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 49 THR OG1 : rot 180:sc= -0.498 USER MOD Set 1.2: A 51 THR OG1 : rot 43:sc= 0.54 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -4.81! C(o=-4.8!,f=-2.3!) USER MOD Single : A 2 THR OG1 : rot 39:sc= 0.116 USER MOD Single : A 3 TYR OH : rot 130:sc= -0.444 USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= 0.479 (180deg=0.414) USER MOD Single : A 8 ASN : amide:sc= -0.156 K(o=-0.16,f=-0.83) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.636 (180deg=-1.45!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0.0336 (180deg=-0.299) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.263 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 -76:sc= -2.47! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -142:sc= 0.803 (180deg=0.0594) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -53:sc= -0.12 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -9.940 -3.335 6.284 1.00 0.23 N ATOM 21 CA THR A 2 -8.630 -2.727 6.651 1.00 0.19 C ATOM 22 C THR A 2 -7.580 -3.176 5.637 1.00 0.15 C ATOM 23 O THR A 2 -7.473 -4.346 5.324 1.00 0.20 O ATOM 24 CB THR A 2 -8.219 -3.196 8.049 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.226 -2.836 8.984 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.896 -2.535 8.444 1.00 0.23 C ATOM 0 HA THR A 2 -8.713 -1.640 6.648 1.00 0.19 H new ATOM 0 HB THR A 2 -8.095 -4.279 8.046 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.109 -2.960 8.578 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.605 -2.870 9.440 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.123 -2.812 7.727 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.017 -1.452 8.447 1.00 0.23 H new ATOM 34 N TYR A 3 -6.802 -2.258 5.123 1.00 0.10 N ATOM 35 CA TYR A 3 -5.745 -2.617 4.124 1.00 0.08 C ATOM 36 C TYR A 3 -4.378 -2.335 4.735 1.00 0.09 C ATOM 37 O TYR A 3 -4.201 -1.378 5.462 1.00 0.18 O ATOM 38 CB TYR A 3 -5.925 -1.770 2.864 1.00 0.08 C ATOM 39 CG TYR A 3 -7.202 -2.178 2.173 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.231 -3.334 1.384 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.359 -1.405 2.325 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.416 -3.717 0.747 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.545 -1.790 1.688 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.574 -2.945 0.898 1.00 0.15 C ATOM 45 OH TYR A 3 -10.742 -3.321 0.270 1.00 0.19 O ATOM 0 H TYR A 3 -6.853 -1.266 5.354 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.825 -3.672 3.861 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.960 -0.712 3.124 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.075 -1.906 2.195 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.338 -3.930 1.267 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.337 -0.513 2.933 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.438 -4.609 0.138 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.438 -1.195 1.806 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.477 -3.322 0.919 1.00 0.19 H new ATOM 55 N LYS A 4 -3.407 -3.165 4.451 1.00 0.10 N ATOM 56 CA LYS A 4 -2.036 -2.974 5.008 1.00 0.10 C ATOM 57 C LYS A 4 -1.071 -2.699 3.859 1.00 0.10 C ATOM 58 O LYS A 4 -1.164 -3.300 2.808 1.00 0.11 O ATOM 59 CB LYS A 4 -1.617 -4.250 5.745 1.00 0.12 C ATOM 60 CG LYS A 4 -0.232 -4.059 6.369 1.00 0.23 C ATOM 61 CD LYS A 4 0.164 -5.329 7.125 1.00 0.45 C ATOM 62 CE LYS A 4 1.504 -5.106 7.831 1.00 1.22 C ATOM 63 NZ LYS A 4 2.596 -5.055 6.819 1.00 1.98 N ATOM 0 H LYS A 4 -3.509 -3.980 3.846 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.022 -2.134 5.702 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.345 -4.489 6.520 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.601 -5.092 5.053 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.502 -3.841 5.593 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.241 -3.206 7.048 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.605 -5.586 7.854 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.240 -6.168 6.433 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.477 -4.177 8.400 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.691 -5.910 8.543 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.513 -4.972 7.302 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.582 -5.925 6.249 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.456 -4.233 6.198 1.00 1.98 H new ATOM 77 N LEU A 5 -0.141 -1.796 4.053 1.00 0.11 N ATOM 78 CA LEU A 5 0.850 -1.472 2.982 1.00 0.11 C ATOM 79 C LEU A 5 2.244 -1.817 3.485 1.00 0.11 C ATOM 80 O LEU A 5 2.664 -1.370 4.534 1.00 0.12 O ATOM 81 CB LEU A 5 0.781 0.028 2.648 1.00 0.11 C ATOM 82 CG LEU A 5 1.929 0.430 1.698 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.848 -0.387 0.401 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.814 1.924 1.366 1.00 0.13 C ATOM 0 H LEU A 5 -0.026 -1.265 4.916 1.00 0.11 H new ATOM 0 HA LEU A 5 0.625 -2.047 2.084 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.178 0.258 2.185 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.840 0.613 3.566 1.00 0.11 H new ATOM 0 HG LEU A 5 2.883 0.232 2.186 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.662 -0.097 -0.263 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.931 -1.449 0.634 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.894 -0.197 -0.090 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.624 2.211 0.695 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.856 2.117 0.882 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.880 2.507 2.285 1.00 0.13 H new ATOM 96 N ILE A 6 2.982 -2.582 2.729 1.00 0.11 N ATOM 97 CA ILE A 6 4.371 -2.933 3.132 1.00 0.13 C ATOM 98 C ILE A 6 5.300 -2.056 2.307 1.00 0.10 C ATOM 99 O ILE A 6 5.262 -2.081 1.090 1.00 0.10 O ATOM 100 CB ILE A 6 4.646 -4.405 2.805 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.660 -5.298 3.561 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.072 -4.767 3.224 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.766 -6.729 3.031 1.00 0.33 C ATOM 0 H ILE A 6 2.678 -2.982 1.841 1.00 0.11 H new ATOM 0 HA ILE A 6 4.520 -2.779 4.201 1.00 0.13 H new ATOM 0 HB ILE A 6 4.528 -4.558 1.732 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.877 -5.276 4.629 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.643 -4.925 3.435 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.265 -5.814 2.991 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.780 -4.138 2.685 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.188 -4.607 4.296 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.065 -7.368 3.567 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.528 -6.742 1.967 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.781 -7.098 3.180 1.00 0.33 H new ATOM 115 N LEU A 7 6.128 -1.270 2.938 1.00 0.11 N ATOM 116 CA LEU A 7 7.047 -0.380 2.174 1.00 0.12 C ATOM 117 C LEU A 7 8.426 -1.020 2.123 1.00 0.11 C ATOM 118 O LEU A 7 9.125 -1.085 3.114 1.00 0.14 O ATOM 119 CB LEU A 7 7.154 0.973 2.891 1.00 0.16 C ATOM 120 CG LEU A 7 5.848 1.776 2.728 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.724 2.798 3.862 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.854 2.531 1.391 1.00 0.25 C ATOM 0 H LEU A 7 6.208 -1.206 3.953 1.00 0.11 H new ATOM 0 HA LEU A 7 6.663 -0.234 1.164 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.361 0.815 3.949 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.990 1.541 2.484 1.00 0.16 H new ATOM 0 HG LEU A 7 5.009 1.081 2.755 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.800 3.363 3.743 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.711 2.279 4.820 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.573 3.481 3.831 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.927 3.094 1.287 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.700 3.217 1.364 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.939 1.818 0.571 1.00 0.25 H new ATOM 134 N ASN A 8 8.839 -1.468 0.966 1.00 0.10 N ATOM 135 CA ASN A 8 10.189 -2.080 0.816 1.00 0.11 C ATOM 136 C ASN A 8 10.991 -1.152 -0.088 1.00 0.12 C ATOM 137 O ASN A 8 11.320 -1.485 -1.210 1.00 0.14 O ATOM 138 CB ASN A 8 10.050 -3.455 0.158 1.00 0.12 C ATOM 139 CG ASN A 8 11.429 -4.099 0.012 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.255 -4.001 0.898 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.712 -4.761 -1.076 1.00 0.17 N ATOM 0 H ASN A 8 8.289 -1.434 0.108 1.00 0.10 H new ATOM 0 HA ASN A 8 10.681 -2.207 1.780 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.402 -4.093 0.759 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.580 -3.355 -0.820 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.628 -5.197 -1.184 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.018 -4.842 -1.819 1.00 0.17 H new ATOM 148 N GLY A 9 11.307 0.016 0.397 1.00 0.14 N ATOM 149 CA GLY A 9 12.086 0.981 -0.420 1.00 0.18 C ATOM 150 C GLY A 9 13.561 0.604 -0.391 1.00 0.20 C ATOM 151 O GLY A 9 13.984 -0.239 0.375 1.00 0.24 O ATOM 0 H GLY A 9 11.057 0.343 1.330 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.721 0.981 -1.447 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.951 1.991 -0.034 1.00 0.18 H new ATOM 155 N LYS A 10 14.354 1.242 -1.200 1.00 0.24 N ATOM 156 CA LYS A 10 15.809 0.948 -1.201 1.00 0.30 C ATOM 157 C LYS A 10 16.370 1.332 0.168 1.00 0.34 C ATOM 158 O LYS A 10 17.211 0.656 0.725 1.00 0.52 O ATOM 159 CB LYS A 10 16.489 1.786 -2.284 1.00 0.38 C ATOM 160 CG LYS A 10 16.054 1.280 -3.662 1.00 1.13 C ATOM 161 CD LYS A 10 16.789 2.052 -4.770 1.00 1.51 C ATOM 162 CE LYS A 10 16.240 3.480 -4.900 1.00 2.19 C ATOM 163 NZ LYS A 10 14.751 3.451 -4.967 1.00 2.71 N ATOM 0 H LYS A 10 14.056 1.957 -1.863 1.00 0.24 H new ATOM 0 HA LYS A 10 15.987 -0.109 -1.400 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.222 2.836 -2.169 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.572 1.720 -2.185 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.266 0.214 -3.749 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.977 1.401 -3.778 1.00 1.13 H new ATOM 0 HD2 LYS A 10 17.856 2.087 -4.548 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.678 1.528 -5.719 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.562 4.081 -4.049 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.643 3.953 -5.795 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.402 4.358 -5.337 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.447 2.680 -5.596 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.364 3.294 -4.015 1.00 2.71 H new ATOM 177 N THR A 11 15.894 2.429 0.700 1.00 0.41 N ATOM 178 CA THR A 11 16.371 2.908 2.035 1.00 0.53 C ATOM 179 C THR A 11 15.177 3.099 2.974 1.00 0.44 C ATOM 180 O THR A 11 15.337 3.233 4.171 1.00 0.49 O ATOM 181 CB THR A 11 17.091 4.246 1.854 1.00 0.71 C ATOM 182 OG1 THR A 11 16.127 5.278 1.698 1.00 0.78 O ATOM 183 CG2 THR A 11 17.981 4.187 0.608 1.00 0.92 C ATOM 0 H THR A 11 15.187 3.020 0.262 1.00 0.41 H new ATOM 0 HA THR A 11 17.051 2.173 2.465 1.00 0.53 H new ATOM 0 HB THR A 11 17.709 4.449 2.729 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.584 6.138 1.583 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.493 5.141 0.481 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.718 3.392 0.725 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.366 3.986 -0.269 1.00 0.92 H new ATOM 191 N LEU A 12 13.978 3.108 2.445 1.00 0.33 N ATOM 192 CA LEU A 12 12.770 3.285 3.312 1.00 0.30 C ATOM 193 C LEU A 12 12.162 1.914 3.606 1.00 0.30 C ATOM 194 O LEU A 12 11.757 1.207 2.705 1.00 0.60 O ATOM 195 CB LEU A 12 11.733 4.145 2.574 1.00 0.35 C ATOM 196 CG LEU A 12 10.537 4.461 3.496 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.915 5.541 4.521 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.362 4.956 2.645 1.00 0.55 C ATOM 0 H LEU A 12 13.783 3.000 1.450 1.00 0.33 H new ATOM 0 HA LEU A 12 13.056 3.774 4.243 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.195 5.073 2.237 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.385 3.621 1.684 1.00 0.35 H new ATOM 0 HG LEU A 12 10.256 3.555 4.032 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.058 5.750 5.162 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.747 5.189 5.131 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.208 6.452 3.999 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.514 5.181 3.292 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.657 5.857 2.107 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.079 4.183 1.931 1.00 0.55 H new ATOM 210 N LYS A 13 12.080 1.537 4.857 1.00 0.20 N ATOM 211 CA LYS A 13 11.481 0.214 5.215 1.00 0.18 C ATOM 212 C LYS A 13 10.494 0.398 6.366 1.00 0.21 C ATOM 213 O LYS A 13 10.812 0.949 7.401 1.00 0.29 O ATOM 214 CB LYS A 13 12.591 -0.757 5.631 1.00 0.20 C ATOM 215 CG LYS A 13 13.277 -1.311 4.378 1.00 0.28 C ATOM 216 CD LYS A 13 14.387 -2.281 4.788 1.00 0.81 C ATOM 217 CE LYS A 13 14.812 -3.111 3.574 1.00 1.32 C ATOM 218 NZ LYS A 13 15.192 -2.202 2.457 1.00 2.02 N ATOM 0 H LYS A 13 12.404 2.091 5.650 1.00 0.20 H new ATOM 0 HA LYS A 13 10.955 -0.194 4.352 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.319 -0.246 6.262 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.174 -1.573 6.222 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.549 -1.821 3.748 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.693 -0.495 3.788 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.240 -1.729 5.181 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.036 -2.936 5.585 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.653 -3.753 3.836 1.00 1.32 H new ATOM 0 HE3 LYS A 13 13.997 -3.764 3.264 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 15.728 -2.735 1.743 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.333 -1.808 2.022 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.780 -1.427 2.825 1.00 2.02 H new ATOM 232 N GLY A 14 9.297 -0.064 6.181 1.00 0.19 N ATOM 233 CA GLY A 14 8.282 0.078 7.257 1.00 0.24 C ATOM 234 C GLY A 14 6.946 -0.497 6.801 1.00 0.20 C ATOM 235 O GLY A 14 6.819 -1.038 5.721 1.00 0.19 O ATOM 0 H GLY A 14 8.975 -0.533 5.335 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.620 -0.438 8.156 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.163 1.130 7.518 1.00 0.24 H new ATOM 239 N GLU A 15 5.945 -0.368 7.624 1.00 0.19 N ATOM 240 CA GLU A 15 4.597 -0.887 7.264 1.00 0.18 C ATOM 241 C GLU A 15 3.541 0.018 7.893 1.00 0.18 C ATOM 242 O GLU A 15 3.795 0.702 8.864 1.00 0.24 O ATOM 243 CB GLU A 15 4.442 -2.321 7.783 1.00 0.23 C ATOM 244 CG GLU A 15 4.632 -2.350 9.301 1.00 0.43 C ATOM 245 CD GLU A 15 4.476 -3.787 9.803 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.052 -4.623 9.021 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.782 -4.028 10.959 1.00 1.68 O ATOM 0 H GLU A 15 6.003 0.079 8.539 1.00 0.19 H new ATOM 0 HA GLU A 15 4.474 -0.894 6.181 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.456 -2.706 7.524 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.174 -2.971 7.304 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.618 -1.966 9.563 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.899 -1.703 9.783 1.00 0.43 H new ATOM 254 N THR A 16 2.364 0.035 7.343 1.00 0.16 N ATOM 255 CA THR A 16 1.292 0.907 7.902 1.00 0.17 C ATOM 256 C THR A 16 -0.074 0.334 7.542 1.00 0.16 C ATOM 257 O THR A 16 -0.184 -0.587 6.756 1.00 0.25 O ATOM 258 CB THR A 16 1.429 2.314 7.319 1.00 0.18 C ATOM 259 OG1 THR A 16 0.404 3.144 7.848 1.00 0.34 O ATOM 260 CG2 THR A 16 1.305 2.252 5.797 1.00 0.30 C ATOM 0 H THR A 16 2.094 -0.517 6.529 1.00 0.16 H new ATOM 0 HA THR A 16 1.387 0.952 8.987 1.00 0.17 H new ATOM 0 HB THR A 16 2.403 2.725 7.584 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.490 4.047 7.477 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.403 3.255 5.383 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.092 1.615 5.394 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.332 1.842 5.528 1.00 0.30 H new ATOM 268 N THR A 17 -1.122 0.874 8.112 1.00 0.15 N ATOM 269 CA THR A 17 -2.496 0.374 7.815 1.00 0.14 C ATOM 270 C THR A 17 -3.435 1.564 7.628 1.00 0.15 C ATOM 271 O THR A 17 -3.168 2.660 8.080 1.00 0.21 O ATOM 272 CB THR A 17 -2.993 -0.477 8.986 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.104 0.335 10.146 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.005 -1.615 9.249 1.00 0.20 C ATOM 0 H THR A 17 -1.082 1.647 8.776 1.00 0.15 H new ATOM 0 HA THR A 17 -2.476 -0.228 6.907 1.00 0.14 H new ATOM 0 HB THR A 17 -3.969 -0.897 8.742 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.424 -0.208 10.896 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.360 -2.220 10.083 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.922 -2.238 8.358 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.028 -1.199 9.493 1.00 0.20 H new ATOM 282 N THR A 18 -4.533 1.349 6.966 1.00 0.13 N ATOM 283 CA THR A 18 -5.504 2.456 6.743 1.00 0.16 C ATOM 284 C THR A 18 -6.893 1.849 6.539 1.00 0.14 C ATOM 285 O THR A 18 -7.025 0.682 6.226 1.00 0.12 O ATOM 286 CB THR A 18 -5.080 3.273 5.507 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.716 4.541 5.544 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.475 2.548 4.212 1.00 0.18 C ATOM 0 H THR A 18 -4.803 0.450 6.567 1.00 0.13 H new ATOM 0 HA THR A 18 -5.525 3.124 7.604 1.00 0.16 H new ATOM 0 HB THR A 18 -3.997 3.393 5.524 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.448 5.065 4.760 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.166 3.143 3.353 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.984 1.575 4.175 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.556 2.410 4.188 1.00 0.18 H new ATOM 296 N GLU A 19 -7.931 2.623 6.719 1.00 0.17 N ATOM 297 CA GLU A 19 -9.318 2.091 6.545 1.00 0.19 C ATOM 298 C GLU A 19 -9.887 2.579 5.215 1.00 0.20 C ATOM 299 O GLU A 19 -9.794 3.742 4.877 1.00 0.28 O ATOM 300 CB GLU A 19 -10.192 2.608 7.689 1.00 0.27 C ATOM 301 CG GLU A 19 -9.771 1.932 8.995 1.00 1.13 C ATOM 302 CD GLU A 19 -10.592 2.499 10.154 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.213 3.538 10.670 1.00 2.16 O ATOM 304 OE2 GLU A 19 -11.586 1.885 10.504 1.00 2.22 O ATOM 0 H GLU A 19 -7.879 3.607 6.981 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.300 1.001 6.552 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.092 3.690 7.778 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.242 2.401 7.481 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.920 0.855 8.923 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.708 2.095 9.175 1.00 1.13 H new ATOM 311 N ALA A 20 -10.483 1.699 4.455 1.00 0.20 N ATOM 312 CA ALA A 20 -11.068 2.111 3.146 1.00 0.24 C ATOM 313 C ALA A 20 -12.284 1.226 2.847 1.00 0.28 C ATOM 314 O ALA A 20 -12.302 0.051 3.154 1.00 0.39 O ATOM 315 CB ALA A 20 -9.998 1.965 2.040 1.00 0.25 C ATOM 0 H ALA A 20 -10.590 0.711 4.685 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.388 3.152 3.182 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.422 2.265 1.082 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.144 2.600 2.274 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.673 0.926 1.983 1.00 0.25 H new ATOM 321 N VAL A 21 -13.301 1.790 2.261 1.00 0.27 N ATOM 322 CA VAL A 21 -14.521 0.988 1.959 1.00 0.33 C ATOM 323 C VAL A 21 -14.175 -0.136 0.981 1.00 0.29 C ATOM 324 O VAL A 21 -14.822 -1.163 0.954 1.00 0.38 O ATOM 325 CB VAL A 21 -15.595 1.886 1.345 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.075 2.895 2.391 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.010 2.635 0.148 1.00 0.55 C ATOM 0 H VAL A 21 -13.342 2.769 1.978 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.899 0.556 2.886 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.435 1.274 1.016 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.841 3.536 1.954 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.492 2.362 3.246 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.234 3.506 2.719 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.776 3.275 -0.290 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.170 3.247 0.477 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.667 1.918 -0.598 1.00 0.55 H new ATOM 337 N ASP A 22 -13.164 0.044 0.176 1.00 0.23 N ATOM 338 CA ASP A 22 -12.802 -1.030 -0.793 1.00 0.24 C ATOM 339 C ASP A 22 -11.355 -0.851 -1.250 1.00 0.20 C ATOM 340 O ASP A 22 -10.681 0.092 -0.883 1.00 0.26 O ATOM 341 CB ASP A 22 -13.734 -0.965 -2.005 1.00 0.27 C ATOM 342 CG ASP A 22 -13.474 0.324 -2.785 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.776 1.174 -2.261 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.972 0.435 -3.893 1.00 1.16 O ATOM 0 H ASP A 22 -12.578 0.879 0.146 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.907 -2.000 -0.307 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.571 -1.830 -2.648 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.774 -1.001 -1.679 1.00 0.27 H new ATOM 349 N ALA A 23 -10.874 -1.763 -2.045 1.00 0.19 N ATOM 350 CA ALA A 23 -9.472 -1.672 -2.528 1.00 0.18 C ATOM 351 C ALA A 23 -9.321 -0.486 -3.484 1.00 0.19 C ATOM 352 O ALA A 23 -8.306 0.184 -3.491 1.00 0.26 O ATOM 353 CB ALA A 23 -9.108 -2.968 -3.257 1.00 0.23 C ATOM 0 H ALA A 23 -11.396 -2.572 -2.382 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.806 -1.526 -1.677 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.080 -2.908 -3.614 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.206 -3.810 -2.572 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.779 -3.110 -4.104 1.00 0.23 H new ATOM 359 N ALA A 24 -10.307 -0.221 -4.302 1.00 0.22 N ATOM 360 CA ALA A 24 -10.198 0.916 -5.260 1.00 0.24 C ATOM 361 C ALA A 24 -9.839 2.202 -4.510 1.00 0.22 C ATOM 362 O ALA A 24 -9.059 3.000 -4.991 1.00 0.27 O ATOM 363 CB ALA A 24 -11.531 1.092 -5.998 1.00 0.29 C ATOM 0 H ALA A 24 -11.182 -0.743 -4.347 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.411 0.703 -5.984 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.452 1.923 -6.699 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.768 0.179 -6.544 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.322 1.299 -5.277 1.00 0.29 H new ATOM 369 N THR A 25 -10.376 2.421 -3.331 1.00 0.20 N ATOM 370 CA THR A 25 -10.040 3.651 -2.560 1.00 0.21 C ATOM 371 C THR A 25 -8.618 3.551 -2.019 1.00 0.17 C ATOM 372 O THR A 25 -7.895 4.525 -1.955 1.00 0.23 O ATOM 373 CB THR A 25 -11.023 3.823 -1.400 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.161 2.589 -0.709 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.380 4.275 -1.942 1.00 0.36 C ATOM 0 H THR A 25 -11.036 1.793 -2.872 1.00 0.20 H new ATOM 0 HA THR A 25 -10.112 4.515 -3.221 1.00 0.21 H new ATOM 0 HB THR A 25 -10.646 4.578 -0.710 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.725 1.982 -1.232 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.080 4.397 -1.115 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.265 5.225 -2.464 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.764 3.525 -2.634 1.00 0.36 H new ATOM 383 N ALA A 26 -8.211 2.373 -1.632 1.00 0.12 N ATOM 384 CA ALA A 26 -6.837 2.195 -1.094 1.00 0.12 C ATOM 385 C ALA A 26 -5.826 2.589 -2.171 1.00 0.13 C ATOM 386 O ALA A 26 -4.809 3.190 -1.896 1.00 0.18 O ATOM 387 CB ALA A 26 -6.651 0.727 -0.708 1.00 0.12 C ATOM 0 H ALA A 26 -8.775 1.524 -1.666 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.684 2.823 -0.216 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.647 0.580 -0.311 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.385 0.455 0.051 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.789 0.099 -1.588 1.00 0.12 H new ATOM 393 N GLU A 27 -6.093 2.231 -3.386 1.00 0.13 N ATOM 394 CA GLU A 27 -5.124 2.567 -4.464 1.00 0.17 C ATOM 395 C GLU A 27 -4.868 4.076 -4.487 1.00 0.18 C ATOM 396 O GLU A 27 -3.741 4.523 -4.506 1.00 0.27 O ATOM 397 CB GLU A 27 -5.702 2.134 -5.813 1.00 0.21 C ATOM 398 CG GLU A 27 -5.720 0.606 -5.891 1.00 0.30 C ATOM 399 CD GLU A 27 -6.358 0.167 -7.210 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.756 1.033 -7.971 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.441 -1.030 -7.434 1.00 1.03 O ATOM 0 H GLU A 27 -6.928 1.726 -3.683 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.185 2.047 -4.276 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.712 2.527 -5.932 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.103 2.544 -6.626 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.705 0.216 -5.819 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.279 0.195 -5.050 1.00 0.30 H new ATOM 408 N LYS A 28 -5.900 4.867 -4.497 1.00 0.17 N ATOM 409 CA LYS A 28 -5.700 6.344 -4.538 1.00 0.21 C ATOM 410 C LYS A 28 -5.017 6.837 -3.258 1.00 0.19 C ATOM 411 O LYS A 28 -4.181 7.717 -3.290 1.00 0.23 O ATOM 412 CB LYS A 28 -7.065 7.021 -4.660 1.00 0.28 C ATOM 413 CG LYS A 28 -7.704 6.646 -5.999 1.00 1.25 C ATOM 414 CD LYS A 28 -9.078 7.320 -6.138 1.00 1.32 C ATOM 415 CE LYS A 28 -10.141 6.538 -5.355 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.483 7.122 -5.635 1.00 2.67 N ATOM 0 H LYS A 28 -6.872 4.559 -4.479 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.067 6.590 -5.391 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.711 6.712 -3.838 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.954 8.103 -4.589 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.055 6.954 -6.819 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.813 5.564 -6.068 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.026 8.344 -5.769 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.359 7.374 -7.190 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.121 5.487 -5.642 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.928 6.581 -4.287 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -12.208 6.596 -5.107 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.496 8.119 -5.341 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.683 7.059 -6.654 1.00 2.67 H new ATOM 430 N VAL A 29 -5.391 6.303 -2.130 1.00 0.18 N ATOM 431 CA VAL A 29 -4.791 6.768 -0.845 1.00 0.18 C ATOM 432 C VAL A 29 -3.323 6.342 -0.721 1.00 0.15 C ATOM 433 O VAL A 29 -2.455 7.153 -0.468 1.00 0.18 O ATOM 434 CB VAL A 29 -5.597 6.174 0.312 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.935 6.529 1.645 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.016 6.743 0.279 1.00 0.23 C ATOM 0 H VAL A 29 -6.087 5.563 -2.040 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.823 7.857 -0.818 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.631 5.089 0.210 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.514 6.103 2.464 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.923 6.125 1.668 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.895 7.613 1.754 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.595 6.323 1.101 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.976 7.828 0.380 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.490 6.484 -0.668 1.00 0.23 H new ATOM 446 N PHE A 30 -3.038 5.078 -0.865 1.00 0.10 N ATOM 447 CA PHE A 30 -1.626 4.614 -0.718 1.00 0.09 C ATOM 448 C PHE A 30 -0.727 5.215 -1.804 1.00 0.10 C ATOM 449 O PHE A 30 0.402 5.581 -1.543 1.00 0.15 O ATOM 450 CB PHE A 30 -1.559 3.082 -0.791 1.00 0.10 C ATOM 451 CG PHE A 30 -2.016 2.465 0.520 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.338 2.753 1.715 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.110 1.590 0.538 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.753 2.169 2.916 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.524 1.008 1.743 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.845 1.298 2.931 1.00 0.10 C ATOM 0 H PHE A 30 -3.717 4.347 -1.077 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.267 4.950 0.255 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.187 2.723 -1.607 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.539 2.767 -1.012 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.494 3.427 1.707 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.635 1.364 -0.378 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.228 2.392 3.833 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.368 0.335 1.755 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.165 0.849 3.860 1.00 0.10 H new ATOM 466 N LYS A 31 -1.199 5.319 -3.013 1.00 0.10 N ATOM 467 CA LYS A 31 -0.328 5.894 -4.077 1.00 0.12 C ATOM 468 C LYS A 31 0.021 7.342 -3.739 1.00 0.13 C ATOM 469 O LYS A 31 1.143 7.772 -3.919 1.00 0.16 O ATOM 470 CB LYS A 31 -1.025 5.809 -5.435 1.00 0.13 C ATOM 471 CG LYS A 31 -1.090 4.344 -5.874 1.00 0.21 C ATOM 472 CD LYS A 31 -1.786 4.239 -7.233 1.00 0.67 C ATOM 473 CE LYS A 31 -1.849 2.771 -7.664 1.00 1.32 C ATOM 474 NZ LYS A 31 -0.506 2.334 -8.142 1.00 2.07 N ATOM 0 H LYS A 31 -2.133 5.037 -3.309 1.00 0.10 H new ATOM 0 HA LYS A 31 0.596 5.318 -4.130 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.030 6.227 -5.369 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.483 6.399 -6.174 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.084 3.929 -5.938 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.631 3.756 -5.132 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.792 4.654 -7.171 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.245 4.824 -7.977 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.169 2.149 -6.828 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.587 2.645 -8.456 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -0.618 1.698 -8.957 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 0.049 3.166 -8.426 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.011 1.833 -7.377 1.00 2.07 H new ATOM 488 N GLN A 32 -0.912 8.103 -3.229 1.00 0.13 N ATOM 489 CA GLN A 32 -0.591 9.512 -2.868 1.00 0.16 C ATOM 490 C GLN A 32 0.348 9.519 -1.663 1.00 0.16 C ATOM 491 O GLN A 32 1.301 10.270 -1.610 1.00 0.19 O ATOM 492 CB GLN A 32 -1.874 10.268 -2.519 1.00 0.19 C ATOM 493 CG GLN A 32 -1.524 11.712 -2.150 1.00 0.28 C ATOM 494 CD GLN A 32 -2.808 12.523 -1.970 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.880 12.074 -2.323 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.745 13.703 -1.417 1.00 1.77 N ATOM 0 H GLN A 32 -1.873 7.812 -3.049 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.110 10.001 -3.715 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.561 10.253 -3.365 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.382 9.781 -1.687 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.938 11.731 -1.231 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.907 12.158 -2.930 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.845 14.080 -1.121 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.596 14.249 -1.281 1.00 1.77 H new ATOM 505 N TYR A 33 0.085 8.687 -0.692 1.00 0.14 N ATOM 506 CA TYR A 33 0.964 8.648 0.507 1.00 0.15 C ATOM 507 C TYR A 33 2.378 8.287 0.063 1.00 0.16 C ATOM 508 O TYR A 33 3.345 8.908 0.456 1.00 0.19 O ATOM 509 CB TYR A 33 0.444 7.597 1.488 1.00 0.17 C ATOM 510 CG TYR A 33 1.335 7.556 2.707 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.055 8.385 3.799 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.439 6.696 2.745 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.876 8.353 4.932 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.262 6.665 3.879 1.00 0.25 C ATOM 515 CZ TYR A 33 2.979 7.493 4.973 1.00 0.26 C ATOM 516 OH TYR A 33 3.789 7.461 6.091 1.00 0.30 O ATOM 0 H TYR A 33 -0.699 8.035 -0.679 1.00 0.14 H new ATOM 0 HA TYR A 33 0.969 9.620 1.000 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.579 7.833 1.781 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.421 6.618 1.009 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.205 9.050 3.767 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.656 6.057 1.902 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.658 8.992 5.775 1.00 0.24 H new ATOM 0 HE2 TYR A 33 4.115 6.003 3.909 1.00 0.25 H new ATOM 0 HH TYR A 33 4.508 6.809 5.955 1.00 0.30 H new ATOM 526 N ALA A 34 2.501 7.294 -0.773 1.00 0.15 N ATOM 527 CA ALA A 34 3.846 6.898 -1.266 1.00 0.18 C ATOM 528 C ALA A 34 4.453 8.069 -2.041 1.00 0.20 C ATOM 529 O ALA A 34 5.610 8.403 -1.884 1.00 0.25 O ATOM 530 CB ALA A 34 3.713 5.684 -2.186 1.00 0.20 C ATOM 0 H ALA A 34 1.725 6.740 -1.136 1.00 0.15 H new ATOM 0 HA ALA A 34 4.490 6.640 -0.425 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.699 5.392 -2.548 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.270 4.856 -1.633 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.075 5.937 -3.033 1.00 0.20 H new ATOM 536 N ASN A 35 3.668 8.699 -2.873 1.00 0.20 N ATOM 537 CA ASN A 35 4.180 9.855 -3.659 1.00 0.25 C ATOM 538 C ASN A 35 4.655 10.956 -2.709 1.00 0.26 C ATOM 539 O ASN A 35 5.707 11.535 -2.891 1.00 0.33 O ATOM 540 CB ASN A 35 3.057 10.395 -4.547 1.00 0.29 C ATOM 541 CG ASN A 35 3.572 11.584 -5.359 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.061 12.680 -5.240 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.568 11.417 -6.183 1.00 1.23 N ATOM 0 H ASN A 35 2.691 8.461 -3.042 1.00 0.20 H new ATOM 0 HA ASN A 35 5.016 9.532 -4.279 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.700 9.612 -5.216 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.209 10.700 -3.933 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.918 12.206 -6.727 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.998 10.498 -6.284 1.00 1.23 H new ATOM 550 N ASP A 36 3.885 11.252 -1.696 1.00 0.26 N ATOM 551 CA ASP A 36 4.288 12.318 -0.736 1.00 0.30 C ATOM 552 C ASP A 36 5.576 11.913 -0.022 1.00 0.32 C ATOM 553 O ASP A 36 6.313 12.746 0.466 1.00 0.45 O ATOM 554 CB ASP A 36 3.177 12.520 0.296 1.00 0.38 C ATOM 555 CG ASP A 36 1.970 13.175 -0.376 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.156 13.783 -1.418 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.881 13.058 0.161 1.00 1.19 O ATOM 0 H ASP A 36 2.993 10.800 -1.492 1.00 0.26 H new ATOM 0 HA ASP A 36 4.456 13.247 -1.281 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.890 11.562 0.729 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.535 13.145 1.114 1.00 0.38 H new ATOM 562 N ASN A 37 5.853 10.638 0.053 1.00 0.33 N ATOM 563 CA ASN A 37 7.091 10.174 0.747 1.00 0.40 C ATOM 564 C ASN A 37 8.200 9.946 -0.282 1.00 0.42 C ATOM 565 O ASN A 37 9.263 9.453 0.041 1.00 0.59 O ATOM 566 CB ASN A 37 6.798 8.864 1.476 1.00 0.43 C ATOM 567 CG ASN A 37 5.804 9.124 2.609 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.380 8.207 3.284 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.407 10.345 2.845 1.00 0.59 N ATOM 0 H ASN A 37 5.273 9.895 -0.338 1.00 0.33 H new ATOM 0 HA ASN A 37 7.412 10.930 1.464 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.389 8.131 0.780 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.721 8.444 1.876 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.741 10.529 3.596 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.763 11.115 2.279 1.00 0.59 H new ATOM 576 N GLY A 38 7.973 10.315 -1.514 1.00 0.32 N ATOM 577 CA GLY A 38 9.029 10.132 -2.548 1.00 0.38 C ATOM 578 C GLY A 38 9.238 8.644 -2.830 1.00 0.39 C ATOM 579 O GLY A 38 10.332 8.219 -3.148 1.00 0.72 O ATOM 0 H GLY A 38 7.105 10.734 -1.847 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.743 10.647 -3.465 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.963 10.580 -2.208 1.00 0.38 H new ATOM 583 N VAL A 39 8.204 7.844 -2.720 1.00 0.24 N ATOM 584 CA VAL A 39 8.338 6.376 -2.983 1.00 0.22 C ATOM 585 C VAL A 39 7.639 6.026 -4.299 1.00 0.25 C ATOM 586 O VAL A 39 6.475 6.318 -4.493 1.00 0.40 O ATOM 587 CB VAL A 39 7.677 5.599 -1.838 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.626 4.107 -2.184 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.494 5.795 -0.559 1.00 0.32 C ATOM 0 H VAL A 39 7.266 8.148 -2.457 1.00 0.24 H new ATOM 0 HA VAL A 39 9.393 6.111 -3.051 1.00 0.22 H new ATOM 0 HB VAL A 39 6.662 5.968 -1.689 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.155 3.560 -1.367 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.047 3.965 -3.097 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.639 3.734 -2.335 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.028 5.244 0.258 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.507 5.425 -0.714 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.529 6.855 -0.309 1.00 0.32 H new ATOM 599 N ASP A 40 8.339 5.391 -5.202 1.00 0.27 N ATOM 600 CA ASP A 40 7.733 5.000 -6.510 1.00 0.29 C ATOM 601 C ASP A 40 8.253 3.612 -6.883 1.00 0.26 C ATOM 602 O ASP A 40 9.379 3.267 -6.589 1.00 0.36 O ATOM 603 CB ASP A 40 8.138 6.009 -7.586 1.00 0.39 C ATOM 604 CG ASP A 40 7.360 5.727 -8.873 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.846 4.629 -9.004 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.293 6.614 -9.708 1.00 1.33 O ATOM 0 H ASP A 40 9.317 5.123 -5.088 1.00 0.27 H new ATOM 0 HA ASP A 40 6.646 4.986 -6.433 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.936 7.023 -7.242 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.209 5.944 -7.775 1.00 0.39 H new ATOM 611 N GLY A 41 7.455 2.813 -7.535 1.00 0.20 N ATOM 612 CA GLY A 41 7.939 1.457 -7.918 1.00 0.22 C ATOM 613 C GLY A 41 6.798 0.644 -8.527 1.00 0.18 C ATOM 614 O GLY A 41 5.858 1.184 -9.077 1.00 0.26 O ATOM 0 H GLY A 41 6.500 3.036 -7.816 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.757 1.543 -8.634 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.335 0.943 -7.042 1.00 0.22 H new ATOM 618 N GLU A 42 6.868 -0.657 -8.418 1.00 0.13 N ATOM 619 CA GLU A 42 5.784 -1.516 -8.971 1.00 0.15 C ATOM 620 C GLU A 42 4.741 -1.738 -7.881 1.00 0.14 C ATOM 621 O GLU A 42 5.069 -2.021 -6.746 1.00 0.18 O ATOM 622 CB GLU A 42 6.359 -2.867 -9.392 1.00 0.21 C ATOM 623 CG GLU A 42 7.247 -2.688 -10.623 1.00 0.31 C ATOM 624 CD GLU A 42 7.818 -4.045 -11.039 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.667 -4.987 -10.280 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.400 -4.118 -12.109 1.00 2.07 O ATOM 0 H GLU A 42 7.632 -1.161 -7.968 1.00 0.13 H new ATOM 0 HA GLU A 42 5.335 -1.031 -9.838 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.937 -3.298 -8.574 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.551 -3.564 -9.613 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.670 -2.257 -11.442 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.057 -1.992 -10.403 1.00 0.31 H new ATOM 633 N TRP A 43 3.486 -1.603 -8.211 1.00 0.13 N ATOM 634 CA TRP A 43 2.409 -1.792 -7.195 1.00 0.11 C ATOM 635 C TRP A 43 1.768 -3.167 -7.353 1.00 0.11 C ATOM 636 O TRP A 43 1.462 -3.599 -8.447 1.00 0.13 O ATOM 637 CB TRP A 43 1.346 -0.716 -7.402 1.00 0.12 C ATOM 638 CG TRP A 43 1.888 0.597 -6.947 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.645 1.432 -7.693 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.733 1.229 -5.650 1.00 0.12 C ATOM 641 NE1 TRP A 43 2.960 2.545 -6.931 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.419 2.463 -5.662 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.065 0.850 -4.476 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.442 3.294 -4.541 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.085 1.679 -3.347 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.772 2.900 -3.378 1.00 0.12 C ATOM 0 H TRP A 43 3.157 -1.368 -9.147 1.00 0.13 H new ATOM 0 HA TRP A 43 2.838 -1.716 -6.196 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.064 -0.663 -8.454 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.444 -0.965 -6.843 1.00 0.12 H new ATOM 0 HD1 TRP A 43 2.953 1.260 -8.714 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.522 3.328 -7.265 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.531 -0.088 -4.442 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.973 4.234 -4.571 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.568 1.376 -2.448 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.784 3.536 -2.505 1.00 0.12 H new ATOM 657 N THR A 44 1.545 -3.849 -6.259 1.00 0.10 N ATOM 658 CA THR A 44 0.900 -5.197 -6.315 1.00 0.10 C ATOM 659 C THR A 44 -0.171 -5.263 -5.226 1.00 0.11 C ATOM 660 O THR A 44 -0.053 -4.627 -4.197 1.00 0.22 O ATOM 661 CB THR A 44 1.951 -6.281 -6.065 1.00 0.12 C ATOM 662 OG1 THR A 44 2.458 -6.151 -4.744 1.00 0.22 O ATOM 663 CG2 THR A 44 3.093 -6.129 -7.069 1.00 0.22 C ATOM 0 H THR A 44 1.784 -3.527 -5.321 1.00 0.10 H new ATOM 0 HA THR A 44 0.452 -5.358 -7.295 1.00 0.10 H new ATOM 0 HB THR A 44 1.495 -7.264 -6.184 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.762 -5.231 -4.599 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.841 -6.902 -6.890 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.703 -6.230 -8.082 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.551 -5.147 -6.953 1.00 0.22 H new ATOM 671 N TYR A 45 -1.224 -6.011 -5.449 1.00 0.09 N ATOM 672 CA TYR A 45 -2.320 -6.101 -4.432 1.00 0.09 C ATOM 673 C TYR A 45 -2.752 -7.558 -4.252 1.00 0.10 C ATOM 674 O TYR A 45 -2.930 -8.291 -5.205 1.00 0.10 O ATOM 675 CB TYR A 45 -3.515 -5.263 -4.908 1.00 0.10 C ATOM 676 CG TYR A 45 -4.713 -5.531 -4.025 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.785 -4.956 -2.751 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.746 -6.363 -4.477 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.889 -5.211 -1.930 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.850 -6.618 -3.655 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.921 -6.041 -2.381 1.00 0.11 C ATOM 682 OH TYR A 45 -8.009 -6.292 -1.570 1.00 0.12 O ATOM 0 H TYR A 45 -1.373 -6.564 -6.293 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.959 -5.721 -3.476 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.262 -4.203 -4.881 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.753 -5.507 -5.943 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.989 -4.316 -2.402 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.690 -6.808 -5.460 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.945 -4.767 -0.947 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.646 -7.259 -4.003 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.634 -6.887 -2.035 1.00 0.12 H new ATOM 692 N ASP A 46 -2.937 -7.967 -3.021 1.00 0.10 N ATOM 693 CA ASP A 46 -3.378 -9.368 -2.728 1.00 0.12 C ATOM 694 C ASP A 46 -4.793 -9.325 -2.145 1.00 0.13 C ATOM 695 O ASP A 46 -5.004 -8.874 -1.037 1.00 0.19 O ATOM 696 CB ASP A 46 -2.424 -9.994 -1.709 1.00 0.13 C ATOM 697 CG ASP A 46 -2.754 -11.478 -1.541 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.869 -11.856 -1.862 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.885 -12.211 -1.099 1.00 0.21 O ATOM 0 H ASP A 46 -2.800 -7.383 -2.196 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.371 -9.963 -3.641 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.393 -9.876 -2.041 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.511 -9.481 -0.751 1.00 0.13 H new ATOM 704 N ASP A 47 -5.765 -9.781 -2.887 1.00 0.17 N ATOM 705 CA ASP A 47 -7.172 -9.765 -2.391 1.00 0.20 C ATOM 706 C ASP A 47 -7.328 -10.705 -1.193 1.00 0.22 C ATOM 707 O ASP A 47 -8.139 -10.478 -0.318 1.00 0.31 O ATOM 708 CB ASP A 47 -8.109 -10.218 -3.513 1.00 0.26 C ATOM 709 CG ASP A 47 -9.561 -9.990 -3.088 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.798 -9.873 -1.896 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.411 -9.937 -3.961 1.00 1.16 O ATOM 0 H ASP A 47 -5.644 -10.167 -3.823 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.424 -8.751 -2.079 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.895 -9.663 -4.426 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.945 -11.273 -3.735 1.00 0.26 H new ATOM 716 N ALA A 48 -6.571 -11.766 -1.152 1.00 0.21 N ATOM 717 CA ALA A 48 -6.691 -12.725 -0.017 1.00 0.23 C ATOM 718 C ALA A 48 -6.278 -12.053 1.294 1.00 0.22 C ATOM 719 O ALA A 48 -6.880 -12.272 2.328 1.00 0.30 O ATOM 720 CB ALA A 48 -5.780 -13.929 -0.270 1.00 0.29 C ATOM 0 H ALA A 48 -5.874 -12.011 -1.855 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.729 -13.050 0.060 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.867 -14.631 0.559 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.077 -14.422 -1.196 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.747 -13.592 -0.354 1.00 0.29 H new ATOM 726 N THR A 49 -5.245 -11.251 1.265 1.00 0.19 N ATOM 727 CA THR A 49 -4.769 -10.574 2.515 1.00 0.21 C ATOM 728 C THR A 49 -5.131 -9.086 2.492 1.00 0.18 C ATOM 729 O THR A 49 -4.823 -8.359 3.415 1.00 0.20 O ATOM 730 CB THR A 49 -3.248 -10.716 2.606 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.645 -10.014 1.529 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.865 -12.195 2.528 1.00 0.42 C ATOM 0 H THR A 49 -4.706 -11.033 0.427 1.00 0.19 H new ATOM 0 HA THR A 49 -5.249 -11.040 3.376 1.00 0.21 H new ATOM 0 HB THR A 49 -2.901 -10.302 3.553 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.671 -10.102 1.586 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.781 -12.294 2.593 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.329 -12.735 3.353 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.211 -12.611 1.582 1.00 0.42 H new ATOM 740 N LYS A 50 -5.769 -8.613 1.452 1.00 0.15 N ATOM 741 CA LYS A 50 -6.119 -7.161 1.406 1.00 0.14 C ATOM 742 C LYS A 50 -4.862 -6.352 1.729 1.00 0.13 C ATOM 743 O LYS A 50 -4.900 -5.390 2.471 1.00 0.16 O ATOM 744 CB LYS A 50 -7.206 -6.848 2.438 1.00 0.18 C ATOM 745 CG LYS A 50 -8.533 -7.477 1.997 1.00 0.29 C ATOM 746 CD LYS A 50 -9.666 -7.041 2.939 1.00 0.81 C ATOM 747 CE LYS A 50 -9.637 -7.876 4.224 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.799 -7.503 5.081 1.00 2.16 N ATOM 0 H LYS A 50 -6.060 -9.161 0.642 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.493 -6.903 0.415 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.916 -7.235 3.415 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.321 -5.769 2.544 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.764 -7.177 0.975 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.447 -8.564 1.998 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.561 -5.984 3.181 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.628 -7.160 2.441 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.675 -8.938 3.982 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -8.704 -7.705 4.762 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.782 -8.068 5.954 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.743 -6.493 5.321 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.684 -7.688 4.566 1.00 2.16 H new ATOM 762 N THR A 51 -3.745 -6.769 1.193 1.00 0.11 N ATOM 763 CA THR A 51 -2.449 -6.074 1.476 1.00 0.11 C ATOM 764 C THR A 51 -1.835 -5.546 0.182 1.00 0.09 C ATOM 765 O THR A 51 -1.689 -6.257 -0.792 1.00 0.09 O ATOM 766 CB THR A 51 -1.481 -7.072 2.119 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.043 -7.557 3.331 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.146 -6.385 2.411 1.00 0.23 C ATOM 0 H THR A 51 -3.672 -7.569 0.565 1.00 0.11 H new ATOM 0 HA THR A 51 -2.633 -5.236 2.148 1.00 0.11 H new ATOM 0 HB THR A 51 -1.312 -7.904 1.435 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.994 -7.751 3.196 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.539 -7.099 2.868 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.284 -6.015 1.480 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.308 -5.550 3.093 1.00 0.23 H new ATOM 776 N PHE A 52 -1.439 -4.301 0.187 1.00 0.07 N ATOM 777 CA PHE A 52 -0.789 -3.701 -1.014 1.00 0.07 C ATOM 778 C PHE A 52 0.717 -3.718 -0.770 1.00 0.07 C ATOM 779 O PHE A 52 1.163 -3.444 0.323 1.00 0.09 O ATOM 780 CB PHE A 52 -1.231 -2.238 -1.163 1.00 0.07 C ATOM 781 CG PHE A 52 -2.629 -2.147 -1.726 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.731 -2.114 -0.864 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.818 -2.067 -3.110 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.024 -2.005 -1.387 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.109 -1.951 -3.634 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.214 -1.920 -2.773 1.00 0.09 C ATOM 0 H PHE A 52 -1.539 -3.668 0.980 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.061 -4.258 -1.911 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.194 -1.743 -0.193 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.537 -1.710 -1.817 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.583 -2.173 0.204 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.966 -2.095 -3.774 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.875 -1.986 -0.723 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.255 -1.885 -4.702 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.212 -1.831 -3.177 1.00 0.09 H new ATOM 796 N THR A 53 1.516 -4.019 -1.760 1.00 0.07 N ATOM 797 CA THR A 53 2.997 -4.026 -1.559 1.00 0.08 C ATOM 798 C THR A 53 3.629 -3.213 -2.681 1.00 0.09 C ATOM 799 O THR A 53 3.324 -3.399 -3.842 1.00 0.13 O ATOM 800 CB THR A 53 3.521 -5.463 -1.605 1.00 0.10 C ATOM 801 OG1 THR A 53 2.903 -6.223 -0.578 1.00 0.14 O ATOM 802 CG2 THR A 53 5.037 -5.458 -1.396 1.00 0.12 C ATOM 0 H THR A 53 1.207 -4.261 -2.701 1.00 0.07 H new ATOM 0 HA THR A 53 3.248 -3.595 -0.590 1.00 0.08 H new ATOM 0 HB THR A 53 3.289 -5.906 -2.574 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.236 -7.144 -0.607 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.412 -6.481 -1.428 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.511 -4.873 -2.184 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.269 -5.017 -0.427 1.00 0.12 H new ATOM 810 N VAL A 54 4.511 -2.316 -2.336 1.00 0.09 N ATOM 811 CA VAL A 54 5.188 -1.475 -3.370 1.00 0.10 C ATOM 812 C VAL A 54 6.698 -1.688 -3.240 1.00 0.11 C ATOM 813 O VAL A 54 7.252 -1.594 -2.161 1.00 0.11 O ATOM 814 CB VAL A 54 4.823 0.000 -3.136 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.561 0.545 -1.909 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.196 0.823 -4.371 1.00 0.12 C ATOM 0 H VAL A 54 4.796 -2.126 -1.375 1.00 0.09 H new ATOM 0 HA VAL A 54 4.868 -1.754 -4.374 1.00 0.10 H new ATOM 0 HB VAL A 54 3.750 0.073 -2.959 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.292 1.590 -1.757 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.280 -0.034 -1.029 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.637 0.467 -2.067 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.937 1.868 -4.204 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.267 0.740 -4.554 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.650 0.448 -5.237 1.00 0.12 H new ATOM 826 N THR A 55 7.364 -1.992 -4.328 1.00 0.12 N ATOM 827 CA THR A 55 8.843 -2.236 -4.274 1.00 0.14 C ATOM 828 C THR A 55 9.570 -1.237 -5.172 1.00 0.14 C ATOM 829 O THR A 55 9.244 -1.073 -6.330 1.00 0.18 O ATOM 830 CB THR A 55 9.130 -3.656 -4.772 1.00 0.18 C ATOM 831 OG1 THR A 55 8.456 -4.592 -3.944 1.00 0.29 O ATOM 832 CG2 THR A 55 10.634 -3.921 -4.723 1.00 0.21 C ATOM 0 H THR A 55 6.947 -2.082 -5.254 1.00 0.12 H new ATOM 0 HA THR A 55 9.192 -2.117 -3.248 1.00 0.14 H new ATOM 0 HB THR A 55 8.778 -3.759 -5.799 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.637 -5.501 -4.263 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.837 -4.932 -5.077 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.151 -3.203 -5.359 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.988 -3.818 -3.697 1.00 0.21 H new ATOM 840 N GLU A 56 10.550 -0.560 -4.637 1.00 0.13 N ATOM 841 CA GLU A 56 11.301 0.446 -5.441 1.00 0.15 C ATOM 842 C GLU A 56 12.378 -0.259 -6.271 1.00 0.18 C ATOM 843 O GLU A 56 12.159 -1.400 -6.643 1.00 1.12 O ATOM 844 CB GLU A 56 11.969 1.438 -4.488 1.00 0.18 C ATOM 845 CG GLU A 56 10.898 2.259 -3.766 1.00 0.22 C ATOM 846 CD GLU A 56 11.572 3.250 -2.815 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.770 3.128 -2.617 1.00 1.95 O ATOM 848 OE2 GLU A 56 10.880 4.110 -2.298 1.00 1.84 O ATOM 849 OXT GLU A 56 13.402 0.356 -6.520 1.00 1.10 O ATOM 0 H GLU A 56 10.864 -0.661 -3.672 1.00 0.13 H new ATOM 0 HA GLU A 56 10.617 0.969 -6.109 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.582 0.904 -3.762 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.635 2.099 -5.043 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.284 2.794 -4.491 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.232 1.599 -3.209 1.00 0.22 H new