USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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= -1.54 K(o=-1.5,f=-0.56) 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= -0.604 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0574 K(o=-0.057,f=-0.76) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.658 0.811 5.263 1.00 11.00 N ATOM 2 CA ARG A 1 0.803 1.898 5.708 1.00 3.05 C ATOM 3 C ARG A 1 0.359 2.748 4.515 1.00 62.23 C ATOM 4 O ARG A 1 0.882 3.839 4.298 1.00 11.32 O ATOM 5 CB ARG A 1 1.526 2.790 6.720 1.00 63.51 C ATOM 6 CG ARG A 1 0.556 3.312 7.782 1.00 15.45 C ATOM 7 CD ARG A 1 0.861 4.769 8.132 1.00 74.13 C ATOM 8 NE ARG A 1 0.788 4.964 9.598 1.00 4.54 N ATOM 9 CZ ARG A 1 -0.346 5.266 10.266 1.00 42.31 C ATOM 10 NH1 ARG A 1 -1.514 5.411 9.604 1.00 24.14 N ATOM 11 NH2 ARG A 1 -0.296 5.417 11.576 1.00 61.35 N ATOM 0 H1 ARG A 1 1.952 0.242 6.083 1.00 11.00 H new ATOM 0 H2 ARG A 1 1.136 0.210 4.594 1.00 11.00 H new ATOM 0 H3 ARG A 1 2.500 1.201 4.793 1.00 11.00 H new ATOM 0 HA ARG A 1 -0.070 1.456 6.189 1.00 3.05 H new ATOM 0 HB2 ARG A 1 2.327 2.227 7.199 1.00 63.51 H new ATOM 0 HB3 ARG A 1 1.991 3.629 6.203 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -0.468 3.228 7.417 1.00 15.45 H new ATOM 0 HG3 ARG A 1 0.627 2.696 8.679 1.00 15.45 H new ATOM 0 HD2 ARG A 1 1.853 5.038 7.770 1.00 74.13 H new ATOM 0 HD3 ARG A 1 0.150 5.428 7.633 1.00 74.13 H new ATOM 0 HE ARG A 1 1.648 4.864 10.137 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -1.544 5.292 8.591 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -2.366 5.639 10.117 1.00 24.14 H new ATOM 0 HH21 ARG A 1 0.590 5.306 12.069 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -1.143 5.645 12.096 1.00 61.35 H new ATOM 24 N ARG A 2 -0.601 2.215 3.775 1.00 41.43 N ATOM 25 CA ARG A 2 -1.121 2.911 2.609 1.00 63.22 C ATOM 26 C ARG A 2 -2.287 2.129 2.001 1.00 1.13 C ATOM 27 O ARG A 2 -2.377 1.991 0.782 1.00 64.44 O ATOM 28 CB ARG A 2 -0.033 3.098 1.550 1.00 43.10 C ATOM 29 CG ARG A 2 -0.560 3.907 0.362 1.00 31.32 C ATOM 30 CD ARG A 2 0.409 5.032 -0.009 1.00 40.13 C ATOM 31 NE ARG A 2 0.115 6.238 0.797 1.00 73.30 N ATOM 32 CZ ARG A 2 0.767 7.413 0.665 1.00 61.02 C ATOM 33 NH1 ARG A 2 1.757 7.549 -0.242 1.00 71.34 N ATOM 34 NH2 ARG A 2 0.421 8.427 1.437 1.00 73.11 N ATOM 0 H ARG A 2 -1.033 1.310 3.959 1.00 41.43 H new ATOM 0 HA ARG A 2 -1.468 3.892 2.934 1.00 63.22 H new ATOM 0 HB2 ARG A 2 0.825 3.607 1.990 1.00 43.10 H new ATOM 0 HB3 ARG A 2 0.316 2.125 1.206 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -0.704 3.249 -0.495 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -1.535 4.328 0.608 1.00 31.32 H new ATOM 0 HD2 ARG A 2 1.436 4.710 0.164 1.00 40.13 H new ATOM 0 HD3 ARG A 2 0.322 5.263 -1.071 1.00 40.13 H new ATOM 0 HE ARG A 2 -0.626 6.178 1.495 1.00 73.30 H new ATOM 0 HH11 ARG A 2 2.018 6.761 -0.834 1.00 71.34 H new ATOM 0 HH12 ARG A 2 2.244 8.440 -0.335 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -0.328 8.316 2.120 1.00 73.11 H new ATOM 0 HH22 ARG A 2 0.903 9.322 1.350 1.00 73.11 H new ATOM 47 N SER A 3 -3.151 1.639 2.877 1.00 44.33 N ATOM 48 CA SER A 3 -4.308 0.876 2.442 1.00 53.52 C ATOM 49 C SER A 3 -3.854 -0.409 1.745 1.00 64.14 C ATOM 50 O SER A 3 -4.643 -1.062 1.064 1.00 44.14 O ATOM 51 CB SER A 3 -5.194 1.702 1.506 1.00 21.51 C ATOM 52 OG SER A 3 -6.088 2.547 2.226 1.00 64.01 O ATOM 0 H SER A 3 -3.073 1.756 3.887 1.00 44.33 H new ATOM 0 HA SER A 3 -4.898 0.618 3.322 1.00 53.52 H new ATOM 0 HB2 SER A 3 -4.566 2.310 0.855 1.00 21.51 H new ATOM 0 HB3 SER A 3 -5.766 1.033 0.863 1.00 21.51 H new ATOM 0 HG SER A 3 -6.635 3.059 1.594 1.00 64.01 H new ATOM 58 N ARG A 4 -2.585 -0.734 1.940 1.00 13.22 N ATOM 59 CA ARG A 4 -2.017 -1.929 1.340 1.00 4.11 C ATOM 60 C ARG A 4 -2.323 -3.154 2.203 1.00 41.40 C ATOM 61 O ARG A 4 -2.062 -4.285 1.797 1.00 54.52 O ATOM 62 CB ARG A 4 -0.502 -1.795 1.175 1.00 61.45 C ATOM 63 CG ARG A 4 -0.048 -2.335 -0.183 1.00 71.32 C ATOM 64 CD ARG A 4 0.721 -3.647 -0.022 1.00 31.44 C ATOM 65 NE ARG A 4 1.827 -3.709 -1.004 1.00 64.34 N ATOM 66 CZ ARG A 4 2.997 -3.049 -0.869 1.00 31.53 C ATOM 67 NH1 ARG A 4 3.222 -2.268 0.209 1.00 12.51 N ATOM 68 NH2 ARG A 4 3.915 -3.176 -1.808 1.00 73.10 N ATOM 0 H ARG A 4 -1.933 -0.190 2.506 1.00 13.22 H new ATOM 0 HA ARG A 4 -2.469 -2.053 0.356 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.214 -0.748 1.269 1.00 61.45 H new ATOM 0 HB3 ARG A 4 0.004 -2.338 1.974 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -0.915 -2.494 -0.824 1.00 71.32 H new ATOM 0 HG3 ARG A 4 0.583 -1.598 -0.679 1.00 71.32 H new ATOM 0 HD2 ARG A 4 1.118 -3.724 0.990 1.00 31.44 H new ATOM 0 HD3 ARG A 4 0.048 -4.492 -0.166 1.00 31.44 H new ATOM 0 HE ARG A 4 1.697 -4.287 -1.835 1.00 64.34 H new ATOM 0 HH11 ARG A 4 2.505 -2.173 0.929 1.00 12.51 H new ATOM 0 HH12 ARG A 4 4.109 -1.773 0.304 1.00 12.51 H new ATOM 0 HH21 ARG A 4 3.735 -3.766 -2.620 1.00 73.10 H new ATOM 0 HH22 ARG A 4 4.804 -2.684 -1.722 1.00 73.10 H new ATOM 81 N LYS A 5 -2.873 -2.888 3.378 1.00 31.13 N ATOM 82 CA LYS A 5 -3.218 -3.954 4.303 1.00 25.30 C ATOM 83 C LYS A 5 -4.640 -4.437 4.009 1.00 52.43 C ATOM 84 O LYS A 5 -4.860 -5.625 3.777 1.00 44.23 O ATOM 85 CB LYS A 5 -3.009 -3.499 5.749 1.00 65.21 C ATOM 86 CG LYS A 5 -1.522 -3.482 6.108 1.00 51.12 C ATOM 87 CD LYS A 5 -1.108 -2.117 6.665 1.00 42.22 C ATOM 88 CE LYS A 5 0.259 -2.195 7.346 1.00 72.30 C ATOM 89 NZ LYS A 5 0.119 -2.688 8.735 1.00 50.31 N ATOM 0 H LYS A 5 -3.089 -1.948 3.711 1.00 31.13 H new ATOM 0 HA LYS A 5 -2.555 -4.808 4.164 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -3.431 -2.503 5.886 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -3.543 -4.167 6.425 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -1.313 -4.258 6.844 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -0.928 -3.713 5.224 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -1.075 -1.386 5.858 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -1.855 -1.770 7.379 1.00 42.22 H new ATOM 0 HE2 LYS A 5 0.915 -2.859 6.783 1.00 72.30 H new ATOM 0 HE3 LYS A 5 0.727 -1.211 7.349 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 1.056 -2.735 9.183 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -0.490 -2.040 9.274 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -0.308 -3.636 8.725 1.00 50.31 H new ATOM 102 N ASN A 6 -5.567 -3.491 4.031 1.00 23.22 N ATOM 103 CA ASN A 6 -6.962 -3.805 3.769 1.00 41.53 C ATOM 104 C ASN A 6 -7.220 -3.750 2.263 1.00 3.14 C ATOM 105 O ASN A 6 -7.104 -4.760 1.571 1.00 51.33 O ATOM 106 CB ASN A 6 -7.890 -2.795 4.446 1.00 43.31 C ATOM 107 CG ASN A 6 -8.341 -3.297 5.819 1.00 34.01 C ATOM 108 OD1 ASN A 6 -7.730 -3.026 6.839 1.00 44.12 O ATOM 109 ND2 ASN A 6 -9.442 -4.043 5.788 1.00 51.31 N ATOM 0 H ASN A 6 -5.380 -2.507 4.226 1.00 23.22 H new ATOM 0 HA ASN A 6 -7.163 -4.801 4.164 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -7.376 -1.840 4.555 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -8.761 -2.618 3.816 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -9.823 -4.426 6.653 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -9.905 -4.232 4.899 1.00 51.31 H new ATOM 116 N GLY A 7 -7.565 -2.558 1.798 1.00 4.03 N ATOM 117 CA GLY A 7 -7.840 -2.357 0.385 1.00 10.12 C ATOM 118 C GLY A 7 -9.330 -2.535 0.086 1.00 55.24 C ATOM 119 O GLY A 7 -9.857 -1.925 -0.844 1.00 35.53 O ATOM 0 H GLY A 7 -7.660 -1.722 2.374 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -7.523 -1.358 0.088 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -7.260 -3.065 -0.207 1.00 10.12 H new ATOM 123 N ILE A 8 -9.966 -3.373 0.891 1.00 13.44 N ATOM 124 CA ILE A 8 -11.385 -3.639 0.724 1.00 34.31 C ATOM 125 C ILE A 8 -12.143 -3.124 1.949 1.00 71.33 C ATOM 126 O ILE A 8 -13.264 -2.632 1.827 1.00 42.31 O ATOM 127 CB ILE A 8 -11.621 -5.123 0.433 1.00 64.54 C ATOM 128 CG1 ILE A 8 -12.753 -5.310 -0.579 1.00 4.34 C ATOM 129 CG2 ILE A 8 -11.873 -5.901 1.726 1.00 1.41 C ATOM 130 CD1 ILE A 8 -12.212 -5.324 -2.011 1.00 60.33 C ATOM 0 H ILE A 8 -9.525 -3.877 1.661 1.00 13.44 H new ATOM 0 HA ILE A 8 -11.775 -3.102 -0.141 1.00 34.31 H new ATOM 0 HB ILE A 8 -10.716 -5.531 -0.018 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -13.277 -6.244 -0.375 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -13.480 -4.506 -0.469 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -12.038 -6.953 1.492 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -11.008 -5.807 2.382 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -12.753 -5.499 2.227 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -13.037 -5.458 -2.710 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -11.710 -4.379 -2.219 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -11.503 -6.144 -2.124 1.00 60.33 H new ATOM 142 N GLY A 9 -11.502 -3.255 3.101 1.00 23.40 N ATOM 143 CA GLY A 9 -12.102 -2.809 4.346 1.00 64.01 C ATOM 144 C GLY A 9 -12.236 -1.285 4.376 1.00 23.31 C ATOM 145 O GLY A 9 -13.141 -0.750 5.016 1.00 23.42 O ATOM 0 H GLY A 9 -10.573 -3.664 3.198 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -13.084 -3.266 4.465 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.493 -3.141 5.187 1.00 64.01 H new ATOM 149 N TYR A 10 -11.323 -0.629 3.675 1.00 32.14 N ATOM 150 CA TYR A 10 -11.329 0.823 3.613 1.00 31.33 C ATOM 151 C TYR A 10 -12.505 1.331 2.777 1.00 62.51 C ATOM 152 O TYR A 10 -13.076 2.379 3.075 1.00 4.42 O ATOM 153 CB TYR A 10 -10.021 1.220 2.926 1.00 75.02 C ATOM 154 CG TYR A 10 -10.149 1.433 1.417 1.00 35.32 C ATOM 155 CD1 TYR A 10 -10.853 2.517 0.931 1.00 11.53 C ATOM 156 CD2 TYR A 10 -9.564 0.542 0.541 1.00 52.11 C ATOM 157 CE1 TYR A 10 -10.974 2.717 -0.491 1.00 34.52 C ATOM 158 CE2 TYR A 10 -9.685 0.743 -0.879 1.00 55.12 C ATOM 159 CZ TYR A 10 -10.385 1.821 -1.325 1.00 42.22 C ATOM 160 OH TYR A 10 -10.499 2.010 -2.667 1.00 65.41 O ATOM 0 H TYR A 10 -10.574 -1.076 3.145 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.424 1.250 4.611 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.648 2.137 3.381 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -9.276 0.446 3.111 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -11.312 3.214 1.616 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -9.015 -0.307 0.921 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -11.521 3.561 -0.885 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -9.230 0.054 -1.575 1.00 55.12 H new ATOM 0 HH TYR A 10 -10.027 1.293 -3.140 1.00 65.41 H new ATOM 170 N ALA A 11 -12.831 0.566 1.745 1.00 62.43 N ATOM 171 CA ALA A 11 -13.928 0.926 0.864 1.00 51.34 C ATOM 172 C ALA A 11 -15.223 1.006 1.675 1.00 31.44 C ATOM 173 O ALA A 11 -15.889 2.041 1.689 1.00 51.04 O ATOM 174 CB ALA A 11 -14.018 -0.087 -0.280 1.00 34.10 C ATOM 0 H ALA A 11 -12.354 -0.302 1.500 1.00 62.43 H new ATOM 0 HA ALA A 11 -13.757 1.906 0.419 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.841 0.183 -0.941 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.085 -0.084 -0.843 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.192 -1.082 0.128 1.00 34.10 H new ATOM 180 N ILE A 12 -15.542 -0.100 2.331 1.00 10.41 N ATOM 181 CA ILE A 12 -16.745 -0.168 3.143 1.00 0.11 C ATOM 182 C ILE A 12 -16.621 0.810 4.313 1.00 73.14 C ATOM 183 O ILE A 12 -17.608 1.415 4.728 1.00 4.51 O ATOM 184 CB ILE A 12 -17.021 -1.610 3.572 1.00 54.43 C ATOM 185 CG1 ILE A 12 -18.157 -1.670 4.596 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.747 -2.281 4.090 1.00 35.32 C ATOM 187 CD1 ILE A 12 -17.673 -1.227 5.978 1.00 12.32 C ATOM 0 H ILE A 12 -14.988 -0.956 2.317 1.00 10.41 H new ATOM 0 HA ILE A 12 -17.615 0.139 2.562 1.00 0.11 H new ATOM 0 HB ILE A 12 -17.347 -2.170 2.696 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.978 -1.030 4.272 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -18.548 -2.686 4.652 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.971 -3.305 4.388 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.994 -2.289 3.302 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.368 -1.727 4.949 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -18.499 -1.279 6.687 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -16.869 -1.884 6.310 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.306 -0.202 5.924 1.00 12.32 H new ATOM 199 N GLY A 13 -15.401 0.932 4.813 1.00 42.02 N ATOM 200 CA GLY A 13 -15.134 1.826 5.928 1.00 33.53 C ATOM 201 C GLY A 13 -15.349 3.285 5.525 1.00 10.52 C ATOM 202 O GLY A 13 -15.712 4.116 6.357 1.00 23.01 O ATOM 0 H GLY A 13 -14.585 0.427 4.467 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.788 1.576 6.764 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.109 1.687 6.272 1.00 33.53 H new ATOM 206 N TYR A 14 -15.117 3.554 4.249 1.00 14.02 N ATOM 207 CA TYR A 14 -15.280 4.899 3.725 1.00 70.43 C ATOM 208 C TYR A 14 -16.761 5.248 3.563 1.00 14.24 C ATOM 209 O TYR A 14 -17.215 6.283 4.050 1.00 60.31 O ATOM 210 CB TYR A 14 -14.615 4.898 2.346 1.00 14.31 C ATOM 211 CG TYR A 14 -15.137 5.984 1.403 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.589 7.250 1.439 1.00 41.55 C ATOM 213 CD2 TYR A 14 -16.156 5.697 0.518 1.00 53.34 C ATOM 214 CE1 TYR A 14 -15.080 8.272 0.551 1.00 55.51 C ATOM 215 CE2 TYR A 14 -16.647 6.720 -0.370 1.00 41.30 C ATOM 216 CZ TYR A 14 -16.085 7.957 -0.310 1.00 42.45 C ATOM 217 OH TYR A 14 -16.549 8.923 -1.147 1.00 60.40 O ATOM 0 H TYR A 14 -14.817 2.862 3.562 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.839 5.631 4.402 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.540 5.027 2.472 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.767 3.924 1.881 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -13.792 7.474 2.133 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -16.585 4.706 0.491 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -14.660 9.267 0.568 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -17.444 6.509 -1.068 1.00 41.30 H new ATOM 0 HH TYR A 14 -17.265 8.555 -1.706 1.00 60.40 H new ATOM 227 N ALA A 15 -17.473 4.366 2.878 1.00 33.33 N ATOM 228 CA ALA A 15 -18.893 4.569 2.646 1.00 61.23 C ATOM 229 C ALA A 15 -19.628 4.578 3.988 1.00 51.23 C ATOM 230 O ALA A 15 -20.404 5.491 4.269 1.00 13.42 O ATOM 231 CB ALA A 15 -19.416 3.484 1.703 1.00 42.44 C ATOM 0 H ALA A 15 -17.093 3.509 2.476 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.070 5.532 2.166 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.481 3.636 1.529 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.882 3.538 0.754 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.258 2.504 2.153 1.00 42.44 H new ATOM 237 N PHE A 16 -19.358 3.552 4.782 1.00 72.32 N ATOM 238 CA PHE A 16 -19.983 3.432 6.089 1.00 10.04 C ATOM 239 C PHE A 16 -19.457 4.500 7.049 1.00 61.43 C ATOM 240 O PHE A 16 -20.237 5.246 7.640 1.00 11.24 O ATOM 241 CB PHE A 16 -19.618 2.049 6.632 1.00 75.50 C ATOM 242 CG PHE A 16 -20.626 1.490 7.639 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.400 2.339 8.369 1.00 14.42 C ATOM 244 CD2 PHE A 16 -20.749 0.146 7.804 1.00 2.10 C ATOM 245 CE1 PHE A 16 -22.335 1.820 9.302 1.00 32.25 C ATOM 246 CE2 PHE A 16 -21.685 -0.372 8.738 1.00 4.54 C ATOM 247 CZ PHE A 16 -22.459 0.476 9.467 1.00 75.03 C ATOM 0 H PHE A 16 -18.715 2.796 4.546 1.00 72.32 H new ATOM 0 HA PHE A 16 -21.061 3.563 6.000 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.530 1.354 5.797 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.638 2.103 7.106 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.303 3.407 8.238 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -20.135 -0.528 7.225 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -22.949 2.493 9.882 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -21.782 -1.440 8.869 1.00 4.54 H new ATOM 0 HZ PHE A 16 -23.172 0.082 10.177 1.00 75.03 H new ATOM 257 N GLY A 17 -18.139 4.539 7.177 1.00 31.25 N ATOM 258 CA GLY A 17 -17.501 5.504 8.055 1.00 1.51 C ATOM 259 C GLY A 17 -17.858 6.935 7.651 1.00 71.55 C ATOM 260 O GLY A 17 -17.708 7.865 8.443 1.00 12.31 O ATOM 0 H GLY A 17 -17.496 3.917 6.687 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.812 5.325 9.084 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.420 5.372 8.021 1.00 1.51 H new ATOM 264 N ALA A 18 -18.325 7.069 6.417 1.00 10.12 N ATOM 265 CA ALA A 18 -18.705 8.371 5.899 1.00 31.33 C ATOM 266 C ALA A 18 -20.003 8.824 6.569 1.00 53.22 C ATOM 267 O ALA A 18 -20.081 9.935 7.093 1.00 31.25 O ATOM 268 CB ALA A 18 -18.831 8.297 4.376 1.00 62.04 C ATOM 0 H ALA A 18 -18.448 6.297 5.762 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.940 9.113 6.128 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -19.116 9.274 3.987 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.875 8.000 3.946 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.592 7.564 4.109 1.00 62.04 H new ATOM 274 N VAL A 19 -20.990 7.941 6.533 1.00 75.24 N ATOM 275 CA VAL A 19 -22.281 8.237 7.131 1.00 21.44 C ATOM 276 C VAL A 19 -22.137 8.270 8.654 1.00 20.13 C ATOM 277 O VAL A 19 -22.813 9.046 9.328 1.00 40.13 O ATOM 278 CB VAL A 19 -23.324 7.226 6.651 1.00 35.54 C ATOM 279 CG1 VAL A 19 -23.075 6.830 5.194 1.00 33.10 C ATOM 280 CG2 VAL A 19 -23.349 5.992 7.557 1.00 4.32 C ATOM 0 H VAL A 19 -20.922 7.020 6.099 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.632 9.220 6.816 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.302 7.703 6.706 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.831 6.111 4.878 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.131 7.716 4.562 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.086 6.381 5.103 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -24.099 5.289 7.194 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -22.369 5.514 7.548 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -23.597 6.293 8.575 1.00 4.32 H new ATOM 290 N GLU A 20 -21.252 7.420 9.151 1.00 53.44 N ATOM 291 CA GLU A 20 -21.010 7.343 10.581 1.00 24.40 C ATOM 292 C GLU A 20 -20.274 8.594 11.064 1.00 34.13 C ATOM 293 O GLU A 20 -20.457 9.026 12.202 1.00 2.22 O ATOM 294 CB GLU A 20 -20.229 6.076 10.938 1.00 23.33 C ATOM 295 CG GLU A 20 -20.988 4.822 10.497 1.00 70.53 C ATOM 296 CD GLU A 20 -20.074 3.595 10.512 1.00 11.13 C ATOM 297 OE1 GLU A 20 -19.303 3.384 9.564 1.00 71.23 O ATOM 298 OE2 GLU A 20 -20.183 2.847 11.557 1.00 34.11 O ATOM 0 H GLU A 20 -20.693 6.778 8.589 1.00 53.44 H new ATOM 0 HA GLU A 20 -21.973 7.293 11.090 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.250 6.101 10.459 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -20.056 6.042 12.014 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.838 4.655 11.159 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.389 4.969 9.494 1.00 70.53 H new ATOM 306 N ARG A 21 -19.458 9.141 10.176 1.00 31.12 N ATOM 307 CA ARG A 21 -18.694 10.334 10.497 1.00 13.02 C ATOM 308 C ARG A 21 -19.625 11.446 10.985 1.00 41.42 C ATOM 309 O ARG A 21 -19.286 12.184 11.908 1.00 24.24 O ATOM 310 CB ARG A 21 -17.913 10.832 9.279 1.00 43.11 C ATOM 311 CG ARG A 21 -16.409 10.614 9.467 1.00 43.42 C ATOM 312 CD ARG A 21 -15.782 10.014 8.206 1.00 4.14 C ATOM 313 NE ARG A 21 -15.108 11.074 7.423 1.00 25.42 N ATOM 314 CZ ARG A 21 -15.719 11.821 6.478 1.00 62.14 C ATOM 315 NH1 ARG A 21 -17.024 11.629 6.191 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.022 12.741 5.839 1.00 31.42 N ATOM 0 H ARG A 21 -19.309 8.780 9.234 1.00 31.12 H new ATOM 0 HA ARG A 21 -17.989 10.073 11.286 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.252 10.307 8.386 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.114 11.892 9.122 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.927 11.563 9.702 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -16.237 9.951 10.315 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.065 9.240 8.479 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.551 9.536 7.600 1.00 4.14 H new ATOM 0 HE ARG A 21 -14.121 11.251 7.609 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.556 10.916 6.689 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -17.478 12.197 5.476 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -14.036 12.880 6.061 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -15.469 13.313 5.123 1.00 31.42 H new ATOM 329 N ALA A 22 -20.781 11.529 10.344 1.00 25.01 N ATOM 330 CA ALA A 22 -21.764 12.539 10.701 1.00 13.32 C ATOM 331 C ALA A 22 -22.334 12.221 12.085 1.00 3.22 C ATOM 332 O ALA A 22 -22.718 13.126 12.825 1.00 34.04 O ATOM 333 CB ALA A 22 -22.849 12.600 9.623 1.00 13.24 C ATOM 0 H ALA A 22 -21.060 10.914 9.580 1.00 25.01 H new ATOM 0 HA ALA A 22 -21.301 13.524 10.753 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -23.586 13.357 9.891 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -22.396 12.857 8.665 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -23.339 11.629 9.544 1.00 13.24 H new ATOM 339 N VAL A 23 -22.373 10.933 12.393 1.00 25.41 N ATOM 340 CA VAL A 23 -22.889 10.485 13.675 1.00 13.32 C ATOM 341 C VAL A 23 -21.859 10.782 14.767 1.00 62.22 C ATOM 342 O VAL A 23 -22.217 10.955 15.931 1.00 41.33 O ATOM 343 CB VAL A 23 -23.269 9.005 13.598 1.00 61.24 C ATOM 344 CG1 VAL A 23 -23.675 8.470 14.973 1.00 13.45 C ATOM 345 CG2 VAL A 23 -24.380 8.776 12.570 1.00 40.44 C ATOM 0 H VAL A 23 -22.055 10.185 11.776 1.00 25.41 H new ATOM 0 HA VAL A 23 -23.799 11.028 13.931 1.00 13.32 H new ATOM 0 HB VAL A 23 -22.390 8.451 13.270 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -23.940 7.416 14.890 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -22.842 8.581 15.667 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -24.533 9.032 15.343 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -24.631 7.716 12.535 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -25.263 9.349 12.855 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -24.039 9.100 11.587 1.00 40.44 H new ATOM 355 N LEU A 24 -20.602 10.831 14.352 1.00 12.00 N ATOM 356 CA LEU A 24 -19.518 11.104 15.281 1.00 11.05 C ATOM 357 C LEU A 24 -18.968 12.506 15.017 1.00 5.54 C ATOM 358 O LEU A 24 -17.891 12.855 15.500 1.00 33.33 O ATOM 359 CB LEU A 24 -18.458 10.002 15.205 1.00 25.20 C ATOM 360 CG LEU A 24 -18.937 8.588 15.534 1.00 52.31 C ATOM 361 CD1 LEU A 24 -18.915 7.698 14.289 1.00 60.34 C ATOM 362 CD2 LEU A 24 -18.125 7.986 16.683 1.00 44.02 C ATOM 0 H LEU A 24 -20.310 10.686 13.386 1.00 12.00 H new ATOM 0 HA LEU A 24 -19.883 11.093 16.308 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -18.039 9.997 14.199 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -17.647 10.258 15.887 1.00 25.20 H new ATOM 0 HG LEU A 24 -19.972 8.648 15.869 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -19.260 6.698 14.551 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -19.571 8.121 13.528 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -17.898 7.641 13.901 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -18.487 6.980 16.896 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -17.073 7.941 16.401 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -18.236 8.607 17.572 1.00 44.02 H new ATOM 374 N GLY A 25 -19.730 13.273 14.251 1.00 31.43 N ATOM 375 CA GLY A 25 -19.332 14.630 13.918 1.00 73.02 C ATOM 376 C GLY A 25 -18.597 14.671 12.576 1.00 31.34 C ATOM 377 O GLY A 25 -17.398 14.399 12.512 1.00 12.43 O ATOM 0 H GLY A 25 -20.622 12.980 13.851 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -20.213 15.271 13.874 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -18.687 15.027 14.702 1.00 73.02 H new ATOM 381 N GLY A 26 -19.345 15.014 11.538 1.00 0.50 N ATOM 382 CA GLY A 26 -18.779 15.094 10.202 1.00 61.40 C ATOM 383 C GLY A 26 -19.865 15.382 9.163 1.00 23.03 C ATOM 384 O GLY A 26 -20.479 14.461 8.630 1.00 15.52 O ATOM 0 H GLY A 26 -20.338 15.240 11.595 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -18.023 15.878 10.170 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -18.277 14.157 9.959 1.00 61.40 H new ATOM 388 N SER A 27 -20.067 16.666 8.907 1.00 13.12 N ATOM 389 CA SER A 27 -21.069 17.088 7.941 1.00 34.11 C ATOM 390 C SER A 27 -20.812 18.537 7.521 1.00 13.05 C ATOM 391 O SER A 27 -19.708 19.051 7.694 1.00 33.04 O ATOM 392 CB SER A 27 -22.480 16.942 8.513 1.00 4.33 C ATOM 393 OG SER A 27 -22.499 16.141 9.690 1.00 0.23 O ATOM 0 H SER A 27 -19.555 17.428 9.351 1.00 13.12 H new ATOM 0 HA SER A 27 -20.994 16.444 7.065 1.00 34.11 H new ATOM 0 HB2 SER A 27 -22.883 17.929 8.740 1.00 4.33 H new ATOM 0 HB3 SER A 27 -23.132 16.497 7.761 1.00 4.33 H new ATOM 0 HG SER A 27 -23.418 16.073 10.025 1.00 0.23 H new ATOM 399 N ARG A 28 -21.851 19.154 6.977 1.00 70.33 N ATOM 400 CA ARG A 28 -21.753 20.533 6.532 1.00 43.53 C ATOM 401 C ARG A 28 -20.649 20.674 5.481 1.00 22.32 C ATOM 402 O ARG A 28 -20.001 19.693 5.122 1.00 72.04 O ATOM 403 CB ARG A 28 -21.455 21.472 7.703 1.00 60.53 C ATOM 404 CG ARG A 28 -22.734 21.816 8.468 1.00 63.52 C ATOM 405 CD ARG A 28 -23.143 23.270 8.226 1.00 24.21 C ATOM 406 NE ARG A 28 -24.380 23.581 8.978 1.00 52.41 N ATOM 407 CZ ARG A 28 -25.097 24.713 8.821 1.00 1.45 C ATOM 408 NH1 ARG A 28 -24.707 25.654 7.934 1.00 72.51 N ATOM 409 NH2 ARG A 28 -26.186 24.886 9.545 1.00 75.44 N ATOM 0 H ARG A 28 -22.765 18.724 6.835 1.00 70.33 H new ATOM 0 HA ARG A 28 -22.713 20.809 6.096 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -20.739 21.002 8.377 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -20.992 22.386 7.332 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -23.539 21.151 8.155 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -22.580 21.650 9.534 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -22.341 23.939 8.538 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -23.303 23.439 7.161 1.00 24.21 H new ATOM 0 HE ARG A 28 -24.711 22.896 9.658 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -23.865 25.512 7.377 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -25.255 26.507 7.821 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -26.475 24.170 10.211 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -26.739 25.736 9.439 1.00 75.44 H new ATOM 422 N ASP A 29 -20.470 21.902 5.018 1.00 43.15 N ATOM 423 CA ASP A 29 -19.457 22.184 4.016 1.00 14.34 C ATOM 424 C ASP A 29 -18.478 23.225 4.565 1.00 64.13 C ATOM 425 O ASP A 29 -17.338 22.897 4.892 1.00 34.24 O ATOM 426 CB ASP A 29 -20.085 22.753 2.742 1.00 21.22 C ATOM 427 CG ASP A 29 -20.646 21.707 1.775 1.00 54.34 C ATOM 428 OD1 ASP A 29 -21.741 21.875 1.219 1.00 54.13 O ATOM 429 OD2 ASP A 29 -19.898 20.671 1.600 1.00 74.13 O ATOM 0 H ASP A 29 -21.010 22.714 5.319 1.00 43.15 H new ATOM 0 HA ASP A 29 -18.947 21.250 3.781 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -20.888 23.434 3.024 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -19.335 23.345 2.218 1.00 21.22 H new ATOM 435 N TYR A 30 -18.958 24.456 4.650 1.00 41.51 N ATOM 436 CA TYR A 30 -18.141 25.546 5.154 1.00 11.53 C ATOM 437 C TYR A 30 -18.497 25.874 6.605 1.00 53.13 C ATOM 438 O TYR A 30 -19.670 25.869 6.976 1.00 73.45 O ATOM 439 CB TYR A 30 -18.464 26.757 4.276 1.00 62.12 C ATOM 440 CG TYR A 30 -18.170 28.103 4.940 1.00 0.24 C ATOM 441 CD1 TYR A 30 -19.073 28.644 5.832 1.00 52.24 C ATOM 442 CD2 TYR A 30 -17.001 28.775 4.647 1.00 44.31 C ATOM 443 CE1 TYR A 30 -18.796 29.912 6.457 1.00 64.24 C ATOM 444 CE2 TYR A 30 -16.723 30.043 5.273 1.00 70.11 C ATOM 445 CZ TYR A 30 -17.634 30.549 6.146 1.00 33.21 C ATOM 446 OH TYR A 30 -17.373 31.746 6.737 1.00 50.52 O ATOM 0 H TYR A 30 -19.904 24.723 4.378 1.00 41.51 H new ATOM 0 HA TYR A 30 -17.085 25.278 5.125 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -17.890 26.686 3.352 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -19.518 26.722 4.000 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -19.987 28.117 6.062 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -16.295 28.351 3.949 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -19.494 30.347 7.156 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -15.812 30.579 5.054 1.00 70.11 H new ATOM 0 HH TYR A 30 -16.509 32.085 6.423 1.00 50.52 H new ATOM 456 N ASN A 31 -17.464 26.151 7.386 1.00 24.23 N ATOM 457 CA ASN A 31 -17.654 26.480 8.789 1.00 24.22 C ATOM 458 C ASN A 31 -16.430 27.243 9.299 1.00 75.13 C ATOM 459 O ASN A 31 -15.430 26.637 9.682 1.00 72.02 O ATOM 460 CB ASN A 31 -17.809 25.215 9.636 1.00 4.34 C ATOM 461 CG ASN A 31 -18.042 25.566 11.107 1.00 24.52 C ATOM 462 OD1 ASN A 31 -17.160 25.462 11.944 1.00 4.53 O ATOM 463 ND2 ASN A 31 -19.276 25.986 11.374 1.00 11.34 N ATOM 0 H ASN A 31 -16.493 26.155 7.075 1.00 24.23 H new ATOM 0 HA ASN A 31 -18.558 27.084 8.874 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -18.645 24.623 9.263 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -16.915 24.599 9.543 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -19.532 26.244 12.327 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -19.966 26.050 10.626 1.00 11.34 H new ATOM 470 N LYS A 32 -16.548 28.563 9.288 1.00 20.01 N ATOM 471 CA LYS A 32 -15.464 29.416 9.745 1.00 20.33 C ATOM 472 C LYS A 32 -14.134 28.860 9.233 1.00 41.32 C ATOM 473 O LYS A 32 -13.951 28.689 8.029 1.00 2.20 O ATOM 474 CB LYS A 32 -15.517 29.582 11.265 1.00 1.13 C ATOM 475 CG LYS A 32 -14.800 28.428 11.968 1.00 15.21 C ATOM 476 CD LYS A 32 -14.743 28.658 13.480 1.00 71.15 C ATOM 477 CE LYS A 32 -15.903 27.952 14.186 1.00 1.35 C ATOM 478 NZ LYS A 32 -15.444 27.338 15.451 1.00 64.44 N ATOM 0 H LYS A 32 -17.378 29.063 8.970 1.00 20.01 H new ATOM 0 HA LYS A 32 -15.570 30.420 9.334 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -15.055 30.528 11.547 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -16.555 29.624 11.594 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -15.317 27.492 11.758 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -13.789 28.329 11.573 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -13.795 28.289 13.872 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -14.781 29.727 13.691 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -16.701 28.666 14.390 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -16.321 27.185 13.534 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -16.244 26.863 15.917 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -14.698 26.642 15.248 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -15.067 28.077 16.078 1.00 64.44 H new TER 491 LYS A 32