USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=16 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 17 THR OG1 : rot 129:sc= 0.926 USER MOD Set 1.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 ASN : amide:sc= 0.887 K(o=1.9,f=-3.7) USER MOD Set 2.2: A 14 LYS NZ :NH3+ -135:sc= 1.04 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 31:sc= 0.514 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -136:sc= 1.27 (180deg=1.14) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 106:sc= 0.828 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 36 ASN : amide:sc= -0.0565 X(o=-0.057,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.3!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 145:sc= 1.22 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -11.177 -0.780 4.609 1.00 0.00 N ATOM 26 CA THR A 3 -9.858 -0.322 4.989 1.00 0.00 C ATOM 27 C THR A 3 -8.862 -1.132 4.156 1.00 0.00 C ATOM 28 O THR A 3 -8.885 -2.364 4.196 1.00 0.00 O ATOM 29 CB THR A 3 -9.648 -0.538 6.505 1.00 0.00 C ATOM 30 OG1 THR A 3 -10.867 -0.526 7.244 1.00 0.00 O ATOM 31 CG2 THR A 3 -8.692 0.496 7.097 1.00 0.00 C ATOM 0 HA THR A 3 -9.723 0.743 4.801 1.00 0.00 H new ATOM 0 HB THR A 3 -9.208 -1.531 6.595 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.594 -0.865 6.681 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.571 0.310 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.723 0.421 6.603 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.099 1.496 6.947 1.00 0.00 H new ATOM 39 N TYR A 4 -8.004 -0.465 3.386 1.00 0.00 N ATOM 40 CA TYR A 4 -7.011 -1.149 2.573 1.00 0.00 C ATOM 41 C TYR A 4 -5.758 -1.165 3.440 1.00 0.00 C ATOM 42 O TYR A 4 -5.236 -0.105 3.809 1.00 0.00 O ATOM 43 CB TYR A 4 -6.748 -0.424 1.244 1.00 0.00 C ATOM 44 CG TYR A 4 -7.840 -0.516 0.192 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.938 -1.666 -0.615 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.734 0.555 -0.012 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.937 -1.765 -1.600 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.733 0.465 -1.001 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.845 -0.701 -1.794 1.00 0.00 C ATOM 50 OH TYR A 4 -10.840 -0.801 -2.715 1.00 0.00 O ATOM 0 H TYR A 4 -7.980 0.552 3.311 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.344 -2.148 2.291 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.571 0.630 1.460 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.828 -0.821 0.816 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.240 -2.479 -0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.653 1.447 0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.010 -2.655 -2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.415 1.288 -1.154 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.371 0.023 -2.714 1.00 0.00 H new ATOM 60 N LYS A 5 -5.348 -2.362 3.862 1.00 0.00 N ATOM 61 CA LYS A 5 -4.157 -2.529 4.682 1.00 0.00 C ATOM 62 C LYS A 5 -2.974 -2.330 3.748 1.00 0.00 C ATOM 63 O LYS A 5 -2.942 -2.970 2.696 1.00 0.00 O ATOM 64 CB LYS A 5 -4.123 -3.921 5.336 1.00 0.00 C ATOM 65 CG LYS A 5 -5.358 -4.197 6.213 1.00 0.00 C ATOM 66 CD LYS A 5 -5.346 -5.583 6.865 1.00 0.00 C ATOM 67 CE LYS A 5 -4.154 -5.747 7.811 1.00 0.00 C ATOM 68 NZ LYS A 5 -4.150 -7.069 8.458 1.00 0.00 N ATOM 0 H LYS A 5 -5.831 -3.234 3.645 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.137 -1.811 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.058 -4.682 4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.223 -4.010 5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.417 -3.438 6.993 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.256 -4.099 5.603 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.274 -5.735 7.417 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.306 -6.350 6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.227 -5.611 7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.185 -4.969 8.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.328 -7.143 9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.024 -7.188 9.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.095 -7.811 7.731 1.00 0.00 H new ATOM 82 N LEU A 6 -2.055 -1.435 4.095 1.00 0.00 N ATOM 83 CA LEU A 6 -0.874 -1.133 3.305 1.00 0.00 C ATOM 84 C LEU A 6 0.292 -1.883 3.924 1.00 0.00 C ATOM 85 O LEU A 6 0.599 -1.686 5.102 1.00 0.00 O ATOM 86 CB LEU A 6 -0.614 0.384 3.303 1.00 0.00 C ATOM 87 CG LEU A 6 0.301 0.914 2.180 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.629 0.176 1.987 1.00 0.00 C ATOM 89 CD2 LEU A 6 -0.430 0.889 0.839 1.00 0.00 C ATOM 0 H LEU A 6 -2.115 -0.888 4.954 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.009 -1.442 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.574 0.896 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.174 0.658 4.262 1.00 0.00 H new ATOM 0 HG LEU A 6 0.546 1.923 2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.186 0.637 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.214 0.234 2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.433 -0.869 1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.230 1.266 0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.723 -0.134 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.319 1.517 0.897 1.00 0.00 H new ATOM 101 N ILE A 7 0.914 -2.766 3.149 1.00 0.00 N ATOM 102 CA ILE A 7 2.057 -3.553 3.570 1.00 0.00 C ATOM 103 C ILE A 7 3.180 -3.144 2.625 1.00 0.00 C ATOM 104 O ILE A 7 3.063 -3.272 1.405 1.00 0.00 O ATOM 105 CB ILE A 7 1.767 -5.071 3.571 1.00 0.00 C ATOM 106 CG1 ILE A 7 0.576 -5.477 4.468 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.017 -5.824 4.066 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.789 -5.302 3.790 1.00 0.00 C ATOM 0 H ILE A 7 0.627 -2.955 2.189 1.00 0.00 H new ATOM 0 HA ILE A 7 2.329 -3.358 4.607 1.00 0.00 H new ATOM 0 HB ILE A 7 1.507 -5.334 2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.694 -6.519 4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.599 -4.881 5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.819 -6.896 4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.856 -5.612 3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.262 -5.498 5.077 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.578 -5.606 4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.928 -4.256 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.831 -5.920 2.893 1.00 0.00 H new ATOM 120 N LEU A 8 4.213 -2.535 3.190 1.00 0.00 N ATOM 121 CA LEU A 8 5.396 -2.079 2.490 1.00 0.00 C ATOM 122 C LEU A 8 6.369 -3.248 2.629 1.00 0.00 C ATOM 123 O LEU A 8 6.698 -3.644 3.754 1.00 0.00 O ATOM 124 CB LEU A 8 5.901 -0.773 3.140 1.00 0.00 C ATOM 125 CG LEU A 8 6.267 0.347 2.159 1.00 0.00 C ATOM 126 CD1 LEU A 8 5.080 0.871 1.347 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.871 1.517 2.949 1.00 0.00 C ATOM 0 H LEU A 8 4.247 -2.339 4.190 1.00 0.00 H new ATOM 0 HA LEU A 8 5.241 -1.832 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.132 -0.403 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.777 -1.003 3.746 1.00 0.00 H new ATOM 0 HG LEU A 8 6.975 -0.079 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.418 1.661 0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.651 0.057 0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.324 1.269 2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.136 2.321 2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.142 1.883 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.764 1.179 3.474 1.00 0.00 H new ATOM 139 N ASN A 9 6.758 -3.859 1.512 1.00 0.00 N ATOM 140 CA ASN A 9 7.668 -4.992 1.470 1.00 0.00 C ATOM 141 C ASN A 9 8.790 -4.665 0.488 1.00 0.00 C ATOM 142 O ASN A 9 8.504 -4.465 -0.689 1.00 0.00 O ATOM 143 CB ASN A 9 6.890 -6.245 1.053 1.00 0.00 C ATOM 144 CG ASN A 9 7.869 -7.371 0.813 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.670 -7.691 1.686 1.00 0.00 O ATOM 146 ND2 ASN A 9 7.837 -7.982 -0.351 1.00 0.00 N ATOM 0 H ASN A 9 6.438 -3.569 0.588 1.00 0.00 H new ATOM 0 HA ASN A 9 8.108 -5.186 2.448 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.179 -6.523 1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.313 -6.048 0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.488 -8.742 -0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.161 -7.696 -1.059 1.00 0.00 H new ATOM 153 N GLY A 10 10.046 -4.580 0.937 1.00 0.00 N ATOM 154 CA GLY A 10 11.153 -4.248 0.049 1.00 0.00 C ATOM 155 C GLY A 10 12.481 -4.878 0.434 1.00 0.00 C ATOM 156 O GLY A 10 12.562 -5.720 1.336 1.00 0.00 O ATOM 0 H GLY A 10 10.316 -4.737 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.897 -4.561 -0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.272 -3.165 0.027 1.00 0.00 H new ATOM 160 N LYS A 11 13.531 -4.449 -0.279 1.00 0.00 N ATOM 161 CA LYS A 11 14.898 -4.936 -0.109 1.00 0.00 C ATOM 162 C LYS A 11 15.701 -4.325 1.036 1.00 0.00 C ATOM 163 O LYS A 11 16.772 -4.865 1.315 1.00 0.00 O ATOM 164 CB LYS A 11 15.672 -4.842 -1.440 1.00 0.00 C ATOM 165 CG LYS A 11 16.441 -3.541 -1.748 1.00 0.00 C ATOM 166 CD LYS A 11 15.588 -2.299 -2.034 1.00 0.00 C ATOM 167 CE LYS A 11 16.476 -1.247 -2.717 1.00 0.00 C ATOM 168 NZ LYS A 11 15.718 -0.060 -3.156 1.00 0.00 N ATOM 0 H LYS A 11 13.447 -3.738 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 11 14.777 -5.977 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.386 -5.665 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.962 -5.008 -2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.093 -3.321 -0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.085 -3.720 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.745 -2.557 -2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.174 -1.902 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.261 -0.937 -2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.969 -1.698 -3.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.019 0.210 -4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.702 -0.280 -3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.898 0.728 -2.502 1.00 0.00 H new ATOM 182 N THR A 12 15.256 -3.240 1.672 1.00 0.00 N ATOM 183 CA THR A 12 16.025 -2.641 2.768 1.00 0.00 C ATOM 184 C THR A 12 15.210 -2.473 4.049 1.00 0.00 C ATOM 185 O THR A 12 15.782 -2.513 5.144 1.00 0.00 O ATOM 186 CB THR A 12 16.604 -1.286 2.320 1.00 0.00 C ATOM 187 OG1 THR A 12 17.262 -1.365 1.068 1.00 0.00 O ATOM 188 CG2 THR A 12 17.610 -0.735 3.339 1.00 0.00 C ATOM 0 H THR A 12 14.381 -2.763 1.453 1.00 0.00 H new ATOM 0 HA THR A 12 16.835 -3.331 3.005 1.00 0.00 H new ATOM 0 HB THR A 12 15.745 -0.620 2.238 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.611 -0.482 0.825 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.997 0.222 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.115 -0.596 4.300 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.434 -1.439 3.454 1.00 0.00 H new ATOM 196 N LEU A 13 13.917 -2.180 3.927 1.00 0.00 N ATOM 197 CA LEU A 13 13.009 -1.974 5.041 1.00 0.00 C ATOM 198 C LEU A 13 11.612 -2.446 4.671 1.00 0.00 C ATOM 199 O LEU A 13 11.332 -2.733 3.503 1.00 0.00 O ATOM 200 CB LEU A 13 13.039 -0.492 5.492 1.00 0.00 C ATOM 201 CG LEU A 13 12.445 0.605 4.574 1.00 0.00 C ATOM 202 CD1 LEU A 13 12.958 0.578 3.132 1.00 0.00 C ATOM 203 CD2 LEU A 13 10.914 0.667 4.578 1.00 0.00 C ATOM 0 H LEU A 13 13.463 -2.077 3.019 1.00 0.00 H new ATOM 0 HA LEU A 13 13.334 -2.571 5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.519 -0.433 6.448 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.080 -0.230 5.679 1.00 0.00 H new ATOM 0 HG LEU A 13 12.819 1.519 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.488 1.381 2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.039 0.715 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.712 -0.381 2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.580 1.461 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.510 -0.287 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.561 0.871 5.589 1.00 0.00 H new ATOM 215 N LYS A 14 10.732 -2.499 5.670 1.00 0.00 N ATOM 216 CA LYS A 14 9.330 -2.890 5.557 1.00 0.00 C ATOM 217 C LYS A 14 8.481 -1.852 6.284 1.00 0.00 C ATOM 218 O LYS A 14 9.015 -1.050 7.064 1.00 0.00 O ATOM 219 CB LYS A 14 9.115 -4.300 6.118 1.00 0.00 C ATOM 220 CG LYS A 14 9.718 -5.377 5.206 1.00 0.00 C ATOM 221 CD LYS A 14 9.549 -6.750 5.855 1.00 0.00 C ATOM 222 CE LYS A 14 9.969 -7.880 4.912 1.00 0.00 C ATOM 223 NZ LYS A 14 8.797 -8.601 4.376 1.00 0.00 N ATOM 0 H LYS A 14 10.992 -2.258 6.627 1.00 0.00 H new ATOM 0 HA LYS A 14 9.030 -2.922 4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.565 -4.369 7.108 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.047 -4.483 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.227 -5.360 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.775 -5.172 5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.145 -6.797 6.767 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.508 -6.888 6.147 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.553 -7.470 4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.615 -8.578 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.967 -9.626 4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.955 -8.362 4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.642 -8.324 3.386 1.00 0.00 H new ATOM 237 N GLY A 15 7.176 -1.844 6.052 1.00 0.00 N ATOM 238 CA GLY A 15 6.242 -0.911 6.658 1.00 0.00 C ATOM 239 C GLY A 15 4.868 -1.553 6.739 1.00 0.00 C ATOM 240 O GLY A 15 4.578 -2.514 6.021 1.00 0.00 O ATOM 0 H GLY A 15 6.727 -2.506 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.585 -0.632 7.655 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.193 0.005 6.070 1.00 0.00 H new ATOM 244 N GLU A 16 4.012 -1.032 7.610 1.00 0.00 N ATOM 245 CA GLU A 16 2.665 -1.540 7.801 1.00 0.00 C ATOM 246 C GLU A 16 1.805 -0.399 8.348 1.00 0.00 C ATOM 247 O GLU A 16 2.132 0.157 9.400 1.00 0.00 O ATOM 248 CB GLU A 16 2.714 -2.744 8.756 1.00 0.00 C ATOM 249 CG GLU A 16 1.362 -3.455 8.806 1.00 0.00 C ATOM 250 CD GLU A 16 1.290 -4.545 9.879 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.895 -4.434 10.967 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.527 -5.521 9.674 1.00 0.00 O ATOM 0 H GLU A 16 4.239 -0.237 8.208 1.00 0.00 H new ATOM 0 HA GLU A 16 2.226 -1.885 6.865 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.485 -3.442 8.429 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.991 -2.409 9.756 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.579 -2.720 8.992 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.157 -3.899 7.832 1.00 0.00 H new ATOM 259 N THR A 17 0.735 -0.033 7.644 1.00 0.00 N ATOM 260 CA THR A 17 -0.195 1.035 8.012 1.00 0.00 C ATOM 261 C THR A 17 -1.603 0.682 7.498 1.00 0.00 C ATOM 262 O THR A 17 -1.763 -0.245 6.694 1.00 0.00 O ATOM 263 CB THR A 17 0.293 2.378 7.417 1.00 0.00 C ATOM 264 OG1 THR A 17 0.860 2.197 6.134 1.00 0.00 O ATOM 265 CG2 THR A 17 1.337 3.089 8.280 1.00 0.00 C ATOM 0 H THR A 17 0.482 -0.490 6.768 1.00 0.00 H new ATOM 0 HA THR A 17 -0.236 1.137 9.096 1.00 0.00 H new ATOM 0 HB THR A 17 -0.603 2.997 7.369 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.453 2.828 5.504 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.632 4.022 7.800 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.913 3.304 9.261 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.211 2.448 8.395 1.00 0.00 H new ATOM 273 N THR A 18 -2.644 1.406 7.923 1.00 0.00 N ATOM 274 CA THR A 18 -4.009 1.141 7.470 1.00 0.00 C ATOM 275 C THR A 18 -4.737 2.455 7.190 1.00 0.00 C ATOM 276 O THR A 18 -4.586 3.423 7.934 1.00 0.00 O ATOM 277 CB THR A 18 -4.742 0.334 8.566 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.421 0.757 9.887 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.391 -1.151 8.493 1.00 0.00 C ATOM 0 H THR A 18 -2.564 2.181 8.581 1.00 0.00 H new ATOM 0 HA THR A 18 -3.990 0.566 6.544 1.00 0.00 H new ATOM 0 HB THR A 18 -5.800 0.508 8.371 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.915 0.212 10.534 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.923 -1.690 9.277 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.682 -1.546 7.520 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.317 -1.278 8.630 1.00 0.00 H new ATOM 287 N THR A 19 -5.459 2.553 6.072 1.00 0.00 N ATOM 288 CA THR A 19 -6.244 3.726 5.693 1.00 0.00 C ATOM 289 C THR A 19 -7.455 3.282 4.864 1.00 0.00 C ATOM 290 O THR A 19 -7.336 2.314 4.101 1.00 0.00 O ATOM 291 CB THR A 19 -5.362 4.786 5.009 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.329 5.180 5.893 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.122 6.059 4.636 1.00 0.00 C ATOM 0 H THR A 19 -5.514 1.798 5.388 1.00 0.00 H new ATOM 0 HA THR A 19 -6.636 4.220 6.582 1.00 0.00 H new ATOM 0 HB THR A 19 -4.986 4.320 4.098 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.480 4.789 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.440 6.763 4.158 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.930 5.812 3.947 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.538 6.511 5.536 1.00 0.00 H new ATOM 301 N GLU A 20 -8.637 3.861 5.078 1.00 0.00 N ATOM 302 CA GLU A 20 -9.811 3.533 4.276 1.00 0.00 C ATOM 303 C GLU A 20 -9.919 4.592 3.175 1.00 0.00 C ATOM 304 O GLU A 20 -9.465 5.724 3.340 1.00 0.00 O ATOM 305 CB GLU A 20 -11.092 3.411 5.111 1.00 0.00 C ATOM 306 CG GLU A 20 -11.552 4.696 5.808 1.00 0.00 C ATOM 307 CD GLU A 20 -12.938 4.477 6.410 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.039 3.848 7.484 1.00 0.00 O ATOM 309 OE2 GLU A 20 -13.946 4.908 5.802 1.00 0.00 O ATOM 0 H GLU A 20 -8.805 4.560 5.802 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.692 2.544 3.833 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.896 3.063 4.462 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.939 2.643 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.844 4.973 6.589 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.579 5.520 5.095 1.00 0.00 H new ATOM 316 N ALA A 21 -10.492 4.211 2.037 1.00 0.00 N ATOM 317 CA ALA A 21 -10.693 5.069 0.877 1.00 0.00 C ATOM 318 C ALA A 21 -12.000 4.658 0.203 1.00 0.00 C ATOM 319 O ALA A 21 -12.677 3.745 0.683 1.00 0.00 O ATOM 320 CB ALA A 21 -9.500 4.930 -0.081 1.00 0.00 C ATOM 0 H ALA A 21 -10.841 3.263 1.894 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.758 6.116 1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.653 5.573 -0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.585 5.225 0.432 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.415 3.894 -0.408 1.00 0.00 H new ATOM 326 N VAL A 22 -12.390 5.329 -0.877 1.00 0.00 N ATOM 327 CA VAL A 22 -13.612 5.016 -1.621 1.00 0.00 C ATOM 328 C VAL A 22 -13.277 4.144 -2.841 1.00 0.00 C ATOM 329 O VAL A 22 -14.157 3.466 -3.364 1.00 0.00 O ATOM 330 CB VAL A 22 -14.383 6.317 -1.935 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.516 7.361 -2.647 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.662 6.092 -2.752 1.00 0.00 C ATOM 0 H VAL A 22 -11.864 6.112 -1.266 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.293 4.415 -1.019 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.669 6.697 -0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.109 8.254 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.667 7.621 -2.015 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.155 6.952 -3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.150 7.049 -2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.408 5.627 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.337 5.440 -2.198 1.00 0.00 H new ATOM 342 N ASP A 23 -12.019 4.129 -3.287 1.00 0.00 N ATOM 343 CA ASP A 23 -11.562 3.338 -4.422 1.00 0.00 C ATOM 344 C ASP A 23 -10.099 3.001 -4.179 1.00 0.00 C ATOM 345 O ASP A 23 -9.386 3.788 -3.542 1.00 0.00 O ATOM 346 CB ASP A 23 -11.730 4.110 -5.749 1.00 0.00 C ATOM 347 CG ASP A 23 -12.917 3.608 -6.574 1.00 0.00 C ATOM 348 OD1 ASP A 23 -13.055 2.369 -6.725 1.00 0.00 O ATOM 349 OD2 ASP A 23 -13.685 4.448 -7.098 1.00 0.00 O ATOM 0 H ASP A 23 -11.276 4.680 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.159 2.430 -4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.864 5.170 -5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.817 4.017 -6.338 1.00 0.00 H new ATOM 354 N ALA A 24 -9.643 1.858 -4.697 1.00 0.00 N ATOM 355 CA ALA A 24 -8.263 1.411 -4.549 1.00 0.00 C ATOM 356 C ALA A 24 -7.306 2.430 -5.179 1.00 0.00 C ATOM 357 O ALA A 24 -6.281 2.742 -4.575 1.00 0.00 O ATOM 358 CB ALA A 24 -8.111 0.012 -5.150 1.00 0.00 C ATOM 0 H ALA A 24 -10.227 1.216 -5.233 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.003 1.345 -3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.079 -0.322 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.774 -0.681 -4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.371 0.040 -6.208 1.00 0.00 H new ATOM 364 N ALA A 25 -7.669 3.012 -6.328 1.00 0.00 N ATOM 365 CA ALA A 25 -6.862 4.013 -7.021 1.00 0.00 C ATOM 366 C ALA A 25 -6.645 5.262 -6.148 1.00 0.00 C ATOM 367 O ALA A 25 -5.624 5.942 -6.263 1.00 0.00 O ATOM 368 CB ALA A 25 -7.562 4.394 -8.325 1.00 0.00 C ATOM 0 H ALA A 25 -8.544 2.795 -6.806 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.881 3.589 -7.234 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.969 5.141 -8.852 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.670 3.509 -8.952 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.547 4.804 -8.103 1.00 0.00 H new ATOM 374 N THR A 26 -7.614 5.604 -5.295 1.00 0.00 N ATOM 375 CA THR A 26 -7.499 6.752 -4.406 1.00 0.00 C ATOM 376 C THR A 26 -6.458 6.409 -3.329 1.00 0.00 C ATOM 377 O THR A 26 -5.597 7.229 -3.012 1.00 0.00 O ATOM 378 CB THR A 26 -8.891 7.098 -3.844 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.755 7.409 -4.930 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.854 8.277 -2.872 1.00 0.00 C ATOM 0 H THR A 26 -8.493 5.094 -5.205 1.00 0.00 H new ATOM 0 HA THR A 26 -7.152 7.646 -4.924 1.00 0.00 H new ATOM 0 HB THR A 26 -9.253 6.233 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.646 7.630 -4.586 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.861 8.479 -2.506 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.204 8.035 -2.031 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.471 9.159 -3.385 1.00 0.00 H new ATOM 388 N ALA A 27 -6.525 5.195 -2.769 1.00 0.00 N ATOM 389 CA ALA A 27 -5.592 4.742 -1.747 1.00 0.00 C ATOM 390 C ALA A 27 -4.162 4.696 -2.300 1.00 0.00 C ATOM 391 O ALA A 27 -3.233 5.170 -1.648 1.00 0.00 O ATOM 392 CB ALA A 27 -6.024 3.369 -1.235 1.00 0.00 C ATOM 0 H ALA A 27 -7.232 4.503 -3.017 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.602 5.448 -0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.326 3.030 -0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.025 3.438 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.030 2.658 -2.061 1.00 0.00 H new ATOM 398 N GLU A 28 -4.011 4.172 -3.517 1.00 0.00 N ATOM 399 CA GLU A 28 -2.771 4.020 -4.273 1.00 0.00 C ATOM 400 C GLU A 28 -2.009 5.347 -4.315 1.00 0.00 C ATOM 401 O GLU A 28 -0.824 5.399 -3.974 1.00 0.00 O ATOM 402 CB GLU A 28 -3.169 3.533 -5.684 1.00 0.00 C ATOM 403 CG GLU A 28 -2.167 3.729 -6.838 1.00 0.00 C ATOM 404 CD GLU A 28 -2.895 3.918 -8.176 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.675 3.031 -8.586 1.00 0.00 O ATOM 406 OE2 GLU A 28 -2.734 4.985 -8.824 1.00 0.00 O ATOM 0 H GLU A 28 -4.813 3.817 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.100 3.298 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.393 2.468 -5.617 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.095 4.037 -5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.540 4.597 -6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.505 2.865 -6.900 1.00 0.00 H new ATOM 413 N LYS A 29 -2.677 6.427 -4.734 1.00 0.00 N ATOM 414 CA LYS A 29 -2.045 7.737 -4.832 1.00 0.00 C ATOM 415 C LYS A 29 -1.752 8.354 -3.466 1.00 0.00 C ATOM 416 O LYS A 29 -0.726 9.020 -3.323 1.00 0.00 O ATOM 417 CB LYS A 29 -2.913 8.654 -5.701 1.00 0.00 C ATOM 418 CG LYS A 29 -2.153 9.934 -6.095 1.00 0.00 C ATOM 419 CD LYS A 29 -2.835 10.713 -7.226 1.00 0.00 C ATOM 420 CE LYS A 29 -4.261 11.107 -6.831 1.00 0.00 C ATOM 421 NZ LYS A 29 -5.067 11.564 -7.976 1.00 0.00 N ATOM 0 H LYS A 29 -3.659 6.414 -5.011 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.072 7.612 -5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.222 8.121 -6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.821 8.920 -5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.062 10.579 -5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.141 9.669 -6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.257 11.607 -7.458 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.858 10.105 -8.130 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.753 10.253 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.220 11.899 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.021 11.817 -7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.617 12.396 -8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.133 10.802 -8.680 1.00 0.00 H new ATOM 435 N VAL A 30 -2.614 8.166 -2.466 1.00 0.00 N ATOM 436 CA VAL A 30 -2.384 8.733 -1.139 1.00 0.00 C ATOM 437 C VAL A 30 -1.163 8.060 -0.502 1.00 0.00 C ATOM 438 O VAL A 30 -0.191 8.742 -0.168 1.00 0.00 O ATOM 439 CB VAL A 30 -3.664 8.613 -0.281 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.417 8.926 1.201 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.742 9.587 -0.785 1.00 0.00 C ATOM 0 H VAL A 30 -3.476 7.627 -2.550 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.162 9.798 -1.213 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.990 7.577 -0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.351 8.826 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.681 8.230 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.044 9.945 1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.637 9.490 -0.170 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.368 10.609 -0.722 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.987 9.354 -1.821 1.00 0.00 H new ATOM 451 N PHE A 31 -1.167 6.729 -0.379 1.00 0.00 N ATOM 452 CA PHE A 31 -0.059 6.001 0.233 1.00 0.00 C ATOM 453 C PHE A 31 1.249 6.091 -0.552 1.00 0.00 C ATOM 454 O PHE A 31 2.295 5.733 -0.007 1.00 0.00 O ATOM 455 CB PHE A 31 -0.450 4.545 0.520 1.00 0.00 C ATOM 456 CG PHE A 31 -1.018 4.317 1.910 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.261 4.674 3.043 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.243 3.647 2.084 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.708 4.351 4.333 1.00 0.00 C ATOM 460 CE2 PHE A 31 -2.667 3.286 3.375 1.00 0.00 C ATOM 461 CZ PHE A 31 -1.903 3.636 4.500 1.00 0.00 C ATOM 0 H PHE A 31 -1.931 6.134 -0.698 1.00 0.00 H new ATOM 0 HA PHE A 31 0.142 6.499 1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.186 4.226 -0.218 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.428 3.912 0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.673 5.202 2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.857 3.410 1.227 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.133 4.652 5.196 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.587 2.735 3.502 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.234 3.356 5.489 1.00 0.00 H new ATOM 471 N LYS A 32 1.236 6.562 -1.805 1.00 0.00 N ATOM 472 CA LYS A 32 2.457 6.699 -2.592 1.00 0.00 C ATOM 473 C LYS A 32 3.448 7.592 -1.847 1.00 0.00 C ATOM 474 O LYS A 32 4.644 7.313 -1.872 1.00 0.00 O ATOM 475 CB LYS A 32 2.122 7.282 -3.967 1.00 0.00 C ATOM 476 CG LYS A 32 3.385 7.440 -4.812 1.00 0.00 C ATOM 477 CD LYS A 32 3.026 7.976 -6.190 1.00 0.00 C ATOM 478 CE LYS A 32 4.324 8.364 -6.890 1.00 0.00 C ATOM 479 NZ LYS A 32 4.083 9.109 -8.136 1.00 0.00 N ATOM 0 H LYS A 32 0.389 6.854 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 32 2.914 5.720 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.415 6.631 -4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.635 8.250 -3.848 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.080 8.119 -4.318 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.891 6.479 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.492 7.221 -6.767 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.365 8.839 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.930 8.971 -6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.898 7.464 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.993 9.351 -8.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.527 8.522 -8.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.558 9.981 -7.923 1.00 0.00 H new ATOM 493 N GLN A 33 2.943 8.639 -1.186 1.00 0.00 N ATOM 494 CA GLN A 33 3.742 9.578 -0.417 1.00 0.00 C ATOM 495 C GLN A 33 4.593 8.801 0.587 1.00 0.00 C ATOM 496 O GLN A 33 5.814 8.904 0.569 1.00 0.00 O ATOM 497 CB GLN A 33 2.829 10.573 0.316 1.00 0.00 C ATOM 498 CG GLN A 33 1.951 11.425 -0.611 1.00 0.00 C ATOM 499 CD GLN A 33 1.138 12.465 0.160 1.00 0.00 C ATOM 500 OE1 GLN A 33 1.458 12.847 1.288 1.00 0.00 O ATOM 501 NE2 GLN A 33 0.073 12.974 -0.428 1.00 0.00 N ATOM 0 H GLN A 33 1.946 8.855 -1.175 1.00 0.00 H new ATOM 0 HA GLN A 33 4.393 10.140 -1.087 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.185 10.021 1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.446 11.236 0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.581 11.929 -1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.274 10.775 -1.166 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.194 12.660 -1.361 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.484 13.682 0.050 1.00 0.00 H new ATOM 510 N TYR A 34 3.930 8.003 1.426 1.00 0.00 N ATOM 511 CA TYR A 34 4.531 7.171 2.456 1.00 0.00 C ATOM 512 C TYR A 34 5.530 6.185 1.857 1.00 0.00 C ATOM 513 O TYR A 34 6.619 6.052 2.403 1.00 0.00 O ATOM 514 CB TYR A 34 3.393 6.487 3.223 1.00 0.00 C ATOM 515 CG TYR A 34 3.713 5.221 3.995 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.344 5.285 5.254 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.275 3.981 3.494 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.499 4.121 6.030 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.414 2.821 4.270 1.00 0.00 C ATOM 520 CZ TYR A 34 4.010 2.887 5.545 1.00 0.00 C ATOM 521 OH TYR A 34 4.057 1.755 6.297 1.00 0.00 O ATOM 0 H TYR A 34 2.914 7.919 1.400 1.00 0.00 H new ATOM 0 HA TYR A 34 5.112 7.774 3.153 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.982 7.211 3.926 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.604 6.252 2.509 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.710 6.231 5.625 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.831 3.923 2.511 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.989 4.171 6.991 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.063 1.874 3.889 1.00 0.00 H new ATOM 0 HH TYR A 34 3.672 1.010 5.791 1.00 0.00 H new ATOM 531 N ALA A 35 5.194 5.515 0.748 1.00 0.00 N ATOM 532 CA ALA A 35 6.100 4.562 0.118 1.00 0.00 C ATOM 533 C ALA A 35 7.409 5.254 -0.278 1.00 0.00 C ATOM 534 O ALA A 35 8.491 4.828 0.129 1.00 0.00 O ATOM 535 CB ALA A 35 5.422 3.912 -1.095 1.00 0.00 C ATOM 0 H ALA A 35 4.298 5.619 0.272 1.00 0.00 H new ATOM 0 HA ALA A 35 6.342 3.774 0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.107 3.202 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.522 3.389 -0.772 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.154 4.682 -1.818 1.00 0.00 H new ATOM 541 N ASN A 36 7.301 6.342 -1.046 1.00 0.00 N ATOM 542 CA ASN A 36 8.446 7.111 -1.515 1.00 0.00 C ATOM 543 C ASN A 36 9.247 7.668 -0.344 1.00 0.00 C ATOM 544 O ASN A 36 10.457 7.466 -0.281 1.00 0.00 O ATOM 545 CB ASN A 36 7.957 8.251 -2.425 1.00 0.00 C ATOM 546 CG ASN A 36 9.040 9.251 -2.828 1.00 0.00 C ATOM 547 OD1 ASN A 36 8.759 10.442 -2.951 1.00 0.00 O ATOM 548 ND2 ASN A 36 10.262 8.829 -3.100 1.00 0.00 N ATOM 0 H ASN A 36 6.405 6.714 -1.360 1.00 0.00 H new ATOM 0 HA ASN A 36 9.104 6.453 -2.082 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.526 7.818 -3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.157 8.788 -1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.973 9.491 -3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.495 7.841 -2.998 1.00 0.00 H new ATOM 555 N ASP A 37 8.582 8.329 0.601 1.00 0.00 N ATOM 556 CA ASP A 37 9.215 8.931 1.770 1.00 0.00 C ATOM 557 C ASP A 37 9.923 7.916 2.657 1.00 0.00 C ATOM 558 O ASP A 37 10.947 8.238 3.257 1.00 0.00 O ATOM 559 CB ASP A 37 8.174 9.690 2.591 1.00 0.00 C ATOM 560 CG ASP A 37 8.806 10.302 3.838 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.655 11.211 3.699 1.00 0.00 O ATOM 562 OD2 ASP A 37 8.390 9.922 4.957 1.00 0.00 O ATOM 0 H ASP A 37 7.571 8.463 0.575 1.00 0.00 H new ATOM 0 HA ASP A 37 9.978 9.614 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.727 10.476 1.982 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.369 9.014 2.880 1.00 0.00 H new ATOM 567 N ASN A 38 9.413 6.687 2.732 1.00 0.00 N ATOM 568 CA ASN A 38 10.012 5.639 3.548 1.00 0.00 C ATOM 569 C ASN A 38 11.168 4.928 2.826 1.00 0.00 C ATOM 570 O ASN A 38 11.856 4.100 3.432 1.00 0.00 O ATOM 571 CB ASN A 38 8.926 4.666 4.017 1.00 0.00 C ATOM 572 CG ASN A 38 9.328 3.877 5.254 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.328 4.154 5.915 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.518 2.904 5.627 1.00 0.00 N ATOM 0 H ASN A 38 8.575 6.393 2.229 1.00 0.00 H new ATOM 0 HA ASN A 38 10.460 6.100 4.428 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.014 5.223 4.229 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.695 3.972 3.209 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.717 2.371 6.473 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.693 2.686 5.069 1.00 0.00 H new ATOM 581 N GLY A 39 11.413 5.240 1.547 1.00 0.00 N ATOM 582 CA GLY A 39 12.496 4.633 0.787 1.00 0.00 C ATOM 583 C GLY A 39 12.095 3.344 0.080 1.00 0.00 C ATOM 584 O GLY A 39 12.932 2.448 -0.020 1.00 0.00 O ATOM 0 H GLY A 39 10.865 5.918 1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.854 5.348 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.329 4.425 1.459 1.00 0.00 H new ATOM 588 N VAL A 40 10.846 3.209 -0.378 1.00 0.00 N ATOM 589 CA VAL A 40 10.375 2.004 -1.058 1.00 0.00 C ATOM 590 C VAL A 40 9.753 2.364 -2.406 1.00 0.00 C ATOM 591 O VAL A 40 9.170 3.443 -2.576 1.00 0.00 O ATOM 592 CB VAL A 40 9.369 1.247 -0.158 1.00 0.00 C ATOM 593 CG1 VAL A 40 9.019 -0.148 -0.714 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.925 1.075 1.263 1.00 0.00 C ATOM 0 H VAL A 40 10.135 3.934 -0.286 1.00 0.00 H new ATOM 0 HA VAL A 40 11.223 1.345 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 40 8.464 1.855 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.310 -0.638 -0.047 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.574 -0.044 -1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.925 -0.749 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.199 0.540 1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.855 0.508 1.224 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.116 2.055 1.700 1.00 0.00 H new ATOM 604 N ASP A 41 9.884 1.456 -3.371 1.00 0.00 N ATOM 605 CA ASP A 41 9.335 1.586 -4.712 1.00 0.00 C ATOM 606 C ASP A 41 9.220 0.179 -5.280 1.00 0.00 C ATOM 607 O ASP A 41 10.233 -0.429 -5.612 1.00 0.00 O ATOM 608 CB ASP A 41 10.190 2.500 -5.600 1.00 0.00 C ATOM 609 CG ASP A 41 9.327 3.115 -6.696 1.00 0.00 C ATOM 610 OD1 ASP A 41 8.238 3.633 -6.347 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.804 3.246 -7.842 1.00 0.00 O ATOM 0 H ASP A 41 10.392 0.583 -3.233 1.00 0.00 H new ATOM 0 HA ASP A 41 8.356 2.063 -4.678 1.00 0.00 H new ATOM 0 HB2 ASP A 41 10.643 3.287 -4.997 1.00 0.00 H new ATOM 0 HB3 ASP A 41 11.006 1.930 -6.045 1.00 0.00 H new ATOM 616 N GLY A 42 8.011 -0.385 -5.304 1.00 0.00 N ATOM 617 CA GLY A 42 7.781 -1.734 -5.797 1.00 0.00 C ATOM 618 C GLY A 42 6.445 -1.873 -6.505 1.00 0.00 C ATOM 619 O GLY A 42 5.749 -0.890 -6.745 1.00 0.00 O ATOM 0 H GLY A 42 7.166 0.086 -4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.583 -2.009 -6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.821 -2.434 -4.963 1.00 0.00 H new ATOM 623 N GLU A 43 6.114 -3.110 -6.850 1.00 0.00 N ATOM 624 CA GLU A 43 4.918 -3.554 -7.545 1.00 0.00 C ATOM 625 C GLU A 43 3.722 -3.610 -6.583 1.00 0.00 C ATOM 626 O GLU A 43 3.699 -4.423 -5.655 1.00 0.00 O ATOM 627 CB GLU A 43 5.274 -4.919 -8.138 1.00 0.00 C ATOM 628 CG GLU A 43 4.223 -5.474 -9.092 1.00 0.00 C ATOM 629 CD GLU A 43 4.783 -6.745 -9.725 1.00 0.00 C ATOM 630 OE1 GLU A 43 4.681 -7.821 -9.099 1.00 0.00 O ATOM 631 OE2 GLU A 43 5.428 -6.657 -10.797 1.00 0.00 O ATOM 0 H GLU A 43 6.729 -3.893 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 43 4.613 -2.868 -8.335 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.223 -4.837 -8.667 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.423 -5.629 -7.325 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.299 -5.691 -8.556 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.981 -4.740 -9.861 1.00 0.00 H new ATOM 638 N TRP A 44 2.734 -2.736 -6.787 1.00 0.00 N ATOM 639 CA TRP A 44 1.524 -2.619 -5.977 1.00 0.00 C ATOM 640 C TRP A 44 0.452 -3.623 -6.434 1.00 0.00 C ATOM 641 O TRP A 44 -0.071 -3.485 -7.543 1.00 0.00 O ATOM 642 CB TRP A 44 0.977 -1.177 -6.091 1.00 0.00 C ATOM 643 CG TRP A 44 1.842 -0.047 -5.599 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.045 0.303 -6.102 1.00 0.00 C ATOM 645 CD2 TRP A 44 1.562 0.948 -4.567 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.562 1.382 -5.418 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.696 1.807 -4.441 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.466 1.218 -3.721 1.00 0.00 C ATOM 649 CZ2 TRP A 44 2.759 2.840 -3.498 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.516 2.252 -2.767 1.00 0.00 C ATOM 651 CH2 TRP A 44 1.668 3.047 -2.641 1.00 0.00 C ATOM 0 H TRP A 44 2.758 -2.063 -7.553 1.00 0.00 H new ATOM 0 HA TRP A 44 1.773 -2.843 -4.940 1.00 0.00 H new ATOM 0 HB2 TRP A 44 0.749 -0.989 -7.140 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.033 -1.135 -5.547 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.535 -0.194 -6.926 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.468 1.808 -5.612 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.429 0.620 -3.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.635 3.468 -3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.336 2.435 -2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.713 3.817 -1.885 1.00 0.00 H new ATOM 662 N THR A 45 0.093 -4.616 -5.613 1.00 0.00 N ATOM 663 CA THR A 45 -0.939 -5.604 -5.949 1.00 0.00 C ATOM 664 C THR A 45 -1.989 -5.613 -4.841 1.00 0.00 C ATOM 665 O THR A 45 -1.669 -5.829 -3.665 1.00 0.00 O ATOM 666 CB THR A 45 -0.338 -7.000 -6.162 1.00 0.00 C ATOM 667 OG1 THR A 45 0.605 -6.966 -7.206 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.382 -8.059 -6.534 1.00 0.00 C ATOM 0 H THR A 45 0.511 -4.758 -4.694 1.00 0.00 H new ATOM 0 HA THR A 45 -1.409 -5.324 -6.892 1.00 0.00 H new ATOM 0 HB THR A 45 0.115 -7.274 -5.209 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.984 -7.861 -7.333 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.891 -9.022 -6.670 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.120 -8.138 -5.736 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.878 -7.771 -7.461 1.00 0.00 H new ATOM 676 N TYR A 46 -3.238 -5.321 -5.199 1.00 0.00 N ATOM 677 CA TYR A 46 -4.352 -5.310 -4.264 1.00 0.00 C ATOM 678 C TYR A 46 -4.950 -6.715 -4.224 1.00 0.00 C ATOM 679 O TYR A 46 -4.941 -7.443 -5.219 1.00 0.00 O ATOM 680 CB TYR A 46 -5.412 -4.268 -4.657 1.00 0.00 C ATOM 681 CG TYR A 46 -6.282 -4.668 -5.829 1.00 0.00 C ATOM 682 CD1 TYR A 46 -5.785 -4.558 -7.140 1.00 0.00 C ATOM 683 CD2 TYR A 46 -7.563 -5.209 -5.606 1.00 0.00 C ATOM 684 CE1 TYR A 46 -6.549 -5.014 -8.226 1.00 0.00 C ATOM 685 CE2 TYR A 46 -8.336 -5.665 -6.688 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.822 -5.580 -8.002 1.00 0.00 C ATOM 687 OH TYR A 46 -8.570 -5.963 -9.069 1.00 0.00 O ATOM 0 H TYR A 46 -3.503 -5.084 -6.155 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.995 -5.027 -3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.051 -4.076 -3.795 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.910 -3.331 -4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.812 -4.121 -7.312 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.953 -5.274 -4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.163 -4.932 -9.231 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -9.319 -6.079 -6.516 1.00 0.00 H new ATOM 0 HH TYR A 46 -9.421 -6.335 -8.755 1.00 0.00 H new ATOM 697 N ASP A 47 -5.483 -7.092 -3.073 1.00 0.00 N ATOM 698 CA ASP A 47 -6.118 -8.369 -2.813 1.00 0.00 C ATOM 699 C ASP A 47 -7.299 -8.012 -1.922 1.00 0.00 C ATOM 700 O ASP A 47 -7.207 -8.037 -0.695 1.00 0.00 O ATOM 701 CB ASP A 47 -5.121 -9.334 -2.162 1.00 0.00 C ATOM 702 CG ASP A 47 -5.748 -10.668 -1.762 1.00 0.00 C ATOM 703 OD1 ASP A 47 -6.976 -10.878 -1.886 1.00 0.00 O ATOM 704 OD2 ASP A 47 -5.003 -11.552 -1.290 1.00 0.00 O ATOM 0 H ASP A 47 -5.483 -6.483 -2.255 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.455 -8.892 -3.708 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.300 -9.519 -2.854 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.693 -8.862 -1.278 1.00 0.00 H new ATOM 709 N ASP A 48 -8.394 -7.564 -2.542 1.00 0.00 N ATOM 710 CA ASP A 48 -9.604 -7.153 -1.831 1.00 0.00 C ATOM 711 C ASP A 48 -10.295 -8.304 -1.092 1.00 0.00 C ATOM 712 O ASP A 48 -11.014 -8.047 -0.117 1.00 0.00 O ATOM 713 CB ASP A 48 -10.568 -6.400 -2.756 1.00 0.00 C ATOM 714 CG ASP A 48 -11.602 -7.302 -3.424 1.00 0.00 C ATOM 715 OD1 ASP A 48 -11.301 -7.882 -4.484 1.00 0.00 O ATOM 716 OD2 ASP A 48 -12.734 -7.401 -2.904 1.00 0.00 O ATOM 0 H ASP A 48 -8.465 -7.476 -3.556 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.281 -6.460 -1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.085 -5.632 -2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.993 -5.887 -3.527 1.00 0.00 H new ATOM 721 N ALA A 49 -10.072 -9.553 -1.521 1.00 0.00 N ATOM 722 CA ALA A 49 -10.642 -10.729 -0.876 1.00 0.00 C ATOM 723 C ALA A 49 -9.953 -10.869 0.483 1.00 0.00 C ATOM 724 O ALA A 49 -10.639 -10.928 1.508 1.00 0.00 O ATOM 725 CB ALA A 49 -10.462 -11.982 -1.735 1.00 0.00 C ATOM 0 H ALA A 49 -9.488 -9.770 -2.329 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.718 -10.613 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.899 -12.840 -1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.959 -11.840 -2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.399 -12.160 -1.900 1.00 0.00 H new ATOM 731 N THR A 50 -8.615 -10.834 0.518 1.00 0.00 N ATOM 732 CA THR A 50 -7.868 -10.933 1.771 1.00 0.00 C ATOM 733 C THR A 50 -7.889 -9.581 2.506 1.00 0.00 C ATOM 734 O THR A 50 -7.686 -9.545 3.724 1.00 0.00 O ATOM 735 CB THR A 50 -6.426 -11.391 1.494 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.457 -12.526 0.658 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.636 -11.794 2.742 1.00 0.00 C ATOM 0 H THR A 50 -8.029 -10.737 -0.311 1.00 0.00 H new ATOM 0 HA THR A 50 -8.341 -11.676 2.412 1.00 0.00 H new ATOM 0 HB THR A 50 -5.931 -10.530 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.688 -12.506 0.050 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.631 -12.103 2.453 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.573 -10.945 3.423 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.140 -12.622 3.240 1.00 0.00 H new ATOM 745 N LYS A 51 -8.287 -8.504 1.813 1.00 0.00 N ATOM 746 CA LYS A 51 -8.401 -7.124 2.277 1.00 0.00 C ATOM 747 C LYS A 51 -7.018 -6.524 2.568 1.00 0.00 C ATOM 748 O LYS A 51 -6.820 -5.818 3.559 1.00 0.00 O ATOM 749 CB LYS A 51 -9.415 -7.073 3.434 1.00 0.00 C ATOM 750 CG LYS A 51 -10.237 -5.783 3.425 1.00 0.00 C ATOM 751 CD LYS A 51 -11.234 -5.733 4.582 1.00 0.00 C ATOM 752 CE LYS A 51 -12.292 -6.839 4.533 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.168 -6.771 5.715 1.00 0.00 N ATOM 0 H LYS A 51 -8.559 -8.589 0.833 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.801 -6.474 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.086 -7.930 3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.886 -7.158 4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.567 -4.925 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.774 -5.701 2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.689 -5.806 5.523 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.734 -4.764 4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.888 -6.740 3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.806 -7.813 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.879 -7.528 5.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.598 -6.888 6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.647 -5.848 5.740 1.00 0.00 H new ATOM 767 N THR A 52 -6.051 -6.790 1.690 1.00 0.00 N ATOM 768 CA THR A 52 -4.667 -6.340 1.809 1.00 0.00 C ATOM 769 C THR A 52 -4.164 -5.720 0.500 1.00 0.00 C ATOM 770 O THR A 52 -4.638 -6.083 -0.577 1.00 0.00 O ATOM 771 CB THR A 52 -3.822 -7.564 2.223 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.097 -8.681 1.391 1.00 0.00 O ATOM 773 CG2 THR A 52 -4.118 -7.998 3.663 1.00 0.00 C ATOM 0 H THR A 52 -6.217 -7.343 0.849 1.00 0.00 H new ATOM 0 HA THR A 52 -4.585 -5.555 2.561 1.00 0.00 H new ATOM 0 HB THR A 52 -2.781 -7.255 2.128 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.548 -9.442 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.504 -8.862 3.916 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.890 -7.178 4.344 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.171 -8.263 3.754 1.00 0.00 H new ATOM 781 N PHE A 53 -3.181 -4.817 0.561 1.00 0.00 N ATOM 782 CA PHE A 53 -2.594 -4.156 -0.599 1.00 0.00 C ATOM 783 C PHE A 53 -1.090 -4.048 -0.293 1.00 0.00 C ATOM 784 O PHE A 53 -0.643 -3.169 0.451 1.00 0.00 O ATOM 785 CB PHE A 53 -3.325 -2.810 -0.802 1.00 0.00 C ATOM 786 CG PHE A 53 -3.401 -2.220 -2.204 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.470 -2.539 -3.214 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.415 -1.279 -2.481 1.00 0.00 C ATOM 789 CE1 PHE A 53 -2.551 -1.916 -4.473 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.464 -0.622 -3.723 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.533 -0.943 -4.725 1.00 0.00 C ATOM 0 H PHE A 53 -2.764 -4.521 1.443 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.705 -4.690 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -4.346 -2.931 -0.439 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.843 -2.073 -0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.693 -3.263 -3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.161 -1.061 -1.731 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.853 -2.188 -5.251 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.217 0.130 -3.907 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.572 -0.445 -5.683 1.00 0.00 H new ATOM 801 N THR A 54 -0.287 -4.931 -0.883 1.00 0.00 N ATOM 802 CA THR A 54 1.159 -5.002 -0.679 1.00 0.00 C ATOM 803 C THR A 54 1.951 -4.421 -1.848 1.00 0.00 C ATOM 804 O THR A 54 1.566 -4.587 -3.007 1.00 0.00 O ATOM 805 CB THR A 54 1.606 -6.455 -0.414 1.00 0.00 C ATOM 806 OG1 THR A 54 0.684 -7.143 0.419 1.00 0.00 O ATOM 807 CG2 THR A 54 3.011 -6.562 0.195 1.00 0.00 C ATOM 0 H THR A 54 -0.633 -5.636 -1.534 1.00 0.00 H new ATOM 0 HA THR A 54 1.375 -4.390 0.197 1.00 0.00 H new ATOM 0 HB THR A 54 1.635 -6.925 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.997 -8.060 0.565 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.259 -7.611 0.354 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.737 -6.116 -0.485 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.035 -6.034 1.148 1.00 0.00 H new ATOM 815 N VAL A 55 2.989 -3.656 -1.519 1.00 0.00 N ATOM 816 CA VAL A 55 3.924 -3.046 -2.451 1.00 0.00 C ATOM 817 C VAL A 55 5.129 -3.982 -2.333 1.00 0.00 C ATOM 818 O VAL A 55 5.719 -4.026 -1.253 1.00 0.00 O ATOM 819 CB VAL A 55 4.260 -1.596 -2.040 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.161 -0.934 -3.092 1.00 0.00 C ATOM 821 CG2 VAL A 55 2.986 -0.761 -1.852 1.00 0.00 C ATOM 0 H VAL A 55 3.208 -3.436 -0.547 1.00 0.00 H new ATOM 0 HA VAL A 55 3.549 -2.951 -3.470 1.00 0.00 H new ATOM 0 HB VAL A 55 4.789 -1.638 -1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.388 0.087 -2.786 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.088 -1.499 -3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.648 -0.919 -4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.256 0.255 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.426 -0.736 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.370 -1.208 -1.072 1.00 0.00 H new ATOM 831 N THR A 56 5.441 -4.764 -3.367 1.00 0.00 N ATOM 832 CA THR A 56 6.551 -5.712 -3.382 1.00 0.00 C ATOM 833 C THR A 56 7.711 -5.142 -4.196 1.00 0.00 C ATOM 834 O THR A 56 7.615 -5.038 -5.419 1.00 0.00 O ATOM 835 CB THR A 56 6.076 -7.052 -3.977 1.00 0.00 C ATOM 836 OG1 THR A 56 5.014 -7.608 -3.228 1.00 0.00 O ATOM 837 CG2 THR A 56 7.175 -8.117 -4.020 1.00 0.00 C ATOM 0 H THR A 56 4.913 -4.754 -4.240 1.00 0.00 H new ATOM 0 HA THR A 56 6.898 -5.884 -2.363 1.00 0.00 H new ATOM 0 HB THR A 56 5.762 -6.801 -4.990 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.736 -8.456 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.775 -9.035 -4.449 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.003 -7.761 -4.633 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.530 -8.314 -3.009 1.00 0.00 H new ATOM 845 N GLU A 57 8.795 -4.751 -3.532 1.00 0.00 N ATOM 846 CA GLU A 57 9.994 -4.214 -4.156 1.00 0.00 C ATOM 847 C GLU A 57 11.060 -5.299 -4.133 1.00 0.00 C ATOM 848 O GLU A 57 11.227 -5.970 -3.090 1.00 0.00 O ATOM 849 CB GLU A 57 10.437 -2.929 -3.436 1.00 0.00 C ATOM 850 CG GLU A 57 11.836 -2.515 -3.908 1.00 0.00 C ATOM 851 CD GLU A 57 12.306 -1.151 -3.414 1.00 0.00 C ATOM 852 OE1 GLU A 57 11.905 -0.700 -2.315 1.00 0.00 O ATOM 853 OE2 GLU A 57 13.258 -0.634 -4.038 1.00 0.00 O ATOM 0 H GLU A 57 8.862 -4.802 -2.515 1.00 0.00 H new ATOM 0 HA GLU A 57 9.807 -3.933 -5.193 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.726 -2.128 -3.636 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.441 -3.090 -2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.551 -3.269 -3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.850 -2.514 -4.998 1.00 0.00 H new