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= -0.495 USER MOD Set 1.2: A 51 THR OG1 : rot 53:sc= 0.512 USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 28 LYS NZ :NH3+ -129:sc= -1.33 (180deg=-3.98!) USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.134 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0588 USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= -1.47 (180deg=-1.63) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.16) 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+ 144:sc= -0.0977 (180deg=-0.744) 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 170:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= 1.11 (180deg=-0.299) USER MOD Single : A 32 GLN : amide:sc= -0.469 K(o=-0.47,f=0.11) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -2.06 K(o=-2.1,f=-3) USER MOD Single : A 37 ASN : amide:sc= -1.92! C(o=-1.9!,f=-3.1!) USER MOD Single : A 44 THR OG1 : rot -53:sc= 0.107 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0345 USER MOD Single : A 50 LYS NZ :NH3+ -158:sc= -0.045 (180deg=-0.548) 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 -9.731 -2.949 6.994 1.00 0.23 N ATOM 21 CA THR A 2 -8.335 -2.443 7.198 1.00 0.19 C ATOM 22 C THR A 2 -7.394 -3.032 6.141 1.00 0.15 C ATOM 23 O THR A 2 -7.306 -4.230 5.971 1.00 0.20 O ATOM 24 CB THR A 2 -7.853 -2.852 8.592 1.00 0.20 C ATOM 25 OG1 THR A 2 -8.738 -2.324 9.570 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.444 -2.306 8.828 1.00 0.23 C ATOM 0 HA THR A 2 -8.332 -1.357 7.105 1.00 0.19 H new ATOM 0 HB THR A 2 -7.835 -3.939 8.666 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.629 -2.212 9.178 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.102 -2.598 9.821 1.00 0.23 H new ATOM 0 HG22 THR A 2 -5.766 -2.712 8.077 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.458 -1.219 8.754 1.00 0.23 H new ATOM 34 N TYR A 3 -6.655 -2.192 5.463 1.00 0.10 N ATOM 35 CA TYR A 3 -5.680 -2.679 4.434 1.00 0.08 C ATOM 36 C TYR A 3 -4.275 -2.452 4.980 1.00 0.09 C ATOM 37 O TYR A 3 -4.056 -1.542 5.756 1.00 0.18 O ATOM 38 CB TYR A 3 -5.836 -1.877 3.139 1.00 0.08 C ATOM 39 CG TYR A 3 -7.158 -2.198 2.485 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.295 -1.446 2.802 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.244 -3.241 1.555 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.519 -1.737 2.189 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.469 -3.534 0.943 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.607 -2.781 1.260 1.00 0.15 C ATOM 45 OH TYR A 3 -10.813 -3.066 0.654 1.00 0.19 O ATOM 0 H TYR A 3 -6.684 -1.179 5.578 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.859 -3.733 4.224 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.778 -0.810 3.354 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.018 -2.110 2.457 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.228 -0.641 3.519 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.366 -3.820 1.310 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.396 -1.156 2.433 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.536 -4.340 0.227 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.699 -3.818 0.036 1.00 0.19 H new ATOM 55 N LYS A 4 -3.315 -3.260 4.595 1.00 0.10 N ATOM 56 CA LYS A 4 -1.917 -3.080 5.107 1.00 0.10 C ATOM 57 C LYS A 4 -0.988 -2.781 3.936 1.00 0.10 C ATOM 58 O LYS A 4 -1.105 -3.364 2.877 1.00 0.11 O ATOM 59 CB LYS A 4 -1.448 -4.361 5.797 1.00 0.12 C ATOM 60 CG LYS A 4 -0.108 -4.093 6.489 1.00 0.23 C ATOM 61 CD LYS A 4 0.379 -5.364 7.186 1.00 0.45 C ATOM 62 CE LYS A 4 1.714 -5.082 7.878 1.00 1.22 C ATOM 63 NZ LYS A 4 2.740 -4.732 6.855 1.00 1.98 N ATOM 0 H LYS A 4 -3.439 -4.038 3.947 1.00 0.10 H new ATOM 0 HA LYS A 4 -1.900 -2.255 5.820 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.189 -4.689 6.526 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.341 -5.164 5.068 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.630 -3.763 5.758 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.218 -3.288 7.216 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.359 -5.698 7.916 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.496 -6.169 6.460 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.601 -4.264 8.590 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.034 -5.956 8.445 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.669 -4.640 7.313 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.782 -5.481 6.135 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.486 -3.831 6.403 1.00 1.98 H new ATOM 77 N LEU A 5 -0.058 -1.879 4.126 1.00 0.11 N ATOM 78 CA LEU A 5 0.907 -1.526 3.039 1.00 0.11 C ATOM 79 C LEU A 5 2.327 -1.789 3.533 1.00 0.11 C ATOM 80 O LEU A 5 2.722 -1.336 4.590 1.00 0.12 O ATOM 81 CB LEU A 5 0.753 -0.040 2.675 1.00 0.11 C ATOM 82 CG LEU A 5 1.860 0.397 1.699 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.843 -0.489 0.447 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.618 1.853 1.292 1.00 0.13 C ATOM 0 H LEU A 5 0.075 -1.366 4.998 1.00 0.11 H new ATOM 0 HA LEU A 5 0.706 -2.132 2.156 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.225 0.130 2.224 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.797 0.568 3.579 1.00 0.11 H new ATOM 0 HG LEU A 5 2.829 0.299 2.188 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.631 -0.170 -0.235 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.010 -1.527 0.734 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.876 -0.401 -0.048 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.398 2.172 0.600 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.646 1.938 0.807 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.638 2.487 2.179 1.00 0.13 H new ATOM 96 N ILE A 6 3.105 -2.498 2.760 1.00 0.11 N ATOM 97 CA ILE A 6 4.520 -2.781 3.150 1.00 0.13 C ATOM 98 C ILE A 6 5.426 -1.958 2.243 1.00 0.10 C ATOM 99 O ILE A 6 5.340 -2.042 1.035 1.00 0.10 O ATOM 100 CB ILE A 6 4.821 -4.269 2.956 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.949 -5.091 3.909 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.298 -4.533 3.253 1.00 0.36 C ATOM 103 CD1 ILE A 6 4.059 -6.575 3.555 1.00 0.33 C ATOM 0 H ILE A 6 2.819 -2.898 1.866 1.00 0.11 H new ATOM 0 HA ILE A 6 4.685 -2.523 4.196 1.00 0.13 H new ATOM 0 HB ILE A 6 4.603 -4.556 1.927 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.266 -4.928 4.939 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.911 -4.766 3.839 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.513 -5.593 3.115 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.916 -3.946 2.574 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.519 -4.249 4.282 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.438 -7.158 4.235 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.721 -6.731 2.530 1.00 0.33 H new ATOM 0 HD13 ILE A 6 5.097 -6.895 3.647 1.00 0.33 H new ATOM 115 N LEU A 7 6.287 -1.154 2.811 1.00 0.11 N ATOM 116 CA LEU A 7 7.194 -0.310 1.976 1.00 0.12 C ATOM 117 C LEU A 7 8.602 -0.897 1.983 1.00 0.11 C ATOM 118 O LEU A 7 9.257 -0.951 3.004 1.00 0.14 O ATOM 119 CB LEU A 7 7.247 1.106 2.556 1.00 0.16 C ATOM 120 CG LEU A 7 5.862 1.759 2.477 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.887 3.075 3.258 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.477 2.034 1.010 1.00 0.25 C ATOM 0 H LEU A 7 6.402 -1.045 3.819 1.00 0.11 H new ATOM 0 HA LEU A 7 6.814 -0.283 0.955 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.583 1.071 3.592 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.972 1.706 2.006 1.00 0.16 H new ATOM 0 HG LEU A 7 5.123 1.083 2.907 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.906 3.547 3.207 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.140 2.875 4.299 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.633 3.741 2.824 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.491 2.498 0.973 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.210 2.704 0.561 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.457 1.095 0.457 1.00 0.25 H new ATOM 134 N ASN A 8 9.078 -1.315 0.840 1.00 0.10 N ATOM 135 CA ASN A 8 10.456 -1.877 0.738 1.00 0.11 C ATOM 136 C ASN A 8 11.278 -0.927 -0.125 1.00 0.12 C ATOM 137 O ASN A 8 11.612 -1.228 -1.254 1.00 0.14 O ATOM 138 CB ASN A 8 10.389 -3.251 0.071 1.00 0.12 C ATOM 139 CG ASN A 8 9.515 -4.182 0.909 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.702 -4.297 2.105 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.557 -4.852 0.332 1.00 0.17 N ATOM 0 H ASN A 8 8.562 -1.290 -0.040 1.00 0.10 H new ATOM 0 HA ASN A 8 10.908 -1.984 1.724 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.980 -3.159 -0.935 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.391 -3.668 -0.029 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.965 -5.472 0.884 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.400 -4.756 -0.671 1.00 0.17 H new ATOM 148 N GLY A 9 11.617 0.219 0.400 1.00 0.14 N ATOM 149 CA GLY A 9 12.427 1.190 -0.385 1.00 0.18 C ATOM 150 C GLY A 9 13.895 0.775 -0.347 1.00 0.20 C ATOM 151 O GLY A 9 14.291 -0.073 0.426 1.00 0.24 O ATOM 0 H GLY A 9 11.367 0.524 1.341 1.00 0.14 H new ATOM 0 HA2 GLY A 9 12.074 1.225 -1.416 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.311 2.193 0.026 1.00 0.18 H new ATOM 155 N LYS A 10 14.710 1.385 -1.157 1.00 0.24 N ATOM 156 CA LYS A 10 16.158 1.044 -1.142 1.00 0.30 C ATOM 157 C LYS A 10 16.728 1.461 0.215 1.00 0.34 C ATOM 158 O LYS A 10 17.563 0.791 0.790 1.00 0.52 O ATOM 159 CB LYS A 10 16.873 1.803 -2.260 1.00 0.38 C ATOM 160 CG LYS A 10 16.306 1.366 -3.611 1.00 1.13 C ATOM 161 CD LYS A 10 17.017 2.122 -4.732 1.00 1.51 C ATOM 162 CE LYS A 10 16.449 1.684 -6.083 1.00 2.19 C ATOM 163 NZ LYS A 10 16.952 2.592 -7.150 1.00 2.71 N ATOM 0 H LYS A 10 14.438 2.104 -1.828 1.00 0.24 H new ATOM 0 HA LYS A 10 16.301 -0.025 -1.298 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.741 2.877 -2.128 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.944 1.606 -2.221 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.438 0.292 -3.742 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.235 1.563 -3.648 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.885 3.196 -4.601 1.00 1.51 H new ATOM 0 HD3 LYS A 10 18.088 1.925 -4.695 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.742 0.656 -6.297 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.360 1.706 -6.056 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.566 2.295 -8.069 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.651 3.567 -6.947 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.991 2.550 -7.181 1.00 2.71 H new ATOM 177 N THR A 11 16.265 2.577 0.721 1.00 0.41 N ATOM 178 CA THR A 11 16.750 3.082 2.046 1.00 0.53 C ATOM 179 C THR A 11 15.562 3.279 2.990 1.00 0.44 C ATOM 180 O THR A 11 15.729 3.398 4.188 1.00 0.49 O ATOM 181 CB THR A 11 17.459 4.423 1.846 1.00 0.71 C ATOM 182 OG1 THR A 11 16.589 5.319 1.171 1.00 0.78 O ATOM 183 CG2 THR A 11 18.727 4.217 1.018 1.00 0.92 C ATOM 0 H THR A 11 15.565 3.166 0.270 1.00 0.41 H new ATOM 0 HA THR A 11 17.440 2.357 2.478 1.00 0.53 H new ATOM 0 HB THR A 11 17.729 4.839 2.817 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.040 6.179 1.043 1.00 0.78 H new ATOM 0 HG21 THR A 11 19.229 5.174 0.878 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.394 3.530 1.539 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.463 3.800 0.046 1.00 0.92 H new ATOM 191 N LEU A 12 14.363 3.314 2.463 1.00 0.33 N ATOM 192 CA LEU A 12 13.158 3.505 3.331 1.00 0.30 C ATOM 193 C LEU A 12 12.464 2.160 3.547 1.00 0.30 C ATOM 194 O LEU A 12 12.016 1.531 2.609 1.00 0.60 O ATOM 195 CB LEU A 12 12.183 4.471 2.645 1.00 0.35 C ATOM 196 CG LEU A 12 10.971 4.749 3.555 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.394 5.587 4.774 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.911 5.510 2.752 1.00 0.55 C ATOM 0 H LEU A 12 14.166 3.218 1.467 1.00 0.33 H new ATOM 0 HA LEU A 12 13.467 3.915 4.292 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.692 5.406 2.411 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.846 4.047 1.699 1.00 0.35 H new ATOM 0 HG LEU A 12 10.564 3.802 3.910 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.526 5.774 5.406 1.00 0.53 H new ATOM 0 HD12 LEU A 12 12.148 5.045 5.344 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.808 6.537 4.436 1.00 0.53 H new ATOM 0 HD21 LEU A 12 9.049 5.712 3.387 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.329 6.452 2.398 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.600 4.908 1.898 1.00 0.55 H new ATOM 210 N LYS A 13 12.346 1.727 4.779 1.00 0.20 N ATOM 211 CA LYS A 13 11.652 0.434 5.075 1.00 0.18 C ATOM 212 C LYS A 13 10.621 0.665 6.181 1.00 0.21 C ATOM 213 O LYS A 13 10.921 1.205 7.227 1.00 0.29 O ATOM 214 CB LYS A 13 12.673 -0.611 5.526 1.00 0.20 C ATOM 215 CG LYS A 13 13.543 -1.013 4.333 1.00 0.28 C ATOM 216 CD LYS A 13 14.569 -2.058 4.774 1.00 0.81 C ATOM 217 CE LYS A 13 15.439 -2.458 3.580 1.00 1.32 C ATOM 218 NZ LYS A 13 16.130 -1.252 3.043 1.00 2.02 N ATOM 0 H LYS A 13 12.704 2.218 5.598 1.00 0.20 H new ATOM 0 HA LYS A 13 11.151 0.071 4.177 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.295 -0.208 6.325 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.162 -1.485 5.930 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.919 -1.415 3.535 1.00 0.28 H new ATOM 0 HG3 LYS A 13 14.051 -0.137 3.930 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.192 -1.656 5.573 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.061 -2.934 5.177 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.172 -3.205 3.885 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.823 -2.913 2.804 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 17.083 -1.514 2.718 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.586 -0.866 2.245 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 16.205 -0.533 3.791 1.00 2.02 H new ATOM 232 N GLY A 14 9.409 0.263 5.949 1.00 0.19 N ATOM 233 CA GLY A 14 8.364 0.469 6.990 1.00 0.24 C ATOM 234 C GLY A 14 7.024 -0.097 6.525 1.00 0.20 C ATOM 235 O GLY A 14 6.901 -0.641 5.445 1.00 0.19 O ATOM 0 H GLY A 14 9.095 -0.195 5.094 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.667 -0.015 7.918 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.261 1.533 7.204 1.00 0.24 H new ATOM 239 N GLU A 15 6.015 0.034 7.344 1.00 0.19 N ATOM 240 CA GLU A 15 4.667 -0.488 6.978 1.00 0.18 C ATOM 241 C GLU A 15 3.587 0.379 7.631 1.00 0.18 C ATOM 242 O GLU A 15 3.831 1.065 8.603 1.00 0.24 O ATOM 243 CB GLU A 15 4.535 -1.941 7.454 1.00 0.23 C ATOM 244 CG GLU A 15 4.830 -2.038 8.957 1.00 0.43 C ATOM 245 CD GLU A 15 6.325 -1.829 9.206 1.00 0.86 C ATOM 246 OE1 GLU A 15 7.108 -2.586 8.657 1.00 1.68 O ATOM 247 OE2 GLU A 15 6.662 -0.916 9.943 1.00 1.51 O ATOM 0 H GLU A 15 6.068 0.484 8.258 1.00 0.19 H new ATOM 0 HA GLU A 15 4.543 -0.454 5.896 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.529 -2.308 7.249 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.225 -2.577 6.899 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.253 -1.289 9.499 1.00 0.43 H new ATOM 0 HG3 GLU A 15 4.522 -3.013 9.335 1.00 0.43 H new ATOM 254 N THR A 16 2.397 0.356 7.095 1.00 0.16 N ATOM 255 CA THR A 16 1.297 1.185 7.675 1.00 0.17 C ATOM 256 C THR A 16 -0.055 0.556 7.338 1.00 0.16 C ATOM 257 O THR A 16 -0.138 -0.391 6.582 1.00 0.25 O ATOM 258 CB THR A 16 1.365 2.598 7.094 1.00 0.18 C ATOM 259 OG1 THR A 16 0.298 3.376 7.620 1.00 0.34 O ATOM 260 CG2 THR A 16 1.248 2.532 5.571 1.00 0.30 C ATOM 0 H THR A 16 2.137 -0.200 6.281 1.00 0.16 H new ATOM 0 HA THR A 16 1.411 1.231 8.758 1.00 0.17 H new ATOM 0 HB THR A 16 2.317 3.056 7.363 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.341 4.283 7.250 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.297 3.540 5.158 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.067 1.935 5.169 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.297 2.074 5.299 1.00 0.30 H new ATOM 268 N THR A 17 -1.119 1.077 7.900 1.00 0.15 N ATOM 269 CA THR A 17 -2.481 0.519 7.628 1.00 0.14 C ATOM 270 C THR A 17 -3.472 1.666 7.423 1.00 0.15 C ATOM 271 O THR A 17 -3.240 2.784 7.836 1.00 0.21 O ATOM 272 CB THR A 17 -2.935 -0.320 8.825 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.977 0.500 9.985 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.959 -1.476 9.049 1.00 0.20 C ATOM 0 H THR A 17 -1.102 1.871 8.540 1.00 0.15 H new ATOM 0 HA THR A 17 -2.444 -0.101 6.732 1.00 0.14 H new ATOM 0 HB THR A 17 -3.927 -0.725 8.627 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.269 -0.034 10.753 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.288 -2.069 9.902 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.930 -2.105 8.159 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.963 -1.079 9.245 1.00 0.20 H new ATOM 282 N THR A 18 -4.582 1.390 6.796 1.00 0.13 N ATOM 283 CA THR A 18 -5.597 2.458 6.568 1.00 0.16 C ATOM 284 C THR A 18 -6.977 1.810 6.415 1.00 0.14 C ATOM 285 O THR A 18 -7.090 0.642 6.104 1.00 0.12 O ATOM 286 CB THR A 18 -5.238 3.251 5.298 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.942 4.484 5.306 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.618 2.461 4.035 1.00 0.18 C ATOM 0 H THR A 18 -4.831 0.470 6.431 1.00 0.13 H new ATOM 0 HA THR A 18 -5.612 3.143 7.415 1.00 0.16 H new ATOM 0 HB THR A 18 -4.162 3.428 5.288 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.600 5.060 4.591 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.355 3.041 3.150 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.078 1.514 4.022 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.691 2.267 4.036 1.00 0.18 H new ATOM 296 N GLU A 19 -8.024 2.563 6.625 1.00 0.17 N ATOM 297 CA GLU A 19 -9.404 2.004 6.489 1.00 0.19 C ATOM 298 C GLU A 19 -9.989 2.476 5.161 1.00 0.20 C ATOM 299 O GLU A 19 -9.874 3.632 4.804 1.00 0.28 O ATOM 300 CB GLU A 19 -10.272 2.527 7.634 1.00 0.27 C ATOM 301 CG GLU A 19 -9.812 1.899 8.949 1.00 1.13 C ATOM 302 CD GLU A 19 -10.575 2.537 10.112 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.468 3.326 9.846 1.00 2.22 O ATOM 304 OE2 GLU A 19 -10.250 2.233 11.247 1.00 2.16 O ATOM 0 H GLU A 19 -7.984 3.548 6.887 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.374 0.915 6.521 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.200 3.613 7.692 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.319 2.286 7.450 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.987 0.823 8.932 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.740 2.046 9.079 1.00 1.13 H new ATOM 311 N ALA A 20 -10.605 1.603 4.412 1.00 0.20 N ATOM 312 CA ALA A 20 -11.175 2.031 3.101 1.00 0.24 C ATOM 313 C ALA A 20 -12.398 1.165 2.757 1.00 0.28 C ATOM 314 O ALA A 20 -12.451 -0.009 3.065 1.00 0.39 O ATOM 315 CB ALA A 20 -10.078 1.885 2.024 1.00 0.25 C ATOM 0 H ALA A 20 -10.738 0.620 4.647 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.502 3.070 3.148 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.475 2.193 1.057 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.227 2.514 2.284 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.757 0.845 1.970 1.00 0.25 H new ATOM 321 N VAL A 21 -13.379 1.751 2.128 1.00 0.27 N ATOM 322 CA VAL A 21 -14.608 0.987 1.767 1.00 0.33 C ATOM 323 C VAL A 21 -14.259 -0.163 0.819 1.00 0.29 C ATOM 324 O VAL A 21 -14.907 -1.192 0.818 1.00 0.38 O ATOM 325 CB VAL A 21 -15.610 1.925 1.090 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.190 2.886 2.128 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.898 2.731 0.001 1.00 0.55 C ATOM 0 H VAL A 21 -13.383 2.731 1.847 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.048 0.573 2.674 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.413 1.337 0.646 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.904 3.554 1.646 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.695 2.317 2.908 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.385 3.473 2.570 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.611 3.399 -0.482 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.096 3.318 0.448 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.479 2.050 -0.740 1.00 0.55 H new ATOM 337 N ASP A 22 -13.250 -0.005 0.006 1.00 0.23 N ATOM 338 CA ASP A 22 -12.886 -1.100 -0.937 1.00 0.24 C ATOM 339 C ASP A 22 -11.437 -0.929 -1.396 1.00 0.20 C ATOM 340 O ASP A 22 -10.748 -0.017 -0.993 1.00 0.26 O ATOM 341 CB ASP A 22 -13.814 -1.060 -2.154 1.00 0.27 C ATOM 342 CG ASP A 22 -13.613 0.254 -2.910 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.633 0.355 -3.629 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.448 1.132 -2.765 1.00 0.98 O ATOM 0 H ASP A 22 -12.666 0.829 -0.046 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.992 -2.059 -0.429 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.605 -1.905 -2.811 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.852 -1.153 -1.835 1.00 0.27 H new ATOM 349 N ALA A 23 -10.965 -1.810 -2.227 1.00 0.19 N ATOM 350 CA ALA A 23 -9.559 -1.705 -2.700 1.00 0.18 C ATOM 351 C ALA A 23 -9.396 -0.502 -3.637 1.00 0.19 C ATOM 352 O ALA A 23 -8.369 0.148 -3.645 1.00 0.26 O ATOM 353 CB ALA A 23 -9.181 -2.985 -3.447 1.00 0.23 C ATOM 0 H ALA A 23 -11.492 -2.600 -2.600 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.906 -1.569 -1.838 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.151 -2.912 -3.796 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.278 -3.839 -2.777 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.845 -3.117 -4.302 1.00 0.23 H new ATOM 359 N ALA A 24 -10.380 -0.211 -4.448 1.00 0.22 N ATOM 360 CA ALA A 24 -10.260 0.929 -5.404 1.00 0.24 C ATOM 361 C ALA A 24 -9.914 2.229 -4.671 1.00 0.22 C ATOM 362 O ALA A 24 -9.116 3.011 -5.152 1.00 0.27 O ATOM 363 CB ALA A 24 -11.576 1.102 -6.168 1.00 0.29 C ATOM 0 H ALA A 24 -11.265 -0.716 -4.489 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.455 0.706 -6.104 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.485 1.935 -6.865 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.799 0.189 -6.720 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.382 1.305 -5.463 1.00 0.29 H new ATOM 369 N THR A 25 -10.474 2.485 -3.511 1.00 0.20 N ATOM 370 CA THR A 25 -10.137 3.735 -2.772 1.00 0.21 C ATOM 371 C THR A 25 -8.744 3.600 -2.158 1.00 0.17 C ATOM 372 O THR A 25 -8.011 4.560 -2.039 1.00 0.23 O ATOM 373 CB THR A 25 -11.175 4.003 -1.679 1.00 0.25 C ATOM 374 OG1 THR A 25 -10.679 5.000 -0.796 1.00 0.44 O ATOM 375 CG2 THR A 25 -11.445 2.721 -0.900 1.00 0.36 C ATOM 0 H THR A 25 -11.150 1.878 -3.047 1.00 0.20 H new ATOM 0 HA THR A 25 -10.145 4.576 -3.465 1.00 0.21 H new ATOM 0 HB THR A 25 -12.103 4.347 -2.136 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.342 5.176 -0.096 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.184 2.916 -0.123 1.00 0.36 H new ATOM 0 HG22 THR A 25 -11.824 1.956 -1.578 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.520 2.372 -0.441 1.00 0.36 H new ATOM 383 N ALA A 26 -8.377 2.406 -1.770 1.00 0.12 N ATOM 384 CA ALA A 26 -7.032 2.190 -1.167 1.00 0.12 C ATOM 385 C ALA A 26 -5.967 2.598 -2.181 1.00 0.13 C ATOM 386 O ALA A 26 -4.958 3.185 -1.843 1.00 0.18 O ATOM 387 CB ALA A 26 -6.879 0.708 -0.820 1.00 0.12 C ATOM 0 H ALA A 26 -8.955 1.569 -1.846 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.919 2.788 -0.262 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.898 0.537 -0.378 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.653 0.419 -0.109 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.977 0.110 -1.726 1.00 0.12 H new ATOM 393 N GLU A 27 -6.187 2.280 -3.415 1.00 0.13 N ATOM 394 CA GLU A 27 -5.173 2.644 -4.440 1.00 0.17 C ATOM 395 C GLU A 27 -4.948 4.160 -4.419 1.00 0.18 C ATOM 396 O GLU A 27 -3.829 4.630 -4.417 1.00 0.27 O ATOM 397 CB GLU A 27 -5.672 2.218 -5.819 1.00 0.21 C ATOM 398 CG GLU A 27 -5.655 0.690 -5.913 1.00 0.30 C ATOM 399 CD GLU A 27 -6.188 0.255 -7.278 1.00 0.31 C ATOM 400 OE1 GLU A 27 -5.407 0.216 -8.214 1.00 1.06 O ATOM 401 OE2 GLU A 27 -7.370 -0.036 -7.365 1.00 1.03 O ATOM 0 H GLU A 27 -7.012 1.790 -3.761 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.233 2.137 -4.222 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.682 2.593 -5.985 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.041 2.649 -6.596 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.640 0.318 -5.772 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.265 0.260 -5.119 1.00 0.30 H new ATOM 408 N LYS A 28 -6.004 4.927 -4.409 1.00 0.17 N ATOM 409 CA LYS A 28 -5.858 6.411 -4.392 1.00 0.21 C ATOM 410 C LYS A 28 -5.185 6.866 -3.092 1.00 0.19 C ATOM 411 O LYS A 28 -4.341 7.740 -3.090 1.00 0.23 O ATOM 412 CB LYS A 28 -7.249 7.045 -4.485 1.00 0.28 C ATOM 413 CG LYS A 28 -7.131 8.573 -4.469 1.00 1.25 C ATOM 414 CD LYS A 28 -8.516 9.205 -4.675 1.00 1.32 C ATOM 415 CE LYS A 28 -9.376 9.054 -3.409 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.997 7.700 -3.382 1.00 2.67 N ATOM 0 H LYS A 28 -6.966 4.588 -4.412 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.241 6.720 -5.236 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.745 6.720 -5.399 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.866 6.711 -3.651 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.708 8.904 -3.521 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.451 8.902 -5.254 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.406 10.261 -4.922 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.016 8.730 -5.519 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -8.761 9.201 -2.521 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.151 9.820 -3.391 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.020 7.790 -3.218 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.833 7.224 -4.292 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.572 7.139 -2.616 1.00 2.67 H new ATOM 430 N VAL A 29 -5.581 6.304 -1.984 1.00 0.18 N ATOM 431 CA VAL A 29 -5.000 6.728 -0.676 1.00 0.18 C ATOM 432 C VAL A 29 -3.531 6.306 -0.564 1.00 0.15 C ATOM 433 O VAL A 29 -2.665 7.114 -0.291 1.00 0.18 O ATOM 434 CB VAL A 29 -5.807 6.071 0.448 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.212 6.434 1.809 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.257 6.560 0.382 1.00 0.23 C ATOM 0 H VAL A 29 -6.284 5.567 -1.926 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.047 7.814 -0.600 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.773 4.989 0.324 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.795 5.961 2.599 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.181 6.085 1.860 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.235 7.516 1.939 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.835 6.094 1.181 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.281 7.643 0.500 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.688 6.291 -0.582 1.00 0.23 H new ATOM 446 N PHE A 30 -3.244 5.050 -0.748 1.00 0.10 N ATOM 447 CA PHE A 30 -1.831 4.587 -0.623 1.00 0.09 C ATOM 448 C PHE A 30 -0.945 5.253 -1.681 1.00 0.10 C ATOM 449 O PHE A 30 0.189 5.600 -1.417 1.00 0.15 O ATOM 450 CB PHE A 30 -1.748 3.062 -0.789 1.00 0.10 C ATOM 451 CG PHE A 30 -2.218 2.359 0.473 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.566 2.580 1.698 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.297 1.466 0.414 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.995 1.913 2.850 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.723 0.802 1.573 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.072 1.025 2.788 1.00 0.10 C ATOM 0 H PHE A 30 -3.922 4.324 -0.979 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.477 4.866 0.370 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.360 2.749 -1.635 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.722 2.771 -1.013 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.733 3.265 1.750 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.801 1.289 -0.525 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.492 2.085 3.790 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.556 0.117 1.526 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.401 0.511 3.679 1.00 0.10 H new ATOM 466 N LYS A 31 -1.434 5.424 -2.876 1.00 0.10 N ATOM 467 CA LYS A 31 -0.585 6.052 -3.926 1.00 0.12 C ATOM 468 C LYS A 31 -0.203 7.472 -3.506 1.00 0.13 C ATOM 469 O LYS A 31 0.928 7.887 -3.662 1.00 0.16 O ATOM 470 CB LYS A 31 -1.343 6.090 -5.261 1.00 0.13 C ATOM 471 CG LYS A 31 -0.397 6.518 -6.400 1.00 0.21 C ATOM 472 CD LYS A 31 0.395 5.310 -6.923 1.00 0.67 C ATOM 473 CE LYS A 31 1.328 5.757 -8.051 1.00 1.32 C ATOM 474 NZ LYS A 31 2.343 4.695 -8.300 1.00 2.07 N ATOM 0 H LYS A 31 -2.374 5.160 -3.170 1.00 0.10 H new ATOM 0 HA LYS A 31 0.322 5.460 -4.049 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.762 5.107 -5.477 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.179 6.786 -5.193 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.973 6.962 -7.212 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.291 7.284 -6.041 1.00 0.21 H new ATOM 0 HD2 LYS A 31 0.974 4.864 -6.114 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.289 4.543 -7.286 1.00 0.67 H new ATOM 0 HE2 LYS A 31 0.755 5.948 -8.958 1.00 1.32 H new ATOM 0 HE3 LYS A 31 1.821 6.691 -7.782 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 3.269 5.134 -8.477 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 2.408 4.075 -7.468 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 2.062 4.133 -9.129 1.00 2.07 H new ATOM 488 N GLN A 32 -1.124 8.225 -2.968 1.00 0.13 N ATOM 489 CA GLN A 32 -0.785 9.610 -2.540 1.00 0.16 C ATOM 490 C GLN A 32 0.186 9.533 -1.365 1.00 0.16 C ATOM 491 O GLN A 32 1.155 10.264 -1.293 1.00 0.19 O ATOM 492 CB GLN A 32 -2.065 10.339 -2.111 1.00 0.19 C ATOM 493 CG GLN A 32 -1.737 11.775 -1.680 1.00 0.28 C ATOM 494 CD GLN A 32 -1.178 12.554 -2.872 1.00 1.02 C ATOM 495 OE1 GLN A 32 -0.164 13.215 -2.759 1.00 1.84 O ATOM 496 NE2 GLN A 32 -1.799 12.503 -4.018 1.00 1.77 N ATOM 0 H GLN A 32 -2.091 7.942 -2.807 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.325 10.156 -3.363 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.778 10.353 -2.935 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.539 9.804 -1.288 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.634 12.265 -1.301 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.011 11.765 -0.867 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.650 11.948 -4.113 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -1.434 13.018 -4.819 1.00 1.77 H new ATOM 505 N TYR A 33 -0.069 8.650 -0.443 1.00 0.14 N ATOM 506 CA TYR A 33 0.832 8.512 0.730 1.00 0.15 C ATOM 507 C TYR A 33 2.235 8.148 0.249 1.00 0.16 C ATOM 508 O TYR A 33 3.215 8.738 0.658 1.00 0.19 O ATOM 509 CB TYR A 33 0.292 7.416 1.652 1.00 0.17 C ATOM 510 CG TYR A 33 1.198 7.263 2.849 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.272 6.368 2.807 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.959 8.016 4.006 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.108 6.226 3.919 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.794 7.874 5.118 1.00 0.24 C ATOM 515 CZ TYR A 33 2.869 6.978 5.074 1.00 0.26 C ATOM 516 OH TYR A 33 3.694 6.836 6.171 1.00 0.30 O ATOM 0 H TYR A 33 -0.867 8.015 -0.452 1.00 0.14 H new ATOM 0 HA TYR A 33 0.876 9.453 1.279 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.717 7.667 1.978 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.227 6.472 1.111 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.456 5.786 1.916 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.129 8.707 4.039 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.938 5.536 3.886 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.610 8.455 6.010 1.00 0.24 H new ATOM 0 HH TYR A 33 3.390 7.431 6.888 1.00 0.30 H new ATOM 526 N ALA A 34 2.339 7.187 -0.626 1.00 0.15 N ATOM 527 CA ALA A 34 3.681 6.794 -1.141 1.00 0.18 C ATOM 528 C ALA A 34 4.297 7.974 -1.897 1.00 0.20 C ATOM 529 O ALA A 34 5.468 8.268 -1.760 1.00 0.25 O ATOM 530 CB ALA A 34 3.540 5.588 -2.075 1.00 0.20 C ATOM 0 H ALA A 34 1.555 6.657 -1.006 1.00 0.15 H new ATOM 0 HA ALA A 34 4.330 6.522 -0.308 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.522 5.302 -2.451 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.104 4.753 -1.527 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.893 5.850 -2.913 1.00 0.20 H new ATOM 536 N ASN A 35 3.516 8.650 -2.699 1.00 0.20 N ATOM 537 CA ASN A 35 4.061 9.805 -3.464 1.00 0.25 C ATOM 538 C ASN A 35 4.570 10.858 -2.482 1.00 0.26 C ATOM 539 O ASN A 35 5.623 11.435 -2.664 1.00 0.33 O ATOM 540 CB ASN A 35 2.959 10.408 -4.336 1.00 0.29 C ATOM 541 CG ASN A 35 2.617 9.441 -5.470 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.467 9.295 -5.834 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.574 8.765 -6.046 1.00 1.23 N ATOM 0 H ASN A 35 2.528 8.451 -2.855 1.00 0.20 H new ATOM 0 HA ASN A 35 4.880 9.470 -4.101 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.072 10.607 -3.734 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.287 11.363 -4.745 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.356 8.115 -6.801 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.540 8.887 -5.741 1.00 1.23 H new ATOM 550 N ASP A 36 3.831 11.111 -1.435 1.00 0.26 N ATOM 551 CA ASP A 36 4.278 12.124 -0.442 1.00 0.30 C ATOM 552 C ASP A 36 5.592 11.660 0.183 1.00 0.32 C ATOM 553 O ASP A 36 6.354 12.450 0.707 1.00 0.45 O ATOM 554 CB ASP A 36 3.216 12.287 0.649 1.00 0.38 C ATOM 555 CG ASP A 36 1.983 12.977 0.061 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.117 13.592 -0.984 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.925 12.873 0.662 1.00 1.29 O ATOM 0 H ASP A 36 2.940 10.660 -1.227 1.00 0.26 H new ATOM 0 HA ASP A 36 4.424 13.084 -0.938 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.942 11.313 1.054 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.615 12.875 1.476 1.00 0.38 H new ATOM 562 N ASN A 37 5.867 10.382 0.127 1.00 0.33 N ATOM 563 CA ASN A 37 7.136 9.850 0.708 1.00 0.40 C ATOM 564 C ASN A 37 8.157 9.638 -0.410 1.00 0.42 C ATOM 565 O ASN A 37 9.212 9.075 -0.198 1.00 0.59 O ATOM 566 CB ASN A 37 6.856 8.512 1.397 1.00 0.43 C ATOM 567 CG ASN A 37 6.067 8.754 2.686 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.163 9.808 3.281 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.286 7.815 3.147 1.00 0.59 N ATOM 0 H ASN A 37 5.263 9.680 -0.299 1.00 0.33 H new ATOM 0 HA ASN A 37 7.531 10.561 1.434 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.292 7.859 0.731 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.794 8.004 1.622 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.757 7.967 4.006 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.204 6.929 2.648 1.00 0.59 H new ATOM 576 N GLY A 38 7.865 10.096 -1.599 1.00 0.32 N ATOM 577 CA GLY A 38 8.832 9.931 -2.721 1.00 0.38 C ATOM 578 C GLY A 38 9.072 8.446 -2.997 1.00 0.39 C ATOM 579 O GLY A 38 10.166 8.046 -3.339 1.00 0.72 O ATOM 0 H GLY A 38 6.999 10.577 -1.840 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.447 10.417 -3.617 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.774 10.419 -2.473 1.00 0.38 H new ATOM 583 N VAL A 39 8.060 7.623 -2.854 1.00 0.24 N ATOM 584 CA VAL A 39 8.224 6.155 -3.111 1.00 0.22 C ATOM 585 C VAL A 39 7.439 5.757 -4.363 1.00 0.25 C ATOM 586 O VAL A 39 6.261 6.029 -4.483 1.00 0.40 O ATOM 587 CB VAL A 39 7.694 5.368 -1.911 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.860 3.870 -2.171 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.488 5.751 -0.660 1.00 0.32 C ATOM 0 H VAL A 39 7.122 7.906 -2.569 1.00 0.24 H new ATOM 0 HA VAL A 39 9.280 5.932 -3.261 1.00 0.22 H new ATOM 0 HB VAL A 39 6.639 5.601 -1.763 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.483 3.308 -1.316 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.300 3.592 -3.064 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.915 3.641 -2.318 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.111 5.191 0.196 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.542 5.516 -0.812 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.378 6.819 -0.472 1.00 0.32 H new ATOM 599 N ASP A 40 8.088 5.085 -5.280 1.00 0.27 N ATOM 600 CA ASP A 40 7.408 4.616 -6.529 1.00 0.29 C ATOM 601 C ASP A 40 7.322 3.089 -6.479 1.00 0.26 C ATOM 602 O ASP A 40 6.450 2.538 -5.854 1.00 0.36 O ATOM 603 CB ASP A 40 8.212 5.059 -7.756 1.00 0.39 C ATOM 604 CG ASP A 40 7.484 4.616 -9.028 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.452 3.424 -9.284 1.00 1.33 O ATOM 606 OD2 ASP A 40 6.972 5.477 -9.724 1.00 1.21 O ATOM 0 H ASP A 40 9.075 4.837 -5.216 1.00 0.27 H new ATOM 0 HA ASP A 40 6.408 5.045 -6.601 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.335 6.142 -7.752 1.00 0.39 H new ATOM 0 HB3 ASP A 40 9.211 4.625 -7.726 1.00 0.39 H new ATOM 611 N GLY A 41 8.243 2.406 -7.102 1.00 0.20 N ATOM 612 CA GLY A 41 8.264 0.917 -7.062 1.00 0.22 C ATOM 613 C GLY A 41 7.091 0.307 -7.819 1.00 0.18 C ATOM 614 O GLY A 41 6.107 0.956 -8.114 1.00 0.26 O ATOM 0 H GLY A 41 8.996 2.826 -7.647 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.199 0.556 -7.491 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.239 0.582 -6.025 1.00 0.22 H new ATOM 618 N GLU A 42 7.194 -0.962 -8.106 1.00 0.13 N ATOM 619 CA GLU A 42 6.092 -1.661 -8.810 1.00 0.15 C ATOM 620 C GLU A 42 4.973 -1.874 -7.801 1.00 0.14 C ATOM 621 O GLU A 42 5.223 -2.216 -6.663 1.00 0.18 O ATOM 622 CB GLU A 42 6.592 -3.011 -9.320 1.00 0.21 C ATOM 623 CG GLU A 42 7.583 -2.787 -10.464 1.00 0.31 C ATOM 624 CD GLU A 42 8.149 -4.132 -10.923 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.892 -5.119 -10.255 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.833 -4.150 -11.933 1.00 2.07 O ATOM 0 H GLU A 42 8.000 -1.544 -7.880 1.00 0.13 H new ATOM 0 HA GLU A 42 5.738 -1.077 -9.660 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.072 -3.563 -8.511 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.753 -3.616 -9.664 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.087 -2.287 -11.296 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.391 -2.134 -10.136 1.00 0.31 H new ATOM 633 N TRP A 43 3.744 -1.656 -8.187 1.00 0.13 N ATOM 634 CA TRP A 43 2.611 -1.821 -7.228 1.00 0.11 C ATOM 635 C TRP A 43 1.914 -3.161 -7.433 1.00 0.11 C ATOM 636 O TRP A 43 1.624 -3.565 -8.542 1.00 0.13 O ATOM 637 CB TRP A 43 1.609 -0.691 -7.460 1.00 0.12 C ATOM 638 CG TRP A 43 2.172 0.581 -6.923 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.037 1.391 -7.575 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.927 1.195 -5.629 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.335 2.471 -6.760 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.671 2.394 -5.549 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.133 0.828 -4.532 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.627 3.202 -4.410 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.085 1.635 -3.387 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.829 2.820 -3.326 1.00 0.12 C ATOM 0 H TRP A 43 3.474 -1.370 -9.128 1.00 0.13 H new ATOM 0 HA TRP A 43 3.000 -1.789 -6.210 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.398 -0.589 -8.524 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.664 -0.920 -6.968 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.430 1.224 -8.567 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.966 3.229 -7.021 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.554 -0.083 -4.570 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.204 4.114 -4.367 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.471 1.342 -2.548 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.787 3.439 -2.442 1.00 0.12 H new ATOM 657 N THR A 44 1.621 -3.840 -6.356 1.00 0.10 N ATOM 658 CA THR A 44 0.913 -5.153 -6.444 1.00 0.10 C ATOM 659 C THR A 44 -0.184 -5.175 -5.379 1.00 0.11 C ATOM 660 O THR A 44 -0.063 -4.548 -4.345 1.00 0.22 O ATOM 661 CB THR A 44 1.901 -6.292 -6.181 1.00 0.12 C ATOM 662 OG1 THR A 44 2.337 -6.238 -4.830 1.00 0.22 O ATOM 663 CG2 THR A 44 3.106 -6.152 -7.112 1.00 0.22 C ATOM 0 H THR A 44 1.844 -3.538 -5.408 1.00 0.10 H new ATOM 0 HA THR A 44 0.483 -5.282 -7.437 1.00 0.10 H new ATOM 0 HB THR A 44 1.410 -7.247 -6.367 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.684 -5.343 -4.634 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.808 -6.964 -6.923 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.772 -6.195 -8.149 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.598 -5.197 -6.929 1.00 0.22 H new ATOM 671 N TYR A 45 -1.260 -5.879 -5.627 1.00 0.09 N ATOM 672 CA TYR A 45 -2.379 -5.934 -4.634 1.00 0.09 C ATOM 673 C TYR A 45 -2.861 -7.375 -4.483 1.00 0.10 C ATOM 674 O TYR A 45 -3.045 -8.086 -5.452 1.00 0.10 O ATOM 675 CB TYR A 45 -3.535 -5.053 -5.122 1.00 0.10 C ATOM 676 CG TYR A 45 -4.727 -5.219 -4.200 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.627 -4.840 -2.858 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.926 -5.758 -4.687 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.724 -4.996 -2.000 1.00 0.11 C ATOM 680 CE2 TYR A 45 -7.022 -5.915 -3.831 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.921 -5.535 -2.488 1.00 0.11 C ATOM 682 OH TYR A 45 -8.003 -5.690 -1.644 1.00 0.12 O ATOM 0 H TYR A 45 -1.413 -6.421 -6.478 1.00 0.09 H new ATOM 0 HA TYR A 45 -2.027 -5.571 -3.669 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.224 -4.009 -5.146 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.810 -5.327 -6.141 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.703 -4.426 -2.482 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -6.004 -6.052 -5.723 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.646 -4.701 -0.964 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.946 -6.329 -4.207 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.754 -6.076 -2.142 1.00 0.12 H new ATOM 692 N ASP A 46 -3.067 -7.803 -3.263 1.00 0.10 N ATOM 693 CA ASP A 46 -3.542 -9.200 -3.006 1.00 0.12 C ATOM 694 C ASP A 46 -4.947 -9.153 -2.403 1.00 0.13 C ATOM 695 O ASP A 46 -5.136 -8.746 -1.273 1.00 0.19 O ATOM 696 CB ASP A 46 -2.592 -9.880 -2.022 1.00 0.13 C ATOM 697 CG ASP A 46 -2.923 -11.371 -1.942 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.028 -11.732 -2.313 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.066 -12.126 -1.513 1.00 0.21 O ATOM 0 H ASP A 46 -2.925 -7.239 -2.425 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.564 -9.759 -3.941 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.559 -9.742 -2.343 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.683 -9.423 -1.037 1.00 0.13 H new ATOM 704 N ASP A 47 -5.934 -9.570 -3.146 1.00 0.17 N ATOM 705 CA ASP A 47 -7.328 -9.560 -2.624 1.00 0.20 C ATOM 706 C ASP A 47 -7.467 -10.582 -1.494 1.00 0.22 C ATOM 707 O ASP A 47 -8.271 -10.424 -0.597 1.00 0.31 O ATOM 708 CB ASP A 47 -8.298 -9.916 -3.751 1.00 0.26 C ATOM 709 CG ASP A 47 -9.736 -9.692 -3.280 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.924 -9.487 -2.091 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.625 -9.729 -4.113 1.00 1.14 O ATOM 0 H ASP A 47 -5.833 -9.920 -4.099 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.559 -8.566 -2.242 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -8.092 -9.303 -4.629 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.160 -10.955 -4.049 1.00 0.26 H new ATOM 716 N ALA A 48 -6.698 -11.636 -1.534 1.00 0.21 N ATOM 717 CA ALA A 48 -6.796 -12.673 -0.467 1.00 0.23 C ATOM 718 C ALA A 48 -6.361 -12.088 0.879 1.00 0.22 C ATOM 719 O ALA A 48 -6.954 -12.364 1.902 1.00 0.30 O ATOM 720 CB ALA A 48 -5.883 -13.849 -0.824 1.00 0.29 C ATOM 0 H ALA A 48 -6.006 -11.824 -2.259 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.829 -13.011 -0.391 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.950 -14.611 -0.047 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.194 -14.275 -1.778 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.853 -13.500 -0.901 1.00 0.29 H new ATOM 726 N THR A 49 -5.324 -11.287 0.887 1.00 0.19 N ATOM 727 CA THR A 49 -4.833 -10.684 2.168 1.00 0.21 C ATOM 728 C THR A 49 -5.167 -9.191 2.207 1.00 0.18 C ATOM 729 O THR A 49 -4.870 -8.508 3.167 1.00 0.20 O ATOM 730 CB THR A 49 -3.315 -10.860 2.258 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.696 -10.176 1.177 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.966 -12.348 2.188 1.00 0.42 C ATOM 0 H THR A 49 -4.793 -11.023 0.057 1.00 0.19 H new ATOM 0 HA THR A 49 -5.318 -11.183 3.007 1.00 0.21 H new ATOM 0 HB THR A 49 -2.957 -10.449 3.202 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.724 -10.286 1.234 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.885 -12.472 2.252 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.441 -12.873 3.017 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.323 -12.761 1.245 1.00 0.42 H new ATOM 740 N LYS A 50 -5.782 -8.674 1.177 1.00 0.15 N ATOM 741 CA LYS A 50 -6.126 -7.220 1.175 1.00 0.14 C ATOM 742 C LYS A 50 -4.883 -6.421 1.577 1.00 0.13 C ATOM 743 O LYS A 50 -4.937 -5.493 2.366 1.00 0.16 O ATOM 744 CB LYS A 50 -7.272 -6.965 2.155 1.00 0.18 C ATOM 745 CG LYS A 50 -8.537 -7.636 1.615 1.00 0.29 C ATOM 746 CD LYS A 50 -9.702 -7.398 2.576 1.00 0.81 C ATOM 747 CE LYS A 50 -10.958 -8.073 2.025 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.335 -7.439 0.732 1.00 2.16 N ATOM 0 H LYS A 50 -6.060 -9.190 0.342 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.447 -6.907 0.181 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -7.024 -7.363 3.139 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.435 -5.894 2.276 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.779 -7.237 0.630 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.368 -8.706 1.492 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.463 -7.798 3.561 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.874 -6.329 2.699 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.778 -9.138 1.881 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.776 -7.982 2.739 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.343 -7.611 0.542 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.162 -6.415 0.784 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.763 -7.848 -0.035 1.00 2.16 H new ATOM 762 N THR A 51 -3.758 -6.812 1.042 1.00 0.11 N ATOM 763 CA THR A 51 -2.469 -6.132 1.376 1.00 0.11 C ATOM 764 C THR A 51 -1.846 -5.554 0.108 1.00 0.09 C ATOM 765 O THR A 51 -1.686 -6.234 -0.885 1.00 0.09 O ATOM 766 CB THR A 51 -1.507 -7.158 1.983 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.081 -7.702 3.163 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.180 -6.480 2.326 1.00 0.23 C ATOM 0 H THR A 51 -3.674 -7.583 0.379 1.00 0.11 H new ATOM 0 HA THR A 51 -2.657 -5.327 2.086 1.00 0.11 H new ATOM 0 HB THR A 51 -1.327 -7.956 1.263 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.981 -8.036 2.965 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.502 -7.213 2.758 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.261 -6.064 1.420 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.355 -5.680 3.045 1.00 0.23 H new ATOM 776 N PHE A 52 -1.462 -4.308 0.151 1.00 0.07 N ATOM 777 CA PHE A 52 -0.808 -3.672 -1.030 1.00 0.07 C ATOM 778 C PHE A 52 0.700 -3.705 -0.786 1.00 0.07 C ATOM 779 O PHE A 52 1.144 -3.453 0.314 1.00 0.09 O ATOM 780 CB PHE A 52 -1.248 -2.204 -1.137 1.00 0.07 C ATOM 781 CG PHE A 52 -2.645 -2.093 -1.698 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.832 -1.986 -3.081 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.749 -2.065 -0.837 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.124 -1.850 -3.604 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.041 -1.936 -1.361 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.228 -1.825 -2.745 1.00 0.09 C ATOM 0 H PHE A 52 -1.574 -3.697 0.960 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.080 -4.199 -1.945 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.210 -1.738 -0.153 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.553 -1.659 -1.775 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.980 -2.008 -3.745 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.604 -2.143 0.230 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.268 -1.764 -4.671 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.894 -1.922 -0.698 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.224 -1.720 -3.149 1.00 0.09 H new ATOM 796 N THR A 53 1.500 -4.008 -1.775 1.00 0.07 N ATOM 797 CA THR A 53 2.983 -4.044 -1.564 1.00 0.08 C ATOM 798 C THR A 53 3.658 -3.266 -2.688 1.00 0.09 C ATOM 799 O THR A 53 3.363 -3.453 -3.852 1.00 0.13 O ATOM 800 CB THR A 53 3.467 -5.497 -1.583 1.00 0.10 C ATOM 801 OG1 THR A 53 2.764 -6.243 -0.599 1.00 0.14 O ATOM 802 CG2 THR A 53 4.967 -5.539 -1.283 1.00 0.12 C ATOM 0 H THR A 53 1.193 -4.233 -2.721 1.00 0.07 H new ATOM 0 HA THR A 53 3.233 -3.596 -0.602 1.00 0.08 H new ATOM 0 HB THR A 53 3.282 -5.929 -2.566 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.072 -7.173 -0.612 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.312 -6.573 -1.296 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.505 -4.967 -2.039 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.154 -5.107 -0.300 1.00 0.12 H new ATOM 810 N VAL A 54 4.571 -2.402 -2.337 1.00 0.09 N ATOM 811 CA VAL A 54 5.304 -1.595 -3.361 1.00 0.10 C ATOM 812 C VAL A 54 6.802 -1.903 -3.222 1.00 0.11 C ATOM 813 O VAL A 54 7.354 -1.815 -2.142 1.00 0.11 O ATOM 814 CB VAL A 54 5.015 -0.102 -3.114 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.883 0.444 -1.975 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.290 0.699 -4.385 1.00 0.12 C ATOM 0 H VAL A 54 4.845 -2.217 -1.372 1.00 0.09 H new ATOM 0 HA VAL A 54 4.982 -1.843 -4.372 1.00 0.10 H new ATOM 0 HB VAL A 54 3.966 -0.003 -2.834 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.659 1.500 -1.821 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.672 -0.109 -1.060 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.936 0.330 -2.233 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.083 1.754 -4.202 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.335 0.578 -4.672 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.649 0.338 -5.189 1.00 0.12 H new ATOM 826 N THR A 55 7.458 -2.285 -4.297 1.00 0.12 N ATOM 827 CA THR A 55 8.918 -2.627 -4.214 1.00 0.14 C ATOM 828 C THR A 55 9.745 -1.733 -5.143 1.00 0.14 C ATOM 829 O THR A 55 9.476 -1.622 -6.322 1.00 0.18 O ATOM 830 CB THR A 55 9.108 -4.085 -4.637 1.00 0.18 C ATOM 831 OG1 THR A 55 8.366 -4.926 -3.765 1.00 0.29 O ATOM 832 CG2 THR A 55 10.591 -4.457 -4.566 1.00 0.21 C ATOM 0 H THR A 55 7.046 -2.374 -5.226 1.00 0.12 H new ATOM 0 HA THR A 55 9.255 -2.472 -3.189 1.00 0.14 H new ATOM 0 HB THR A 55 8.756 -4.214 -5.660 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.484 -5.861 -4.034 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.720 -5.496 -4.868 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.161 -3.811 -5.234 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.950 -4.329 -3.545 1.00 0.21 H new ATOM 840 N GLU A 56 10.766 -1.110 -4.612 1.00 0.13 N ATOM 841 CA GLU A 56 11.645 -0.232 -5.441 1.00 0.15 C ATOM 842 C GLU A 56 12.834 -1.044 -5.959 1.00 0.18 C ATOM 843 O GLU A 56 13.689 -1.384 -5.157 1.00 1.12 O ATOM 844 CB GLU A 56 12.145 0.930 -4.582 1.00 0.18 C ATOM 845 CG GLU A 56 10.984 1.885 -4.300 1.00 0.22 C ATOM 846 CD GLU A 56 9.951 1.185 -3.414 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.338 0.293 -2.678 1.00 1.84 O ATOM 848 OE2 GLU A 56 8.790 1.547 -3.495 1.00 1.95 O ATOM 849 OXT GLU A 56 12.870 -1.312 -7.148 1.00 1.10 O ATOM 0 H GLU A 56 11.030 -1.173 -3.629 1.00 0.13 H new ATOM 0 HA GLU A 56 11.083 0.159 -6.289 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.558 0.554 -3.646 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.949 1.458 -5.096 1.00 0.18 H new ATOM 0 HG2 GLU A 56 11.351 2.785 -3.807 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.522 2.200 -5.236 1.00 0.22 H new