USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 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 4 LYS NZ :NH3+ -130:sc= -0.895 (180deg=-4.47!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.0983 USER MOD Set 1.3: A 51 THR OG1 : rot 43:sc= 1.15 USER MOD Set 2.1: A 8 ASN : amide:sc= -0.702 K(o=-1.2,f=-7.7!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -141:sc= -0.543 (180deg=-0.679) USER MOD Single : A 2 THR OG1 : rot 34:sc= 0.281 USER MOD Single : A 3 TYR OH : rot 130:sc= -0.952 USER MOD Single : A 10 LYS NZ :NH3+ -130:sc= -1.86 (180deg=-4.3!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.201 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -101:sc= -2.25! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.27! K(o=-1.3!,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0319 K(o=-0.032,f=-1.8) USER MOD Single : A 37 ASN : amide:sc= -3.01! C(o=-3!,f=-2.8!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00128 USER MOD Single : A 50 LYS NZ :NH3+ -159:sc= -0.0766 (180deg=-0.551) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.107 -3.130 6.351 1.00 0.23 N ATOM 21 CA THR A 2 -8.775 -2.538 6.672 1.00 0.19 C ATOM 22 C THR A 2 -7.743 -3.048 5.668 1.00 0.15 C ATOM 23 O THR A 2 -7.665 -4.229 5.393 1.00 0.20 O ATOM 24 CB THR A 2 -8.355 -2.954 8.086 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.420 -2.696 8.990 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.117 -2.161 8.511 1.00 0.23 C ATOM 0 HA THR A 2 -8.837 -1.451 6.617 1.00 0.19 H new ATOM 0 HB THR A 2 -8.120 -4.018 8.095 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.277 -2.838 8.536 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.821 -2.459 9.517 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.300 -2.362 7.818 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.346 -1.095 8.501 1.00 0.23 H new ATOM 34 N TYR A 3 -6.947 -2.163 5.124 1.00 0.10 N ATOM 35 CA TYR A 3 -5.900 -2.575 4.135 1.00 0.08 C ATOM 36 C TYR A 3 -4.523 -2.281 4.726 1.00 0.09 C ATOM 37 O TYR A 3 -4.354 -1.343 5.481 1.00 0.18 O ATOM 38 CB TYR A 3 -6.077 -1.780 2.842 1.00 0.08 C ATOM 39 CG TYR A 3 -7.399 -2.138 2.206 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.469 -3.197 1.295 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.551 -1.414 2.530 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.694 -3.532 0.707 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.776 -1.749 1.942 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.848 -2.809 1.030 1.00 0.15 C ATOM 45 OH TYR A 3 -11.055 -3.140 0.450 1.00 0.19 O ATOM 0 H TYR A 3 -6.977 -1.163 5.323 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.994 -3.639 3.918 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.040 -0.711 3.052 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.260 -1.998 2.154 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.579 -3.755 1.046 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.495 -0.597 3.234 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.749 -4.349 0.003 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.666 -1.190 2.192 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.738 -3.231 1.146 1.00 0.19 H new ATOM 55 N LYS A 4 -3.538 -3.080 4.399 1.00 0.10 N ATOM 56 CA LYS A 4 -2.159 -2.870 4.942 1.00 0.10 C ATOM 57 C LYS A 4 -1.195 -2.573 3.795 1.00 0.10 C ATOM 58 O LYS A 4 -1.306 -3.130 2.720 1.00 0.11 O ATOM 59 CB LYS A 4 -1.698 -4.142 5.652 1.00 0.12 C ATOM 60 CG LYS A 4 -0.286 -3.932 6.210 1.00 0.23 C ATOM 61 CD LYS A 4 0.104 -5.117 7.104 1.00 0.45 C ATOM 62 CE LYS A 4 0.375 -6.365 6.251 1.00 1.22 C ATOM 63 NZ LYS A 4 -0.917 -7.003 5.875 1.00 1.98 N ATOM 0 H LYS A 4 -3.631 -3.879 3.771 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.171 -2.033 5.640 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.387 -4.390 6.460 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.705 -4.982 4.957 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.427 -3.833 5.391 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.246 -3.005 6.782 1.00 0.23 H new ATOM 0 HD2 LYS A 4 0.992 -4.866 7.685 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.695 -5.322 7.816 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.932 -6.091 5.355 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.993 -7.071 6.807 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -0.879 -8.019 6.095 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.691 -6.561 6.411 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.084 -6.875 4.856 1.00 1.98 H new ATOM 77 N LEU A 5 -0.239 -1.710 4.026 1.00 0.11 N ATOM 78 CA LEU A 5 0.767 -1.368 2.973 1.00 0.11 C ATOM 79 C LEU A 5 2.156 -1.736 3.489 1.00 0.11 C ATOM 80 O LEU A 5 2.565 -1.300 4.547 1.00 0.12 O ATOM 81 CB LEU A 5 0.707 0.143 2.687 1.00 0.11 C ATOM 82 CG LEU A 5 1.877 0.584 1.787 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.817 -0.165 0.450 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.777 2.092 1.530 1.00 0.13 C ATOM 0 H LEU A 5 -0.110 -1.221 4.912 1.00 0.11 H new ATOM 0 HA LEU A 5 0.554 -1.917 2.056 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.239 0.388 2.204 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.738 0.696 3.626 1.00 0.11 H new ATOM 0 HG LEU A 5 2.820 0.356 2.284 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.647 0.151 -0.182 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.887 -1.238 0.630 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.875 0.058 -0.050 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.603 2.408 0.893 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.832 2.315 1.035 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.825 2.627 2.479 1.00 0.13 H new ATOM 96 N ILE A 6 2.896 -2.511 2.739 1.00 0.11 N ATOM 97 CA ILE A 6 4.277 -2.885 3.166 1.00 0.13 C ATOM 98 C ILE A 6 5.248 -2.062 2.324 1.00 0.10 C ATOM 99 O ILE A 6 5.208 -2.098 1.111 1.00 0.10 O ATOM 100 CB ILE A 6 4.508 -4.380 2.919 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.490 -5.193 3.725 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.924 -4.757 3.362 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.549 -6.660 3.295 1.00 0.33 C ATOM 0 H ILE A 6 2.601 -2.903 1.845 1.00 0.11 H new ATOM 0 HA ILE A 6 4.424 -2.688 4.228 1.00 0.13 H new ATOM 0 HB ILE A 6 4.389 -4.596 1.857 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.703 -5.107 4.791 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.487 -4.797 3.567 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.089 -5.820 3.187 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.650 -4.178 2.791 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.042 -4.542 4.424 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.824 -7.237 3.869 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.315 -6.738 2.233 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.550 -7.052 3.476 1.00 0.33 H new ATOM 115 N LEU A 7 6.102 -1.298 2.952 1.00 0.11 N ATOM 116 CA LEU A 7 7.056 -0.442 2.184 1.00 0.12 C ATOM 117 C LEU A 7 8.432 -1.101 2.130 1.00 0.11 C ATOM 118 O LEU A 7 9.080 -1.283 3.141 1.00 0.14 O ATOM 119 CB LEU A 7 7.188 0.906 2.899 1.00 0.16 C ATOM 120 CG LEU A 7 5.870 1.688 2.815 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.924 2.865 3.794 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.646 2.221 1.386 1.00 0.25 C ATOM 0 H LEU A 7 6.181 -1.229 3.967 1.00 0.11 H new ATOM 0 HA LEU A 7 6.681 -0.308 1.169 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.457 0.746 3.943 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.992 1.487 2.448 1.00 0.16 H new ATOM 0 HG LEU A 7 5.046 1.022 3.072 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.991 3.426 3.740 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.064 2.489 4.808 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.756 3.519 3.532 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.707 2.773 1.346 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.467 2.883 1.112 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.605 1.385 0.688 1.00 0.25 H new ATOM 134 N ASN A 8 8.893 -1.439 0.951 1.00 0.10 N ATOM 135 CA ASN A 8 10.241 -2.064 0.797 1.00 0.11 C ATOM 136 C ASN A 8 11.051 -1.173 -0.142 1.00 0.12 C ATOM 137 O ASN A 8 11.397 -1.558 -1.241 1.00 0.14 O ATOM 138 CB ASN A 8 10.089 -3.455 0.178 1.00 0.12 C ATOM 139 CG ASN A 8 11.419 -4.203 0.265 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.081 -4.175 1.285 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.842 -4.878 -0.769 1.00 0.17 N ATOM 0 H ASN A 8 8.384 -1.306 0.077 1.00 0.10 H new ATOM 0 HA ASN A 8 10.737 -2.162 1.762 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.312 -4.013 0.700 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.776 -3.369 -0.863 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.728 -5.382 -0.722 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.287 -4.902 -1.624 1.00 0.17 H new ATOM 148 N GLY A 9 11.359 0.018 0.291 1.00 0.14 N ATOM 149 CA GLY A 9 12.155 0.948 -0.558 1.00 0.18 C ATOM 150 C GLY A 9 13.637 0.591 -0.467 1.00 0.20 C ATOM 151 O GLY A 9 14.050 -0.177 0.379 1.00 0.24 O ATOM 0 H GLY A 9 11.092 0.389 1.203 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.820 0.887 -1.593 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.999 1.976 -0.232 1.00 0.18 H new ATOM 155 N LYS A 10 14.448 1.176 -1.304 1.00 0.24 N ATOM 156 CA LYS A 10 15.910 0.908 -1.239 1.00 0.30 C ATOM 157 C LYS A 10 16.437 1.406 0.106 1.00 0.34 C ATOM 158 O LYS A 10 17.275 0.787 0.731 1.00 0.52 O ATOM 159 CB LYS A 10 16.618 1.656 -2.369 1.00 0.38 C ATOM 160 CG LYS A 10 18.124 1.395 -2.289 1.00 1.13 C ATOM 161 CD LYS A 10 18.813 1.930 -3.550 1.00 1.51 C ATOM 162 CE LYS A 10 18.619 3.449 -3.653 1.00 2.19 C ATOM 163 NZ LYS A 10 17.290 3.742 -4.263 1.00 2.71 N ATOM 0 H LYS A 10 14.159 1.830 -2.032 1.00 0.24 H new ATOM 0 HA LYS A 10 16.098 -0.161 -1.344 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.232 1.328 -3.334 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.419 2.725 -2.293 1.00 0.38 H new ATOM 0 HG2 LYS A 10 18.539 1.878 -1.404 1.00 1.13 H new ATOM 0 HG3 LYS A 10 18.312 0.326 -2.187 1.00 1.13 H new ATOM 0 HD2 LYS A 10 19.876 1.693 -3.521 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.401 1.442 -4.434 1.00 1.51 H new ATOM 0 HE2 LYS A 10 18.685 3.902 -2.664 1.00 2.19 H new ATOM 0 HE3 LYS A 10 19.413 3.887 -4.258 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 17.408 4.422 -5.041 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.875 2.862 -4.631 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 16.659 4.147 -3.542 1.00 2.71 H new ATOM 177 N THR A 11 15.946 2.540 0.540 1.00 0.41 N ATOM 178 CA THR A 11 16.399 3.130 1.840 1.00 0.53 C ATOM 179 C THR A 11 15.200 3.321 2.771 1.00 0.44 C ATOM 180 O THR A 11 15.353 3.443 3.970 1.00 0.49 O ATOM 181 CB THR A 11 17.040 4.495 1.567 1.00 0.71 C ATOM 182 OG1 THR A 11 16.961 5.300 2.737 1.00 0.78 O ATOM 183 CG2 THR A 11 16.301 5.189 0.420 1.00 0.92 C ATOM 0 H THR A 11 15.243 3.089 0.045 1.00 0.41 H new ATOM 0 HA THR A 11 17.118 2.460 2.311 1.00 0.53 H new ATOM 0 HB THR A 11 18.085 4.354 1.292 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.372 6.172 2.562 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.758 6.160 0.227 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.363 4.574 -0.478 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.255 5.328 0.693 1.00 0.92 H new ATOM 191 N LEU A 12 14.009 3.353 2.233 1.00 0.33 N ATOM 192 CA LEU A 12 12.798 3.544 3.092 1.00 0.30 C ATOM 193 C LEU A 12 12.140 2.187 3.352 1.00 0.30 C ATOM 194 O LEU A 12 11.725 1.508 2.435 1.00 0.60 O ATOM 195 CB LEU A 12 11.814 4.464 2.361 1.00 0.35 C ATOM 196 CG LEU A 12 10.588 4.747 3.242 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.008 5.498 4.519 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.598 5.600 2.443 1.00 0.55 C ATOM 0 H LEU A 12 13.820 3.255 1.235 1.00 0.33 H new ATOM 0 HA LEU A 12 13.082 3.992 4.044 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.307 5.401 2.101 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.499 4.000 1.426 1.00 0.35 H new ATOM 0 HG LEU A 12 10.123 3.805 3.533 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.129 5.691 5.133 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.717 4.891 5.082 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.476 6.444 4.247 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.721 5.810 3.056 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.074 6.538 2.157 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.293 5.060 1.546 1.00 0.55 H new ATOM 210 N LYS A 13 12.033 1.788 4.598 1.00 0.20 N ATOM 211 CA LYS A 13 11.393 0.475 4.925 1.00 0.18 C ATOM 212 C LYS A 13 10.429 0.646 6.100 1.00 0.21 C ATOM 213 O LYS A 13 10.767 1.203 7.126 1.00 0.29 O ATOM 214 CB LYS A 13 12.472 -0.547 5.290 1.00 0.20 C ATOM 215 CG LYS A 13 13.265 -0.907 4.034 1.00 0.28 C ATOM 216 CD LYS A 13 14.349 -1.929 4.382 1.00 0.81 C ATOM 217 CE LYS A 13 15.133 -2.280 3.118 1.00 1.32 C ATOM 218 NZ LYS A 13 14.209 -2.888 2.118 1.00 2.02 N ATOM 0 H LYS A 13 12.363 2.318 5.405 1.00 0.20 H new ATOM 0 HA LYS A 13 10.839 0.121 4.056 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.137 -0.137 6.050 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.015 -1.441 5.715 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.597 -1.315 3.276 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.719 -0.011 3.610 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.020 -1.522 5.139 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.897 -2.826 4.805 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.597 -1.385 2.704 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.938 -2.975 3.357 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.693 -3.666 1.626 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.366 -3.256 2.603 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.923 -2.166 1.426 1.00 2.02 H new ATOM 232 N GLY A 14 9.233 0.166 5.946 1.00 0.19 N ATOM 233 CA GLY A 14 8.245 0.299 7.053 1.00 0.24 C ATOM 234 C GLY A 14 6.902 -0.300 6.648 1.00 0.20 C ATOM 235 O GLY A 14 6.742 -0.839 5.570 1.00 0.19 O ATOM 0 H GLY A 14 8.894 -0.310 5.110 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.620 -0.204 7.945 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.118 1.351 7.310 1.00 0.24 H new ATOM 239 N GLU A 15 5.929 -0.200 7.515 1.00 0.19 N ATOM 240 CA GLU A 15 4.574 -0.744 7.215 1.00 0.18 C ATOM 241 C GLU A 15 3.526 0.206 7.794 1.00 0.18 C ATOM 242 O GLU A 15 3.763 0.881 8.777 1.00 0.24 O ATOM 243 CB GLU A 15 4.418 -2.125 7.862 1.00 0.23 C ATOM 244 CG GLU A 15 5.465 -3.093 7.294 1.00 0.43 C ATOM 245 CD GLU A 15 6.823 -2.852 7.960 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.869 -2.108 8.926 1.00 1.51 O ATOM 247 OE2 GLU A 15 7.799 -3.413 7.487 1.00 1.68 O ATOM 0 H GLU A 15 6.018 0.242 8.430 1.00 0.19 H new ATOM 0 HA GLU A 15 4.443 -0.836 6.137 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.534 -2.044 8.943 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.416 -2.511 7.677 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.148 -4.122 7.460 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.551 -2.956 6.216 1.00 0.43 H new ATOM 254 N THR A 16 2.368 0.264 7.200 1.00 0.16 N ATOM 255 CA THR A 16 1.300 1.169 7.717 1.00 0.17 C ATOM 256 C THR A 16 -0.066 0.600 7.343 1.00 0.16 C ATOM 257 O THR A 16 -0.172 -0.310 6.544 1.00 0.25 O ATOM 258 CB THR A 16 1.471 2.571 7.119 1.00 0.18 C ATOM 259 OG1 THR A 16 0.428 3.414 7.589 1.00 0.34 O ATOM 260 CG2 THR A 16 1.422 2.496 5.594 1.00 0.30 C ATOM 0 H THR A 16 2.112 -0.278 6.375 1.00 0.16 H new ATOM 0 HA THR A 16 1.375 1.241 8.802 1.00 0.17 H new ATOM 0 HB THR A 16 2.435 2.978 7.424 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.536 4.311 7.209 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.544 3.495 5.176 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.225 1.852 5.235 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.462 2.087 5.281 1.00 0.30 H new ATOM 268 N THR A 17 -1.119 1.119 7.925 1.00 0.15 N ATOM 269 CA THR A 17 -2.490 0.605 7.627 1.00 0.14 C ATOM 270 C THR A 17 -3.455 1.781 7.480 1.00 0.15 C ATOM 271 O THR A 17 -3.197 2.874 7.942 1.00 0.21 O ATOM 272 CB THR A 17 -2.962 -0.280 8.783 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.060 0.504 9.964 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.963 -1.416 9.005 1.00 0.20 C ATOM 0 H THR A 17 -1.086 1.883 8.600 1.00 0.15 H new ATOM 0 HA THR A 17 -2.466 0.029 6.702 1.00 0.14 H new ATOM 0 HB THR A 17 -3.937 -0.703 8.542 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.364 -0.059 10.706 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.303 -2.044 9.829 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.888 -2.017 8.098 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.985 -0.999 9.246 1.00 0.20 H new ATOM 282 N THR A 18 -4.568 1.557 6.845 1.00 0.13 N ATOM 283 CA THR A 18 -5.565 2.651 6.670 1.00 0.16 C ATOM 284 C THR A 18 -6.952 2.029 6.518 1.00 0.14 C ATOM 285 O THR A 18 -7.085 0.869 6.183 1.00 0.12 O ATOM 286 CB THR A 18 -5.212 3.480 5.422 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.917 4.711 5.466 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.598 2.720 4.143 1.00 0.18 C ATOM 0 H THR A 18 -4.833 0.661 6.437 1.00 0.13 H new ATOM 0 HA THR A 18 -5.554 3.311 7.538 1.00 0.16 H new ATOM 0 HB THR A 18 -4.137 3.662 5.411 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.695 5.244 4.674 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.341 3.321 3.271 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.057 1.775 4.104 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.670 2.524 4.146 1.00 0.18 H new ATOM 296 N GLU A 19 -7.987 2.791 6.753 1.00 0.17 N ATOM 297 CA GLU A 19 -9.373 2.252 6.616 1.00 0.19 C ATOM 298 C GLU A 19 -9.947 2.728 5.284 1.00 0.20 C ATOM 299 O GLU A 19 -9.860 3.890 4.943 1.00 0.28 O ATOM 300 CB GLU A 19 -10.238 2.778 7.768 1.00 0.27 C ATOM 301 CG GLU A 19 -11.602 2.074 7.765 1.00 1.13 C ATOM 302 CD GLU A 19 -12.503 2.675 6.681 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.255 3.800 6.282 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.428 1.995 6.267 1.00 2.16 O ATOM 0 H GLU A 19 -7.932 3.770 7.036 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.360 1.163 6.648 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.734 2.608 8.719 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.375 3.855 7.668 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -11.469 1.007 7.587 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.076 2.178 8.741 1.00 1.13 H new ATOM 311 N ALA A 20 -10.523 1.841 4.519 1.00 0.20 N ATOM 312 CA ALA A 20 -11.089 2.251 3.201 1.00 0.24 C ATOM 313 C ALA A 20 -12.323 1.396 2.894 1.00 0.28 C ATOM 314 O ALA A 20 -12.373 0.221 3.203 1.00 0.39 O ATOM 315 CB ALA A 20 -10.021 2.053 2.114 1.00 0.25 C ATOM 0 H ALA A 20 -10.626 0.852 4.748 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.383 3.300 3.227 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.427 2.350 1.147 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.149 2.664 2.345 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.729 1.003 2.078 1.00 0.25 H new ATOM 321 N VAL A 21 -13.320 1.985 2.298 1.00 0.27 N ATOM 322 CA VAL A 21 -14.559 1.219 1.981 1.00 0.33 C ATOM 323 C VAL A 21 -14.229 0.066 1.035 1.00 0.29 C ATOM 324 O VAL A 21 -14.893 -0.950 1.029 1.00 0.38 O ATOM 325 CB VAL A 21 -15.578 2.145 1.317 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.998 3.236 2.305 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.947 2.792 0.084 1.00 0.55 C ATOM 0 H VAL A 21 -13.332 2.965 2.016 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.977 0.818 2.905 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.454 1.568 1.020 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.725 3.896 1.831 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.446 2.776 3.186 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.123 3.814 2.603 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.672 3.453 -0.391 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.072 3.369 0.383 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.647 2.016 -0.620 1.00 0.55 H new ATOM 337 N ASP A 22 -13.215 0.212 0.227 1.00 0.23 N ATOM 338 CA ASP A 22 -12.868 -0.887 -0.719 1.00 0.24 C ATOM 339 C ASP A 22 -11.410 -0.759 -1.161 1.00 0.20 C ATOM 340 O ASP A 22 -10.723 0.186 -0.823 1.00 0.26 O ATOM 341 CB ASP A 22 -13.782 -0.808 -1.944 1.00 0.27 C ATOM 342 CG ASP A 22 -13.473 0.463 -2.738 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.759 1.305 -2.218 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.952 0.571 -3.855 1.00 1.16 O ATOM 0 H ASP A 22 -12.616 1.037 0.180 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.004 -1.846 -0.219 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.638 -1.686 -2.574 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.826 -0.808 -1.631 1.00 0.27 H new ATOM 349 N ALA A 23 -10.935 -1.714 -1.908 1.00 0.19 N ATOM 350 CA ALA A 23 -9.523 -1.674 -2.373 1.00 0.18 C ATOM 351 C ALA A 23 -9.330 -0.527 -3.366 1.00 0.19 C ATOM 352 O ALA A 23 -8.309 0.132 -3.369 1.00 0.26 O ATOM 353 CB ALA A 23 -9.179 -3.001 -3.054 1.00 0.23 C ATOM 0 H ALA A 23 -11.468 -2.526 -2.218 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.867 -1.516 -1.517 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.145 -2.977 -3.397 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.307 -3.818 -2.344 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.840 -3.154 -3.907 1.00 0.23 H new ATOM 359 N ALA A 24 -10.292 -0.279 -4.216 1.00 0.22 N ATOM 360 CA ALA A 24 -10.146 0.822 -5.208 1.00 0.24 C ATOM 361 C ALA A 24 -9.755 2.114 -4.491 1.00 0.22 C ATOM 362 O ALA A 24 -8.949 2.880 -4.982 1.00 0.27 O ATOM 363 CB ALA A 24 -11.471 1.023 -5.948 1.00 0.29 C ATOM 0 H ALA A 24 -11.172 -0.793 -4.265 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.368 0.561 -5.925 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.364 1.829 -6.674 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.742 0.103 -6.465 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.252 1.281 -5.233 1.00 0.29 H new ATOM 369 N THR A 25 -10.295 2.366 -3.320 1.00 0.20 N ATOM 370 CA THR A 25 -9.935 3.594 -2.560 1.00 0.21 C ATOM 371 C THR A 25 -8.522 3.451 -2.003 1.00 0.17 C ATOM 372 O THR A 25 -7.775 4.406 -1.920 1.00 0.23 O ATOM 373 CB THR A 25 -10.932 3.802 -1.415 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.212 2.550 -0.805 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.230 4.409 -1.957 1.00 0.36 C ATOM 0 H THR A 25 -10.976 1.763 -2.859 1.00 0.20 H new ATOM 0 HA THR A 25 -9.972 4.458 -3.224 1.00 0.21 H new ATOM 0 HB THR A 25 -10.501 4.482 -0.680 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.076 2.216 -1.124 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.934 4.554 -1.137 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.015 5.370 -2.425 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.666 3.736 -2.695 1.00 0.36 H new ATOM 383 N ALA A 26 -8.147 2.259 -1.624 1.00 0.12 N ATOM 384 CA ALA A 26 -6.783 2.043 -1.078 1.00 0.12 C ATOM 385 C ALA A 26 -5.764 2.424 -2.148 1.00 0.13 C ATOM 386 O ALA A 26 -4.741 3.018 -1.871 1.00 0.18 O ATOM 387 CB ALA A 26 -6.640 0.569 -0.702 1.00 0.12 C ATOM 0 H ALA A 26 -8.731 1.424 -1.671 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.614 2.656 -0.193 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.643 0.391 -0.299 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.387 0.311 0.049 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.788 -0.049 -1.588 1.00 0.12 H new ATOM 393 N GLU A 27 -6.031 2.068 -3.364 1.00 0.13 N ATOM 394 CA GLU A 27 -5.060 2.399 -4.440 1.00 0.17 C ATOM 395 C GLU A 27 -4.817 3.908 -4.476 1.00 0.18 C ATOM 396 O GLU A 27 -3.693 4.363 -4.494 1.00 0.27 O ATOM 397 CB GLU A 27 -5.623 1.944 -5.789 1.00 0.21 C ATOM 398 CG GLU A 27 -5.625 0.416 -5.852 1.00 0.30 C ATOM 399 CD GLU A 27 -6.293 -0.041 -7.151 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.750 0.814 -7.891 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.336 -1.238 -7.382 1.00 1.03 O ATOM 0 H GLU A 27 -6.868 1.568 -3.662 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.118 1.888 -4.242 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.636 2.325 -5.920 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.022 2.351 -6.602 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.604 0.038 -5.803 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.157 0.007 -4.993 1.00 0.30 H new ATOM 408 N LYS A 28 -5.856 4.693 -4.496 1.00 0.17 N ATOM 409 CA LYS A 28 -5.666 6.170 -4.544 1.00 0.21 C ATOM 410 C LYS A 28 -5.031 6.679 -3.244 1.00 0.19 C ATOM 411 O LYS A 28 -4.189 7.555 -3.261 1.00 0.23 O ATOM 412 CB LYS A 28 -7.023 6.846 -4.746 1.00 0.28 C ATOM 413 CG LYS A 28 -7.524 6.560 -6.163 1.00 1.25 C ATOM 414 CD LYS A 28 -8.979 7.020 -6.301 1.00 1.32 C ATOM 415 CE LYS A 28 -9.073 8.533 -6.076 1.00 1.98 C ATOM 416 NZ LYS A 28 -10.344 9.042 -6.663 1.00 2.67 N ATOM 0 H LYS A 28 -6.826 4.378 -4.481 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.000 6.411 -5.373 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.740 6.476 -4.013 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.934 7.921 -4.589 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.899 7.077 -6.891 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.448 5.494 -6.377 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.357 6.767 -7.292 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.605 6.497 -5.578 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.037 8.756 -5.010 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -8.221 9.034 -6.536 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.410 10.069 -6.511 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -10.360 8.841 -7.683 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.151 8.572 -6.205 1.00 2.67 H new ATOM 430 N VAL A 29 -5.441 6.163 -2.116 1.00 0.18 N ATOM 431 CA VAL A 29 -4.874 6.654 -0.825 1.00 0.18 C ATOM 432 C VAL A 29 -3.410 6.222 -0.671 1.00 0.15 C ATOM 433 O VAL A 29 -2.543 7.033 -0.417 1.00 0.18 O ATOM 434 CB VAL A 29 -5.701 6.085 0.335 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.024 6.405 1.671 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.097 6.709 0.315 1.00 0.23 C ATOM 0 H VAL A 29 -6.141 5.426 -2.032 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.913 7.743 -0.816 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.776 5.003 0.222 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.619 5.997 2.488 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.029 5.961 1.690 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.941 7.486 1.787 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.687 6.307 1.138 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.014 7.790 0.423 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.586 6.475 -0.630 1.00 0.23 H new ATOM 446 N PHE A 30 -3.126 4.955 -0.798 1.00 0.10 N ATOM 447 CA PHE A 30 -1.714 4.509 -0.625 1.00 0.09 C ATOM 448 C PHE A 30 -0.825 5.143 -1.695 1.00 0.10 C ATOM 449 O PHE A 30 0.302 5.509 -1.430 1.00 0.15 O ATOM 450 CB PHE A 30 -1.601 2.980 -0.706 1.00 0.10 C ATOM 451 CG PHE A 30 -2.086 2.338 0.585 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.515 2.684 1.826 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.111 1.387 0.540 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.974 2.079 3.002 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.565 0.784 1.718 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.998 1.130 2.948 1.00 0.10 C ATOM 0 H PHE A 30 -3.799 4.219 -1.011 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.382 4.830 0.362 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.190 2.610 -1.546 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.565 2.696 -0.893 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.723 3.417 1.870 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.553 1.117 -0.408 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.536 2.346 3.952 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.356 0.049 1.677 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.351 0.664 3.856 1.00 0.10 H new ATOM 466 N LYS A 31 -1.310 5.288 -2.895 1.00 0.10 N ATOM 467 CA LYS A 31 -0.459 5.910 -3.944 1.00 0.12 C ATOM 468 C LYS A 31 -0.103 7.335 -3.527 1.00 0.13 C ATOM 469 O LYS A 31 1.018 7.774 -3.694 1.00 0.16 O ATOM 470 CB LYS A 31 -1.202 5.924 -5.279 1.00 0.13 C ATOM 471 CG LYS A 31 -1.228 4.507 -5.866 1.00 0.21 C ATOM 472 CD LYS A 31 -2.226 4.433 -7.031 1.00 0.67 C ATOM 473 CE LYS A 31 -1.631 5.106 -8.271 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.550 4.914 -9.429 1.00 2.07 N ATOM 0 H LYS A 31 -2.245 5.007 -3.192 1.00 0.10 H new ATOM 0 HA LYS A 31 0.456 5.329 -4.060 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.219 6.289 -5.137 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.712 6.607 -5.973 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.232 4.231 -6.213 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.506 3.791 -5.093 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.465 3.393 -7.251 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -3.159 4.923 -6.753 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -1.481 6.169 -8.084 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.653 4.681 -8.495 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -2.147 5.371 -10.272 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -2.671 3.897 -9.611 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.474 5.340 -9.213 1.00 2.07 H new ATOM 488 N GLN A 32 -1.033 8.066 -2.965 1.00 0.13 N ATOM 489 CA GLN A 32 -0.713 9.452 -2.526 1.00 0.16 C ATOM 490 C GLN A 32 0.226 9.370 -1.326 1.00 0.16 C ATOM 491 O GLN A 32 1.201 10.089 -1.228 1.00 0.19 O ATOM 492 CB GLN A 32 -1.999 10.172 -2.112 1.00 0.19 C ATOM 493 CG GLN A 32 -1.682 11.633 -1.784 1.00 0.28 C ATOM 494 CD GLN A 32 -2.962 12.351 -1.355 1.00 1.02 C ATOM 495 OE1 GLN A 32 -2.917 13.481 -0.909 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.107 11.735 -1.455 1.00 1.77 N ATOM 0 H GLN A 32 -1.992 7.763 -2.794 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.243 10.002 -3.341 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.733 10.120 -2.916 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.441 9.681 -1.245 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.940 11.685 -0.988 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.250 12.127 -2.655 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.145 10.787 -1.829 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.965 12.201 -1.159 1.00 1.77 H new ATOM 505 N TYR A 33 -0.063 8.481 -0.416 1.00 0.14 N ATOM 506 CA TYR A 33 0.802 8.318 0.783 1.00 0.15 C ATOM 507 C TYR A 33 2.206 7.941 0.324 1.00 0.16 C ATOM 508 O TYR A 33 3.188 8.531 0.727 1.00 0.19 O ATOM 509 CB TYR A 33 0.232 7.201 1.659 1.00 0.17 C ATOM 510 CG TYR A 33 1.051 7.059 2.919 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.147 6.191 2.946 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.704 7.788 4.062 1.00 0.21 C ATOM 513 CE1 TYR A 33 2.899 6.052 4.118 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.457 7.650 5.233 1.00 0.24 C ATOM 515 CZ TYR A 33 2.554 6.782 5.262 1.00 0.26 C ATOM 516 OH TYR A 33 3.295 6.645 6.418 1.00 0.30 O ATOM 0 H TYR A 33 -0.868 7.856 -0.453 1.00 0.14 H new ATOM 0 HA TYR A 33 0.837 9.246 1.354 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.805 7.421 1.913 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.232 6.260 1.108 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.413 5.628 2.063 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.144 8.456 4.040 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.745 5.382 4.140 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.191 8.214 6.115 1.00 0.24 H new ATOM 0 HH TYR A 33 2.922 7.223 7.116 1.00 0.30 H new ATOM 526 N ALA A 34 2.301 6.963 -0.533 1.00 0.15 N ATOM 527 CA ALA A 34 3.630 6.536 -1.045 1.00 0.18 C ATOM 528 C ALA A 34 4.293 7.704 -1.773 1.00 0.20 C ATOM 529 O ALA A 34 5.460 7.985 -1.584 1.00 0.25 O ATOM 530 CB ALA A 34 3.423 5.380 -2.022 1.00 0.20 C ATOM 0 H ALA A 34 1.508 6.438 -0.902 1.00 0.15 H new ATOM 0 HA ALA A 34 4.267 6.220 -0.219 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.388 5.053 -2.409 1.00 0.20 H new ATOM 0 HB2 ALA A 34 2.939 4.551 -1.507 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.794 5.711 -2.849 1.00 0.20 H new ATOM 536 N ASN A 35 3.556 8.383 -2.608 1.00 0.20 N ATOM 537 CA ASN A 35 4.146 9.528 -3.351 1.00 0.25 C ATOM 538 C ASN A 35 4.639 10.566 -2.346 1.00 0.26 C ATOM 539 O ASN A 35 5.697 11.142 -2.502 1.00 0.33 O ATOM 540 CB ASN A 35 3.085 10.153 -4.258 1.00 0.29 C ATOM 541 CG ASN A 35 3.711 11.297 -5.056 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.913 11.342 -5.233 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.944 12.229 -5.549 1.00 1.23 N ATOM 0 H ASN A 35 2.574 8.194 -2.807 1.00 0.20 H new ATOM 0 HA ASN A 35 4.979 9.182 -3.964 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.681 9.401 -4.935 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.253 10.524 -3.660 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.352 12.996 -6.083 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.936 12.191 -5.400 1.00 1.23 H new ATOM 550 N ASP A 36 3.881 10.807 -1.312 1.00 0.26 N ATOM 551 CA ASP A 36 4.304 11.805 -0.295 1.00 0.30 C ATOM 552 C ASP A 36 5.599 11.330 0.364 1.00 0.32 C ATOM 553 O ASP A 36 6.353 12.113 0.908 1.00 0.45 O ATOM 554 CB ASP A 36 3.212 11.944 0.768 1.00 0.38 C ATOM 555 CG ASP A 36 1.993 12.642 0.162 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.154 13.297 -0.854 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.919 12.510 0.726 1.00 1.19 O ATOM 0 H ASP A 36 2.986 10.354 -1.129 1.00 0.26 H new ATOM 0 HA ASP A 36 4.468 12.771 -0.773 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.931 10.961 1.146 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.587 12.516 1.617 1.00 0.38 H new ATOM 562 N ASN A 37 5.862 10.047 0.328 1.00 0.33 N ATOM 563 CA ASN A 37 7.105 9.510 0.960 1.00 0.40 C ATOM 564 C ASN A 37 8.197 9.336 -0.099 1.00 0.42 C ATOM 565 O ASN A 37 9.249 8.790 0.170 1.00 0.59 O ATOM 566 CB ASN A 37 6.803 8.153 1.601 1.00 0.43 C ATOM 567 CG ASN A 37 5.726 8.325 2.673 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.832 9.187 3.523 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.691 7.532 2.675 1.00 0.59 N ATOM 0 H ASN A 37 5.266 9.347 -0.114 1.00 0.33 H new ATOM 0 HA ASN A 37 7.450 10.210 1.721 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.466 7.447 0.842 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.709 7.738 2.043 1.00 0.43 H new ATOM 0 HD21 ASN A 37 3.971 7.635 3.390 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.602 6.808 1.962 1.00 0.59 H new ATOM 576 N GLY A 38 7.974 9.812 -1.294 1.00 0.32 N ATOM 577 CA GLY A 38 9.017 9.687 -2.351 1.00 0.38 C ATOM 578 C GLY A 38 9.174 8.230 -2.798 1.00 0.39 C ATOM 579 O GLY A 38 10.252 7.812 -3.173 1.00 0.72 O ATOM 0 H GLY A 38 7.116 10.281 -1.583 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.749 10.307 -3.207 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.969 10.060 -1.973 1.00 0.38 H new ATOM 583 N VAL A 39 8.114 7.452 -2.783 1.00 0.24 N ATOM 584 CA VAL A 39 8.204 6.021 -3.230 1.00 0.22 C ATOM 585 C VAL A 39 7.457 5.863 -4.555 1.00 0.25 C ATOM 586 O VAL A 39 6.291 6.186 -4.661 1.00 0.40 O ATOM 587 CB VAL A 39 7.551 5.117 -2.184 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.605 3.665 -2.662 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.300 5.241 -0.859 1.00 0.32 C ATOM 0 H VAL A 39 7.186 7.748 -2.479 1.00 0.24 H new ATOM 0 HA VAL A 39 9.251 5.744 -3.354 1.00 0.22 H new ATOM 0 HB VAL A 39 6.513 5.419 -2.044 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.140 3.019 -1.917 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.070 3.573 -3.607 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.644 3.367 -2.803 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.833 4.596 -0.115 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.339 4.941 -0.999 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.264 6.275 -0.516 1.00 0.32 H new ATOM 599 N ASP A 40 8.111 5.354 -5.567 1.00 0.27 N ATOM 600 CA ASP A 40 7.422 5.162 -6.879 1.00 0.29 C ATOM 601 C ASP A 40 8.060 4.002 -7.651 1.00 0.26 C ATOM 602 O ASP A 40 9.114 4.145 -8.238 1.00 0.36 O ATOM 603 CB ASP A 40 7.524 6.446 -7.706 1.00 0.39 C ATOM 604 CG ASP A 40 8.996 6.799 -7.927 1.00 0.66 C ATOM 605 OD1 ASP A 40 9.820 6.315 -7.170 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.272 7.550 -8.848 1.00 1.21 O ATOM 0 H ASP A 40 9.089 5.064 -5.543 1.00 0.27 H new ATOM 0 HA ASP A 40 6.373 4.928 -6.695 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.024 6.313 -8.665 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.017 7.263 -7.192 1.00 0.39 H new ATOM 611 N GLY A 41 7.449 2.847 -7.631 1.00 0.20 N ATOM 612 CA GLY A 41 8.063 1.683 -8.346 1.00 0.22 C ATOM 613 C GLY A 41 6.996 0.664 -8.755 1.00 0.18 C ATOM 614 O GLY A 41 6.005 1.008 -9.367 1.00 0.26 O ATOM 0 H GLY A 41 6.565 2.657 -7.159 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.593 2.034 -9.231 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.800 1.204 -7.702 1.00 0.22 H new ATOM 618 N GLU A 42 7.198 -0.595 -8.454 1.00 0.13 N ATOM 619 CA GLU A 42 6.206 -1.635 -8.864 1.00 0.15 C ATOM 620 C GLU A 42 5.151 -1.821 -7.776 1.00 0.14 C ATOM 621 O GLU A 42 5.458 -2.078 -6.630 1.00 0.18 O ATOM 622 CB GLU A 42 6.932 -2.961 -9.089 1.00 0.21 C ATOM 623 CG GLU A 42 7.981 -2.792 -10.191 1.00 0.31 C ATOM 624 CD GLU A 42 7.285 -2.483 -11.518 1.00 1.28 C ATOM 625 OE1 GLU A 42 6.496 -3.305 -11.956 1.00 2.07 O ATOM 626 OE2 GLU A 42 7.553 -1.431 -12.074 1.00 1.98 O ATOM 0 H GLU A 42 8.007 -0.947 -7.942 1.00 0.13 H new ATOM 0 HA GLU A 42 5.716 -1.314 -9.783 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.410 -3.287 -8.165 1.00 0.21 H new ATOM 0 HB3 GLU A 42 6.218 -3.735 -9.369 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.668 -1.986 -9.933 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.576 -3.701 -10.284 1.00 0.31 H new ATOM 633 N TRP A 43 3.900 -1.688 -8.136 1.00 0.13 N ATOM 634 CA TRP A 43 2.794 -1.847 -7.146 1.00 0.11 C ATOM 635 C TRP A 43 2.133 -3.217 -7.311 1.00 0.11 C ATOM 636 O TRP A 43 1.855 -3.653 -8.410 1.00 0.13 O ATOM 637 CB TRP A 43 1.745 -0.764 -7.408 1.00 0.12 C ATOM 638 CG TRP A 43 2.233 0.547 -6.894 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.124 1.350 -7.518 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.862 1.219 -5.663 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.323 2.478 -6.740 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.565 2.440 -5.585 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.991 0.886 -4.615 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.407 3.303 -4.502 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.827 1.747 -3.524 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.531 2.953 -3.466 1.00 0.12 C ATOM 0 H TRP A 43 3.595 -1.473 -9.085 1.00 0.13 H new ATOM 0 HA TRP A 43 3.197 -1.760 -6.137 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.541 -0.693 -8.476 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.806 -1.029 -6.922 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.601 1.146 -8.465 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.951 3.242 -6.989 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.442 -0.043 -4.650 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.955 4.233 -4.462 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.154 1.478 -2.723 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.400 3.615 -2.623 1.00 0.12 H new ATOM 657 N THR A 44 1.856 -3.887 -6.222 1.00 0.10 N ATOM 658 CA THR A 44 1.184 -5.222 -6.296 1.00 0.10 C ATOM 659 C THR A 44 0.093 -5.262 -5.223 1.00 0.11 C ATOM 660 O THR A 44 0.205 -4.622 -4.196 1.00 0.22 O ATOM 661 CB THR A 44 2.204 -6.332 -6.027 1.00 0.12 C ATOM 662 OG1 THR A 44 2.469 -6.399 -4.634 1.00 0.22 O ATOM 663 CG2 THR A 44 3.501 -6.034 -6.778 1.00 0.22 C ATOM 0 H THR A 44 2.068 -3.565 -5.277 1.00 0.10 H new ATOM 0 HA THR A 44 0.754 -5.373 -7.286 1.00 0.10 H new ATOM 0 HB THR A 44 1.801 -7.285 -6.370 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.121 -7.110 -4.459 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.224 -6.826 -6.584 1.00 0.22 H new ATOM 0 HG22 THR A 44 3.298 -5.982 -7.848 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.907 -5.081 -6.439 1.00 0.22 H new ATOM 671 N TYR A 45 -0.970 -5.990 -5.457 1.00 0.09 N ATOM 672 CA TYR A 45 -2.084 -6.050 -4.456 1.00 0.09 C ATOM 673 C TYR A 45 -2.581 -7.491 -4.313 1.00 0.10 C ATOM 674 O TYR A 45 -2.774 -8.194 -5.283 1.00 0.10 O ATOM 675 CB TYR A 45 -3.231 -5.151 -4.932 1.00 0.10 C ATOM 676 CG TYR A 45 -4.441 -5.341 -4.041 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.367 -5.004 -2.684 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.633 -5.856 -4.569 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.483 -5.180 -1.856 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.747 -6.031 -3.741 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.673 -5.693 -2.385 1.00 0.11 C ATOM 682 OH TYR A 45 -7.773 -5.867 -1.569 1.00 0.12 O ATOM 0 H TYR A 45 -1.116 -6.547 -6.299 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.723 -5.705 -3.487 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -2.917 -4.107 -4.915 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.488 -5.390 -5.964 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.449 -4.608 -2.275 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.691 -6.118 -5.615 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.425 -4.920 -0.809 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.665 -6.427 -4.149 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.516 -6.231 -2.094 1.00 0.12 H new ATOM 692 N ASP A 46 -2.802 -7.918 -3.094 1.00 0.10 N ATOM 693 CA ASP A 46 -3.305 -9.307 -2.840 1.00 0.12 C ATOM 694 C ASP A 46 -4.709 -9.222 -2.237 1.00 0.13 C ATOM 695 O ASP A 46 -4.891 -8.786 -1.119 1.00 0.19 O ATOM 696 CB ASP A 46 -2.371 -10.015 -1.856 1.00 0.13 C ATOM 697 CG ASP A 46 -2.874 -11.438 -1.609 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.986 -11.732 -2.018 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.141 -12.211 -1.014 1.00 0.21 O ATOM 0 H ASP A 46 -2.654 -7.358 -2.254 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.336 -9.867 -3.775 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.357 -10.040 -2.255 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.330 -9.464 -0.916 1.00 0.13 H new ATOM 704 N ASP A 47 -5.702 -9.634 -2.973 1.00 0.17 N ATOM 705 CA ASP A 47 -7.098 -9.581 -2.454 1.00 0.20 C ATOM 706 C ASP A 47 -7.271 -10.570 -1.297 1.00 0.22 C ATOM 707 O ASP A 47 -8.086 -10.373 -0.418 1.00 0.31 O ATOM 708 CB ASP A 47 -8.070 -9.938 -3.581 1.00 0.26 C ATOM 709 CG ASP A 47 -9.504 -9.647 -3.133 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.735 -9.612 -1.937 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.348 -9.467 -3.997 1.00 1.16 O ATOM 0 H ASP A 47 -5.607 -10.008 -3.917 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.306 -8.574 -2.091 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.833 -9.361 -4.475 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.967 -10.991 -3.844 1.00 0.26 H new ATOM 716 N ALA A 48 -6.520 -11.638 -1.295 1.00 0.21 N ATOM 717 CA ALA A 48 -6.654 -12.645 -0.203 1.00 0.23 C ATOM 718 C ALA A 48 -6.240 -12.034 1.140 1.00 0.22 C ATOM 719 O ALA A 48 -6.858 -12.281 2.157 1.00 0.30 O ATOM 720 CB ALA A 48 -5.753 -13.842 -0.510 1.00 0.29 C ATOM 0 H ALA A 48 -5.819 -11.857 -2.003 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.694 -12.964 -0.141 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.847 -14.582 0.285 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.052 -14.289 -1.458 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.717 -13.510 -0.576 1.00 0.29 H new ATOM 726 N THR A 49 -5.198 -11.243 1.150 1.00 0.19 N ATOM 727 CA THR A 49 -4.731 -10.613 2.428 1.00 0.21 C ATOM 728 C THR A 49 -5.100 -9.129 2.438 1.00 0.18 C ATOM 729 O THR A 49 -4.812 -8.419 3.381 1.00 0.20 O ATOM 730 CB THR A 49 -3.208 -10.751 2.540 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.590 -10.051 1.470 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.814 -12.229 2.480 1.00 0.42 C ATOM 0 H THR A 49 -4.646 -11.004 0.326 1.00 0.19 H new ATOM 0 HA THR A 49 -5.210 -11.114 3.269 1.00 0.21 H new ATOM 0 HB THR A 49 -2.878 -10.331 3.490 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.616 -10.137 1.542 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.731 -12.320 2.560 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.285 -12.765 3.304 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.145 -12.656 1.533 1.00 0.42 H new ATOM 740 N LYS A 50 -5.730 -8.644 1.399 1.00 0.15 N ATOM 741 CA LYS A 50 -6.102 -7.199 1.372 1.00 0.14 C ATOM 742 C LYS A 50 -4.863 -6.374 1.727 1.00 0.13 C ATOM 743 O LYS A 50 -4.923 -5.426 2.484 1.00 0.16 O ATOM 744 CB LYS A 50 -7.221 -6.936 2.383 1.00 0.18 C ATOM 745 CG LYS A 50 -8.481 -7.681 1.936 1.00 0.29 C ATOM 746 CD LYS A 50 -9.615 -7.432 2.931 1.00 0.81 C ATOM 747 CE LYS A 50 -10.868 -8.181 2.474 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.318 -7.644 1.158 1.00 2.16 N ATOM 0 H LYS A 50 -6.001 -9.181 0.575 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.459 -6.919 0.381 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.918 -7.270 3.375 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.421 -5.867 2.454 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.778 -7.347 0.942 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.276 -8.749 1.865 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.321 -7.767 3.926 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.822 -6.364 3.003 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.657 -9.247 2.390 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.661 -8.070 3.214 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.322 -7.876 1.013 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.195 -6.611 1.144 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.751 -8.070 0.397 1.00 2.16 H new ATOM 762 N THR A 51 -3.735 -6.767 1.194 1.00 0.11 N ATOM 763 CA THR A 51 -2.452 -6.055 1.496 1.00 0.11 C ATOM 764 C THR A 51 -1.837 -5.501 0.213 1.00 0.09 C ATOM 765 O THR A 51 -1.713 -6.188 -0.781 1.00 0.09 O ATOM 766 CB THR A 51 -1.466 -7.044 2.125 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.020 -7.562 3.326 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.151 -6.327 2.440 1.00 0.23 C ATOM 0 H THR A 51 -3.645 -7.558 0.556 1.00 0.11 H new ATOM 0 HA THR A 51 -2.658 -5.232 2.181 1.00 0.11 H new ATOM 0 HB THR A 51 -1.276 -7.860 1.428 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.967 -7.770 3.186 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.550 -7.032 2.888 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.275 -5.927 1.520 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.340 -5.511 3.137 1.00 0.23 H new ATOM 776 N PHE A 52 -1.418 -4.265 0.245 1.00 0.07 N ATOM 777 CA PHE A 52 -0.766 -3.648 -0.946 1.00 0.07 C ATOM 778 C PHE A 52 0.740 -3.666 -0.702 1.00 0.07 C ATOM 779 O PHE A 52 1.185 -3.407 0.396 1.00 0.09 O ATOM 780 CB PHE A 52 -1.219 -2.190 -1.079 1.00 0.07 C ATOM 781 CG PHE A 52 -2.625 -2.124 -1.621 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.833 -2.054 -3.003 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.717 -2.119 -0.746 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.133 -1.977 -3.511 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.018 -2.046 -1.254 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.226 -1.973 -2.637 1.00 0.09 C ATOM 0 H PHE A 52 -1.501 -3.650 1.054 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.030 -4.194 -1.852 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.174 -1.698 -0.107 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.541 -1.651 -1.741 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.989 -2.059 -3.677 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.555 -2.171 0.321 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.294 -1.921 -4.577 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.862 -2.046 -0.580 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.230 -1.914 -3.029 1.00 0.09 H new ATOM 796 N THR A 53 1.539 -3.963 -1.695 1.00 0.07 N ATOM 797 CA THR A 53 3.022 -3.983 -1.491 1.00 0.08 C ATOM 798 C THR A 53 3.673 -3.156 -2.595 1.00 0.09 C ATOM 799 O THR A 53 3.370 -3.315 -3.762 1.00 0.13 O ATOM 800 CB THR A 53 3.530 -5.423 -1.566 1.00 0.10 C ATOM 801 OG1 THR A 53 2.825 -6.223 -0.627 1.00 0.14 O ATOM 802 CG2 THR A 53 5.025 -5.455 -1.247 1.00 0.12 C ATOM 0 H THR A 53 1.230 -4.193 -2.639 1.00 0.07 H new ATOM 0 HA THR A 53 3.271 -3.568 -0.514 1.00 0.08 H new ATOM 0 HB THR A 53 3.367 -5.814 -2.570 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.149 -7.147 -0.676 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.387 -6.482 -1.301 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.564 -4.842 -1.969 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.191 -5.064 -0.243 1.00 0.12 H new ATOM 810 N VAL A 54 4.568 -2.277 -2.233 1.00 0.09 N ATOM 811 CA VAL A 54 5.261 -1.425 -3.248 1.00 0.10 C ATOM 812 C VAL A 54 6.775 -1.607 -3.088 1.00 0.11 C ATOM 813 O VAL A 54 7.306 -1.501 -2.001 1.00 0.11 O ATOM 814 CB VAL A 54 4.852 0.042 -3.029 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.591 0.634 -1.824 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.173 0.858 -4.283 1.00 0.12 C ATOM 0 H VAL A 54 4.853 -2.110 -1.268 1.00 0.09 H new ATOM 0 HA VAL A 54 4.979 -1.715 -4.260 1.00 0.10 H new ATOM 0 HB VAL A 54 3.781 0.080 -2.833 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.288 1.672 -1.686 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.345 0.062 -0.929 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.666 0.590 -1.999 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.882 1.897 -4.125 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.243 0.807 -4.486 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.623 0.452 -5.132 1.00 0.12 H new ATOM 826 N THR A 55 7.465 -1.892 -4.167 1.00 0.12 N ATOM 827 CA THR A 55 8.949 -2.098 -4.095 1.00 0.14 C ATOM 828 C THR A 55 9.663 -1.148 -5.057 1.00 0.14 C ATOM 829 O THR A 55 9.320 -1.045 -6.218 1.00 0.18 O ATOM 830 CB THR A 55 9.276 -3.546 -4.473 1.00 0.18 C ATOM 831 OG1 THR A 55 8.625 -4.425 -3.565 1.00 0.29 O ATOM 832 CG2 THR A 55 10.790 -3.773 -4.407 1.00 0.21 C ATOM 0 H THR A 55 7.063 -1.991 -5.099 1.00 0.12 H new ATOM 0 HA THR A 55 9.288 -1.893 -3.080 1.00 0.14 H new ATOM 0 HB THR A 55 8.930 -3.741 -5.488 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.830 -5.353 -3.804 1.00 0.29 H new ATOM 0 HG21 THR A 55 11.015 -4.805 -4.677 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.290 -3.099 -5.102 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.143 -3.577 -3.395 1.00 0.21 H new ATOM 840 N GLU A 56 10.652 -0.447 -4.575 1.00 0.13 N ATOM 841 CA GLU A 56 11.393 0.506 -5.449 1.00 0.15 C ATOM 842 C GLU A 56 12.447 -0.255 -6.255 1.00 0.18 C ATOM 843 O GLU A 56 13.067 0.356 -7.108 1.00 1.12 O ATOM 844 CB GLU A 56 12.089 1.553 -4.576 1.00 0.18 C ATOM 845 CG GLU A 56 11.044 2.467 -3.934 1.00 0.22 C ATOM 846 CD GLU A 56 11.746 3.511 -3.063 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.939 3.370 -2.851 1.00 1.84 O ATOM 848 OE2 GLU A 56 11.078 4.431 -2.622 1.00 1.95 O ATOM 849 OXT GLU A 56 12.615 -1.438 -6.006 1.00 1.10 O ATOM 0 H GLU A 56 10.980 -0.493 -3.610 1.00 0.13 H new ATOM 0 HA GLU A 56 10.695 0.995 -6.129 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.680 1.061 -3.803 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.780 2.142 -5.179 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.453 2.960 -4.706 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.353 1.879 -3.330 1.00 0.22 H new