USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 42 GLN : amide:sc= -0.223 K(o=0.64,f=-0.12) USER MOD Set 1.2: A 48 SER OG : rot -58:sc= 0.86 USER MOD Set 2.1: A 34 LYS NZ :NH3+ -105:sc= 0.179 (180deg=-0.764) USER MOD Set 2.2: A 35 THR OG1 : rot 180:sc= 0.0297 USER MOD Set 3.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 1 ASP N :NH3+ 156:sc= 1.8 (180deg=-0.245) USER MOD Set 4.2: A 3 ASN : amide:sc= 0.204 K(o=5.4,f=-1.6) USER MOD Set 4.3: A 44 GLN : amide:sc= 1.99 K(o=5.4,f=-4.7!) USER MOD Set 4.4: A 58 GLN : amide:sc= 1.44 K(o=5.4,f=-4.7) USER MOD Single : A 2 GLN : amide:sc= -1.2 X(o=-1.2,f=-1.3) USER MOD Single : A 8 ASN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 10 THR OG1 : rot 56:sc= 0.689 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.05 K(o=-1.1,f=-4.5!) USER MOD Single : A 16 GLN : amide:sc= -0.0539 K(o=-0.054,f=-0.95) USER MOD Single : A 17 HIS : no HD1:sc= -0.868 K(o=-0.87,f=-0.32) USER MOD Single : A 18 LYS NZ :NH3+ -125:sc= -0.502 (180deg=-2.46!) USER MOD Single : A 19 ASN : amide:sc= -0.857 X(o=-0.86,f=-0.88) USER MOD Single : A 24 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.28) USER MOD Single : A 28 THR OG1 : rot 72:sc= 0.912 USER MOD Single : A 36 SER OG : rot -100:sc= 0.628 USER MOD Single : A 37 MET CE :methyl -173:sc= -0.512 (180deg=-0.622) USER MOD Single : A 43 ASN : amide:sc= 0.893 K(o=0.89,f=0) USER MOD Single : A 52 SER OG : rot 37:sc= 1.04 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.11 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.345 -5.553 -12.436 1.00 0.00 N ATOM 2 CA ASP A 1 -5.588 -6.609 -13.404 1.00 0.00 C ATOM 3 C ASP A 1 -6.760 -7.471 -12.929 1.00 0.00 C ATOM 4 O ASP A 1 -6.719 -8.695 -13.036 1.00 0.00 O ATOM 5 CB ASP A 1 -4.364 -7.516 -13.550 1.00 0.00 C ATOM 6 CG ASP A 1 -3.866 -8.144 -12.246 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.048 -9.347 -12.006 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.260 -7.332 -11.447 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.359 -5.232 -12.513 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.985 -4.755 -12.625 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.517 -5.915 -11.476 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.807 -6.142 -14.364 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.604 -8.315 -14.252 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.552 -6.937 -13.991 1.00 0.00 H new ATOM 13 N GLN A 2 -7.777 -6.796 -12.414 1.00 0.00 N ATOM 14 CA GLN A 2 -8.894 -7.486 -11.790 1.00 0.00 C ATOM 15 C GLN A 2 -8.394 -8.399 -10.669 1.00 0.00 C ATOM 16 O GLN A 2 -8.299 -9.612 -10.847 1.00 0.00 O ATOM 17 CB GLN A 2 -9.696 -8.277 -12.825 1.00 0.00 C ATOM 18 CG GLN A 2 -11.148 -8.453 -12.375 1.00 0.00 C ATOM 19 CD GLN A 2 -11.237 -9.372 -11.155 1.00 0.00 C ATOM 20 OE1 GLN A 2 -11.370 -8.934 -10.024 1.00 0.00 O ATOM 21 NE2 GLN A 2 -11.157 -10.668 -11.446 1.00 0.00 N ATOM 0 H GLN A 2 -7.851 -5.779 -12.416 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.560 -6.741 -11.355 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.669 -7.760 -13.784 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.237 -9.254 -12.977 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.578 -7.481 -12.134 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.738 -8.869 -13.192 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.046 -10.967 -12.415 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.207 -11.362 -10.700 1.00 0.00 H new ATOM 28 N ASN A 3 -8.086 -7.780 -9.538 1.00 0.00 N ATOM 29 CA ASN A 3 -7.414 -8.483 -8.459 1.00 0.00 C ATOM 30 C ASN A 3 -7.574 -7.689 -7.161 1.00 0.00 C ATOM 31 O ASN A 3 -7.168 -6.531 -7.084 1.00 0.00 O ATOM 32 CB ASN A 3 -5.917 -8.628 -8.744 1.00 0.00 C ATOM 33 CG ASN A 3 -5.239 -7.258 -8.816 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.398 -6.507 -9.764 1.00 0.00 O ATOM 35 ND2 ASN A 3 -4.476 -6.976 -7.763 1.00 0.00 N ATOM 0 H ASN A 3 -8.290 -6.799 -9.346 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.862 -9.473 -8.371 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.451 -9.228 -7.963 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.772 -9.160 -9.684 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.981 -6.086 -7.716 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.386 -7.650 -7.003 1.00 0.00 H new ATOM 40 N CYS A 4 -8.166 -8.345 -6.173 1.00 0.00 N ATOM 41 CA CYS A 4 -8.315 -7.743 -4.859 1.00 0.00 C ATOM 42 C CYS A 4 -8.851 -6.321 -5.040 1.00 0.00 C ATOM 43 O CYS A 4 -9.463 -6.010 -6.061 1.00 0.00 O ATOM 44 CB CYS A 4 -7.001 -7.762 -4.076 1.00 0.00 C ATOM 45 SG CYS A 4 -5.743 -6.569 -4.658 1.00 0.00 S ATOM 0 H CYS A 4 -8.548 -9.287 -6.256 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.022 -8.324 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.217 -7.558 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.579 -8.766 -4.126 1.00 0.00 H new ATOM 49 N ASP A 5 -8.601 -5.496 -4.034 1.00 0.00 N ATOM 50 CA ASP A 5 -9.121 -4.139 -4.033 1.00 0.00 C ATOM 51 C ASP A 5 -8.067 -3.194 -4.612 1.00 0.00 C ATOM 52 O ASP A 5 -8.399 -2.268 -5.350 1.00 0.00 O ATOM 53 CB ASP A 5 -9.442 -3.675 -2.611 1.00 0.00 C ATOM 54 CG ASP A 5 -10.335 -4.622 -1.806 1.00 0.00 C ATOM 55 OD1 ASP A 5 -9.879 -5.662 -1.309 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.566 -4.249 -1.698 1.00 0.00 O ATOM 0 H ASP A 5 -8.046 -5.741 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.032 -4.125 -4.632 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.506 -3.536 -2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.927 -2.700 -2.664 1.00 0.00 H new ATOM 61 N ILE A 6 -6.819 -3.461 -4.256 1.00 0.00 N ATOM 62 CA ILE A 6 -5.715 -2.644 -4.731 1.00 0.00 C ATOM 63 C ILE A 6 -6.143 -1.176 -4.749 1.00 0.00 C ATOM 64 O ILE A 6 -6.530 -0.652 -5.793 1.00 0.00 O ATOM 65 CB ILE A 6 -5.213 -3.155 -6.082 1.00 0.00 C ATOM 66 CG1 ILE A 6 -4.116 -2.245 -6.640 1.00 0.00 C ATOM 67 CG2 ILE A 6 -6.370 -3.329 -7.067 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.899 -2.220 -5.713 1.00 0.00 C ATOM 0 H ILE A 6 -6.548 -4.231 -3.645 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.866 -2.720 -4.052 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.769 -4.139 -5.931 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.817 -2.594 -7.629 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.505 -1.234 -6.763 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.985 -3.693 -8.020 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.085 -4.048 -6.666 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.866 -2.370 -7.219 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.135 -1.566 -6.133 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.196 -1.848 -4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.498 -3.228 -5.612 1.00 0.00 H new ATOM 78 N GLY A 7 -6.060 -0.552 -3.583 1.00 0.00 N ATOM 79 CA GLY A 7 -6.440 0.844 -3.452 1.00 0.00 C ATOM 80 C GLY A 7 -7.038 1.122 -2.071 1.00 0.00 C ATOM 81 O GLY A 7 -6.976 2.247 -1.578 1.00 0.00 O ATOM 0 H GLY A 7 -5.735 -0.988 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.568 1.478 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.165 1.101 -4.225 1.00 0.00 H new ATOM 85 N ASN A 8 -7.607 0.077 -1.487 1.00 0.00 N ATOM 86 CA ASN A 8 -8.497 0.247 -0.351 1.00 0.00 C ATOM 87 C ASN A 8 -7.735 0.920 0.792 1.00 0.00 C ATOM 88 O ASN A 8 -8.109 2.001 1.242 1.00 0.00 O ATOM 89 CB ASN A 8 -9.012 -1.102 0.153 1.00 0.00 C ATOM 90 CG ASN A 8 -9.862 -0.929 1.414 1.00 0.00 C ATOM 91 OD1 ASN A 8 -11.042 -0.627 1.361 1.00 0.00 O ATOM 92 ND2 ASN A 8 -9.196 -1.137 2.546 1.00 0.00 N ATOM 0 H ASN A 8 -7.469 -0.890 -1.779 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.341 0.857 -0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.604 -1.583 -0.626 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.170 -1.760 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.674 -1.046 3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.208 -1.387 2.518 1.00 0.00 H new ATOM 97 N ILE A 9 -6.678 0.250 1.230 1.00 0.00 N ATOM 98 CA ILE A 9 -5.984 0.657 2.441 1.00 0.00 C ATOM 99 C ILE A 9 -5.250 1.974 2.184 1.00 0.00 C ATOM 100 O ILE A 9 -5.124 2.804 3.082 1.00 0.00 O ATOM 101 CB ILE A 9 -5.073 -0.467 2.939 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.635 -0.218 4.384 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.879 -0.662 2.003 1.00 0.00 C ATOM 104 CD1 ILE A 9 -5.829 -0.286 5.338 1.00 0.00 C ATOM 0 H ILE A 9 -6.286 -0.571 0.769 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.696 0.840 3.246 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.642 -1.397 2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.890 -0.959 4.675 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.159 0.760 4.460 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.248 -1.467 2.381 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.237 -0.919 1.006 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.300 0.260 1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.490 -0.106 6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.561 0.472 5.059 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.288 -1.273 5.277 1.00 0.00 H new ATOM 114 N THR A 10 -4.784 2.125 0.952 1.00 0.00 N ATOM 115 CA THR A 10 -3.966 3.272 0.597 1.00 0.00 C ATOM 116 C THR A 10 -4.805 4.551 0.613 1.00 0.00 C ATOM 117 O THR A 10 -4.382 5.569 1.159 1.00 0.00 O ATOM 118 CB THR A 10 -3.317 2.988 -0.759 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.307 2.249 -1.469 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.135 2.022 -0.652 1.00 0.00 C ATOM 0 H THR A 10 -4.958 1.472 0.188 1.00 0.00 H new ATOM 0 HA THR A 10 -3.172 3.433 1.326 1.00 0.00 H new ATOM 0 HB THR A 10 -2.980 3.924 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.140 2.764 -1.500 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.711 1.855 -1.642 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.374 2.449 0.001 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.477 1.073 -0.239 1.00 0.00 H new ATOM 128 N SER A 11 -5.980 4.458 0.008 1.00 0.00 N ATOM 129 CA SER A 11 -6.763 5.643 -0.293 1.00 0.00 C ATOM 130 C SER A 11 -6.952 6.482 0.973 1.00 0.00 C ATOM 131 O SER A 11 -6.850 7.706 0.932 1.00 0.00 O ATOM 132 CB SER A 11 -8.122 5.269 -0.890 1.00 0.00 C ATOM 133 OG SER A 11 -8.941 6.415 -1.113 1.00 0.00 O ATOM 0 H SER A 11 -6.409 3.579 -0.282 1.00 0.00 H new ATOM 0 HA SER A 11 -6.221 6.231 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.971 4.742 -1.832 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.636 4.581 -0.219 1.00 0.00 H new ATOM 0 HG SER A 11 -9.799 6.135 -1.496 1.00 0.00 H new ATOM 138 N GLN A 12 -7.225 5.787 2.068 1.00 0.00 N ATOM 139 CA GLN A 12 -7.522 6.456 3.323 1.00 0.00 C ATOM 140 C GLN A 12 -6.315 7.272 3.789 1.00 0.00 C ATOM 141 O GLN A 12 -6.442 8.456 4.098 1.00 0.00 O ATOM 142 CB GLN A 12 -7.950 5.449 4.393 1.00 0.00 C ATOM 143 CG GLN A 12 -8.475 6.164 5.640 1.00 0.00 C ATOM 144 CD GLN A 12 -9.162 5.179 6.587 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.589 4.707 7.556 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.419 4.896 6.256 1.00 0.00 N ATOM 0 H GLN A 12 -7.247 4.768 2.112 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.356 7.139 3.160 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.724 4.794 3.992 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.104 4.816 4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.650 6.656 6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.178 6.944 5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.838 5.326 5.432 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.963 4.249 6.827 1.00 0.00 H new ATOM 153 N CYS A 13 -5.170 6.606 3.825 1.00 0.00 N ATOM 154 CA CYS A 13 -3.961 7.223 4.345 1.00 0.00 C ATOM 155 C CYS A 13 -3.529 8.324 3.376 1.00 0.00 C ATOM 156 O CYS A 13 -3.049 9.376 3.798 1.00 0.00 O ATOM 157 CB CYS A 13 -2.853 6.193 4.572 1.00 0.00 C ATOM 158 SG CYS A 13 -3.099 5.108 6.025 1.00 0.00 S ATOM 0 H CYS A 13 -5.054 5.645 3.503 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.164 7.661 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.767 5.570 3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.905 6.719 4.685 1.00 0.00 H new ATOM 162 N GLN A 14 -3.712 8.046 2.094 1.00 0.00 N ATOM 163 CA GLN A 14 -3.274 8.965 1.057 1.00 0.00 C ATOM 164 C GLN A 14 -4.002 10.304 1.192 1.00 0.00 C ATOM 165 O GLN A 14 -3.380 11.363 1.120 1.00 0.00 O ATOM 166 CB GLN A 14 -3.484 8.364 -0.334 1.00 0.00 C ATOM 167 CG GLN A 14 -2.160 7.874 -0.925 1.00 0.00 C ATOM 168 CD GLN A 14 -2.389 6.708 -1.890 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.665 5.726 -1.901 1.00 0.00 O ATOM 170 NE2 GLN A 14 -3.434 6.872 -2.697 1.00 0.00 N ATOM 0 H GLN A 14 -4.158 7.196 1.749 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.206 9.140 1.183 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.188 7.534 -0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.927 9.110 -0.994 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.666 8.693 -1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.493 7.561 -0.122 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.998 7.719 -2.635 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.671 6.150 -3.378 1.00 0.00 H new ATOM 177 N MET A 15 -5.310 10.212 1.384 1.00 0.00 N ATOM 178 CA MET A 15 -6.117 11.399 1.610 1.00 0.00 C ATOM 179 C MET A 15 -5.795 12.032 2.965 1.00 0.00 C ATOM 180 O MET A 15 -5.676 13.252 3.072 1.00 0.00 O ATOM 181 CB MET A 15 -7.600 11.025 1.562 1.00 0.00 C ATOM 182 CG MET A 15 -8.022 10.640 0.142 1.00 0.00 C ATOM 183 SD MET A 15 -9.686 9.995 0.154 1.00 0.00 S ATOM 184 CE MET A 15 -9.910 9.682 -1.591 1.00 0.00 C ATOM 0 H MET A 15 -5.830 9.335 1.388 1.00 0.00 H new ATOM 0 HA MET A 15 -5.890 12.124 0.828 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.791 10.193 2.240 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.202 11.865 1.909 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.965 11.510 -0.512 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.337 9.894 -0.260 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.906 9.273 -1.762 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.800 10.614 -2.145 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.161 8.967 -1.932 1.00 0.00 H new ATOM 192 N GLN A 16 -5.661 11.174 3.965 1.00 0.00 N ATOM 193 CA GLN A 16 -5.612 11.633 5.343 1.00 0.00 C ATOM 194 C GLN A 16 -4.365 12.488 5.574 1.00 0.00 C ATOM 195 O GLN A 16 -4.462 13.619 6.047 1.00 0.00 O ATOM 196 CB GLN A 16 -5.658 10.454 6.316 1.00 0.00 C ATOM 197 CG GLN A 16 -5.708 10.940 7.767 1.00 0.00 C ATOM 198 CD GLN A 16 -5.781 9.760 8.738 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.853 8.607 8.349 1.00 0.00 O ATOM 200 NE2 GLN A 16 -5.759 10.114 10.020 1.00 0.00 N ATOM 0 H GLN A 16 -5.585 10.163 3.849 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.491 12.250 5.531 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.532 9.838 6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.781 9.823 6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.824 11.540 7.984 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.574 11.586 7.908 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.697 11.099 10.276 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.804 9.400 10.747 1.00 0.00 H new ATOM 207 N HIS A 17 -3.221 11.914 5.231 1.00 0.00 N ATOM 208 CA HIS A 17 -1.946 12.508 5.594 1.00 0.00 C ATOM 209 C HIS A 17 -0.900 12.168 4.530 1.00 0.00 C ATOM 210 O HIS A 17 0.002 11.369 4.774 1.00 0.00 O ATOM 211 CB HIS A 17 -1.525 12.074 6.999 1.00 0.00 C ATOM 212 CG HIS A 17 -1.864 10.638 7.325 1.00 0.00 C ATOM 213 ND1 HIS A 17 -2.363 10.247 8.555 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.770 9.506 6.570 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.557 8.936 8.531 1.00 0.00 C ATOM 216 NE2 HIS A 17 -2.189 8.479 7.299 1.00 0.00 N ATOM 0 H HIS A 17 -3.151 11.043 4.705 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.042 13.593 5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.450 12.216 7.105 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.006 12.725 7.729 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.415 9.454 5.551 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.939 8.335 9.343 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.229 7.508 6.989 1.00 0.00 H new ATOM 223 N LYS A 18 -1.056 12.795 3.373 1.00 0.00 N ATOM 224 CA LYS A 18 -0.174 12.522 2.251 1.00 0.00 C ATOM 225 C LYS A 18 -0.348 13.615 1.193 1.00 0.00 C ATOM 226 O LYS A 18 -1.217 13.515 0.330 1.00 0.00 O ATOM 227 CB LYS A 18 -0.408 11.107 1.717 1.00 0.00 C ATOM 228 CG LYS A 18 0.870 10.272 1.796 1.00 0.00 C ATOM 229 CD LYS A 18 1.831 10.630 0.660 1.00 0.00 C ATOM 230 CE LYS A 18 1.497 9.843 -0.609 1.00 0.00 C ATOM 231 NZ LYS A 18 2.109 8.496 -0.560 1.00 0.00 N ATOM 0 H LYS A 18 -1.779 13.490 3.189 1.00 0.00 H new ATOM 0 HA LYS A 18 0.868 12.549 2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.198 10.624 2.292 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.751 11.157 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.358 10.438 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.620 9.212 1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.775 11.699 0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.856 10.417 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.416 9.754 -0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.860 10.382 -1.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.696 8.351 -1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.701 8.415 0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.360 7.775 -0.530 1.00 0.00 H new ATOM 240 N ASN A 19 0.494 14.632 1.297 1.00 0.00 N ATOM 241 CA ASN A 19 0.683 15.563 0.198 1.00 0.00 C ATOM 242 C ASN A 19 1.203 14.803 -1.024 1.00 0.00 C ATOM 243 O ASN A 19 2.179 14.060 -0.928 1.00 0.00 O ATOM 244 CB ASN A 19 1.708 16.641 0.557 1.00 0.00 C ATOM 245 CG ASN A 19 3.009 16.012 1.063 1.00 0.00 C ATOM 246 OD1 ASN A 19 3.901 15.674 0.302 1.00 0.00 O ATOM 247 ND2 ASN A 19 3.065 15.875 2.384 1.00 0.00 N ATOM 0 H ASN A 19 1.053 14.832 2.126 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.277 16.035 -0.012 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.914 17.258 -0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.296 17.299 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.891 15.465 2.820 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.282 16.179 2.962 1.00 0.00 H new ATOM 252 N CYS A 20 0.530 15.017 -2.145 1.00 0.00 N ATOM 253 CA CYS A 20 0.582 14.064 -3.241 1.00 0.00 C ATOM 254 C CYS A 20 -0.028 12.746 -2.761 1.00 0.00 C ATOM 255 O CYS A 20 0.375 12.211 -1.729 1.00 0.00 O ATOM 256 CB CYS A 20 2.008 13.878 -3.762 1.00 0.00 C ATOM 257 SG CYS A 20 2.767 12.262 -3.358 1.00 0.00 S ATOM 0 H CYS A 20 -0.054 15.835 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 20 0.005 14.444 -4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.003 14.001 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.635 14.671 -3.354 1.00 0.00 H new ATOM 261 N GLU A 21 -0.989 12.260 -3.533 1.00 0.00 N ATOM 262 CA GLU A 21 -1.678 11.029 -3.185 1.00 0.00 C ATOM 263 C GLU A 21 -1.064 9.846 -3.937 1.00 0.00 C ATOM 264 O GLU A 21 -1.603 8.741 -3.910 1.00 0.00 O ATOM 265 CB GLU A 21 -3.177 11.140 -3.467 1.00 0.00 C ATOM 266 CG GLU A 21 -3.891 11.905 -2.351 1.00 0.00 C ATOM 267 CD GLU A 21 -5.404 11.916 -2.575 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.999 12.992 -2.741 1.00 0.00 O ATOM 269 OE2 GLU A 21 -5.964 10.754 -2.574 1.00 0.00 O ATOM 0 H GLU A 21 -1.307 12.697 -4.398 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.556 10.858 -2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.335 11.647 -4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.607 10.143 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.666 11.446 -1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.518 12.929 -2.311 1.00 0.00 H new ATOM 275 N ASP A 22 0.057 10.119 -4.590 1.00 0.00 N ATOM 276 CA ASP A 22 0.751 9.091 -5.348 1.00 0.00 C ATOM 277 C ASP A 22 1.337 8.061 -4.380 1.00 0.00 C ATOM 278 O ASP A 22 2.027 8.421 -3.427 1.00 0.00 O ATOM 279 CB ASP A 22 1.902 9.687 -6.159 1.00 0.00 C ATOM 280 CG ASP A 22 1.515 10.853 -7.072 1.00 0.00 C ATOM 281 OD1 ASP A 22 1.614 10.759 -8.304 1.00 0.00 O ATOM 282 OD2 ASP A 22 1.088 11.905 -6.461 1.00 0.00 O ATOM 0 H ASP A 22 0.502 11.037 -4.610 1.00 0.00 H new ATOM 0 HA ASP A 22 0.034 8.629 -6.027 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.675 10.026 -5.469 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.343 8.899 -6.769 1.00 0.00 H new ATOM 287 N ALA A 23 1.043 6.799 -4.659 1.00 0.00 N ATOM 288 CA ALA A 23 1.493 5.719 -3.800 1.00 0.00 C ATOM 289 C ALA A 23 3.016 5.608 -3.882 1.00 0.00 C ATOM 290 O ALA A 23 3.695 5.564 -2.857 1.00 0.00 O ATOM 291 CB ALA A 23 0.792 4.420 -4.203 1.00 0.00 C ATOM 0 H ALA A 23 0.498 6.501 -5.468 1.00 0.00 H new ATOM 0 HA ALA A 23 1.233 5.922 -2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.130 3.609 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.286 4.541 -4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.032 4.183 -5.240 1.00 0.00 H new ATOM 297 N ASN A 24 3.510 5.566 -5.112 1.00 0.00 N ATOM 298 CA ASN A 24 4.904 5.233 -5.348 1.00 0.00 C ATOM 299 C ASN A 24 5.738 6.515 -5.346 1.00 0.00 C ATOM 300 O ASN A 24 6.963 6.463 -5.245 1.00 0.00 O ATOM 301 CB ASN A 24 5.085 4.553 -6.707 1.00 0.00 C ATOM 302 CG ASN A 24 4.628 5.470 -7.843 1.00 0.00 C ATOM 303 OD1 ASN A 24 5.376 6.287 -8.354 1.00 0.00 O ATOM 304 ND2 ASN A 24 3.363 5.289 -8.209 1.00 0.00 N ATOM 0 H ASN A 24 2.969 5.757 -5.955 1.00 0.00 H new ATOM 0 HA ASN A 24 5.227 4.554 -4.559 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.133 4.287 -6.848 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.514 3.625 -6.732 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.964 5.852 -8.960 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.792 4.587 -7.739 1.00 0.00 H new ATOM 309 N GLY A 25 5.041 7.636 -5.457 1.00 0.00 N ATOM 310 CA GLY A 25 5.705 8.912 -5.665 1.00 0.00 C ATOM 311 C GLY A 25 6.370 9.400 -4.376 1.00 0.00 C ATOM 312 O GLY A 25 7.595 9.399 -4.267 1.00 0.00 O ATOM 0 H GLY A 25 4.024 7.688 -5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.455 8.812 -6.450 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.981 9.651 -6.008 1.00 0.00 H new ATOM 316 N CYS A 26 5.532 9.804 -3.432 1.00 0.00 N ATOM 317 CA CYS A 26 6.023 10.386 -2.195 1.00 0.00 C ATOM 318 C CYS A 26 6.481 9.251 -1.279 1.00 0.00 C ATOM 319 O CYS A 26 7.520 9.354 -0.627 1.00 0.00 O ATOM 320 CB CYS A 26 4.966 11.269 -1.527 1.00 0.00 C ATOM 321 SG CYS A 26 4.527 12.780 -2.460 1.00 0.00 S ATOM 0 H CYS A 26 4.516 9.740 -3.499 1.00 0.00 H new ATOM 0 HA CYS A 26 6.867 11.042 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.063 10.678 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.327 11.560 -0.541 1.00 0.00 H new ATOM 325 N ASP A 27 5.684 8.193 -1.256 1.00 0.00 N ATOM 326 CA ASP A 27 6.135 6.927 -0.706 1.00 0.00 C ATOM 327 C ASP A 27 6.859 7.179 0.618 1.00 0.00 C ATOM 328 O ASP A 27 8.044 6.875 0.750 1.00 0.00 O ATOM 329 CB ASP A 27 7.114 6.232 -1.655 1.00 0.00 C ATOM 330 CG ASP A 27 7.515 4.813 -1.246 1.00 0.00 C ATOM 331 OD1 ASP A 27 7.113 4.318 -0.181 1.00 0.00 O ATOM 332 OD2 ASP A 27 8.281 4.200 -2.083 1.00 0.00 O ATOM 0 H ASP A 27 4.727 8.187 -1.610 1.00 0.00 H new ATOM 0 HA ASP A 27 5.261 6.292 -0.561 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.668 6.195 -2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.015 6.840 -1.732 1.00 0.00 H new ATOM 337 N THR A 28 6.117 7.735 1.565 1.00 0.00 N ATOM 338 CA THR A 28 6.671 8.025 2.876 1.00 0.00 C ATOM 339 C THR A 28 5.733 7.521 3.975 1.00 0.00 C ATOM 340 O THR A 28 6.071 6.593 4.708 1.00 0.00 O ATOM 341 CB THR A 28 6.944 9.529 2.953 1.00 0.00 C ATOM 342 OG1 THR A 28 8.100 9.714 2.139 1.00 0.00 O ATOM 343 CG2 THR A 28 7.395 9.972 4.345 1.00 0.00 C ATOM 0 H THR A 28 5.137 7.992 1.450 1.00 0.00 H new ATOM 0 HA THR A 28 7.614 7.501 3.031 1.00 0.00 H new ATOM 0 HB THR A 28 6.044 10.076 2.672 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.859 9.597 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.575 11.047 4.344 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.618 9.735 5.072 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.314 9.450 4.613 1.00 0.00 H new ATOM 351 N ILE A 29 4.573 8.156 4.054 1.00 0.00 N ATOM 352 CA ILE A 29 3.606 7.821 5.086 1.00 0.00 C ATOM 353 C ILE A 29 2.773 6.622 4.628 1.00 0.00 C ATOM 354 O ILE A 29 2.388 5.782 5.441 1.00 0.00 O ATOM 355 CB ILE A 29 2.768 9.047 5.454 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.484 9.907 6.499 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.367 8.637 5.911 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.311 9.321 7.901 1.00 0.00 C ATOM 0 H ILE A 29 4.281 8.900 3.421 1.00 0.00 H new ATOM 0 HA ILE A 29 4.115 7.525 6.003 1.00 0.00 H new ATOM 0 HB ILE A 29 2.648 9.659 4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.545 9.973 6.257 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.088 10.922 6.474 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.793 9.527 6.167 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.865 8.099 5.107 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.444 7.992 6.786 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.829 9.950 8.625 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.251 9.279 8.150 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.730 8.315 7.929 1.00 0.00 H new ATOM 368 N ILE A 30 2.519 6.580 3.328 1.00 0.00 N ATOM 369 CA ILE A 30 1.734 5.501 2.754 1.00 0.00 C ATOM 370 C ILE A 30 2.481 4.179 2.938 1.00 0.00 C ATOM 371 O ILE A 30 1.866 3.115 2.987 1.00 0.00 O ATOM 372 CB ILE A 30 1.383 5.811 1.297 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.195 4.968 0.828 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.603 5.636 0.390 1.00 0.00 C ATOM 375 CD1 ILE A 30 -1.096 5.406 1.523 1.00 0.00 C ATOM 0 H ILE A 30 2.843 7.276 2.656 1.00 0.00 H new ATOM 0 HA ILE A 30 0.781 5.404 3.274 1.00 0.00 H new ATOM 0 HB ILE A 30 1.081 6.857 1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.081 5.063 -0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.386 3.915 1.037 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.326 5.862 -0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.395 6.313 0.710 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.958 4.607 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.925 4.791 1.172 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.987 5.287 2.601 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.297 6.452 1.292 1.00 0.00 H new ATOM 385 N GLU A 31 3.798 4.289 3.035 1.00 0.00 N ATOM 386 CA GLU A 31 4.664 3.145 2.802 1.00 0.00 C ATOM 387 C GLU A 31 4.218 1.958 3.659 1.00 0.00 C ATOM 388 O GLU A 31 4.115 0.837 3.165 1.00 0.00 O ATOM 389 CB GLU A 31 6.127 3.501 3.075 1.00 0.00 C ATOM 390 CG GLU A 31 7.052 2.342 2.696 1.00 0.00 C ATOM 391 CD GLU A 31 8.521 2.758 2.796 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.198 2.414 3.775 1.00 0.00 O ATOM 393 OE2 GLU A 31 8.955 3.465 1.807 1.00 0.00 O ATOM 0 H GLU A 31 4.287 5.153 3.272 1.00 0.00 H new ATOM 0 HA GLU A 31 4.584 2.860 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.401 4.390 2.507 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.255 3.744 4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.865 1.493 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.832 2.013 1.680 1.00 0.00 H new ATOM 399 N GLU A 32 3.966 2.247 4.927 1.00 0.00 N ATOM 400 CA GLU A 32 3.573 1.212 5.866 1.00 0.00 C ATOM 401 C GLU A 32 2.075 0.924 5.746 1.00 0.00 C ATOM 402 O GLU A 32 1.646 -0.221 5.872 1.00 0.00 O ATOM 403 CB GLU A 32 3.944 1.601 7.299 1.00 0.00 C ATOM 404 CG GLU A 32 3.691 0.442 8.265 1.00 0.00 C ATOM 405 CD GLU A 32 4.571 -0.761 7.922 1.00 0.00 C ATOM 406 OE1 GLU A 32 5.799 -0.697 8.082 1.00 0.00 O ATOM 407 OE2 GLU A 32 3.937 -1.790 7.473 1.00 0.00 O ATOM 0 H GLU A 32 4.027 3.184 5.326 1.00 0.00 H new ATOM 0 HA GLU A 32 4.118 0.301 5.619 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.994 1.891 7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.361 2.469 7.606 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.893 0.765 9.286 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.641 0.152 8.224 1.00 0.00 H new ATOM 413 N CYS A 33 1.320 1.986 5.504 1.00 0.00 N ATOM 414 CA CYS A 33 -0.117 1.858 5.329 1.00 0.00 C ATOM 415 C CYS A 33 -0.375 0.949 4.125 1.00 0.00 C ATOM 416 O CYS A 33 -1.412 0.291 4.050 1.00 0.00 O ATOM 417 CB CYS A 33 -0.791 3.221 5.170 1.00 0.00 C ATOM 418 SG CYS A 33 -2.596 3.225 5.472 1.00 0.00 S ATOM 0 H CYS A 33 1.676 2.938 5.425 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.556 1.411 6.221 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.321 3.925 5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.605 3.587 4.160 1.00 0.00 H new ATOM 422 N LYS A 34 0.586 0.942 3.212 1.00 0.00 N ATOM 423 CA LYS A 34 0.403 0.268 1.939 1.00 0.00 C ATOM 424 C LYS A 34 0.634 -1.233 2.124 1.00 0.00 C ATOM 425 O LYS A 34 -0.314 -2.018 2.102 1.00 0.00 O ATOM 426 CB LYS A 34 1.292 0.899 0.866 1.00 0.00 C ATOM 427 CG LYS A 34 1.256 0.081 -0.427 1.00 0.00 C ATOM 428 CD LYS A 34 1.846 0.875 -1.595 1.00 0.00 C ATOM 429 CE LYS A 34 3.240 1.403 -1.249 1.00 0.00 C ATOM 430 NZ LYS A 34 4.070 0.329 -0.659 1.00 0.00 N ATOM 0 H LYS A 34 1.493 1.393 3.329 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.621 0.393 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.959 1.917 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.317 0.965 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.816 -0.844 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.228 -0.199 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.903 0.240 -2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.188 1.708 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.721 1.791 -2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.157 2.233 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.153 0.478 0.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.624 -0.593 -0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.017 0.346 -1.089 1.00 0.00 H new ATOM 439 N THR A 35 1.897 -1.589 2.302 1.00 0.00 N ATOM 440 CA THR A 35 2.308 -2.977 2.189 1.00 0.00 C ATOM 441 C THR A 35 1.553 -3.842 3.199 1.00 0.00 C ATOM 442 O THR A 35 1.427 -5.052 3.015 1.00 0.00 O ATOM 443 CB THR A 35 3.828 -3.036 2.355 1.00 0.00 C ATOM 444 OG1 THR A 35 4.305 -1.938 1.582 1.00 0.00 O ATOM 445 CG2 THR A 35 4.445 -4.263 1.680 1.00 0.00 C ATOM 0 H THR A 35 2.651 -0.939 2.524 1.00 0.00 H new ATOM 0 HA THR A 35 2.057 -3.384 1.209 1.00 0.00 H new ATOM 0 HB THR A 35 4.076 -3.043 3.416 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.283 -1.901 1.635 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.525 -4.255 1.828 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.025 -5.169 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.225 -4.240 0.613 1.00 0.00 H new ATOM 453 N SER A 36 1.069 -3.188 4.245 1.00 0.00 N ATOM 454 CA SER A 36 0.225 -3.856 5.221 1.00 0.00 C ATOM 455 C SER A 36 -0.692 -4.859 4.520 1.00 0.00 C ATOM 456 O SER A 36 -0.561 -6.067 4.712 1.00 0.00 O ATOM 457 CB SER A 36 -0.603 -2.845 6.018 1.00 0.00 C ATOM 458 OG SER A 36 -1.576 -2.194 5.204 1.00 0.00 O ATOM 0 H SER A 36 1.245 -2.202 4.438 1.00 0.00 H new ATOM 0 HA SER A 36 0.868 -4.389 5.921 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.102 -3.354 6.843 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.060 -2.100 6.458 1.00 0.00 H new ATOM 0 HG SER A 36 -1.248 -1.306 4.949 1.00 0.00 H new ATOM 463 N MET A 37 -1.603 -4.322 3.720 1.00 0.00 N ATOM 464 CA MET A 37 -2.589 -5.150 3.048 1.00 0.00 C ATOM 465 C MET A 37 -2.177 -5.426 1.600 1.00 0.00 C ATOM 466 O MET A 37 -2.584 -6.428 1.015 1.00 0.00 O ATOM 467 CB MET A 37 -3.947 -4.444 3.066 1.00 0.00 C ATOM 468 CG MET A 37 -4.986 -5.276 3.819 1.00 0.00 C ATOM 469 SD MET A 37 -6.302 -4.221 4.407 1.00 0.00 S ATOM 470 CE MET A 37 -5.625 -3.732 5.985 1.00 0.00 C ATOM 0 H MET A 37 -1.678 -3.324 3.523 1.00 0.00 H new ATOM 0 HA MET A 37 -2.657 -6.102 3.575 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.847 -3.467 3.538 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.285 -4.271 2.044 1.00 0.00 H new ATOM 0 HG2 MET A 37 -5.392 -6.047 3.163 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.516 -5.787 4.659 1.00 0.00 H new ATOM 0 HE1 MET A 37 -6.373 -3.169 6.543 1.00 0.00 H new ATOM 0 HE2 MET A 37 -5.343 -4.620 6.551 1.00 0.00 H new ATOM 0 HE3 MET A 37 -4.745 -3.108 5.826 1.00 0.00 H new ATOM 478 N VAL A 38 -1.375 -4.518 1.063 1.00 0.00 N ATOM 479 CA VAL A 38 -1.125 -4.492 -0.368 1.00 0.00 C ATOM 480 C VAL A 38 -0.037 -5.511 -0.710 1.00 0.00 C ATOM 481 O VAL A 38 0.279 -5.719 -1.880 1.00 0.00 O ATOM 482 CB VAL A 38 -0.776 -3.071 -0.812 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.277 -3.055 -2.259 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.969 -2.130 -0.633 1.00 0.00 C ATOM 0 H VAL A 38 -0.890 -3.795 1.594 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.021 -4.778 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 38 0.032 -2.711 -0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.036 -2.032 -2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.615 -3.676 -2.343 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.054 -3.445 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.693 -1.126 -0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.807 -2.487 -1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.259 -2.106 0.417 1.00 0.00 H new ATOM 494 N GLU A 39 0.509 -6.119 0.333 1.00 0.00 N ATOM 495 CA GLU A 39 1.357 -7.287 0.160 1.00 0.00 C ATOM 496 C GLU A 39 0.587 -8.398 -0.557 1.00 0.00 C ATOM 497 O GLU A 39 1.165 -9.154 -1.336 1.00 0.00 O ATOM 498 CB GLU A 39 1.899 -7.774 1.505 1.00 0.00 C ATOM 499 CG GLU A 39 2.907 -8.910 1.310 1.00 0.00 C ATOM 500 CD GLU A 39 4.015 -8.498 0.339 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.439 -9.308 -0.498 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.437 -7.286 0.475 1.00 0.00 O ATOM 0 H GLU A 39 0.381 -5.825 1.301 1.00 0.00 H new ATOM 0 HA GLU A 39 2.210 -7.006 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.375 -6.946 2.031 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.075 -8.117 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.343 -9.183 2.271 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.395 -9.794 0.930 1.00 0.00 H new ATOM 508 N ARG A 40 -0.704 -8.462 -0.269 1.00 0.00 N ATOM 509 CA ARG A 40 -1.582 -9.388 -0.964 1.00 0.00 C ATOM 510 C ARG A 40 -1.767 -8.953 -2.419 1.00 0.00 C ATOM 511 O ARG A 40 -1.866 -9.792 -3.313 1.00 0.00 O ATOM 512 CB ARG A 40 -2.950 -9.466 -0.284 1.00 0.00 C ATOM 513 CG ARG A 40 -3.913 -10.340 -1.090 1.00 0.00 C ATOM 514 CD ARG A 40 -5.212 -10.582 -0.317 1.00 0.00 C ATOM 515 NE ARG A 40 -4.957 -11.481 0.830 1.00 0.00 N ATOM 516 CZ ARG A 40 -5.878 -11.793 1.767 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.137 -11.315 1.676 1.00 0.00 N ATOM 518 NH2 ARG A 40 -5.529 -12.571 2.774 1.00 0.00 N ATOM 0 H ARG A 40 -1.164 -7.887 0.437 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.117 -10.373 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.838 -9.873 0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.365 -8.464 -0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.136 -9.859 -2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.439 -11.294 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.617 -9.634 0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.960 -11.022 -0.976 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.027 -11.891 0.919 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.399 -10.713 0.895 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.827 -11.556 2.388 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.575 -12.927 2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.213 -12.816 3.490 1.00 0.00 H new ATOM 528 N CYS A 41 -1.809 -7.643 -2.611 1.00 0.00 N ATOM 529 CA CYS A 41 -2.080 -7.088 -3.925 1.00 0.00 C ATOM 530 C CYS A 41 -0.744 -6.744 -4.587 1.00 0.00 C ATOM 531 O CYS A 41 -0.706 -6.009 -5.573 1.00 0.00 O ATOM 532 CB CYS A 41 -3.007 -5.873 -3.846 1.00 0.00 C ATOM 533 SG CYS A 41 -4.604 -6.180 -3.008 1.00 0.00 S ATOM 0 H CYS A 41 -1.660 -6.950 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.606 -7.825 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.487 -5.070 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.206 -5.519 -4.858 1.00 0.00 H new ATOM 537 N GLN A 42 0.320 -7.292 -4.019 1.00 0.00 N ATOM 538 CA GLN A 42 1.657 -7.023 -4.518 1.00 0.00 C ATOM 539 C GLN A 42 1.744 -7.356 -6.009 1.00 0.00 C ATOM 540 O GLN A 42 2.565 -6.790 -6.728 1.00 0.00 O ATOM 541 CB GLN A 42 2.707 -7.800 -3.720 1.00 0.00 C ATOM 542 CG GLN A 42 4.123 -7.407 -4.148 1.00 0.00 C ATOM 543 CD GLN A 42 5.148 -7.817 -3.090 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.475 -7.070 -2.182 1.00 0.00 O ATOM 545 NE2 GLN A 42 5.638 -9.042 -3.257 1.00 0.00 N ATOM 0 H GLN A 42 0.283 -7.922 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 42 1.865 -5.961 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.578 -7.605 -2.655 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.563 -8.870 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.365 -7.883 -5.098 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.172 -6.330 -4.310 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.321 -9.616 -4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.330 -9.408 -2.603 1.00 0.00 H new ATOM 552 N ASN A 43 0.886 -8.274 -6.428 1.00 0.00 N ATOM 553 CA ASN A 43 0.761 -8.592 -7.841 1.00 0.00 C ATOM 554 C ASN A 43 0.725 -7.295 -8.650 1.00 0.00 C ATOM 555 O ASN A 43 1.538 -7.099 -9.552 1.00 0.00 O ATOM 556 CB ASN A 43 -0.532 -9.361 -8.120 1.00 0.00 C ATOM 557 CG ASN A 43 -0.299 -10.870 -8.052 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.619 -11.532 -7.077 1.00 0.00 O ATOM 559 ND2 ASN A 43 0.276 -11.379 -9.139 1.00 0.00 N ATOM 0 H ASN A 43 0.271 -8.808 -5.814 1.00 0.00 H new ATOM 0 HA ASN A 43 1.615 -9.208 -8.125 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.293 -9.074 -7.395 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.913 -9.093 -9.105 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.474 -12.378 -9.191 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.519 -10.770 -9.920 1.00 0.00 H new ATOM 564 N GLN A 44 -0.226 -6.442 -8.299 1.00 0.00 N ATOM 565 CA GLN A 44 -0.534 -5.283 -9.121 1.00 0.00 C ATOM 566 C GLN A 44 0.297 -4.080 -8.673 1.00 0.00 C ATOM 567 O GLN A 44 0.855 -3.363 -9.503 1.00 0.00 O ATOM 568 CB GLN A 44 -2.029 -4.963 -9.078 1.00 0.00 C ATOM 569 CG GLN A 44 -2.369 -3.809 -10.023 1.00 0.00 C ATOM 570 CD GLN A 44 -1.876 -4.099 -11.442 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.485 -4.835 -12.201 1.00 0.00 O ATOM 572 NE2 GLN A 44 -0.740 -3.481 -11.756 1.00 0.00 N ATOM 0 H GLN A 44 -0.794 -6.530 -7.456 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.275 -5.515 -10.154 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.602 -5.847 -9.357 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.320 -4.702 -8.060 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.447 -3.649 -10.034 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.914 -2.889 -9.657 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.282 -2.878 -11.073 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.328 -3.610 -12.680 1.00 0.00 H new ATOM 579 N GLU A 45 0.355 -3.894 -7.362 1.00 0.00 N ATOM 580 CA GLU A 45 1.132 -2.806 -6.794 1.00 0.00 C ATOM 581 C GLU A 45 2.591 -2.902 -7.246 1.00 0.00 C ATOM 582 O GLU A 45 3.260 -1.885 -7.417 1.00 0.00 O ATOM 583 CB GLU A 45 1.032 -2.800 -5.267 1.00 0.00 C ATOM 584 CG GLU A 45 1.741 -1.580 -4.676 1.00 0.00 C ATOM 585 CD GLU A 45 1.006 -0.288 -5.039 1.00 0.00 C ATOM 586 OE1 GLU A 45 1.580 0.587 -5.702 1.00 0.00 O ATOM 587 OE2 GLU A 45 -0.207 -0.212 -4.607 1.00 0.00 O ATOM 0 H GLU A 45 -0.124 -4.479 -6.677 1.00 0.00 H new ATOM 0 HA GLU A 45 0.720 -1.864 -7.157 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.016 -2.796 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.475 -3.712 -4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.798 -1.678 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.765 -1.536 -5.046 1.00 0.00 H new ATOM 593 N PHE A 46 3.040 -4.135 -7.428 1.00 0.00 N ATOM 594 CA PHE A 46 4.409 -4.379 -7.850 1.00 0.00 C ATOM 595 C PHE A 46 5.402 -3.934 -6.774 1.00 0.00 C ATOM 596 O PHE A 46 6.545 -3.599 -7.079 1.00 0.00 O ATOM 597 CB PHE A 46 4.641 -3.550 -9.115 1.00 0.00 C ATOM 598 CG PHE A 46 5.603 -4.196 -10.114 1.00 0.00 C ATOM 599 CD1 PHE A 46 5.384 -5.467 -10.546 1.00 0.00 C ATOM 600 CD2 PHE A 46 6.678 -3.499 -10.570 1.00 0.00 C ATOM 601 CE1 PHE A 46 6.277 -6.066 -11.473 1.00 0.00 C ATOM 602 CE2 PHE A 46 7.571 -4.098 -11.498 1.00 0.00 C ATOM 603 CZ PHE A 46 7.352 -5.369 -11.929 1.00 0.00 C ATOM 0 H PHE A 46 2.480 -4.976 -7.291 1.00 0.00 H new ATOM 0 HA PHE A 46 4.560 -5.444 -8.028 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.683 -3.380 -9.606 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.031 -2.573 -8.830 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.530 -6.021 -10.184 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.853 -2.490 -10.227 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.103 -7.075 -11.816 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.424 -3.544 -11.861 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.032 -5.825 -12.633 1.00 0.00 H new ATOM 612 N GLU A 47 4.928 -3.944 -5.537 1.00 0.00 N ATOM 613 CA GLU A 47 5.768 -3.574 -4.410 1.00 0.00 C ATOM 614 C GLU A 47 6.942 -4.547 -4.281 1.00 0.00 C ATOM 615 O GLU A 47 6.767 -5.757 -4.417 1.00 0.00 O ATOM 616 CB GLU A 47 4.956 -3.518 -3.115 1.00 0.00 C ATOM 617 CG GLU A 47 5.832 -3.083 -1.938 1.00 0.00 C ATOM 618 CD GLU A 47 6.552 -1.769 -2.247 1.00 0.00 C ATOM 619 OE1 GLU A 47 7.779 -1.765 -2.433 1.00 0.00 O ATOM 620 OE2 GLU A 47 5.793 -0.728 -2.291 1.00 0.00 O ATOM 0 H GLU A 47 3.973 -4.203 -5.290 1.00 0.00 H new ATOM 0 HA GLU A 47 6.167 -2.576 -4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.126 -2.822 -3.232 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.524 -4.498 -2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.216 -2.964 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.564 -3.860 -1.718 1.00 0.00 H new ATOM 626 N SER A 48 8.112 -3.983 -4.020 1.00 0.00 N ATOM 627 CA SER A 48 9.297 -4.790 -3.787 1.00 0.00 C ATOM 628 C SER A 48 9.547 -5.710 -4.983 1.00 0.00 C ATOM 629 O SER A 48 10.077 -6.809 -4.826 1.00 0.00 O ATOM 630 CB SER A 48 9.159 -5.612 -2.504 1.00 0.00 C ATOM 631 OG SER A 48 8.366 -6.780 -2.700 1.00 0.00 O ATOM 0 H SER A 48 8.264 -2.976 -3.965 1.00 0.00 H new ATOM 0 HA SER A 48 10.149 -4.121 -3.668 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.149 -5.901 -2.151 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.710 -4.996 -1.725 1.00 0.00 H new ATOM 0 HG SER A 48 7.478 -6.522 -3.023 1.00 0.00 H new ATOM 636 N ALA A 49 9.150 -5.228 -6.153 1.00 0.00 N ATOM 637 CA ALA A 49 9.434 -5.939 -7.388 1.00 0.00 C ATOM 638 C ALA A 49 9.677 -4.925 -8.509 1.00 0.00 C ATOM 639 O ALA A 49 9.441 -5.220 -9.679 1.00 0.00 O ATOM 640 CB ALA A 49 8.281 -6.892 -7.705 1.00 0.00 C ATOM 0 H ALA A 49 8.635 -4.355 -6.271 1.00 0.00 H new ATOM 0 HA ALA A 49 10.336 -6.542 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.494 -7.425 -8.631 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.167 -7.609 -6.892 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.359 -6.322 -7.818 1.00 0.00 H new ATOM 646 N ALA A 50 10.145 -3.752 -8.110 1.00 0.00 N ATOM 647 CA ALA A 50 10.226 -2.628 -9.028 1.00 0.00 C ATOM 648 C ALA A 50 11.468 -2.782 -9.908 1.00 0.00 C ATOM 649 O ALA A 50 11.460 -2.391 -11.074 1.00 0.00 O ATOM 650 CB ALA A 50 10.232 -1.319 -8.234 1.00 0.00 C ATOM 0 H ALA A 50 10.472 -3.555 -7.164 1.00 0.00 H new ATOM 0 HA ALA A 50 9.357 -2.606 -9.686 1.00 0.00 H new ATOM 0 HB1 ALA A 50 10.293 -0.476 -8.922 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.315 -1.244 -7.649 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.092 -1.303 -7.565 1.00 0.00 H new ATOM 656 N GLY A 51 12.507 -3.351 -9.315 1.00 0.00 N ATOM 657 CA GLY A 51 13.741 -3.598 -10.042 1.00 0.00 C ATOM 658 C GLY A 51 14.274 -5.003 -9.756 1.00 0.00 C ATOM 659 O GLY A 51 15.484 -5.217 -9.719 1.00 0.00 O ATOM 0 H GLY A 51 12.520 -3.648 -8.339 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.566 -3.482 -11.112 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.489 -2.857 -9.759 1.00 0.00 H new ATOM 663 N SER A 52 13.343 -5.926 -9.563 1.00 0.00 N ATOM 664 CA SER A 52 13.702 -7.318 -9.349 1.00 0.00 C ATOM 665 C SER A 52 12.473 -8.210 -9.537 1.00 0.00 C ATOM 666 O SER A 52 11.356 -7.812 -9.212 1.00 0.00 O ATOM 667 CB SER A 52 14.298 -7.525 -7.955 1.00 0.00 C ATOM 668 OG SER A 52 15.704 -7.292 -7.937 1.00 0.00 O ATOM 0 H SER A 52 12.341 -5.737 -9.550 1.00 0.00 H new ATOM 0 HA SER A 52 14.459 -7.593 -10.084 1.00 0.00 H new ATOM 0 HB2 SER A 52 13.810 -6.854 -7.248 1.00 0.00 H new ATOM 0 HB3 SER A 52 14.095 -8.542 -7.621 1.00 0.00 H new ATOM 0 HG SER A 52 15.920 -6.546 -8.535 1.00 0.00 H new ATOM 673 N THR A 53 12.722 -9.401 -10.062 1.00 0.00 N ATOM 674 CA THR A 53 11.652 -10.361 -10.278 1.00 0.00 C ATOM 675 C THR A 53 10.509 -9.718 -11.065 1.00 0.00 C ATOM 676 O THR A 53 9.347 -9.821 -10.674 1.00 0.00 O ATOM 677 CB THR A 53 11.222 -10.904 -8.914 1.00 0.00 C ATOM 678 OG1 THR A 53 12.447 -11.259 -8.279 1.00 0.00 O ATOM 679 CG2 THR A 53 10.462 -12.227 -9.024 1.00 0.00 C ATOM 0 H THR A 53 13.648 -9.723 -10.344 1.00 0.00 H new ATOM 0 HA THR A 53 11.990 -11.200 -10.886 1.00 0.00 H new ATOM 0 HB THR A 53 10.596 -10.167 -8.411 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.261 -11.619 -7.387 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.180 -12.569 -8.028 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.565 -12.082 -9.626 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.099 -12.974 -9.497 1.00 0.00 H new ATOM 687 N THR A 54 10.877 -9.068 -12.159 1.00 0.00 N ATOM 688 CA THR A 54 9.914 -8.312 -12.940 1.00 0.00 C ATOM 689 C THR A 54 9.113 -9.245 -13.851 1.00 0.00 C ATOM 690 O THR A 54 9.191 -9.142 -15.074 1.00 0.00 O ATOM 691 CB THR A 54 10.674 -7.224 -13.702 1.00 0.00 C ATOM 692 OG1 THR A 54 11.806 -7.902 -14.239 1.00 0.00 O ATOM 693 CG2 THR A 54 11.278 -6.169 -12.772 1.00 0.00 C ATOM 0 H THR A 54 11.830 -9.049 -12.523 1.00 0.00 H new ATOM 0 HA THR A 54 9.178 -7.827 -12.298 1.00 0.00 H new ATOM 0 HB THR A 54 10.001 -6.740 -14.410 1.00 0.00 H new ATOM 0 HG1 THR A 54 12.353 -7.270 -14.750 1.00 0.00 H new ATOM 0 HG21 THR A 54 11.806 -5.421 -13.364 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.483 -5.687 -12.204 1.00 0.00 H new ATOM 0 HG23 THR A 54 11.976 -6.647 -12.085 1.00 0.00 H new ATOM 701 N LEU A 55 8.362 -10.134 -13.218 1.00 0.00 N ATOM 702 CA LEU A 55 7.661 -11.176 -13.950 1.00 0.00 C ATOM 703 C LEU A 55 6.630 -11.834 -13.029 1.00 0.00 C ATOM 704 O LEU A 55 5.459 -11.952 -13.386 1.00 0.00 O ATOM 705 CB LEU A 55 8.655 -12.163 -14.564 1.00 0.00 C ATOM 706 CG LEU A 55 8.048 -13.395 -15.238 1.00 0.00 C ATOM 707 CD1 LEU A 55 7.163 -12.994 -16.420 1.00 0.00 C ATOM 708 CD2 LEU A 55 9.137 -14.389 -15.648 1.00 0.00 C ATOM 0 H LEU A 55 8.223 -10.155 -12.208 1.00 0.00 H new ATOM 0 HA LEU A 55 7.113 -10.748 -14.790 1.00 0.00 H new ATOM 0 HB2 LEU A 55 9.257 -11.631 -15.300 1.00 0.00 H new ATOM 0 HB3 LEU A 55 9.333 -12.500 -13.780 1.00 0.00 H new ATOM 0 HG LEU A 55 7.408 -13.899 -14.514 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.744 -13.889 -16.881 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.354 -12.354 -16.068 1.00 0.00 H new ATOM 0 HD13 LEU A 55 7.760 -12.453 -17.154 1.00 0.00 H new ATOM 0 HD21 LEU A 55 8.678 -15.255 -16.125 1.00 0.00 H new ATOM 0 HD22 LEU A 55 9.822 -13.910 -16.348 1.00 0.00 H new ATOM 0 HD23 LEU A 55 9.688 -14.711 -14.764 1.00 0.00 H new ATOM 719 N GLY A 56 7.105 -12.245 -11.861 1.00 0.00 N ATOM 720 CA GLY A 56 6.273 -13.000 -10.941 1.00 0.00 C ATOM 721 C GLY A 56 4.932 -12.301 -10.712 1.00 0.00 C ATOM 722 O GLY A 56 3.882 -12.829 -11.074 1.00 0.00 O ATOM 0 H GLY A 56 8.054 -12.069 -11.532 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.102 -14.001 -11.338 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.792 -13.119 -9.990 1.00 0.00 H new ATOM 726 N PRO A 57 5.013 -11.091 -10.097 1.00 0.00 N ATOM 727 CA PRO A 57 3.816 -10.397 -9.649 1.00 0.00 C ATOM 728 C PRO A 57 3.063 -9.785 -10.831 1.00 0.00 C ATOM 729 O PRO A 57 1.838 -9.867 -10.901 1.00 0.00 O ATOM 730 CB PRO A 57 4.312 -9.358 -8.657 1.00 0.00 C ATOM 731 CG PRO A 57 5.798 -9.194 -8.933 1.00 0.00 C ATOM 732 CD PRO A 57 6.239 -10.353 -9.811 1.00 0.00 C ATOM 0 HA PRO A 57 3.094 -11.064 -9.178 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.784 -8.413 -8.785 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.139 -9.683 -7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.991 -8.243 -9.430 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.361 -9.186 -8.000 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.710 -9.998 -10.728 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.969 -10.981 -9.300 1.00 0.00 H new ATOM 737 N GLN A 58 3.827 -9.183 -11.731 1.00 0.00 N ATOM 738 CA GLN A 58 3.267 -8.690 -12.978 1.00 0.00 C ATOM 739 C GLN A 58 4.372 -8.512 -14.021 1.00 0.00 C ATOM 740 O GLN A 58 5.553 -8.667 -13.713 1.00 0.00 O ATOM 741 CB GLN A 58 2.505 -7.382 -12.758 1.00 0.00 C ATOM 742 CG GLN A 58 1.772 -6.955 -14.032 1.00 0.00 C ATOM 743 CD GLN A 58 0.633 -5.984 -13.710 1.00 0.00 C ATOM 744 OE1 GLN A 58 0.774 -4.775 -13.786 1.00 0.00 O ATOM 745 NE2 GLN A 58 -0.499 -6.580 -13.346 1.00 0.00 N ATOM 0 H GLN A 58 4.829 -9.026 -11.621 1.00 0.00 H new ATOM 0 HA GLN A 58 2.556 -9.427 -13.351 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.789 -7.506 -11.946 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.199 -6.599 -12.454 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.474 -6.483 -14.719 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.373 -7.834 -14.538 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -0.549 -7.598 -13.303 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -1.318 -6.019 -13.110 1.00 0.00 H new TER 752 GLN A 58