3 ALA A 11 16.997 1.306 2.045 1.00 10.32 H new ATOM 184 N ILE A 12 19.040 1.539 4.058 1.00 32.41 N ATOM 185 CA ILE A 12 19.782 2.496 4.868 1.00 43.30 C ATOM 186 C ILE A 12 21.050 1.868 5.438 1.00 53.32 C ATOM 187 O ILE A 12 22.133 2.445 5.354 1.00 50.34 O ATOM 188 CB ILE A 12 18.925 3.037 6.027 1.00 0.43 C ATOM 189 CG1 ILE A 12 17.552 3.476 5.514 1.00 42.34 C ATOM 190 CG2 ILE A 12 19.634 4.195 6.715 1.00 30.41 C ATOM 191 CD1 ILE A 12 16.418 2.601 5.998 1.00 73.21 C ATOM 0 H ILE A 12 18.096 1.345 4.393 1.00 32.41 H new ATOM 0 HA ILE A 12 20.052 3.322 4.211 1.00 43.30 H new ATOM 0 HB ILE A 12 18.782 2.239 6.756 1.00 0.43 H new ATOM 0 HG12 ILE A 12 17.367 4.503 5.828 1.00 42.34 H new ATOM 0 HG13 ILE A 12 17.563 3.473 4.424 1.00 42.34 H new ATOM 0 HG21 ILE A 12 19.016 4.567 7.532 1.00 30.41 H new ATOM 0 HG22 ILE A 12 20.590 3.853 7.110 1.00 30.41 H new ATOM 0 HG23 ILE A 12 19.805 4.996 5.996 1.00 30.41 H new ATOM 0 HD11 ILE A 12 15.475 2.971 5.595 1.00 73.21 H new ATOM 0 HD12 ILE A 12 16.579 1.577 5.661 1.00 73.21 H new ATOM 0 HD13 ILE A 12 16.381 2.623 7.087 1.00 73.21 H new ATOM 203 N GLY A 13 20.906 0.680 6.017 1.00 2.12 N ATOM 204 CA GLY A 13 22.048 -0.008 6.591 1.00 12.02 C ATOM 205 C GLY A 13 23.047 -0.450 5.540 1.00 35.42 C ATOM 206 O GLY A 13 24.241 -0.562 5.817 1.00 1.10 O ATOM 0 H GLY A 13 20.020 0.182 6.099 1.00 2.12 H new ATOM 0 HA2 GLY A 13 22.544 0.650 7.305 1.00 12.02 H new ATOM 0 HA3 GLY A 13 21.702 -0.879 7.148 1.00 12.02 H new ATOM 210 N TYR A 14 22.557 -0.705 4.332 1.00 45.33 N ATOM 211 CA TYR A 14 23.415 -1.142 3.237 1.00 41.35 C ATOM 212 C TYR A 14 24.559 -0.157 3.014 1.00 11.10 C ATOM 213 O TYR A 14 25.727 -0.543 2.977 1.00 72.14 O ATOM 214 CB TYR A 14 22.600 -1.292 1.951 1.00 33.32 C ATOM 215 CG TYR A 14 23.269 -2.158 0.907 1.00 11.44 C ATOM 216 CD1 TYR A 14 24.180 -1.616 0.008 1.00 34.43 C ATOM 217 CD2 TYR A 14 22.990 -3.516 0.820 1.00 51.25 C ATOM 218 CE1 TYR A 14 24.793 -2.403 -0.948 1.00 1.14 C ATOM 219 CE2 TYR A 14 23.600 -4.310 -0.132 1.00 73.10 C ATOM 220 CZ TYR A 14 24.500 -3.749 -1.013 1.00 62.14 C ATOM 221 OH TYR A 14 25.109 -4.537 -1.964 1.00 13.33 O ATOM 0 H TYR A 14 21.571 -0.617 4.086 1.00 45.33 H new ATOM 0 HA TYR A 14 23.839 -2.109 3.506 1.00 41.35 H new ATOM 0 HB2 TYR A 14 21.627 -1.718 2.195 1.00 33.32 H new ATOM 0 HB3 TYR A 14 22.418 -0.304 1.529 1.00 33.32 H new ATOM 0 HD1 TYR A 14 24.413 -0.562 0.058 1.00 34.43 H new ATOM 0 HD2 TYR A 14 22.285 -3.958 1.508 1.00 51.25 H new ATOM 0 HE1 TYR A 14 25.498 -1.967 -1.640 1.00 1.14 H new ATOM 0 HE2 TYR A 14 23.373 -5.365 -0.186 1.00 73.10 H new ATOM 0 HH TYR A 14 24.794 -5.461 -1.874 1.00 13.33 H new ATOM 231 N ALA A 15 24.213 1.118 2.868 1.00 63.15 N ATOM 232 CA ALA A 15 25.210 2.160 2.652 1.00 73.45 C ATOM 233 C ALA A 15 26.020 2.416 3.918 1.00 74.30 C ATOM 234 O ALA A 15 27.243 2.549 3.869 1.00 74.55 O ATOM 235 CB ALA A 15 24.539 3.443 2.183 1.00 20.51 C ATOM 0 H ALA A 15 23.250 1.454 2.895 1.00 63.15 H new ATOM 0 HA ALA A 15 25.896 1.817 1.877 1.00 73.45 H new ATOM 0 HB1 ALA A 15 25.295 4.212 2.026 1.00 20.51 H new ATOM 0 HB2 ALA A 15 24.011 3.257 1.248 1.00 20.51 H new ATOM 0 HB3 ALA A 15 23.830 3.780 2.939 1.00 20.51 H new ATOM 241 N PHE A 16 25.330 2.485 5.052 1.00 70.22 N ATOM 242 CA PHE A 16 25.986 2.727 6.332 1.00 75.13 C ATOM 243 C PHE A 16 27.132 1.744 6.550 1.00 43.30 C ATOM 244 O PHE A 16 28.224 2.130 6.965 1.00 22.23 O ATOM 245 CB PHE A 16 24.976 2.612 7.476 1.00 51.23 C ATOM 246 CG PHE A 16 24.596 3.936 8.075 1.00 20.01 C ATOM 247 CD1 PHE A 16 25.568 4.795 8.562 1.00 12.13 C ATOM 248 CD2 PHE A 16 23.267 4.321 8.151 1.00 44.52 C ATOM 249 CE1 PHE A 16 25.221 6.013 9.115 1.00 52.41 C ATOM 250 CE2 PHE A 16 22.914 5.539 8.702 1.00 23.20 C ATOM 251 CZ PHE A 16 23.893 6.386 9.184 1.00 54.32 C ATOM 0 H PHE A 16 24.317 2.377 5.111 1.00 70.22 H new ATOM 0 HA PHE A 16 26.395 3.737 6.317 1.00 75.13 H new ATOM 0 HB2 PHE A 16 24.077 2.117 7.108 1.00 51.23 H new ATOM 0 HB3 PHE A 16 25.394 1.976 8.256 1.00 51.23 H new ATOM 0 HD1 PHE A 16 26.608 4.510 8.509 1.00 12.13 H new ATOM 0 HD2 PHE A 16 22.498 3.662 7.776 1.00 44.52 H new ATOM 0 HE1 PHE A 16 25.988 6.673 9.493 1.00 52.41 H new ATOM 0 HE2 PHE A 16 21.875 5.828 8.755 1.00 23.20 H new ATOM 0 HZ PHE A 16 23.620 7.338 9.614 1.00 54.32 H new ATOM 261 N GLY A 17 26.875 0.471 6.267 1.00 73.21 N ATOM 262 CA GLY A 17 27.894 -0.548 6.439 1.00 73.11 C ATOM 263 C GLY A 17 29.103 -0.314 5.555 1.00 12.23 C ATOM 264 O GLY A 17 30.223 -0.672 5.917 1.00 60.40 O ATOM 0 H GLY A 17 25.979 0.127 5.922 1.00 73.21 H new ATOM 0 HA2 GLY A 17 28.209 -0.570 7.482 1.00 73.11 H new ATOM 0 HA3 GLY A 17 27.467 -1.526 6.215 1.00 73.11 H new ATOM 268 N ALA A 18 28.876 0.288 4.392 1.00 2.54 N ATOM 269 CA ALA A 18 29.956 0.570 3.455 1.00 41.31 C ATOM 270 C ALA A 18 30.799 1.751 3.927 1.00 74.44 C ATOM 271 O ALA A 18 32.027 1.719 3.852 1.00 70.31 O ATOM 272 CB ALA A 18 29.393 0.842 2.068 1.00 42.13 C ATOM 0 H ALA A 18 27.954 0.590 4.077 1.00 2.54 H new ATOM 0 HA ALA A 18 30.601 -0.307 3.408 1.00 41.31 H new ATOM 0 HB1 ALA A 18 30.211 1.051 1.378 1.00 42.13 H new ATOM 0 HB2 ALA A 18 28.841 -0.032 1.722 1.00 42.13 H new ATOM 0 HB3 ALA A 18 28.724 1.702 2.109 1.00 42.13 H new ATOM 278 N VAL A 19 30.130 2.792 4.412 1.00 44.20 N ATOM 279 CA VAL A 19 30.818 3.983 4.896 1.00 0.23 C ATOM 280 C VAL A 19 31.872 3.624 5.937 1.00 24.12 C ATOM 281 O VAL A 19 32.869 4.329 6.094 1.00 72.42 O ATOM 282 CB VAL A 19 29.829 4.992 5.510 1.00 31.45 C ATOM 283 CG1 VAL A 19 30.576 6.165 6.127 1.00 72.42 C ATOM 284 CG2 VAL A 19 28.838 5.472 4.461 1.00 70.10 C ATOM 0 H VAL A 19 29.113 2.835 4.480 1.00 44.20 H new ATOM 0 HA VAL A 19 31.304 4.440 4.034 1.00 0.23 H new ATOM 0 HB VAL A 19 29.271 4.492 6.301 1.00 31.45 H new ATOM 0 HG11 VAL A 19 29.861 6.867 6.556 1.00 72.42 H new ATOM 0 HG12 VAL A 19 31.241 5.801 6.910 1.00 72.42 H new ATOM 0 HG13 VAL A 19 31.162 6.668 5.358 1.00 72.42 H new ATOM 0 HG21 VAL A 19 28.147 6.184 4.912 1.00 70.10 H new ATOM 0 HG22 VAL A 19 29.377 5.956 3.646 1.00 70.10 H new ATOM 0 HG23 VAL A 19 28.279 4.621 4.072 1.00 70.10 H new ATOM 294 N GLU A 20 31.645 2.522 6.646 1.00 43.40 N ATOM 295 CA GLU A 20 32.577 2.070 7.673 1.00 75.13 C ATOM 296 C GLU A 20 33.811 1.430 7.044 1.00 51.12 C ATOM 297 O GLU A 20 34.942 1.731 7.426 1.00 51.24 O ATOM 298 CB GLU A 20 31.892 1.072 8.609 1.00 24.22 C ATOM 299 CG GLU A 20 30.436 1.400 8.889 1.00 14.35 C ATOM 300 CD GLU A 20 29.986 0.934 10.260 1.00 34.43 C ATOM 301 OE1 GLU A 20 30.657 0.052 10.836 1.00 22.01 O ATOM 302 OE2 GLU A 20 28.963 1.449 10.757 1.00 54.20 O ATOM 0 H GLU A 20 30.825 1.927 6.528 1.00 43.40 H new ATOM 0 HA GLU A 20 32.894 2.939 8.249 1.00 75.13 H new ATOM 0 HB2 GLU A 20 31.953 0.076 8.171 1.00 24.22 H new ATOM 0 HB3 GLU A 20 32.436 1.040 9.553 1.00 24.22 H new ATOM 0 HG2 GLU A 20 30.288 2.477 8.809 1.00 14.35 H new ATOM 0 HG3 GLU A 20 29.810 0.935 8.128 1.00 14.35 H new ATOM 309 N ARG A 21 33.585 0.545 6.078 1.00 14.42 N ATOM 310 CA ARG A 21 34.677 -0.139 5.397 1.00 3.33 C ATOM 311 C ARG A 21 35.601 0.862 4.709 1.00 13.53 C ATOM 312 O ARG A 21 36.799 0.620 4.567 1.00 52.43 O ATOM 313 CB ARG A 21 34.126 -1.129 4.370 1.00 31.43 C ATOM 314 CG ARG A 21 34.038 -2.556 4.887 1.00 61.24 C ATOM 315 CD ARG A 21 32.593 -3.003 5.045 1.00 24.41 C ATOM 316 NE ARG A 21 32.474 -4.458 5.105 1.00 0.20 N ATOM 317 CZ ARG A 21 31.421 -5.088 5.613 1.00 71.43 C ATOM 318 NH1 ARG A 21 30.401 -4.396 6.101 1.00 4.24 N ATOM 319 NH2 ARG A 21 31.386 -6.415 5.632 1.00 51.33 N ATOM 0 H ARG A 21 32.655 0.285 5.750 1.00 14.42 H new ATOM 0 HA ARG A 21 35.253 -0.684 6.145 1.00 3.33 H new ATOM 0 HB2 ARG A 21 33.134 -0.802 4.059 1.00 31.43 H new ATOM 0 HB3 ARG A 21 34.760 -1.111 3.484 1.00 31.43 H new ATOM 0 HG2 ARG A 21 34.554 -3.226 4.199 1.00 61.24 H new ATOM 0 HG3 ARG A 21 34.550 -2.629 5.847 1.00 61.24 H new ATOM 0 HD2 ARG A 21 32.176 -2.567 5.953 1.00 24.41 H new ATOM 0 HD3 ARG A 21 32.003 -2.625 4.210 1.00 24.41 H new ATOM 0 HE ARG A 21 33.241 -5.020 4.737 1.00 0.20 H new ATOM 0 HH11 ARG A 21 30.423 -3.376 6.087 1.00 4.24 H new ATOM 0 HH12 ARG A 21 29.594 -4.883 6.490 1.00 4.24 H new ATOM 0 HH21 ARG A 21 32.168 -6.951 5.256 1.00 51.33 H new ATOM 0 HH22 ARG A 21 30.577 -6.898 6.022 1.00 51.33 H new ATOM 333 N ALA A 22 35.034 1.987 4.284 1.00 1.13 N ATOM 334 CA ALA A 22 35.806 3.025 3.613 1.00 43.11 C ATOM 335 C ALA A 22 36.976 3.485 4.477 1.00 60.44 C ATOM 336 O ALA A 22 38.116 3.544 4.015 1.00 12.31 O ATOM 337 CB ALA A 22 34.912 4.205 3.262 1.00 74.31 C ATOM 0 H ALA A 22 34.043 2.202 4.393 1.00 1.13 H new ATOM 0 HA ALA A 22 36.211 2.603 2.693 1.00 43.11 H new ATOM 0 HB1 ALA A 22 35.502 4.972 2.761 1.00 74.31 H new ATOM 0 HB2 ALA A 22 34.113 3.872 2.599 1.00 74.31 H new ATOM 0 HB3 ALA A 22 34.479 4.617 4.173 1.00 74.31 H new ATOM 343 N VAL A 23 36.687 3.809 5.733 1.00 54.23 N ATOM 344 CA VAL A 23 37.715 4.263 6.661 1.00 12.24 C ATOM 345 C VAL A 23 38.489 3.085 7.243 1.00 41.55 C ATOM 346 O VAL A 23 39.672 3.204 7.564 1.00 43.01 O ATOM 347 CB VAL A 23 37.107 5.083 7.815 1.00 51.11 C ATOM 348 CG1 VAL A 23 38.175 5.933 8.486 1.00 15.43 C ATOM 349 CG2 VAL A 23 35.964 5.950 7.307 1.00 24.14 C ATOM 0 H VAL A 23 35.749 3.765 6.131 1.00 54.23 H new ATOM 0 HA VAL A 23 38.396 4.897 6.093 1.00 12.24 H new ATOM 0 HB VAL A 23 36.707 4.393 8.558 1.00 51.11 H new ATOM 0 HG11 VAL A 23 37.727 6.505 9.299 1.00 15.43 H new ATOM 0 HG12 VAL A 23 38.957 5.287 8.885 1.00 15.43 H new ATOM 0 HG13 VAL A 23 38.607 6.617 7.756 1.00 15.43 H new ATOM 0 HG21 VAL A 23 35.546 6.523 8.135 1.00 24.14 H new ATOM 0 HG22 VAL A 23 36.337 6.634 6.545 1.00 24.14 H new ATOM 0 HG23 VAL A 23 35.189 5.315 6.877 1.00 24.14 H new ATOM 359 N LEU A 24 37.815 1.949 7.375 1.00 73.34 N ATOM 360 CA LEU A 24 38.439 0.747 7.917 1.00 43.10 C ATOM 361 C LEU A 24 39.716 0.406 7.156 1.00 44.33 C ATOM 362 O LEU A 24 40.721 0.018 7.751 1.00 40.45 O ATOM 363 CB LEU A 24 37.465 -0.431 7.854 1.00 1.45 C ATOM 364 CG LEU A 24 37.440 -1.347 9.078 1.00 25.02 C ATOM 365 CD1 LEU A 24 36.193 -1.093 9.910 1.00 2.14 C ATOM 366 CD2 LEU A 24 37.512 -2.806 8.653 1.00 20.41 C ATOM 0 H LEU A 24 36.836 1.834 7.114 1.00 73.34 H new ATOM 0 HA LEU A 24 38.698 0.941 8.958 1.00 43.10 H new ATOM 0 HB2 LEU A 24 36.460 -0.038 7.699 1.00 1.45 H new ATOM 0 HB3 LEU A 24 37.711 -1.033 6.979 1.00 1.45 H new ATOM 0 HG LEU A 24 38.312 -1.125 9.692 1.00 25.02 H new ATOM 0 HD11 LEU A 24 36.193 -1.754 10.777 1.00 2.14 H new ATOM 0 HD12 LEU A 24 36.184 -0.056 10.245 1.00 2.14 H new ATOM 0 HD13 LEU A 24 35.307 -1.287 9.306 1.00 2.14 H new ATOM 0 HD21 LEU A 24 37.493 -3.444 9.537 1.00 20.41 H new ATOM 0 HD22 LEU A 24 36.659 -3.042 8.017 1.00 20.41 H new ATOM 0 HD23 LEU A 24 38.436 -2.979 8.100 1.00 20.41 H new ATOM 378 N GLY A 25 39.670 0.556 5.835 1.00 3.03 N ATOM 379 CA GLY A 25 40.830 0.262 5.014 1.00 23.14 C ATOM 380 C GLY A 25 41.675 1.491 4.743 1.00 24.24 C ATOM 381 O GLY A 25 42.465 1.514 3.800 1.00 13.21 O ATOM 0 H GLY A 25 38.850 0.876 5.319 1.00 3.03 H new ATOM 0 HA2 GLY A 25 41.440 -0.493 5.510 1.00 23.14 H new ATOM 0 HA3 GLY A 25 40.502 -0.166 4.067 1.00 23.14 H new ATOM 385 N GLY A 26 41.509 2.517 5.573 1.00 73.32 N ATOM 386 CA GLY A 26 42.268 3.741 5.400 1.00 50.31 C ATOM 387 C GLY A 26 42.888 4.227 6.695 1.00 21.30 C ATOM 388 O GLY A 26 43.653 3.504 7.334 1.00 40.21 O ATOM 0 H GLY A 26 40.862 2.522 6.362 1.00 73.32 H new ATOM 0 HA2 GLY A 26 43.055 3.576 4.664 1.00 50.31 H new ATOM 0 HA3 GLY A 26 41.615 4.516 5.000 1.00 50.31 H new ATOM 392 N SER A 27 42.559 5.455 7.083 1.00 65.21 N ATOM 393 CA SER A 27 43.094 6.038 8.308 1.00 40.33 C ATOM 394 C SER A 27 42.861 5.112 9.498 1.00 52.25 C ATOM 395 O SER A 27 41.910 4.330 9.512 1.00 1.24 O ATOM 396 CB SER A 27 42.449 7.400 8.573 1.00 40.02 C ATOM 397 OG SER A 27 43.403 8.332 9.053 1.00 61.54 O ATOM 0 H SER A 27 41.925 6.065 6.567 1.00 65.21 H new ATOM 0 HA SER A 27 44.168 6.171 8.179 1.00 40.33 H new ATOM 0 HB2 SER A 27 41.998 7.777 7.655 1.00 40.02 H new ATOM 0 HB3 SER A 27 41.645 7.290 9.301 1.00 40.02 H new ATOM 0 HG SER A 27 42.966 9.194 9.213 1.00 61.54 H new ATOM 403 N ARG A 28 43.736 5.207 10.493 1.00 32.23 N ATOM 404 CA ARG A 28 43.627 4.377 11.687 1.00 10.44 C ATOM 405 C ARG A 28 44.541 4.895 12.794 1.00 64.21 C ATOM 406 O ARG A 28 45.764 4.895 12.653 1.00 64.01 O ATOM 407 CB ARG A 28 43.977 2.925 11.359 1.00 65.11 C ATOM 408 CG ARG A 28 43.810 1.977 12.535 1.00 1.13 C ATOM 409 CD ARG A 28 43.391 0.589 12.077 1.00 12.10 C ATOM 410 NE ARG A 28 44.539 -0.289 11.869 1.00 42.10 N ATOM 411 CZ ARG A 28 44.443 -1.608 11.745 1.00 52.13 C ATOM 412 NH1 ARG A 28 43.257 -2.198 11.807 1.00 62.12 N ATOM 413 NH2 ARG A 28 45.534 -2.339 11.557 1.00 20.34 N ATOM 0 H ARG A 28 44.528 5.850 10.497 1.00 32.23 H new ATOM 0 HA ARG A 28 42.596 4.424 12.039 1.00 10.44 H new ATOM 0 HB2 ARG A 28 43.347 2.585 10.537 1.00 65.11 H new ATOM 0 HB3 ARG A 28 45.009 2.879 11.010 1.00 65.11 H new ATOM 0 HG2 ARG A 28 44.748 1.911 13.087 1.00 1.13 H new ATOM 0 HG3 ARG A 28 43.063 2.376 13.222 1.00 1.13 H new ATOM 0 HD2 ARG A 28 42.727 0.147 12.820 1.00 12.10 H new ATOM 0 HD3 ARG A 28 42.823 0.669 11.150 1.00 12.10 H new ATOM 0 HE ARG A 28 45.466 0.134 11.816 1.00 42.10 H new ATOM 0 HH11 ARG A 28 42.416 -1.639 11.950 1.00 62.12 H new ATOM 0 HH12 ARG A 28 43.186 -3.211 11.711 1.00 62.12 H new ATOM 0 HH21 ARG A 28 46.448 -1.888 11.508 1.00 20.34 H new ATOM 0 HH22 ARG A 28 45.459 -3.352 11.462 1.00 20.34 H new ATOM 427 N ASP A 29 43.940 5.335 13.894 1.00 70.04 N ATOM 428 CA ASP A 29 44.700 5.855 15.025 1.00 73.33 C ATOM 429 C ASP A 29 43.768 6.291 16.151 1.00 53.44 C ATOM 430 O ASP A 29 42.648 6.739 15.904 1.00 15.43 O ATOM 431 CB ASP A 29 45.572 7.031 14.583 1.00 24.42 C ATOM 432 CG ASP A 29 47.051 6.762 14.784 1.00 32.20 C ATOM 433 OD1 ASP A 29 47.533 6.921 15.925 1.00 52.22 O ATOM 434 OD2 ASP A 29 47.726 6.393 13.800 1.00 22.22 O ATOM 0 H ASP A 29 42.929 5.342 14.027 1.00 70.04 H new ATOM 0 HA ASP A 29 45.342 5.057 15.398 1.00 73.33 H new ATOM 0 HB2 ASP A 29 45.384 7.244 13.531 1.00 24.42 H new ATOM 0 HB3 ASP A 29 45.288 7.921 15.144 1.00 24.42 H new ATOM 439 N TYR A 30 44.237 6.157 17.386 1.00 62.11 N ATOM 440 CA TYR A 30 43.445 6.534 18.550 1.00 15.31 C ATOM 441 C TYR A 30 43.381 8.051 18.697 1.00 15.41 C ATOM 442 O TYR A 30 42.312 8.652 18.594 1.00 73.45 O ATOM 443 CB TYR A 30 44.033 5.912 19.817 1.00 4.34 C ATOM 444 CG TYR A 30 44.391 4.451 19.665 1.00 42.21 C ATOM 445 CD1 TYR A 30 43.413 3.499 19.406 1.00 41.20 C ATOM 446 CD2 TYR A 30 45.708 4.023 19.779 1.00 62.12 C ATOM 447 CE1 TYR A 30 43.736 2.163 19.267 1.00 54.22 C ATOM 448 CE2 TYR A 30 46.040 2.689 19.640 1.00 42.24 C ATOM 449 CZ TYR A 30 45.050 1.763 19.384 1.00 4.21 C ATOM 450 OH TYR A 30 45.376 0.433 19.245 1.00 50.54 O ATOM 0 H TYR A 30 45.163 5.790 17.607 1.00 62.11 H new ATOM 0 HA TYR A 30 42.432 6.158 18.406 1.00 15.31 H new ATOM 0 HB2 TYR A 30 44.926 6.468 20.104 1.00 4.34 H new ATOM 0 HB3 TYR A 30 43.316 6.019 20.631 1.00 4.34 H new ATOM 0 HD1 TYR A 30 42.383 3.809 19.312 1.00 41.20 H new ATOM 0 HD2 TYR A 30 46.485 4.745 19.980 1.00 62.12 H new ATOM 0 HE1 TYR A 30 42.963 1.436 19.068 1.00 54.22 H new ATOM 0 HE2 TYR A 30 47.069 2.373 19.731 1.00 42.24 H new ATOM 0 HH TYR A 30 46.343 0.320 19.355 1.00 50.54 H new ATOM 460 N ASN A 31 44.534 8.665 18.939 1.00 45.13 N ATOM 461 CA ASN A 31 44.611 10.113 19.100 1.00 22.51 C ATOM 462 C ASN A 31 46.048 10.556 19.359 1.00 30.43 C ATOM 463 O ASN A 31 46.578 11.421 18.663 1.00 50.34 O ATOM 464 CB ASN A 31 43.710 10.567 20.250 1.00 23.23 C ATOM 465 CG ASN A 31 43.716 9.589 21.410 1.00 53.42 C ATOM 466 OD1 ASN A 31 44.654 9.558 22.206 1.00 45.44 O ATOM 467 ND2 ASN A 31 42.664 8.784 21.510 1.00 42.52 N ATOM 0 H ASN A 31 45.428 8.183 19.028 1.00 45.13 H new ATOM 0 HA ASN A 31 44.269 10.576 18.174 1.00 22.51 H new ATOM 0 HB2 ASN A 31 44.039 11.545 20.601 1.00 23.23 H new ATOM 0 HB3 ASN A 31 42.690 10.686 19.884 1.00 23.23 H new ATOM 0 HD21 ASN A 31 42.611 8.105 22.270 1.00 42.52 H new ATOM 0 HD22 ASN A 31 41.909 8.845 20.827 1.00 42.52 H new ATOM 474 N LYS A 32 46.674 9.955 20.366 1.00 12.30 N ATOM 475 CA LYS A 32 48.050 10.285 20.718 1.00 51.14 C ATOM 476 C LYS A 32 49.033 9.568 19.798 1.00 22.44 C ATOM 477 O LYS A 32 50.008 10.159 19.333 1.00 31.12 O ATOM 478 CB LYS A 32 48.330 9.909 22.174 1.00 11.24 C ATOM 479 CG LYS A 32 49.303 10.847 22.868 1.00 31.32 C ATOM 480 CD LYS A 32 49.710 10.317 24.233 1.00 2.41 C ATOM 481 CE LYS A 32 51.077 9.651 24.187 1.00 35.43 C ATOM 482 NZ LYS A 32 51.668 9.503 25.546 1.00 15.11 N ATOM 0 H LYS A 32 46.250 9.237 20.953 1.00 12.30 H new ATOM 0 HA LYS A 32 48.183 11.360 20.596 1.00 51.14 H new ATOM 0 HB2 LYS A 32 47.390 9.901 22.726 1.00 11.24 H new ATOM 0 HB3 LYS A 32 48.729 8.895 22.208 1.00 11.24 H new ATOM 0 HG2 LYS A 32 50.190 10.977 22.248 1.00 31.32 H new ATOM 0 HG3 LYS A 32 48.845 11.830 22.980 1.00 31.32 H new ATOM 0 HD2 LYS A 32 49.727 11.136 24.952 1.00 2.41 H new ATOM 0 HD3 LYS A 32 48.967 9.601 24.583 1.00 2.41 H new ATOM 0 HE2 LYS A 32 50.987 8.670 23.721 1.00 35.43 H new ATOM 0 HE3 LYS A 32 51.747 10.241 23.562 1.00 35.43 H new ATOM 0 HZ1 LYS A 32 52.599 9.045 25.472 1.00 15.11 H new ATOM 0 HZ2 LYS A 32 51.777 10.441 25.981 1.00 15.11 H new ATOM 0 HZ3 LYS A 32 51.041 8.919 26.136 1.00 15.11 H new TER 496 LYS A 32