USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=20 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 49 THR OG1 : rot 180:sc= -0.187 USER MOD Set 1.2: A 51 THR OG1 : rot 52:sc= 0.523 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -2.44! K(o=-2.4!,f=-1.2) USER MOD Set 3.1: A 10 LYS NZ :NH3+ 159:sc= 0.0869 (180deg=-1.11) USER MOD Set 3.2: A 11 THR OG1 : rot 175:sc= 0.323 USER MOD Single : A 2 THR OG1 : rot -77:sc= 1.02 USER MOD Single : A 3 TYR OH : rot 150:sc= -0.144 USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.661 (180deg=-1.02) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.134 (180deg=-0.841) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.396 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 -107:sc= -0.979 USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -1.42 (180deg=-3.84!) USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.313 (180deg=-1.32!) USER MOD Single : A 32 GLN : amide:sc= -0.919 K(o=-0.92,f=0) USER MOD Single : A 35 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.22) USER MOD Single : A 44 THR OG1 : rot -54:sc= 0.196 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0547 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc= -0.245 (180deg=-0.986) 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 -9.961 -3.287 6.362 1.00 0.23 N ATOM 21 CA THR A 2 -8.640 -2.678 6.698 1.00 0.19 C ATOM 22 C THR A 2 -7.601 -3.158 5.688 1.00 0.15 C ATOM 23 O THR A 2 -7.528 -4.329 5.371 1.00 0.20 O ATOM 24 CB THR A 2 -8.216 -3.112 8.102 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.258 -2.819 9.023 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.947 -2.359 8.507 1.00 0.23 C ATOM 0 HA THR A 2 -8.719 -1.591 6.664 1.00 0.19 H new ATOM 0 HB THR A 2 -8.018 -4.184 8.108 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.257 -1.860 9.224 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.644 -2.668 9.508 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.149 -2.585 7.800 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.143 -1.287 8.502 1.00 0.23 H new ATOM 34 N TYR A 3 -6.794 -2.259 5.182 1.00 0.10 N ATOM 35 CA TYR A 3 -5.744 -2.642 4.186 1.00 0.08 C ATOM 36 C TYR A 3 -4.366 -2.369 4.786 1.00 0.09 C ATOM 37 O TYR A 3 -4.179 -1.421 5.523 1.00 0.18 O ATOM 38 CB TYR A 3 -5.924 -1.811 2.916 1.00 0.08 C ATOM 39 CG TYR A 3 -7.231 -2.188 2.263 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.277 -3.249 1.351 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.399 -1.483 2.579 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.492 -3.603 0.752 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.614 -1.839 1.981 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.660 -2.898 1.068 1.00 0.15 C ATOM 45 OH TYR A 3 -10.858 -3.250 0.480 1.00 0.19 O ATOM 0 H TYR A 3 -6.817 -1.267 5.418 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.834 -3.700 3.940 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.917 -0.748 3.157 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.096 -1.988 2.230 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.376 -3.794 1.110 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.363 -0.665 3.284 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.528 -4.420 0.046 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.515 -1.296 2.225 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.595 -3.046 1.092 1.00 0.19 H new ATOM 55 N LYS A 4 -3.397 -3.197 4.476 1.00 0.10 N ATOM 56 CA LYS A 4 -2.016 -3.014 5.018 1.00 0.10 C ATOM 57 C LYS A 4 -1.063 -2.722 3.862 1.00 0.10 C ATOM 58 O LYS A 4 -1.177 -3.296 2.796 1.00 0.11 O ATOM 59 CB LYS A 4 -1.577 -4.301 5.723 1.00 0.12 C ATOM 60 CG LYS A 4 -0.161 -4.125 6.284 1.00 0.23 C ATOM 61 CD LYS A 4 0.126 -5.201 7.338 1.00 0.45 C ATOM 62 CE LYS A 4 0.170 -6.586 6.685 1.00 1.22 C ATOM 63 NZ LYS A 4 1.138 -6.573 5.552 1.00 1.98 N ATOM 0 H LYS A 4 -3.508 -4.003 3.861 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.002 -2.186 5.726 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.271 -4.541 6.529 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.600 -5.137 5.023 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.569 -4.191 5.477 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.057 -3.134 6.727 1.00 0.23 H new ATOM 0 HD2 LYS A 4 1.076 -4.993 7.830 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.644 -5.179 8.109 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.464 -7.336 7.419 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -0.822 -6.862 6.326 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 1.334 -7.549 5.252 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.733 -6.040 4.756 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.023 -6.120 5.857 1.00 1.98 H new ATOM 77 N LEU A 5 -0.122 -1.835 4.066 1.00 0.11 N ATOM 78 CA LEU A 5 0.856 -1.487 2.990 1.00 0.11 C ATOM 79 C LEU A 5 2.269 -1.801 3.471 1.00 0.11 C ATOM 80 O LEU A 5 2.685 -1.370 4.530 1.00 0.12 O ATOM 81 CB LEU A 5 0.742 0.013 2.672 1.00 0.11 C ATOM 82 CG LEU A 5 1.868 0.460 1.723 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.827 -0.364 0.430 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.672 1.940 1.384 1.00 0.13 C ATOM 0 H LEU A 5 0.012 -1.331 4.943 1.00 0.11 H new ATOM 0 HA LEU A 5 0.642 -2.068 2.093 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.226 0.220 2.217 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.789 0.589 3.596 1.00 0.11 H new ATOM 0 HG LEU A 5 2.832 0.309 2.210 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.628 -0.039 -0.234 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.958 -1.420 0.667 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.866 -0.219 -0.063 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.465 2.267 0.712 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.705 2.077 0.899 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.706 2.531 2.300 1.00 0.13 H new ATOM 96 N ILE A 6 3.022 -2.527 2.687 1.00 0.11 N ATOM 97 CA ILE A 6 4.427 -2.856 3.068 1.00 0.13 C ATOM 98 C ILE A 6 5.338 -1.996 2.197 1.00 0.10 C ATOM 99 O ILE A 6 5.255 -2.031 0.985 1.00 0.10 O ATOM 100 CB ILE A 6 4.698 -4.337 2.788 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.733 -5.195 3.609 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.138 -4.682 3.176 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.829 -6.653 3.153 1.00 0.33 C ATOM 0 H ILE A 6 2.721 -2.909 1.791 1.00 0.11 H new ATOM 0 HA ILE A 6 4.603 -2.664 4.126 1.00 0.13 H new ATOM 0 HB ILE A 6 4.553 -4.535 1.726 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.974 -5.118 4.669 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.713 -4.831 3.487 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.326 -5.737 2.975 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.828 -4.073 2.592 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.287 -4.483 4.237 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.141 -7.263 3.738 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.567 -6.722 2.097 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.847 -7.013 3.298 1.00 0.33 H new ATOM 115 N LEU A 7 6.190 -1.207 2.797 1.00 0.11 N ATOM 116 CA LEU A 7 7.089 -0.319 1.999 1.00 0.12 C ATOM 117 C LEU A 7 8.504 -0.886 1.971 1.00 0.11 C ATOM 118 O LEU A 7 9.170 -0.963 2.985 1.00 0.14 O ATOM 119 CB LEU A 7 7.124 1.062 2.658 1.00 0.16 C ATOM 120 CG LEU A 7 5.756 1.745 2.525 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.700 2.947 3.471 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.527 2.221 1.077 1.00 0.25 C ATOM 0 H LEU A 7 6.303 -1.138 3.808 1.00 0.11 H new ATOM 0 HA LEU A 7 6.712 -0.250 0.979 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.390 0.965 3.711 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.893 1.677 2.191 1.00 0.16 H new ATOM 0 HG LEU A 7 4.977 1.029 2.784 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.730 3.436 3.381 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.842 2.609 4.498 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.488 3.653 3.209 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.552 2.703 1.002 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.305 2.932 0.800 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.561 1.365 0.403 1.00 0.25 H new ATOM 134 N ASN A 8 8.978 -1.258 0.809 1.00 0.10 N ATOM 135 CA ASN A 8 10.365 -1.796 0.678 1.00 0.11 C ATOM 136 C ASN A 8 11.161 -0.837 -0.206 1.00 0.12 C ATOM 137 O ASN A 8 11.474 -1.137 -1.340 1.00 0.14 O ATOM 138 CB ASN A 8 10.317 -3.174 0.017 1.00 0.12 C ATOM 139 CG ASN A 8 9.510 -4.133 0.892 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.748 -4.237 2.079 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.558 -4.843 0.352 1.00 0.17 N ATOM 0 H ASN A 8 8.455 -1.211 -0.066 1.00 0.10 H new ATOM 0 HA ASN A 8 10.832 -1.888 1.659 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.864 -3.099 -0.972 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.328 -3.557 -0.124 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.013 -5.486 0.926 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.359 -4.755 -0.644 1.00 0.17 H new ATOM 148 N GLY A 9 11.503 0.310 0.311 1.00 0.14 N ATOM 149 CA GLY A 9 12.293 1.285 -0.491 1.00 0.18 C ATOM 150 C GLY A 9 13.760 0.858 -0.499 1.00 0.20 C ATOM 151 O GLY A 9 14.165 -0.005 0.253 1.00 0.24 O ATOM 0 H GLY A 9 11.269 0.615 1.256 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.910 1.331 -1.510 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.195 2.285 -0.069 1.00 0.18 H new ATOM 155 N LYS A 10 14.566 1.469 -1.319 1.00 0.24 N ATOM 156 CA LYS A 10 16.007 1.105 -1.334 1.00 0.30 C ATOM 157 C LYS A 10 16.592 1.426 0.042 1.00 0.34 C ATOM 158 O LYS A 10 17.443 0.724 0.551 1.00 0.52 O ATOM 159 CB LYS A 10 16.724 1.917 -2.415 1.00 0.38 C ATOM 160 CG LYS A 10 16.458 3.407 -2.193 1.00 1.13 C ATOM 161 CD LYS A 10 17.054 4.210 -3.351 1.00 1.51 C ATOM 162 CE LYS A 10 16.930 5.704 -3.051 1.00 2.19 C ATOM 163 NZ LYS A 10 17.585 6.005 -1.746 1.00 2.71 N ATOM 0 H LYS A 10 14.291 2.200 -1.975 1.00 0.24 H new ATOM 0 HA LYS A 10 16.134 0.045 -1.553 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.795 1.719 -2.383 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.374 1.617 -3.403 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.386 3.589 -2.124 1.00 1.13 H new ATOM 0 HG3 LYS A 10 16.898 3.729 -1.249 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.101 3.942 -3.493 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.535 3.970 -4.279 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.396 6.285 -3.847 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.880 5.993 -3.018 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 17.821 7.017 -1.701 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.937 5.766 -0.969 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 18.455 5.443 -1.657 1.00 2.71 H new ATOM 177 N THR A 11 16.125 2.492 0.640 1.00 0.41 N ATOM 178 CA THR A 11 16.627 2.894 1.994 1.00 0.53 C ATOM 179 C THR A 11 15.441 3.128 2.931 1.00 0.44 C ATOM 180 O THR A 11 15.603 3.248 4.129 1.00 0.49 O ATOM 181 CB THR A 11 17.443 4.186 1.866 1.00 0.71 C ATOM 182 OG1 THR A 11 16.775 5.077 0.983 1.00 0.78 O ATOM 183 CG2 THR A 11 18.833 3.864 1.314 1.00 0.92 C ATOM 0 H THR A 11 15.412 3.107 0.248 1.00 0.41 H new ATOM 0 HA THR A 11 17.256 2.103 2.401 1.00 0.53 H new ATOM 0 HB THR A 11 17.545 4.651 2.847 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.250 5.934 0.962 1.00 0.78 H new ATOM 0 HG21 THR A 11 19.411 4.784 1.224 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.344 3.179 1.991 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.736 3.399 0.333 1.00 0.92 H new ATOM 191 N LEU A 12 14.247 3.190 2.397 1.00 0.33 N ATOM 192 CA LEU A 12 13.044 3.411 3.257 1.00 0.30 C ATOM 193 C LEU A 12 12.350 2.069 3.502 1.00 0.30 C ATOM 194 O LEU A 12 11.893 1.426 2.578 1.00 0.60 O ATOM 195 CB LEU A 12 12.081 4.365 2.536 1.00 0.35 C ATOM 196 CG LEU A 12 10.834 4.631 3.396 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.224 5.386 4.679 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.843 5.476 2.587 1.00 0.55 C ATOM 0 H LEU A 12 14.053 3.097 1.400 1.00 0.33 H new ATOM 0 HA LEU A 12 13.342 3.846 4.211 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.587 5.306 2.320 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.784 3.936 1.579 1.00 0.35 H new ATOM 0 HG LEU A 12 10.377 3.681 3.673 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.333 5.568 5.279 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.931 4.787 5.253 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.685 6.338 4.415 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.955 5.670 3.188 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.310 6.422 2.314 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.559 4.937 1.683 1.00 0.55 H new ATOM 210 N LYS A 13 12.254 1.646 4.739 1.00 0.20 N ATOM 211 CA LYS A 13 11.572 0.350 5.054 1.00 0.18 C ATOM 212 C LYS A 13 10.561 0.563 6.180 1.00 0.21 C ATOM 213 O LYS A 13 10.876 1.095 7.225 1.00 0.29 O ATOM 214 CB LYS A 13 12.608 -0.688 5.492 1.00 0.20 C ATOM 215 CG LYS A 13 13.462 -1.095 4.290 1.00 0.28 C ATOM 216 CD LYS A 13 14.497 -2.132 4.728 1.00 0.81 C ATOM 217 CE LYS A 13 15.353 -2.540 3.528 1.00 1.32 C ATOM 218 NZ LYS A 13 15.993 -1.330 2.941 1.00 2.02 N ATOM 0 H LYS A 13 12.621 2.145 5.549 1.00 0.20 H new ATOM 0 HA LYS A 13 11.056 -0.008 4.163 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.241 -0.277 6.278 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.109 -1.562 5.909 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.829 -1.507 3.504 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.962 -0.221 3.872 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.129 -1.720 5.515 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.997 -3.006 5.145 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.116 -3.254 3.838 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.736 -3.037 2.780 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.813 -1.614 2.368 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.307 -0.832 2.339 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 16.307 -0.698 3.705 1.00 2.02 H new ATOM 232 N GLY A 14 9.350 0.149 5.965 1.00 0.19 N ATOM 233 CA GLY A 14 8.322 0.330 7.026 1.00 0.24 C ATOM 234 C GLY A 14 6.974 -0.214 6.564 1.00 0.20 C ATOM 235 O GLY A 14 6.837 -0.745 5.479 1.00 0.19 O ATOM 0 H GLY A 14 9.026 -0.303 5.110 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.635 -0.183 7.935 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.228 1.388 7.273 1.00 0.24 H new ATOM 239 N GLU A 15 5.975 -0.076 7.389 1.00 0.19 N ATOM 240 CA GLU A 15 4.616 -0.569 7.030 1.00 0.18 C ATOM 241 C GLU A 15 3.569 0.337 7.681 1.00 0.18 C ATOM 242 O GLU A 15 3.833 1.007 8.660 1.00 0.24 O ATOM 243 CB GLU A 15 4.443 -2.002 7.543 1.00 0.23 C ATOM 244 CG GLU A 15 4.610 -2.024 9.064 1.00 0.43 C ATOM 245 CD GLU A 15 4.574 -3.471 9.561 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.487 -4.013 9.666 1.00 1.68 O ATOM 247 OE2 GLU A 15 5.635 -4.010 9.831 1.00 1.51 O ATOM 0 H GLU A 15 6.043 0.362 8.307 1.00 0.19 H new ATOM 0 HA GLU A 15 4.492 -0.556 5.947 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.458 -2.381 7.269 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.178 -2.658 7.076 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.554 -1.556 9.344 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.815 -1.446 9.536 1.00 0.43 H new ATOM 254 N THR A 16 2.384 0.363 7.143 1.00 0.16 N ATOM 255 CA THR A 16 1.315 1.224 7.727 1.00 0.17 C ATOM 256 C THR A 16 -0.048 0.618 7.404 1.00 0.16 C ATOM 257 O THR A 16 -0.153 -0.306 6.623 1.00 0.25 O ATOM 258 CB THR A 16 1.412 2.635 7.140 1.00 0.18 C ATOM 259 OG1 THR A 16 0.288 3.397 7.560 1.00 0.34 O ATOM 260 CG2 THR A 16 1.438 2.559 5.615 1.00 0.30 C ATOM 0 H THR A 16 2.107 -0.175 6.322 1.00 0.16 H new ATOM 0 HA THR A 16 1.439 1.282 8.808 1.00 0.17 H new ATOM 0 HB THR A 16 2.328 3.111 7.490 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.348 4.301 7.187 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.507 3.565 5.202 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.301 1.975 5.294 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.525 2.082 5.259 1.00 0.30 H new ATOM 268 N THR A 17 -1.096 1.124 8.003 1.00 0.15 N ATOM 269 CA THR A 17 -2.462 0.578 7.745 1.00 0.14 C ATOM 270 C THR A 17 -3.443 1.733 7.576 1.00 0.15 C ATOM 271 O THR A 17 -3.192 2.845 7.998 1.00 0.21 O ATOM 272 CB THR A 17 -2.893 -0.281 8.935 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.111 0.555 10.062 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.797 -1.299 9.257 1.00 0.20 C ATOM 0 H THR A 17 -1.063 1.899 8.665 1.00 0.15 H new ATOM 0 HA THR A 17 -2.451 -0.028 6.839 1.00 0.14 H new ATOM 0 HB THR A 17 -3.814 -0.810 8.688 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.389 0.008 10.826 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.106 -1.910 10.105 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.629 -1.939 8.391 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.874 -0.774 9.505 1.00 0.20 H new ATOM 282 N THR A 18 -4.559 1.479 6.957 1.00 0.13 N ATOM 283 CA THR A 18 -5.562 2.560 6.753 1.00 0.16 C ATOM 284 C THR A 18 -6.946 1.934 6.584 1.00 0.14 C ATOM 285 O THR A 18 -7.073 0.777 6.234 1.00 0.12 O ATOM 286 CB THR A 18 -5.195 3.360 5.491 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.976 4.545 5.445 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.470 2.525 4.230 1.00 0.18 C ATOM 0 H THR A 18 -4.822 0.567 6.582 1.00 0.13 H new ATOM 0 HA THR A 18 -5.569 3.228 7.614 1.00 0.16 H new ATOM 0 HB THR A 18 -4.135 3.611 5.527 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.744 5.059 4.643 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.206 3.104 3.345 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.872 1.614 4.259 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.528 2.264 4.190 1.00 0.18 H new ATOM 296 N GLU A 19 -7.984 2.693 6.812 1.00 0.17 N ATOM 297 CA GLU A 19 -9.367 2.156 6.649 1.00 0.19 C ATOM 298 C GLU A 19 -9.911 2.650 5.313 1.00 0.20 C ATOM 299 O GLU A 19 -9.776 3.809 4.971 1.00 0.28 O ATOM 300 CB GLU A 19 -10.255 2.676 7.782 1.00 0.27 C ATOM 301 CG GLU A 19 -9.831 2.029 9.102 1.00 1.13 C ATOM 302 CD GLU A 19 -10.193 0.543 9.083 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.008 0.162 8.260 1.00 2.22 O ATOM 304 OE2 GLU A 19 -9.649 -0.189 9.894 1.00 2.16 O ATOM 0 H GLU A 19 -7.933 3.668 7.106 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.356 1.066 6.677 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.173 3.761 7.854 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.300 2.448 7.573 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -8.758 2.151 9.250 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -10.326 2.524 9.937 1.00 1.13 H new ATOM 311 N ALA A 20 -10.511 1.789 4.540 1.00 0.20 N ATOM 312 CA ALA A 20 -11.042 2.224 3.216 1.00 0.24 C ATOM 313 C ALA A 20 -12.285 1.403 2.870 1.00 0.28 C ATOM 314 O ALA A 20 -12.375 0.232 3.181 1.00 0.39 O ATOM 315 CB ALA A 20 -9.959 2.004 2.155 1.00 0.25 C ATOM 0 H ALA A 20 -10.657 0.805 4.766 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.314 3.279 3.250 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.335 2.318 1.181 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.076 2.590 2.410 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.695 0.947 2.118 1.00 0.25 H new ATOM 321 N VAL A 21 -13.252 2.018 2.246 1.00 0.27 N ATOM 322 CA VAL A 21 -14.500 1.285 1.894 1.00 0.33 C ATOM 323 C VAL A 21 -14.165 0.110 0.976 1.00 0.29 C ATOM 324 O VAL A 21 -14.828 -0.908 0.989 1.00 0.38 O ATOM 325 CB VAL A 21 -15.462 2.234 1.173 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.745 3.450 2.060 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.831 2.696 -0.145 1.00 0.55 C ATOM 0 H VAL A 21 -13.231 2.998 1.964 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.968 0.911 2.805 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.397 1.714 0.965 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.430 4.124 1.545 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.195 3.120 2.996 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.812 3.972 2.270 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.515 3.371 -0.659 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.895 3.215 0.062 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.633 1.830 -0.777 1.00 0.55 H new ATOM 337 N ASP A 22 -13.149 0.243 0.170 1.00 0.23 N ATOM 338 CA ASP A 22 -12.794 -0.875 -0.751 1.00 0.24 C ATOM 339 C ASP A 22 -11.334 -0.752 -1.187 1.00 0.20 C ATOM 340 O ASP A 22 -10.648 0.194 -0.856 1.00 0.26 O ATOM 341 CB ASP A 22 -13.699 -0.821 -1.982 1.00 0.27 C ATOM 342 CG ASP A 22 -13.500 0.514 -2.701 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.937 1.412 -2.098 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.914 0.615 -3.844 1.00 0.98 O ATOM 0 H ASP A 22 -12.553 1.069 0.108 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.931 -1.824 -0.233 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.467 -1.647 -2.654 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.742 -0.935 -1.686 1.00 0.27 H new ATOM 349 N ALA A 23 -10.854 -1.719 -1.921 1.00 0.19 N ATOM 350 CA ALA A 23 -9.438 -1.685 -2.376 1.00 0.18 C ATOM 351 C ALA A 23 -9.240 -0.552 -3.386 1.00 0.19 C ATOM 352 O ALA A 23 -8.218 0.105 -3.395 1.00 0.26 O ATOM 353 CB ALA A 23 -9.085 -3.023 -3.033 1.00 0.23 C ATOM 0 H ALA A 23 -11.386 -2.534 -2.226 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.789 -1.514 -1.517 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.048 -3.002 -3.368 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.217 -3.829 -2.311 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.739 -3.192 -3.889 1.00 0.23 H new ATOM 359 N ALA A 24 -10.197 -0.320 -4.245 1.00 0.22 N ATOM 360 CA ALA A 24 -10.045 0.764 -5.254 1.00 0.24 C ATOM 361 C ALA A 24 -9.689 2.076 -4.557 1.00 0.22 C ATOM 362 O ALA A 24 -8.897 2.850 -5.058 1.00 0.27 O ATOM 363 CB ALA A 24 -11.354 0.933 -6.025 1.00 0.29 C ATOM 0 H ALA A 24 -11.076 -0.835 -4.290 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.247 0.499 -5.947 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.241 1.727 -6.763 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.602 -0.000 -6.531 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.154 1.193 -5.332 1.00 0.29 H new ATOM 369 N THR A 25 -10.238 2.338 -3.395 1.00 0.20 N ATOM 370 CA THR A 25 -9.908 3.589 -2.659 1.00 0.21 C ATOM 371 C THR A 25 -8.509 3.473 -2.057 1.00 0.17 C ATOM 372 O THR A 25 -7.774 4.435 -1.974 1.00 0.23 O ATOM 373 CB THR A 25 -10.943 3.825 -1.556 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.226 2.594 -0.913 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.230 4.391 -2.162 1.00 0.36 C ATOM 0 H THR A 25 -10.907 1.729 -2.924 1.00 0.20 H new ATOM 0 HA THR A 25 -9.928 4.434 -3.347 1.00 0.21 H new ATOM 0 HB THR A 25 -10.546 4.537 -0.833 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.116 2.283 -1.180 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.962 4.557 -1.372 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.013 5.336 -2.659 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.633 3.684 -2.887 1.00 0.36 H new ATOM 383 N ALA A 26 -8.130 2.291 -1.645 1.00 0.12 N ATOM 384 CA ALA A 26 -6.777 2.104 -1.061 1.00 0.12 C ATOM 385 C ALA A 26 -5.750 2.499 -2.117 1.00 0.13 C ATOM 386 O ALA A 26 -4.747 3.118 -1.829 1.00 0.18 O ATOM 387 CB ALA A 26 -6.600 0.636 -0.670 1.00 0.12 C ATOM 0 H ALA A 26 -8.703 1.448 -1.690 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.647 2.720 -0.171 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.609 0.491 -0.240 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.357 0.361 0.064 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.707 0.008 -1.555 1.00 0.12 H new ATOM 393 N GLU A 27 -6.003 2.142 -3.333 1.00 0.13 N ATOM 394 CA GLU A 27 -5.034 2.502 -4.400 1.00 0.17 C ATOM 395 C GLU A 27 -4.845 4.019 -4.405 1.00 0.18 C ATOM 396 O GLU A 27 -3.738 4.517 -4.398 1.00 0.27 O ATOM 397 CB GLU A 27 -5.585 2.059 -5.757 1.00 0.21 C ATOM 398 CG GLU A 27 -5.565 0.533 -5.843 1.00 0.30 C ATOM 399 CD GLU A 27 -6.227 0.086 -7.149 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.647 0.949 -7.903 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.299 -1.111 -7.374 1.00 1.06 O ATOM 0 H GLU A 27 -6.826 1.623 -3.638 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.080 2.008 -4.216 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.603 2.428 -5.886 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.987 2.487 -6.561 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.538 0.169 -5.800 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.091 0.103 -4.991 1.00 0.30 H new ATOM 408 N LYS A 28 -5.921 4.756 -4.418 1.00 0.17 N ATOM 409 CA LYS A 28 -5.820 6.244 -4.429 1.00 0.21 C ATOM 410 C LYS A 28 -5.152 6.755 -3.145 1.00 0.19 C ATOM 411 O LYS A 28 -4.313 7.633 -3.183 1.00 0.23 O ATOM 412 CB LYS A 28 -7.229 6.835 -4.532 1.00 0.28 C ATOM 413 CG LYS A 28 -7.147 8.361 -4.562 1.00 1.25 C ATOM 414 CD LYS A 28 -8.533 8.944 -4.861 1.00 1.32 C ATOM 415 CE LYS A 28 -9.509 8.599 -3.726 1.00 1.98 C ATOM 416 NZ LYS A 28 -10.089 7.248 -3.964 1.00 2.67 N ATOM 0 H LYS A 28 -6.873 4.389 -4.422 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.213 6.550 -5.281 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.722 6.470 -5.433 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.833 6.510 -3.685 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.783 8.735 -3.605 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.434 8.682 -5.322 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.464 10.026 -4.975 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -8.907 8.547 -5.805 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -8.991 8.620 -2.767 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.303 9.344 -3.676 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.126 7.302 -3.913 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.806 6.910 -4.906 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.741 6.588 -3.240 1.00 2.67 H new ATOM 430 N VAL A 29 -5.538 6.239 -2.006 1.00 0.18 N ATOM 431 CA VAL A 29 -4.946 6.729 -0.725 1.00 0.18 C ATOM 432 C VAL A 29 -3.469 6.328 -0.620 1.00 0.15 C ATOM 433 O VAL A 29 -2.612 7.152 -0.372 1.00 0.18 O ATOM 434 CB VAL A 29 -5.727 6.122 0.448 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.004 6.412 1.768 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.129 6.732 0.495 1.00 0.23 C ATOM 0 H VAL A 29 -6.236 5.501 -1.908 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.010 7.817 -0.698 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.797 5.043 0.308 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.566 5.977 2.594 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.005 5.976 1.739 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.925 7.490 1.911 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.685 6.302 1.328 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.052 7.811 0.629 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.650 6.518 -0.438 1.00 0.23 H new ATOM 446 N PHE A 30 -3.166 5.070 -0.778 1.00 0.10 N ATOM 447 CA PHE A 30 -1.743 4.640 -0.655 1.00 0.09 C ATOM 448 C PHE A 30 -0.891 5.290 -1.749 1.00 0.10 C ATOM 449 O PHE A 30 0.241 5.661 -1.516 1.00 0.15 O ATOM 450 CB PHE A 30 -1.620 3.110 -0.751 1.00 0.10 C ATOM 451 CG PHE A 30 -2.057 2.448 0.550 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.438 2.781 1.772 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.078 1.487 0.534 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.844 2.155 2.956 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.479 0.865 1.725 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.862 1.199 2.932 1.00 0.10 C ATOM 0 H PHE A 30 -3.833 4.327 -0.985 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.382 4.961 0.322 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.232 2.743 -1.574 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.589 2.837 -0.974 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.650 3.519 1.794 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.557 1.225 -0.398 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.369 2.412 3.891 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.267 0.126 1.709 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.172 0.718 3.848 1.00 0.10 H new ATOM 466 N LYS A 31 -1.406 5.431 -2.939 1.00 0.10 N ATOM 467 CA LYS A 31 -0.588 6.054 -4.016 1.00 0.12 C ATOM 468 C LYS A 31 -0.196 7.475 -3.613 1.00 0.13 C ATOM 469 O LYS A 31 0.930 7.891 -3.797 1.00 0.16 O ATOM 470 CB LYS A 31 -1.384 6.095 -5.321 1.00 0.13 C ATOM 471 CG LYS A 31 -0.460 6.524 -6.466 1.00 0.21 C ATOM 472 CD LYS A 31 -1.270 6.718 -7.756 1.00 0.67 C ATOM 473 CE LYS A 31 -1.595 5.361 -8.394 1.00 1.32 C ATOM 474 NZ LYS A 31 -0.342 4.575 -8.582 1.00 2.07 N ATOM 0 H LYS A 31 -2.347 5.145 -3.210 1.00 0.10 H new ATOM 0 HA LYS A 31 0.313 5.458 -4.164 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.811 5.114 -5.531 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.217 6.792 -5.230 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.049 7.452 -6.204 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.312 5.770 -6.622 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.193 7.254 -7.536 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.705 7.331 -8.458 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.289 4.809 -7.761 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.089 5.510 -9.354 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -0.468 3.903 -9.366 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 0.443 5.221 -8.802 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.126 4.052 -7.709 1.00 2.07 H new ATOM 488 N GLN A 32 -1.109 8.227 -3.060 1.00 0.13 N ATOM 489 CA GLN A 32 -0.766 9.613 -2.647 1.00 0.16 C ATOM 490 C GLN A 32 0.185 9.544 -1.454 1.00 0.16 C ATOM 491 O GLN A 32 1.145 10.284 -1.366 1.00 0.19 O ATOM 492 CB GLN A 32 -2.046 10.354 -2.257 1.00 0.19 C ATOM 493 CG GLN A 32 -2.885 10.595 -3.515 1.00 0.28 C ATOM 494 CD GLN A 32 -4.170 11.336 -3.145 1.00 1.02 C ATOM 495 OE1 GLN A 32 -5.188 11.172 -3.790 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.167 12.155 -2.131 1.00 1.77 N ATOM 0 H GLN A 32 -2.071 7.942 -2.878 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.285 10.146 -3.467 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.613 9.770 -1.532 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.801 11.303 -1.780 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.314 11.177 -4.238 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -3.126 9.644 -3.990 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -3.314 12.293 -1.590 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -5.018 12.658 -1.879 1.00 1.77 H new ATOM 505 N TYR A 33 -0.066 8.644 -0.542 1.00 0.14 N ATOM 506 CA TYR A 33 0.832 8.508 0.638 1.00 0.15 C ATOM 507 C TYR A 33 2.236 8.170 0.149 1.00 0.16 C ATOM 508 O TYR A 33 3.212 8.770 0.557 1.00 0.19 O ATOM 509 CB TYR A 33 0.328 7.382 1.542 1.00 0.17 C ATOM 510 CG TYR A 33 1.262 7.229 2.720 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.398 6.420 2.604 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.991 7.887 3.925 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.265 6.269 3.692 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.859 7.736 5.015 1.00 0.24 C ATOM 515 CZ TYR A 33 2.995 6.927 4.898 1.00 0.26 C ATOM 516 OH TYR A 33 3.850 6.777 5.971 1.00 0.30 O ATOM 0 H TYR A 33 -0.855 7.997 -0.564 1.00 0.14 H new ATOM 0 HA TYR A 33 0.845 9.442 1.200 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.681 7.604 1.890 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.274 6.448 0.983 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.606 5.912 1.674 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.114 8.511 4.015 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.142 5.645 3.601 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.651 8.244 5.945 1.00 0.24 H new ATOM 0 HH TYR A 33 3.518 7.301 6.730 1.00 0.30 H new ATOM 526 N ALA A 34 2.342 7.216 -0.735 1.00 0.15 N ATOM 527 CA ALA A 34 3.679 6.840 -1.265 1.00 0.18 C ATOM 528 C ALA A 34 4.283 8.046 -1.989 1.00 0.20 C ATOM 529 O ALA A 34 5.449 8.354 -1.835 1.00 0.25 O ATOM 530 CB ALA A 34 3.530 5.660 -2.231 1.00 0.20 C ATOM 0 H ALA A 34 1.559 6.682 -1.112 1.00 0.15 H new ATOM 0 HA ALA A 34 4.337 6.544 -0.448 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.510 5.383 -2.621 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.096 4.811 -1.704 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.879 5.946 -3.057 1.00 0.20 H new ATOM 536 N ASN A 35 3.498 8.739 -2.771 1.00 0.20 N ATOM 537 CA ASN A 35 4.039 9.926 -3.488 1.00 0.25 C ATOM 538 C ASN A 35 4.542 10.923 -2.447 1.00 0.26 C ATOM 539 O ASN A 35 5.599 11.505 -2.586 1.00 0.33 O ATOM 540 CB ASN A 35 2.934 10.575 -4.324 1.00 0.29 C ATOM 541 CG ASN A 35 2.571 9.669 -5.504 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.574 9.887 -6.164 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.337 8.654 -5.800 1.00 1.23 N ATOM 0 H ASN A 35 2.513 8.535 -2.942 1.00 0.20 H new ATOM 0 HA ASN A 35 4.851 9.626 -4.151 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.054 10.751 -3.705 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.266 11.547 -4.689 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.098 8.046 -6.584 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.174 8.469 -5.248 1.00 1.23 H new ATOM 550 N ASP A 36 3.794 11.114 -1.395 1.00 0.26 N ATOM 551 CA ASP A 36 4.224 12.061 -0.334 1.00 0.30 C ATOM 552 C ASP A 36 5.517 11.549 0.299 1.00 0.32 C ATOM 553 O ASP A 36 6.287 12.304 0.858 1.00 0.45 O ATOM 554 CB ASP A 36 3.135 12.150 0.737 1.00 0.38 C ATOM 555 CG ASP A 36 1.917 12.879 0.167 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.088 13.620 -0.787 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.835 12.685 0.695 1.00 1.29 O ATOM 0 H ASP A 36 2.900 10.652 -1.226 1.00 0.26 H new ATOM 0 HA ASP A 36 4.391 13.048 -0.766 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.852 11.150 1.067 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.513 12.680 1.612 1.00 0.38 H new ATOM 562 N ASN A 37 5.762 10.265 0.218 1.00 0.33 N ATOM 563 CA ASN A 37 7.003 9.690 0.816 1.00 0.40 C ATOM 564 C ASN A 37 8.063 9.517 -0.276 1.00 0.42 C ATOM 565 O ASN A 37 9.120 8.968 -0.041 1.00 0.59 O ATOM 566 CB ASN A 37 6.681 8.322 1.424 1.00 0.43 C ATOM 567 CG ASN A 37 5.776 8.504 2.644 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.076 8.017 3.717 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.671 9.189 2.525 1.00 0.59 N ATOM 0 H ASN A 37 5.152 9.588 -0.239 1.00 0.33 H new ATOM 0 HA ASN A 37 7.380 10.360 1.589 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.189 7.691 0.684 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.602 7.815 1.714 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.060 9.315 3.332 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.419 9.598 1.625 1.00 0.59 H new ATOM 576 N GLY A 38 7.798 9.990 -1.467 1.00 0.32 N ATOM 577 CA GLY A 38 8.803 9.859 -2.562 1.00 0.38 C ATOM 578 C GLY A 38 9.030 8.383 -2.895 1.00 0.39 C ATOM 579 O GLY A 38 10.128 7.984 -3.228 1.00 0.72 O ATOM 0 H GLY A 38 6.931 10.460 -1.727 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.457 10.391 -3.449 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.743 10.320 -2.260 1.00 0.38 H new ATOM 583 N VAL A 39 8.004 7.568 -2.806 1.00 0.24 N ATOM 584 CA VAL A 39 8.157 6.108 -3.113 1.00 0.22 C ATOM 585 C VAL A 39 7.392 5.745 -4.388 1.00 0.25 C ATOM 586 O VAL A 39 6.216 6.021 -4.522 1.00 0.40 O ATOM 587 CB VAL A 39 7.598 5.285 -1.951 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.720 3.791 -2.274 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.391 5.599 -0.679 1.00 0.32 C ATOM 0 H VAL A 39 7.063 7.852 -2.533 1.00 0.24 H new ATOM 0 HA VAL A 39 9.215 5.891 -3.257 1.00 0.22 H new ATOM 0 HB VAL A 39 6.549 5.537 -1.799 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.321 3.206 -1.445 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.157 3.567 -3.180 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.769 3.536 -2.427 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.995 5.014 0.151 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.440 5.346 -0.833 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.303 6.661 -0.448 1.00 0.32 H new ATOM 599 N ASP A 40 8.055 5.091 -5.307 1.00 0.27 N ATOM 600 CA ASP A 40 7.396 4.649 -6.575 1.00 0.29 C ATOM 601 C ASP A 40 7.288 3.124 -6.530 1.00 0.26 C ATOM 602 O ASP A 40 6.422 2.574 -5.888 1.00 0.36 O ATOM 603 CB ASP A 40 8.251 5.070 -7.774 1.00 0.39 C ATOM 604 CG ASP A 40 9.725 4.786 -7.479 1.00 0.66 C ATOM 605 OD1 ASP A 40 10.277 5.454 -6.620 1.00 1.33 O ATOM 606 OD2 ASP A 40 10.277 3.906 -8.118 1.00 1.21 O ATOM 0 H ASP A 40 9.041 4.840 -5.232 1.00 0.27 H new ATOM 0 HA ASP A 40 6.410 5.102 -6.675 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.937 4.527 -8.666 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.109 6.131 -7.980 1.00 0.39 H new ATOM 611 N GLY A 41 8.197 2.444 -7.169 1.00 0.20 N ATOM 612 CA GLY A 41 8.218 0.958 -7.137 1.00 0.22 C ATOM 613 C GLY A 41 7.037 0.359 -7.886 1.00 0.18 C ATOM 614 O GLY A 41 6.055 1.015 -8.170 1.00 0.26 O ATOM 0 H GLY A 41 8.942 2.866 -7.724 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.148 0.598 -7.578 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.203 0.617 -6.102 1.00 0.22 H new ATOM 618 N GLU A 42 7.128 -0.907 -8.175 1.00 0.13 N ATOM 619 CA GLU A 42 6.012 -1.590 -8.869 1.00 0.15 C ATOM 620 C GLU A 42 4.921 -1.827 -7.832 1.00 0.14 C ATOM 621 O GLU A 42 5.200 -2.193 -6.708 1.00 0.18 O ATOM 622 CB GLU A 42 6.502 -2.925 -9.436 1.00 0.21 C ATOM 623 CG GLU A 42 7.603 -2.671 -10.471 1.00 0.31 C ATOM 624 CD GLU A 42 7.039 -1.861 -11.641 1.00 1.28 C ATOM 625 OE1 GLU A 42 6.116 -2.341 -12.278 1.00 2.07 O ATOM 626 OE2 GLU A 42 7.540 -0.775 -11.878 1.00 1.98 O ATOM 0 H GLU A 42 7.931 -1.497 -7.958 1.00 0.13 H new ATOM 0 HA GLU A 42 5.633 -0.989 -9.695 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.883 -3.555 -8.632 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.673 -3.462 -9.897 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.431 -2.133 -10.010 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.001 -3.619 -10.832 1.00 0.31 H new ATOM 633 N TRP A 43 3.685 -1.601 -8.179 1.00 0.13 N ATOM 634 CA TRP A 43 2.581 -1.789 -7.192 1.00 0.11 C ATOM 635 C TRP A 43 1.921 -3.148 -7.381 1.00 0.11 C ATOM 636 O TRP A 43 1.617 -3.561 -8.482 1.00 0.13 O ATOM 637 CB TRP A 43 1.548 -0.683 -7.399 1.00 0.12 C ATOM 638 CG TRP A 43 2.102 0.606 -6.888 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.955 1.412 -7.562 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.861 1.243 -5.605 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.252 2.507 -6.769 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.597 2.449 -5.553 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.080 0.891 -4.494 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.556 3.278 -4.433 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.034 1.721 -3.365 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.769 2.912 -3.334 1.00 0.12 C ATOM 0 H TRP A 43 3.389 -1.293 -9.105 1.00 0.13 H new ATOM 0 HA TRP A 43 2.987 -1.742 -6.182 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.301 -0.593 -8.457 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.624 -0.929 -6.876 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.340 1.231 -8.555 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.877 3.263 -7.048 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.510 -0.026 -4.509 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.126 4.195 -4.413 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.429 1.440 -2.516 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.729 3.549 -2.462 1.00 0.12 H new ATOM 657 N THR A 44 1.684 -3.841 -6.297 1.00 0.10 N ATOM 658 CA THR A 44 1.024 -5.177 -6.366 1.00 0.10 C ATOM 659 C THR A 44 -0.058 -5.225 -5.289 1.00 0.11 C ATOM 660 O THR A 44 0.058 -4.589 -4.261 1.00 0.22 O ATOM 661 CB THR A 44 2.061 -6.272 -6.102 1.00 0.12 C ATOM 662 OG1 THR A 44 2.605 -6.103 -4.801 1.00 0.22 O ATOM 663 CG2 THR A 44 3.179 -6.179 -7.141 1.00 0.22 C ATOM 0 H THR A 44 1.924 -3.532 -5.355 1.00 0.10 H new ATOM 0 HA THR A 44 0.585 -5.336 -7.351 1.00 0.10 H new ATOM 0 HB THR A 44 1.584 -7.250 -6.172 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.949 -5.190 -4.706 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.917 -6.959 -6.952 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.760 -6.309 -8.139 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.658 -5.202 -7.073 1.00 0.22 H new ATOM 671 N TYR A 45 -1.123 -5.949 -5.525 1.00 0.09 N ATOM 672 CA TYR A 45 -2.235 -6.013 -4.523 1.00 0.09 C ATOM 673 C TYR A 45 -2.715 -7.455 -4.355 1.00 0.10 C ATOM 674 O TYR A 45 -2.927 -8.171 -5.313 1.00 0.10 O ATOM 675 CB TYR A 45 -3.390 -5.135 -5.020 1.00 0.10 C ATOM 676 CG TYR A 45 -4.624 -5.359 -4.170 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.684 -4.846 -2.869 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.709 -6.078 -4.688 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.827 -5.053 -2.086 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.851 -6.283 -3.906 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.910 -5.771 -2.605 1.00 0.11 C ATOM 682 OH TYR A 45 -8.037 -5.973 -1.835 1.00 0.12 O ATOM 0 H TYR A 45 -1.272 -6.500 -6.370 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.880 -5.654 -3.557 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.100 -4.085 -4.982 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.611 -5.368 -6.062 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.849 -4.290 -2.469 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.664 -6.474 -5.692 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.872 -4.658 -1.082 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.687 -6.837 -4.307 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.694 -6.489 -2.347 1.00 0.12 H new ATOM 692 N ASP A 46 -2.908 -7.871 -3.126 1.00 0.10 N ATOM 693 CA ASP A 46 -3.399 -9.256 -2.847 1.00 0.12 C ATOM 694 C ASP A 46 -4.809 -9.157 -2.258 1.00 0.13 C ATOM 695 O ASP A 46 -4.997 -8.708 -1.146 1.00 0.19 O ATOM 696 CB ASP A 46 -2.467 -9.929 -1.836 1.00 0.13 C ATOM 697 CG ASP A 46 -2.916 -11.373 -1.610 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.029 -11.693 -1.993 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.139 -12.134 -1.055 1.00 0.21 O ATOM 0 H ASP A 46 -2.744 -7.302 -2.295 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.416 -9.845 -3.764 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.441 -9.909 -2.203 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.479 -9.381 -0.894 1.00 0.13 H new ATOM 704 N ASP A 47 -5.801 -9.564 -3.001 1.00 0.17 N ATOM 705 CA ASP A 47 -7.202 -9.486 -2.497 1.00 0.20 C ATOM 706 C ASP A 47 -7.411 -10.482 -1.353 1.00 0.22 C ATOM 707 O ASP A 47 -8.220 -10.269 -0.472 1.00 0.31 O ATOM 708 CB ASP A 47 -8.169 -9.807 -3.638 1.00 0.26 C ATOM 709 CG ASP A 47 -9.591 -9.419 -3.228 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.795 -9.146 -2.056 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.451 -9.398 -4.093 1.00 1.14 O ATOM 0 H ASP A 47 -5.701 -9.949 -3.940 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.391 -8.479 -2.125 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.878 -9.265 -4.538 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.126 -10.870 -3.877 1.00 0.26 H new ATOM 716 N ALA A 48 -6.691 -11.570 -1.359 1.00 0.21 N ATOM 717 CA ALA A 48 -6.852 -12.584 -0.275 1.00 0.23 C ATOM 718 C ALA A 48 -6.451 -11.978 1.072 1.00 0.22 C ATOM 719 O ALA A 48 -7.080 -12.219 2.084 1.00 0.30 O ATOM 720 CB ALA A 48 -5.962 -13.791 -0.575 1.00 0.29 C ATOM 0 H ALA A 48 -5.996 -11.802 -2.069 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.895 -12.897 -0.229 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.077 -14.533 0.215 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.253 -14.229 -1.530 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.921 -13.472 -0.624 1.00 0.29 H new ATOM 726 N THR A 49 -5.405 -11.196 1.086 1.00 0.19 N ATOM 727 CA THR A 49 -4.936 -10.562 2.362 1.00 0.21 C ATOM 728 C THR A 49 -5.245 -9.064 2.341 1.00 0.18 C ATOM 729 O THR A 49 -4.942 -8.351 3.278 1.00 0.20 O ATOM 730 CB THR A 49 -3.425 -10.763 2.503 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.771 -10.257 1.348 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.118 -12.254 2.655 1.00 0.42 C ATOM 0 H THR A 49 -4.848 -10.965 0.263 1.00 0.19 H new ATOM 0 HA THR A 49 -5.451 -11.026 3.204 1.00 0.21 H new ATOM 0 HB THR A 49 -3.068 -10.230 3.385 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.803 -10.384 1.438 1.00 0.38 H new ATOM 0 HG21 THR A 49 -2.042 -12.396 2.755 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.619 -12.640 3.543 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.474 -12.790 1.775 1.00 0.42 H new ATOM 740 N LYS A 50 -5.843 -8.572 1.285 1.00 0.15 N ATOM 741 CA LYS A 50 -6.157 -7.114 1.224 1.00 0.14 C ATOM 742 C LYS A 50 -4.903 -6.331 1.613 1.00 0.13 C ATOM 743 O LYS A 50 -4.953 -5.384 2.375 1.00 0.16 O ATOM 744 CB LYS A 50 -7.304 -6.792 2.183 1.00 0.18 C ATOM 745 CG LYS A 50 -8.538 -7.598 1.773 1.00 0.29 C ATOM 746 CD LYS A 50 -9.697 -7.286 2.723 1.00 0.81 C ATOM 747 CE LYS A 50 -10.927 -8.116 2.334 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.020 -8.221 0.849 1.00 2.16 N ATOM 0 H LYS A 50 -6.125 -9.114 0.468 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.464 -6.836 0.216 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -7.018 -7.035 3.206 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.526 -5.725 2.159 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.819 -7.355 0.748 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.312 -8.664 1.797 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.407 -7.508 3.750 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.936 -6.223 2.682 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.859 -9.111 2.774 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.830 -7.653 2.732 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.979 -8.522 0.582 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.817 -7.295 0.422 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.330 -8.919 0.506 1.00 2.16 H new ATOM 762 N THR A 51 -3.777 -6.754 1.103 1.00 0.11 N ATOM 763 CA THR A 51 -2.479 -6.087 1.439 1.00 0.11 C ATOM 764 C THR A 51 -1.829 -5.548 0.167 1.00 0.09 C ATOM 765 O THR A 51 -1.697 -6.241 -0.822 1.00 0.09 O ATOM 766 CB THR A 51 -1.542 -7.109 2.089 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.142 -7.610 3.274 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.207 -6.442 2.436 1.00 0.23 C ATOM 0 H THR A 51 -3.698 -7.542 0.460 1.00 0.11 H new ATOM 0 HA THR A 51 -2.665 -5.262 2.127 1.00 0.11 H new ATOM 0 HB THR A 51 -1.364 -7.929 1.393 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.047 -7.927 3.073 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.456 -7.173 2.898 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.255 -6.057 1.527 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.381 -5.620 3.130 1.00 0.23 H new ATOM 776 N PHE A 52 -1.399 -4.317 0.202 1.00 0.07 N ATOM 777 CA PHE A 52 -0.723 -3.708 -0.982 1.00 0.07 C ATOM 778 C PHE A 52 0.783 -3.756 -0.737 1.00 0.07 C ATOM 779 O PHE A 52 1.237 -3.502 0.360 1.00 0.09 O ATOM 780 CB PHE A 52 -1.151 -2.242 -1.116 1.00 0.07 C ATOM 781 CG PHE A 52 -2.551 -2.146 -1.673 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.651 -2.175 -0.809 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.746 -2.015 -3.053 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.949 -2.073 -1.324 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.044 -1.911 -3.569 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.144 -1.940 -2.705 1.00 0.09 C ATOM 0 H PHE A 52 -1.487 -3.699 1.009 1.00 0.07 H new ATOM 0 HA PHE A 52 -0.990 -4.250 -1.889 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.107 -1.754 -0.142 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.457 -1.713 -1.769 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.499 -2.276 0.255 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.896 -1.994 -3.719 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.799 -2.097 -0.658 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.196 -1.808 -4.633 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.145 -1.860 -3.103 1.00 0.09 H new ATOM 796 N THR A 53 1.573 -4.074 -1.733 1.00 0.07 N ATOM 797 CA THR A 53 3.055 -4.126 -1.541 1.00 0.08 C ATOM 798 C THR A 53 3.718 -3.345 -2.672 1.00 0.09 C ATOM 799 O THR A 53 3.406 -3.531 -3.833 1.00 0.13 O ATOM 800 CB THR A 53 3.519 -5.585 -1.583 1.00 0.10 C ATOM 801 OG1 THR A 53 2.831 -6.328 -0.587 1.00 0.14 O ATOM 802 CG2 THR A 53 5.025 -5.656 -1.324 1.00 0.12 C ATOM 0 H THR A 53 1.253 -4.301 -2.675 1.00 0.07 H new ATOM 0 HA THR A 53 3.327 -3.691 -0.579 1.00 0.08 H new ATOM 0 HB THR A 53 3.303 -6.004 -2.566 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.126 -7.262 -0.614 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.351 -6.696 -1.355 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.553 -5.087 -2.090 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.246 -5.236 -0.343 1.00 0.12 H new ATOM 810 N VAL A 54 4.635 -2.478 -2.338 1.00 0.09 N ATOM 811 CA VAL A 54 5.348 -1.670 -3.380 1.00 0.10 C ATOM 812 C VAL A 54 6.853 -1.937 -3.250 1.00 0.11 C ATOM 813 O VAL A 54 7.407 -1.873 -2.171 1.00 0.11 O ATOM 814 CB VAL A 54 5.027 -0.173 -3.173 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.912 0.438 -2.078 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.246 0.591 -4.484 1.00 0.12 C ATOM 0 H VAL A 54 4.926 -2.290 -1.379 1.00 0.09 H new ATOM 0 HA VAL A 54 5.022 -1.950 -4.382 1.00 0.10 H new ATOM 0 HB VAL A 54 3.985 -0.092 -2.863 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.663 1.492 -1.955 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.742 -0.087 -1.138 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.960 0.343 -2.362 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.018 1.646 -4.333 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.285 0.485 -4.798 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.591 0.185 -5.255 1.00 0.12 H new ATOM 826 N THR A 55 7.511 -2.250 -4.341 1.00 0.12 N ATOM 827 CA THR A 55 8.981 -2.543 -4.287 1.00 0.14 C ATOM 828 C THR A 55 9.742 -1.517 -5.126 1.00 0.14 C ATOM 829 O THR A 55 9.466 -1.329 -6.294 1.00 0.18 O ATOM 830 CB THR A 55 9.228 -3.938 -4.865 1.00 0.18 C ATOM 831 OG1 THR A 55 8.501 -4.896 -4.108 1.00 0.29 O ATOM 832 CG2 THR A 55 10.721 -4.264 -4.796 1.00 0.21 C ATOM 0 H THR A 55 7.093 -2.316 -5.269 1.00 0.12 H new ATOM 0 HA THR A 55 9.325 -2.495 -3.254 1.00 0.14 H new ATOM 0 HB THR A 55 8.899 -3.965 -5.904 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.656 -5.791 -4.477 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.896 -5.258 -5.208 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.281 -3.528 -5.373 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.051 -4.238 -3.758 1.00 0.21 H new ATOM 840 N GLU A 56 10.698 -0.847 -4.536 1.00 0.13 N ATOM 841 CA GLU A 56 11.478 0.179 -5.286 1.00 0.15 C ATOM 842 C GLU A 56 12.678 -0.485 -5.967 1.00 0.18 C ATOM 843 O GLU A 56 13.399 -1.198 -5.290 1.00 1.12 O ATOM 844 CB GLU A 56 11.971 1.242 -4.303 1.00 0.18 C ATOM 845 CG GLU A 56 12.577 2.414 -5.075 1.00 0.22 C ATOM 846 CD GLU A 56 13.069 3.474 -4.088 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.762 3.350 -2.914 1.00 1.84 O ATOM 848 OE2 GLU A 56 13.750 4.388 -4.522 1.00 1.95 O ATOM 849 OXT GLU A 56 12.856 -0.265 -7.155 1.00 1.10 O ATOM 0 H GLU A 56 10.972 -0.968 -3.561 1.00 0.13 H new ATOM 0 HA GLU A 56 10.847 0.641 -6.045 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.144 1.590 -3.684 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.714 0.813 -3.631 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.404 2.067 -5.694 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.834 2.844 -5.747 1.00 0.22 H new