USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 495 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 Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -147:sc= 1.29 (180deg=0.708) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 17 GLN : amide:sc= 1.23 K(o=1.2,f=-0.38) USER MOD Single : A 18 SER OG : rot -79:sc= 0.0433 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc=-0.00476 (180deg=-0.0859) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -171:sc= 2.29 USER MOD Single : A 45 SER OG : rot 37:sc= 0.0834 USER MOD Single : A 47 THR OG1 : rot 176:sc= -0.606 USER MOD Single : A 54 THR OG1 : rot -85:sc= 1.14 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 170:sc= -1.02 (180deg=-1.46) USER MOD Single : A 67 THR OG1 : rot -67:sc= 0.481 USER MOD Single : A 71 TYR OH : rot -140:sc= -0.664 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.501 7.877 -5.787 1.00 0.45 N ATOM 9 CA ASN A 2 9.859 6.634 -6.459 1.00 0.32 C ATOM 10 C ASN A 2 8.968 5.507 -5.979 1.00 0.22 C ATOM 11 O ASN A 2 8.529 5.500 -4.827 1.00 0.22 O ATOM 12 CB ASN A 2 11.319 6.263 -6.192 1.00 0.41 C ATOM 13 CG ASN A 2 12.303 7.255 -6.780 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.678 8.236 -6.136 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.740 7.003 -8.004 1.00 1.83 N ATOM 0 HA ASN A 2 9.723 6.784 -7.530 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.479 6.196 -5.116 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.518 5.275 -6.606 1.00 0.41 H new ATOM 0 HD21 ASN A 2 13.411 7.632 -8.446 1.00 1.83 H new ATOM 0 HD22 ASN A 2 12.406 6.180 -8.505 1.00 1.83 H new ATOM 22 N ALA A 3 8.694 4.568 -6.869 1.00 0.18 N ATOM 23 CA ALA A 3 7.894 3.407 -6.529 1.00 0.14 C ATOM 24 C ALA A 3 8.698 2.459 -5.658 1.00 0.15 C ATOM 25 O ALA A 3 9.747 1.957 -6.061 1.00 0.24 O ATOM 26 CB ALA A 3 7.406 2.716 -7.787 1.00 0.17 C ATOM 0 H ALA A 3 9.016 4.589 -7.837 1.00 0.18 H new ATOM 0 HA ALA A 3 7.019 3.729 -5.964 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.807 1.847 -7.516 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.798 3.408 -8.370 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.262 2.396 -8.382 1.00 0.17 H new ATOM 32 N ILE A 4 8.197 2.228 -4.461 1.00 0.10 N ATOM 33 CA ILE A 4 8.925 1.489 -3.447 1.00 0.10 C ATOM 34 C ILE A 4 8.438 0.048 -3.345 1.00 0.09 C ATOM 35 O ILE A 4 9.105 -0.811 -2.767 1.00 0.11 O ATOM 36 CB ILE A 4 8.775 2.178 -2.081 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.319 2.143 -1.612 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.279 3.607 -2.168 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.105 2.725 -0.231 1.00 0.15 C ATOM 0 H ILE A 4 7.275 2.547 -4.163 1.00 0.10 H new ATOM 0 HA ILE A 4 9.975 1.475 -3.740 1.00 0.10 H new ATOM 0 HB ILE A 4 9.374 1.638 -1.347 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.704 2.691 -2.326 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.970 1.110 -1.618 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.170 4.091 -1.197 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.330 3.605 -2.457 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.699 4.153 -2.912 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.048 2.664 0.030 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.691 2.163 0.496 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.421 3.768 -0.223 1.00 0.15 H new ATOM 51 N GLY A 5 7.273 -0.214 -3.912 1.00 0.09 N ATOM 52 CA GLY A 5 6.708 -1.542 -3.871 1.00 0.09 C ATOM 53 C GLY A 5 5.546 -1.678 -4.814 1.00 0.08 C ATOM 54 O GLY A 5 5.152 -0.707 -5.455 1.00 0.10 O ATOM 0 H GLY A 5 6.705 0.476 -4.404 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.475 -2.272 -4.130 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.382 -1.768 -2.856 1.00 0.09 H new ATOM 58 N PHE A 6 5.004 -2.878 -4.910 1.00 0.08 N ATOM 59 CA PHE A 6 3.945 -3.163 -5.861 1.00 0.08 C ATOM 60 C PHE A 6 2.960 -4.164 -5.275 1.00 0.09 C ATOM 61 O PHE A 6 3.325 -4.990 -4.439 1.00 0.10 O ATOM 62 CB PHE A 6 4.544 -3.715 -7.149 1.00 0.09 C ATOM 63 CG PHE A 6 5.476 -2.750 -7.828 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.013 -1.836 -8.773 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.822 -2.761 -7.519 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.882 -0.957 -9.385 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.694 -1.883 -8.132 1.00 0.16 C ATOM 68 CZ PHE A 6 7.175 -0.959 -9.101 1.00 0.20 C ATOM 0 H PHE A 6 5.282 -3.675 -4.338 1.00 0.08 H new ATOM 0 HA PHE A 6 3.411 -2.238 -6.080 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.083 -4.636 -6.926 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.738 -3.976 -7.835 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.964 -1.816 -9.028 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.197 -3.464 -6.790 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.500 -0.253 -10.110 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.746 -1.891 -7.887 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.839 -0.267 -9.597 1.00 0.20 H new ATOM 78 N ILE A 7 1.716 -4.083 -5.706 1.00 0.09 N ATOM 79 CA ILE A 7 0.670 -4.965 -5.193 1.00 0.09 C ATOM 80 C ILE A 7 0.745 -6.338 -5.846 1.00 0.11 C ATOM 81 O ILE A 7 0.659 -6.456 -7.070 1.00 0.14 O ATOM 82 CB ILE A 7 -0.735 -4.384 -5.443 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.802 -2.926 -4.978 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.791 -5.229 -4.736 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.514 -2.736 -3.508 1.00 0.11 C ATOM 0 H ILE A 7 1.399 -3.417 -6.410 1.00 0.09 H new ATOM 0 HA ILE A 7 0.837 -5.055 -4.120 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.938 -4.408 -6.514 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.089 -2.338 -5.556 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.794 -2.531 -5.197 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.779 -4.807 -4.921 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.755 -6.250 -5.117 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.594 -5.235 -3.664 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.581 -1.677 -3.258 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.242 -3.295 -2.919 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.489 -3.099 -3.284 1.00 0.11 H new ATOM 97 N THR A 8 0.896 -7.370 -5.033 1.00 0.12 N ATOM 98 CA THR A 8 0.966 -8.732 -5.539 1.00 0.15 C ATOM 99 C THR A 8 -0.233 -9.539 -5.073 1.00 0.16 C ATOM 100 O THR A 8 -0.626 -10.523 -5.702 1.00 0.20 O ATOM 101 CB THR A 8 2.263 -9.403 -5.077 1.00 0.16 C ATOM 102 OG1 THR A 8 2.342 -9.356 -3.648 1.00 0.17 O ATOM 103 CG2 THR A 8 3.456 -8.688 -5.676 1.00 0.17 C ATOM 0 H THR A 8 0.973 -7.291 -4.019 1.00 0.12 H new ATOM 0 HA THR A 8 0.956 -8.694 -6.628 1.00 0.15 H new ATOM 0 HB THR A 8 2.267 -10.441 -5.408 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.171 -9.787 -3.352 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.375 -9.171 -5.343 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.397 -8.731 -6.764 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.456 -7.647 -5.353 1.00 0.17 H new ATOM 111 N LYS A 9 -0.811 -9.108 -3.967 1.00 0.15 N ATOM 112 CA LYS A 9 -2.060 -9.663 -3.488 1.00 0.17 C ATOM 113 C LYS A 9 -2.919 -8.536 -2.965 1.00 0.14 C ATOM 114 O LYS A 9 -2.408 -7.551 -2.438 1.00 0.17 O ATOM 115 CB LYS A 9 -1.840 -10.694 -2.385 1.00 0.22 C ATOM 116 CG LYS A 9 -3.095 -11.477 -2.032 1.00 0.33 C ATOM 117 CD LYS A 9 -2.807 -12.498 -0.954 1.00 1.11 C ATOM 118 CE LYS A 9 -4.070 -13.179 -0.457 1.00 1.47 C ATOM 119 NZ LYS A 9 -4.916 -12.265 0.358 1.00 2.36 N ATOM 0 H LYS A 9 -0.429 -8.367 -3.379 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.552 -10.172 -4.317 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.062 -11.390 -2.699 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.473 -10.188 -1.492 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.872 -10.793 -1.692 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.478 -11.978 -2.921 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -2.120 -13.250 -1.342 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.306 -12.010 -0.118 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.645 -13.541 -1.309 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -3.801 -14.051 0.139 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -5.404 -12.810 1.097 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -4.316 -11.540 0.802 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -5.620 -11.805 -0.254 1.00 2.36 H new ATOM 133 N LEU A 10 -4.212 -8.676 -3.121 1.00 0.13 N ATOM 134 CA LEU A 10 -5.137 -7.644 -2.726 1.00 0.13 C ATOM 135 C LEU A 10 -6.528 -8.215 -2.556 1.00 0.13 C ATOM 136 O LEU A 10 -6.965 -9.066 -3.333 1.00 0.17 O ATOM 137 CB LEU A 10 -5.136 -6.530 -3.764 1.00 0.13 C ATOM 138 CG LEU A 10 -6.171 -5.433 -3.548 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.591 -4.104 -3.967 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.441 -5.724 -4.335 1.00 0.18 C ATOM 0 H LEU A 10 -4.651 -9.504 -3.523 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.822 -7.233 -1.767 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.146 -6.074 -3.781 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.300 -6.972 -4.747 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.430 -5.398 -2.490 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.331 -3.319 -3.813 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.705 -3.889 -3.370 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.318 -4.143 -5.021 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.165 -4.927 -4.165 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.206 -5.780 -5.398 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.863 -6.674 -4.007 1.00 0.18 H new ATOM 152 N ASP A 11 -7.208 -7.737 -1.536 1.00 0.14 N ATOM 153 CA ASP A 11 -8.554 -8.181 -1.227 1.00 0.16 C ATOM 154 C ASP A 11 -9.372 -7.041 -0.647 1.00 0.16 C ATOM 155 O ASP A 11 -8.825 -6.122 -0.032 1.00 0.19 O ATOM 156 CB ASP A 11 -8.534 -9.328 -0.223 1.00 0.25 C ATOM 157 CG ASP A 11 -8.067 -10.646 -0.807 1.00 1.08 C ATOM 158 OD1 ASP A 11 -6.840 -10.869 -0.871 1.00 1.94 O ATOM 159 OD2 ASP A 11 -8.918 -11.460 -1.230 1.00 1.41 O ATOM 0 H ASP A 11 -6.845 -7.030 -0.897 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.006 -8.523 -2.158 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.883 -9.059 0.608 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -9.536 -9.458 0.186 1.00 0.25 H new ATOM 164 N GLY A 12 -10.678 -7.109 -0.844 1.00 0.23 N ATOM 165 CA GLY A 12 -11.578 -6.145 -0.246 1.00 0.23 C ATOM 166 C GLY A 12 -11.520 -4.786 -0.908 1.00 0.20 C ATOM 167 O GLY A 12 -11.053 -4.652 -2.043 1.00 0.27 O ATOM 0 H GLY A 12 -11.135 -7.821 -1.413 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.598 -6.526 -0.302 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.335 -6.038 0.811 1.00 0.23 H new ATOM 171 N SER A 13 -11.991 -3.778 -0.198 1.00 0.18 N ATOM 172 CA SER A 13 -12.034 -2.432 -0.712 1.00 0.18 C ATOM 173 C SER A 13 -10.841 -1.642 -0.198 1.00 0.15 C ATOM 174 O SER A 13 -10.639 -1.538 1.013 1.00 0.19 O ATOM 175 CB SER A 13 -13.336 -1.781 -0.273 1.00 0.23 C ATOM 176 OG SER A 13 -14.448 -2.584 -0.641 1.00 1.16 O ATOM 0 H SER A 13 -12.353 -3.875 0.751 1.00 0.18 H new ATOM 0 HA SER A 13 -11.988 -2.447 -1.801 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.329 -1.634 0.807 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.427 -0.795 -0.728 1.00 0.23 H new ATOM 0 HG SER A 13 -15.276 -2.149 -0.349 1.00 1.16 H new ATOM 182 N VAL A 14 -10.034 -1.116 -1.112 1.00 0.13 N ATOM 183 CA VAL A 14 -8.819 -0.409 -0.728 1.00 0.12 C ATOM 184 C VAL A 14 -8.599 0.846 -1.576 1.00 0.11 C ATOM 185 O VAL A 14 -9.057 0.945 -2.718 1.00 0.13 O ATOM 186 CB VAL A 14 -7.560 -1.301 -0.826 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.790 -2.662 -0.185 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.122 -1.445 -2.267 1.00 0.20 C ATOM 0 H VAL A 14 -10.198 -1.165 -2.118 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.966 -0.123 0.313 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.759 -0.812 -0.272 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.885 -3.263 -0.272 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.039 -2.531 0.868 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.612 -3.168 -0.691 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.235 -2.076 -2.316 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.924 -1.901 -2.847 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.891 -0.462 -2.677 1.00 0.20 H new ATOM 198 N THR A 15 -7.897 1.793 -0.987 1.00 0.10 N ATOM 199 CA THR A 15 -7.548 3.058 -1.616 1.00 0.10 C ATOM 200 C THR A 15 -6.174 3.496 -1.125 1.00 0.10 C ATOM 201 O THR A 15 -5.708 3.010 -0.104 1.00 0.10 O ATOM 202 CB THR A 15 -8.588 4.151 -1.288 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.383 3.749 -0.165 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.487 4.426 -2.483 1.00 0.17 C ATOM 0 H THR A 15 -7.543 1.705 -0.034 1.00 0.10 H new ATOM 0 HA THR A 15 -7.535 2.917 -2.697 1.00 0.10 H new ATOM 0 HB THR A 15 -8.052 5.068 -1.044 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.039 4.448 0.038 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.210 5.200 -2.224 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.881 4.762 -3.324 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.015 3.513 -2.758 1.00 0.17 H new ATOM 212 N VAL A 16 -5.497 4.363 -1.856 1.00 0.10 N ATOM 213 CA VAL A 16 -4.256 4.930 -1.352 1.00 0.11 C ATOM 214 C VAL A 16 -4.256 6.443 -1.509 1.00 0.11 C ATOM 215 O VAL A 16 -4.649 6.976 -2.545 1.00 0.12 O ATOM 216 CB VAL A 16 -2.991 4.313 -2.014 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.624 4.996 -3.325 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.815 4.365 -1.056 1.00 0.16 C ATOM 0 H VAL A 16 -5.776 4.686 -2.782 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.208 4.678 -0.293 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.230 3.275 -2.245 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.734 4.526 -3.744 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.451 4.900 -4.029 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.424 6.052 -3.142 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -0.937 3.930 -1.534 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.607 5.402 -0.791 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.055 3.801 -0.155 1.00 0.16 H new ATOM 228 N GLN A 17 -3.859 7.118 -0.451 1.00 0.12 N ATOM 229 CA GLN A 17 -3.746 8.562 -0.436 1.00 0.12 C ATOM 230 C GLN A 17 -2.308 8.960 -0.687 1.00 0.13 C ATOM 231 O GLN A 17 -1.492 8.966 0.229 1.00 0.13 O ATOM 232 CB GLN A 17 -4.209 9.102 0.919 1.00 0.14 C ATOM 233 CG GLN A 17 -5.605 9.686 0.899 1.00 0.21 C ATOM 234 CD GLN A 17 -6.118 10.025 2.286 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.346 10.394 3.173 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.414 9.875 2.492 1.00 0.51 N ATOM 0 H GLN A 17 -3.603 6.676 0.432 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.376 8.983 -1.220 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.173 8.296 1.652 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.509 9.868 1.253 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.609 10.586 0.285 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.285 8.976 0.428 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.019 9.567 1.731 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.810 10.067 3.412 1.00 0.51 H new ATOM 245 N SER A 18 -2.000 9.298 -1.920 1.00 0.16 N ATOM 246 CA SER A 18 -0.639 9.655 -2.283 1.00 0.21 C ATOM 247 C SER A 18 -0.207 10.932 -1.558 1.00 0.24 C ATOM 248 O SER A 18 -1.013 11.537 -0.852 1.00 0.25 O ATOM 249 CB SER A 18 -0.521 9.811 -3.798 1.00 0.28 C ATOM 250 OG SER A 18 -0.861 8.601 -4.457 1.00 1.25 O ATOM 0 H SER A 18 -2.669 9.334 -2.689 1.00 0.16 H new ATOM 0 HA SER A 18 0.031 8.853 -1.972 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.177 10.612 -4.138 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.497 10.100 -4.060 1.00 0.28 H new ATOM 0 HG SER A 18 -0.102 7.982 -4.416 1.00 1.25 H new ATOM 256 N ILE A 19 1.039 11.348 -1.717 1.00 0.29 N ATOM 257 CA ILE A 19 1.545 12.502 -0.969 1.00 0.33 C ATOM 258 C ILE A 19 0.740 13.778 -1.230 1.00 0.40 C ATOM 259 O ILE A 19 0.661 14.653 -0.370 1.00 0.59 O ATOM 260 CB ILE A 19 3.035 12.761 -1.249 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.308 12.810 -2.753 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.891 11.699 -0.572 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.782 12.856 -3.097 1.00 0.53 C ATOM 0 H ILE A 19 1.715 10.915 -2.346 1.00 0.29 H new ATOM 0 HA ILE A 19 1.426 12.241 0.083 1.00 0.33 H new ATOM 0 HB ILE A 19 3.301 13.733 -0.833 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.860 11.935 -3.224 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.817 13.687 -3.175 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.943 11.894 -0.778 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.721 11.726 0.504 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.622 10.715 -0.957 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.902 12.889 -4.180 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.231 13.745 -2.655 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.275 11.967 -2.705 1.00 0.53 H new ATOM 275 N ASN A 20 0.123 13.876 -2.403 1.00 0.40 N ATOM 276 CA ASN A 20 -0.709 15.037 -2.719 1.00 0.46 C ATOM 277 C ASN A 20 -2.089 14.898 -2.089 1.00 0.40 C ATOM 278 O ASN A 20 -2.871 15.845 -2.070 1.00 0.49 O ATOM 279 CB ASN A 20 -0.857 15.221 -4.232 1.00 0.56 C ATOM 280 CG ASN A 20 0.464 15.492 -4.918 1.00 0.95 C ATOM 281 OD1 ASN A 20 0.928 16.630 -4.970 1.00 1.96 O ATOM 282 ND2 ASN A 20 1.066 14.455 -5.474 1.00 0.83 N ATOM 0 H ASN A 20 0.180 13.177 -3.143 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.211 15.915 -2.307 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.308 14.326 -4.661 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.540 16.047 -4.429 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.949 14.583 -5.969 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.648 13.527 -5.408 1.00 0.83 H new ATOM 289 N GLY A 21 -2.378 13.710 -1.580 1.00 0.31 N ATOM 290 CA GLY A 21 -3.672 13.444 -0.978 1.00 0.29 C ATOM 291 C GLY A 21 -4.624 12.805 -1.960 1.00 0.27 C ATOM 292 O GLY A 21 -5.792 12.571 -1.647 1.00 0.32 O ATOM 0 H GLY A 21 -1.735 12.918 -1.572 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.545 12.789 -0.116 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.101 14.376 -0.610 1.00 0.29 H new ATOM 296 N GLN A 22 -4.122 12.534 -3.157 1.00 0.26 N ATOM 297 CA GLN A 22 -4.899 11.850 -4.176 1.00 0.25 C ATOM 298 C GLN A 22 -5.215 10.426 -3.740 1.00 0.19 C ATOM 299 O GLN A 22 -4.308 9.636 -3.486 1.00 0.18 O ATOM 300 CB GLN A 22 -4.134 11.829 -5.499 1.00 0.32 C ATOM 301 CG GLN A 22 -4.157 13.150 -6.250 1.00 0.48 C ATOM 302 CD GLN A 22 -5.556 13.555 -6.681 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.023 13.168 -7.750 1.00 2.21 O ATOM 304 NE2 GLN A 22 -6.225 14.350 -5.863 1.00 2.08 N ATOM 0 H GLN A 22 -3.175 12.780 -3.445 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.835 12.391 -4.314 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.098 11.553 -5.303 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.555 11.053 -6.138 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.736 13.931 -5.616 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.518 13.074 -7.130 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.803 14.649 -4.984 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -7.163 14.664 -6.111 1.00 2.08 H new ATOM 313 N GLU A 23 -6.498 10.113 -3.641 1.00 0.21 N ATOM 314 CA GLU A 23 -6.930 8.790 -3.223 1.00 0.16 C ATOM 315 C GLU A 23 -7.220 7.935 -4.446 1.00 0.19 C ATOM 316 O GLU A 23 -8.205 8.154 -5.150 1.00 0.28 O ATOM 317 CB GLU A 23 -8.174 8.897 -2.356 1.00 0.19 C ATOM 318 CG GLU A 23 -8.276 7.840 -1.278 1.00 0.58 C ATOM 319 CD GLU A 23 -9.387 8.147 -0.298 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.512 7.650 -0.499 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.138 8.861 0.696 1.00 0.97 O ATOM 0 H GLU A 23 -7.260 10.760 -3.845 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.136 8.323 -2.641 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.192 9.881 -1.887 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.055 8.833 -2.995 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.454 6.868 -1.737 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.328 7.772 -0.744 1.00 0.58 H new ATOM 328 N ARG A 24 -6.355 6.972 -4.700 1.00 0.21 N ATOM 329 CA ARG A 24 -6.512 6.087 -5.839 1.00 0.30 C ATOM 330 C ARG A 24 -6.989 4.724 -5.369 1.00 0.27 C ATOM 331 O ARG A 24 -6.590 4.262 -4.302 1.00 0.33 O ATOM 332 CB ARG A 24 -5.174 5.952 -6.585 1.00 0.43 C ATOM 333 CG ARG A 24 -4.603 4.541 -6.591 1.00 0.45 C ATOM 334 CD ARG A 24 -3.328 4.449 -7.407 1.00 0.51 C ATOM 335 NE ARG A 24 -2.329 5.412 -6.967 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.122 5.094 -6.511 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.743 3.824 -6.415 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.294 6.061 -6.157 1.00 1.22 N ATOM 0 H ARG A 24 -5.531 6.782 -4.129 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.253 6.506 -6.519 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.310 6.281 -7.615 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.447 6.624 -6.129 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.402 4.227 -5.567 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -5.344 3.852 -6.996 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.919 3.441 -7.329 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -3.558 4.619 -8.459 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.573 6.401 -7.012 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.382 3.079 -6.693 1.00 1.55 H new ATOM 0 HH12 ARG A 24 0.186 3.594 -6.063 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.585 7.036 -6.236 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.636 5.833 -5.805 1.00 1.22 H new ATOM 352 N VAL A 25 -7.848 4.087 -6.147 1.00 0.26 N ATOM 353 CA VAL A 25 -8.210 2.710 -5.868 1.00 0.25 C ATOM 354 C VAL A 25 -7.054 1.811 -6.259 1.00 0.23 C ATOM 355 O VAL A 25 -6.478 1.949 -7.340 1.00 0.32 O ATOM 356 CB VAL A 25 -9.492 2.262 -6.606 1.00 0.31 C ATOM 357 CG1 VAL A 25 -9.307 2.297 -8.117 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.922 0.875 -6.148 1.00 0.32 C ATOM 0 H VAL A 25 -8.301 4.495 -6.965 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.420 2.634 -4.801 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.282 2.969 -6.353 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -10.228 1.976 -8.604 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -9.066 3.313 -8.431 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.495 1.627 -8.400 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.826 0.580 -6.680 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.127 0.160 -6.359 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.121 0.891 -5.076 1.00 0.32 H new ATOM 368 N LEU A 26 -6.682 0.925 -5.372 1.00 0.16 N ATOM 369 CA LEU A 26 -5.585 0.029 -5.656 1.00 0.15 C ATOM 370 C LEU A 26 -6.099 -1.271 -6.237 1.00 0.15 C ATOM 371 O LEU A 26 -7.014 -1.895 -5.699 1.00 0.28 O ATOM 372 CB LEU A 26 -4.741 -0.242 -4.408 1.00 0.15 C ATOM 373 CG LEU A 26 -3.891 0.932 -3.913 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.956 0.468 -2.809 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.094 1.551 -5.057 1.00 0.32 C ATOM 0 H LEU A 26 -7.115 0.803 -4.456 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.944 0.515 -6.391 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.407 -0.550 -3.602 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.080 -1.084 -4.615 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.559 1.696 -3.516 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.356 1.309 -2.463 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.541 0.074 -1.978 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.299 -0.313 -3.193 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.499 2.382 -4.678 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.433 0.799 -5.489 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.779 1.915 -5.823 1.00 0.32 H new ATOM 387 N LYS A 27 -5.540 -1.636 -7.370 1.00 0.30 N ATOM 388 CA LYS A 27 -5.784 -2.924 -7.972 1.00 0.27 C ATOM 389 C LYS A 27 -4.506 -3.729 -7.865 1.00 0.21 C ATOM 390 O LYS A 27 -3.508 -3.233 -7.336 1.00 0.26 O ATOM 391 CB LYS A 27 -6.181 -2.756 -9.438 1.00 0.42 C ATOM 392 CG LYS A 27 -7.190 -1.651 -9.681 1.00 0.61 C ATOM 393 CD LYS A 27 -7.592 -1.592 -11.141 1.00 0.83 C ATOM 394 CE LYS A 27 -8.564 -0.462 -11.407 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.925 0.874 -11.258 1.00 1.65 N ATOM 0 H LYS A 27 -4.901 -1.044 -7.900 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.600 -3.435 -7.461 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.286 -2.552 -10.025 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.593 -3.697 -9.802 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.073 -1.818 -9.064 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.766 -0.694 -9.378 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -6.703 -1.461 -11.758 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.046 -2.539 -11.432 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -8.966 -0.560 -12.415 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -9.406 -0.539 -10.719 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.435 1.425 -10.538 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.934 0.754 -10.965 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -7.958 1.378 -12.167 1.00 1.65 H new ATOM 409 N LEU A 28 -4.509 -4.954 -8.343 1.00 0.19 N ATOM 410 CA LEU A 28 -3.276 -5.714 -8.354 1.00 0.16 C ATOM 411 C LEU A 28 -2.311 -5.095 -9.347 1.00 0.18 C ATOM 412 O LEU A 28 -2.720 -4.600 -10.397 1.00 0.21 O ATOM 413 CB LEU A 28 -3.483 -7.172 -8.736 1.00 0.15 C ATOM 414 CG LEU A 28 -2.535 -8.124 -8.015 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.132 -8.547 -6.686 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.197 -9.329 -8.873 1.00 0.15 C ATOM 0 H LEU A 28 -5.326 -5.436 -8.719 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.879 -5.685 -7.339 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.511 -7.456 -8.513 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.348 -7.281 -9.812 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.601 -7.595 -7.824 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.447 -9.227 -6.179 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.296 -7.667 -6.064 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.083 -9.052 -6.858 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.519 -9.986 -8.327 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.111 -9.871 -9.115 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.717 -8.997 -9.794 1.00 0.15 H new ATOM 428 N GLY A 29 -1.037 -5.106 -9.013 1.00 0.19 N ATOM 429 CA GLY A 29 -0.041 -4.612 -9.933 1.00 0.21 C ATOM 430 C GLY A 29 0.186 -3.120 -9.816 1.00 0.19 C ATOM 431 O GLY A 29 1.129 -2.590 -10.409 1.00 0.24 O ATOM 0 H GLY A 29 -0.673 -5.447 -8.123 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.900 -5.132 -9.754 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.347 -4.848 -10.952 1.00 0.21 H new ATOM 435 N ASP A 30 -0.674 -2.432 -9.066 1.00 0.19 N ATOM 436 CA ASP A 30 -0.481 -1.008 -8.827 1.00 0.16 C ATOM 437 C ASP A 30 0.767 -0.792 -7.996 1.00 0.13 C ATOM 438 O ASP A 30 1.084 -1.583 -7.106 1.00 0.16 O ATOM 439 CB ASP A 30 -1.681 -0.357 -8.127 1.00 0.21 C ATOM 440 CG ASP A 30 -2.775 0.059 -9.091 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.742 -0.702 -9.276 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.680 1.164 -9.663 1.00 1.48 O ATOM 0 H ASP A 30 -1.499 -2.833 -8.620 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.376 -0.532 -9.802 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.093 -1.056 -7.399 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.341 0.518 -7.573 1.00 0.21 H new ATOM 447 N PRO A 31 1.501 0.272 -8.299 1.00 0.12 N ATOM 448 CA PRO A 31 2.740 0.600 -7.619 1.00 0.12 C ATOM 449 C PRO A 31 2.523 1.477 -6.390 1.00 0.13 C ATOM 450 O PRO A 31 1.663 2.362 -6.380 1.00 0.22 O ATOM 451 CB PRO A 31 3.486 1.359 -8.705 1.00 0.19 C ATOM 452 CG PRO A 31 2.414 2.129 -9.398 1.00 0.19 C ATOM 453 CD PRO A 31 1.185 1.252 -9.355 1.00 0.18 C ATOM 0 HA PRO A 31 3.261 -0.275 -7.230 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.244 2.019 -8.284 1.00 0.19 H new ATOM 0 HB3 PRO A 31 3.997 0.681 -9.388 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.232 3.082 -8.900 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.697 2.355 -10.426 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.290 1.826 -9.116 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.005 0.766 -10.314 1.00 0.18 H new ATOM 461 N ILE A 32 3.300 1.218 -5.356 1.00 0.10 N ATOM 462 CA ILE A 32 3.272 2.020 -4.156 1.00 0.11 C ATOM 463 C ILE A 32 4.466 2.952 -4.140 1.00 0.11 C ATOM 464 O ILE A 32 5.580 2.553 -4.474 1.00 0.12 O ATOM 465 CB ILE A 32 3.299 1.143 -2.891 1.00 0.11 C ATOM 466 CG1 ILE A 32 2.021 0.318 -2.785 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.488 1.993 -1.657 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.768 1.143 -2.567 1.00 0.13 C ATOM 0 H ILE A 32 3.966 0.446 -5.328 1.00 0.10 H new ATOM 0 HA ILE A 32 2.345 2.593 -4.157 1.00 0.11 H new ATOM 0 HB ILE A 32 4.144 0.459 -2.966 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.903 -0.268 -3.696 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.125 -0.389 -1.962 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.504 1.354 -0.774 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.431 2.536 -1.730 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.666 2.704 -1.575 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.096 0.482 -2.503 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.862 1.709 -1.640 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.636 1.832 -3.401 1.00 0.13 H new ATOM 480 N PHE A 33 4.224 4.184 -3.764 1.00 0.12 N ATOM 481 CA PHE A 33 5.276 5.177 -3.664 1.00 0.13 C ATOM 482 C PHE A 33 5.461 5.580 -2.204 1.00 0.12 C ATOM 483 O PHE A 33 4.536 5.471 -1.396 1.00 0.14 O ATOM 484 CB PHE A 33 4.942 6.399 -4.526 1.00 0.15 C ATOM 485 CG PHE A 33 4.770 6.086 -5.990 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.822 6.235 -6.882 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.554 5.636 -6.470 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.661 5.940 -8.223 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.386 5.342 -7.810 1.00 0.29 C ATOM 490 CZ PHE A 33 4.466 5.527 -8.697 1.00 0.25 C ATOM 0 H PHE A 33 3.296 4.530 -3.518 1.00 0.12 H new ATOM 0 HA PHE A 33 6.208 4.750 -4.033 1.00 0.13 H new ATOM 0 HB2 PHE A 33 4.025 6.855 -4.152 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.735 7.138 -4.413 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.779 6.586 -6.524 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.725 5.513 -5.789 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.498 6.041 -8.897 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.438 4.975 -8.174 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.338 5.339 -9.753 1.00 0.25 H new ATOM 500 N PHE A 34 6.661 6.025 -1.864 1.00 0.11 N ATOM 501 CA PHE A 34 6.986 6.365 -0.483 1.00 0.11 C ATOM 502 C PHE A 34 6.242 7.623 -0.062 1.00 0.11 C ATOM 503 O PHE A 34 6.523 8.717 -0.556 1.00 0.18 O ATOM 504 CB PHE A 34 8.496 6.582 -0.335 1.00 0.11 C ATOM 505 CG PHE A 34 9.059 6.130 0.986 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.878 6.900 2.124 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.759 4.941 1.091 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.385 6.497 3.339 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.271 4.529 2.308 1.00 0.16 C ATOM 510 CZ PHE A 34 10.110 5.281 3.414 1.00 0.16 C ATOM 0 H PHE A 34 7.427 6.160 -2.524 1.00 0.11 H new ATOM 0 HA PHE A 34 6.679 5.540 0.160 1.00 0.11 H new ATOM 0 HB2 PHE A 34 9.008 6.050 -1.136 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.714 7.642 -0.466 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.332 7.829 2.057 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.907 4.329 0.214 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.233 7.099 4.223 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.806 3.593 2.372 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.532 4.959 4.355 1.00 0.16 H new ATOM 520 N GLY A 35 5.292 7.464 0.847 1.00 0.10 N ATOM 521 CA GLY A 35 4.544 8.600 1.336 1.00 0.12 C ATOM 522 C GLY A 35 3.046 8.441 1.168 1.00 0.10 C ATOM 523 O GLY A 35 2.279 9.283 1.631 1.00 0.17 O ATOM 0 H GLY A 35 5.027 6.567 1.254 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.772 8.751 2.391 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.870 9.497 0.809 1.00 0.12 H new ATOM 527 N GLU A 36 2.612 7.372 0.510 1.00 0.12 N ATOM 528 CA GLU A 36 1.186 7.179 0.280 1.00 0.11 C ATOM 529 C GLU A 36 0.519 6.540 1.485 1.00 0.11 C ATOM 530 O GLU A 36 1.049 5.617 2.104 1.00 0.16 O ATOM 531 CB GLU A 36 0.926 6.352 -0.979 1.00 0.14 C ATOM 532 CG GLU A 36 1.778 6.783 -2.139 1.00 0.17 C ATOM 533 CD GLU A 36 1.638 5.894 -3.344 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.589 4.668 -3.158 1.00 0.28 O ATOM 535 OE2 GLU A 36 1.563 6.411 -4.473 1.00 0.52 O ATOM 0 H GLU A 36 3.213 6.639 0.133 1.00 0.12 H new ATOM 0 HA GLU A 36 0.747 8.165 0.128 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.116 5.300 -0.764 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.125 6.436 -1.254 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.513 7.803 -2.416 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.822 6.799 -1.827 1.00 0.17 H new ATOM 542 N THR A 37 -0.639 7.067 1.813 1.00 0.11 N ATOM 543 CA THR A 37 -1.415 6.628 2.951 1.00 0.12 C ATOM 544 C THR A 37 -2.472 5.626 2.515 1.00 0.11 C ATOM 545 O THR A 37 -3.462 5.991 1.896 1.00 0.12 O ATOM 546 CB THR A 37 -2.092 7.839 3.609 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.112 8.848 3.880 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.782 7.441 4.894 1.00 0.14 C ATOM 0 H THR A 37 -1.075 7.825 1.288 1.00 0.11 H new ATOM 0 HA THR A 37 -0.749 6.147 3.668 1.00 0.12 H new ATOM 0 HB THR A 37 -2.843 8.230 2.923 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.545 9.621 4.298 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.253 8.317 5.340 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.542 6.689 4.681 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.049 7.030 5.588 1.00 0.14 H new ATOM 556 N VAL A 38 -2.265 4.366 2.841 1.00 0.12 N ATOM 557 CA VAL A 38 -3.143 3.316 2.355 1.00 0.12 C ATOM 558 C VAL A 38 -4.406 3.224 3.199 1.00 0.13 C ATOM 559 O VAL A 38 -4.351 3.229 4.430 1.00 0.16 O ATOM 560 CB VAL A 38 -2.454 1.942 2.333 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.277 0.963 1.507 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.036 2.051 1.794 1.00 0.16 C ATOM 0 H VAL A 38 -1.502 4.044 3.436 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.404 3.587 1.332 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.389 1.569 3.355 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -2.783 -0.009 1.496 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.269 0.860 1.946 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.369 1.335 0.487 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.572 1.065 1.789 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.062 2.445 0.778 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.456 2.722 2.428 1.00 0.16 H new ATOM 572 N LEU A 39 -5.529 3.148 2.513 1.00 0.15 N ATOM 573 CA LEU A 39 -6.832 3.028 3.131 1.00 0.15 C ATOM 574 C LEU A 39 -7.444 1.684 2.775 1.00 0.17 C ATOM 575 O LEU A 39 -7.516 1.324 1.606 1.00 0.27 O ATOM 576 CB LEU A 39 -7.748 4.145 2.630 1.00 0.16 C ATOM 577 CG LEU A 39 -7.262 5.564 2.919 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.687 6.191 1.662 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.393 6.403 3.480 1.00 0.27 C ATOM 0 H LEU A 39 -5.561 3.168 1.494 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.721 3.106 4.213 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -7.874 4.034 1.553 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.732 4.016 3.081 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.470 5.521 3.667 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.345 7.202 1.883 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -5.847 5.593 1.309 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.456 6.229 0.890 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -8.032 7.412 3.681 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.207 6.446 2.757 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.754 5.955 4.406 1.00 0.27 H new ATOM 591 N THR A 40 -7.845 0.931 3.775 1.00 0.14 N ATOM 592 CA THR A 40 -8.592 -0.286 3.533 1.00 0.16 C ATOM 593 C THR A 40 -9.952 -0.192 4.205 1.00 0.18 C ATOM 594 O THR A 40 -10.118 0.528 5.189 1.00 0.22 O ATOM 595 CB THR A 40 -7.846 -1.538 4.031 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.620 -1.465 5.442 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.514 -1.697 3.313 1.00 0.22 C ATOM 0 H THR A 40 -7.668 1.137 4.758 1.00 0.14 H new ATOM 0 HA THR A 40 -8.714 -0.389 2.455 1.00 0.16 H new ATOM 0 HB THR A 40 -8.472 -2.404 3.813 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.024 -2.193 5.716 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.006 -2.588 3.682 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.688 -1.796 2.241 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.893 -0.821 3.501 1.00 0.22 H new ATOM 605 N GLY A 41 -10.922 -0.892 3.658 1.00 0.22 N ATOM 606 CA GLY A 41 -12.251 -0.888 4.222 1.00 0.27 C ATOM 607 C GLY A 41 -12.808 -2.284 4.382 1.00 0.43 C ATOM 608 O GLY A 41 -12.615 -3.131 3.512 1.00 0.90 O ATOM 0 H GLY A 41 -10.814 -1.470 2.824 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.230 -0.394 5.193 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.914 -0.305 3.582 1.00 0.27 H new ATOM 637 N SER A 45 -7.617 -6.284 2.480 1.00 0.22 N ATOM 638 CA SER A 45 -6.328 -6.885 2.791 1.00 0.25 C ATOM 639 C SER A 45 -5.416 -6.729 1.585 1.00 0.27 C ATOM 640 O SER A 45 -5.850 -6.921 0.461 1.00 0.49 O ATOM 641 CB SER A 45 -6.482 -8.368 3.132 1.00 0.30 C ATOM 642 OG SER A 45 -7.415 -8.564 4.183 1.00 0.85 O ATOM 0 HA SER A 45 -5.901 -6.382 3.659 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.809 -8.914 2.247 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.515 -8.779 3.421 1.00 0.30 H new ATOM 0 HG SER A 45 -8.150 -7.922 4.092 1.00 0.85 H new ATOM 648 N VAL A 46 -4.170 -6.355 1.799 1.00 0.15 N ATOM 649 CA VAL A 46 -3.277 -6.084 0.676 1.00 0.13 C ATOM 650 C VAL A 46 -1.869 -6.576 0.964 1.00 0.14 C ATOM 651 O VAL A 46 -1.358 -6.406 2.067 1.00 0.25 O ATOM 652 CB VAL A 46 -3.198 -4.575 0.365 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.522 -4.323 -0.972 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.566 -3.920 0.410 1.00 0.21 C ATOM 0 H VAL A 46 -3.753 -6.232 2.721 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.692 -6.615 -0.181 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.588 -4.118 1.144 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.481 -3.251 -1.163 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.510 -4.726 -0.949 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.089 -4.811 -1.764 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.468 -2.858 0.186 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.218 -4.388 -0.327 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -4.996 -4.043 1.404 1.00 0.21 H new ATOM 664 N THR A 47 -1.255 -7.175 -0.037 1.00 0.14 N ATOM 665 CA THR A 47 0.131 -7.575 0.041 1.00 0.14 C ATOM 666 C THR A 47 0.972 -6.680 -0.853 1.00 0.12 C ATOM 667 O THR A 47 0.920 -6.781 -2.085 1.00 0.12 O ATOM 668 CB THR A 47 0.328 -9.036 -0.390 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.427 -9.906 0.467 1.00 0.19 O ATOM 670 CG2 THR A 47 1.801 -9.420 -0.356 1.00 0.17 C ATOM 0 H THR A 47 -1.705 -7.397 -0.925 1.00 0.14 H new ATOM 0 HA THR A 47 0.444 -7.479 1.081 1.00 0.14 H new ATOM 0 HB THR A 47 -0.029 -9.142 -1.415 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.349 -10.829 0.147 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.913 -10.459 -0.665 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.360 -8.777 -1.035 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.185 -9.300 0.657 1.00 0.17 H new ATOM 678 N ILE A 48 1.716 -5.785 -0.235 1.00 0.10 N ATOM 679 CA ILE A 48 2.608 -4.915 -0.966 1.00 0.10 C ATOM 680 C ILE A 48 3.998 -5.509 -1.001 1.00 0.10 C ATOM 681 O ILE A 48 4.687 -5.588 0.018 1.00 0.13 O ATOM 682 CB ILE A 48 2.649 -3.510 -0.349 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.269 -2.877 -0.476 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.704 -2.646 -1.037 1.00 0.13 C ATOM 685 CD1 ILE A 48 1.038 -1.743 0.487 1.00 0.15 C ATOM 0 H ILE A 48 1.719 -5.643 0.775 1.00 0.10 H new ATOM 0 HA ILE A 48 2.230 -4.823 -1.984 1.00 0.10 H new ATOM 0 HB ILE A 48 2.921 -3.584 0.704 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.138 -2.511 -1.494 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.510 -3.642 -0.313 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.715 -1.655 -0.583 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.684 -3.109 -0.922 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.467 -2.557 -2.097 1.00 0.13 H new ATOM 0 HD11 ILE A 48 0.036 -1.340 0.341 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.137 -2.108 1.509 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.774 -0.959 0.309 1.00 0.15 H new ATOM 697 N ALA A 49 4.386 -5.956 -2.172 1.00 0.09 N ATOM 698 CA ALA A 49 5.703 -6.503 -2.374 1.00 0.10 C ATOM 699 C ALA A 49 6.685 -5.374 -2.602 1.00 0.09 C ATOM 700 O ALA A 49 6.768 -4.825 -3.705 1.00 0.11 O ATOM 701 CB ALA A 49 5.710 -7.453 -3.553 1.00 0.14 C ATOM 0 H ALA A 49 3.800 -5.950 -3.007 1.00 0.09 H new ATOM 0 HA ALA A 49 5.997 -7.063 -1.486 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.714 -7.856 -3.690 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.013 -8.270 -3.366 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.408 -6.918 -4.453 1.00 0.14 H new ATOM 707 N PHE A 50 7.402 -5.011 -1.558 1.00 0.09 N ATOM 708 CA PHE A 50 8.374 -3.945 -1.649 1.00 0.10 C ATOM 709 C PHE A 50 9.520 -4.355 -2.541 1.00 0.12 C ATOM 710 O PHE A 50 9.936 -5.515 -2.560 1.00 0.16 O ATOM 711 CB PHE A 50 8.878 -3.542 -0.264 1.00 0.11 C ATOM 712 CG PHE A 50 7.834 -2.826 0.536 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.223 -3.451 1.612 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.478 -1.527 0.230 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.275 -2.792 2.367 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.529 -0.865 0.981 1.00 0.28 C ATOM 717 CZ PHE A 50 5.873 -1.504 1.984 1.00 0.28 C ATOM 0 H PHE A 50 7.328 -5.441 -0.636 1.00 0.09 H new ATOM 0 HA PHE A 50 7.888 -3.075 -2.090 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.199 -4.433 0.276 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.753 -2.901 -0.371 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.493 -4.466 1.862 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.946 -1.026 -0.604 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.848 -3.261 3.241 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.306 0.170 0.770 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.046 -1.023 2.484 1.00 0.28 H new ATOM 727 N VAL A 51 10.027 -3.378 -3.265 1.00 0.11 N ATOM 728 CA VAL A 51 11.043 -3.592 -4.277 1.00 0.14 C ATOM 729 C VAL A 51 12.388 -3.962 -3.632 1.00 0.16 C ATOM 730 O VAL A 51 13.396 -4.164 -4.308 1.00 0.25 O ATOM 731 CB VAL A 51 11.157 -2.324 -5.151 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.948 -1.229 -4.457 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.724 -2.653 -6.511 1.00 0.19 C ATOM 0 H VAL A 51 9.743 -2.403 -3.167 1.00 0.11 H new ATOM 0 HA VAL A 51 10.757 -4.430 -4.912 1.00 0.14 H new ATOM 0 HB VAL A 51 10.150 -1.935 -5.301 1.00 0.15 H new ATOM 0 HG11 VAL A 51 12.005 -0.355 -5.105 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.453 -0.958 -3.525 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.955 -1.588 -4.242 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.794 -1.742 -7.106 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.717 -3.088 -6.396 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.071 -3.366 -7.014 1.00 0.19 H new ATOM 743 N ASP A 52 12.366 -4.058 -2.307 1.00 0.17 N ATOM 744 CA ASP A 52 13.521 -4.458 -1.506 1.00 0.21 C ATOM 745 C ASP A 52 13.619 -5.981 -1.421 1.00 0.24 C ATOM 746 O ASP A 52 14.692 -6.542 -1.191 1.00 0.33 O ATOM 747 CB ASP A 52 13.353 -3.863 -0.105 1.00 0.28 C ATOM 748 CG ASP A 52 14.240 -4.485 0.955 1.00 0.56 C ATOM 749 OD1 ASP A 52 13.817 -5.469 1.583 1.00 0.75 O ATOM 750 OD2 ASP A 52 15.386 -4.013 1.121 1.00 0.72 O ATOM 0 H ASP A 52 11.535 -3.858 -1.750 1.00 0.17 H new ATOM 0 HA ASP A 52 14.437 -4.092 -1.969 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.560 -2.794 -0.151 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.312 -3.974 0.200 1.00 0.28 H new ATOM 755 N GLY A 53 12.493 -6.641 -1.647 1.00 0.21 N ATOM 756 CA GLY A 53 12.431 -8.083 -1.509 1.00 0.26 C ATOM 757 C GLY A 53 11.489 -8.485 -0.396 1.00 0.24 C ATOM 758 O GLY A 53 11.043 -9.630 -0.320 1.00 0.27 O ATOM 0 H GLY A 53 11.616 -6.201 -1.925 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.100 -8.527 -2.448 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.428 -8.475 -1.305 1.00 0.26 H new ATOM 762 N THR A 54 11.182 -7.529 0.463 1.00 0.22 N ATOM 763 CA THR A 54 10.264 -7.744 1.565 1.00 0.22 C ATOM 764 C THR A 54 8.821 -7.499 1.132 1.00 0.19 C ATOM 765 O THR A 54 8.567 -6.709 0.226 1.00 0.25 O ATOM 766 CB THR A 54 10.615 -6.820 2.742 1.00 0.26 C ATOM 767 OG1 THR A 54 11.104 -5.562 2.249 1.00 0.29 O ATOM 768 CG2 THR A 54 11.661 -7.456 3.635 1.00 0.36 C ATOM 0 H THR A 54 11.562 -6.584 0.416 1.00 0.22 H new ATOM 0 HA THR A 54 10.360 -8.782 1.882 1.00 0.22 H new ATOM 0 HB THR A 54 9.711 -6.656 3.328 1.00 0.26 H new ATOM 0 HG1 THR A 54 12.064 -5.634 2.064 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.893 -6.783 4.460 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.278 -8.397 4.030 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.566 -7.646 3.057 1.00 0.36 H new ATOM 776 N ASP A 55 7.883 -8.188 1.767 1.00 0.21 N ATOM 777 CA ASP A 55 6.468 -8.007 1.459 1.00 0.19 C ATOM 778 C ASP A 55 5.713 -7.691 2.738 1.00 0.25 C ATOM 779 O ASP A 55 6.113 -8.121 3.821 1.00 0.44 O ATOM 780 CB ASP A 55 5.853 -9.264 0.818 1.00 0.24 C ATOM 781 CG ASP A 55 6.699 -9.879 -0.280 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.827 -9.254 -1.353 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.263 -10.971 -0.072 1.00 0.80 O ATOM 0 H ASP A 55 8.073 -8.875 2.496 1.00 0.21 H new ATOM 0 HA ASP A 55 6.386 -7.187 0.746 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.687 -10.010 1.595 1.00 0.24 H new ATOM 0 HB3 ASP A 55 4.876 -9.008 0.408 1.00 0.24 H new ATOM 788 N VAL A 56 4.636 -6.935 2.623 1.00 0.16 N ATOM 789 CA VAL A 56 3.823 -6.587 3.773 1.00 0.21 C ATOM 790 C VAL A 56 2.377 -6.970 3.561 1.00 0.22 C ATOM 791 O VAL A 56 1.977 -7.352 2.462 1.00 0.30 O ATOM 792 CB VAL A 56 3.891 -5.088 4.074 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.210 -4.737 4.729 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.638 -4.293 2.813 1.00 1.29 C ATOM 0 H VAL A 56 4.303 -6.549 1.740 1.00 0.16 H new ATOM 0 HA VAL A 56 4.227 -7.145 4.618 1.00 0.21 H new ATOM 0 HB VAL A 56 3.108 -4.824 4.784 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.240 -3.667 4.936 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.311 -5.290 5.663 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.030 -5.001 4.061 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.689 -3.228 3.038 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.393 -4.543 2.068 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.649 -4.535 2.423 1.00 1.29 H new ATOM 804 N VAL A 57 1.599 -6.854 4.619 1.00 0.17 N ATOM 805 CA VAL A 57 0.182 -7.153 4.553 1.00 0.20 C ATOM 806 C VAL A 57 -0.617 -6.105 5.322 1.00 0.21 C ATOM 807 O VAL A 57 -0.293 -5.765 6.463 1.00 0.30 O ATOM 808 CB VAL A 57 -0.129 -8.573 5.083 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.267 -8.718 6.545 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.602 -8.912 4.882 1.00 0.78 C ATOM 0 H VAL A 57 1.925 -6.554 5.538 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.115 -7.124 3.505 1.00 0.20 H new ATOM 0 HB VAL A 57 0.467 -9.282 4.508 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.035 -9.727 6.886 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.336 -8.535 6.652 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.286 -7.996 7.145 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.800 -9.915 5.261 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.218 -8.192 5.421 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.843 -8.872 3.820 1.00 0.78 H new ATOM 820 N ILE A 58 -1.637 -5.572 4.678 1.00 0.18 N ATOM 821 CA ILE A 58 -2.478 -4.557 5.285 1.00 0.22 C ATOM 822 C ILE A 58 -3.813 -5.164 5.690 1.00 0.29 C ATOM 823 O ILE A 58 -4.393 -5.951 4.940 1.00 0.32 O ATOM 824 CB ILE A 58 -2.726 -3.388 4.313 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.403 -2.929 3.696 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.405 -2.233 5.040 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.540 -1.723 2.802 1.00 0.25 C ATOM 0 H ILE A 58 -1.905 -5.827 3.727 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.962 -4.175 6.166 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.384 -3.727 3.513 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.699 -2.700 4.496 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -0.976 -3.750 3.121 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.575 -1.413 4.342 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.360 -2.569 5.444 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.767 -1.890 5.854 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.563 -1.455 2.400 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.219 -1.954 1.981 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -1.938 -0.887 3.377 1.00 0.25 H new ATOM 839 N GLY A 59 -4.281 -4.809 6.882 1.00 0.35 N ATOM 840 CA GLY A 59 -5.552 -5.311 7.364 1.00 0.43 C ATOM 841 C GLY A 59 -6.728 -4.560 6.775 1.00 0.50 C ATOM 842 O GLY A 59 -6.574 -3.832 5.797 1.00 1.02 O ATOM 0 H GLY A 59 -3.799 -4.180 7.524 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.639 -6.369 7.117 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.582 -5.234 8.451 1.00 0.43 H new ATOM 846 N GLY A 60 -7.893 -4.703 7.385 1.00 0.35 N ATOM 847 CA GLY A 60 -9.100 -4.139 6.824 1.00 0.36 C ATOM 848 C GLY A 60 -9.639 -3.020 7.673 1.00 0.33 C ATOM 849 O GLY A 60 -9.442 -3.019 8.889 1.00 0.40 O ATOM 0 H GLY A 60 -8.024 -5.203 8.264 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.895 -3.768 5.820 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.855 -4.919 6.728 1.00 0.36 H new ATOM 853 N ASP A 61 -10.314 -2.066 7.036 1.00 0.28 N ATOM 854 CA ASP A 61 -10.779 -0.855 7.719 1.00 0.31 C ATOM 855 C ASP A 61 -9.598 -0.124 8.366 1.00 0.29 C ATOM 856 O ASP A 61 -9.756 0.660 9.296 1.00 0.43 O ATOM 857 CB ASP A 61 -11.854 -1.200 8.760 1.00 0.41 C ATOM 858 CG ASP A 61 -12.513 0.025 9.370 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.327 0.265 10.584 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.203 0.766 8.637 1.00 1.26 O ATOM 0 H ASP A 61 -10.553 -2.106 6.045 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.229 -0.189 6.983 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.618 -1.820 8.291 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.403 -1.795 9.554 1.00 0.41 H new ATOM 865 N SER A 62 -8.403 -0.377 7.854 1.00 0.22 N ATOM 866 CA SER A 62 -7.196 0.202 8.416 1.00 0.26 C ATOM 867 C SER A 62 -6.654 1.320 7.533 1.00 0.22 C ATOM 868 O SER A 62 -7.044 1.461 6.373 1.00 0.23 O ATOM 869 CB SER A 62 -6.135 -0.878 8.585 1.00 0.32 C ATOM 870 OG SER A 62 -6.669 -2.019 9.240 1.00 1.19 O ATOM 0 H SER A 62 -8.245 -0.982 7.048 1.00 0.22 H new ATOM 0 HA SER A 62 -7.447 0.627 9.388 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.744 -1.165 7.609 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.298 -0.483 9.160 1.00 0.32 H new ATOM 0 HG SER A 62 -5.970 -2.699 9.335 1.00 1.19 H new ATOM 876 N ILE A 63 -5.768 2.119 8.105 1.00 0.20 N ATOM 877 CA ILE A 63 -5.092 3.194 7.393 1.00 0.19 C ATOM 878 C ILE A 63 -3.638 3.263 7.844 1.00 0.24 C ATOM 879 O ILE A 63 -3.359 3.304 9.045 1.00 0.38 O ATOM 880 CB ILE A 63 -5.776 4.561 7.635 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.197 4.547 7.072 1.00 0.19 C ATOM 882 CG2 ILE A 63 -4.969 5.685 7.003 1.00 0.24 C ATOM 883 CD1 ILE A 63 -7.983 5.807 7.356 1.00 0.25 C ATOM 0 H ILE A 63 -5.495 2.040 9.085 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.146 2.978 6.326 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.825 4.737 8.710 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.148 4.397 5.994 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.734 3.695 7.489 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.467 6.637 7.185 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -3.971 5.708 7.442 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -4.889 5.516 5.929 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -8.980 5.719 6.924 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.065 5.949 8.434 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.471 6.662 6.915 1.00 0.25 H new ATOM 895 N VAL A 64 -2.714 3.256 6.895 1.00 0.15 N ATOM 896 CA VAL A 64 -1.297 3.273 7.226 1.00 0.18 C ATOM 897 C VAL A 64 -0.489 3.986 6.139 1.00 0.15 C ATOM 898 O VAL A 64 -0.750 3.821 4.949 1.00 0.13 O ATOM 899 CB VAL A 64 -0.769 1.834 7.448 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.785 1.025 6.155 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.620 1.854 8.062 1.00 1.00 C ATOM 0 H VAL A 64 -2.918 3.239 5.896 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.174 3.829 8.156 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.442 1.342 8.150 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.408 0.021 6.349 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.806 0.963 5.778 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.153 1.513 5.413 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.968 0.831 8.208 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.305 2.379 7.396 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.585 2.366 9.024 1.00 1.00 H new ATOM 911 N GLU A 65 0.477 4.795 6.552 1.00 0.18 N ATOM 912 CA GLU A 65 1.259 5.594 5.621 1.00 0.16 C ATOM 913 C GLU A 65 2.580 4.910 5.284 1.00 0.13 C ATOM 914 O GLU A 65 3.303 4.457 6.175 1.00 0.15 O ATOM 915 CB GLU A 65 1.509 6.985 6.210 1.00 0.22 C ATOM 916 CG GLU A 65 2.182 7.957 5.252 1.00 0.33 C ATOM 917 CD GLU A 65 2.332 9.343 5.847 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.021 9.481 6.879 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.760 10.302 5.286 1.00 0.45 O ATOM 0 H GLU A 65 0.738 4.915 7.531 1.00 0.18 H new ATOM 0 HA GLU A 65 0.693 5.697 4.695 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.557 7.408 6.530 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.128 6.884 7.101 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.165 7.573 4.980 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.599 8.020 4.333 1.00 0.33 H new ATOM 926 N MET A 66 2.875 4.834 3.990 1.00 0.12 N ATOM 927 CA MET A 66 4.122 4.251 3.497 1.00 0.14 C ATOM 928 C MET A 66 5.327 5.044 3.978 1.00 0.13 C ATOM 929 O MET A 66 5.767 5.987 3.326 1.00 0.17 O ATOM 930 CB MET A 66 4.116 4.193 1.967 1.00 0.19 C ATOM 931 CG MET A 66 3.246 3.083 1.410 1.00 0.30 C ATOM 932 SD MET A 66 3.947 1.451 1.709 1.00 0.88 S ATOM 933 CE MET A 66 2.552 0.593 2.429 1.00 0.31 C ATOM 0 H MET A 66 2.258 5.174 3.253 1.00 0.12 H new ATOM 0 HA MET A 66 4.196 3.238 3.894 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.767 5.149 1.576 1.00 0.19 H new ATOM 0 HB3 MET A 66 5.138 4.057 1.612 1.00 0.19 H new ATOM 0 HG2 MET A 66 2.256 3.139 1.862 1.00 0.30 H new ATOM 0 HG3 MET A 66 3.116 3.229 0.338 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.777 -0.471 2.502 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.354 0.991 3.424 1.00 0.31 H new ATOM 0 HE3 MET A 66 1.673 0.735 1.800 1.00 0.31 H new ATOM 943 N THR A 67 5.847 4.648 5.125 1.00 0.13 N ATOM 944 CA THR A 67 6.979 5.313 5.735 1.00 0.14 C ATOM 945 C THR A 67 8.086 4.306 6.031 1.00 0.15 C ATOM 946 O THR A 67 8.011 3.164 5.581 1.00 0.16 O ATOM 947 CB THR A 67 6.551 6.032 7.026 1.00 0.19 C ATOM 948 OG1 THR A 67 5.665 5.189 7.777 1.00 0.29 O ATOM 949 CG2 THR A 67 5.860 7.352 6.715 1.00 0.29 C ATOM 0 H THR A 67 5.494 3.854 5.660 1.00 0.13 H new ATOM 0 HA THR A 67 7.361 6.058 5.036 1.00 0.14 H new ATOM 0 HB THR A 67 7.445 6.243 7.612 1.00 0.19 H new ATOM 0 HG1 THR A 67 4.825 5.077 7.285 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.568 7.838 7.646 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.543 8.000 6.166 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.973 7.165 6.110 1.00 0.29 H new ATOM 957 N ASP A 68 9.099 4.705 6.786 1.00 0.18 N ATOM 958 CA ASP A 68 10.233 3.818 7.058 1.00 0.23 C ATOM 959 C ASP A 68 9.822 2.660 7.968 1.00 0.25 C ATOM 960 O ASP A 68 10.419 1.584 7.921 1.00 0.34 O ATOM 961 CB ASP A 68 11.404 4.585 7.681 1.00 0.32 C ATOM 962 CG ASP A 68 11.190 4.909 9.144 1.00 1.10 C ATOM 963 OD1 ASP A 68 10.468 5.882 9.439 1.00 2.13 O ATOM 964 OD2 ASP A 68 11.738 4.189 10.005 1.00 0.96 O ATOM 0 H ASP A 68 9.164 5.626 7.220 1.00 0.18 H new ATOM 0 HA ASP A 68 10.559 3.409 6.102 1.00 0.23 H new ATOM 0 HB2 ASP A 68 12.314 3.995 7.575 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.559 5.512 7.129 1.00 0.32 H new ATOM 969 N GLU A 69 8.793 2.876 8.786 1.00 0.29 N ATOM 970 CA GLU A 69 8.269 1.829 9.648 1.00 0.39 C ATOM 971 C GLU A 69 7.565 0.772 8.803 1.00 0.35 C ATOM 972 O GLU A 69 7.412 -0.383 9.199 1.00 0.49 O ATOM 973 CB GLU A 69 7.308 2.438 10.671 1.00 0.49 C ATOM 974 CG GLU A 69 6.725 1.425 11.634 1.00 0.96 C ATOM 975 CD GLU A 69 7.769 0.811 12.546 1.00 1.71 C ATOM 976 OE1 GLU A 69 8.004 1.352 13.649 1.00 2.51 O ATOM 977 OE2 GLU A 69 8.364 -0.217 12.163 1.00 1.93 O ATOM 0 H GLU A 69 8.308 3.770 8.867 1.00 0.29 H new ATOM 0 HA GLU A 69 9.088 1.351 10.185 1.00 0.39 H new ATOM 0 HB2 GLU A 69 7.834 3.206 11.239 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.494 2.934 10.142 1.00 0.49 H new ATOM 0 HG2 GLU A 69 5.958 1.907 12.240 1.00 0.96 H new ATOM 0 HG3 GLU A 69 6.233 0.634 11.068 1.00 0.96 H new ATOM 984 N ILE A 70 7.150 1.194 7.627 1.00 0.21 N ATOM 985 CA ILE A 70 6.520 0.316 6.666 1.00 0.18 C ATOM 986 C ILE A 70 7.557 -0.308 5.745 1.00 0.18 C ATOM 987 O ILE A 70 7.610 -1.525 5.577 1.00 0.24 O ATOM 988 CB ILE A 70 5.493 1.104 5.837 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.189 1.248 6.613 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.252 0.434 4.505 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.232 0.087 6.436 1.00 0.23 C ATOM 0 H ILE A 70 7.241 2.159 7.310 1.00 0.21 H new ATOM 0 HA ILE A 70 6.014 -0.483 7.207 1.00 0.18 H new ATOM 0 HB ILE A 70 5.894 2.099 5.645 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.420 1.356 7.673 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.692 2.166 6.299 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.522 1.009 3.935 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.188 0.383 3.949 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.872 -0.574 4.668 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.330 0.267 7.020 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.969 -0.010 5.383 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.708 -0.832 6.777 1.00 0.23 H new ATOM 1003 N TYR A 71 8.380 0.537 5.165 1.00 0.16 N ATOM 1004 CA TYR A 71 9.361 0.094 4.199 1.00 0.17 C ATOM 1005 C TYR A 71 10.771 0.274 4.742 1.00 0.27 C ATOM 1006 O TYR A 71 11.474 1.223 4.387 1.00 0.31 O ATOM 1007 CB TYR A 71 9.192 0.853 2.880 1.00 0.15 C ATOM 1008 CG TYR A 71 10.056 0.339 1.751 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.673 -0.893 1.844 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.254 1.080 0.597 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.462 -1.378 0.821 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.039 0.607 -0.426 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.644 -0.585 -0.327 1.00 0.15 C ATOM 1014 OH TYR A 71 12.421 -1.101 -1.337 1.00 0.21 O ATOM 0 H TYR A 71 8.389 1.541 5.347 1.00 0.16 H new ATOM 0 HA TYR A 71 9.202 -0.968 4.011 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.147 0.800 2.575 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.422 1.905 3.048 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.535 -1.488 2.735 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.783 2.047 0.500 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.931 -2.348 0.900 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.170 1.201 -1.318 1.00 0.14 H new ATOM 0 HH TYR A 71 12.982 -0.391 -1.713 1.00 0.21 H new