USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 349 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 34 CYS SG : rot -61:sc= -0.744! USER MOD Set 1.2: A 56 CYS SG : rot 90:sc= 0.486 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 32 TYR OH : rot 26:sc= -0.32 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 42 MET CE :methyl -114:sc= -2.47! (180deg=-7.79!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 57 LYS NZ :NH3+ -146:sc= 1.11 (180deg=0.354) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ -168:sc= -0.0396 (180deg=-0.239) USER MOD Single : A 75 LYS NZ :NH3+ -172:sc= -0.0212 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -9.263 5.592 -6.439 1.00 0.85 N ATOM 2 CA GLN A 28 -9.248 4.208 -5.909 1.00 0.69 C ATOM 3 C GLN A 28 -7.873 3.568 -6.096 1.00 0.59 C ATOM 4 O GLN A 28 -7.686 2.733 -6.980 1.00 0.59 O ATOM 5 CB GLN A 28 -10.310 3.361 -6.616 1.00 0.73 C ATOM 6 CG GLN A 28 -11.725 3.881 -6.445 1.00 1.19 C ATOM 7 CD GLN A 28 -12.723 3.149 -7.318 1.00 1.20 C ATOM 8 OE1 GLN A 28 -13.304 2.143 -6.912 1.00 1.57 O ATOM 9 NE2 GLN A 28 -12.927 3.651 -8.526 1.00 1.70 N ATOM 0 HA GLN A 28 -9.470 4.251 -4.843 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -10.076 3.316 -7.680 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -10.260 2.341 -6.235 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -12.021 3.783 -5.400 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -11.749 4.944 -6.685 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -12.424 4.487 -8.822 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -13.587 3.201 -9.160 1.00 1.70 H new ATOM 20 N ALA A 29 -6.911 3.976 -5.280 1.00 0.55 N ATOM 21 CA ALA A 29 -5.581 3.377 -5.302 1.00 0.47 C ATOM 22 C ALA A 29 -5.027 3.267 -3.886 1.00 0.40 C ATOM 23 O ALA A 29 -5.170 4.195 -3.087 1.00 0.52 O ATOM 24 CB ALA A 29 -4.645 4.198 -6.176 1.00 0.55 C ATOM 0 H ALA A 29 -7.026 4.721 -4.593 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.657 2.375 -5.724 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.657 3.738 -6.182 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -5.035 4.234 -7.193 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.572 5.211 -5.780 1.00 0.55 H new ATOM 30 N VAL A 30 -4.416 2.133 -3.569 1.00 0.27 N ATOM 31 CA VAL A 30 -3.822 1.936 -2.253 1.00 0.21 C ATOM 32 C VAL A 30 -2.459 2.619 -2.183 1.00 0.22 C ATOM 33 O VAL A 30 -1.795 2.798 -3.204 1.00 0.33 O ATOM 34 CB VAL A 30 -3.663 0.438 -1.902 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.987 -0.299 -2.041 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.595 -0.211 -2.763 1.00 0.24 C ATOM 0 H VAL A 30 -4.319 1.339 -4.202 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.501 2.381 -1.526 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.347 0.372 -0.861 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.847 -1.350 -1.788 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.721 0.141 -1.366 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.343 -0.217 -3.068 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.503 -1.264 -2.496 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.873 -0.126 -3.813 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.641 0.290 -2.598 1.00 0.24 H new ATOM 46 N GLU A 31 -2.046 2.990 -0.980 1.00 0.15 N ATOM 47 CA GLU A 31 -0.786 3.693 -0.783 1.00 0.18 C ATOM 48 C GLU A 31 0.174 2.855 0.051 1.00 0.11 C ATOM 49 O GLU A 31 -0.214 2.268 1.058 1.00 0.16 O ATOM 50 CB GLU A 31 -1.041 5.023 -0.074 1.00 0.30 C ATOM 51 CG GLU A 31 0.218 5.814 0.260 1.00 1.31 C ATOM 52 CD GLU A 31 0.832 6.483 -0.951 1.00 1.37 C ATOM 53 OE1 GLU A 31 1.604 5.830 -1.675 1.00 1.74 O ATOM 54 OE2 GLU A 31 0.542 7.676 -1.179 1.00 1.60 O ATOM 0 H GLU A 31 -2.568 2.815 -0.121 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.338 3.875 -1.760 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.685 5.638 -0.703 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -1.588 4.829 0.849 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -0.023 6.573 1.005 1.00 1.31 H new ATOM 0 HG3 GLU A 31 0.952 5.146 0.711 1.00 1.31 H new ATOM 61 N TYR A 32 1.422 2.805 -0.367 1.00 0.15 N ATOM 62 CA TYR A 32 2.453 2.122 0.399 1.00 0.14 C ATOM 63 C TYR A 32 3.655 3.029 0.576 1.00 0.15 C ATOM 64 O TYR A 32 4.083 3.693 -0.363 1.00 0.18 O ATOM 65 CB TYR A 32 2.885 0.818 -0.276 1.00 0.18 C ATOM 66 CG TYR A 32 1.893 -0.311 -0.131 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.918 -1.134 0.985 1.00 0.17 C ATOM 68 CD2 TYR A 32 0.938 -0.560 -1.107 1.00 0.20 C ATOM 69 CE1 TYR A 32 1.021 -2.175 1.126 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.035 -1.598 -0.974 1.00 0.21 C ATOM 71 CZ TYR A 32 0.082 -2.403 0.146 1.00 0.20 C ATOM 72 OH TYR A 32 -0.811 -3.440 0.287 1.00 0.23 O ATOM 0 H TYR A 32 1.751 3.229 -1.234 1.00 0.15 H new ATOM 0 HA TYR A 32 2.033 1.875 1.374 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.050 1.008 -1.337 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.840 0.504 0.144 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.652 -0.958 1.758 1.00 0.17 H new ATOM 0 HD2 TYR A 32 0.900 0.068 -1.985 1.00 0.20 H new ATOM 0 HE1 TYR A 32 1.056 -2.807 2.001 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.703 -1.778 -1.742 1.00 0.21 H new ATOM 0 HH TYR A 32 -0.936 -3.637 1.239 1.00 0.23 H new ATOM 82 N ALA A 33 4.195 3.054 1.778 1.00 0.14 N ATOM 83 CA ALA A 33 5.346 3.886 2.071 1.00 0.15 C ATOM 84 C ALA A 33 6.469 3.052 2.657 1.00 0.25 C ATOM 85 O ALA A 33 6.295 2.386 3.682 1.00 0.35 O ATOM 86 CB ALA A 33 4.952 5.005 3.019 1.00 0.18 C ATOM 0 H ALA A 33 3.855 2.507 2.569 1.00 0.14 H new ATOM 0 HA ALA A 33 5.705 4.330 1.143 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.823 5.624 3.233 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.177 5.617 2.558 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.573 4.579 3.948 1.00 0.18 H new ATOM 92 N CYS A 34 7.617 3.075 2.004 1.00 0.28 N ATOM 93 CA CYS A 34 8.756 2.301 2.450 1.00 0.42 C ATOM 94 C CYS A 34 9.556 3.087 3.476 1.00 0.43 C ATOM 95 O CYS A 34 9.457 4.315 3.557 1.00 0.44 O ATOM 96 CB CYS A 34 9.645 1.940 1.258 1.00 0.49 C ATOM 97 SG CYS A 34 10.393 3.366 0.436 1.00 1.55 S ATOM 0 H CYS A 34 7.783 3.624 1.161 1.00 0.28 H new ATOM 0 HA CYS A 34 8.395 1.383 2.914 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.437 1.273 1.598 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.052 1.385 0.531 1.00 0.49 H new ATOM 0 HG CYS A 34 9.457 4.140 -0.028 1.00 1.55 H new ATOM 102 N GLU A 35 10.353 2.368 4.257 1.00 0.57 N ATOM 103 CA GLU A 35 11.225 2.984 5.249 1.00 0.65 C ATOM 104 C GLU A 35 12.426 3.640 4.572 1.00 0.62 C ATOM 105 O GLU A 35 13.339 4.133 5.234 1.00 0.72 O ATOM 106 CB GLU A 35 11.695 1.935 6.257 1.00 0.85 C ATOM 107 CG GLU A 35 12.385 0.742 5.615 1.00 0.89 C ATOM 108 CD GLU A 35 12.848 -0.274 6.632 1.00 1.21 C ATOM 109 OE1 GLU A 35 13.988 -0.153 7.123 1.00 1.46 O ATOM 110 OE2 GLU A 35 12.074 -1.204 6.947 1.00 1.99 O ATOM 0 H GLU A 35 10.413 1.350 4.222 1.00 0.57 H new ATOM 0 HA GLU A 35 10.663 3.755 5.776 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.380 2.403 6.964 1.00 0.85 H new ATOM 0 HB3 GLU A 35 10.837 1.583 6.830 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.700 0.264 4.914 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.241 1.089 5.037 1.00 0.89 H new ATOM 117 N LYS A 36 12.420 3.627 3.246 1.00 0.56 N ATOM 118 CA LYS A 36 13.464 4.265 2.467 1.00 0.66 C ATOM 119 C LYS A 36 13.056 5.698 2.150 1.00 0.64 C ATOM 120 O LYS A 36 13.884 6.526 1.775 1.00 0.85 O ATOM 121 CB LYS A 36 13.719 3.480 1.181 1.00 0.74 C ATOM 122 CG LYS A 36 13.943 1.991 1.410 1.00 1.12 C ATOM 123 CD LYS A 36 15.200 1.720 2.226 1.00 1.10 C ATOM 124 CE LYS A 36 16.460 1.936 1.403 1.00 1.30 C ATOM 125 NZ LYS A 36 17.692 1.795 2.225 1.00 1.74 N ATOM 0 H LYS A 36 11.696 3.177 2.687 1.00 0.56 H new ATOM 0 HA LYS A 36 14.388 4.279 3.044 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.870 3.612 0.510 1.00 0.74 H new ATOM 0 HB3 LYS A 36 14.591 3.897 0.678 1.00 0.74 H new ATOM 0 HG2 LYS A 36 13.079 1.570 1.925 1.00 1.12 H new ATOM 0 HG3 LYS A 36 14.019 1.484 0.448 1.00 1.12 H new ATOM 0 HD2 LYS A 36 15.217 2.375 3.097 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.179 0.696 2.598 1.00 1.10 H new ATOM 0 HE2 LYS A 36 16.486 1.217 0.584 1.00 1.30 H new ATOM 0 HE3 LYS A 36 16.435 2.929 0.955 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 18.528 1.950 1.626 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 17.680 2.498 2.992 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 17.730 0.839 2.632 1.00 1.74 H new ATOM 139 N GLY A 37 11.765 5.986 2.303 1.00 0.50 N ATOM 140 CA GLY A 37 11.290 7.347 2.163 1.00 0.59 C ATOM 141 C GLY A 37 10.351 7.548 0.987 1.00 0.46 C ATOM 142 O GLY A 37 9.824 8.643 0.797 1.00 0.62 O ATOM 0 H GLY A 37 11.043 5.300 2.521 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.778 7.640 3.080 1.00 0.59 H new ATOM 0 HA3 GLY A 37 12.147 8.012 2.050 1.00 0.59 H new ATOM 146 N HIS A 38 10.134 6.508 0.195 1.00 0.30 N ATOM 147 CA HIS A 38 9.283 6.632 -0.983 1.00 0.33 C ATOM 148 C HIS A 38 7.883 6.081 -0.736 1.00 0.28 C ATOM 149 O HIS A 38 7.700 5.094 -0.022 1.00 0.40 O ATOM 150 CB HIS A 38 9.912 5.929 -2.188 1.00 0.53 C ATOM 151 CG HIS A 38 10.973 6.734 -2.875 1.00 1.15 C ATOM 152 ND1 HIS A 38 12.307 6.398 -2.804 1.00 1.74 N ATOM 153 CD2 HIS A 38 10.836 7.833 -3.655 1.00 2.06 C ATOM 154 CE1 HIS A 38 12.942 7.297 -3.544 1.00 2.22 C ATOM 155 NE2 HIS A 38 12.093 8.184 -4.076 1.00 2.52 N ATOM 0 H HIS A 38 10.529 5.579 0.342 1.00 0.30 H new ATOM 0 HA HIS A 38 9.193 7.697 -1.197 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.343 4.983 -1.860 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.128 5.690 -2.907 1.00 0.53 H new ATOM 0 HD2 HIS A 38 9.912 8.337 -3.899 1.00 2.06 H new ATOM 0 HE1 HIS A 38 14.011 7.311 -3.698 1.00 2.22 H new ATOM 0 HE2 HIS A 38 12.335 8.970 -4.679 1.00 2.52 H new ATOM 163 N ARG A 39 6.897 6.749 -1.321 1.00 0.22 N ATOM 164 CA ARG A 39 5.522 6.270 -1.308 1.00 0.18 C ATOM 165 C ARG A 39 5.112 5.903 -2.728 1.00 0.20 C ATOM 166 O ARG A 39 5.576 6.524 -3.690 1.00 0.31 O ATOM 167 CB ARG A 39 4.568 7.334 -0.764 1.00 0.21 C ATOM 168 CG ARG A 39 4.906 7.827 0.632 1.00 0.23 C ATOM 169 CD ARG A 39 3.905 8.870 1.101 1.00 0.36 C ATOM 170 NE ARG A 39 3.825 9.994 0.173 1.00 0.88 N ATOM 171 CZ ARG A 39 2.833 10.879 0.146 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.838 10.805 1.020 1.00 1.52 N ATOM 173 NH2 ARG A 39 2.839 11.846 -0.759 1.00 1.99 N ATOM 0 H ARG A 39 7.027 7.632 -1.815 1.00 0.22 H new ATOM 0 HA ARG A 39 5.465 5.398 -0.656 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.566 8.185 -1.446 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.556 6.928 -0.757 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.912 6.987 1.326 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.909 8.253 0.638 1.00 0.23 H new ATOM 0 HD2 ARG A 39 2.922 8.411 1.203 1.00 0.36 H new ATOM 0 HD3 ARG A 39 4.192 9.232 2.088 1.00 0.36 H new ATOM 0 HE ARG A 39 4.582 10.108 -0.501 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.829 10.064 1.721 1.00 1.52 H new ATOM 0 HH12 ARG A 39 1.082 11.489 0.991 1.00 1.52 H new ATOM 0 HH21 ARG A 39 3.603 11.910 -1.432 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.080 12.527 -0.783 1.00 1.99 H new ATOM 187 N PHE A 40 4.247 4.916 -2.864 1.00 0.15 N ATOM 188 CA PHE A 40 3.822 4.459 -4.178 1.00 0.16 C ATOM 189 C PHE A 40 2.438 3.827 -4.115 1.00 0.14 C ATOM 190 O PHE A 40 2.041 3.272 -3.089 1.00 0.13 O ATOM 191 CB PHE A 40 4.840 3.466 -4.754 1.00 0.17 C ATOM 192 CG PHE A 40 5.122 2.270 -3.881 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.017 2.360 -2.824 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.506 1.055 -4.127 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.287 1.263 -2.031 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.775 -0.047 -3.338 1.00 0.18 C ATOM 197 CZ PHE A 40 5.666 0.056 -2.289 1.00 0.17 C ATOM 0 H PHE A 40 3.824 4.414 -2.083 1.00 0.15 H new ATOM 0 HA PHE A 40 3.768 5.325 -4.837 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.477 3.115 -5.720 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.776 3.993 -4.937 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.508 3.300 -2.620 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.807 0.967 -4.945 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.983 1.348 -1.210 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.288 -0.989 -3.542 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.877 -0.805 -1.672 1.00 0.17 H new ATOM 207 N GLU A 41 1.721 3.896 -5.227 1.00 0.15 N ATOM 208 CA GLU A 41 0.366 3.379 -5.301 1.00 0.15 C ATOM 209 C GLU A 41 0.333 2.112 -6.146 1.00 0.15 C ATOM 210 O GLU A 41 0.997 2.027 -7.183 1.00 0.22 O ATOM 211 CB GLU A 41 -0.579 4.446 -5.872 1.00 0.26 C ATOM 212 CG GLU A 41 -0.192 4.937 -7.259 1.00 1.02 C ATOM 213 CD GLU A 41 -0.923 6.202 -7.661 1.00 0.91 C ATOM 214 OE1 GLU A 41 -2.078 6.100 -8.124 1.00 1.38 O ATOM 215 OE2 GLU A 41 -0.356 7.306 -7.505 1.00 1.11 O ATOM 0 H GLU A 41 2.060 4.309 -6.096 1.00 0.15 H new ATOM 0 HA GLU A 41 0.026 3.128 -4.296 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -1.589 4.039 -5.911 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -0.604 5.296 -5.191 1.00 0.26 H new ATOM 0 HG2 GLU A 41 0.882 5.119 -7.288 1.00 1.02 H new ATOM 0 HG3 GLU A 41 -0.402 4.154 -7.988 1.00 1.02 H new ATOM 222 N MET A 42 -0.418 1.120 -5.697 1.00 0.16 N ATOM 223 CA MET A 42 -0.474 -0.161 -6.387 1.00 0.25 C ATOM 224 C MET A 42 -1.918 -0.592 -6.598 1.00 0.22 C ATOM 225 O MET A 42 -2.805 -0.199 -5.841 1.00 0.19 O ATOM 226 CB MET A 42 0.289 -1.231 -5.599 1.00 0.36 C ATOM 227 CG MET A 42 1.763 -0.909 -5.415 1.00 0.45 C ATOM 228 SD MET A 42 2.748 -2.351 -4.963 1.00 0.41 S ATOM 229 CE MET A 42 1.802 -2.980 -3.584 1.00 0.62 C ATOM 0 H MET A 42 -0.997 1.175 -4.859 1.00 0.16 H new ATOM 0 HA MET A 42 -0.001 -0.044 -7.362 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.174 -1.350 -4.620 1.00 0.36 H new ATOM 0 HB3 MET A 42 0.195 -2.187 -6.114 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.154 -0.484 -6.339 1.00 0.45 H new ATOM 0 HG3 MET A 42 1.869 -0.147 -4.643 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.389 -2.891 -2.670 1.00 0.62 H new ATOM 0 HE2 MET A 42 0.881 -2.405 -3.482 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.558 -4.028 -3.758 1.00 0.62 H new ATOM 239 N PRO A 43 -2.175 -1.389 -7.647 1.00 0.29 N ATOM 240 CA PRO A 43 -3.523 -1.844 -7.965 1.00 0.30 C ATOM 241 C PRO A 43 -3.990 -2.998 -7.079 1.00 0.25 C ATOM 242 O PRO A 43 -3.350 -4.055 -7.008 1.00 0.30 O ATOM 243 CB PRO A 43 -3.400 -2.294 -9.420 1.00 0.43 C ATOM 244 CG PRO A 43 -1.986 -2.739 -9.561 1.00 0.54 C ATOM 245 CD PRO A 43 -1.178 -1.888 -8.615 1.00 0.41 C ATOM 0 HA PRO A 43 -4.265 -1.062 -7.801 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.094 -3.104 -9.644 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.629 -1.479 -10.107 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -1.885 -3.796 -9.316 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.640 -2.615 -10.587 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.398 -2.469 -8.122 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.684 -1.069 -9.137 1.00 0.41 H new ATOM 253 N PHE A 44 -5.107 -2.778 -6.409 1.00 0.23 N ATOM 254 CA PHE A 44 -5.752 -3.788 -5.587 1.00 0.21 C ATOM 255 C PHE A 44 -7.251 -3.741 -5.816 1.00 0.23 C ATOM 256 O PHE A 44 -7.731 -3.020 -6.690 1.00 0.24 O ATOM 257 CB PHE A 44 -5.456 -3.577 -4.099 1.00 0.22 C ATOM 258 CG PHE A 44 -4.168 -4.189 -3.633 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.129 -5.510 -3.222 1.00 0.33 C ATOM 260 CD2 PHE A 44 -3.002 -3.446 -3.594 1.00 0.29 C ATOM 261 CE1 PHE A 44 -2.949 -6.080 -2.786 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.820 -4.009 -3.156 1.00 0.36 C ATOM 263 CZ PHE A 44 -1.794 -5.328 -2.751 1.00 0.40 C ATOM 0 H PHE A 44 -5.598 -1.884 -6.420 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.356 -4.762 -5.874 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.431 -2.507 -3.894 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.276 -3.995 -3.515 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -5.032 -6.102 -3.242 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -3.016 -2.413 -3.910 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -2.931 -7.113 -2.473 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -0.917 -3.418 -3.130 1.00 0.36 H new ATOM 0 HZ PHE A 44 -0.871 -5.770 -2.407 1.00 0.40 H new ATOM 273 N SER A 45 -7.981 -4.547 -5.073 1.00 0.27 N ATOM 274 CA SER A 45 -9.426 -4.469 -5.082 1.00 0.33 C ATOM 275 C SER A 45 -9.882 -3.438 -4.065 1.00 0.33 C ATOM 276 O SER A 45 -9.297 -3.310 -2.989 1.00 0.32 O ATOM 277 CB SER A 45 -10.031 -5.818 -4.734 1.00 0.38 C ATOM 278 OG SER A 45 -11.446 -5.784 -4.811 1.00 1.37 O ATOM 0 H SER A 45 -7.597 -5.263 -4.456 1.00 0.27 H new ATOM 0 HA SER A 45 -9.756 -4.179 -6.079 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.646 -6.578 -5.414 1.00 0.38 H new ATOM 0 HB3 SER A 45 -9.726 -6.107 -3.728 1.00 0.38 H new ATOM 0 HG SER A 45 -11.807 -6.666 -4.584 1.00 1.37 H new ATOM 284 N VAL A 46 -10.941 -2.726 -4.401 1.00 0.40 N ATOM 285 CA VAL A 46 -11.483 -1.696 -3.534 1.00 0.47 C ATOM 286 C VAL A 46 -12.358 -2.321 -2.444 1.00 0.47 C ATOM 287 O VAL A 46 -12.955 -1.625 -1.619 1.00 0.59 O ATOM 288 CB VAL A 46 -12.286 -0.672 -4.368 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.626 -1.243 -4.811 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.464 0.641 -3.616 1.00 0.91 C ATOM 0 H VAL A 46 -11.448 -2.844 -5.278 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.660 -1.174 -3.046 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.708 -0.459 -5.267 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.164 -0.497 -5.395 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.459 -2.130 -5.422 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.215 -1.511 -3.934 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -13.033 1.338 -4.231 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -13.000 0.457 -2.685 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.486 1.068 -3.393 1.00 0.91 H new ATOM 300 N GLU A 47 -12.418 -3.646 -2.446 1.00 0.39 N ATOM 301 CA GLU A 47 -13.199 -4.381 -1.466 1.00 0.47 C ATOM 302 C GLU A 47 -12.344 -5.417 -0.749 1.00 0.42 C ATOM 303 O GLU A 47 -12.851 -6.208 0.044 1.00 0.54 O ATOM 304 CB GLU A 47 -14.369 -5.078 -2.151 1.00 0.60 C ATOM 305 CG GLU A 47 -15.341 -4.122 -2.817 1.00 0.70 C ATOM 306 CD GLU A 47 -16.479 -4.843 -3.496 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.328 -5.421 -2.786 1.00 1.25 O ATOM 308 OE2 GLU A 47 -16.526 -4.847 -4.742 1.00 0.81 O ATOM 0 H GLU A 47 -11.931 -4.235 -3.121 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.573 -3.669 -0.730 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -13.981 -5.769 -2.900 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -14.907 -5.675 -1.415 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.742 -3.437 -2.070 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.808 -3.518 -3.551 1.00 0.70 H new ATOM 315 N ALA A 48 -11.050 -5.409 -1.022 1.00 0.32 N ATOM 316 CA ALA A 48 -10.158 -6.412 -0.464 1.00 0.32 C ATOM 317 C ALA A 48 -9.461 -5.888 0.777 1.00 0.29 C ATOM 318 O ALA A 48 -9.185 -4.694 0.888 1.00 0.35 O ATOM 319 CB ALA A 48 -9.133 -6.845 -1.499 1.00 0.34 C ATOM 0 H ALA A 48 -10.595 -4.723 -1.624 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.758 -7.277 -0.180 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.473 -7.596 -1.065 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.645 -7.268 -2.363 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.545 -5.982 -1.812 1.00 0.34 H new ATOM 325 N GLU A 49 -9.191 -6.783 1.715 1.00 0.29 N ATOM 326 CA GLU A 49 -8.454 -6.425 2.912 1.00 0.31 C ATOM 327 C GLU A 49 -6.982 -6.203 2.567 1.00 0.29 C ATOM 328 O GLU A 49 -6.170 -7.129 2.594 1.00 0.53 O ATOM 329 CB GLU A 49 -8.615 -7.499 3.993 1.00 0.45 C ATOM 330 CG GLU A 49 -8.321 -8.913 3.520 1.00 1.34 C ATOM 331 CD GLU A 49 -8.335 -9.915 4.652 1.00 1.86 C ATOM 332 OE1 GLU A 49 -7.299 -10.066 5.336 1.00 2.59 O ATOM 333 OE2 GLU A 49 -9.384 -10.552 4.869 1.00 2.15 O ATOM 0 H GLU A 49 -9.472 -7.762 1.668 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.859 -5.496 3.312 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -7.952 -7.262 4.825 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -9.635 -7.462 4.377 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -9.059 -9.204 2.772 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -7.347 -8.934 3.032 1.00 1.34 H new ATOM 340 N ILE A 50 -6.665 -4.965 2.221 1.00 0.17 N ATOM 341 CA ILE A 50 -5.330 -4.595 1.770 1.00 0.17 C ATOM 342 C ILE A 50 -4.288 -4.923 2.840 1.00 0.15 C ATOM 343 O ILE A 50 -4.412 -4.492 3.988 1.00 0.15 O ATOM 344 CB ILE A 50 -5.266 -3.089 1.427 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.442 -2.687 0.528 1.00 0.32 C ATOM 346 CG2 ILE A 50 -3.946 -2.736 0.757 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.536 -3.483 -0.758 1.00 0.36 C ATOM 0 H ILE A 50 -7.325 -4.188 2.244 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.109 -5.172 0.872 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.335 -2.531 2.361 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.370 -2.808 1.086 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.353 -1.629 0.282 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -3.928 -1.671 0.527 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.122 -2.976 1.428 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -3.841 -3.308 -0.165 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.393 -3.139 -1.337 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.625 -3.343 -1.340 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.658 -4.540 -0.523 1.00 0.36 H new ATOM 359 N PRO A 51 -3.265 -5.718 2.479 1.00 0.17 N ATOM 360 CA PRO A 51 -2.204 -6.129 3.407 1.00 0.19 C ATOM 361 C PRO A 51 -1.511 -4.936 4.059 1.00 0.16 C ATOM 362 O PRO A 51 -1.095 -4.005 3.371 1.00 0.16 O ATOM 363 CB PRO A 51 -1.217 -6.903 2.523 1.00 0.27 C ATOM 364 CG PRO A 51 -1.593 -6.572 1.119 1.00 0.37 C ATOM 365 CD PRO A 51 -3.062 -6.284 1.138 1.00 0.23 C ATOM 0 HA PRO A 51 -2.601 -6.719 4.233 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.189 -6.609 2.733 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -1.286 -7.976 2.705 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.032 -5.710 0.758 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -1.367 -7.402 0.449 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -3.347 -5.581 0.355 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -3.653 -7.187 0.986 1.00 0.23 H new ATOM 373 N PRO A 52 -1.389 -4.954 5.405 1.00 0.17 N ATOM 374 CA PRO A 52 -0.792 -3.853 6.183 1.00 0.16 C ATOM 375 C PRO A 52 0.659 -3.550 5.803 1.00 0.15 C ATOM 376 O PRO A 52 1.193 -2.497 6.157 1.00 0.16 O ATOM 377 CB PRO A 52 -0.861 -4.349 7.628 1.00 0.22 C ATOM 378 CG PRO A 52 -1.924 -5.387 7.626 1.00 0.24 C ATOM 379 CD PRO A 52 -1.846 -6.046 6.283 1.00 0.23 C ATOM 0 HA PRO A 52 -1.325 -2.919 6.002 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.095 -4.763 7.950 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.103 -3.537 8.313 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.766 -6.110 8.426 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.906 -4.942 7.787 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.147 -6.883 6.284 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.813 -6.439 5.969 1.00 0.23 H new ATOM 387 N GLU A 53 1.300 -4.473 5.106 1.00 0.16 N ATOM 388 CA GLU A 53 2.642 -4.246 4.598 1.00 0.14 C ATOM 389 C GLU A 53 2.823 -4.963 3.266 1.00 0.14 C ATOM 390 O GLU A 53 2.173 -5.977 3.003 1.00 0.19 O ATOM 391 CB GLU A 53 3.709 -4.707 5.608 1.00 0.19 C ATOM 392 CG GLU A 53 3.775 -6.213 5.833 1.00 0.43 C ATOM 393 CD GLU A 53 2.560 -6.773 6.546 1.00 0.86 C ATOM 394 OE1 GLU A 53 2.542 -6.768 7.796 1.00 1.09 O ATOM 395 OE2 GLU A 53 1.621 -7.229 5.861 1.00 1.74 O ATOM 0 H GLU A 53 0.912 -5.388 4.879 1.00 0.16 H new ATOM 0 HA GLU A 53 2.772 -3.174 4.446 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.685 -4.363 5.265 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.517 -4.220 6.564 1.00 0.19 H new ATOM 0 HG2 GLU A 53 3.883 -6.712 4.870 1.00 0.43 H new ATOM 0 HG3 GLU A 53 4.667 -6.447 6.414 1.00 0.43 H new ATOM 402 N TRP A 54 3.683 -4.422 2.420 1.00 0.13 N ATOM 403 CA TRP A 54 3.987 -5.038 1.143 1.00 0.13 C ATOM 404 C TRP A 54 5.444 -4.769 0.788 1.00 0.13 C ATOM 405 O TRP A 54 6.059 -3.856 1.332 1.00 0.15 O ATOM 406 CB TRP A 54 3.066 -4.495 0.044 1.00 0.19 C ATOM 407 CG TRP A 54 3.058 -5.325 -1.211 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.889 -5.200 -2.289 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.166 -6.402 -1.519 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.568 -6.135 -3.244 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.515 -6.883 -2.795 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.108 -7.009 -0.840 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.841 -7.938 -3.404 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.441 -8.057 -1.445 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.809 -8.511 -2.715 1.00 0.92 C ATOM 0 H TRP A 54 4.185 -3.552 2.598 1.00 0.13 H new ATOM 0 HA TRP A 54 3.823 -6.113 1.221 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.050 -4.433 0.433 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.374 -3.480 -0.206 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.682 -4.473 -2.378 1.00 1.09 H new ATOM 0 HE1 TRP A 54 4.039 -6.252 -4.141 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.816 -6.665 0.141 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 2.123 -8.291 -4.385 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.379 -8.534 -0.928 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.267 -9.332 -3.161 1.00 0.92 H new ATOM 426 N GLU A 55 5.996 -5.575 -0.099 1.00 0.16 N ATOM 427 CA GLU A 55 7.364 -5.394 -0.559 1.00 0.20 C ATOM 428 C GLU A 55 7.494 -4.101 -1.375 1.00 0.21 C ATOM 429 O GLU A 55 6.620 -3.766 -2.174 1.00 0.22 O ATOM 430 CB GLU A 55 7.783 -6.606 -1.395 1.00 0.27 C ATOM 431 CG GLU A 55 9.230 -6.581 -1.850 1.00 0.35 C ATOM 432 CD GLU A 55 9.589 -7.807 -2.662 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.395 -7.787 -3.896 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.081 -8.790 -2.072 1.00 0.65 O ATOM 0 H GLU A 55 5.514 -6.369 -0.520 1.00 0.16 H new ATOM 0 HA GLU A 55 8.024 -5.311 0.305 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.613 -7.511 -0.812 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.139 -6.667 -2.273 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.407 -5.686 -2.447 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.883 -6.518 -0.980 1.00 0.35 H new ATOM 441 N CYS A 56 8.587 -3.381 -1.163 1.00 0.22 N ATOM 442 CA CYS A 56 8.835 -2.121 -1.851 1.00 0.23 C ATOM 443 C CYS A 56 9.345 -2.360 -3.265 1.00 0.23 C ATOM 444 O CYS A 56 10.460 -2.844 -3.464 1.00 0.26 O ATOM 445 CB CYS A 56 9.843 -1.278 -1.061 1.00 0.25 C ATOM 446 SG CYS A 56 10.598 0.072 -2.002 1.00 0.31 S ATOM 0 H CYS A 56 9.324 -3.652 -0.512 1.00 0.22 H new ATOM 0 HA CYS A 56 7.892 -1.579 -1.918 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.342 -0.859 -0.189 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.633 -1.932 -0.691 1.00 0.25 H new ATOM 0 HG CYS A 56 9.875 1.145 -1.877 1.00 0.31 H new ATOM 451 N LYS A 57 8.505 -2.046 -4.243 1.00 0.25 N ATOM 452 CA LYS A 57 8.876 -2.152 -5.649 1.00 0.28 C ATOM 453 C LYS A 57 9.777 -0.996 -6.083 1.00 0.24 C ATOM 454 O LYS A 57 10.271 -0.979 -7.211 1.00 0.30 O ATOM 455 CB LYS A 57 7.627 -2.182 -6.537 1.00 0.38 C ATOM 456 CG LYS A 57 7.075 -3.575 -6.833 1.00 0.49 C ATOM 457 CD LYS A 57 6.496 -4.265 -5.604 1.00 0.77 C ATOM 458 CE LYS A 57 7.554 -5.029 -4.820 1.00 0.60 C ATOM 459 NZ LYS A 57 8.218 -6.074 -5.642 1.00 0.82 N ATOM 0 H LYS A 57 7.554 -1.713 -4.086 1.00 0.25 H new ATOM 0 HA LYS A 57 9.429 -3.084 -5.765 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.845 -1.593 -6.058 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.861 -1.692 -7.482 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.301 -3.497 -7.596 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.871 -4.194 -7.248 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.033 -3.521 -4.956 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.708 -4.952 -5.913 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.304 -4.330 -4.449 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.093 -5.494 -3.949 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.456 -6.889 -5.041 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.576 -6.379 -6.401 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 9.088 -5.686 -6.060 1.00 0.82 H new ATOM 473 N VAL A 58 9.985 -0.030 -5.194 1.00 0.25 N ATOM 474 CA VAL A 58 10.717 1.176 -5.552 1.00 0.23 C ATOM 475 C VAL A 58 12.223 0.972 -5.444 1.00 0.22 C ATOM 476 O VAL A 58 12.941 1.096 -6.437 1.00 0.25 O ATOM 477 CB VAL A 58 10.304 2.373 -4.670 1.00 0.26 C ATOM 478 CG1 VAL A 58 11.087 3.620 -5.052 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.811 2.629 -4.786 1.00 0.33 C ATOM 0 H VAL A 58 9.659 -0.059 -4.228 1.00 0.25 H new ATOM 0 HA VAL A 58 10.463 1.394 -6.589 1.00 0.23 H new ATOM 0 HB VAL A 58 10.535 2.128 -3.633 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.780 4.451 -4.417 1.00 0.31 H new ATOM 0 HG12 VAL A 58 12.153 3.436 -4.918 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.890 3.868 -6.095 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.537 3.476 -4.157 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.559 2.850 -5.823 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.264 1.744 -4.461 1.00 0.33 H new ATOM 489 N CYS A 59 12.705 0.642 -4.255 1.00 0.24 N ATOM 490 CA CYS A 59 14.138 0.531 -4.043 1.00 0.30 C ATOM 491 C CYS A 59 14.547 -0.875 -3.610 1.00 0.30 C ATOM 492 O CYS A 59 15.524 -1.426 -4.118 1.00 0.38 O ATOM 493 CB CYS A 59 14.600 1.567 -3.011 1.00 0.39 C ATOM 494 SG CYS A 59 16.386 1.578 -2.710 1.00 0.50 S ATOM 0 H CYS A 59 12.133 0.449 -3.433 1.00 0.24 H new ATOM 0 HA CYS A 59 14.628 0.729 -4.996 1.00 0.30 H new ATOM 0 HB2 CYS A 59 14.294 2.558 -3.347 1.00 0.39 H new ATOM 0 HB3 CYS A 59 14.086 1.377 -2.069 1.00 0.39 H new ATOM 0 HG CYS A 59 16.672 2.488 -1.826 1.00 0.50 H new ATOM 499 N GLY A 60 13.801 -1.458 -2.683 1.00 0.28 N ATOM 500 CA GLY A 60 14.122 -2.794 -2.221 1.00 0.36 C ATOM 501 C GLY A 60 14.074 -2.902 -0.713 1.00 0.39 C ATOM 502 O GLY A 60 15.112 -2.947 -0.055 1.00 0.59 O ATOM 0 H GLY A 60 12.984 -1.034 -2.244 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.421 -3.506 -2.657 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.116 -3.069 -2.572 1.00 0.36 H new ATOM 506 N ALA A 61 12.869 -2.934 -0.173 1.00 0.30 N ATOM 507 CA ALA A 61 12.660 -2.997 1.267 1.00 0.31 C ATOM 508 C ALA A 61 11.213 -3.371 1.552 1.00 0.28 C ATOM 509 O ALA A 61 10.490 -3.774 0.643 1.00 0.32 O ATOM 510 CB ALA A 61 13.007 -1.656 1.909 1.00 0.33 C ATOM 0 H ALA A 61 12.007 -2.917 -0.718 1.00 0.30 H new ATOM 0 HA ALA A 61 13.313 -3.757 1.696 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.847 -1.716 2.985 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.052 -1.417 1.710 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.371 -0.877 1.490 1.00 0.33 H new ATOM 516 N GLN A 62 10.789 -3.250 2.799 1.00 0.27 N ATOM 517 CA GLN A 62 9.390 -3.463 3.136 1.00 0.27 C ATOM 518 C GLN A 62 8.670 -2.123 3.234 1.00 0.27 C ATOM 519 O GLN A 62 9.171 -1.176 3.845 1.00 0.52 O ATOM 520 CB GLN A 62 9.245 -4.238 4.449 1.00 0.30 C ATOM 521 CG GLN A 62 7.796 -4.472 4.851 1.00 0.37 C ATOM 522 CD GLN A 62 7.658 -5.240 6.150 1.00 0.42 C ATOM 523 OE1 GLN A 62 7.586 -6.467 6.157 1.00 0.82 O ATOM 524 NE2 GLN A 62 7.621 -4.520 7.260 1.00 1.34 N ATOM 0 H GLN A 62 11.387 -3.008 3.589 1.00 0.27 H new ATOM 0 HA GLN A 62 8.937 -4.059 2.344 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.748 -5.200 4.353 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.752 -3.691 5.244 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.292 -3.510 4.949 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.288 -5.019 4.056 1.00 0.37 H new ATOM 0 HE21 GLN A 62 7.684 -3.503 7.211 1.00 1.34 H new ATOM 0 HE22 GLN A 62 7.530 -4.982 8.165 1.00 1.34 H new ATOM 533 N ALA A 63 7.505 -2.045 2.614 1.00 0.15 N ATOM 534 CA ALA A 63 6.706 -0.836 2.632 1.00 0.14 C ATOM 535 C ALA A 63 5.451 -1.043 3.459 1.00 0.14 C ATOM 536 O ALA A 63 4.760 -2.050 3.313 1.00 0.22 O ATOM 537 CB ALA A 63 6.346 -0.417 1.214 1.00 0.18 C ATOM 0 H ALA A 63 7.090 -2.814 2.088 1.00 0.15 H new ATOM 0 HA ALA A 63 7.293 -0.039 3.089 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.746 0.492 1.245 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.258 -0.231 0.647 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.776 -1.212 0.733 1.00 0.18 H new ATOM 543 N LEU A 64 5.166 -0.097 4.333 1.00 0.12 N ATOM 544 CA LEU A 64 3.983 -0.172 5.166 1.00 0.13 C ATOM 545 C LEU A 64 2.787 0.402 4.429 1.00 0.12 C ATOM 546 O LEU A 64 2.891 1.428 3.753 1.00 0.13 O ATOM 547 CB LEU A 64 4.200 0.567 6.488 1.00 0.17 C ATOM 548 CG LEU A 64 5.291 -0.016 7.390 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.409 0.795 8.671 1.00 0.27 C ATOM 550 CD2 LEU A 64 5.004 -1.479 7.708 1.00 0.25 C ATOM 0 H LEU A 64 5.739 0.733 4.484 1.00 0.12 H new ATOM 0 HA LEU A 64 3.787 -1.220 5.392 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.449 1.605 6.269 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.260 0.574 7.040 1.00 0.17 H new ATOM 0 HG LEU A 64 6.241 0.037 6.857 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.189 0.368 9.302 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.664 1.826 8.427 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.459 0.773 9.204 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.792 -1.873 8.350 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.045 -1.559 8.220 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.970 -2.053 6.782 1.00 0.25 H new ATOM 562 N LEU A 65 1.665 -0.282 4.548 1.00 0.12 N ATOM 563 CA LEU A 65 0.435 0.124 3.897 1.00 0.13 C ATOM 564 C LEU A 65 -0.125 1.371 4.571 1.00 0.15 C ATOM 565 O LEU A 65 -0.380 1.380 5.776 1.00 0.23 O ATOM 566 CB LEU A 65 -0.558 -1.048 3.944 1.00 0.18 C ATOM 567 CG LEU A 65 -1.954 -0.825 3.343 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.866 -0.103 4.322 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.871 -0.061 2.033 1.00 0.26 C ATOM 0 H LEU A 65 1.581 -1.136 5.100 1.00 0.12 H new ATOM 0 HA LEU A 65 0.622 0.378 2.854 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.103 -1.894 3.430 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.684 -1.339 4.987 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.382 -1.806 3.140 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.847 0.040 3.868 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -2.970 -0.698 5.229 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.437 0.867 4.572 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.874 0.082 1.631 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.408 0.910 2.207 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.271 -0.626 1.320 1.00 0.26 H new ATOM 581 N VAL A 66 -0.291 2.421 3.786 1.00 0.20 N ATOM 582 CA VAL A 66 -0.857 3.664 4.277 1.00 0.31 C ATOM 583 C VAL A 66 -2.288 3.814 3.779 1.00 0.42 C ATOM 584 O VAL A 66 -2.520 4.048 2.591 1.00 0.53 O ATOM 585 CB VAL A 66 -0.021 4.880 3.825 1.00 0.39 C ATOM 586 CG1 VAL A 66 -0.635 6.178 4.329 1.00 0.91 C ATOM 587 CG2 VAL A 66 1.418 4.749 4.303 1.00 0.72 C ATOM 0 H VAL A 66 -0.039 2.436 2.798 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.848 3.630 5.366 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.021 4.904 2.735 1.00 0.39 H new ATOM 0 HG11 VAL A 66 -0.028 7.020 3.998 1.00 0.91 H new ATOM 0 HG12 VAL A 66 -1.645 6.281 3.933 1.00 0.91 H new ATOM 0 HG13 VAL A 66 -0.672 6.164 5.418 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.991 5.616 3.974 1.00 0.72 H new ATOM 0 HG22 VAL A 66 1.436 4.694 5.391 1.00 0.72 H new ATOM 0 HG23 VAL A 66 1.859 3.843 3.886 1.00 0.72 H new ATOM 597 N ASP A 67 -3.231 3.679 4.706 1.00 0.51 N ATOM 598 CA ASP A 67 -4.663 3.739 4.411 1.00 0.67 C ATOM 599 C ASP A 67 -5.086 2.672 3.406 1.00 0.71 C ATOM 600 O ASP A 67 -4.878 2.799 2.196 1.00 0.95 O ATOM 601 CB ASP A 67 -5.079 5.118 3.909 1.00 0.86 C ATOM 602 CG ASP A 67 -6.561 5.173 3.600 1.00 1.43 C ATOM 603 OD1 ASP A 67 -7.374 5.140 4.553 1.00 1.54 O ATOM 604 OD2 ASP A 67 -6.922 5.251 2.405 1.00 1.96 O ATOM 0 H ASP A 67 -3.023 3.523 5.692 1.00 0.51 H new ATOM 0 HA ASP A 67 -5.176 3.543 5.352 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -4.835 5.869 4.661 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -4.510 5.367 3.013 1.00 0.86 H new ATOM 609 N GLY A 68 -5.698 1.623 3.921 1.00 0.70 N ATOM 610 CA GLY A 68 -6.155 0.542 3.083 1.00 0.81 C ATOM 611 C GLY A 68 -6.734 -0.583 3.904 1.00 0.82 C ATOM 612 O GLY A 68 -6.215 -1.695 3.908 1.00 1.47 O ATOM 0 H GLY A 68 -5.888 1.500 4.916 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -6.908 0.912 2.387 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.325 0.168 2.484 1.00 0.81 H new ATOM 616 N ASP A 69 -7.806 -0.289 4.621 1.00 1.33 N ATOM 617 CA ASP A 69 -8.475 -1.291 5.442 1.00 1.60 C ATOM 618 C ASP A 69 -9.518 -2.034 4.618 1.00 1.44 C ATOM 619 O ASP A 69 -10.255 -2.874 5.130 1.00 2.01 O ATOM 620 CB ASP A 69 -9.133 -0.639 6.664 1.00 1.97 C ATOM 621 CG ASP A 69 -10.278 0.287 6.297 1.00 2.65 C ATOM 622 OD1 ASP A 69 -10.012 1.428 5.866 1.00 3.03 O ATOM 623 OD2 ASP A 69 -11.452 -0.126 6.420 1.00 3.25 O ATOM 0 H ASP A 69 -8.234 0.636 4.653 1.00 1.33 H new ATOM 0 HA ASP A 69 -7.728 -2.003 5.792 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -9.503 -1.419 7.330 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -8.381 -0.077 7.218 1.00 1.97 H new ATOM 628 N GLY A 70 -9.558 -1.719 3.334 1.00 1.06 N ATOM 629 CA GLY A 70 -10.514 -2.325 2.433 1.00 0.95 C ATOM 630 C GLY A 70 -10.684 -1.493 1.183 1.00 0.84 C ATOM 631 O GLY A 70 -10.193 -1.860 0.117 1.00 0.97 O ATOM 0 H GLY A 70 -8.934 -1.043 2.894 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -10.181 -3.327 2.164 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -11.475 -2.433 2.936 1.00 0.95 H new ATOM 635 N PRO A 71 -11.381 -0.354 1.288 1.00 0.83 N ATOM 636 CA PRO A 71 -11.511 0.588 0.178 1.00 0.85 C ATOM 637 C PRO A 71 -10.198 1.300 -0.129 1.00 0.75 C ATOM 638 O PRO A 71 -9.545 1.845 0.766 1.00 0.86 O ATOM 639 CB PRO A 71 -12.556 1.589 0.670 1.00 1.08 C ATOM 640 CG PRO A 71 -12.515 1.500 2.158 1.00 1.24 C ATOM 641 CD PRO A 71 -12.118 0.089 2.486 1.00 1.05 C ATOM 0 HA PRO A 71 -11.791 0.086 -0.748 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -12.325 2.598 0.330 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -13.547 1.343 0.288 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -11.799 2.211 2.570 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -13.487 1.740 2.589 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -11.494 0.046 3.379 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -12.989 -0.538 2.675 1.00 1.05 H new ATOM 649 N GLU A 72 -9.806 1.276 -1.394 1.00 0.70 N ATOM 650 CA GLU A 72 -8.603 1.964 -1.834 1.00 0.65 C ATOM 651 C GLU A 72 -8.807 3.468 -1.782 1.00 0.88 C ATOM 652 O GLU A 72 -9.856 3.966 -2.199 1.00 1.92 O ATOM 653 CB GLU A 72 -8.253 1.573 -3.267 1.00 0.66 C ATOM 654 CG GLU A 72 -8.117 0.084 -3.506 1.00 0.62 C ATOM 655 CD GLU A 72 -7.881 -0.227 -4.968 1.00 0.51 C ATOM 656 OE1 GLU A 72 -8.869 -0.337 -5.725 1.00 0.55 O ATOM 657 OE2 GLU A 72 -6.705 -0.391 -5.362 1.00 0.61 O ATOM 0 H GLU A 72 -10.306 0.786 -2.136 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.791 1.675 -1.167 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -9.022 1.964 -3.933 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -7.316 2.058 -3.542 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -7.290 -0.306 -2.913 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -9.020 -0.423 -3.167 1.00 0.62 H new ATOM 664 N GLU A 73 -7.804 4.178 -1.274 1.00 0.69 N ATOM 665 CA GLU A 73 -7.816 5.637 -1.255 1.00 0.74 C ATOM 666 C GLU A 73 -9.023 6.151 -0.473 1.00 0.83 C ATOM 667 O GLU A 73 -9.713 7.091 -0.880 1.00 1.12 O ATOM 668 CB GLU A 73 -7.805 6.163 -2.694 1.00 0.88 C ATOM 669 CG GLU A 73 -7.557 7.655 -2.823 1.00 1.10 C ATOM 670 CD GLU A 73 -7.351 8.072 -4.259 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.936 7.435 -5.158 1.00 1.25 O ATOM 672 OE2 GLU A 73 -6.623 9.058 -4.496 1.00 1.65 O ATOM 0 H GLU A 73 -6.966 3.762 -0.867 1.00 0.69 H new ATOM 0 HA GLU A 73 -6.924 6.005 -0.748 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.036 5.631 -3.255 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -8.761 5.926 -3.160 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -8.403 8.201 -2.405 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -6.680 7.929 -2.237 1.00 1.10 H new ATOM 679 N LYS A 74 -9.276 5.515 0.657 1.00 0.97 N ATOM 680 CA LYS A 74 -10.365 5.910 1.527 1.00 1.09 C ATOM 681 C LYS A 74 -9.980 7.187 2.256 1.00 1.20 C ATOM 682 O LYS A 74 -10.719 8.170 2.237 1.00 1.36 O ATOM 683 CB LYS A 74 -10.661 4.796 2.532 1.00 1.26 C ATOM 684 CG LYS A 74 -11.797 5.118 3.489 1.00 1.52 C ATOM 685 CD LYS A 74 -13.142 5.149 2.781 1.00 1.32 C ATOM 686 CE LYS A 74 -14.262 5.531 3.733 1.00 2.05 C ATOM 687 NZ LYS A 74 -14.342 4.619 4.905 1.00 2.48 N ATOM 0 H LYS A 74 -8.737 4.717 0.994 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.262 6.088 0.934 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -10.905 3.884 1.987 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -9.759 4.591 3.109 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -11.823 4.374 4.285 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -11.612 6.083 3.960 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -13.104 5.861 1.957 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -13.349 4.171 2.347 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -14.108 6.553 4.080 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -15.212 5.516 3.198 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -15.232 4.787 5.416 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -14.311 3.632 4.579 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -13.539 4.799 5.541 1.00 2.48 H new ATOM 701 N LYS A 75 -8.795 7.145 2.859 1.00 1.27 N ATOM 702 CA LYS A 75 -8.225 8.259 3.613 1.00 1.54 C ATOM 703 C LYS A 75 -9.254 8.897 4.542 1.00 1.88 C ATOM 704 O LYS A 75 -9.543 8.297 5.599 1.00 2.30 O ATOM 705 CB LYS A 75 -7.623 9.298 2.661 1.00 1.93 C ATOM 706 CG LYS A 75 -6.617 8.705 1.683 1.00 2.79 C ATOM 707 CD LYS A 75 -5.902 9.782 0.884 1.00 3.73 C ATOM 708 CE LYS A 75 -5.006 9.182 -0.191 1.00 4.55 C ATOM 709 NZ LYS A 75 -4.016 8.220 0.364 1.00 4.92 N ATOM 710 OXT LYS A 75 -9.765 9.990 4.222 1.00 2.55 O ATOM 0 H LYS A 75 -8.193 6.322 2.837 1.00 1.27 H new ATOM 0 HA LYS A 75 -7.427 7.863 4.241 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -8.426 9.776 2.100 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -7.135 10.077 3.246 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -5.884 8.112 2.231 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -7.130 8.027 1.001 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -6.637 10.440 0.420 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -5.303 10.397 1.556 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -5.623 8.676 -0.933 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -4.478 9.983 -0.709 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -3.345 7.944 -0.381 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -3.498 8.668 1.147 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -4.511 7.375 0.714 1.00 4.92 H new TER 724 LYS A 75