USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 32 TYR OH : rot -152:sc= 0.19 USER MOD Single : A 34 CYS SG : rot -170:sc= -0.471 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.0271 X(o=-0.027,f=0) USER MOD Single : A 42 MET CE :methyl -115:sc= -1.59 (180deg=-4.1!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.554 USER MOD Single : A 57 LYS NZ :NH3+ 158:sc= 1.2 (180deg=1.13) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0.329 K(o=0.33,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 29 -6.869 3.332 -5.619 1.00 0.55 N ATOM 21 CA ALA A 29 -5.471 2.919 -5.577 1.00 0.47 C ATOM 22 C ALA A 29 -4.986 2.841 -4.138 1.00 0.40 C ATOM 23 O ALA A 29 -5.296 3.719 -3.334 1.00 0.52 O ATOM 24 CB ALA A 29 -4.604 3.884 -6.371 1.00 0.55 C ATOM 0 HA ALA A 29 -5.392 1.930 -6.028 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.564 3.559 -6.328 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.936 3.901 -7.409 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.689 4.884 -5.946 1.00 0.55 H new ATOM 30 N VAL A 30 -4.239 1.796 -3.810 1.00 0.27 N ATOM 31 CA VAL A 30 -3.679 1.664 -2.471 1.00 0.21 C ATOM 32 C VAL A 30 -2.293 2.302 -2.427 1.00 0.22 C ATOM 33 O VAL A 30 -1.569 2.300 -3.426 1.00 0.33 O ATOM 34 CB VAL A 30 -3.589 0.186 -2.015 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.927 -0.518 -2.183 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.499 -0.552 -2.763 1.00 0.24 C ATOM 0 H VAL A 30 -4.008 1.033 -4.446 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.351 2.178 -1.783 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.332 0.182 -0.956 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.837 -1.554 -1.856 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.682 -0.012 -1.582 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.222 -0.493 -3.232 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.460 -1.586 -2.422 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.712 -0.530 -3.832 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.539 -0.071 -2.575 1.00 0.24 H new ATOM 46 N GLU A 31 -1.928 2.852 -1.280 1.00 0.15 N ATOM 47 CA GLU A 31 -0.665 3.564 -1.149 1.00 0.18 C ATOM 48 C GLU A 31 0.245 2.897 -0.122 1.00 0.11 C ATOM 49 O GLU A 31 -0.135 2.704 1.032 1.00 0.16 O ATOM 50 CB GLU A 31 -0.922 5.016 -0.751 1.00 0.30 C ATOM 51 CG GLU A 31 -1.691 5.805 -1.798 1.00 1.31 C ATOM 52 CD GLU A 31 -1.996 7.219 -1.356 1.00 1.37 C ATOM 53 OE1 GLU A 31 -3.001 7.424 -0.645 1.00 1.60 O ATOM 54 OE2 GLU A 31 -1.225 8.135 -1.713 1.00 1.74 O ATOM 0 H GLU A 31 -2.487 2.820 -0.427 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.162 3.536 -2.115 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.477 5.034 0.187 1.00 0.30 H new ATOM 0 HB3 GLU A 31 0.033 5.508 -0.566 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -1.113 5.834 -2.722 1.00 1.31 H new ATOM 0 HG3 GLU A 31 -2.625 5.289 -2.022 1.00 1.31 H new ATOM 61 N TYR A 32 1.444 2.546 -0.551 1.00 0.15 N ATOM 62 CA TYR A 32 2.432 1.964 0.340 1.00 0.14 C ATOM 63 C TYR A 32 3.600 2.919 0.517 1.00 0.15 C ATOM 64 O TYR A 32 4.050 3.544 -0.445 1.00 0.18 O ATOM 65 CB TYR A 32 2.936 0.622 -0.199 1.00 0.18 C ATOM 66 CG TYR A 32 1.924 -0.498 -0.120 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.030 -0.732 -1.155 1.00 0.20 C ATOM 68 CD2 TYR A 32 1.869 -1.325 0.993 1.00 0.17 C ATOM 69 CE1 TYR A 32 0.108 -1.759 -1.084 1.00 0.21 C ATOM 70 CE2 TYR A 32 0.950 -2.353 1.073 1.00 0.19 C ATOM 71 CZ TYR A 32 0.072 -2.567 0.034 1.00 0.20 C ATOM 72 OH TYR A 32 -0.848 -3.588 0.119 1.00 0.23 O ATOM 0 H TYR A 32 1.758 2.654 -1.515 1.00 0.15 H new ATOM 0 HA TYR A 32 1.957 1.790 1.306 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.238 0.751 -1.238 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.827 0.331 0.358 1.00 0.18 H new ATOM 0 HD1 TYR A 32 1.055 -0.101 -2.031 1.00 0.20 H new ATOM 0 HD2 TYR A 32 2.556 -1.162 1.810 1.00 0.17 H new ATOM 0 HE1 TYR A 32 -0.580 -1.928 -1.899 1.00 0.21 H new ATOM 0 HE2 TYR A 32 0.920 -2.987 1.947 1.00 0.19 H new ATOM 0 HH TYR A 32 -1.062 -3.758 1.060 1.00 0.23 H new ATOM 82 N ALA A 33 4.078 3.039 1.743 1.00 0.14 N ATOM 83 CA ALA A 33 5.214 3.895 2.036 1.00 0.15 C ATOM 84 C ALA A 33 6.346 3.077 2.640 1.00 0.25 C ATOM 85 O ALA A 33 6.176 2.434 3.679 1.00 0.35 O ATOM 86 CB ALA A 33 4.802 5.023 2.965 1.00 0.18 C ATOM 0 H ALA A 33 3.696 2.553 2.554 1.00 0.14 H new ATOM 0 HA ALA A 33 5.571 4.338 1.106 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.665 5.655 3.175 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.022 5.619 2.490 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.423 4.606 3.898 1.00 0.18 H new ATOM 92 N CYS A 34 7.493 3.099 1.984 1.00 0.28 N ATOM 93 CA CYS A 34 8.626 2.294 2.402 1.00 0.42 C ATOM 94 C CYS A 34 9.407 2.989 3.504 1.00 0.43 C ATOM 95 O CYS A 34 9.229 4.183 3.756 1.00 0.44 O ATOM 96 CB CYS A 34 9.544 2.032 1.210 1.00 0.49 C ATOM 97 SG CYS A 34 10.295 3.529 0.531 1.00 1.55 S ATOM 0 H CYS A 34 7.664 3.669 1.156 1.00 0.28 H new ATOM 0 HA CYS A 34 8.249 1.347 2.788 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.334 1.346 1.515 1.00 0.49 H new ATOM 0 HB3 CYS A 34 8.974 1.534 0.426 1.00 0.49 H new ATOM 0 HG CYS A 34 10.884 3.247 -0.593 1.00 1.55 H new ATOM 102 N GLU A 35 10.282 2.228 4.151 1.00 0.57 N ATOM 103 CA GLU A 35 11.169 2.762 5.176 1.00 0.65 C ATOM 104 C GLU A 35 12.309 3.555 4.540 1.00 0.62 C ATOM 105 O GLU A 35 13.209 4.034 5.230 1.00 0.72 O ATOM 106 CB GLU A 35 11.746 1.620 6.013 1.00 0.85 C ATOM 107 CG GLU A 35 12.503 0.594 5.184 1.00 0.89 C ATOM 108 CD GLU A 35 13.241 -0.418 6.030 1.00 1.21 C ATOM 109 OE1 GLU A 35 12.641 -1.453 6.379 1.00 1.46 O ATOM 110 OE2 GLU A 35 14.419 -0.178 6.357 1.00 1.99 O ATOM 0 H GLU A 35 10.396 1.229 3.981 1.00 0.57 H new ATOM 0 HA GLU A 35 10.592 3.428 5.818 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.415 2.033 6.768 1.00 0.85 H new ATOM 0 HB3 GLU A 35 10.935 1.122 6.544 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.802 0.073 4.532 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.215 1.109 4.539 1.00 0.89 H new ATOM 117 N LYS A 36 12.273 3.679 3.218 1.00 0.56 N ATOM 118 CA LYS A 36 13.333 4.352 2.489 1.00 0.66 C ATOM 119 C LYS A 36 12.926 5.783 2.157 1.00 0.64 C ATOM 120 O LYS A 36 13.686 6.528 1.540 1.00 0.85 O ATOM 121 CB LYS A 36 13.675 3.580 1.217 1.00 0.74 C ATOM 122 CG LYS A 36 13.836 2.081 1.439 1.00 1.12 C ATOM 123 CD LYS A 36 14.886 1.758 2.497 1.00 1.10 C ATOM 124 CE LYS A 36 16.288 2.100 2.031 1.00 1.30 C ATOM 125 NZ LYS A 36 17.294 1.887 3.104 1.00 1.74 N ATOM 0 H LYS A 36 11.519 3.321 2.632 1.00 0.56 H new ATOM 0 HA LYS A 36 14.221 4.387 3.120 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.891 3.747 0.478 1.00 0.74 H new ATOM 0 HB3 LYS A 36 14.599 3.978 0.797 1.00 0.74 H new ATOM 0 HG2 LYS A 36 12.878 1.656 1.740 1.00 1.12 H new ATOM 0 HG3 LYS A 36 14.114 1.605 0.499 1.00 1.12 H new ATOM 0 HD2 LYS A 36 14.663 2.311 3.410 1.00 1.10 H new ATOM 0 HD3 LYS A 36 14.835 0.698 2.746 1.00 1.10 H new ATOM 0 HE2 LYS A 36 16.543 1.487 1.167 1.00 1.30 H new ATOM 0 HE3 LYS A 36 16.319 3.140 1.705 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 18.240 2.132 2.747 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 17.065 2.491 3.919 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 17.282 0.889 3.398 1.00 1.74 H new ATOM 139 N GLY A 37 11.718 6.156 2.568 1.00 0.50 N ATOM 140 CA GLY A 37 11.267 7.526 2.411 1.00 0.59 C ATOM 141 C GLY A 37 10.454 7.753 1.153 1.00 0.46 C ATOM 142 O GLY A 37 10.145 8.896 0.809 1.00 0.62 O ATOM 0 H GLY A 37 11.042 5.532 3.008 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.667 7.804 3.277 1.00 0.59 H new ATOM 0 HA3 GLY A 37 12.134 8.187 2.398 1.00 0.59 H new ATOM 146 N HIS A 38 10.096 6.684 0.459 1.00 0.30 N ATOM 147 CA HIS A 38 9.329 6.813 -0.773 1.00 0.33 C ATOM 148 C HIS A 38 7.915 6.271 -0.589 1.00 0.28 C ATOM 149 O HIS A 38 7.657 5.454 0.298 1.00 0.40 O ATOM 150 CB HIS A 38 10.019 6.078 -1.933 1.00 0.53 C ATOM 151 CG HIS A 38 11.428 6.528 -2.204 1.00 1.15 C ATOM 152 ND1 HIS A 38 11.708 7.557 -3.078 1.00 1.74 N ATOM 153 CD2 HIS A 38 12.591 6.041 -1.712 1.00 2.06 C ATOM 154 CE1 HIS A 38 13.030 7.665 -3.094 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.605 6.769 -2.282 1.00 2.52 N ATOM 0 H HIS A 38 10.321 5.725 0.723 1.00 0.30 H new ATOM 0 HA HIS A 38 9.273 7.874 -1.016 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.027 5.010 -1.716 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.427 6.215 -2.838 1.00 0.53 H new ATOM 0 HD2 HIS A 38 12.700 5.232 -1.005 1.00 2.06 H new ATOM 0 HE1 HIS A 38 13.574 8.385 -3.687 1.00 2.22 H new ATOM 0 HE2 HIS A 38 14.605 6.650 -2.118 1.00 2.52 H new ATOM 163 N ARG A 39 7.000 6.751 -1.418 1.00 0.22 N ATOM 164 CA ARG A 39 5.632 6.252 -1.439 1.00 0.18 C ATOM 165 C ARG A 39 5.308 5.761 -2.844 1.00 0.20 C ATOM 166 O ARG A 39 5.822 6.306 -3.821 1.00 0.31 O ATOM 167 CB ARG A 39 4.633 7.348 -1.055 1.00 0.21 C ATOM 168 CG ARG A 39 4.918 8.027 0.274 1.00 0.23 C ATOM 169 CD ARG A 39 3.873 9.092 0.578 1.00 0.36 C ATOM 170 NE ARG A 39 4.156 9.810 1.819 1.00 0.88 N ATOM 171 CZ ARG A 39 3.310 10.665 2.397 1.00 1.39 C ATOM 172 NH1 ARG A 39 2.121 10.900 1.851 1.00 1.52 N ATOM 173 NH2 ARG A 39 3.651 11.282 3.523 1.00 1.99 N ATOM 0 H ARG A 39 7.183 7.494 -2.092 1.00 0.22 H new ATOM 0 HA ARG A 39 5.550 5.441 -0.715 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.624 8.104 -1.840 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.634 6.914 -1.019 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.928 7.284 1.071 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.909 8.481 0.249 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.830 9.802 -0.248 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.891 8.624 0.647 1.00 0.36 H new ATOM 0 HE ARG A 39 5.056 9.648 2.271 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.853 10.426 0.988 1.00 1.52 H new ATOM 0 HH12 ARG A 39 1.476 11.554 2.295 1.00 1.52 H new ATOM 0 HH21 ARG A 39 4.561 11.103 3.947 1.00 1.99 H new ATOM 0 HH22 ARG A 39 3.003 11.935 3.963 1.00 1.99 H new ATOM 187 N PHE A 40 4.471 4.745 -2.955 1.00 0.15 N ATOM 188 CA PHE A 40 4.070 4.239 -4.261 1.00 0.16 C ATOM 189 C PHE A 40 2.640 3.724 -4.235 1.00 0.14 C ATOM 190 O PHE A 40 2.129 3.322 -3.186 1.00 0.13 O ATOM 191 CB PHE A 40 5.032 3.150 -4.764 1.00 0.17 C ATOM 192 CG PHE A 40 5.231 1.983 -3.836 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.108 2.072 -2.768 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.559 0.790 -4.050 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.310 0.996 -1.928 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.759 -0.292 -3.215 1.00 0.18 C ATOM 197 CZ PHE A 40 5.635 -0.189 -2.151 1.00 0.17 C ATOM 0 H PHE A 40 4.056 4.254 -2.163 1.00 0.15 H new ATOM 0 HA PHE A 40 4.118 5.074 -4.960 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.661 2.774 -5.718 1.00 0.17 H new ATOM 0 HB3 PHE A 40 6.002 3.608 -4.957 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.640 2.995 -2.590 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.872 0.705 -4.879 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.995 1.080 -1.097 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.231 -1.217 -3.393 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.792 -1.033 -1.495 1.00 0.17 H new ATOM 207 N GLU A 41 2.003 3.748 -5.396 1.00 0.15 N ATOM 208 CA GLU A 41 0.609 3.356 -5.523 1.00 0.15 C ATOM 209 C GLU A 41 0.495 2.047 -6.287 1.00 0.15 C ATOM 210 O GLU A 41 1.195 1.837 -7.277 1.00 0.22 O ATOM 211 CB GLU A 41 -0.178 4.440 -6.255 1.00 0.26 C ATOM 212 CG GLU A 41 -0.090 5.806 -5.603 1.00 1.02 C ATOM 213 CD GLU A 41 -0.717 6.889 -6.450 1.00 0.91 C ATOM 214 OE1 GLU A 41 -0.055 7.368 -7.394 1.00 1.11 O ATOM 215 OE2 GLU A 41 -1.873 7.277 -6.177 1.00 1.38 O ATOM 0 H GLU A 41 2.436 4.039 -6.273 1.00 0.15 H new ATOM 0 HA GLU A 41 0.197 3.223 -4.523 1.00 0.15 H new ATOM 0 HB2 GLU A 41 0.188 4.512 -7.279 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -1.225 4.141 -6.311 1.00 0.26 H new ATOM 0 HG2 GLU A 41 -0.585 5.775 -4.632 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.956 6.052 -5.420 1.00 1.02 H new ATOM 222 N MET A 42 -0.376 1.168 -5.822 1.00 0.16 N ATOM 223 CA MET A 42 -0.622 -0.097 -6.502 1.00 0.25 C ATOM 224 C MET A 42 -2.118 -0.382 -6.539 1.00 0.22 C ATOM 225 O MET A 42 -2.854 0.035 -5.648 1.00 0.19 O ATOM 226 CB MET A 42 0.128 -1.250 -5.817 1.00 0.36 C ATOM 227 CG MET A 42 1.644 -1.145 -5.934 1.00 0.45 C ATOM 228 SD MET A 42 2.498 -2.668 -5.479 1.00 0.41 S ATOM 229 CE MET A 42 1.914 -2.901 -3.805 1.00 0.62 C ATOM 0 H MET A 42 -0.927 1.305 -4.975 1.00 0.16 H new ATOM 0 HA MET A 42 -0.248 -0.017 -7.523 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.146 -1.275 -4.762 1.00 0.36 H new ATOM 0 HB3 MET A 42 -0.197 -2.194 -6.253 1.00 0.36 H new ATOM 0 HG2 MET A 42 1.906 -0.881 -6.959 1.00 0.45 H new ATOM 0 HG3 MET A 42 1.996 -0.334 -5.296 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.751 -2.812 -3.112 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.167 -2.142 -3.571 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.468 -3.891 -3.710 1.00 0.62 H new ATOM 239 N PRO A 43 -2.600 -1.051 -7.592 1.00 0.29 N ATOM 240 CA PRO A 43 -4.008 -1.405 -7.704 1.00 0.30 C ATOM 241 C PRO A 43 -4.360 -2.682 -6.937 1.00 0.25 C ATOM 242 O PRO A 43 -3.767 -3.738 -7.154 1.00 0.30 O ATOM 243 CB PRO A 43 -4.187 -1.608 -9.208 1.00 0.43 C ATOM 244 CG PRO A 43 -2.856 -2.076 -9.695 1.00 0.54 C ATOM 245 CD PRO A 43 -1.821 -1.483 -8.768 1.00 0.41 C ATOM 0 HA PRO A 43 -4.660 -0.643 -7.277 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.965 -2.343 -9.417 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -4.483 -0.681 -9.699 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -2.803 -3.165 -9.689 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -2.685 -1.754 -10.722 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -1.062 -2.216 -8.496 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -1.302 -0.645 -9.233 1.00 0.41 H new ATOM 253 N PHE A 44 -5.313 -2.566 -6.031 1.00 0.23 N ATOM 254 CA PHE A 44 -5.853 -3.710 -5.312 1.00 0.21 C ATOM 255 C PHE A 44 -7.353 -3.736 -5.489 1.00 0.23 C ATOM 256 O PHE A 44 -7.905 -2.962 -6.268 1.00 0.24 O ATOM 257 CB PHE A 44 -5.513 -3.660 -3.815 1.00 0.22 C ATOM 258 CG PHE A 44 -4.219 -4.334 -3.458 1.00 0.27 C ATOM 259 CD1 PHE A 44 -3.014 -3.665 -3.607 1.00 0.29 C ATOM 260 CD2 PHE A 44 -4.201 -5.629 -2.970 1.00 0.33 C ATOM 261 CE1 PHE A 44 -1.820 -4.275 -3.275 1.00 0.36 C ATOM 262 CE2 PHE A 44 -3.009 -6.245 -2.638 1.00 0.39 C ATOM 263 CZ PHE A 44 -1.830 -5.599 -2.804 1.00 0.40 C ATOM 0 H PHE A 44 -5.737 -1.675 -5.771 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.402 -4.614 -5.722 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.467 -2.618 -3.498 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.321 -4.129 -3.254 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -3.009 -2.654 -3.987 1.00 0.29 H new ATOM 0 HD2 PHE A 44 -5.130 -6.165 -2.847 1.00 0.33 H new ATOM 0 HE1 PHE A 44 -0.888 -3.740 -3.376 1.00 0.36 H new ATOM 0 HE2 PHE A 44 -3.018 -7.250 -2.243 1.00 0.39 H new ATOM 0 HZ PHE A 44 -0.901 -6.100 -2.575 1.00 0.40 H new ATOM 273 N SER A 45 -8.003 -4.661 -4.829 1.00 0.27 N ATOM 274 CA SER A 45 -9.444 -4.657 -4.777 1.00 0.33 C ATOM 275 C SER A 45 -9.906 -3.805 -3.605 1.00 0.33 C ATOM 276 O SER A 45 -9.415 -3.955 -2.488 1.00 0.32 O ATOM 277 CB SER A 45 -9.956 -6.071 -4.605 1.00 0.38 C ATOM 278 OG SER A 45 -9.324 -6.959 -5.513 1.00 1.37 O ATOM 0 H SER A 45 -7.559 -5.426 -4.321 1.00 0.27 H new ATOM 0 HA SER A 45 -9.836 -4.244 -5.707 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.777 -6.404 -3.583 1.00 0.38 H new ATOM 0 HB3 SER A 45 -11.034 -6.092 -4.763 1.00 0.38 H new ATOM 0 HG SER A 45 -9.672 -7.866 -5.379 1.00 1.37 H new ATOM 284 N VAL A 46 -10.856 -2.927 -3.860 1.00 0.40 N ATOM 285 CA VAL A 46 -11.360 -2.030 -2.834 1.00 0.47 C ATOM 286 C VAL A 46 -12.294 -2.781 -1.889 1.00 0.47 C ATOM 287 O VAL A 46 -12.662 -2.287 -0.824 1.00 0.59 O ATOM 288 CB VAL A 46 -12.084 -0.829 -3.474 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.507 -1.181 -3.877 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.053 0.384 -2.559 1.00 0.91 C ATOM 0 H VAL A 46 -11.297 -2.814 -4.773 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.516 -1.651 -2.257 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.544 -0.572 -4.385 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -13.985 -0.309 -4.324 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.489 -1.996 -4.600 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.069 -1.490 -2.996 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.571 1.215 -3.038 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.547 0.142 -1.618 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.018 0.666 -2.364 1.00 0.91 H new ATOM 300 N GLU A 47 -12.668 -3.986 -2.297 1.00 0.39 N ATOM 301 CA GLU A 47 -13.506 -4.850 -1.484 1.00 0.47 C ATOM 302 C GLU A 47 -12.654 -5.889 -0.762 1.00 0.42 C ATOM 303 O GLU A 47 -13.176 -6.787 -0.099 1.00 0.54 O ATOM 304 CB GLU A 47 -14.545 -5.542 -2.364 1.00 0.60 C ATOM 305 CG GLU A 47 -15.490 -4.577 -3.057 1.00 0.70 C ATOM 306 CD GLU A 47 -16.391 -5.269 -4.056 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.405 -5.862 -3.637 1.00 1.25 O ATOM 308 OE2 GLU A 47 -16.087 -5.224 -5.267 1.00 0.81 O ATOM 0 H GLU A 47 -12.400 -4.388 -3.195 1.00 0.39 H new ATOM 0 HA GLU A 47 -14.019 -4.243 -0.738 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.032 -6.140 -3.117 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -15.127 -6.232 -1.752 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -16.102 -4.072 -2.309 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.910 -3.808 -3.567 1.00 0.70 H new ATOM 315 N ALA A 48 -11.340 -5.749 -0.886 1.00 0.32 N ATOM 316 CA ALA A 48 -10.406 -6.695 -0.292 1.00 0.32 C ATOM 317 C ALA A 48 -9.801 -6.128 0.980 1.00 0.29 C ATOM 318 O ALA A 48 -9.832 -4.920 1.214 1.00 0.35 O ATOM 319 CB ALA A 48 -9.297 -7.040 -1.281 1.00 0.34 C ATOM 0 H ALA A 48 -10.896 -4.985 -1.396 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.957 -7.602 -0.043 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.607 -7.748 -0.822 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.733 -7.486 -2.175 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.758 -6.133 -1.554 1.00 0.34 H new ATOM 325 N GLU A 49 -9.271 -7.012 1.806 1.00 0.29 N ATOM 326 CA GLU A 49 -8.523 -6.607 2.981 1.00 0.31 C ATOM 327 C GLU A 49 -7.132 -6.165 2.550 1.00 0.29 C ATOM 328 O GLU A 49 -6.246 -6.998 2.358 1.00 0.53 O ATOM 329 CB GLU A 49 -8.419 -7.769 3.971 1.00 0.45 C ATOM 330 CG GLU A 49 -9.764 -8.299 4.441 1.00 1.34 C ATOM 331 CD GLU A 49 -10.548 -7.281 5.241 1.00 1.86 C ATOM 332 OE1 GLU A 49 -10.009 -6.756 6.234 1.00 2.59 O ATOM 333 OE2 GLU A 49 -11.715 -7.014 4.893 1.00 2.15 O ATOM 0 H GLU A 49 -9.346 -8.022 1.683 1.00 0.29 H new ATOM 0 HA GLU A 49 -9.037 -5.782 3.473 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -7.862 -8.582 3.505 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.844 -7.444 4.838 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -10.352 -8.605 3.575 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -9.606 -9.189 5.050 1.00 1.34 H new ATOM 340 N ILE A 50 -6.958 -4.863 2.363 1.00 0.17 N ATOM 341 CA ILE A 50 -5.690 -4.322 1.882 1.00 0.17 C ATOM 342 C ILE A 50 -4.550 -4.692 2.828 1.00 0.15 C ATOM 343 O ILE A 50 -4.564 -4.309 4.000 1.00 0.15 O ATOM 344 CB ILE A 50 -5.745 -2.785 1.728 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.983 -2.365 0.929 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.481 -2.274 1.048 1.00 0.29 C ATOM 347 CD1 ILE A 50 -7.078 -3.004 -0.441 1.00 0.36 C ATOM 0 H ILE A 50 -7.677 -4.161 2.536 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.508 -4.762 0.902 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.811 -2.344 2.723 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.875 -2.620 1.500 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.978 -1.281 0.814 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.535 -1.190 0.947 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.612 -2.539 1.649 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -4.391 -2.726 0.060 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.981 -2.656 -0.943 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -6.205 -2.728 -1.032 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -7.117 -4.088 -0.335 1.00 0.36 H new ATOM 359 N PRO A 51 -3.562 -5.460 2.323 1.00 0.17 N ATOM 360 CA PRO A 51 -2.416 -5.920 3.118 1.00 0.19 C ATOM 361 C PRO A 51 -1.721 -4.773 3.843 1.00 0.16 C ATOM 362 O PRO A 51 -1.320 -3.795 3.212 1.00 0.16 O ATOM 363 CB PRO A 51 -1.478 -6.530 2.074 1.00 0.27 C ATOM 364 CG PRO A 51 -2.367 -6.938 0.954 1.00 0.37 C ATOM 365 CD PRO A 51 -3.489 -5.937 0.929 1.00 0.23 C ATOM 0 HA PRO A 51 -2.718 -6.617 3.900 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.732 -5.808 1.743 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.937 -7.384 2.480 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.826 -6.941 0.008 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.748 -7.948 1.107 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -3.282 -5.121 0.237 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -4.427 -6.394 0.612 1.00 0.23 H new ATOM 373 N PRO A 52 -1.571 -4.886 5.179 1.00 0.17 N ATOM 374 CA PRO A 52 -0.969 -3.834 6.020 1.00 0.16 C ATOM 375 C PRO A 52 0.486 -3.540 5.666 1.00 0.15 C ATOM 376 O PRO A 52 1.063 -2.550 6.124 1.00 0.16 O ATOM 377 CB PRO A 52 -1.052 -4.410 7.439 1.00 0.22 C ATOM 378 CG PRO A 52 -2.079 -5.485 7.369 1.00 0.24 C ATOM 379 CD PRO A 52 -1.996 -6.045 5.981 1.00 0.23 C ATOM 0 HA PRO A 52 -1.489 -2.885 5.890 1.00 0.16 H new ATOM 0 HB2 PRO A 52 -0.089 -4.807 7.759 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.335 -3.642 8.159 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.887 -6.257 8.114 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -3.074 -5.088 7.571 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.279 -6.863 5.919 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.956 -6.437 5.646 1.00 0.23 H new ATOM 387 N GLU A 53 1.081 -4.401 4.860 1.00 0.16 N ATOM 388 CA GLU A 53 2.459 -4.229 4.438 1.00 0.14 C ATOM 389 C GLU A 53 2.723 -5.007 3.159 1.00 0.14 C ATOM 390 O GLU A 53 2.175 -6.093 2.956 1.00 0.19 O ATOM 391 CB GLU A 53 3.419 -4.672 5.548 1.00 0.19 C ATOM 392 CG GLU A 53 3.098 -6.040 6.121 1.00 0.43 C ATOM 393 CD GLU A 53 3.916 -6.363 7.352 1.00 0.86 C ATOM 394 OE1 GLU A 53 3.657 -5.754 8.411 1.00 1.09 O ATOM 395 OE2 GLU A 53 4.802 -7.236 7.274 1.00 1.74 O ATOM 0 H GLU A 53 0.627 -5.233 4.482 1.00 0.16 H new ATOM 0 HA GLU A 53 2.631 -3.171 4.238 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.436 -4.682 5.155 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.395 -3.936 6.352 1.00 0.19 H new ATOM 0 HG2 GLU A 53 2.038 -6.085 6.372 1.00 0.43 H new ATOM 0 HG3 GLU A 53 3.278 -6.800 5.360 1.00 0.43 H new ATOM 402 N TRP A 54 3.543 -4.432 2.296 1.00 0.13 N ATOM 403 CA TRP A 54 3.912 -5.065 1.044 1.00 0.13 C ATOM 404 C TRP A 54 5.374 -4.752 0.755 1.00 0.13 C ATOM 405 O TRP A 54 5.919 -3.796 1.297 1.00 0.15 O ATOM 406 CB TRP A 54 3.023 -4.561 -0.100 1.00 0.19 C ATOM 407 CG TRP A 54 3.045 -5.429 -1.329 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.900 -5.338 -2.392 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.156 -6.512 -1.624 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.600 -6.302 -3.324 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.532 -7.034 -2.876 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.080 -7.094 -0.949 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.869 -8.108 -3.466 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.422 -8.159 -1.535 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.819 -8.656 -2.782 1.00 0.92 C ATOM 0 H TRP A 54 3.969 -3.517 2.443 1.00 0.13 H new ATOM 0 HA TRP A 54 3.772 -6.143 1.125 1.00 0.13 H new ATOM 0 HB2 TRP A 54 1.997 -4.486 0.259 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.339 -3.555 -0.374 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.696 -4.614 -2.486 1.00 1.09 H new ATOM 0 HE1 TRP A 54 4.092 -6.449 -4.205 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.768 -6.718 0.014 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 2.173 -8.494 -4.428 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.412 -8.615 -1.022 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.285 -9.490 -3.213 1.00 0.92 H new ATOM 426 N GLU A 55 6.012 -5.551 -0.077 1.00 0.16 N ATOM 427 CA GLU A 55 7.403 -5.316 -0.428 1.00 0.20 C ATOM 428 C GLU A 55 7.542 -4.036 -1.259 1.00 0.21 C ATOM 429 O GLU A 55 6.671 -3.705 -2.064 1.00 0.22 O ATOM 430 CB GLU A 55 7.963 -6.518 -1.190 1.00 0.27 C ATOM 431 CG GLU A 55 9.420 -6.362 -1.589 1.00 0.35 C ATOM 432 CD GLU A 55 9.936 -7.540 -2.378 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.588 -7.658 -3.570 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.678 -8.365 -1.804 1.00 0.65 O ATOM 0 H GLU A 55 5.593 -6.367 -0.523 1.00 0.16 H new ATOM 0 HA GLU A 55 7.977 -5.187 0.490 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.858 -7.410 -0.572 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.365 -6.679 -2.087 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.535 -5.454 -2.181 1.00 0.35 H new ATOM 0 HG3 GLU A 55 10.027 -6.236 -0.692 1.00 0.35 H new ATOM 441 N CYS A 56 8.640 -3.323 -1.052 1.00 0.22 N ATOM 442 CA CYS A 56 8.911 -2.081 -1.760 1.00 0.23 C ATOM 443 C CYS A 56 9.528 -2.360 -3.125 1.00 0.23 C ATOM 444 O CYS A 56 10.680 -2.791 -3.223 1.00 0.26 O ATOM 445 CB CYS A 56 9.851 -1.200 -0.929 1.00 0.25 C ATOM 446 SG CYS A 56 10.651 0.132 -1.856 1.00 0.31 S ATOM 0 H CYS A 56 9.368 -3.590 -0.389 1.00 0.22 H new ATOM 0 HA CYS A 56 7.967 -1.557 -1.911 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.285 -0.763 -0.106 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.622 -1.831 -0.486 1.00 0.25 H new ATOM 0 HG CYS A 56 11.420 0.814 -1.060 1.00 0.31 H new ATOM 451 N LYS A 57 8.743 -2.144 -4.172 1.00 0.25 N ATOM 452 CA LYS A 57 9.225 -2.278 -5.545 1.00 0.28 C ATOM 453 C LYS A 57 10.072 -1.073 -5.955 1.00 0.24 C ATOM 454 O LYS A 57 10.626 -1.046 -7.050 1.00 0.30 O ATOM 455 CB LYS A 57 8.056 -2.432 -6.528 1.00 0.38 C ATOM 456 CG LYS A 57 7.455 -3.832 -6.610 1.00 0.49 C ATOM 457 CD LYS A 57 6.787 -4.258 -5.311 1.00 0.77 C ATOM 458 CE LYS A 57 7.640 -5.249 -4.534 1.00 0.60 C ATOM 459 NZ LYS A 57 7.694 -6.588 -5.184 1.00 0.82 N ATOM 0 H LYS A 57 7.762 -1.873 -4.098 1.00 0.25 H new ATOM 0 HA LYS A 57 9.843 -3.175 -5.581 1.00 0.28 H new ATOM 0 HB2 LYS A 57 7.270 -1.733 -6.244 1.00 0.38 H new ATOM 0 HB3 LYS A 57 8.397 -2.142 -7.522 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.724 -3.863 -7.418 1.00 0.49 H new ATOM 0 HG3 LYS A 57 8.239 -4.546 -6.862 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.599 -3.379 -4.694 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.818 -4.707 -5.531 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.652 -4.855 -4.437 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.241 -5.354 -3.525 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.540 -7.098 -4.859 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 6.844 -7.131 -4.931 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 7.735 -6.471 -6.217 1.00 0.82 H new ATOM 473 N VAL A 58 10.168 -0.080 -5.081 1.00 0.25 N ATOM 474 CA VAL A 58 10.818 1.173 -5.434 1.00 0.23 C ATOM 475 C VAL A 58 12.325 1.117 -5.203 1.00 0.22 C ATOM 476 O VAL A 58 13.111 1.271 -6.141 1.00 0.25 O ATOM 477 CB VAL A 58 10.222 2.357 -4.642 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.958 3.652 -4.957 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.742 2.504 -4.945 1.00 0.33 C ATOM 0 H VAL A 58 9.806 -0.118 -4.128 1.00 0.25 H new ATOM 0 HA VAL A 58 10.636 1.327 -6.498 1.00 0.23 H new ATOM 0 HB VAL A 58 10.344 2.148 -3.579 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.518 4.469 -4.386 1.00 0.31 H new ATOM 0 HG12 VAL A 58 12.009 3.547 -4.689 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.875 3.868 -6.022 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.336 3.343 -4.379 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.605 2.685 -6.011 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.220 1.590 -4.663 1.00 0.33 H new ATOM 489 N CYS A 59 12.733 0.886 -3.966 1.00 0.24 N ATOM 490 CA CYS A 59 14.144 0.953 -3.628 1.00 0.30 C ATOM 491 C CYS A 59 14.736 -0.425 -3.355 1.00 0.30 C ATOM 492 O CYS A 59 15.829 -0.742 -3.825 1.00 0.38 O ATOM 493 CB CYS A 59 14.348 1.864 -2.416 1.00 0.39 C ATOM 494 SG CYS A 59 16.072 2.037 -1.896 1.00 0.50 S ATOM 0 H CYS A 59 12.116 0.653 -3.188 1.00 0.24 H new ATOM 0 HA CYS A 59 14.669 1.367 -4.489 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.950 2.852 -2.648 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.766 1.474 -1.581 1.00 0.39 H new ATOM 0 HG CYS A 59 16.137 2.828 -0.866 1.00 0.50 H new ATOM 499 N GLY A 60 14.025 -1.241 -2.596 1.00 0.28 N ATOM 500 CA GLY A 60 14.530 -2.561 -2.275 1.00 0.36 C ATOM 501 C GLY A 60 14.398 -2.869 -0.801 1.00 0.39 C ATOM 502 O GLY A 60 15.383 -3.190 -0.135 1.00 0.59 O ATOM 0 H GLY A 60 13.113 -1.017 -2.198 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.986 -3.309 -2.853 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.577 -2.631 -2.569 1.00 0.36 H new ATOM 506 N ALA A 61 13.188 -2.756 -0.290 1.00 0.30 N ATOM 507 CA ALA A 61 12.924 -2.984 1.121 1.00 0.31 C ATOM 508 C ALA A 61 11.480 -3.419 1.297 1.00 0.28 C ATOM 509 O ALA A 61 10.835 -3.813 0.327 1.00 0.32 O ATOM 510 CB ALA A 61 13.213 -1.720 1.923 1.00 0.33 C ATOM 0 H ALA A 61 12.363 -2.505 -0.835 1.00 0.30 H new ATOM 0 HA ALA A 61 13.578 -3.773 1.492 1.00 0.31 H new ATOM 0 HB1 ALA A 61 13.011 -1.904 2.978 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.259 -1.440 1.797 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.576 -0.910 1.568 1.00 0.33 H new ATOM 516 N GLN A 62 10.979 -3.387 2.519 1.00 0.27 N ATOM 517 CA GLN A 62 9.562 -3.598 2.749 1.00 0.27 C ATOM 518 C GLN A 62 8.871 -2.251 2.938 1.00 0.27 C ATOM 519 O GLN A 62 9.484 -1.291 3.411 1.00 0.52 O ATOM 520 CB GLN A 62 9.320 -4.504 3.957 1.00 0.30 C ATOM 521 CG GLN A 62 7.865 -4.922 4.101 1.00 0.37 C ATOM 522 CD GLN A 62 7.614 -5.809 5.299 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.307 -5.721 6.313 1.00 0.82 O ATOM 524 NE2 GLN A 62 6.615 -6.670 5.190 1.00 1.34 N ATOM 0 H GLN A 62 11.528 -3.218 3.362 1.00 0.27 H new ATOM 0 HA GLN A 62 9.141 -4.100 1.878 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.942 -5.395 3.867 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.635 -3.986 4.863 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.244 -4.030 4.182 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.554 -5.446 3.198 1.00 0.37 H new ATOM 0 HE21 GLN A 62 6.067 -6.709 4.331 1.00 1.34 H new ATOM 0 HE22 GLN A 62 6.393 -7.295 5.965 1.00 1.34 H new ATOM 533 N ALA A 63 7.612 -2.176 2.548 1.00 0.15 N ATOM 534 CA ALA A 63 6.849 -0.951 2.673 1.00 0.14 C ATOM 535 C ALA A 63 5.582 -1.188 3.476 1.00 0.14 C ATOM 536 O ALA A 63 4.989 -2.265 3.421 1.00 0.22 O ATOM 537 CB ALA A 63 6.509 -0.399 1.301 1.00 0.18 C ATOM 0 H ALA A 63 7.095 -2.955 2.140 1.00 0.15 H new ATOM 0 HA ALA A 63 7.459 -0.219 3.203 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.936 0.521 1.411 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.429 -0.190 0.755 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.918 -1.131 0.751 1.00 0.18 H new ATOM 543 N LEU A 64 5.170 -0.181 4.218 1.00 0.12 N ATOM 544 CA LEU A 64 3.984 -0.287 5.041 1.00 0.13 C ATOM 545 C LEU A 64 2.803 0.370 4.348 1.00 0.12 C ATOM 546 O LEU A 64 2.941 1.423 3.722 1.00 0.13 O ATOM 547 CB LEU A 64 4.225 0.350 6.409 1.00 0.17 C ATOM 548 CG LEU A 64 5.346 -0.295 7.230 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.524 0.429 8.555 1.00 0.27 C ATOM 550 CD2 LEU A 64 5.057 -1.772 7.465 1.00 0.25 C ATOM 0 H LEU A 64 5.641 0.723 4.268 1.00 0.12 H new ATOM 0 HA LEU A 64 3.756 -1.342 5.189 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.459 1.405 6.267 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.300 0.303 6.984 1.00 0.17 H new ATOM 0 HG LEU A 64 6.274 -0.211 6.665 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.325 -0.044 9.123 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.779 1.472 8.368 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.596 0.379 9.125 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.865 -2.212 8.050 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.117 -1.877 8.007 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.982 -2.285 6.506 1.00 0.25 H new ATOM 562 N LEU A 65 1.654 -0.271 4.444 1.00 0.12 N ATOM 563 CA LEU A 65 0.440 0.234 3.834 1.00 0.13 C ATOM 564 C LEU A 65 -0.096 1.387 4.671 1.00 0.15 C ATOM 565 O LEU A 65 -0.329 1.237 5.869 1.00 0.23 O ATOM 566 CB LEU A 65 -0.579 -0.911 3.718 1.00 0.18 C ATOM 567 CG LEU A 65 -1.877 -0.618 2.948 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.842 0.210 3.776 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.586 0.077 1.631 1.00 0.26 C ATOM 0 H LEU A 65 1.536 -1.152 4.944 1.00 0.12 H new ATOM 0 HA LEU A 65 0.639 0.610 2.831 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.085 -1.756 3.239 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.848 -1.228 4.726 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.349 -1.578 2.737 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.748 0.397 3.200 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -3.097 -0.332 4.687 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.375 1.160 4.037 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.522 0.272 1.108 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.074 1.020 1.823 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -0.952 -0.561 1.015 1.00 0.26 H new ATOM 581 N VAL A 66 -0.276 2.538 4.043 1.00 0.20 N ATOM 582 CA VAL A 66 -0.713 3.721 4.759 1.00 0.31 C ATOM 583 C VAL A 66 -2.210 3.975 4.554 1.00 0.42 C ATOM 584 O VAL A 66 -2.657 4.312 3.454 1.00 0.53 O ATOM 585 CB VAL A 66 0.116 4.967 4.360 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.553 4.819 4.839 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.099 5.191 2.857 1.00 0.72 C ATOM 0 H VAL A 66 -0.127 2.676 3.043 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.545 3.536 5.820 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.341 5.833 4.839 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.125 5.701 4.552 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.566 4.715 5.924 1.00 0.91 H new ATOM 0 HG13 VAL A 66 1.999 3.934 4.384 1.00 0.91 H new ATOM 0 HG21 VAL A 66 0.691 6.074 2.614 1.00 0.72 H new ATOM 0 HG22 VAL A 66 0.522 4.321 2.355 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.928 5.339 2.523 1.00 0.72 H new