USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 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= -0.685 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.731 USER MOD Set 2.1: A 3 TYR OH : rot 130:sc= -0.596 USER MOD Set 2.2: A 50 LYS NZ :NH3+ 148:sc= -0.168 (180deg=-1.16) USER MOD Single : A 2 THR OG1 : rot -45:sc= 1.05 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= 0.906 (180deg=-0.242) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.291 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 22:sc= -2.94! USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= 0.923 (180deg=-0.461) USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= 0.0122 (180deg=-0.798) USER MOD Single : A 32 GLN : amide:sc= -0.568 K(o=-0.57,f=-2.1!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -1.41 F(o=-2!,f=-1.4) USER MOD Single : A 37 ASN : amide:sc= -1.97! C(o=-2!,f=-4.3!) USER MOD Single : A 44 THR OG1 : rot -47:sc= 0.121 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.207 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.315 -2.901 5.949 1.00 0.23 N ATOM 21 CA THR A 2 -8.962 -2.384 6.307 1.00 0.19 C ATOM 22 C THR A 2 -7.929 -2.958 5.340 1.00 0.15 C ATOM 23 O THR A 2 -7.888 -4.147 5.093 1.00 0.20 O ATOM 24 CB THR A 2 -8.612 -2.818 7.732 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.669 -2.455 8.609 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.321 -2.126 8.173 1.00 0.23 C ATOM 0 HA THR A 2 -8.960 -1.296 6.244 1.00 0.19 H new ATOM 0 HB THR A 2 -8.472 -3.899 7.760 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.955 -1.538 8.415 1.00 0.31 H new ATOM 0 HG21 THR A 2 -7.071 -2.435 9.188 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.511 -2.404 7.499 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.460 -1.045 8.146 1.00 0.23 H new ATOM 34 N TYR A 3 -7.088 -2.115 4.803 1.00 0.10 N ATOM 35 CA TYR A 3 -6.031 -2.583 3.852 1.00 0.08 C ATOM 36 C TYR A 3 -4.663 -2.282 4.466 1.00 0.09 C ATOM 37 O TYR A 3 -4.491 -1.300 5.162 1.00 0.18 O ATOM 38 CB TYR A 3 -6.191 -1.847 2.523 1.00 0.08 C ATOM 39 CG TYR A 3 -7.492 -2.274 1.885 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.563 -3.479 1.176 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.631 -1.470 2.015 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.772 -3.879 0.595 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.840 -1.871 1.436 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.911 -3.075 0.726 1.00 0.15 C ATOM 45 OH TYR A 3 -11.105 -3.472 0.158 1.00 0.19 O ATOM 0 H TYR A 3 -7.086 -1.111 4.983 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.121 -3.654 3.672 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.186 -0.769 2.685 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.354 -2.074 1.863 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.685 -4.100 1.077 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.576 -0.540 2.562 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.826 -4.807 0.046 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.719 -1.251 1.537 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.820 -3.414 0.826 1.00 0.19 H new ATOM 55 N LYS A 4 -3.693 -3.130 4.233 1.00 0.10 N ATOM 56 CA LYS A 4 -2.328 -2.923 4.814 1.00 0.10 C ATOM 57 C LYS A 4 -1.331 -2.634 3.693 1.00 0.10 C ATOM 58 O LYS A 4 -1.442 -3.160 2.603 1.00 0.11 O ATOM 59 CB LYS A 4 -1.913 -4.200 5.550 1.00 0.12 C ATOM 60 CG LYS A 4 -0.634 -3.948 6.350 1.00 0.23 C ATOM 61 CD LYS A 4 -0.357 -5.159 7.243 1.00 0.45 C ATOM 62 CE LYS A 4 0.984 -4.983 7.957 1.00 1.22 C ATOM 63 NZ LYS A 4 1.042 -5.909 9.124 1.00 1.98 N ATOM 0 H LYS A 4 -3.789 -3.967 3.658 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.341 -2.080 5.504 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.712 -4.521 6.218 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.752 -5.006 4.835 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.205 -3.779 5.675 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.741 -3.049 6.957 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -1.157 -5.273 7.975 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.343 -6.069 6.643 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.805 -5.191 7.271 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.100 -3.952 8.290 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 1.952 -5.794 9.614 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.266 -5.690 9.780 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.949 -6.891 8.793 1.00 1.98 H new ATOM 77 N LEU A 5 -0.356 -1.795 3.955 1.00 0.11 N ATOM 78 CA LEU A 5 0.668 -1.451 2.916 1.00 0.11 C ATOM 79 C LEU A 5 2.060 -1.806 3.432 1.00 0.11 C ATOM 80 O LEU A 5 2.466 -1.382 4.497 1.00 0.12 O ATOM 81 CB LEU A 5 0.601 0.056 2.625 1.00 0.11 C ATOM 82 CG LEU A 5 1.746 0.492 1.691 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.617 -0.217 0.336 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.672 2.009 1.483 1.00 0.13 C ATOM 0 H LEU A 5 -0.225 -1.329 4.853 1.00 0.11 H new ATOM 0 HA LEU A 5 0.467 -2.013 2.004 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.358 0.299 2.168 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.658 0.613 3.560 1.00 0.11 H new ATOM 0 HG LEU A 5 2.702 0.225 2.141 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.430 0.097 -0.318 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.666 -1.296 0.484 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.663 0.043 -0.122 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.479 2.326 0.823 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.713 2.268 1.034 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.771 2.513 2.444 1.00 0.13 H new ATOM 96 N ILE A 6 2.809 -2.556 2.668 1.00 0.11 N ATOM 97 CA ILE A 6 4.196 -2.919 3.081 1.00 0.13 C ATOM 98 C ILE A 6 5.139 -2.043 2.261 1.00 0.10 C ATOM 99 O ILE A 6 5.107 -2.064 1.045 1.00 0.10 O ATOM 100 CB ILE A 6 4.466 -4.395 2.745 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.327 -5.305 3.269 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.800 -4.825 3.359 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.191 -5.261 4.802 1.00 0.33 C ATOM 0 H ILE A 6 2.516 -2.936 1.768 1.00 0.11 H new ATOM 0 HA ILE A 6 4.337 -2.771 4.152 1.00 0.13 H new ATOM 0 HB ILE A 6 4.510 -4.499 1.661 1.00 0.16 H new ATOM 0 HG12 ILE A 6 2.384 -4.998 2.816 1.00 0.30 H new ATOM 0 HG13 ILE A 6 3.513 -6.332 2.954 1.00 0.30 H new ATOM 0 HG21 ILE A 6 5.990 -5.871 3.120 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.603 -4.209 2.954 1.00 0.36 H new ATOM 0 HG23 ILE A 6 5.759 -4.702 4.441 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.378 -5.917 5.114 1.00 0.33 H new ATOM 0 HD12 ILE A 6 4.122 -5.594 5.260 1.00 0.33 H new ATOM 0 HD13 ILE A 6 2.976 -4.241 5.119 1.00 0.33 H new ATOM 115 N LEU A 7 5.970 -1.261 2.898 1.00 0.11 N ATOM 116 CA LEU A 7 6.898 -0.370 2.140 1.00 0.12 C ATOM 117 C LEU A 7 8.285 -1.002 2.091 1.00 0.11 C ATOM 118 O LEU A 7 8.971 -1.086 3.090 1.00 0.14 O ATOM 119 CB LEU A 7 6.990 0.976 2.865 1.00 0.16 C ATOM 120 CG LEU A 7 5.661 1.739 2.735 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.630 2.875 3.763 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.512 2.327 1.318 1.00 0.25 C ATOM 0 H LEU A 7 6.047 -1.201 3.913 1.00 0.11 H new ATOM 0 HA LEU A 7 6.526 -0.229 1.125 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.225 0.816 3.917 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.802 1.570 2.444 1.00 0.16 H new ATOM 0 HG LEU A 7 4.837 1.048 2.916 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.690 3.419 3.675 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.717 2.460 4.767 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.462 3.555 3.579 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.566 2.863 1.244 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.335 3.014 1.121 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.530 1.520 0.586 1.00 0.25 H new ATOM 134 N ASN A 8 8.714 -1.427 0.930 1.00 0.10 N ATOM 135 CA ASN A 8 10.070 -2.033 0.785 1.00 0.11 C ATOM 136 C ASN A 8 10.897 -1.104 -0.101 1.00 0.12 C ATOM 137 O ASN A 8 11.235 -1.435 -1.219 1.00 0.14 O ATOM 138 CB ASN A 8 9.939 -3.399 0.107 1.00 0.12 C ATOM 139 CG ASN A 8 9.117 -4.334 0.995 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.195 -4.268 2.206 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.321 -5.208 0.440 1.00 0.17 N ATOM 0 H ASN A 8 8.174 -1.379 0.066 1.00 0.10 H new ATOM 0 HA ASN A 8 10.545 -2.161 1.757 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.459 -3.289 -0.866 1.00 0.12 H new ATOM 0 HB3 ASN A 8 10.927 -3.825 -0.071 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.766 -5.834 1.023 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.255 -5.264 -0.576 1.00 0.17 H new ATOM 148 N GLY A 9 11.233 0.055 0.392 1.00 0.14 N ATOM 149 CA GLY A 9 12.047 1.003 -0.417 1.00 0.18 C ATOM 150 C GLY A 9 13.513 0.590 -0.355 1.00 0.20 C ATOM 151 O GLY A 9 13.919 -0.157 0.512 1.00 0.24 O ATOM 0 H GLY A 9 10.978 0.387 1.322 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.702 1.006 -1.451 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.927 2.018 -0.038 1.00 0.18 H new ATOM 155 N LYS A 10 14.323 1.094 -1.240 1.00 0.24 N ATOM 156 CA LYS A 10 15.768 0.753 -1.189 1.00 0.30 C ATOM 157 C LYS A 10 16.341 1.368 0.086 1.00 0.34 C ATOM 158 O LYS A 10 17.180 0.796 0.752 1.00 0.52 O ATOM 159 CB LYS A 10 16.480 1.331 -2.413 1.00 0.38 C ATOM 160 CG LYS A 10 16.025 0.579 -3.663 1.00 1.13 C ATOM 161 CD LYS A 10 16.732 1.151 -4.891 1.00 1.51 C ATOM 162 CE LYS A 10 16.274 0.396 -6.140 1.00 2.19 C ATOM 163 NZ LYS A 10 17.184 0.713 -7.275 1.00 2.71 N ATOM 0 H LYS A 10 14.048 1.725 -1.993 1.00 0.24 H new ATOM 0 HA LYS A 10 15.909 -0.328 -1.189 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.255 2.393 -2.511 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.560 1.244 -2.295 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.250 -0.483 -3.563 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.945 0.666 -3.779 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.507 2.213 -4.992 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.812 1.064 -4.776 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.274 -0.677 -5.949 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.251 0.675 -6.392 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.872 0.199 -8.124 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.163 1.736 -7.462 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 18.154 0.425 -7.033 1.00 2.71 H new ATOM 177 N THR A 11 15.871 2.546 0.421 1.00 0.41 N ATOM 178 CA THR A 11 16.351 3.247 1.654 1.00 0.53 C ATOM 179 C THR A 11 15.194 3.383 2.651 1.00 0.44 C ATOM 180 O THR A 11 15.402 3.537 3.837 1.00 0.49 O ATOM 181 CB THR A 11 16.854 4.641 1.270 1.00 0.71 C ATOM 182 OG1 THR A 11 15.758 5.431 0.828 1.00 0.78 O ATOM 183 CG2 THR A 11 17.886 4.523 0.148 1.00 0.92 C ATOM 0 H THR A 11 15.168 3.057 -0.113 1.00 0.41 H new ATOM 0 HA THR A 11 17.157 2.674 2.112 1.00 0.53 H new ATOM 0 HB THR A 11 17.317 5.113 2.137 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.077 6.325 0.583 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.243 5.516 -0.124 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.725 3.916 0.488 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.426 4.052 -0.721 1.00 0.92 H new ATOM 191 N LEU A 12 13.973 3.326 2.174 1.00 0.33 N ATOM 192 CA LEU A 12 12.790 3.452 3.089 1.00 0.30 C ATOM 193 C LEU A 12 12.191 2.068 3.345 1.00 0.30 C ATOM 194 O LEU A 12 11.887 1.339 2.423 1.00 0.60 O ATOM 195 CB LEU A 12 11.732 4.343 2.426 1.00 0.35 C ATOM 196 CG LEU A 12 10.583 4.639 3.412 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.021 5.680 4.457 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.377 5.175 2.633 1.00 0.55 C ATOM 0 H LEU A 12 13.743 3.197 1.189 1.00 0.33 H new ATOM 0 HA LEU A 12 13.107 3.893 4.034 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.188 5.277 2.098 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.339 3.851 1.537 1.00 0.35 H new ATOM 0 HG LEU A 12 10.315 3.718 3.929 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.197 5.875 5.143 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.876 5.298 5.015 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.301 6.605 3.954 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.562 5.386 3.325 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.658 6.091 2.113 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.053 4.430 1.907 1.00 0.55 H new ATOM 210 N LYS A 13 12.001 1.701 4.589 1.00 0.20 N ATOM 211 CA LYS A 13 11.401 0.367 4.903 1.00 0.18 C ATOM 212 C LYS A 13 10.422 0.510 6.071 1.00 0.21 C ATOM 213 O LYS A 13 10.748 1.047 7.110 1.00 0.29 O ATOM 214 CB LYS A 13 12.512 -0.614 5.274 1.00 0.20 C ATOM 215 CG LYS A 13 13.333 -0.937 4.024 1.00 0.28 C ATOM 216 CD LYS A 13 14.451 -1.919 4.382 1.00 0.81 C ATOM 217 CE LYS A 13 15.275 -2.242 3.130 1.00 1.32 C ATOM 218 NZ LYS A 13 15.507 -0.997 2.344 1.00 2.02 N ATOM 0 H LYS A 13 12.236 2.270 5.402 1.00 0.20 H new ATOM 0 HA LYS A 13 10.866 -0.009 4.031 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.153 -0.183 6.044 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.085 -1.527 5.689 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.690 -1.367 3.256 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.758 -0.023 3.609 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.093 -1.490 5.151 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.026 -2.834 4.796 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.229 -2.686 3.416 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.752 -2.977 2.518 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.318 -1.134 1.708 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.660 -0.778 1.782 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.705 -0.209 2.993 1.00 2.02 H new ATOM 232 N GLY A 14 9.224 0.032 5.902 1.00 0.19 N ATOM 233 CA GLY A 14 8.234 0.146 7.012 1.00 0.24 C ATOM 234 C GLY A 14 6.878 -0.417 6.591 1.00 0.20 C ATOM 235 O GLY A 14 6.723 -0.970 5.520 1.00 0.19 O ATOM 0 H GLY A 14 8.887 -0.428 5.056 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.599 -0.391 7.887 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.125 1.191 7.302 1.00 0.24 H new ATOM 239 N GLU A 15 5.893 -0.271 7.438 1.00 0.19 N ATOM 240 CA GLU A 15 4.529 -0.782 7.117 1.00 0.18 C ATOM 241 C GLU A 15 3.486 0.133 7.769 1.00 0.18 C ATOM 242 O GLU A 15 3.758 0.808 8.742 1.00 0.24 O ATOM 243 CB GLU A 15 4.381 -2.210 7.655 1.00 0.23 C ATOM 244 CG GLU A 15 4.548 -2.215 9.178 1.00 0.43 C ATOM 245 CD GLU A 15 4.468 -3.653 9.692 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.991 -4.500 8.955 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.888 -3.884 10.815 1.00 1.68 O ATOM 0 H GLU A 15 5.977 0.185 8.347 1.00 0.19 H new ATOM 0 HA GLU A 15 4.379 -0.791 6.037 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.403 -2.609 7.387 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.127 -2.859 7.197 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.506 -1.772 9.452 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.771 -1.607 9.642 1.00 0.43 H new ATOM 254 N THR A 16 2.297 0.160 7.235 1.00 0.16 N ATOM 255 CA THR A 16 1.234 1.034 7.817 1.00 0.17 C ATOM 256 C THR A 16 -0.143 0.454 7.491 1.00 0.16 C ATOM 257 O THR A 16 -0.268 -0.459 6.698 1.00 0.25 O ATOM 258 CB THR A 16 1.354 2.442 7.229 1.00 0.18 C ATOM 259 OG1 THR A 16 0.304 3.258 7.732 1.00 0.34 O ATOM 260 CG2 THR A 16 1.264 2.370 5.705 1.00 0.30 C ATOM 0 H THR A 16 2.013 -0.384 6.421 1.00 0.16 H new ATOM 0 HA THR A 16 1.355 1.083 8.899 1.00 0.17 H new ATOM 0 HB THR A 16 2.314 2.873 7.513 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.382 4.160 7.357 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.350 3.373 5.288 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.072 1.747 5.322 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.306 1.938 5.417 1.00 0.30 H new ATOM 268 N THR A 17 -1.181 0.974 8.103 1.00 0.15 N ATOM 269 CA THR A 17 -2.564 0.463 7.845 1.00 0.14 C ATOM 270 C THR A 17 -3.515 1.645 7.648 1.00 0.15 C ATOM 271 O THR A 17 -3.245 2.750 8.074 1.00 0.21 O ATOM 272 CB THR A 17 -3.042 -0.356 9.050 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.031 0.464 10.210 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.125 -1.561 9.265 1.00 0.20 C ATOM 0 H THR A 17 -1.127 1.738 8.777 1.00 0.15 H new ATOM 0 HA THR A 17 -2.554 -0.162 6.952 1.00 0.14 H new ATOM 0 HB THR A 17 -4.055 -0.712 8.861 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.338 -0.057 10.982 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.474 -2.135 10.123 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.139 -2.192 8.376 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.108 -1.216 9.449 1.00 0.20 H new ATOM 282 N THR A 18 -4.625 1.415 7.008 1.00 0.13 N ATOM 283 CA THR A 18 -5.602 2.519 6.783 1.00 0.16 C ATOM 284 C THR A 18 -6.996 1.921 6.596 1.00 0.14 C ATOM 285 O THR A 18 -7.142 0.760 6.271 1.00 0.12 O ATOM 286 CB THR A 18 -5.199 3.314 5.529 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.931 4.532 5.494 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.502 2.504 4.257 1.00 0.18 C ATOM 0 H THR A 18 -4.900 0.509 6.629 1.00 0.13 H new ATOM 0 HA THR A 18 -5.607 3.190 7.642 1.00 0.16 H new ATOM 0 HB THR A 18 -4.129 3.519 5.569 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.677 5.044 4.698 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.211 3.082 3.380 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.941 1.569 4.279 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.569 2.286 4.210 1.00 0.18 H new ATOM 296 N GLU A 19 -8.026 2.706 6.794 1.00 0.17 N ATOM 297 CA GLU A 19 -9.421 2.194 6.627 1.00 0.19 C ATOM 298 C GLU A 19 -9.983 2.713 5.305 1.00 0.20 C ATOM 299 O GLU A 19 -9.857 3.878 4.981 1.00 0.28 O ATOM 300 CB GLU A 19 -10.290 2.705 7.784 1.00 0.27 C ATOM 301 CG GLU A 19 -11.720 2.165 7.650 1.00 1.13 C ATOM 302 CD GLU A 19 -11.706 0.636 7.731 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.776 0.102 8.311 1.00 2.22 O ATOM 304 OE2 GLU A 19 -12.624 0.027 7.206 1.00 2.16 O ATOM 0 H GLU A 19 -7.959 3.687 7.066 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.420 1.104 6.627 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.862 2.391 8.736 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.303 3.795 7.785 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.349 2.575 8.440 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.152 2.484 6.701 1.00 1.13 H new ATOM 311 N ALA A 20 -10.604 1.862 4.537 1.00 0.20 N ATOM 312 CA ALA A 20 -11.174 2.309 3.234 1.00 0.24 C ATOM 313 C ALA A 20 -12.433 1.485 2.928 1.00 0.28 C ATOM 314 O ALA A 20 -12.506 0.310 3.230 1.00 0.39 O ATOM 315 CB ALA A 20 -10.118 2.112 2.132 1.00 0.25 C ATOM 0 H ALA A 20 -10.742 0.875 4.755 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.446 3.364 3.279 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.526 2.436 1.175 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.232 2.702 2.367 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.847 1.058 2.072 1.00 0.25 H new ATOM 321 N VAL A 21 -13.426 2.099 2.343 1.00 0.27 N ATOM 322 CA VAL A 21 -14.682 1.357 2.034 1.00 0.33 C ATOM 323 C VAL A 21 -14.375 0.191 1.090 1.00 0.29 C ATOM 324 O VAL A 21 -15.051 -0.819 1.098 1.00 0.38 O ATOM 325 CB VAL A 21 -15.690 2.305 1.380 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.207 3.298 2.424 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.006 3.076 0.249 1.00 0.55 C ATOM 0 H VAL A 21 -13.422 3.081 2.066 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.106 0.964 2.958 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.522 1.727 0.979 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.925 3.974 1.959 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.692 2.754 3.234 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.372 3.874 2.823 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.724 3.751 -0.217 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.174 3.653 0.653 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.632 2.374 -0.496 1.00 0.55 H new ATOM 337 N ASP A 22 -13.364 0.321 0.276 1.00 0.23 N ATOM 338 CA ASP A 22 -13.027 -0.788 -0.665 1.00 0.24 C ATOM 339 C ASP A 22 -11.564 -0.681 -1.092 1.00 0.20 C ATOM 340 O ASP A 22 -10.865 0.251 -0.744 1.00 0.26 O ATOM 341 CB ASP A 22 -13.928 -0.704 -1.900 1.00 0.27 C ATOM 342 CG ASP A 22 -13.609 0.572 -2.681 1.00 0.40 C ATOM 343 OD1 ASP A 22 -13.022 1.469 -2.099 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.954 0.628 -3.850 1.00 1.16 O ATOM 0 H ASP A 22 -12.759 1.141 0.220 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.185 -1.743 -0.163 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.776 -1.578 -2.534 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.976 -0.706 -1.599 1.00 0.27 H new ATOM 349 N ALA A 23 -11.094 -1.642 -1.837 1.00 0.19 N ATOM 350 CA ALA A 23 -9.675 -1.621 -2.282 1.00 0.18 C ATOM 351 C ALA A 23 -9.454 -0.466 -3.262 1.00 0.19 C ATOM 352 O ALA A 23 -8.424 0.178 -3.246 1.00 0.26 O ATOM 353 CB ALA A 23 -9.340 -2.951 -2.966 1.00 0.23 C ATOM 0 H ALA A 23 -11.635 -2.445 -2.158 1.00 0.19 H new ATOM 0 HA ALA A 23 -9.026 -1.481 -1.418 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.301 -2.940 -3.294 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.490 -3.770 -2.262 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.991 -3.090 -3.829 1.00 0.23 H new ATOM 359 N ALA A 24 -10.400 -0.199 -4.123 1.00 0.22 N ATOM 360 CA ALA A 24 -10.221 0.910 -5.101 1.00 0.24 C ATOM 361 C ALA A 24 -9.831 2.188 -4.361 1.00 0.22 C ATOM 362 O ALA A 24 -9.031 2.965 -4.844 1.00 0.27 O ATOM 363 CB ALA A 24 -11.524 1.140 -5.867 1.00 0.29 C ATOM 0 H ALA A 24 -11.286 -0.700 -4.190 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.433 0.643 -5.805 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.388 1.952 -6.581 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.798 0.230 -6.401 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.317 1.402 -5.166 1.00 0.29 H new ATOM 369 N THR A 25 -10.363 2.418 -3.184 1.00 0.20 N ATOM 370 CA THR A 25 -10.001 3.634 -2.409 1.00 0.21 C ATOM 371 C THR A 25 -8.593 3.483 -1.840 1.00 0.17 C ATOM 372 O THR A 25 -7.845 4.436 -1.742 1.00 0.23 O ATOM 373 CB THR A 25 -11.012 3.844 -1.280 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.304 2.594 -0.672 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.296 4.451 -1.850 1.00 0.36 C ATOM 0 H THR A 25 -11.039 1.805 -2.728 1.00 0.20 H new ATOM 0 HA THR A 25 -10.021 4.503 -3.066 1.00 0.21 H new ATOM 0 HB THR A 25 -10.593 4.521 -0.536 1.00 0.25 H new ATOM 0 HG1 THR A 25 -10.572 1.966 -0.847 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.016 4.600 -1.046 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.069 5.410 -2.317 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.718 3.776 -2.594 1.00 0.36 H new ATOM 383 N ALA A 26 -8.219 2.288 -1.469 1.00 0.12 N ATOM 384 CA ALA A 26 -6.857 2.076 -0.914 1.00 0.12 C ATOM 385 C ALA A 26 -5.839 2.491 -1.972 1.00 0.13 C ATOM 386 O ALA A 26 -4.819 3.081 -1.677 1.00 0.18 O ATOM 387 CB ALA A 26 -6.684 0.599 -0.564 1.00 0.12 C ATOM 0 H ALA A 26 -8.800 1.451 -1.527 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.710 2.670 -0.012 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.686 0.436 -0.156 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.430 0.311 0.176 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.812 -0.005 -1.462 1.00 0.12 H new ATOM 393 N GLU A 27 -6.107 2.169 -3.196 1.00 0.13 N ATOM 394 CA GLU A 27 -5.136 2.535 -4.262 1.00 0.17 C ATOM 395 C GLU A 27 -4.912 4.049 -4.267 1.00 0.18 C ATOM 396 O GLU A 27 -3.794 4.517 -4.272 1.00 0.27 O ATOM 397 CB GLU A 27 -5.683 2.097 -5.621 1.00 0.21 C ATOM 398 CG GLU A 27 -5.657 0.570 -5.709 1.00 0.30 C ATOM 399 CD GLU A 27 -6.203 0.124 -7.065 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.733 0.963 -7.774 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.084 -1.051 -7.373 1.00 1.03 O ATOM 0 H GLU A 27 -6.943 1.675 -3.508 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.188 2.034 -4.069 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.702 2.463 -5.751 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.085 2.529 -6.423 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.638 0.206 -5.579 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.255 0.139 -4.906 1.00 0.30 H new ATOM 408 N LYS A 28 -5.958 4.824 -4.276 1.00 0.17 N ATOM 409 CA LYS A 28 -5.780 6.303 -4.297 1.00 0.21 C ATOM 410 C LYS A 28 -5.103 6.778 -3.007 1.00 0.19 C ATOM 411 O LYS A 28 -4.259 7.651 -3.025 1.00 0.23 O ATOM 412 CB LYS A 28 -7.149 6.968 -4.418 1.00 0.28 C ATOM 413 CG LYS A 28 -7.741 6.656 -5.796 1.00 1.25 C ATOM 414 CD LYS A 28 -9.091 7.369 -5.976 1.00 1.32 C ATOM 415 CE LYS A 28 -10.217 6.598 -5.271 1.00 1.98 C ATOM 416 NZ LYS A 28 -10.347 5.232 -5.854 1.00 2.67 N ATOM 0 H LYS A 28 -6.925 4.501 -4.270 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.152 6.573 -5.146 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.813 6.606 -3.633 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.056 8.046 -4.285 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.049 6.973 -6.576 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.874 5.580 -5.906 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.029 8.380 -5.573 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.319 7.463 -7.038 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.007 6.528 -4.204 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -11.158 7.137 -5.376 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.346 4.943 -5.843 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -10.000 5.238 -6.834 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.786 4.560 -5.292 1.00 2.67 H new ATOM 430 N VAL A 29 -5.488 6.236 -1.885 1.00 0.18 N ATOM 431 CA VAL A 29 -4.889 6.685 -0.595 1.00 0.18 C ATOM 432 C VAL A 29 -3.416 6.266 -0.502 1.00 0.15 C ATOM 433 O VAL A 29 -2.549 7.076 -0.240 1.00 0.18 O ATOM 434 CB VAL A 29 -5.677 6.051 0.560 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.959 6.308 1.888 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.080 6.662 0.610 1.00 0.23 C ATOM 0 H VAL A 29 -6.191 5.502 -1.805 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.939 7.772 -0.538 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.749 4.976 0.398 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.525 5.855 2.702 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.961 5.871 1.853 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.879 7.382 2.056 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.643 6.214 1.429 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.003 7.738 0.768 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.594 6.470 -0.332 1.00 0.23 H new ATOM 446 N PHE A 30 -3.128 5.009 -0.685 1.00 0.10 N ATOM 447 CA PHE A 30 -1.711 4.552 -0.572 1.00 0.09 C ATOM 448 C PHE A 30 -0.840 5.184 -1.662 1.00 0.10 C ATOM 449 O PHE A 30 0.291 5.551 -1.416 1.00 0.15 O ATOM 450 CB PHE A 30 -1.627 3.022 -0.679 1.00 0.10 C ATOM 451 CG PHE A 30 -2.092 2.354 0.611 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.530 2.699 1.858 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.088 1.367 0.556 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.967 2.061 3.026 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.517 0.734 1.727 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.958 1.080 2.959 1.00 0.10 C ATOM 0 H PHE A 30 -3.806 4.280 -0.907 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.340 4.868 0.403 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.241 2.679 -1.512 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.601 2.725 -0.896 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.762 3.456 1.912 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.525 1.095 -0.394 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.537 2.328 3.980 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.284 -0.025 1.678 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.293 0.588 3.861 1.00 0.10 H new ATOM 466 N LYS A 31 -1.337 5.316 -2.859 1.00 0.10 N ATOM 467 CA LYS A 31 -0.495 5.926 -3.926 1.00 0.12 C ATOM 468 C LYS A 31 -0.128 7.362 -3.551 1.00 0.13 C ATOM 469 O LYS A 31 0.989 7.793 -3.757 1.00 0.16 O ATOM 470 CB LYS A 31 -1.243 5.906 -5.259 1.00 0.13 C ATOM 471 CG LYS A 31 -1.268 4.479 -5.810 1.00 0.21 C ATOM 472 CD LYS A 31 -2.019 4.461 -7.142 1.00 0.67 C ATOM 473 CE LYS A 31 -2.044 3.035 -7.694 1.00 1.32 C ATOM 474 NZ LYS A 31 -0.649 2.527 -7.809 1.00 2.07 N ATOM 0 H LYS A 31 -2.275 5.033 -3.143 1.00 0.10 H new ATOM 0 HA LYS A 31 0.421 5.345 -4.027 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.261 6.272 -5.122 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.757 6.573 -5.971 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.251 4.113 -5.949 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.752 3.811 -5.098 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -3.036 4.826 -7.003 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.535 5.129 -7.854 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.626 2.389 -7.037 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.531 3.019 -8.669 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -0.627 1.718 -8.463 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -0.033 3.283 -8.172 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.311 2.225 -6.873 1.00 2.07 H new ATOM 488 N GLN A 32 -1.042 8.109 -2.994 1.00 0.13 N ATOM 489 CA GLN A 32 -0.703 9.506 -2.609 1.00 0.16 C ATOM 490 C GLN A 32 0.273 9.470 -1.434 1.00 0.16 C ATOM 491 O GLN A 32 1.247 10.194 -1.398 1.00 0.19 O ATOM 492 CB GLN A 32 -1.980 10.250 -2.198 1.00 0.19 C ATOM 493 CG GLN A 32 -1.670 11.731 -1.940 1.00 0.28 C ATOM 494 CD GLN A 32 -1.453 12.457 -3.270 1.00 1.02 C ATOM 495 OE1 GLN A 32 -0.439 12.284 -3.915 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.371 13.273 -3.711 1.00 1.77 N ATOM 0 H GLN A 32 -1.998 7.816 -2.791 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.246 10.023 -3.453 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.731 10.159 -2.983 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.401 9.797 -1.300 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.492 12.194 -1.393 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.781 11.822 -1.317 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -3.224 13.421 -3.172 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -2.236 13.763 -4.595 1.00 1.77 H new ATOM 505 N TYR A 33 0.017 8.627 -0.472 1.00 0.14 N ATOM 506 CA TYR A 33 0.925 8.536 0.702 1.00 0.15 C ATOM 507 C TYR A 33 2.324 8.133 0.236 1.00 0.16 C ATOM 508 O TYR A 33 3.314 8.715 0.633 1.00 0.19 O ATOM 509 CB TYR A 33 0.386 7.498 1.688 1.00 0.17 C ATOM 510 CG TYR A 33 1.287 7.430 2.898 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.369 6.542 2.922 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.039 8.262 3.996 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.202 6.486 4.047 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.870 8.205 5.120 1.00 0.24 C ATOM 515 CZ TYR A 33 2.951 7.317 5.146 1.00 0.26 C ATOM 516 OH TYR A 33 3.772 7.261 6.254 1.00 0.30 O ATOM 0 H TYR A 33 -0.784 7.996 -0.450 1.00 0.14 H new ATOM 0 HA TYR A 33 0.978 9.506 1.197 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.627 7.762 1.991 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.331 6.521 1.208 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.561 5.901 2.074 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.205 8.948 3.975 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.038 5.802 4.067 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.677 8.846 5.967 1.00 0.24 H new ATOM 0 HH TYR A 33 3.460 7.903 6.925 1.00 0.30 H new ATOM 526 N ALA A 34 2.413 7.139 -0.606 1.00 0.15 N ATOM 527 CA ALA A 34 3.746 6.694 -1.101 1.00 0.18 C ATOM 528 C ALA A 34 4.417 7.831 -1.872 1.00 0.20 C ATOM 529 O ALA A 34 5.586 8.108 -1.696 1.00 0.25 O ATOM 530 CB ALA A 34 3.566 5.491 -2.027 1.00 0.20 C ATOM 0 H ALA A 34 1.618 6.615 -0.973 1.00 0.15 H new ATOM 0 HA ALA A 34 4.371 6.415 -0.253 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.540 5.163 -2.391 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.091 4.678 -1.479 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.939 5.773 -2.873 1.00 0.20 H new ATOM 536 N ASN A 35 3.686 8.488 -2.728 1.00 0.20 N ATOM 537 CA ASN A 35 4.287 9.603 -3.510 1.00 0.25 C ATOM 538 C ASN A 35 4.761 10.695 -2.553 1.00 0.26 C ATOM 539 O ASN A 35 5.808 11.283 -2.739 1.00 0.33 O ATOM 540 CB ASN A 35 3.238 10.174 -4.467 1.00 0.29 C ATOM 541 CG ASN A 35 2.949 9.157 -5.572 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.711 8.892 -5.892 1.00 1.11 O flip ATOM 543 ND2 ASN A 35 3.858 8.597 -6.151 1.00 1.23 N flip ATOM 0 H ASN A 35 2.702 8.302 -2.919 1.00 0.20 H new ATOM 0 HA ASN A 35 5.136 9.233 -4.084 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.322 10.406 -3.923 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.596 11.107 -4.902 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.825 8.803 -5.902 1.00 1.23 H new ATOM 0 HD22 ASN A 35 3.654 7.920 -6.887 1.00 1.23 H new ATOM 550 N ASP A 36 4.001 10.976 -1.531 1.00 0.26 N ATOM 551 CA ASP A 36 4.408 12.033 -0.568 1.00 0.30 C ATOM 552 C ASP A 36 5.714 11.628 0.113 1.00 0.32 C ATOM 553 O ASP A 36 6.454 12.457 0.602 1.00 0.45 O ATOM 554 CB ASP A 36 3.314 12.201 0.489 1.00 0.38 C ATOM 555 CG ASP A 36 2.081 12.841 -0.149 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.227 13.447 -1.197 1.00 1.29 O ATOM 557 OD2 ASP A 36 1.010 12.712 0.420 1.00 1.19 O ATOM 0 H ASP A 36 3.114 10.517 -1.322 1.00 0.26 H new ATOM 0 HA ASP A 36 4.553 12.974 -1.099 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.054 11.232 0.916 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.677 12.823 1.307 1.00 0.38 H new ATOM 562 N ASN A 37 5.999 10.353 0.161 1.00 0.33 N ATOM 563 CA ASN A 37 7.251 9.882 0.824 1.00 0.40 C ATOM 564 C ASN A 37 8.357 9.703 -0.217 1.00 0.42 C ATOM 565 O ASN A 37 9.410 9.171 0.075 1.00 0.59 O ATOM 566 CB ASN A 37 6.985 8.544 1.514 1.00 0.43 C ATOM 567 CG ASN A 37 6.074 8.766 2.723 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.968 9.869 3.224 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.408 7.760 3.218 1.00 0.59 N ATOM 0 H ASN A 37 5.416 9.614 -0.232 1.00 0.33 H new ATOM 0 HA ASN A 37 7.567 10.621 1.560 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.518 7.849 0.816 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.925 8.093 1.832 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.799 7.899 4.024 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.496 6.834 2.799 1.00 0.59 H new ATOM 576 N GLY A 38 8.144 10.152 -1.425 1.00 0.32 N ATOM 577 CA GLY A 38 9.203 10.011 -2.463 1.00 0.38 C ATOM 578 C GLY A 38 9.408 8.535 -2.796 1.00 0.39 C ATOM 579 O GLY A 38 10.504 8.110 -3.105 1.00 0.72 O ATOM 0 H GLY A 38 7.286 10.608 -1.736 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.920 10.560 -3.361 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.136 10.445 -2.105 1.00 0.38 H new ATOM 583 N VAL A 39 8.365 7.746 -2.732 1.00 0.24 N ATOM 584 CA VAL A 39 8.484 6.286 -3.038 1.00 0.22 C ATOM 585 C VAL A 39 7.798 5.973 -4.367 1.00 0.25 C ATOM 586 O VAL A 39 6.639 6.278 -4.566 1.00 0.40 O ATOM 587 CB VAL A 39 7.801 5.484 -1.928 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.863 3.990 -2.260 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.518 5.740 -0.601 1.00 0.32 C ATOM 0 H VAL A 39 7.426 8.054 -2.478 1.00 0.24 H new ATOM 0 HA VAL A 39 9.539 6.019 -3.103 1.00 0.22 H new ATOM 0 HB VAL A 39 6.759 5.794 -1.847 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.376 3.421 -1.468 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.353 3.806 -3.206 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.904 3.679 -2.343 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.033 5.169 0.191 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.560 5.431 -0.685 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.473 6.803 -0.362 1.00 0.32 H new ATOM 599 N ASP A 40 8.505 5.351 -5.274 1.00 0.27 N ATOM 600 CA ASP A 40 7.914 4.989 -6.597 1.00 0.29 C ATOM 601 C ASP A 40 8.443 3.609 -6.989 1.00 0.26 C ATOM 602 O ASP A 40 9.569 3.264 -6.695 1.00 0.36 O ATOM 603 CB ASP A 40 8.327 6.022 -7.649 1.00 0.39 C ATOM 604 CG ASP A 40 7.529 5.790 -8.933 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.015 4.696 -9.099 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.444 6.711 -9.728 1.00 1.33 O ATOM 0 H ASP A 40 9.479 5.075 -5.153 1.00 0.27 H new ATOM 0 HA ASP A 40 6.826 4.973 -6.535 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.148 7.030 -7.274 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.395 5.942 -7.853 1.00 0.39 H new ATOM 611 N GLY A 41 7.653 2.820 -7.657 1.00 0.20 N ATOM 612 CA GLY A 41 8.142 1.472 -8.060 1.00 0.22 C ATOM 613 C GLY A 41 7.006 0.662 -8.676 1.00 0.18 C ATOM 614 O GLY A 41 6.087 1.198 -9.262 1.00 0.26 O ATOM 0 H GLY A 41 6.699 3.045 -7.940 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.957 1.572 -8.777 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.543 0.948 -7.192 1.00 0.22 H new ATOM 618 N GLU A 42 7.062 -0.635 -8.533 1.00 0.13 N ATOM 619 CA GLU A 42 5.989 -1.506 -9.089 1.00 0.15 C ATOM 620 C GLU A 42 4.933 -1.726 -8.007 1.00 0.14 C ATOM 621 O GLU A 42 5.251 -2.029 -6.873 1.00 0.18 O ATOM 622 CB GLU A 42 6.594 -2.851 -9.493 1.00 0.21 C ATOM 623 CG GLU A 42 7.521 -2.654 -10.694 1.00 0.31 C ATOM 624 CD GLU A 42 8.159 -3.992 -11.073 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.883 -4.969 -10.397 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.911 -4.017 -12.033 1.00 1.98 O ATOM 0 H GLU A 42 7.811 -1.131 -8.051 1.00 0.13 H new ATOM 0 HA GLU A 42 5.535 -1.037 -9.962 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.149 -3.277 -8.658 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.802 -3.557 -9.743 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.959 -2.255 -11.539 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.295 -1.925 -10.453 1.00 0.31 H new ATOM 633 N TRP A 43 3.680 -1.564 -8.339 1.00 0.13 N ATOM 634 CA TRP A 43 2.593 -1.748 -7.328 1.00 0.11 C ATOM 635 C TRP A 43 1.944 -3.123 -7.490 1.00 0.11 C ATOM 636 O TRP A 43 1.657 -3.561 -8.585 1.00 0.13 O ATOM 637 CB TRP A 43 1.534 -0.663 -7.534 1.00 0.12 C ATOM 638 CG TRP A 43 2.059 0.642 -7.031 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.913 1.450 -7.700 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.778 1.301 -5.764 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.176 2.563 -6.922 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.497 2.518 -5.719 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.975 0.962 -4.662 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.421 3.369 -4.616 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.897 1.815 -3.549 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.618 3.016 -3.526 1.00 0.12 C ATOM 0 H TRP A 43 3.359 -1.310 -9.273 1.00 0.13 H new ATOM 0 HA TRP A 43 3.019 -1.675 -6.327 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.280 -0.583 -8.591 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.618 -0.928 -7.005 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.322 1.258 -8.681 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.795 3.324 -7.202 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.414 0.039 -4.671 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.978 4.294 -4.604 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.278 1.544 -2.707 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.554 3.669 -2.668 1.00 0.12 H new ATOM 657 N THR A 44 1.700 -3.800 -6.397 1.00 0.10 N ATOM 658 CA THR A 44 1.055 -5.147 -6.458 1.00 0.10 C ATOM 659 C THR A 44 0.028 -5.242 -5.328 1.00 0.11 C ATOM 660 O THR A 44 0.172 -4.610 -4.300 1.00 0.22 O ATOM 661 CB THR A 44 2.118 -6.233 -6.277 1.00 0.12 C ATOM 662 OG1 THR A 44 2.617 -6.187 -4.948 1.00 0.22 O ATOM 663 CG2 THR A 44 3.263 -6.001 -7.263 1.00 0.22 C ATOM 0 H THR A 44 1.922 -3.474 -5.456 1.00 0.10 H new ATOM 0 HA THR A 44 0.566 -5.286 -7.422 1.00 0.10 H new ATOM 0 HB THR A 44 1.674 -7.211 -6.466 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.831 -5.261 -4.711 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.019 -6.776 -7.132 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.879 -6.038 -8.282 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.709 -5.024 -7.079 1.00 0.22 H new ATOM 671 N TYR A 45 -1.021 -6.009 -5.516 1.00 0.09 N ATOM 672 CA TYR A 45 -2.078 -6.128 -4.458 1.00 0.09 C ATOM 673 C TYR A 45 -2.419 -7.600 -4.212 1.00 0.10 C ATOM 674 O TYR A 45 -2.579 -8.378 -5.131 1.00 0.10 O ATOM 675 CB TYR A 45 -3.334 -5.382 -4.925 1.00 0.10 C ATOM 676 CG TYR A 45 -4.484 -5.663 -3.981 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.518 -5.059 -2.719 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.514 -6.531 -4.367 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.579 -5.321 -1.845 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.575 -6.793 -3.492 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.607 -6.187 -2.232 1.00 0.11 C ATOM 682 OH TYR A 45 -7.653 -6.444 -1.368 1.00 0.12 O ATOM 0 H TYR A 45 -1.191 -6.559 -6.358 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.709 -5.695 -3.528 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.138 -4.311 -4.963 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.598 -5.694 -5.936 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.725 -4.390 -2.419 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.489 -6.998 -5.340 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.604 -4.854 -0.871 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.368 -7.463 -3.790 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.282 -7.065 -1.791 1.00 0.12 H new ATOM 692 N ASP A 46 -2.548 -7.974 -2.961 1.00 0.10 N ATOM 693 CA ASP A 46 -2.899 -9.384 -2.609 1.00 0.12 C ATOM 694 C ASP A 46 -4.320 -9.398 -2.037 1.00 0.13 C ATOM 695 O ASP A 46 -4.555 -8.969 -0.926 1.00 0.19 O ATOM 696 CB ASP A 46 -1.917 -9.890 -1.549 1.00 0.13 C ATOM 697 CG ASP A 46 -2.248 -11.338 -1.183 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.367 -11.754 -1.438 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.377 -12.007 -0.652 1.00 0.21 O ATOM 0 H ASP A 46 -2.423 -7.354 -2.161 1.00 0.10 H new ATOM 0 HA ASP A 46 -2.844 -10.024 -3.490 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -0.896 -9.825 -1.926 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -1.970 -9.260 -0.661 1.00 0.13 H new ATOM 704 N ASP A 47 -5.270 -9.877 -2.793 1.00 0.17 N ATOM 705 CA ASP A 47 -6.682 -9.913 -2.314 1.00 0.20 C ATOM 706 C ASP A 47 -6.835 -10.889 -1.146 1.00 0.22 C ATOM 707 O ASP A 47 -7.633 -10.679 -0.253 1.00 0.31 O ATOM 708 CB ASP A 47 -7.592 -10.354 -3.461 1.00 0.26 C ATOM 709 CG ASP A 47 -9.053 -10.166 -3.051 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.293 -9.926 -1.879 1.00 1.16 O ATOM 711 OD2 ASP A 47 -9.907 -10.266 -3.916 1.00 1.14 O ATOM 0 H ASP A 47 -5.127 -10.249 -3.732 1.00 0.17 H new ATOM 0 HA ASP A 47 -6.960 -8.916 -1.974 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.376 -9.771 -4.356 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.404 -11.399 -3.708 1.00 0.26 H new ATOM 716 N ALA A 48 -6.090 -11.959 -1.142 1.00 0.21 N ATOM 717 CA ALA A 48 -6.211 -12.945 -0.032 1.00 0.23 C ATOM 718 C ALA A 48 -5.829 -12.285 1.294 1.00 0.22 C ATOM 719 O ALA A 48 -6.441 -12.525 2.316 1.00 0.30 O ATOM 720 CB ALA A 48 -5.277 -14.128 -0.298 1.00 0.29 C ATOM 0 H ALA A 48 -5.403 -12.193 -1.859 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.241 -13.296 0.025 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.365 -14.850 0.514 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -5.552 -14.604 -1.239 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.248 -13.773 -0.358 1.00 0.29 H new ATOM 726 N THR A 49 -4.811 -11.466 1.283 1.00 0.19 N ATOM 727 CA THR A 49 -4.365 -10.790 2.542 1.00 0.21 C ATOM 728 C THR A 49 -4.839 -9.333 2.559 1.00 0.18 C ATOM 729 O THR A 49 -4.572 -8.603 3.492 1.00 0.20 O ATOM 730 CB THR A 49 -2.836 -10.821 2.615 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.296 -10.124 1.503 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.352 -12.271 2.594 1.00 0.42 C ATOM 0 H THR A 49 -4.265 -11.234 0.453 1.00 0.19 H new ATOM 0 HA THR A 49 -4.793 -11.314 3.397 1.00 0.21 H new ATOM 0 HB THR A 49 -2.507 -10.344 3.538 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.317 -10.142 1.550 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.263 -12.292 2.646 1.00 0.42 H new ATOM 0 HG22 THR A 49 -2.766 -12.805 3.449 1.00 0.42 H new ATOM 0 HG23 THR A 49 -2.681 -12.751 1.672 1.00 0.42 H new ATOM 740 N LYS A 50 -5.542 -8.894 1.545 1.00 0.15 N ATOM 741 CA LYS A 50 -6.016 -7.477 1.541 1.00 0.14 C ATOM 742 C LYS A 50 -4.828 -6.568 1.855 1.00 0.13 C ATOM 743 O LYS A 50 -4.927 -5.629 2.621 1.00 0.16 O ATOM 744 CB LYS A 50 -7.103 -7.300 2.601 1.00 0.18 C ATOM 745 CG LYS A 50 -8.338 -8.116 2.196 1.00 0.29 C ATOM 746 CD LYS A 50 -9.431 -8.005 3.274 1.00 0.81 C ATOM 747 CE LYS A 50 -10.257 -6.731 3.068 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.945 -6.794 1.747 1.00 2.16 N ATOM 0 H LYS A 50 -5.805 -9.448 0.730 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.430 -7.220 0.566 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.737 -7.630 3.573 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.364 -6.246 2.699 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.722 -7.757 1.241 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.061 -9.161 2.056 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.082 -8.879 3.233 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.975 -7.994 4.264 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.990 -6.627 3.868 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.611 -5.854 3.112 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.854 -6.292 1.805 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.348 -6.346 1.023 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.114 -7.788 1.491 1.00 2.16 H new ATOM 762 N THR A 51 -3.698 -6.882 1.282 1.00 0.11 N ATOM 763 CA THR A 51 -2.456 -6.085 1.547 1.00 0.11 C ATOM 764 C THR A 51 -1.865 -5.545 0.246 1.00 0.09 C ATOM 765 O THR A 51 -1.764 -6.240 -0.746 1.00 0.09 O ATOM 766 CB THR A 51 -1.429 -6.993 2.228 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.967 -7.475 3.451 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.148 -6.207 2.505 1.00 0.23 C ATOM 0 H THR A 51 -3.577 -7.662 0.636 1.00 0.11 H new ATOM 0 HA THR A 51 -2.708 -5.239 2.187 1.00 0.11 H new ATOM 0 HB THR A 51 -1.198 -7.834 1.574 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.841 -7.886 3.285 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.580 -6.857 2.990 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.263 -5.839 1.565 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.373 -5.364 3.158 1.00 0.23 H new ATOM 776 N PHE A 52 -1.438 -4.309 0.264 1.00 0.07 N ATOM 777 CA PHE A 52 -0.806 -3.694 -0.940 1.00 0.07 C ATOM 778 C PHE A 52 0.704 -3.725 -0.728 1.00 0.07 C ATOM 779 O PHE A 52 1.174 -3.468 0.360 1.00 0.09 O ATOM 780 CB PHE A 52 -1.251 -2.230 -1.063 1.00 0.07 C ATOM 781 CG PHE A 52 -2.643 -2.143 -1.636 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.754 -2.145 -0.787 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.819 -2.044 -3.022 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.044 -2.050 -1.323 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.108 -1.944 -3.557 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.221 -1.947 -2.709 1.00 0.09 C ATOM 0 H PHE A 52 -1.502 -3.692 1.074 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.094 -4.236 -1.841 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.225 -1.753 -0.083 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.555 -1.685 -1.701 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.617 -2.220 0.282 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.960 -2.045 -3.677 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.903 -2.056 -0.668 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.244 -1.864 -4.625 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.216 -1.870 -3.123 1.00 0.09 H new ATOM 796 N THR A 53 1.481 -4.029 -1.735 1.00 0.07 N ATOM 797 CA THR A 53 2.966 -4.061 -1.561 1.00 0.08 C ATOM 798 C THR A 53 3.603 -3.245 -2.682 1.00 0.09 C ATOM 799 O THR A 53 3.295 -3.426 -3.844 1.00 0.13 O ATOM 800 CB THR A 53 3.456 -5.509 -1.642 1.00 0.10 C ATOM 801 OG1 THR A 53 2.831 -6.277 -0.622 1.00 0.14 O ATOM 802 CG2 THR A 53 4.973 -5.547 -1.453 1.00 0.12 C ATOM 0 H THR A 53 1.151 -4.257 -2.673 1.00 0.07 H new ATOM 0 HA THR A 53 3.240 -3.643 -0.592 1.00 0.08 H new ATOM 0 HB THR A 53 3.203 -5.924 -2.617 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.142 -7.205 -0.674 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.321 -6.578 -1.511 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.452 -4.958 -2.235 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.229 -5.132 -0.478 1.00 0.12 H new ATOM 810 N VAL A 54 4.497 -2.357 -2.339 1.00 0.09 N ATOM 811 CA VAL A 54 5.184 -1.519 -3.372 1.00 0.10 C ATOM 812 C VAL A 54 6.690 -1.762 -3.256 1.00 0.11 C ATOM 813 O VAL A 54 7.255 -1.673 -2.184 1.00 0.11 O ATOM 814 CB VAL A 54 4.845 -0.035 -3.132 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.649 0.523 -1.952 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.160 0.773 -4.396 1.00 0.12 C ATOM 0 H VAL A 54 4.785 -2.172 -1.378 1.00 0.09 H new ATOM 0 HA VAL A 54 4.851 -1.785 -4.375 1.00 0.10 H new ATOM 0 HB VAL A 54 3.784 0.045 -2.897 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.393 1.572 -1.801 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.411 -0.042 -1.050 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.715 0.436 -2.164 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.920 1.823 -4.226 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.219 0.677 -4.635 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.565 0.395 -5.227 1.00 0.12 H new ATOM 826 N THR A 55 7.343 -2.085 -4.348 1.00 0.12 N ATOM 827 CA THR A 55 8.817 -2.354 -4.303 1.00 0.14 C ATOM 828 C THR A 55 9.560 -1.377 -5.213 1.00 0.14 C ATOM 829 O THR A 55 9.230 -1.215 -6.370 1.00 0.18 O ATOM 830 CB THR A 55 9.071 -3.782 -4.792 1.00 0.18 C ATOM 831 OG1 THR A 55 8.387 -4.698 -3.949 1.00 0.29 O ATOM 832 CG2 THR A 55 10.570 -4.077 -4.753 1.00 0.21 C ATOM 0 H THR A 55 6.918 -2.174 -5.271 1.00 0.12 H new ATOM 0 HA THR A 55 9.175 -2.231 -3.281 1.00 0.14 H new ATOM 0 HB THR A 55 8.708 -3.886 -5.814 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.547 -5.613 -4.262 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.750 -5.094 -5.101 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.096 -3.374 -5.399 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.935 -3.974 -3.731 1.00 0.21 H new ATOM 840 N GLU A 56 10.560 -0.720 -4.693 1.00 0.13 N ATOM 841 CA GLU A 56 11.325 0.254 -5.520 1.00 0.15 C ATOM 842 C GLU A 56 12.349 -0.499 -6.373 1.00 0.18 C ATOM 843 O GLU A 56 12.428 -1.709 -6.236 1.00 1.12 O ATOM 844 CB GLU A 56 12.063 1.232 -4.602 1.00 0.18 C ATOM 845 CG GLU A 56 11.056 2.136 -3.890 1.00 0.22 C ATOM 846 CD GLU A 56 11.806 3.108 -2.977 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.997 2.919 -2.795 1.00 1.95 O ATOM 848 OE2 GLU A 56 11.177 4.024 -2.473 1.00 1.84 O ATOM 849 OXT GLU A 56 13.034 0.146 -7.149 1.00 1.10 O ATOM 0 H GLU A 56 10.880 -0.816 -3.729 1.00 0.13 H new ATOM 0 HA GLU A 56 10.637 0.801 -6.165 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.653 0.682 -3.869 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.760 1.836 -5.184 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.465 2.688 -4.621 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.359 1.535 -3.306 1.00 0.22 H new