USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 7 THR OG1 : rot 167:sc= 0.181 USER MOD Set 1.2: A 9 THR OG1 : rot -35:sc= 0.189 USER MOD Single : A 1 MET CE :methyl -130:sc= -0.0703 (180deg=-1.8) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.25 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= 1.19 (180deg=-0.472!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0744 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.0564 K(o=0.056,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 2.21 (180deg=2.1) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00713) USER MOD Single : A 31 GLN : amide:sc=-0.000119 K(o=-0.00012,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0864) USER MOD Single : A 40 GLN : amide:sc= -0.415 X(o=-0.42,f=-0.19) USER MOD Single : A 41 GLN : amide:sc= 0.625 K(o=0.62,f=-5.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 55 THR OG1 : rot -50:sc= 1.16 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -52:sc= 0.274 USER MOD Single : A 60 ASN : amide:sc=-0.00966 X(o=-0.0097,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0682 K(o=-0.068,f=-1) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.678 1.289 -7.265 1.00 9.67 N ATOM 2 CA MET A 1 -12.747 2.260 -6.150 1.00 10.38 C ATOM 3 C MET A 1 -11.556 3.124 -5.912 1.00 9.62 C ATOM 4 O MET A 1 -10.487 2.830 -6.444 1.00 9.62 O ATOM 5 CB MET A 1 -12.987 1.552 -4.806 1.00 13.77 C ATOM 6 CG MET A 1 -11.939 0.585 -4.252 1.00 16.29 C ATOM 7 SD MET A 1 -12.501 -0.191 -2.707 1.00 17.17 S ATOM 8 CE MET A 1 -10.939 -1.058 -2.379 1.00 16.11 C ATOM 0 H1 MET A 1 -13.317 0.492 -7.071 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.965 1.755 -8.149 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.704 0.937 -7.359 1.00 9.67 H new ATOM 0 HA MET A 1 -13.566 2.897 -6.483 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.142 2.327 -4.055 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.923 1.000 -4.893 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.727 -0.187 -4.992 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.006 1.120 -4.074 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.143 -2.108 -2.167 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.291 -0.983 -3.252 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.444 -0.604 -1.520 1.00 16.11 H new ATOM 20 N GLN A 2 -11.759 4.211 -5.147 1.00 9.27 N ATOM 21 CA GLN A 2 -10.606 4.943 -4.723 1.00 9.07 C ATOM 22 C GLN A 2 -10.173 4.616 -3.335 1.00 8.72 C ATOM 23 O GLN A 2 -11.065 4.591 -2.488 1.00 8.22 O ATOM 24 CB GLN A 2 -10.842 6.463 -4.697 1.00 14.46 C ATOM 25 CG GLN A 2 -11.027 6.914 -6.147 1.00 17.01 C ATOM 26 CD GLN A 2 -11.281 8.410 -6.267 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.521 9.027 -7.011 1.00 21.89 O ATOM 28 NE2 GLN A 2 -12.263 9.007 -5.540 1.00 19.49 N ATOM 0 H GLN A 2 -12.663 4.568 -4.837 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.853 4.654 -5.456 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.723 6.706 -4.103 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.997 6.976 -4.239 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.138 6.653 -6.721 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.862 6.371 -6.589 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.865 8.445 -4.938 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.397 10.017 -5.597 1.00 19.49 H new ATOM 37 N ILE A 3 -8.870 4.402 -3.081 1.00 5.87 N ATOM 38 CA ILE A 3 -8.392 4.252 -1.741 1.00 5.07 C ATOM 39 C ILE A 3 -7.217 5.156 -1.589 1.00 4.01 C ATOM 40 O ILE A 3 -6.528 5.594 -2.509 1.00 4.61 O ATOM 41 CB ILE A 3 -7.877 2.872 -1.458 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.819 2.387 -2.463 1.00 4.72 C ATOM 43 CG2 ILE A 3 -9.084 1.921 -1.382 1.00 5.58 C ATOM 44 CD1 ILE A 3 -6.023 1.216 -1.887 1.00 10.83 C ATOM 0 H ILE A 3 -8.150 4.333 -3.800 1.00 5.87 H new ATOM 0 HA ILE A 3 -9.222 4.469 -1.069 1.00 5.07 H new ATOM 0 HB ILE A 3 -7.348 2.888 -0.505 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -7.304 2.082 -3.390 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -6.143 3.206 -2.711 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.737 0.908 -1.177 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.752 2.244 -0.584 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.619 1.936 -2.332 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.280 0.888 -2.614 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.521 1.532 -0.973 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.700 0.391 -1.663 1.00 10.83 H new ATOM 56 N PHE A 4 -6.906 5.578 -0.351 1.00 4.55 N ATOM 57 CA PHE A 4 -6.084 6.717 -0.084 1.00 4.68 C ATOM 58 C PHE A 4 -4.894 6.242 0.677 1.00 5.30 C ATOM 59 O PHE A 4 -4.957 6.042 1.889 1.00 5.58 O ATOM 60 CB PHE A 4 -6.891 7.671 0.813 1.00 4.83 C ATOM 61 CG PHE A 4 -8.180 8.147 0.238 1.00 7.97 C ATOM 62 CD1 PHE A 4 -8.392 8.792 -0.958 1.00 6.69 C ATOM 63 CD2 PHE A 4 -9.233 7.968 1.104 1.00 8.34 C ATOM 64 CE1 PHE A 4 -9.624 9.294 -1.307 1.00 9.10 C ATOM 65 CE2 PHE A 4 -10.489 8.430 0.786 1.00 10.61 C ATOM 66 CZ PHE A 4 -10.647 9.084 -0.412 1.00 8.90 C ATOM 0 H PHE A 4 -7.238 5.111 0.493 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.779 7.218 -1.003 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -7.097 7.168 1.758 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -6.272 8.538 1.042 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -7.566 8.908 -1.644 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -9.072 7.460 2.043 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -9.780 9.825 -2.235 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -11.323 8.284 1.456 1.00 10.61 H new ATOM 0 HZ PHE A 4 -11.630 9.454 -0.665 1.00 8.90 H new ATOM 76 N VAL A 5 -3.826 6.227 -0.141 1.00 4.44 N ATOM 77 CA VAL A 5 -2.523 5.870 0.329 1.00 3.87 C ATOM 78 C VAL A 5 -1.891 7.098 0.889 1.00 4.93 C ATOM 79 O VAL A 5 -1.468 7.999 0.166 1.00 6.84 O ATOM 80 CB VAL A 5 -1.646 5.218 -0.698 1.00 2.99 C ATOM 81 CG1 VAL A 5 -0.295 4.791 -0.099 1.00 5.28 C ATOM 82 CG2 VAL A 5 -2.347 3.927 -1.150 1.00 9.13 C ATOM 0 H VAL A 5 -3.866 6.463 -1.132 1.00 4.44 H new ATOM 0 HA VAL A 5 -2.641 5.103 1.095 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.477 5.927 -1.508 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.314 4.322 -0.872 1.00 5.28 H new ATOM 0 HG12 VAL A 5 0.224 5.667 0.290 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.464 4.080 0.710 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.736 3.424 -1.900 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.484 3.268 -0.293 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -3.319 4.172 -1.579 1.00 9.13 H new ATOM 92 N LYS A 6 -1.946 7.174 2.230 1.00 6.04 N ATOM 93 CA LYS A 6 -1.456 8.279 2.994 1.00 6.12 C ATOM 94 C LYS A 6 -0.042 8.034 3.394 1.00 6.57 C ATOM 95 O LYS A 6 0.283 7.056 4.065 1.00 5.76 O ATOM 96 CB LYS A 6 -2.411 8.561 4.167 1.00 7.45 C ATOM 97 CG LYS A 6 -3.724 9.170 3.670 1.00 11.12 C ATOM 98 CD LYS A 6 -4.652 9.569 4.819 1.00 14.54 C ATOM 99 CE LYS A 6 -5.957 10.176 4.302 1.00 18.84 C ATOM 100 NZ LYS A 6 -6.637 10.804 5.457 1.00 20.55 N ATOM 0 H LYS A 6 -2.349 6.435 2.806 1.00 6.04 H new ATOM 0 HA LYS A 6 -1.439 9.189 2.395 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.616 7.635 4.705 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.935 9.241 4.873 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.507 10.047 3.060 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -4.234 8.453 3.027 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -4.874 8.694 5.429 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -4.146 10.287 5.464 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -5.757 10.915 3.526 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -6.588 9.408 3.856 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -7.533 11.230 5.143 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -6.831 10.082 6.180 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -6.026 11.542 5.860 1.00 20.55 H new ATOM 114 N THR A 7 0.824 8.959 2.941 1.00 7.41 N ATOM 115 CA THR A 7 2.239 8.981 3.143 1.00 7.48 C ATOM 116 C THR A 7 2.642 9.371 4.524 1.00 8.75 C ATOM 117 O THR A 7 1.765 9.529 5.371 1.00 8.58 O ATOM 118 CB THR A 7 2.923 9.812 2.098 1.00 9.61 C ATOM 119 OG1 THR A 7 3.072 11.201 2.355 1.00 11.78 O ATOM 120 CG2 THR A 7 2.376 9.597 0.677 1.00 9.17 C ATOM 0 H THR A 7 0.506 9.755 2.389 1.00 7.41 H new ATOM 0 HA THR A 7 2.578 7.951 3.029 1.00 7.48 H new ATOM 0 HB THR A 7 3.932 9.406 2.164 1.00 9.61 H new ATOM 0 HG1 THR A 7 3.705 11.586 1.713 1.00 11.78 H new ATOM 0 HG21 THR A 7 2.920 10.232 -0.022 1.00 9.17 H new ATOM 0 HG22 THR A 7 2.502 8.552 0.393 1.00 9.17 H new ATOM 0 HG23 THR A 7 1.317 9.854 0.652 1.00 9.17 H new ATOM 128 N LEU A 8 3.945 9.547 4.808 1.00 9.84 N ATOM 129 CA LEU A 8 4.458 9.972 6.073 1.00 14.15 C ATOM 130 C LEU A 8 4.354 11.424 6.390 1.00 17.37 C ATOM 131 O LEU A 8 4.106 11.784 7.539 1.00 17.01 O ATOM 132 CB LEU A 8 5.936 9.548 6.128 1.00 16.63 C ATOM 133 CG LEU A 8 6.821 10.090 7.263 1.00 18.88 C ATOM 134 CD1 LEU A 8 6.498 9.356 8.575 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.297 9.798 6.943 1.00 19.31 C ATOM 0 H LEU A 8 4.679 9.384 4.118 1.00 9.84 H new ATOM 0 HA LEU A 8 3.829 9.497 6.826 1.00 14.15 H new ATOM 0 HB2 LEU A 8 5.965 8.460 6.178 1.00 16.63 H new ATOM 0 HB3 LEU A 8 6.397 9.836 5.183 1.00 16.63 H new ATOM 0 HG LEU A 8 6.638 11.160 7.360 1.00 18.88 H new ATOM 0 HD11 LEU A 8 7.129 9.745 9.374 1.00 18.59 H new ATOM 0 HD12 LEU A 8 5.450 9.512 8.831 1.00 18.59 H new ATOM 0 HD13 LEU A 8 6.686 8.290 8.451 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.926 10.181 7.746 1.00 19.31 H new ATOM 0 HD22 LEU A 8 8.443 8.722 6.850 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.569 10.284 6.006 1.00 19.31 H new ATOM 147 N THR A 9 4.439 12.294 5.367 1.00 18.33 N ATOM 148 CA THR A 9 4.188 13.702 5.397 1.00 19.24 C ATOM 149 C THR A 9 2.755 14.074 5.564 1.00 19.48 C ATOM 150 O THR A 9 2.514 15.164 6.079 1.00 23.14 O ATOM 151 CB THR A 9 4.730 14.366 4.166 1.00 18.97 C ATOM 152 OG1 THR A 9 4.077 14.099 2.934 1.00 20.24 O ATOM 153 CG2 THR A 9 6.218 13.989 4.061 1.00 19.70 C ATOM 0 H THR A 9 4.708 11.981 4.434 1.00 18.33 H new ATOM 0 HA THR A 9 4.707 14.058 6.287 1.00 19.24 H new ATOM 0 HB THR A 9 4.552 15.432 4.306 1.00 18.97 H new ATOM 0 HG1 THR A 9 3.766 13.170 2.923 1.00 20.24 H new ATOM 0 HG21 THR A 9 6.650 14.454 3.175 1.00 19.70 H new ATOM 0 HG22 THR A 9 6.746 14.339 4.948 1.00 19.70 H new ATOM 0 HG23 THR A 9 6.314 12.906 3.985 1.00 19.70 H new ATOM 161 N GLY A 10 1.808 13.262 5.061 1.00 19.43 N ATOM 162 CA GLY A 10 0.409 13.536 5.176 1.00 18.74 C ATOM 163 C GLY A 10 -0.251 13.932 3.900 1.00 17.62 C ATOM 164 O GLY A 10 -1.331 14.517 3.971 1.00 19.74 O ATOM 0 H GLY A 10 2.019 12.397 4.564 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -0.090 12.650 5.569 1.00 18.74 H new ATOM 0 HA3 GLY A 10 0.267 14.333 5.906 1.00 18.74 H new ATOM 168 N LYS A 11 0.369 13.602 2.754 1.00 13.56 N ATOM 169 CA LYS A 11 -0.215 13.706 1.452 1.00 11.91 C ATOM 170 C LYS A 11 -0.940 12.461 1.071 1.00 10.18 C ATOM 171 O LYS A 11 -0.581 11.374 1.521 1.00 9.10 O ATOM 172 CB LYS A 11 0.693 14.253 0.339 1.00 13.43 C ATOM 173 CG LYS A 11 1.779 13.255 -0.069 1.00 16.69 C ATOM 174 CD LYS A 11 2.654 13.611 -1.272 1.00 17.92 C ATOM 175 CE LYS A 11 3.542 12.488 -1.812 1.00 20.81 C ATOM 176 NZ LYS A 11 4.070 12.692 -3.180 1.00 21.93 N ATOM 0 H LYS A 11 1.324 13.245 2.734 1.00 13.56 H new ATOM 0 HA LYS A 11 -0.953 14.502 1.553 1.00 11.91 H new ATOM 0 HB2 LYS A 11 0.086 14.502 -0.532 1.00 13.43 H new ATOM 0 HB3 LYS A 11 1.161 15.178 0.677 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.434 13.102 0.789 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.296 12.300 -0.276 1.00 16.69 H new ATOM 0 HD2 LYS A 11 2.006 13.954 -2.078 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.292 14.451 -0.996 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.384 12.357 -1.133 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.972 11.559 -1.797 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.917 11.831 -3.743 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.576 13.491 -3.627 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.088 12.897 -3.132 1.00 21.93 H new ATOM 190 N THR A 12 -2.083 12.549 0.367 1.00 9.63 N ATOM 191 CA THR A 12 -2.816 11.403 -0.073 1.00 9.85 C ATOM 192 C THR A 12 -2.467 11.131 -1.496 1.00 11.66 C ATOM 193 O THR A 12 -2.544 11.977 -2.385 1.00 12.33 O ATOM 194 CB THR A 12 -4.294 11.660 -0.090 1.00 10.85 C ATOM 195 OG1 THR A 12 -4.690 11.823 1.264 1.00 10.91 O ATOM 196 CG2 THR A 12 -5.069 10.434 -0.602 1.00 9.63 C ATOM 0 H THR A 12 -2.507 13.437 0.098 1.00 9.63 H new ATOM 0 HA THR A 12 -2.570 10.587 0.607 1.00 9.85 H new ATOM 0 HB THR A 12 -4.498 12.521 -0.727 1.00 10.85 H new ATOM 0 HG1 THR A 12 -5.654 11.996 1.304 1.00 10.91 H new ATOM 0 HG21 THR A 12 -6.137 10.653 -0.602 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.747 10.197 -1.616 1.00 9.63 H new ATOM 0 HG23 THR A 12 -4.873 9.582 0.049 1.00 9.63 H new ATOM 204 N ILE A 13 -2.131 9.871 -1.823 1.00 10.42 N ATOM 205 CA ILE A 13 -1.926 9.347 -3.138 1.00 11.84 C ATOM 206 C ILE A 13 -3.167 8.535 -3.282 1.00 10.55 C ATOM 207 O ILE A 13 -3.365 7.481 -2.680 1.00 11.92 O ATOM 208 CB ILE A 13 -0.730 8.443 -3.139 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.520 9.227 -2.704 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.538 7.957 -4.585 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.751 8.330 -2.583 1.00 16.46 C ATOM 0 H ILE A 13 -1.991 9.160 -1.106 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.757 10.089 -3.918 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.876 7.610 -2.452 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.719 10.019 -3.426 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.329 9.710 -1.746 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.325 7.293 -4.634 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.429 7.419 -4.909 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.374 8.814 -5.238 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.608 8.928 -2.274 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.564 7.553 -1.841 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.961 7.868 -3.548 1.00 16.46 H new ATOM 223 N THR A 14 -4.123 9.054 -4.074 1.00 9.39 N ATOM 224 CA THR A 14 -5.280 8.268 -4.369 1.00 9.63 C ATOM 225 C THR A 14 -4.973 7.177 -5.337 1.00 11.20 C ATOM 226 O THR A 14 -4.551 7.398 -6.471 1.00 11.63 O ATOM 227 CB THR A 14 -6.359 9.136 -4.945 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.626 10.282 -4.149 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.698 8.380 -4.950 1.00 11.66 C ATOM 0 H THR A 14 -4.100 9.982 -4.496 1.00 9.39 H new ATOM 0 HA THR A 14 -5.615 7.819 -3.434 1.00 9.63 H new ATOM 0 HB THR A 14 -6.002 9.414 -5.937 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.334 10.814 -4.569 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.475 9.019 -5.370 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.604 7.478 -5.554 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.965 8.107 -3.929 1.00 11.66 H new ATOM 237 N LEU A 15 -5.138 5.876 -5.036 1.00 8.29 N ATOM 238 CA LEU A 15 -5.031 4.851 -6.028 1.00 9.03 C ATOM 239 C LEU A 15 -6.341 4.356 -6.536 1.00 8.59 C ATOM 240 O LEU A 15 -7.160 4.019 -5.682 1.00 7.79 O ATOM 241 CB LEU A 15 -4.266 3.683 -5.382 1.00 11.08 C ATOM 242 CG LEU A 15 -2.869 3.987 -4.816 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.371 2.608 -4.350 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.826 4.476 -5.835 1.00 15.88 C ATOM 0 H LEU A 15 -5.347 5.532 -4.099 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.519 5.271 -6.894 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.879 3.284 -4.574 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.165 2.893 -6.126 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.964 4.779 -4.073 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.372 2.707 -3.924 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.050 2.212 -3.595 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.337 1.927 -5.200 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.879 4.659 -5.327 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.684 3.716 -6.604 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.174 5.399 -6.298 1.00 15.88 H new ATOM 256 N GLU A 16 -6.550 4.369 -7.865 1.00 11.04 N ATOM 257 CA GLU A 16 -7.735 3.810 -8.438 1.00 11.50 C ATOM 258 C GLU A 16 -7.696 2.324 -8.543 1.00 10.13 C ATOM 259 O GLU A 16 -7.135 1.821 -9.515 1.00 9.83 O ATOM 260 CB GLU A 16 -8.048 4.577 -9.733 1.00 17.22 C ATOM 261 CG GLU A 16 -8.329 6.061 -9.489 1.00 23.33 C ATOM 262 CD GLU A 16 -8.766 6.802 -10.744 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.001 6.882 -11.742 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.931 7.266 -10.873 1.00 28.86 O ATOM 0 H GLU A 16 -5.899 4.766 -8.542 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.585 3.950 -7.770 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.208 4.479 -10.420 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.912 4.123 -10.219 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.105 6.157 -8.729 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.431 6.533 -9.090 1.00 23.33 H new ATOM 271 N VAL A 17 -8.191 1.530 -7.577 1.00 8.99 N ATOM 272 CA VAL A 17 -8.086 0.104 -7.612 1.00 8.85 C ATOM 273 C VAL A 17 -9.391 -0.543 -7.301 1.00 8.04 C ATOM 274 O VAL A 17 -10.324 0.063 -6.777 1.00 8.99 O ATOM 275 CB VAL A 17 -6.876 -0.375 -6.866 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.560 -0.011 -7.574 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.948 0.320 -5.495 1.00 10.54 C ATOM 0 H VAL A 17 -8.675 1.887 -6.753 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.887 -0.235 -8.629 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.878 -1.463 -6.794 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.718 -0.382 -6.990 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.542 -0.465 -8.565 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.486 1.072 -7.670 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.093 0.019 -4.889 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.932 1.401 -5.634 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.870 0.033 -4.990 1.00 10.54 H new ATOM 287 N GLU A 18 -9.597 -1.847 -7.562 1.00 7.29 N ATOM 288 CA GLU A 18 -10.775 -2.566 -7.190 1.00 7.08 C ATOM 289 C GLU A 18 -10.529 -3.296 -5.915 1.00 6.45 C ATOM 290 O GLU A 18 -9.340 -3.439 -5.632 1.00 5.28 O ATOM 291 CB GLU A 18 -11.147 -3.500 -8.354 1.00 10.28 C ATOM 292 CG GLU A 18 -11.678 -2.775 -9.593 1.00 12.65 C ATOM 293 CD GLU A 18 -11.544 -3.657 -10.826 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.370 -4.594 -10.999 1.00 18.17 O ATOM 295 OE2 GLU A 18 -10.606 -3.328 -11.600 1.00 14.33 O ATOM 0 H GLU A 18 -8.914 -2.424 -8.053 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.616 -1.897 -7.009 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.268 -4.080 -8.635 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.901 -4.209 -8.010 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.724 -2.505 -9.444 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.127 -1.846 -9.742 1.00 12.65 H new ATOM 302 N PRO A 19 -11.440 -3.824 -5.153 1.00 7.24 N ATOM 303 CA PRO A 19 -11.114 -4.771 -4.127 1.00 7.07 C ATOM 304 C PRO A 19 -10.445 -6.050 -4.494 1.00 6.65 C ATOM 305 O PRO A 19 -9.914 -6.689 -3.587 1.00 6.37 O ATOM 306 CB PRO A 19 -12.415 -5.053 -3.377 1.00 7.61 C ATOM 307 CG PRO A 19 -13.275 -3.804 -3.623 1.00 8.16 C ATOM 308 CD PRO A 19 -12.832 -3.415 -5.043 1.00 7.49 C ATOM 0 HA PRO A 19 -10.329 -4.294 -3.540 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.903 -5.952 -3.752 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.235 -5.209 -2.313 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.342 -4.021 -3.569 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.073 -3.016 -2.898 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.446 -3.913 -5.794 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.938 -2.342 -5.205 1.00 7.49 H new ATOM 316 N SER A 20 -10.567 -6.541 -5.741 1.00 6.80 N ATOM 317 CA SER A 20 -9.922 -7.686 -6.304 1.00 6.28 C ATOM 318 C SER A 20 -8.440 -7.542 -6.367 1.00 8.45 C ATOM 319 O SER A 20 -7.706 -8.521 -6.494 1.00 7.26 O ATOM 320 CB SER A 20 -10.502 -8.035 -7.685 1.00 8.57 C ATOM 321 OG SER A 20 -10.802 -6.840 -8.391 1.00 11.13 O ATOM 0 H SER A 20 -11.179 -6.089 -6.420 1.00 6.80 H new ATOM 0 HA SER A 20 -10.128 -8.516 -5.628 1.00 6.28 H new ATOM 0 HB2 SER A 20 -9.788 -8.634 -8.250 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.403 -8.638 -7.571 1.00 8.57 H new ATOM 0 HG SER A 20 -11.170 -7.064 -9.271 1.00 11.13 H new ATOM 327 N ASP A 21 -7.878 -6.320 -6.359 1.00 7.50 N ATOM 328 CA ASP A 21 -6.493 -6.036 -6.572 1.00 7.70 C ATOM 329 C ASP A 21 -5.717 -6.402 -5.353 1.00 7.08 C ATOM 330 O ASP A 21 -6.191 -6.458 -4.220 1.00 8.11 O ATOM 331 CB ASP A 21 -6.283 -4.551 -6.912 1.00 11.00 C ATOM 332 CG ASP A 21 -6.507 -4.462 -8.415 1.00 15.32 C ATOM 333 OD1 ASP A 21 -5.796 -5.216 -9.132 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.387 -3.678 -8.858 1.00 14.36 O ATOM 0 H ASP A 21 -8.427 -5.477 -6.193 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.140 -6.627 -7.417 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.985 -3.918 -6.369 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.280 -4.221 -6.641 1.00 11.00 H new ATOM 339 N THR A 22 -4.464 -6.811 -5.621 1.00 5.37 N ATOM 340 CA THR A 22 -3.543 -7.192 -4.596 1.00 6.01 C ATOM 341 C THR A 22 -2.825 -5.984 -4.101 1.00 8.01 C ATOM 342 O THR A 22 -2.925 -4.863 -4.597 1.00 8.11 O ATOM 343 CB THR A 22 -2.481 -8.158 -5.030 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.892 -7.868 -6.289 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.139 -9.544 -5.136 1.00 9.65 C ATOM 0 H THR A 22 -4.084 -6.878 -6.565 1.00 5.37 H new ATOM 0 HA THR A 22 -4.157 -7.679 -3.838 1.00 6.01 H new ATOM 0 HB THR A 22 -1.682 -8.099 -4.291 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.211 -8.542 -6.495 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.396 -10.277 -5.450 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.543 -9.830 -4.165 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.946 -9.509 -5.868 1.00 9.65 H new ATOM 353 N ILE A 23 -2.041 -6.129 -3.017 1.00 8.32 N ATOM 354 CA ILE A 23 -1.225 -5.100 -2.451 1.00 9.92 C ATOM 355 C ILE A 23 -0.020 -4.966 -3.318 1.00 10.01 C ATOM 356 O ILE A 23 0.539 -3.877 -3.444 1.00 8.71 O ATOM 357 CB ILE A 23 -0.977 -5.468 -1.018 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.268 -5.467 -0.182 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.213 -4.716 -0.398 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.903 -4.079 -0.117 1.00 12.30 C ATOM 0 H ILE A 23 -1.973 -7.011 -2.509 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.681 -4.110 -2.426 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.650 -6.508 -1.006 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.980 -6.172 -0.612 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.047 -5.813 0.828 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.339 -5.027 0.639 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.120 -4.944 -0.958 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.024 -3.643 -0.435 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.812 -4.123 0.483 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.202 -3.379 0.337 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.149 -3.744 -1.125 1.00 12.30 H new ATOM 372 N GLU A 24 0.355 -6.001 -4.089 1.00 9.54 N ATOM 373 CA GLU A 24 1.372 -5.951 -5.093 1.00 11.81 C ATOM 374 C GLU A 24 1.096 -4.863 -6.073 1.00 11.14 C ATOM 375 O GLU A 24 2.008 -4.067 -6.296 1.00 10.62 O ATOM 376 CB GLU A 24 1.574 -7.265 -5.866 1.00 19.24 C ATOM 377 CG GLU A 24 2.845 -7.411 -6.704 1.00 27.76 C ATOM 378 CD GLU A 24 3.025 -8.846 -7.177 1.00 32.92 C ATOM 379 OE1 GLU A 24 3.648 -9.663 -6.447 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.555 -9.283 -8.262 1.00 36.51 O ATOM 0 H GLU A 24 -0.074 -6.923 -4.008 1.00 9.54 H new ATOM 0 HA GLU A 24 2.293 -5.759 -4.542 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.551 -8.084 -5.147 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.719 -7.399 -6.528 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.796 -6.744 -7.565 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.710 -7.107 -6.115 1.00 27.76 H new ATOM 387 N ASN A 25 -0.128 -4.703 -6.607 1.00 9.43 N ATOM 388 CA ASN A 25 -0.558 -3.725 -7.558 1.00 10.96 C ATOM 389 C ASN A 25 -0.653 -2.327 -7.052 1.00 9.68 C ATOM 390 O ASN A 25 -0.512 -1.331 -7.761 1.00 9.33 O ATOM 391 CB ASN A 25 -1.818 -4.101 -8.356 1.00 16.78 C ATOM 392 CG ASN A 25 -1.673 -5.354 -9.207 1.00 22.31 C ATOM 393 OD1 ASN A 25 -0.552 -5.799 -9.447 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.697 -5.865 -9.942 1.00 24.70 N ATOM 0 H ASN A 25 -0.893 -5.324 -6.344 1.00 9.43 H new ATOM 0 HA ASN A 25 0.279 -3.740 -8.256 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.645 -4.243 -7.660 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.086 -3.266 -9.003 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.512 -6.578 -10.647 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.650 -5.535 -9.788 1.00 24.70 H new ATOM 401 N VAL A 26 -0.768 -2.273 -5.714 1.00 6.52 N ATOM 402 CA VAL A 26 -0.750 -1.027 -5.011 1.00 5.53 C ATOM 403 C VAL A 26 0.679 -0.660 -4.806 1.00 4.42 C ATOM 404 O VAL A 26 1.100 0.437 -5.170 1.00 3.40 O ATOM 405 CB VAL A 26 -1.491 -1.169 -3.715 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.041 -0.040 -2.772 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.995 -1.155 -4.037 1.00 8.12 C ATOM 0 H VAL A 26 -0.874 -3.093 -5.117 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.248 -0.236 -5.572 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.277 -2.106 -3.200 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.570 -0.126 -1.823 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.032 -0.117 -2.598 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.266 0.925 -3.226 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.566 -1.257 -3.114 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.254 -0.214 -4.522 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.232 -1.984 -4.703 1.00 8.12 H new ATOM 417 N LYS A 27 1.526 -1.482 -4.162 1.00 2.64 N ATOM 418 CA LYS A 27 2.945 -1.315 -4.100 1.00 4.14 C ATOM 419 C LYS A 27 3.643 -0.976 -5.372 1.00 5.58 C ATOM 420 O LYS A 27 4.565 -0.162 -5.361 1.00 4.11 O ATOM 421 CB LYS A 27 3.610 -2.527 -3.425 1.00 3.97 C ATOM 422 CG LYS A 27 3.446 -2.637 -1.908 1.00 7.45 C ATOM 423 CD LYS A 27 4.455 -3.651 -1.366 1.00 9.02 C ATOM 424 CE LYS A 27 4.594 -3.701 0.157 1.00 12.90 C ATOM 425 NZ LYS A 27 5.746 -4.527 0.585 1.00 15.47 N ATOM 0 H LYS A 27 1.203 -2.308 -3.657 1.00 2.64 H new ATOM 0 HA LYS A 27 3.066 -0.418 -3.493 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.208 -3.433 -3.878 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.676 -2.502 -3.652 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.603 -1.664 -1.442 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.431 -2.948 -1.661 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.171 -4.642 -1.719 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.432 -3.428 -1.794 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.711 -2.688 0.543 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.679 -4.104 0.591 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.705 -4.673 1.614 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.711 -5.448 0.103 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.632 -4.041 0.339 1.00 15.47 H new ATOM 439 N ALA A 28 3.208 -1.603 -6.479 1.00 6.61 N ATOM 440 CA ALA A 28 3.724 -1.223 -7.758 1.00 7.74 C ATOM 441 C ALA A 28 3.572 0.183 -8.228 1.00 9.17 C ATOM 442 O ALA A 28 4.494 0.788 -8.772 1.00 11.45 O ATOM 443 CB ALA A 28 2.884 -2.047 -8.748 1.00 7.68 C ATOM 0 H ALA A 28 2.517 -2.354 -6.492 1.00 6.61 H new ATOM 0 HA ALA A 28 4.801 -1.375 -7.688 1.00 7.74 H new ATOM 0 HB1 ALA A 28 3.203 -1.827 -9.767 1.00 7.68 H new ATOM 0 HB2 ALA A 28 3.022 -3.109 -8.546 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.831 -1.789 -8.634 1.00 7.68 H new ATOM 449 N LYS A 29 2.371 0.761 -8.047 1.00 8.96 N ATOM 450 CA LYS A 29 2.174 2.164 -8.245 1.00 7.90 C ATOM 451 C LYS A 29 2.950 3.068 -7.350 1.00 6.92 C ATOM 452 O LYS A 29 3.431 4.133 -7.735 1.00 6.87 O ATOM 453 CB LYS A 29 0.665 2.364 -8.026 1.00 10.28 C ATOM 454 CG LYS A 29 -0.270 1.751 -9.070 1.00 14.94 C ATOM 455 CD LYS A 29 -1.772 1.763 -8.775 1.00 19.69 C ATOM 456 CE LYS A 29 -2.574 0.862 -9.715 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.478 1.335 -11.114 1.00 24.98 N ATOM 0 H LYS A 29 1.533 0.254 -7.762 1.00 8.96 H new ATOM 0 HA LYS A 29 2.537 2.438 -9.236 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.405 1.950 -7.052 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.467 3.435 -7.980 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.109 2.274 -10.013 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.033 0.715 -9.225 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.937 1.443 -7.746 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.144 2.784 -8.855 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.204 -0.161 -9.647 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.619 0.845 -9.404 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.045 0.717 -11.729 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -2.837 2.309 -11.177 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -1.485 1.312 -11.421 1.00 24.98 H new ATOM 471 N ILE A 30 3.140 2.666 -6.081 1.00 4.57 N ATOM 472 CA ILE A 30 3.848 3.439 -5.109 1.00 5.58 C ATOM 473 C ILE A 30 5.286 3.448 -5.500 1.00 7.26 C ATOM 474 O ILE A 30 5.989 4.453 -5.419 1.00 9.46 O ATOM 475 CB ILE A 30 3.584 2.964 -3.710 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.087 3.029 -3.366 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.533 3.687 -2.739 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.546 4.458 -3.339 1.00 2.00 C ATOM 0 H ILE A 30 2.791 1.778 -5.721 1.00 4.57 H new ATOM 0 HA ILE A 30 3.492 4.469 -5.097 1.00 5.58 H new ATOM 0 HB ILE A 30 3.815 1.903 -3.611 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.526 2.447 -4.097 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.922 2.565 -2.394 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.343 3.344 -1.722 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.566 3.468 -3.009 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.363 4.762 -2.797 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.485 4.441 -3.091 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.085 5.037 -2.589 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.682 4.917 -4.318 1.00 2.00 H new ATOM 490 N GLN A 31 5.779 2.372 -6.138 1.00 7.06 N ATOM 491 CA GLN A 31 7.075 2.364 -6.743 1.00 8.67 C ATOM 492 C GLN A 31 7.147 3.182 -7.986 1.00 10.90 C ATOM 493 O GLN A 31 8.072 3.991 -8.037 1.00 9.63 O ATOM 494 CB GLN A 31 7.535 0.920 -7.006 1.00 9.12 C ATOM 495 CG GLN A 31 8.832 0.794 -7.807 1.00 10.76 C ATOM 496 CD GLN A 31 9.130 -0.656 -8.160 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.243 -1.508 -8.159 1.00 14.48 O ATOM 498 NE2 GLN A 31 10.361 -0.946 -8.660 1.00 14.76 N ATOM 0 H GLN A 31 5.270 1.493 -6.236 1.00 7.06 H new ATOM 0 HA GLN A 31 7.756 2.832 -6.033 1.00 8.67 H new ATOM 0 HB2 GLN A 31 7.666 0.416 -6.049 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.743 0.393 -7.539 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.756 1.384 -8.720 1.00 10.76 H new ATOM 0 HG3 GLN A 31 9.659 1.207 -7.229 1.00 10.76 H new ATOM 0 HE21 GLN A 31 11.093 -0.235 -8.658 1.00 14.76 H new ATOM 0 HE22 GLN A 31 10.553 -1.874 -9.037 1.00 14.76 H new ATOM 507 N ASP A 32 6.175 3.104 -8.912 1.00 10.93 N ATOM 508 CA ASP A 32 6.055 3.844 -10.130 1.00 14.01 C ATOM 509 C ASP A 32 6.102 5.324 -9.963 1.00 14.04 C ATOM 510 O ASP A 32 6.894 6.070 -10.537 1.00 13.39 O ATOM 511 CB ASP A 32 4.765 3.324 -10.788 1.00 18.01 C ATOM 512 CG ASP A 32 4.811 3.577 -12.288 1.00 24.33 C ATOM 513 OD1 ASP A 32 5.828 3.449 -13.021 1.00 26.29 O ATOM 514 OD2 ASP A 32 3.738 4.042 -12.756 1.00 25.17 O ATOM 0 H ASP A 32 5.396 2.457 -8.793 1.00 10.93 H new ATOM 0 HA ASP A 32 6.920 3.679 -10.772 1.00 14.01 H new ATOM 0 HB2 ASP A 32 4.651 2.258 -10.593 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.898 3.821 -10.353 1.00 18.01 H new ATOM 519 N LYS A 33 5.349 5.806 -8.958 1.00 14.22 N ATOM 520 CA LYS A 33 5.215 7.195 -8.647 1.00 14.00 C ATOM 521 C LYS A 33 6.203 7.692 -7.649 1.00 12.37 C ATOM 522 O LYS A 33 6.860 8.710 -7.861 1.00 12.17 O ATOM 523 CB LYS A 33 3.833 7.466 -8.031 1.00 18.62 C ATOM 524 CG LYS A 33 2.758 7.053 -9.039 1.00 24.00 C ATOM 525 CD LYS A 33 1.359 7.282 -8.465 1.00 27.61 C ATOM 526 CE LYS A 33 0.932 8.736 -8.253 1.00 27.64 C ATOM 527 NZ LYS A 33 0.858 9.410 -9.568 1.00 30.06 N ATOM 0 H LYS A 33 4.811 5.202 -8.336 1.00 14.22 H new ATOM 0 HA LYS A 33 5.373 7.708 -9.596 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.716 6.906 -7.103 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.731 8.522 -7.781 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.877 7.625 -9.959 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.882 6.002 -9.299 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.637 6.809 -9.130 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.296 6.766 -7.507 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.036 8.776 -7.754 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.645 9.248 -7.607 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.425 10.348 -9.453 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.816 9.517 -9.958 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.281 8.839 -10.219 1.00 30.06 H new ATOM 541 N GLU A 34 6.337 7.160 -6.421 1.00 10.11 N ATOM 542 CA GLU A 34 7.190 7.641 -5.378 1.00 10.07 C ATOM 543 C GLU A 34 8.588 7.131 -5.438 1.00 9.32 C ATOM 544 O GLU A 34 9.518 7.837 -5.050 1.00 11.61 O ATOM 545 CB GLU A 34 6.585 7.554 -3.967 1.00 14.77 C ATOM 546 CG GLU A 34 5.244 8.180 -3.579 1.00 18.75 C ATOM 547 CD GLU A 34 5.266 9.698 -3.686 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.101 10.336 -2.991 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.456 10.277 -4.459 1.00 21.95 O ATOM 0 H GLU A 34 5.811 6.334 -6.137 1.00 10.11 H new ATOM 0 HA GLU A 34 7.264 8.707 -5.593 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.506 6.492 -3.733 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.327 7.976 -3.289 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.460 7.783 -4.224 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.993 7.893 -2.558 1.00 18.75 H new ATOM 556 N GLY A 35 8.846 5.909 -5.938 1.00 7.22 N ATOM 557 CA GLY A 35 10.139 5.345 -6.172 1.00 6.29 C ATOM 558 C GLY A 35 10.618 4.504 -5.040 1.00 6.93 C ATOM 559 O GLY A 35 11.780 4.111 -4.947 1.00 7.41 O ATOM 0 H GLY A 35 8.095 5.270 -6.197 1.00 7.22 H new ATOM 0 HA2 GLY A 35 10.108 4.741 -7.079 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.854 6.149 -6.349 1.00 6.29 H new ATOM 563 N ILE A 36 9.753 4.250 -4.042 1.00 5.86 N ATOM 564 CA ILE A 36 10.066 3.415 -2.925 1.00 6.07 C ATOM 565 C ILE A 36 10.065 1.959 -3.243 1.00 6.36 C ATOM 566 O ILE A 36 8.975 1.506 -3.588 1.00 6.18 O ATOM 567 CB ILE A 36 9.129 3.738 -1.799 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.945 5.252 -1.599 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.559 3.071 -0.482 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.834 5.582 -0.603 1.00 9.49 C ATOM 0 H ILE A 36 8.810 4.636 -4.011 1.00 5.86 H new ATOM 0 HA ILE A 36 11.092 3.631 -2.628 1.00 6.07 H new ATOM 0 HB ILE A 36 8.163 3.325 -2.089 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.882 5.685 -1.249 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.718 5.717 -2.558 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.852 3.332 0.306 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.575 1.989 -0.611 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.555 3.419 -0.206 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.747 6.664 -0.500 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.889 5.175 -0.964 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.072 5.143 0.366 1.00 9.49 H new ATOM 582 N PRO A 37 11.079 1.147 -3.179 1.00 8.65 N ATOM 583 CA PRO A 37 11.083 -0.210 -3.644 1.00 9.18 C ATOM 584 C PRO A 37 10.143 -1.106 -2.913 1.00 9.85 C ATOM 585 O PRO A 37 9.736 -0.811 -1.791 1.00 8.51 O ATOM 586 CB PRO A 37 12.496 -0.741 -3.412 1.00 11.42 C ATOM 587 CG PRO A 37 13.361 0.522 -3.546 1.00 9.27 C ATOM 588 CD PRO A 37 12.441 1.626 -3.000 1.00 8.33 C ATOM 0 HA PRO A 37 10.768 -0.207 -4.688 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.599 -1.199 -2.429 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.769 -1.498 -4.147 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.283 0.443 -2.971 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.646 0.709 -4.581 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.650 1.821 -1.948 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.597 2.563 -3.535 1.00 8.33 H new ATOM 596 N PRO A 38 9.575 -2.146 -3.446 1.00 8.71 N ATOM 597 CA PRO A 38 8.482 -2.783 -2.770 1.00 9.08 C ATOM 598 C PRO A 38 8.892 -3.580 -1.581 1.00 9.28 C ATOM 599 O PRO A 38 8.030 -3.740 -0.718 1.00 6.50 O ATOM 600 CB PRO A 38 7.945 -3.816 -3.759 1.00 10.31 C ATOM 601 CG PRO A 38 8.803 -3.778 -5.033 1.00 10.81 C ATOM 602 CD PRO A 38 9.571 -2.457 -4.868 1.00 12.00 C ATOM 0 HA PRO A 38 7.788 -2.007 -2.446 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.972 -4.812 -3.316 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.904 -3.602 -3.999 1.00 10.31 H new ATOM 0 HG2 PRO A 38 9.475 -4.634 -5.097 1.00 10.81 H new ATOM 0 HG3 PRO A 38 8.192 -3.784 -5.936 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.589 -2.552 -5.245 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.094 -1.659 -5.437 1.00 12.00 H new ATOM 610 N ASP A 39 10.169 -3.991 -1.479 1.00 11.20 N ATOM 611 CA ASP A 39 10.592 -4.732 -0.331 1.00 14.96 C ATOM 612 C ASP A 39 10.831 -3.720 0.736 1.00 13.99 C ATOM 613 O ASP A 39 10.876 -4.058 1.918 1.00 13.75 O ATOM 614 CB ASP A 39 11.886 -5.436 -0.772 1.00 24.16 C ATOM 615 CG ASP A 39 12.984 -4.528 -1.305 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.869 -3.881 -2.380 1.00 35.55 O ATOM 617 OD2 ASP A 39 14.016 -4.367 -0.600 1.00 34.22 O ATOM 0 H ASP A 39 10.894 -3.816 -2.174 1.00 11.20 H new ATOM 0 HA ASP A 39 9.885 -5.472 0.043 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.282 -5.994 0.077 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.636 -6.165 -1.543 1.00 24.16 H new ATOM 622 N GLN A 40 11.005 -2.428 0.404 1.00 11.60 N ATOM 623 CA GLN A 40 11.171 -1.393 1.377 1.00 10.76 C ATOM 624 C GLN A 40 9.887 -0.775 1.811 1.00 8.01 C ATOM 625 O GLN A 40 9.767 -0.150 2.864 1.00 8.96 O ATOM 626 CB GLN A 40 11.996 -0.292 0.690 1.00 11.14 C ATOM 627 CG GLN A 40 12.518 0.762 1.669 1.00 14.85 C ATOM 628 CD GLN A 40 13.499 1.748 1.052 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.402 1.307 0.343 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.268 3.085 1.139 1.00 18.16 N ATOM 0 H GLN A 40 11.031 -2.096 -0.560 1.00 11.60 H new ATOM 0 HA GLN A 40 11.639 -1.824 2.262 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.839 -0.748 0.171 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.382 0.196 -0.067 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.672 1.315 2.077 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.003 0.258 2.505 1.00 14.85 H new ATOM 0 HE21 GLN A 40 12.515 3.435 1.731 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.848 3.738 0.612 1.00 18.16 H new ATOM 639 N GLN A 41 8.803 -0.943 1.032 1.00 6.52 N ATOM 640 CA GLN A 41 7.514 -0.376 1.277 1.00 3.87 C ATOM 641 C GLN A 41 6.873 -1.092 2.417 1.00 4.79 C ATOM 642 O GLN A 41 6.970 -2.317 2.379 1.00 6.34 O ATOM 643 CB GLN A 41 6.496 -0.441 0.126 1.00 4.20 C ATOM 644 CG GLN A 41 6.830 0.707 -0.829 1.00 3.20 C ATOM 645 CD GLN A 41 5.873 0.724 -2.012 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.649 0.771 -1.900 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.419 0.603 -3.252 1.00 7.13 N ATOM 0 H GLN A 41 8.829 -1.507 0.183 1.00 6.52 H new ATOM 0 HA GLN A 41 7.732 0.677 1.455 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.555 -1.400 -0.388 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.478 -0.345 0.505 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.774 1.656 -0.297 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.854 0.602 -1.186 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.432 0.563 -3.361 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.815 0.553 -4.072 1.00 7.13 H new ATOM 656 N ARG A 42 6.213 -0.411 3.371 1.00 5.73 N ATOM 657 CA ARG A 42 5.400 -1.087 4.333 1.00 6.97 C ATOM 658 C ARG A 42 4.065 -0.431 4.417 1.00 7.15 C ATOM 659 O ARG A 42 3.945 0.792 4.458 1.00 7.33 O ATOM 660 CB ARG A 42 6.148 -0.905 5.665 1.00 13.23 C ATOM 661 CG ARG A 42 5.611 -1.741 6.828 1.00 21.27 C ATOM 662 CD ARG A 42 5.993 -1.289 8.239 1.00 26.14 C ATOM 663 NE ARG A 42 5.693 -2.403 9.183 1.00 32.26 N ATOM 664 CZ ARG A 42 6.199 -2.535 10.443 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.231 -1.746 10.862 1.00 35.30 N ATOM 666 NH2 ARG A 42 5.806 -3.559 11.255 1.00 36.39 N ATOM 0 H ARG A 42 6.242 0.603 3.476 1.00 5.73 H new ATOM 0 HA ARG A 42 5.239 -2.135 4.080 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.198 -1.155 5.512 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.109 0.148 5.945 1.00 13.23 H new ATOM 0 HG2 ARG A 42 4.523 -1.758 6.760 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.955 -2.767 6.696 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.051 -1.029 8.282 1.00 26.14 H new ATOM 0 HD3 ARG A 42 5.434 -0.395 8.516 1.00 26.14 H new ATOM 0 HE ARG A 42 5.054 -3.129 8.859 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.630 -1.051 10.231 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.603 -1.852 11.806 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.124 -4.241 10.922 1.00 36.39 H new ATOM 0 HH22 ARG A 42 6.194 -3.643 12.194 1.00 36.39 H new ATOM 680 N LEU A 43 3.019 -1.270 4.314 1.00 4.65 N ATOM 681 CA LEU A 43 1.661 -0.828 4.244 1.00 3.51 C ATOM 682 C LEU A 43 0.862 -1.349 5.388 1.00 5.56 C ATOM 683 O LEU A 43 0.839 -2.554 5.634 1.00 4.19 O ATOM 684 CB LEU A 43 0.913 -1.284 2.980 1.00 3.74 C ATOM 685 CG LEU A 43 1.210 -0.423 1.741 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.812 -1.097 0.417 1.00 6.41 C ATOM 687 CD2 LEU A 43 0.573 0.977 1.750 1.00 9.55 C ATOM 0 H LEU A 43 3.121 -2.284 4.278 1.00 4.65 H new ATOM 0 HA LEU A 43 1.744 0.259 4.250 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.179 -2.319 2.765 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.159 -1.265 3.176 1.00 3.74 H new ATOM 0 HG LEU A 43 2.293 -0.313 1.803 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.050 -0.434 -0.415 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.362 -2.031 0.305 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.258 -1.304 0.422 1.00 6.41 H new ATOM 0 HD21 LEU A 43 0.841 1.505 0.835 1.00 9.55 H new ATOM 0 HD22 LEU A 43 -0.511 0.883 1.810 1.00 9.55 H new ATOM 0 HD23 LEU A 43 0.937 1.537 2.612 1.00 9.55 H new ATOM 699 N ILE A 44 0.223 -0.439 6.145 1.00 4.58 N ATOM 700 CA ILE A 44 -0.458 -0.643 7.386 1.00 5.55 C ATOM 701 C ILE A 44 -1.885 -0.283 7.154 1.00 5.46 C ATOM 702 O ILE A 44 -2.234 0.682 6.475 1.00 6.04 O ATOM 703 CB ILE A 44 0.132 0.161 8.507 1.00 6.80 C ATOM 704 CG1 ILE A 44 1.650 0.035 8.718 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.633 -0.127 9.810 1.00 7.39 C ATOM 706 CD1 ILE A 44 2.120 -1.325 9.233 1.00 13.90 C ATOM 0 H ILE A 44 0.181 0.538 5.856 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.358 -1.683 7.698 1.00 5.55 H new ATOM 0 HB ILE A 44 0.007 1.200 8.201 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.151 0.242 7.772 1.00 10.31 H new ATOM 0 HG13 ILE A 44 1.969 0.803 9.422 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.202 0.459 10.622 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -1.681 0.144 9.684 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.559 -1.188 10.049 1.00 7.39 H new ATOM 0 HD11 ILE A 44 3.204 -1.315 9.350 1.00 13.90 H new ATOM 0 HD12 ILE A 44 1.653 -1.530 10.196 1.00 13.90 H new ATOM 0 HD13 ILE A 44 1.839 -2.101 8.521 1.00 13.90 H new ATOM 718 N PHE A 45 -2.751 -1.178 7.661 1.00 6.75 N ATOM 719 CA PHE A 45 -4.114 -0.809 7.885 1.00 4.70 C ATOM 720 C PHE A 45 -4.634 -0.925 9.276 1.00 6.34 C ATOM 721 O PHE A 45 -4.715 -2.038 9.793 1.00 5.45 O ATOM 722 CB PHE A 45 -4.915 -1.637 6.865 1.00 5.51 C ATOM 723 CG PHE A 45 -6.369 -1.313 6.894 1.00 5.98 C ATOM 724 CD1 PHE A 45 -6.768 -0.139 6.300 1.00 6.86 C ATOM 725 CD2 PHE A 45 -7.292 -2.230 7.339 1.00 5.87 C ATOM 726 CE1 PHE A 45 -8.117 0.111 6.210 1.00 6.68 C ATOM 727 CE2 PHE A 45 -8.627 -1.950 7.165 1.00 6.64 C ATOM 728 CZ PHE A 45 -9.086 -0.773 6.621 1.00 6.84 C ATOM 0 H PHE A 45 -2.515 -2.138 7.912 1.00 6.75 H new ATOM 0 HA PHE A 45 -4.217 0.267 7.744 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -4.524 -1.454 5.864 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -4.777 -2.698 7.072 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -6.044 0.565 5.916 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.976 -3.147 7.813 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -8.433 1.056 5.793 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -9.351 -2.691 7.471 1.00 6.64 H new ATOM 0 HZ PHE A 45 -10.140 -0.557 6.523 1.00 6.84 H new ATOM 738 N ALA A 46 -4.977 0.179 9.965 1.00 6.53 N ATOM 739 CA ALA A 46 -5.185 0.222 11.379 1.00 7.15 C ATOM 740 C ALA A 46 -4.010 -0.192 12.196 1.00 9.00 C ATOM 741 O ALA A 46 -3.097 0.617 12.353 1.00 11.15 O ATOM 742 CB ALA A 46 -6.480 -0.480 11.821 1.00 8.99 C ATOM 0 H ALA A 46 -5.116 1.083 9.514 1.00 6.53 H new ATOM 0 HA ALA A 46 -5.313 1.283 11.592 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -6.579 -0.412 12.904 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -7.335 0.002 11.347 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -6.445 -1.528 11.525 1.00 8.99 H new ATOM 748 N GLY A 47 -3.973 -1.450 12.670 1.00 9.35 N ATOM 749 CA GLY A 47 -2.813 -2.081 13.217 1.00 11.68 C ATOM 750 C GLY A 47 -2.438 -3.351 12.533 1.00 11.14 C ATOM 751 O GLY A 47 -1.493 -4.025 12.940 1.00 13.93 O ATOM 0 H GLY A 47 -4.793 -2.057 12.672 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -1.974 -1.388 13.161 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -2.987 -2.286 14.273 1.00 11.68 H new ATOM 755 N LYS A 48 -3.150 -3.721 11.454 1.00 10.47 N ATOM 756 CA LYS A 48 -2.829 -4.900 10.711 1.00 8.82 C ATOM 757 C LYS A 48 -1.880 -4.556 9.615 1.00 7.68 C ATOM 758 O LYS A 48 -1.997 -3.555 8.910 1.00 6.47 O ATOM 759 CB LYS A 48 -4.142 -5.516 10.199 1.00 9.74 C ATOM 760 CG LYS A 48 -5.133 -6.049 11.235 1.00 14.14 C ATOM 761 CD LYS A 48 -6.195 -6.879 10.510 1.00 16.32 C ATOM 762 CE LYS A 48 -7.141 -7.646 11.436 1.00 20.04 C ATOM 763 NZ LYS A 48 -8.097 -8.465 10.658 1.00 23.92 N ATOM 0 H LYS A 48 -3.951 -3.202 11.095 1.00 10.47 H new ATOM 0 HA LYS A 48 -2.329 -5.642 11.333 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -4.655 -4.762 9.602 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.887 -6.335 9.527 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -4.615 -6.659 11.975 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -5.599 -5.223 11.773 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -6.785 -6.217 9.876 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.696 -7.590 9.852 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -6.563 -8.288 12.101 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -7.687 -6.944 12.066 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -8.727 -8.975 11.309 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -8.663 -7.847 10.042 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -7.574 -9.149 10.075 1.00 23.92 H new ATOM 777 N GLN A 49 -0.892 -5.447 9.414 1.00 8.89 N ATOM 778 CA GLN A 49 0.137 -5.388 8.423 1.00 7.18 C ATOM 779 C GLN A 49 -0.325 -6.022 7.157 1.00 8.23 C ATOM 780 O GLN A 49 -0.665 -7.204 7.159 1.00 9.70 O ATOM 781 CB GLN A 49 1.462 -6.032 8.868 1.00 11.67 C ATOM 782 CG GLN A 49 2.508 -6.015 7.752 1.00 15.82 C ATOM 783 CD GLN A 49 3.845 -6.398 8.370 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.663 -5.479 8.380 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.234 -7.670 8.652 1.00 20.67 N ATOM 0 H GLN A 49 -0.808 -6.280 9.997 1.00 8.89 H new ATOM 0 HA GLN A 49 0.339 -4.329 8.265 1.00 7.18 H new ATOM 0 HB2 GLN A 49 1.850 -5.501 9.737 1.00 11.67 H new ATOM 0 HB3 GLN A 49 1.279 -7.061 9.179 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.237 -6.715 6.962 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.566 -5.027 7.296 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.550 -8.427 8.642 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.210 -7.868 8.874 1.00 20.67 H new ATOM 794 N LEU A 50 -0.418 -5.254 6.057 1.00 6.51 N ATOM 795 CA LEU A 50 -0.857 -5.613 4.744 1.00 7.41 C ATOM 796 C LEU A 50 0.300 -6.216 4.023 1.00 8.27 C ATOM 797 O LEU A 50 1.431 -5.734 3.988 1.00 8.34 O ATOM 798 CB LEU A 50 -1.264 -4.316 4.025 1.00 7.13 C ATOM 799 CG LEU A 50 -2.444 -3.592 4.693 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.733 -2.361 3.818 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.715 -4.427 4.926 1.00 8.14 C ATOM 0 H LEU A 50 -0.155 -4.269 6.096 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.690 -6.315 4.778 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.407 -3.644 3.992 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.527 -4.549 2.993 1.00 7.13 H new ATOM 0 HG LEU A 50 -2.150 -3.337 5.711 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.567 -1.801 4.242 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.849 -1.724 3.782 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.989 -2.684 2.809 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -4.475 -3.808 5.402 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -4.091 -4.792 3.970 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.481 -5.274 5.571 1.00 8.14 H new ATOM 813 N GLU A 51 0.012 -7.400 3.455 1.00 9.43 N ATOM 814 CA GLU A 51 0.992 -8.224 2.818 1.00 11.90 C ATOM 815 C GLU A 51 0.728 -8.257 1.352 1.00 11.49 C ATOM 816 O GLU A 51 -0.377 -8.055 0.850 1.00 9.88 O ATOM 817 CB GLU A 51 1.063 -9.658 3.367 1.00 16.56 C ATOM 818 CG GLU A 51 1.547 -9.700 4.818 1.00 26.06 C ATOM 819 CD GLU A 51 1.557 -11.115 5.377 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.233 -11.996 4.781 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.884 -11.489 6.375 1.00 32.13 O ATOM 0 H GLU A 51 -0.928 -7.796 3.438 1.00 9.43 H new ATOM 0 HA GLU A 51 1.961 -7.774 3.033 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.078 -10.119 3.301 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.734 -10.250 2.745 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.551 -9.280 4.877 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.902 -9.072 5.433 1.00 26.06 H new ATOM 828 N ASP A 52 1.818 -8.514 0.607 1.00 12.71 N ATOM 829 CA ASP A 52 1.943 -8.174 -0.776 1.00 16.56 C ATOM 830 C ASP A 52 1.005 -8.980 -1.608 1.00 15.83 C ATOM 831 O ASP A 52 0.236 -8.489 -2.432 1.00 17.21 O ATOM 832 CB ASP A 52 3.371 -8.452 -1.273 1.00 21.05 C ATOM 833 CG ASP A 52 4.508 -7.822 -0.482 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.618 -8.279 0.687 1.00 25.82 O ATOM 835 OD2 ASP A 52 5.183 -6.871 -0.958 1.00 28.37 O ATOM 0 H ASP A 52 2.645 -8.977 0.983 1.00 12.71 H new ATOM 0 HA ASP A 52 1.709 -7.114 -0.871 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.523 -9.531 -1.284 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.444 -8.109 -2.305 1.00 21.05 H new ATOM 840 N GLY A 53 1.008 -10.304 -1.374 1.00 15.00 N ATOM 841 CA GLY A 53 0.162 -11.270 -2.003 1.00 11.77 C ATOM 842 C GLY A 53 -1.169 -11.443 -1.357 1.00 11.10 C ATOM 843 O GLY A 53 -1.892 -12.395 -1.649 1.00 11.25 O ATOM 0 H GLY A 53 1.645 -10.728 -0.699 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.012 -10.980 -3.043 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.675 -12.232 -2.012 1.00 11.77 H new ATOM 847 N ARG A 54 -1.560 -10.486 -0.496 1.00 8.53 N ATOM 848 CA ARG A 54 -2.895 -10.478 0.016 1.00 9.05 C ATOM 849 C ARG A 54 -3.630 -9.458 -0.784 1.00 8.96 C ATOM 850 O ARG A 54 -3.060 -8.714 -1.580 1.00 11.60 O ATOM 851 CB ARG A 54 -3.007 -10.213 1.526 1.00 7.97 C ATOM 852 CG ARG A 54 -2.732 -11.393 2.461 1.00 9.62 C ATOM 853 CD ARG A 54 -3.656 -12.609 2.370 1.00 12.20 C ATOM 854 NE ARG A 54 -3.390 -13.463 3.561 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.394 -13.726 4.448 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.693 -13.704 4.029 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.083 -13.869 5.769 1.00 25.50 N ATOM 0 H ARG A 54 -0.964 -9.730 -0.159 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.325 -11.474 -0.086 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.315 -9.410 1.781 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.012 -9.845 1.732 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.713 -11.733 2.279 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.766 -11.023 3.486 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.700 -12.296 2.348 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.470 -13.164 1.451 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.459 -13.851 3.714 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.911 -13.492 3.056 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -6.445 -13.900 4.689 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.115 -13.779 6.078 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.819 -14.066 6.448 1.00 25.50 H new ATOM 871 N THR A 55 -4.971 -9.418 -0.683 1.00 9.05 N ATOM 872 CA THR A 55 -5.735 -8.492 -1.460 1.00 9.03 C ATOM 873 C THR A 55 -6.187 -7.397 -0.556 1.00 8.15 C ATOM 874 O THR A 55 -5.921 -7.481 0.642 1.00 5.91 O ATOM 875 CB THR A 55 -6.813 -9.186 -2.239 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.856 -9.486 -1.323 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.270 -10.461 -2.908 1.00 11.71 C ATOM 0 H THR A 55 -5.521 -10.020 -0.070 1.00 9.05 H new ATOM 0 HA THR A 55 -5.132 -8.028 -2.240 1.00 9.03 H new ATOM 0 HB THR A 55 -7.184 -8.550 -3.043 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.482 -9.936 -0.537 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.069 -10.947 -3.467 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.460 -10.198 -3.588 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.896 -11.142 -2.144 1.00 11.71 H new ATOM 885 N LEU A 56 -6.867 -6.410 -1.166 1.00 6.91 N ATOM 886 CA LEU A 56 -7.646 -5.447 -0.452 1.00 8.29 C ATOM 887 C LEU A 56 -8.838 -5.992 0.256 1.00 8.05 C ATOM 888 O LEU A 56 -9.033 -5.702 1.436 1.00 10.17 O ATOM 889 CB LEU A 56 -8.037 -4.294 -1.391 1.00 6.60 C ATOM 890 CG LEU A 56 -6.811 -3.536 -1.928 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.371 -2.489 -2.905 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.036 -2.757 -0.852 1.00 9.85 C ATOM 0 H LEU A 56 -6.876 -6.278 -2.177 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.003 -5.082 0.349 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.612 -4.690 -2.228 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.686 -3.599 -0.858 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.123 -4.263 -2.360 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.550 -1.910 -3.327 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.911 -2.992 -3.707 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.050 -1.822 -2.374 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.187 -2.250 -1.310 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.694 -2.019 -0.392 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.677 -3.449 -0.090 1.00 9.85 H new ATOM 904 N SER A 57 -9.635 -6.888 -0.353 1.00 8.92 N ATOM 905 CA SER A 57 -10.740 -7.611 0.195 1.00 9.00 C ATOM 906 C SER A 57 -10.418 -8.325 1.462 1.00 9.44 C ATOM 907 O SER A 57 -11.189 -8.350 2.420 1.00 10.91 O ATOM 908 CB SER A 57 -11.388 -8.490 -0.888 1.00 10.32 C ATOM 909 OG SER A 57 -12.592 -9.053 -0.388 1.00 13.59 O ATOM 0 H SER A 57 -9.487 -7.129 -1.333 1.00 8.92 H new ATOM 0 HA SER A 57 -11.493 -6.888 0.509 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.595 -7.895 -1.778 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.701 -9.282 -1.187 1.00 10.32 H new ATOM 0 HG SER A 57 -13.004 -9.611 -1.080 1.00 13.59 H new ATOM 915 N ASP A 58 -9.252 -8.993 1.514 1.00 9.11 N ATOM 916 CA ASP A 58 -8.997 -9.789 2.675 1.00 7.91 C ATOM 917 C ASP A 58 -8.805 -9.068 3.965 1.00 9.12 C ATOM 918 O ASP A 58 -9.255 -9.530 5.012 1.00 8.61 O ATOM 919 CB ASP A 58 -7.746 -10.656 2.457 1.00 8.41 C ATOM 920 CG ASP A 58 -7.873 -11.533 1.220 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.817 -12.363 1.138 1.00 11.70 O ATOM 922 OD2 ASP A 58 -7.100 -11.354 0.241 1.00 10.05 O ATOM 0 H ASP A 58 -8.524 -8.988 0.799 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.918 -10.363 2.781 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.871 -10.013 2.358 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.583 -11.284 3.333 1.00 8.41 H new ATOM 927 N TYR A 59 -8.296 -7.824 3.969 1.00 7.97 N ATOM 928 CA TYR A 59 -8.243 -6.991 5.131 1.00 8.45 C ATOM 929 C TYR A 59 -9.404 -6.117 5.459 1.00 10.98 C ATOM 930 O TYR A 59 -9.435 -5.466 6.503 1.00 12.95 O ATOM 931 CB TYR A 59 -6.969 -6.140 5.001 1.00 7.94 C ATOM 932 CG TYR A 59 -5.780 -7.037 4.953 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.239 -7.484 6.136 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.140 -7.306 3.766 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.028 -8.135 6.120 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.884 -7.866 3.775 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.331 -8.318 4.950 1.00 6.76 C ATOM 938 OH TYR A 59 -2.075 -8.957 5.013 1.00 7.63 O ATOM 0 H TYR A 59 -7.908 -7.382 3.136 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.258 -7.684 5.972 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.016 -5.530 4.099 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.888 -5.455 5.845 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.760 -7.325 7.068 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.623 -7.078 2.828 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.616 -8.510 7.045 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.328 -7.951 2.853 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.513 -8.509 5.679 1.00 7.63 H new ATOM 948 N ASN A 60 -10.370 -5.992 4.532 1.00 12.38 N ATOM 949 CA ASN A 60 -11.661 -5.378 4.528 1.00 13.94 C ATOM 950 C ASN A 60 -11.464 -3.938 4.203 1.00 14.16 C ATOM 951 O ASN A 60 -11.880 -3.052 4.948 1.00 14.26 O ATOM 952 CB ASN A 60 -12.502 -5.643 5.788 1.00 19.23 C ATOM 953 CG ASN A 60 -12.643 -7.074 6.290 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.444 -7.429 7.450 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.953 -7.998 5.342 1.00 24.09 N ATOM 0 H ASN A 60 -10.202 -6.404 3.614 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.281 -5.842 3.761 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.078 -5.050 6.598 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.505 -5.258 5.602 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.020 -8.984 5.594 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.118 -7.705 4.379 1.00 24.09 H new ATOM 962 N ILE A 61 -10.829 -3.657 3.051 1.00 11.08 N ATOM 963 CA ILE A 61 -10.437 -2.333 2.678 1.00 11.78 C ATOM 964 C ILE A 61 -11.477 -2.053 1.648 1.00 13.74 C ATOM 965 O ILE A 61 -11.504 -2.523 0.512 1.00 14.60 O ATOM 966 CB ILE A 61 -9.092 -2.168 2.035 1.00 11.80 C ATOM 967 CG1 ILE A 61 -8.057 -2.577 3.097 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.878 -0.726 1.544 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.627 -2.785 2.602 1.00 11.42 C ATOM 0 H ILE A 61 -10.582 -4.367 2.362 1.00 11.08 H new ATOM 0 HA ILE A 61 -10.360 -1.691 3.556 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.998 -2.792 1.146 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -8.043 -1.812 3.873 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.395 -3.501 3.566 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.894 -0.641 1.083 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -9.645 -0.474 0.811 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.944 -0.040 2.389 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.990 -3.070 3.439 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.613 -3.574 1.850 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.256 -1.859 2.163 1.00 11.42 H new ATOM 981 N GLN A 62 -12.529 -1.285 1.984 1.00 13.97 N ATOM 982 CA GLN A 62 -13.688 -0.812 1.292 1.00 15.52 C ATOM 983 C GLN A 62 -13.338 0.506 0.693 1.00 13.94 C ATOM 984 O GLN A 62 -12.222 0.998 0.856 1.00 12.15 O ATOM 985 CB GLN A 62 -14.854 -0.689 2.287 1.00 19.53 C ATOM 986 CG GLN A 62 -15.395 -2.067 2.675 1.00 26.38 C ATOM 987 CD GLN A 62 -16.283 -2.016 3.910 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.949 -1.259 4.820 1.00 33.23 O ATOM 989 NE2 GLN A 62 -17.424 -2.756 3.903 1.00 32.71 N ATOM 0 H GLN A 62 -12.561 -0.930 2.940 1.00 13.97 H new ATOM 0 HA GLN A 62 -13.998 -1.498 0.504 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.520 -0.161 3.180 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -15.652 -0.093 1.845 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -15.962 -2.480 1.840 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.560 -2.743 2.859 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -17.633 -3.363 3.110 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -18.070 -2.704 4.690 1.00 32.71 H new ATOM 998 N LYS A 63 -14.297 1.176 0.029 1.00 11.73 N ATOM 999 CA LYS A 63 -14.119 2.442 -0.613 1.00 11.97 C ATOM 1000 C LYS A 63 -13.850 3.572 0.320 1.00 10.41 C ATOM 1001 O LYS A 63 -14.249 3.514 1.482 1.00 9.59 O ATOM 1002 CB LYS A 63 -15.309 2.901 -1.473 1.00 13.73 C ATOM 1003 CG LYS A 63 -16.722 2.898 -0.888 1.00 16.98 C ATOM 1004 CD LYS A 63 -17.742 3.457 -1.882 1.00 20.19 C ATOM 1005 CE LYS A 63 -19.207 3.314 -1.467 1.00 23.42 C ATOM 1006 NZ LYS A 63 -19.537 3.890 -0.144 1.00 25.97 N ATOM 0 H LYS A 63 -15.246 0.815 -0.065 1.00 11.73 H new ATOM 0 HA LYS A 63 -13.250 2.234 -1.238 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -15.097 3.918 -1.803 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -15.326 2.274 -2.364 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -17.001 1.881 -0.613 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -16.740 3.492 0.026 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -17.528 4.514 -2.041 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -17.603 2.956 -2.840 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -19.832 3.792 -2.222 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -19.467 2.255 -1.462 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -20.548 3.748 0.054 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.971 3.420 0.590 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -19.325 4.908 -0.146 1.00 25.97 H new ATOM 1020 N GLU A 64 -13.019 4.534 -0.121 1.00 10.04 N ATOM 1021 CA GLU A 64 -12.669 5.734 0.572 1.00 10.94 C ATOM 1022 C GLU A 64 -11.871 5.594 1.823 1.00 9.74 C ATOM 1023 O GLU A 64 -12.168 6.024 2.937 1.00 9.42 O ATOM 1024 CB GLU A 64 -13.802 6.770 0.667 1.00 18.31 C ATOM 1025 CG GLU A 64 -14.540 7.000 -0.653 1.00 24.16 C ATOM 1026 CD GLU A 64 -15.489 8.191 -0.659 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -15.159 9.287 -0.133 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -16.625 7.971 -1.157 1.00 32.61 O ATOM 0 H GLU A 64 -12.559 4.466 -1.029 1.00 10.04 H new ATOM 0 HA GLU A 64 -11.936 6.161 -0.112 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -14.518 6.443 1.421 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -13.387 7.718 1.011 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -13.804 7.137 -1.445 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -15.107 6.101 -0.897 1.00 24.16 H new ATOM 1035 N SER A 65 -10.746 4.865 1.714 1.00 6.85 N ATOM 1036 CA SER A 65 -10.145 4.154 2.799 1.00 6.90 C ATOM 1037 C SER A 65 -8.679 4.397 2.919 1.00 4.72 C ATOM 1038 O SER A 65 -7.983 4.369 1.905 1.00 3.91 O ATOM 1039 CB SER A 65 -10.398 2.637 2.785 1.00 7.28 C ATOM 1040 OG SER A 65 -10.205 1.974 4.026 1.00 10.56 O ATOM 0 H SER A 65 -10.236 4.767 0.836 1.00 6.85 H new ATOM 0 HA SER A 65 -10.651 4.568 3.671 1.00 6.90 H new ATOM 0 HB2 SER A 65 -11.421 2.460 2.453 1.00 7.28 H new ATOM 0 HB3 SER A 65 -9.740 2.183 2.044 1.00 7.28 H new ATOM 0 HG SER A 65 -10.390 1.018 3.918 1.00 10.56 H new ATOM 1046 N THR A 66 -8.264 4.650 4.173 1.00 4.48 N ATOM 1047 CA THR A 66 -6.922 4.933 4.579 1.00 3.80 C ATOM 1048 C THR A 66 -6.023 3.748 4.665 1.00 4.60 C ATOM 1049 O THR A 66 -6.219 2.862 5.495 1.00 5.33 O ATOM 1050 CB THR A 66 -6.779 5.667 5.879 1.00 2.85 C ATOM 1051 OG1 THR A 66 -7.265 6.999 5.794 1.00 2.15 O ATOM 1052 CG2 THR A 66 -5.330 5.848 6.360 1.00 3.40 C ATOM 0 H THR A 66 -8.914 4.657 4.959 1.00 4.48 H new ATOM 0 HA THR A 66 -6.615 5.579 3.757 1.00 3.80 H new ATOM 0 HB THR A 66 -7.343 5.035 6.565 1.00 2.85 H new ATOM 0 HG1 THR A 66 -7.156 7.443 6.661 1.00 2.15 H new ATOM 0 HG21 THR A 66 -5.326 6.389 7.306 1.00 3.40 H new ATOM 0 HG22 THR A 66 -4.868 4.871 6.498 1.00 3.40 H new ATOM 0 HG23 THR A 66 -4.768 6.413 5.617 1.00 3.40 H new ATOM 1060 N LEU A 67 -4.983 3.780 3.813 1.00 4.17 N ATOM 1061 CA LEU A 67 -3.886 2.882 4.000 1.00 3.85 C ATOM 1062 C LEU A 67 -2.674 3.685 4.323 1.00 3.80 C ATOM 1063 O LEU A 67 -2.630 4.803 3.811 1.00 5.54 O ATOM 1064 CB LEU A 67 -3.511 2.068 2.750 1.00 7.18 C ATOM 1065 CG LEU A 67 -4.271 0.798 2.334 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -5.754 1.117 2.082 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.705 0.128 1.070 1.00 8.12 C ATOM 0 H LEU A 67 -4.901 4.410 3.015 1.00 4.17 H new ATOM 0 HA LEU A 67 -4.200 2.193 4.784 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -3.562 2.754 1.904 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -2.466 1.782 2.866 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.152 0.103 3.165 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -6.277 0.207 1.788 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -6.201 1.514 2.993 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -5.837 1.856 1.285 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.290 -0.761 0.836 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.756 0.826 0.234 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.667 -0.156 1.243 1.00 8.12 H new ATOM 1079 N HIS A 68 -1.829 3.263 5.281 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.681 4.020 5.672 1.00 4.17 C ATOM 1081 C HIS A 68 0.560 3.483 5.046 1.00 5.32 C ATOM 1082 O HIS A 68 0.902 2.314 5.213 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.489 3.911 7.194 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.454 4.739 7.991 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.269 6.092 8.185 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.660 4.460 8.555 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -2.290 6.495 8.988 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -3.151 5.534 9.268 1.00 16.30 N ATOM 0 H HIS A 68 -1.944 2.387 5.790 1.00 2.94 H new ATOM 0 HA HIS A 68 -0.847 5.050 5.355 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.592 2.867 7.489 1.00 5.57 H new ATOM 0 HB3 HIS A 68 0.528 4.214 7.444 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.171 3.513 8.457 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.387 7.504 9.361 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -3.977 5.576 9.865 1.00 16.30 H new ATOM 1096 N LEU A 69 1.241 4.376 4.306 1.00 5.29 N ATOM 1097 CA LEU A 69 2.531 4.115 3.747 1.00 3.97 C ATOM 1098 C LEU A 69 3.596 4.667 4.631 1.00 5.07 C ATOM 1099 O LEU A 69 3.773 5.862 4.864 1.00 4.34 O ATOM 1100 CB LEU A 69 2.567 4.783 2.362 1.00 6.08 C ATOM 1101 CG LEU A 69 3.890 4.587 1.602 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.118 3.102 1.269 1.00 9.96 C ATOM 1103 CD2 LEU A 69 3.962 5.425 0.314 1.00 6.87 C ATOM 0 H LEU A 69 0.884 5.307 4.090 1.00 5.29 H new ATOM 0 HA LEU A 69 2.709 3.043 3.656 1.00 3.97 H new ATOM 0 HB2 LEU A 69 1.752 4.385 1.758 1.00 6.08 H new ATOM 0 HB3 LEU A 69 2.384 5.851 2.481 1.00 6.08 H new ATOM 0 HG LEU A 69 4.680 4.935 2.267 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.060 2.990 0.732 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.156 2.524 2.192 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.300 2.739 0.647 1.00 9.96 H new ATOM 0 HD21 LEU A 69 4.916 5.248 -0.182 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.148 5.139 -0.352 1.00 6.87 H new ATOM 0 HD23 LEU A 69 3.873 6.483 0.563 1.00 6.87 H new ATOM 1115 N VAL A 70 4.437 3.753 5.147 1.00 4.29 N ATOM 1116 CA VAL A 70 5.636 3.917 5.908 1.00 6.26 C ATOM 1117 C VAL A 70 6.738 3.152 5.260 1.00 9.22 C ATOM 1118 O VAL A 70 6.562 2.487 4.240 1.00 9.36 O ATOM 1119 CB VAL A 70 5.448 3.466 7.326 1.00 8.69 C ATOM 1120 CG1 VAL A 70 4.888 4.700 8.053 1.00 9.76 C ATOM 1121 CG2 VAL A 70 4.620 2.172 7.402 1.00 8.54 C ATOM 0 H VAL A 70 4.243 2.761 5.007 1.00 4.29 H new ATOM 0 HA VAL A 70 5.892 4.976 5.933 1.00 6.26 H new ATOM 0 HB VAL A 70 6.366 3.157 7.826 1.00 8.69 H new ATOM 0 HG11 VAL A 70 4.720 4.459 9.103 1.00 9.76 H new ATOM 0 HG12 VAL A 70 5.602 5.521 7.979 1.00 9.76 H new ATOM 0 HG13 VAL A 70 3.945 4.997 7.593 1.00 9.76 H new ATOM 0 HG21 VAL A 70 4.504 1.875 8.444 1.00 8.54 H new ATOM 0 HG22 VAL A 70 3.638 2.342 6.962 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.131 1.380 6.854 1.00 8.54 H new ATOM 1131 N LEU A 71 7.969 3.238 5.795 1.00 12.71 N ATOM 1132 CA LEU A 71 9.109 2.497 5.351 1.00 16.06 C ATOM 1133 C LEU A 71 9.772 1.647 6.379 1.00 18.09 C ATOM 1134 O LEU A 71 9.801 1.962 7.568 1.00 19.26 O ATOM 1135 CB LEU A 71 10.135 3.508 4.813 1.00 17.10 C ATOM 1136 CG LEU A 71 9.510 4.448 3.768 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.224 5.883 4.243 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.409 4.573 2.526 1.00 17.51 C ATOM 0 H LEU A 71 8.180 3.857 6.578 1.00 12.71 H new ATOM 0 HA LEU A 71 8.744 1.798 4.599 1.00 16.06 H new ATOM 0 HB2 LEU A 71 10.535 4.096 5.639 1.00 17.10 H new ATOM 0 HB3 LEU A 71 10.974 2.974 4.367 1.00 17.10 H new ATOM 0 HG LEU A 71 8.554 3.970 3.553 1.00 19.37 H new ATOM 0 HD11 LEU A 71 8.785 6.456 3.426 1.00 19.57 H new ATOM 0 HD12 LEU A 71 8.529 5.857 5.082 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.155 6.355 4.558 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.942 5.243 1.805 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.380 4.974 2.818 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.543 3.590 2.074 1.00 17.51 H new