USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=17 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 50 THR OG1 : rot 92:sc= 0.75 USER MOD Set 1.2: A 52 THR OG1 : rot 179:sc= 0.552 USER MOD Set 2.1: A 17 THR OG1 : rot -119:sc= 1.18 USER MOD Set 2.2: A 34 TYR OH : rot 180:sc= 0.0505 USER MOD Set 3.1: A 9 ASN : amide:sc= 1.13 K(o=2.1,f=-2.5) USER MOD Set 3.2: A 14 LYS NZ :NH3+ -152:sc= 0.986 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 36:sc= 0.0437 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+ -131:sc= 1.27 (180deg=0.134) 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 8:sc= 1.11 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+ -119:sc= 0.69 (180deg=0.144) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 38 ASN : amide:sc= -0.0153 K(o=-0.015,f=-0.74) 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 51 LYS NZ :NH3+ 180:sc= 0 (180deg=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 -11.086 -0.490 3.894 1.00 0.00 N ATOM 26 CA THR A 3 -9.865 -0.268 4.648 1.00 0.00 C ATOM 27 C THR A 3 -8.815 -1.171 4.024 1.00 0.00 C ATOM 28 O THR A 3 -8.829 -2.381 4.266 1.00 0.00 O ATOM 29 CB THR A 3 -10.107 -0.546 6.138 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.031 0.404 6.637 1.00 0.00 O ATOM 31 CG2 THR A 3 -8.821 -0.441 6.968 1.00 0.00 C ATOM 0 HA THR A 3 -9.523 0.766 4.603 1.00 0.00 H new ATOM 0 HB THR A 3 -10.487 -1.564 6.224 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.699 0.603 5.949 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.046 -0.646 8.015 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.093 -1.166 6.604 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.409 0.564 6.876 1.00 0.00 H new ATOM 39 N TYR A 4 -7.908 -0.587 3.243 1.00 0.00 N ATOM 40 CA TYR A 4 -6.855 -1.340 2.587 1.00 0.00 C ATOM 41 C TYR A 4 -5.627 -1.271 3.491 1.00 0.00 C ATOM 42 O TYR A 4 -5.266 -0.204 4.006 1.00 0.00 O ATOM 43 CB TYR A 4 -6.592 -0.807 1.174 1.00 0.00 C ATOM 44 CG TYR A 4 -7.681 -1.151 0.176 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.688 -2.419 -0.433 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.688 -0.216 -0.137 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.698 -2.759 -1.349 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.708 -0.552 -1.045 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.714 -1.828 -1.655 1.00 0.00 C ATOM 50 OH TYR A 4 -10.721 -2.200 -2.485 1.00 0.00 O ATOM 0 H TYR A 4 -7.887 0.415 3.052 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.141 -2.382 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.483 0.277 1.219 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.644 -1.208 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.914 -3.134 -0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.676 0.762 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.697 -3.732 -1.818 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.484 0.162 -1.276 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.344 -1.452 -2.599 1.00 0.00 H new ATOM 60 N LYS A 5 -5.074 -2.448 3.765 1.00 0.00 N ATOM 61 CA LYS A 5 -3.906 -2.673 4.599 1.00 0.00 C ATOM 62 C LYS A 5 -2.687 -2.525 3.705 1.00 0.00 C ATOM 63 O LYS A 5 -2.431 -3.423 2.902 1.00 0.00 O ATOM 64 CB LYS A 5 -3.977 -4.092 5.176 1.00 0.00 C ATOM 65 CG LYS A 5 -5.132 -4.274 6.174 1.00 0.00 C ATOM 66 CD LYS A 5 -5.343 -5.753 6.508 1.00 0.00 C ATOM 67 CE LYS A 5 -4.102 -6.342 7.173 1.00 0.00 C ATOM 68 NZ LYS A 5 -4.222 -7.792 7.382 1.00 0.00 N ATOM 0 H LYS A 5 -5.453 -3.317 3.388 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.856 -1.965 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.093 -4.805 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.035 -4.325 5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.919 -3.718 7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.048 -3.858 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.202 -5.862 7.170 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.570 -6.307 5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.228 -6.136 6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.937 -5.850 8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.357 -8.150 7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.040 -7.988 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.353 -8.265 6.465 1.00 0.00 H new ATOM 82 N LEU A 6 -1.988 -1.395 3.798 1.00 0.00 N ATOM 83 CA LEU A 6 -0.804 -1.138 2.991 1.00 0.00 C ATOM 84 C LEU A 6 0.411 -1.693 3.725 1.00 0.00 C ATOM 85 O LEU A 6 0.712 -1.249 4.838 1.00 0.00 O ATOM 86 CB LEU A 6 -0.644 0.369 2.729 1.00 0.00 C ATOM 87 CG LEU A 6 0.201 0.746 1.492 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.484 -0.058 1.321 1.00 0.00 C ATOM 89 CD2 LEU A 6 -0.574 0.614 0.182 1.00 0.00 C ATOM 0 H LEU A 6 -2.229 -0.635 4.435 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.902 -1.629 2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.636 0.807 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.191 0.826 3.609 1.00 0.00 H new ATOM 0 HG LEU A 6 0.458 1.785 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.008 0.279 0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.123 0.087 2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.240 -1.116 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.071 0.892 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.904 -0.417 0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.442 1.273 0.205 1.00 0.00 H new ATOM 101 N ILE A 7 1.076 -2.682 3.134 1.00 0.00 N ATOM 102 CA ILE A 7 2.271 -3.314 3.668 1.00 0.00 C ATOM 103 C ILE A 7 3.395 -2.985 2.678 1.00 0.00 C ATOM 104 O ILE A 7 3.310 -3.290 1.485 1.00 0.00 O ATOM 105 CB ILE A 7 2.059 -4.825 3.933 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.277 -5.112 5.240 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.406 -5.553 4.098 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.186 -4.667 5.281 1.00 0.00 C ATOM 0 H ILE A 7 0.785 -3.076 2.240 1.00 0.00 H new ATOM 0 HA ILE A 7 2.536 -2.932 4.654 1.00 0.00 H new ATOM 0 HB ILE A 7 1.497 -5.178 3.068 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.311 -6.185 5.427 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.802 -4.628 6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.227 -6.612 4.283 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.995 -5.438 3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.950 -5.125 4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.618 -4.926 6.248 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.242 -3.588 5.135 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.742 -5.170 4.489 1.00 0.00 H new ATOM 120 N LEU A 8 4.392 -2.245 3.156 1.00 0.00 N ATOM 121 CA LEU A 8 5.572 -1.840 2.406 1.00 0.00 C ATOM 122 C LEU A 8 6.527 -3.016 2.525 1.00 0.00 C ATOM 123 O LEU A 8 6.962 -3.314 3.635 1.00 0.00 O ATOM 124 CB LEU A 8 6.228 -0.588 3.042 1.00 0.00 C ATOM 125 CG LEU A 8 5.981 0.759 2.336 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.513 0.966 2.005 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.471 1.910 3.223 1.00 0.00 C ATOM 0 H LEU A 8 4.398 -1.898 4.115 1.00 0.00 H new ATOM 0 HA LEU A 8 5.324 -1.589 1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.874 -0.503 4.069 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.304 -0.755 3.089 1.00 0.00 H new ATOM 0 HG LEU A 8 6.538 0.745 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.384 1.928 1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.173 0.168 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.927 0.951 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.293 2.860 2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.930 1.896 4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.538 1.794 3.413 1.00 0.00 H new ATOM 139 N ASN A 9 6.829 -3.710 1.431 1.00 0.00 N ATOM 140 CA ASN A 9 7.761 -4.829 1.436 1.00 0.00 C ATOM 141 C ASN A 9 8.914 -4.339 0.571 1.00 0.00 C ATOM 142 O ASN A 9 8.952 -4.617 -0.625 1.00 0.00 O ATOM 143 CB ASN A 9 7.100 -6.136 0.967 1.00 0.00 C ATOM 144 CG ASN A 9 8.088 -7.300 0.931 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.033 -8.207 1.754 1.00 0.00 O ATOM 146 ND2 ASN A 9 9.028 -7.285 0.008 1.00 0.00 N ATOM 0 H ASN A 9 6.431 -3.510 0.513 1.00 0.00 H new ATOM 0 HA ASN A 9 8.115 -5.102 2.430 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.274 -6.383 1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.676 -5.991 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.720 -8.033 -0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.064 -6.525 -0.671 1.00 0.00 H new ATOM 153 N GLY A 10 9.799 -3.528 1.152 1.00 0.00 N ATOM 154 CA GLY A 10 10.942 -2.977 0.446 1.00 0.00 C ATOM 155 C GLY A 10 12.139 -3.915 0.535 1.00 0.00 C ATOM 156 O GLY A 10 12.219 -4.717 1.469 1.00 0.00 O ATOM 0 H GLY A 10 9.738 -3.238 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.683 -2.810 -0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.203 -2.007 0.869 1.00 0.00 H new ATOM 160 N LYS A 11 13.115 -3.780 -0.374 1.00 0.00 N ATOM 161 CA LYS A 11 14.313 -4.638 -0.356 1.00 0.00 C ATOM 162 C LYS A 11 15.290 -4.289 0.768 1.00 0.00 C ATOM 163 O LYS A 11 16.282 -5.000 0.940 1.00 0.00 O ATOM 164 CB LYS A 11 15.022 -4.722 -1.726 1.00 0.00 C ATOM 165 CG LYS A 11 16.002 -3.600 -2.130 1.00 0.00 C ATOM 166 CD LYS A 11 15.288 -2.333 -2.596 1.00 0.00 C ATOM 167 CE LYS A 11 16.145 -1.451 -3.511 1.00 0.00 C ATOM 168 NZ LYS A 11 15.373 -0.289 -4.006 1.00 0.00 N ATOM 0 H LYS A 11 13.101 -3.091 -1.126 1.00 0.00 H new ATOM 0 HA LYS A 11 13.937 -5.638 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.569 -5.664 -1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.250 -4.777 -2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.643 -3.360 -1.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.651 -3.960 -2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.376 -2.612 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.987 -1.753 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.023 -1.103 -2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.505 -2.039 -4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.488 -0.210 -5.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.366 -0.419 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.722 0.579 -3.551 1.00 0.00 H new ATOM 182 N THR A 12 15.037 -3.223 1.527 1.00 0.00 N ATOM 183 CA THR A 12 15.901 -2.792 2.619 1.00 0.00 C ATOM 184 C THR A 12 15.138 -2.605 3.933 1.00 0.00 C ATOM 185 O THR A 12 15.722 -2.792 5.003 1.00 0.00 O ATOM 186 CB THR A 12 16.573 -1.470 2.205 1.00 0.00 C ATOM 187 OG1 THR A 12 17.251 -1.568 0.967 1.00 0.00 O ATOM 188 CG2 THR A 12 17.591 -0.986 3.239 1.00 0.00 C ATOM 0 H THR A 12 14.217 -2.630 1.397 1.00 0.00 H new ATOM 0 HA THR A 12 16.644 -3.569 2.800 1.00 0.00 H new ATOM 0 HB THR A 12 15.750 -0.760 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.659 -0.704 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.037 -0.051 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.091 -0.825 4.194 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.372 -1.737 3.360 1.00 0.00 H new ATOM 196 N LEU A 13 13.878 -2.174 3.878 1.00 0.00 N ATOM 197 CA LEU A 13 13.034 -1.925 5.038 1.00 0.00 C ATOM 198 C LEU A 13 11.583 -2.254 4.701 1.00 0.00 C ATOM 199 O LEU A 13 11.234 -2.366 3.523 1.00 0.00 O ATOM 200 CB LEU A 13 13.234 -0.466 5.513 1.00 0.00 C ATOM 201 CG LEU A 13 12.733 0.706 4.630 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.164 0.668 3.160 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.222 0.910 4.708 1.00 0.00 C ATOM 0 H LEU A 13 13.405 -1.984 2.995 1.00 0.00 H new ATOM 0 HA LEU A 13 13.317 -2.574 5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.750 -0.371 6.485 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.302 -0.319 5.673 1.00 0.00 H new ATOM 0 HG LEU A 13 13.242 1.560 5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.757 1.535 2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.252 0.686 3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.790 -0.244 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.934 1.744 4.068 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.715 0.005 4.374 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.937 1.127 5.737 1.00 0.00 H new ATOM 215 N LYS A 14 10.729 -2.372 5.721 1.00 0.00 N ATOM 216 CA LYS A 14 9.307 -2.690 5.571 1.00 0.00 C ATOM 217 C LYS A 14 8.426 -1.877 6.515 1.00 0.00 C ATOM 218 O LYS A 14 8.938 -1.273 7.468 1.00 0.00 O ATOM 219 CB LYS A 14 9.080 -4.189 5.796 1.00 0.00 C ATOM 220 CG LYS A 14 9.839 -5.047 4.778 1.00 0.00 C ATOM 221 CD LYS A 14 9.274 -6.461 4.800 1.00 0.00 C ATOM 222 CE LYS A 14 10.155 -7.425 4.010 1.00 0.00 C ATOM 223 NZ LYS A 14 9.581 -8.782 4.022 1.00 0.00 N ATOM 0 H LYS A 14 11.012 -2.247 6.693 1.00 0.00 H new ATOM 0 HA LYS A 14 9.020 -2.423 4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.399 -4.456 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.014 -4.408 5.730 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.744 -4.619 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.902 -5.063 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.189 -6.805 5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.268 -6.459 4.381 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.255 -7.076 2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.157 -7.445 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.344 -9.482 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.078 -8.938 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.915 -8.884 3.230 1.00 0.00 H new ATOM 237 N GLY A 15 7.117 -1.858 6.274 1.00 0.00 N ATOM 238 CA GLY A 15 6.155 -1.115 7.073 1.00 0.00 C ATOM 239 C GLY A 15 4.764 -1.711 6.937 1.00 0.00 C ATOM 240 O GLY A 15 4.500 -2.493 6.021 1.00 0.00 O ATOM 0 H GLY A 15 6.691 -2.370 5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.459 -1.126 8.120 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.141 -0.072 6.756 1.00 0.00 H new ATOM 244 N GLU A 16 3.861 -1.334 7.837 1.00 0.00 N ATOM 245 CA GLU A 16 2.482 -1.794 7.870 1.00 0.00 C ATOM 246 C GLU A 16 1.626 -0.649 8.405 1.00 0.00 C ATOM 247 O GLU A 16 1.814 -0.236 9.549 1.00 0.00 O ATOM 248 CB GLU A 16 2.376 -3.055 8.757 1.00 0.00 C ATOM 249 CG GLU A 16 0.909 -3.460 8.968 1.00 0.00 C ATOM 250 CD GLU A 16 0.713 -4.791 9.699 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.301 -5.016 10.782 1.00 0.00 O ATOM 252 OE2 GLU A 16 -0.124 -5.591 9.213 1.00 0.00 O ATOM 0 H GLU A 16 4.079 -0.678 8.587 1.00 0.00 H new ATOM 0 HA GLU A 16 2.130 -2.070 6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.920 -3.877 8.292 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.847 -2.866 9.722 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.406 -2.674 9.531 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.419 -3.519 7.996 1.00 0.00 H new ATOM 259 N THR A 17 0.664 -0.169 7.618 1.00 0.00 N ATOM 260 CA THR A 17 -0.235 0.919 7.998 1.00 0.00 C ATOM 261 C THR A 17 -1.678 0.571 7.590 1.00 0.00 C ATOM 262 O THR A 17 -1.929 -0.433 6.904 1.00 0.00 O ATOM 263 CB THR A 17 0.268 2.237 7.365 1.00 0.00 C ATOM 264 OG1 THR A 17 0.516 2.073 5.979 1.00 0.00 O ATOM 265 CG2 THR A 17 1.555 2.752 8.016 1.00 0.00 C ATOM 0 H THR A 17 0.485 -0.532 6.682 1.00 0.00 H new ATOM 0 HA THR A 17 -0.238 1.056 9.079 1.00 0.00 H new ATOM 0 HB THR A 17 -0.527 2.965 7.530 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.462 2.249 5.793 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.862 3.679 7.532 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.378 2.937 9.075 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.343 2.007 7.905 1.00 0.00 H new ATOM 273 N THR A 18 -2.651 1.383 8.013 1.00 0.00 N ATOM 274 CA THR A 18 -4.065 1.198 7.699 1.00 0.00 C ATOM 275 C THR A 18 -4.682 2.563 7.407 1.00 0.00 C ATOM 276 O THR A 18 -4.300 3.563 8.020 1.00 0.00 O ATOM 277 CB THR A 18 -4.792 0.530 8.889 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.392 1.078 10.133 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.517 -0.973 8.964 1.00 0.00 C ATOM 0 H THR A 18 -2.471 2.202 8.594 1.00 0.00 H new ATOM 0 HA THR A 18 -4.168 0.551 6.828 1.00 0.00 H new ATOM 0 HB THR A 18 -5.851 0.716 8.710 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.875 0.630 10.858 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.049 -1.398 9.815 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.859 -1.452 8.047 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.447 -1.142 9.084 1.00 0.00 H new ATOM 287 N THR A 19 -5.505 2.663 6.367 1.00 0.00 N ATOM 288 CA THR A 19 -6.216 3.877 5.988 1.00 0.00 C ATOM 289 C THR A 19 -7.540 3.461 5.331 1.00 0.00 C ATOM 290 O THR A 19 -7.557 2.483 4.569 1.00 0.00 O ATOM 291 CB THR A 19 -5.303 4.806 5.173 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.320 5.354 6.032 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.040 5.990 4.560 1.00 0.00 C ATOM 0 H THR A 19 -5.700 1.877 5.747 1.00 0.00 H new ATOM 0 HA THR A 19 -6.486 4.491 6.847 1.00 0.00 H new ATOM 0 HB THR A 19 -4.885 4.196 4.372 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.370 4.917 6.908 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.337 6.605 3.998 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.819 5.626 3.890 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.492 6.587 5.352 1.00 0.00 H new ATOM 301 N GLU A 20 -8.644 4.142 5.635 1.00 0.00 N ATOM 302 CA GLU A 20 -9.951 3.855 5.056 1.00 0.00 C ATOM 303 C GLU A 20 -10.171 4.763 3.835 1.00 0.00 C ATOM 304 O GLU A 20 -9.735 5.917 3.840 1.00 0.00 O ATOM 305 CB GLU A 20 -11.056 3.906 6.132 1.00 0.00 C ATOM 306 CG GLU A 20 -11.114 5.143 7.043 1.00 0.00 C ATOM 307 CD GLU A 20 -12.101 4.915 8.196 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.332 5.042 8.006 1.00 0.00 O ATOM 309 OE2 GLU A 20 -11.649 4.570 9.313 1.00 0.00 O ATOM 0 H GLU A 20 -8.654 4.917 6.298 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.997 2.832 4.682 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.018 3.816 5.628 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.945 3.027 6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.122 5.355 7.442 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.418 6.015 6.464 1.00 0.00 H new ATOM 316 N ALA A 21 -10.803 4.245 2.771 1.00 0.00 N ATOM 317 CA ALA A 21 -11.083 4.974 1.529 1.00 0.00 C ATOM 318 C ALA A 21 -12.204 4.298 0.729 1.00 0.00 C ATOM 319 O ALA A 21 -12.577 3.152 1.012 1.00 0.00 O ATOM 320 CB ALA A 21 -9.811 5.030 0.665 1.00 0.00 C ATOM 0 H ALA A 21 -11.141 3.283 2.752 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.404 5.982 1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.021 5.572 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.020 5.541 1.214 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.489 4.017 0.425 1.00 0.00 H new ATOM 326 N VAL A 22 -12.720 4.983 -0.297 1.00 0.00 N ATOM 327 CA VAL A 22 -13.788 4.461 -1.152 1.00 0.00 C ATOM 328 C VAL A 22 -13.238 3.568 -2.269 1.00 0.00 C ATOM 329 O VAL A 22 -13.989 2.744 -2.787 1.00 0.00 O ATOM 330 CB VAL A 22 -14.637 5.623 -1.726 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.905 6.445 -2.799 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.978 5.138 -2.296 1.00 0.00 C ATOM 0 H VAL A 22 -12.407 5.918 -0.558 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.434 3.835 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.822 6.273 -0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.558 7.241 -3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.003 6.881 -2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.634 5.797 -3.632 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.537 5.989 -2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.795 4.425 -3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.555 4.656 -1.507 1.00 0.00 H new ATOM 342 N ASP A 23 -11.951 3.662 -2.625 1.00 0.00 N ATOM 343 CA ASP A 23 -11.396 2.851 -3.707 1.00 0.00 C ATOM 344 C ASP A 23 -9.948 2.469 -3.452 1.00 0.00 C ATOM 345 O ASP A 23 -9.216 3.209 -2.786 1.00 0.00 O ATOM 346 CB ASP A 23 -11.477 3.637 -5.035 1.00 0.00 C ATOM 347 CG ASP A 23 -12.378 2.966 -6.066 1.00 0.00 C ATOM 348 OD1 ASP A 23 -12.455 1.717 -6.109 1.00 0.00 O ATOM 349 OD2 ASP A 23 -13.016 3.689 -6.862 1.00 0.00 O ATOM 0 H ASP A 23 -11.280 4.289 -2.180 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.984 1.935 -3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.848 4.642 -4.835 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.475 3.744 -5.450 1.00 0.00 H new ATOM 354 N ALA A 24 -9.531 1.335 -4.026 1.00 0.00 N ATOM 355 CA ALA A 24 -8.173 0.817 -3.916 1.00 0.00 C ATOM 356 C ALA A 24 -7.203 1.817 -4.551 1.00 0.00 C ATOM 357 O ALA A 24 -6.138 2.084 -3.995 1.00 0.00 O ATOM 358 CB ALA A 24 -8.077 -0.545 -4.617 1.00 0.00 C ATOM 0 H ALA A 24 -10.143 0.745 -4.589 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.912 0.683 -2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.060 -0.927 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.768 -1.245 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.335 -0.431 -5.670 1.00 0.00 H new ATOM 364 N ALA A 25 -7.588 2.385 -5.699 1.00 0.00 N ATOM 365 CA ALA A 25 -6.801 3.364 -6.431 1.00 0.00 C ATOM 366 C ALA A 25 -6.576 4.607 -5.568 1.00 0.00 C ATOM 367 O ALA A 25 -5.456 5.102 -5.499 1.00 0.00 O ATOM 368 CB ALA A 25 -7.512 3.712 -7.736 1.00 0.00 C ATOM 0 H ALA A 25 -8.477 2.167 -6.149 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.823 2.947 -6.673 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.924 4.446 -8.286 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.626 2.812 -8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.495 4.127 -7.515 1.00 0.00 H new ATOM 374 N THR A 26 -7.610 5.129 -4.899 1.00 0.00 N ATOM 375 CA THR A 26 -7.459 6.300 -4.037 1.00 0.00 C ATOM 376 C THR A 26 -6.434 5.982 -2.943 1.00 0.00 C ATOM 377 O THR A 26 -5.503 6.761 -2.727 1.00 0.00 O ATOM 378 CB THR A 26 -8.830 6.691 -3.463 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.608 7.247 -4.506 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.749 7.686 -2.304 1.00 0.00 C ATOM 0 H THR A 26 -8.559 4.757 -4.940 1.00 0.00 H new ATOM 0 HA THR A 26 -7.089 7.156 -4.602 1.00 0.00 H new ATOM 0 HB THR A 26 -9.283 5.786 -3.058 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.488 7.501 -4.158 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.754 7.915 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.169 7.251 -1.491 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.266 8.602 -2.644 1.00 0.00 H new ATOM 388 N ALA A 27 -6.592 4.833 -2.277 1.00 0.00 N ATOM 389 CA ALA A 27 -5.689 4.410 -1.222 1.00 0.00 C ATOM 390 C ALA A 27 -4.247 4.346 -1.738 1.00 0.00 C ATOM 391 O ALA A 27 -3.335 4.868 -1.103 1.00 0.00 O ATOM 392 CB ALA A 27 -6.166 3.068 -0.653 1.00 0.00 C ATOM 0 H ALA A 27 -7.351 4.177 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.698 5.141 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.490 2.748 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.172 3.181 -0.248 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.176 2.320 -1.446 1.00 0.00 H new ATOM 398 N GLU A 28 -4.050 3.714 -2.897 1.00 0.00 N ATOM 399 CA GLU A 28 -2.761 3.536 -3.562 1.00 0.00 C ATOM 400 C GLU A 28 -2.097 4.878 -3.872 1.00 0.00 C ATOM 401 O GLU A 28 -0.954 5.115 -3.482 1.00 0.00 O ATOM 402 CB GLU A 28 -3.017 2.740 -4.850 1.00 0.00 C ATOM 403 CG GLU A 28 -1.785 2.495 -5.732 1.00 0.00 C ATOM 404 CD GLU A 28 -2.082 2.850 -7.189 1.00 0.00 C ATOM 405 OE1 GLU A 28 -2.654 1.992 -7.899 1.00 0.00 O ATOM 406 OE2 GLU A 28 -1.791 3.995 -7.619 1.00 0.00 O ATOM 0 H GLU A 28 -4.819 3.295 -3.419 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.075 2.999 -2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.447 1.775 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.765 3.269 -5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.948 3.093 -5.370 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.484 1.450 -5.662 1.00 0.00 H new ATOM 413 N LYS A 29 -2.814 5.761 -4.567 1.00 0.00 N ATOM 414 CA LYS A 29 -2.316 7.072 -4.957 1.00 0.00 C ATOM 415 C LYS A 29 -1.854 7.859 -3.739 1.00 0.00 C ATOM 416 O LYS A 29 -0.752 8.406 -3.772 1.00 0.00 O ATOM 417 CB LYS A 29 -3.396 7.828 -5.739 1.00 0.00 C ATOM 418 CG LYS A 29 -3.671 7.185 -7.110 1.00 0.00 C ATOM 419 CD LYS A 29 -4.912 7.778 -7.785 1.00 0.00 C ATOM 420 CE LYS A 29 -4.600 9.203 -8.241 1.00 0.00 C ATOM 421 NZ LYS A 29 -5.685 9.813 -9.033 1.00 0.00 N ATOM 0 H LYS A 29 -3.769 5.580 -4.877 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.450 6.944 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.317 7.849 -5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.084 8.863 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.805 7.326 -7.756 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.805 6.110 -6.986 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.205 7.166 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.753 7.781 -7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.406 9.823 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.686 9.195 -8.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.412 10.777 -9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.856 9.242 -9.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.553 9.850 -8.462 1.00 0.00 H new ATOM 435 N VAL A 30 -2.669 7.919 -2.685 1.00 0.00 N ATOM 436 CA VAL A 30 -2.332 8.645 -1.469 1.00 0.00 C ATOM 437 C VAL A 30 -1.118 7.996 -0.794 1.00 0.00 C ATOM 438 O VAL A 30 -0.111 8.674 -0.579 1.00 0.00 O ATOM 439 CB VAL A 30 -3.575 8.745 -0.558 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.256 9.356 0.813 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.660 9.618 -1.217 1.00 0.00 C ATOM 0 H VAL A 30 -3.581 7.464 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.040 9.669 -1.702 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.925 7.723 -0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.166 9.402 1.411 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.517 8.739 1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.858 10.362 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.528 9.677 -0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.266 10.620 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.954 9.176 -2.169 1.00 0.00 H new ATOM 451 N PHE A 31 -1.169 6.691 -0.494 1.00 0.00 N ATOM 452 CA PHE A 31 -0.058 6.014 0.168 1.00 0.00 C ATOM 453 C PHE A 31 1.245 6.007 -0.633 1.00 0.00 C ATOM 454 O PHE A 31 2.281 5.720 -0.030 1.00 0.00 O ATOM 455 CB PHE A 31 -0.433 4.595 0.629 1.00 0.00 C ATOM 456 CG PHE A 31 -1.027 4.458 2.028 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.513 5.182 3.127 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.012 3.482 2.262 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.954 4.912 4.433 1.00 0.00 C ATOM 460 CE2 PHE A 31 -2.440 3.197 3.572 1.00 0.00 C ATOM 461 CZ PHE A 31 -1.903 3.905 4.659 1.00 0.00 C ATOM 0 H PHE A 31 -1.967 6.090 -0.700 1.00 0.00 H new ATOM 0 HA PHE A 31 0.142 6.619 1.053 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.147 4.184 -0.085 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.461 3.974 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.227 5.951 2.961 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.444 2.947 1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.562 5.480 5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.183 2.432 3.742 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.220 3.675 5.666 1.00 0.00 H new ATOM 471 N LYS A 32 1.258 6.335 -1.935 1.00 0.00 N ATOM 472 CA LYS A 32 2.517 6.357 -2.684 1.00 0.00 C ATOM 473 C LYS A 32 3.483 7.356 -2.042 1.00 0.00 C ATOM 474 O LYS A 32 4.693 7.169 -2.135 1.00 0.00 O ATOM 475 CB LYS A 32 2.312 6.662 -4.178 1.00 0.00 C ATOM 476 CG LYS A 32 3.449 5.991 -4.964 1.00 0.00 C ATOM 477 CD LYS A 32 3.630 6.504 -6.394 1.00 0.00 C ATOM 478 CE LYS A 32 4.620 5.601 -7.141 1.00 0.00 C ATOM 479 NZ LYS A 32 5.965 5.558 -6.521 1.00 0.00 N ATOM 0 H LYS A 32 0.430 6.583 -2.477 1.00 0.00 H new ATOM 0 HA LYS A 32 2.949 5.358 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.345 6.287 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.314 7.738 -4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.382 6.136 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.264 4.917 -4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.671 6.516 -6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.997 7.530 -6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.216 4.590 -7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.714 5.951 -8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.670 5.915 -7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.973 6.151 -5.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.197 4.578 -6.263 1.00 0.00 H new ATOM 493 N GLN A 33 2.950 8.399 -1.392 1.00 0.00 N ATOM 494 CA GLN A 33 3.755 9.398 -0.716 1.00 0.00 C ATOM 495 C GLN A 33 4.578 8.687 0.358 1.00 0.00 C ATOM 496 O GLN A 33 5.797 8.693 0.284 1.00 0.00 O ATOM 497 CB GLN A 33 2.847 10.433 -0.044 1.00 0.00 C ATOM 498 CG GLN A 33 2.041 11.333 -0.986 1.00 0.00 C ATOM 499 CD GLN A 33 1.120 12.222 -0.154 1.00 0.00 C ATOM 500 OE1 GLN A 33 1.535 12.802 0.847 1.00 0.00 O ATOM 501 NE2 GLN A 33 -0.156 12.321 -0.479 1.00 0.00 N ATOM 0 H GLN A 33 1.946 8.565 -1.326 1.00 0.00 H new ATOM 0 HA GLN A 33 4.401 9.906 -1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.150 9.906 0.608 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.463 11.067 0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.712 11.945 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.456 10.727 -1.677 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.510 11.843 -1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.788 12.875 0.099 1.00 0.00 H new ATOM 510 N TYR A 34 3.908 8.009 1.295 1.00 0.00 N ATOM 511 CA TYR A 34 4.504 7.268 2.403 1.00 0.00 C ATOM 512 C TYR A 34 5.466 6.195 1.895 1.00 0.00 C ATOM 513 O TYR A 34 6.559 6.053 2.438 1.00 0.00 O ATOM 514 CB TYR A 34 3.370 6.714 3.288 1.00 0.00 C ATOM 515 CG TYR A 34 3.498 5.302 3.840 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.330 5.027 4.943 1.00 0.00 C ATOM 517 CD2 TYR A 34 2.705 4.274 3.296 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.349 3.740 5.515 1.00 0.00 C ATOM 519 CE2 TYR A 34 2.691 2.999 3.882 1.00 0.00 C ATOM 520 CZ TYR A 34 3.519 2.723 4.993 1.00 0.00 C ATOM 521 OH TYR A 34 3.502 1.485 5.559 1.00 0.00 O ATOM 0 H TYR A 34 2.889 7.962 1.299 1.00 0.00 H new ATOM 0 HA TYR A 34 5.116 7.927 3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.251 7.390 4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.447 6.761 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.956 5.806 5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.103 4.468 2.421 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.998 3.531 6.353 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.047 2.229 3.484 1.00 0.00 H new ATOM 0 HH TYR A 34 2.874 0.912 5.073 1.00 0.00 H new ATOM 531 N ALA A 35 5.090 5.466 0.840 1.00 0.00 N ATOM 532 CA ALA A 35 5.936 4.423 0.284 1.00 0.00 C ATOM 533 C ALA A 35 7.282 4.997 -0.159 1.00 0.00 C ATOM 534 O ALA A 35 8.331 4.569 0.328 1.00 0.00 O ATOM 535 CB ALA A 35 5.201 3.728 -0.865 1.00 0.00 C ATOM 0 H ALA A 35 4.200 5.585 0.357 1.00 0.00 H new ATOM 0 HA ALA A 35 6.148 3.678 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.835 2.946 -1.282 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.277 3.286 -0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.966 4.457 -1.641 1.00 0.00 H new ATOM 541 N ASN A 36 7.267 6.021 -1.017 1.00 0.00 N ATOM 542 CA ASN A 36 8.512 6.608 -1.496 1.00 0.00 C ATOM 543 C ASN A 36 9.217 7.443 -0.423 1.00 0.00 C ATOM 544 O ASN A 36 10.442 7.532 -0.423 1.00 0.00 O ATOM 545 CB ASN A 36 8.273 7.424 -2.764 1.00 0.00 C ATOM 546 CG ASN A 36 9.610 7.752 -3.413 1.00 0.00 C ATOM 547 OD1 ASN A 36 10.436 6.869 -3.626 1.00 0.00 O ATOM 548 ND2 ASN A 36 9.861 9.000 -3.765 1.00 0.00 N ATOM 0 H ASN A 36 6.419 6.452 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 36 9.183 5.783 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.647 6.863 -3.458 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.738 8.343 -2.523 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.745 9.235 -4.216 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.171 9.729 -3.585 1.00 0.00 H new ATOM 555 N ASP A 37 8.473 8.052 0.504 1.00 0.00 N ATOM 556 CA ASP A 37 9.006 8.861 1.605 1.00 0.00 C ATOM 557 C ASP A 37 9.848 7.978 2.525 1.00 0.00 C ATOM 558 O ASP A 37 10.818 8.453 3.115 1.00 0.00 O ATOM 559 CB ASP A 37 7.869 9.531 2.392 1.00 0.00 C ATOM 560 CG ASP A 37 8.366 10.411 3.542 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.075 11.409 3.272 1.00 0.00 O ATOM 562 OD2 ASP A 37 7.960 10.185 4.709 1.00 0.00 O ATOM 0 H ASP A 37 7.455 7.995 0.510 1.00 0.00 H new ATOM 0 HA ASP A 37 9.634 9.650 1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.273 10.138 1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.210 8.760 2.792 1.00 0.00 H new ATOM 567 N ASN A 38 9.527 6.682 2.593 1.00 0.00 N ATOM 568 CA ASN A 38 10.222 5.686 3.400 1.00 0.00 C ATOM 569 C ASN A 38 11.281 4.918 2.585 1.00 0.00 C ATOM 570 O ASN A 38 11.995 4.072 3.127 1.00 0.00 O ATOM 571 CB ASN A 38 9.178 4.752 4.034 1.00 0.00 C ATOM 572 CG ASN A 38 9.630 4.162 5.361 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.779 4.275 5.777 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.724 3.539 6.089 1.00 0.00 N ATOM 0 H ASN A 38 8.747 6.288 2.067 1.00 0.00 H new ATOM 0 HA ASN A 38 10.777 6.187 4.193 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.251 5.304 4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.956 3.941 3.340 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.978 3.151 6.998 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.769 3.445 5.744 1.00 0.00 H new ATOM 581 N GLY A 39 11.400 5.192 1.279 1.00 0.00 N ATOM 582 CA GLY A 39 12.371 4.553 0.397 1.00 0.00 C ATOM 583 C GLY A 39 11.913 3.209 -0.174 1.00 0.00 C ATOM 584 O GLY A 39 12.755 2.344 -0.422 1.00 0.00 O ATOM 0 H GLY A 39 10.812 5.876 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.594 5.228 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.300 4.403 0.946 1.00 0.00 H new ATOM 588 N VAL A 40 10.612 3.004 -0.397 1.00 0.00 N ATOM 589 CA VAL A 40 10.061 1.763 -0.933 1.00 0.00 C ATOM 590 C VAL A 40 9.280 2.059 -2.212 1.00 0.00 C ATOM 591 O VAL A 40 8.314 2.829 -2.210 1.00 0.00 O ATOM 592 CB VAL A 40 9.172 1.071 0.123 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.606 -0.257 -0.409 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.944 0.792 1.421 1.00 0.00 C ATOM 0 H VAL A 40 9.902 3.711 -0.206 1.00 0.00 H new ATOM 0 HA VAL A 40 10.874 1.080 -1.178 1.00 0.00 H new ATOM 0 HB VAL A 40 8.353 1.759 0.336 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.984 -0.720 0.357 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.005 -0.066 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.427 -0.927 -0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.284 0.305 2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.792 0.141 1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.304 1.732 1.839 1.00 0.00 H new ATOM 604 N ASP A 41 9.708 1.474 -3.329 1.00 0.00 N ATOM 605 CA ASP A 41 9.026 1.640 -4.603 1.00 0.00 C ATOM 606 C ASP A 41 9.213 0.314 -5.328 1.00 0.00 C ATOM 607 O ASP A 41 10.251 0.064 -5.929 1.00 0.00 O ATOM 608 CB ASP A 41 9.580 2.865 -5.357 1.00 0.00 C ATOM 609 CG ASP A 41 8.658 3.336 -6.478 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.423 3.146 -6.349 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.132 4.039 -7.397 1.00 0.00 O ATOM 0 H ASP A 41 10.533 0.876 -3.373 1.00 0.00 H new ATOM 0 HA ASP A 41 7.962 1.853 -4.503 1.00 0.00 H new ATOM 0 HB2 ASP A 41 9.733 3.682 -4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.556 2.618 -5.775 1.00 0.00 H new ATOM 616 N GLY A 42 8.210 -0.558 -5.243 1.00 0.00 N ATOM 617 CA GLY A 42 8.211 -1.886 -5.842 1.00 0.00 C ATOM 618 C GLY A 42 6.972 -2.072 -6.695 1.00 0.00 C ATOM 619 O GLY A 42 6.347 -1.093 -7.097 1.00 0.00 O ATOM 0 H GLY A 42 7.348 -0.350 -4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.105 -2.018 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.242 -2.646 -5.061 1.00 0.00 H new ATOM 623 N GLU A 43 6.655 -3.313 -7.039 1.00 0.00 N ATOM 624 CA GLU A 43 5.495 -3.659 -7.843 1.00 0.00 C ATOM 625 C GLU A 43 4.274 -3.644 -6.907 1.00 0.00 C ATOM 626 O GLU A 43 4.233 -4.373 -5.910 1.00 0.00 O ATOM 627 CB GLU A 43 5.779 -5.011 -8.509 1.00 0.00 C ATOM 628 CG GLU A 43 4.702 -5.443 -9.499 1.00 0.00 C ATOM 629 CD GLU A 43 4.512 -4.494 -10.679 1.00 0.00 C ATOM 630 OE1 GLU A 43 5.264 -4.595 -11.678 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.522 -3.729 -10.645 1.00 0.00 O ATOM 0 H GLU A 43 7.210 -4.122 -6.760 1.00 0.00 H new ATOM 0 HA GLU A 43 5.285 -2.956 -8.649 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.736 -4.957 -9.027 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.877 -5.774 -7.736 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.953 -6.432 -9.881 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.755 -5.537 -8.968 1.00 0.00 H new ATOM 638 N TRP A 44 3.315 -2.757 -7.171 1.00 0.00 N ATOM 639 CA TRP A 44 2.098 -2.584 -6.383 1.00 0.00 C ATOM 640 C TRP A 44 1.012 -3.572 -6.822 1.00 0.00 C ATOM 641 O TRP A 44 0.742 -3.678 -8.020 1.00 0.00 O ATOM 642 CB TRP A 44 1.581 -1.144 -6.589 1.00 0.00 C ATOM 643 CG TRP A 44 2.396 -0.031 -5.997 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.612 0.368 -6.430 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.059 0.879 -4.902 1.00 0.00 C ATOM 646 NE1 TRP A 44 4.079 1.401 -5.645 1.00 0.00 N ATOM 647 CE2 TRP A 44 3.177 1.730 -4.657 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.928 1.067 -4.078 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.199 2.656 -3.605 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.921 2.025 -3.047 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.065 2.795 -2.787 1.00 0.00 C ATOM 0 H TRP A 44 3.367 -2.119 -7.965 1.00 0.00 H new ATOM 0 HA TRP A 44 2.328 -2.769 -5.334 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.495 -0.966 -7.661 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.575 -1.084 -6.174 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.141 -0.060 -7.269 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.978 1.863 -5.779 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.049 0.462 -4.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.078 3.256 -3.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.031 2.168 -2.453 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.074 3.492 -1.962 1.00 0.00 H new ATOM 662 N THR A 45 0.351 -4.252 -5.881 1.00 0.00 N ATOM 663 CA THR A 45 -0.728 -5.201 -6.160 1.00 0.00 C ATOM 664 C THR A 45 -1.766 -5.090 -5.032 1.00 0.00 C ATOM 665 O THR A 45 -1.408 -4.914 -3.862 1.00 0.00 O ATOM 666 CB THR A 45 -0.169 -6.627 -6.275 1.00 0.00 C ATOM 667 OG1 THR A 45 0.941 -6.700 -7.152 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.200 -7.642 -6.776 1.00 0.00 C ATOM 0 H THR A 45 0.555 -4.156 -4.886 1.00 0.00 H new ATOM 0 HA THR A 45 -1.205 -4.968 -7.112 1.00 0.00 H new ATOM 0 HB THR A 45 0.128 -6.877 -5.256 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.265 -7.624 -7.194 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.741 -8.629 -6.834 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.043 -7.675 -6.086 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.551 -7.346 -7.765 1.00 0.00 H new ATOM 676 N TYR A 46 -3.050 -5.209 -5.382 1.00 0.00 N ATOM 677 CA TYR A 46 -4.206 -5.124 -4.495 1.00 0.00 C ATOM 678 C TYR A 46 -4.992 -6.430 -4.478 1.00 0.00 C ATOM 679 O TYR A 46 -5.056 -7.136 -5.481 1.00 0.00 O ATOM 680 CB TYR A 46 -5.126 -3.976 -4.947 1.00 0.00 C ATOM 681 CG TYR A 46 -5.362 -3.870 -6.448 1.00 0.00 C ATOM 682 CD1 TYR A 46 -6.205 -4.779 -7.120 1.00 0.00 C ATOM 683 CD2 TYR A 46 -4.680 -2.884 -7.186 1.00 0.00 C ATOM 684 CE1 TYR A 46 -6.323 -4.740 -8.522 1.00 0.00 C ATOM 685 CE2 TYR A 46 -4.815 -2.822 -8.582 1.00 0.00 C ATOM 686 CZ TYR A 46 -5.610 -3.769 -9.260 1.00 0.00 C ATOM 687 OH TYR A 46 -5.651 -3.740 -10.619 1.00 0.00 O ATOM 0 H TYR A 46 -3.323 -5.377 -6.350 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.842 -4.932 -3.486 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.091 -4.093 -4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.701 -3.035 -4.597 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.764 -5.510 -6.555 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.049 -2.171 -6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.957 -5.450 -9.032 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -4.309 -2.047 -9.138 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.098 -3.000 -10.947 1.00 0.00 H new ATOM 697 N ASP A 47 -5.623 -6.737 -3.348 1.00 0.00 N ATOM 698 CA ASP A 47 -6.440 -7.927 -3.161 1.00 0.00 C ATOM 699 C ASP A 47 -7.633 -7.515 -2.316 1.00 0.00 C ATOM 700 O ASP A 47 -7.531 -7.485 -1.089 1.00 0.00 O ATOM 701 CB ASP A 47 -5.669 -9.032 -2.435 1.00 0.00 C ATOM 702 CG ASP A 47 -4.955 -9.993 -3.361 1.00 0.00 C ATOM 703 OD1 ASP A 47 -5.661 -10.757 -4.063 1.00 0.00 O ATOM 704 OD2 ASP A 47 -3.709 -10.081 -3.253 1.00 0.00 O ATOM 0 H ASP A 47 -5.577 -6.148 -2.517 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.741 -8.322 -4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.938 -8.574 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.362 -9.594 -1.809 1.00 0.00 H new ATOM 709 N ASP A 48 -8.759 -7.151 -2.931 1.00 0.00 N ATOM 710 CA ASP A 48 -9.953 -6.753 -2.177 1.00 0.00 C ATOM 711 C ASP A 48 -10.491 -7.899 -1.309 1.00 0.00 C ATOM 712 O ASP A 48 -11.111 -7.623 -0.280 1.00 0.00 O ATOM 713 CB ASP A 48 -11.062 -6.213 -3.095 1.00 0.00 C ATOM 714 CG ASP A 48 -12.076 -7.299 -3.462 1.00 0.00 C ATOM 715 OD1 ASP A 48 -11.760 -8.117 -4.347 1.00 0.00 O ATOM 716 OD2 ASP A 48 -13.155 -7.367 -2.833 1.00 0.00 O ATOM 0 H ASP A 48 -8.871 -7.123 -3.944 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.640 -5.945 -1.516 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.575 -5.389 -2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.617 -5.810 -4.004 1.00 0.00 H new ATOM 721 N ALA A 49 -10.200 -9.158 -1.668 1.00 0.00 N ATOM 722 CA ALA A 49 -10.648 -10.347 -0.953 1.00 0.00 C ATOM 723 C ALA A 49 -10.250 -10.332 0.525 1.00 0.00 C ATOM 724 O ALA A 49 -11.046 -10.715 1.388 1.00 0.00 O ATOM 725 CB ALA A 49 -10.093 -11.588 -1.652 1.00 0.00 C ATOM 0 H ALA A 49 -9.631 -9.376 -2.486 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.738 -10.363 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.424 -12.482 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.455 -11.619 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.004 -11.549 -1.652 1.00 0.00 H new ATOM 731 N THR A 50 -9.038 -9.859 0.807 1.00 0.00 N ATOM 732 CA THR A 50 -8.432 -9.729 2.132 1.00 0.00 C ATOM 733 C THR A 50 -8.090 -8.256 2.419 1.00 0.00 C ATOM 734 O THR A 50 -7.574 -7.917 3.485 1.00 0.00 O ATOM 735 CB THR A 50 -7.185 -10.643 2.207 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.503 -10.722 0.957 1.00 0.00 O ATOM 737 CG2 THR A 50 -7.584 -12.065 2.607 1.00 0.00 C ATOM 0 H THR A 50 -8.412 -9.535 0.069 1.00 0.00 H new ATOM 0 HA THR A 50 -9.136 -10.047 2.901 1.00 0.00 H new ATOM 0 HB THR A 50 -6.524 -10.200 2.952 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.806 -10.034 0.920 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.694 -12.693 2.654 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.067 -12.046 3.584 1.00 0.00 H new ATOM 0 HG23 THR A 50 -8.275 -12.470 1.868 1.00 0.00 H new ATOM 745 N LYS A 51 -8.427 -7.349 1.495 1.00 0.00 N ATOM 746 CA LYS A 51 -8.168 -5.909 1.536 1.00 0.00 C ATOM 747 C LYS A 51 -6.671 -5.630 1.717 1.00 0.00 C ATOM 748 O LYS A 51 -6.291 -4.595 2.267 1.00 0.00 O ATOM 749 CB LYS A 51 -9.064 -5.192 2.552 1.00 0.00 C ATOM 750 CG LYS A 51 -10.545 -5.562 2.401 1.00 0.00 C ATOM 751 CD LYS A 51 -11.402 -4.781 3.398 1.00 0.00 C ATOM 752 CE LYS A 51 -12.735 -5.493 3.638 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.335 -5.068 4.917 1.00 0.00 N ATOM 0 H LYS A 51 -8.920 -7.621 0.644 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.443 -5.481 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.733 -5.440 3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.949 -4.114 2.435 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.876 -5.349 1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.676 -6.632 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.866 -4.674 4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.584 -3.775 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.421 -5.275 2.819 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.580 -6.572 3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.238 -5.564 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.688 -5.298 5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.503 -4.042 4.898 1.00 0.00 H new ATOM 767 N THR A 52 -5.824 -6.582 1.341 1.00 0.00 N ATOM 768 CA THR A 52 -4.387 -6.470 1.435 1.00 0.00 C ATOM 769 C THR A 52 -3.913 -5.662 0.230 1.00 0.00 C ATOM 770 O THR A 52 -4.519 -5.707 -0.847 1.00 0.00 O ATOM 771 CB THR A 52 -3.768 -7.880 1.500 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.378 -8.785 0.594 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.958 -8.477 2.893 1.00 0.00 C ATOM 0 H THR A 52 -6.134 -7.473 0.953 1.00 0.00 H new ATOM 0 HA THR A 52 -4.072 -5.953 2.341 1.00 0.00 H new ATOM 0 HB THR A 52 -2.716 -7.754 1.246 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.940 -9.659 0.660 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.516 -9.473 2.925 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.471 -7.840 3.631 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.022 -8.545 3.118 1.00 0.00 H new ATOM 781 N PHE A 53 -2.825 -4.924 0.406 1.00 0.00 N ATOM 782 CA PHE A 53 -2.222 -4.106 -0.620 1.00 0.00 C ATOM 783 C PHE A 53 -0.735 -4.152 -0.279 1.00 0.00 C ATOM 784 O PHE A 53 -0.324 -3.636 0.759 1.00 0.00 O ATOM 785 CB PHE A 53 -2.858 -2.707 -0.598 1.00 0.00 C ATOM 786 CG PHE A 53 -2.882 -2.016 -1.946 1.00 0.00 C ATOM 787 CD1 PHE A 53 -1.747 -2.021 -2.779 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.066 -1.397 -2.392 1.00 0.00 C ATOM 789 CE1 PHE A 53 -1.812 -1.455 -4.060 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.101 -0.763 -3.647 1.00 0.00 C ATOM 791 CZ PHE A 53 -2.981 -0.815 -4.493 1.00 0.00 C ATOM 0 H PHE A 53 -2.328 -4.882 1.296 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.376 -4.445 -1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.879 -2.790 -0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.311 -2.082 0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.825 -2.462 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.948 -1.409 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.956 -1.513 -4.717 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.990 -0.236 -3.960 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.021 -0.364 -5.473 1.00 0.00 H new ATOM 801 N THR A 54 0.057 -4.867 -1.073 1.00 0.00 N ATOM 802 CA THR A 54 1.485 -5.001 -0.813 1.00 0.00 C ATOM 803 C THR A 54 2.284 -4.424 -1.975 1.00 0.00 C ATOM 804 O THR A 54 1.922 -4.599 -3.139 1.00 0.00 O ATOM 805 CB THR A 54 1.847 -6.471 -0.508 1.00 0.00 C ATOM 806 OG1 THR A 54 0.966 -7.039 0.457 1.00 0.00 O ATOM 807 CG2 THR A 54 3.277 -6.625 0.022 1.00 0.00 C ATOM 0 H THR A 54 -0.268 -5.363 -1.903 1.00 0.00 H new ATOM 0 HA THR A 54 1.749 -4.426 0.075 1.00 0.00 H new ATOM 0 HB THR A 54 1.755 -6.993 -1.460 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.222 -7.970 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.480 -7.677 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.982 -6.253 -0.721 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.387 -6.054 0.944 1.00 0.00 H new ATOM 815 N VAL A 55 3.324 -3.668 -1.636 1.00 0.00 N ATOM 816 CA VAL A 55 4.257 -3.053 -2.565 1.00 0.00 C ATOM 817 C VAL A 55 5.447 -3.997 -2.425 1.00 0.00 C ATOM 818 O VAL A 55 6.170 -3.895 -1.435 1.00 0.00 O ATOM 819 CB VAL A 55 4.549 -1.592 -2.163 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.476 -0.926 -3.188 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.244 -0.792 -2.046 1.00 0.00 C ATOM 0 H VAL A 55 3.546 -3.460 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 55 3.917 -2.954 -3.596 1.00 0.00 H new ATOM 0 HB VAL A 55 5.044 -1.602 -1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.671 0.104 -2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.417 -1.474 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.000 -0.934 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.471 0.235 -1.762 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.727 -0.797 -3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.606 -1.246 -1.288 1.00 0.00 H new ATOM 831 N THR A 56 5.573 -4.973 -3.326 1.00 0.00 N ATOM 832 CA THR A 56 6.639 -5.966 -3.283 1.00 0.00 C ATOM 833 C THR A 56 7.831 -5.538 -4.131 1.00 0.00 C ATOM 834 O THR A 56 7.771 -5.493 -5.363 1.00 0.00 O ATOM 835 CB THR A 56 6.116 -7.358 -3.685 1.00 0.00 C ATOM 836 OG1 THR A 56 4.854 -7.610 -3.094 1.00 0.00 O ATOM 837 CG2 THR A 56 7.060 -8.472 -3.227 1.00 0.00 C ATOM 0 H THR A 56 4.932 -5.094 -4.110 1.00 0.00 H new ATOM 0 HA THR A 56 6.990 -6.037 -2.254 1.00 0.00 H new ATOM 0 HB THR A 56 6.043 -7.356 -4.773 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.538 -8.498 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.656 -9.438 -3.529 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.040 -8.329 -3.683 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.157 -8.443 -2.142 1.00 0.00 H new ATOM 845 N GLU A 57 8.912 -5.179 -3.455 1.00 0.00 N ATOM 846 CA GLU A 57 10.176 -4.766 -4.021 1.00 0.00 C ATOM 847 C GLU A 57 11.080 -5.981 -3.834 1.00 0.00 C ATOM 848 O GLU A 57 11.160 -6.532 -2.714 1.00 0.00 O ATOM 849 CB GLU A 57 10.657 -3.525 -3.251 1.00 0.00 C ATOM 850 CG GLU A 57 11.710 -2.688 -3.981 1.00 0.00 C ATOM 851 CD GLU A 57 12.179 -1.468 -3.161 1.00 0.00 C ATOM 852 OE1 GLU A 57 12.211 -1.513 -1.909 1.00 0.00 O ATOM 853 OE2 GLU A 57 12.637 -0.470 -3.760 1.00 0.00 O ATOM 0 H GLU A 57 8.925 -5.170 -2.435 1.00 0.00 H new ATOM 0 HA GLU A 57 10.144 -4.481 -5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.796 -2.892 -3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.067 -3.845 -2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.570 -3.316 -4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.300 -2.345 -4.931 1.00 0.00 H new