USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 15:sc= 0.0649 USER MOD Single : A 3 TYR OH : rot 49:sc= -5.04! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.0391 USER MOD Single : A 35 ASN : amide:sc= -1.39 K(o=-1.4,f=-2.7!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -117:sc= -4.71! USER MOD Single : A 44 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0248 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -50:sc= 0.958 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc=-0.00862 USER MOD Single : A 55 THR OG1 : rot 82:sc= 0.544 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 5.353 -10.087 -2.881 1.00 0.00 N ATOM 18 CA THR A 2 5.852 -8.750 -3.188 1.00 0.00 C ATOM 19 C THR A 2 4.726 -7.721 -3.138 1.00 0.00 C ATOM 20 O THR A 2 3.778 -7.788 -3.919 1.00 0.00 O ATOM 21 CB THR A 2 6.515 -8.735 -4.564 1.00 0.00 C ATOM 22 OG1 THR A 2 7.178 -7.502 -4.787 1.00 0.00 O ATOM 23 CG2 THR A 2 5.541 -8.941 -5.704 1.00 0.00 C ATOM 0 HA THR A 2 6.592 -8.484 -2.434 1.00 0.00 H new ATOM 0 HB THR A 2 7.217 -9.569 -4.553 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.279 -7.027 -3.936 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.080 -8.919 -6.651 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.046 -9.906 -5.590 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.794 -8.147 -5.693 1.00 0.00 H new ATOM 31 N TYR A 3 4.840 -6.769 -2.217 1.00 0.00 N ATOM 32 CA TYR A 3 3.836 -5.726 -2.070 1.00 0.00 C ATOM 33 C TYR A 3 4.304 -4.429 -2.728 1.00 0.00 C ATOM 34 O TYR A 3 5.485 -4.090 -2.678 1.00 0.00 O ATOM 35 CB TYR A 3 3.529 -5.493 -0.591 1.00 0.00 C ATOM 36 CG TYR A 3 2.240 -6.139 -0.147 1.00 0.00 C ATOM 37 CD1 TYR A 3 1.023 -5.486 -0.295 1.00 0.00 C ATOM 38 CD2 TYR A 3 2.237 -7.414 0.400 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.158 -6.083 0.092 1.00 0.00 C ATOM 40 CE2 TYR A 3 1.059 -8.020 0.788 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.138 -7.353 0.631 1.00 0.00 C ATOM 42 OH TYR A 3 -1.311 -7.956 1.011 1.00 0.00 O ATOM 0 H TYR A 3 5.619 -6.700 -1.562 1.00 0.00 H new ATOM 0 HA TYR A 3 2.924 -6.052 -2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.350 -5.883 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.476 -4.421 -0.401 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.001 -4.494 -0.721 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.171 -7.941 0.524 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.095 -5.559 -0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.075 -9.013 1.213 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.967 -7.880 0.287 1.00 0.00 H new ATOM 52 N LYS A 4 3.372 -3.717 -3.356 1.00 0.00 N ATOM 53 CA LYS A 4 3.700 -2.469 -4.036 1.00 0.00 C ATOM 54 C LYS A 4 2.958 -1.282 -3.423 1.00 0.00 C ATOM 55 O LYS A 4 1.750 -1.336 -3.197 1.00 0.00 O ATOM 56 CB LYS A 4 3.357 -2.575 -5.522 1.00 0.00 C ATOM 57 CG LYS A 4 4.403 -1.956 -6.436 1.00 0.00 C ATOM 58 CD LYS A 4 3.879 -0.702 -7.122 1.00 0.00 C ATOM 59 CE LYS A 4 4.167 -0.720 -8.615 1.00 0.00 C ATOM 60 NZ LYS A 4 5.343 0.126 -8.962 1.00 0.00 N ATOM 0 H LYS A 4 2.388 -3.982 -3.408 1.00 0.00 H new ATOM 0 HA LYS A 4 4.770 -2.299 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.235 -3.626 -5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.398 -2.089 -5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.293 -1.709 -5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.705 -2.684 -7.189 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.804 -0.619 -6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.338 0.178 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.349 -1.745 -8.938 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.291 -0.365 -9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.507 0.088 -9.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.160 1.109 -8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.184 -0.228 -8.463 1.00 0.00 H new ATOM 74 N LEU A 5 3.695 -0.203 -3.166 1.00 0.00 N ATOM 75 CA LEU A 5 3.113 1.006 -2.590 1.00 0.00 C ATOM 76 C LEU A 5 3.595 2.244 -3.338 1.00 0.00 C ATOM 77 O LEU A 5 4.787 2.399 -3.602 1.00 0.00 O ATOM 78 CB LEU A 5 3.466 1.126 -1.106 1.00 0.00 C ATOM 79 CG LEU A 5 3.031 2.434 -0.442 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.525 2.459 -0.244 1.00 0.00 C ATOM 81 CD2 LEU A 5 3.748 2.622 0.887 1.00 0.00 C ATOM 0 H LEU A 5 4.697 -0.142 -3.348 1.00 0.00 H new ATOM 0 HA LEU A 5 2.030 0.934 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.008 0.294 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.545 1.021 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 5 3.303 3.259 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.236 3.397 0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.029 2.373 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.228 1.625 0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.426 3.557 1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.508 1.792 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.824 2.652 0.719 1.00 0.00 H new ATOM 93 N ILE A 6 2.660 3.124 -3.673 1.00 0.00 N ATOM 94 CA ILE A 6 2.986 4.348 -4.389 1.00 0.00 C ATOM 95 C ILE A 6 2.380 5.563 -3.693 1.00 0.00 C ATOM 96 O ILE A 6 1.167 5.634 -3.486 1.00 0.00 O ATOM 97 CB ILE A 6 2.489 4.305 -5.846 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.018 3.898 -5.894 1.00 0.00 C ATOM 99 CG2 ILE A 6 3.340 3.345 -6.668 1.00 0.00 C ATOM 100 CD1 ILE A 6 0.452 3.841 -7.296 1.00 0.00 C ATOM 0 H ILE A 6 1.669 3.012 -3.459 1.00 0.00 H new ATOM 0 HA ILE A 6 4.073 4.432 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 6 2.583 5.302 -6.277 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.904 2.921 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.434 4.605 -5.304 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.977 3.325 -7.695 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.378 3.678 -6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.275 2.344 -6.241 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.596 3.545 -7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.533 4.823 -7.761 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.011 3.113 -7.885 1.00 0.00 H new ATOM 112 N LEU A 7 3.231 6.516 -3.330 1.00 0.00 N ATOM 113 CA LEU A 7 2.777 7.726 -2.657 1.00 0.00 C ATOM 114 C LEU A 7 2.878 8.933 -3.583 1.00 0.00 C ATOM 115 O LEU A 7 3.952 9.246 -4.092 1.00 0.00 O ATOM 116 CB LEU A 7 3.590 7.972 -1.385 1.00 0.00 C ATOM 117 CG LEU A 7 3.371 6.945 -0.269 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.627 6.116 -0.045 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.952 7.638 1.021 1.00 0.00 C ATOM 0 H LEU A 7 4.237 6.474 -3.490 1.00 0.00 H new ATOM 0 HA LEU A 7 1.731 7.586 -2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.649 7.984 -1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.345 8.962 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 7 2.569 6.274 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.449 5.394 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.883 5.588 -0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.450 6.772 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.801 6.893 1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.732 8.334 1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.023 8.184 0.856 1.00 0.00 H new ATOM 131 N ASN A 8 1.750 9.601 -3.799 1.00 0.00 N ATOM 132 CA ASN A 8 1.714 10.770 -4.669 1.00 0.00 C ATOM 133 C ASN A 8 1.663 12.058 -3.852 1.00 0.00 C ATOM 134 O ASN A 8 0.626 12.409 -3.292 1.00 0.00 O ATOM 135 CB ASN A 8 0.508 10.696 -5.610 1.00 0.00 C ATOM 136 CG ASN A 8 0.916 10.682 -7.070 1.00 0.00 C ATOM 137 OD1 ASN A 8 0.954 11.722 -7.728 1.00 0.00 O ATOM 138 ND2 ASN A 8 1.224 9.496 -7.586 1.00 0.00 N ATOM 0 H ASN A 8 0.851 9.354 -3.385 1.00 0.00 H new ATOM 0 HA ASN A 8 2.628 10.777 -5.263 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.069 9.798 -5.388 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.146 11.548 -5.426 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.505 9.423 -8.564 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.179 8.659 -7.004 1.00 0.00 H new ATOM 145 N LEU A 9 2.791 12.760 -3.796 1.00 0.00 N ATOM 146 CA LEU A 9 2.875 14.012 -3.053 1.00 0.00 C ATOM 147 C LEU A 9 2.588 15.199 -3.965 1.00 0.00 C ATOM 148 O LEU A 9 2.511 15.049 -5.182 1.00 0.00 O ATOM 149 CB LEU A 9 4.259 14.163 -2.420 1.00 0.00 C ATOM 150 CG LEU A 9 4.558 13.205 -1.267 1.00 0.00 C ATOM 151 CD1 LEU A 9 5.905 13.524 -0.640 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.455 13.273 -0.221 1.00 0.00 C ATOM 0 H LEU A 9 3.658 12.483 -4.256 1.00 0.00 H new ATOM 0 HA LEU A 9 2.125 13.990 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.012 14.019 -3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.365 15.186 -2.058 1.00 0.00 H new ATOM 0 HG LEU A 9 4.597 12.191 -1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.099 12.831 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.688 13.426 -1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.895 14.544 -0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.683 12.585 0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.386 14.288 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.504 12.995 -0.676 1.00 0.00 H new ATOM 164 N LYS A 10 2.426 16.375 -3.368 1.00 0.00 N ATOM 165 CA LYS A 10 2.151 17.577 -4.129 1.00 0.00 C ATOM 166 C LYS A 10 3.446 18.261 -4.555 1.00 0.00 C ATOM 167 O LYS A 10 3.656 19.448 -4.289 1.00 0.00 O ATOM 168 CB LYS A 10 1.297 18.537 -3.296 1.00 0.00 C ATOM 169 CG LYS A 10 0.812 19.747 -4.080 1.00 0.00 C ATOM 170 CD LYS A 10 -0.616 19.559 -4.566 1.00 0.00 C ATOM 171 CE LYS A 10 -0.764 19.937 -6.033 1.00 0.00 C ATOM 172 NZ LYS A 10 -1.355 21.293 -6.205 1.00 0.00 N ATOM 0 H LYS A 10 2.481 16.516 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 10 1.603 17.297 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.435 17.998 -2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.877 18.877 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.870 20.636 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.469 19.916 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.915 18.520 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.289 20.168 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.213 19.904 -6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.393 19.202 -6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.438 21.510 -7.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.298 21.319 -5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.742 21.999 -5.749 1.00 0.00 H new ATOM 186 N GLN A 11 4.312 17.509 -5.222 1.00 0.00 N ATOM 187 CA GLN A 11 5.587 18.035 -5.687 1.00 0.00 C ATOM 188 C GLN A 11 6.342 16.986 -6.498 1.00 0.00 C ATOM 189 O GLN A 11 6.949 17.302 -7.522 1.00 0.00 O ATOM 190 CB GLN A 11 6.440 18.489 -4.500 1.00 0.00 C ATOM 191 CG GLN A 11 6.525 17.458 -3.385 1.00 0.00 C ATOM 192 CD GLN A 11 7.415 17.901 -2.243 1.00 0.00 C ATOM 193 OE1 GLN A 11 8.463 17.308 -1.988 1.00 0.00 O ATOM 194 NE2 GLN A 11 7.005 18.961 -1.550 1.00 0.00 N ATOM 0 H GLN A 11 4.153 16.528 -5.453 1.00 0.00 H new ATOM 0 HA GLN A 11 5.386 18.892 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.446 18.716 -4.852 1.00 0.00 H new ATOM 0 HB3 GLN A 11 6.026 19.414 -4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.524 17.259 -3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 11 6.903 16.520 -3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.129 19.423 -1.795 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.567 19.311 -0.774 1.00 0.00 H new ATOM 203 N ALA A 12 6.300 15.742 -6.035 1.00 0.00 N ATOM 204 CA ALA A 12 6.984 14.654 -6.719 1.00 0.00 C ATOM 205 C ALA A 12 6.295 13.322 -6.442 1.00 0.00 C ATOM 206 O ALA A 12 5.589 13.171 -5.443 1.00 0.00 O ATOM 207 CB ALA A 12 8.441 14.591 -6.293 1.00 0.00 C ATOM 0 H ALA A 12 5.800 15.463 -5.191 1.00 0.00 H new ATOM 0 HA ALA A 12 6.941 14.847 -7.791 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.937 13.772 -6.814 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.934 15.531 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.499 14.425 -5.217 1.00 0.00 H new ATOM 213 N LYS A 13 6.505 12.356 -7.327 1.00 0.00 N ATOM 214 CA LYS A 13 5.906 11.034 -7.176 1.00 0.00 C ATOM 215 C LYS A 13 6.933 10.017 -6.690 1.00 0.00 C ATOM 216 O LYS A 13 7.924 9.752 -7.371 1.00 0.00 O ATOM 217 CB LYS A 13 5.299 10.571 -8.502 1.00 0.00 C ATOM 218 CG LYS A 13 4.441 11.623 -9.183 1.00 0.00 C ATOM 219 CD LYS A 13 4.237 11.307 -10.657 1.00 0.00 C ATOM 220 CE LYS A 13 2.877 10.675 -10.908 1.00 0.00 C ATOM 221 NZ LYS A 13 2.340 11.038 -12.251 1.00 0.00 N ATOM 0 H LYS A 13 7.086 12.462 -8.158 1.00 0.00 H new ATOM 0 HA LYS A 13 5.117 11.107 -6.428 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.103 10.279 -9.177 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.694 9.682 -8.323 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.473 11.683 -8.685 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.913 12.600 -9.081 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.328 12.222 -11.242 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.022 10.632 -10.997 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.959 9.591 -10.830 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.178 10.998 -10.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.412 10.589 -12.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.238 12.071 -12.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.995 10.708 -12.988 1.00 0.00 H new ATOM 235 N GLU A 14 6.689 9.451 -5.517 1.00 0.00 N ATOM 236 CA GLU A 14 7.595 8.463 -4.942 1.00 0.00 C ATOM 237 C GLU A 14 6.914 7.105 -4.823 1.00 0.00 C ATOM 238 O GLU A 14 5.918 6.959 -4.114 1.00 0.00 O ATOM 239 CB GLU A 14 8.085 8.923 -3.569 1.00 0.00 C ATOM 240 CG GLU A 14 9.438 8.354 -3.181 1.00 0.00 C ATOM 241 CD GLU A 14 10.508 8.644 -4.222 1.00 0.00 C ATOM 242 OE1 GLU A 14 10.395 9.674 -4.919 1.00 0.00 O ATOM 243 OE2 GLU A 14 11.450 7.834 -4.337 1.00 0.00 O ATOM 0 H GLU A 14 5.871 9.658 -4.943 1.00 0.00 H new ATOM 0 HA GLU A 14 8.451 8.363 -5.609 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.142 10.011 -3.560 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.351 8.636 -2.816 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.744 8.773 -2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.350 7.276 -3.044 1.00 0.00 H new ATOM 250 N GLU A 15 7.454 6.114 -5.522 1.00 0.00 N ATOM 251 CA GLU A 15 6.894 4.766 -5.495 1.00 0.00 C ATOM 252 C GLU A 15 7.983 3.729 -5.218 1.00 0.00 C ATOM 253 O GLU A 15 9.143 3.925 -5.579 1.00 0.00 O ATOM 254 CB GLU A 15 6.200 4.451 -6.821 1.00 0.00 C ATOM 255 CG GLU A 15 6.989 4.897 -8.042 1.00 0.00 C ATOM 256 CD GLU A 15 6.418 4.351 -9.338 1.00 0.00 C ATOM 257 OE1 GLU A 15 5.392 4.885 -9.806 1.00 0.00 O ATOM 258 OE2 GLU A 15 6.998 3.387 -9.880 1.00 0.00 O ATOM 0 H GLU A 15 8.278 6.217 -6.114 1.00 0.00 H new ATOM 0 HA GLU A 15 6.160 4.721 -4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.026 3.377 -6.884 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.223 4.934 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.000 5.986 -8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.024 4.571 -7.940 1.00 0.00 H new ATOM 265 N ALA A 16 7.600 2.634 -4.576 1.00 0.00 N ATOM 266 CA ALA A 16 8.544 1.569 -4.251 1.00 0.00 C ATOM 267 C ALA A 16 7.835 0.229 -4.102 1.00 0.00 C ATOM 268 O ALA A 16 6.608 0.168 -4.032 1.00 0.00 O ATOM 269 CB ALA A 16 9.302 1.912 -2.978 1.00 0.00 C ATOM 0 H ALA A 16 6.643 2.458 -4.269 1.00 0.00 H new ATOM 0 HA ALA A 16 9.253 1.482 -5.074 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.003 1.111 -2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.850 2.844 -3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.597 2.028 -2.155 1.00 0.00 H new ATOM 275 N ILE A 17 8.618 -0.845 -4.051 1.00 0.00 N ATOM 276 CA ILE A 17 8.065 -2.187 -3.906 1.00 0.00 C ATOM 277 C ILE A 17 8.751 -2.937 -2.768 1.00 0.00 C ATOM 278 O ILE A 17 9.972 -2.878 -2.619 1.00 0.00 O ATOM 279 CB ILE A 17 8.208 -2.999 -5.209 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.514 -4.357 -5.071 1.00 0.00 C ATOM 281 CG2 ILE A 17 9.675 -3.180 -5.569 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.165 -4.418 -5.754 1.00 0.00 C ATOM 0 H ILE A 17 9.636 -0.812 -4.108 1.00 0.00 H new ATOM 0 HA ILE A 17 7.005 -2.074 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 17 7.725 -2.446 -6.015 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.159 -5.130 -5.489 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.387 -4.585 -4.013 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.755 -3.755 -6.491 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.138 -2.203 -5.709 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.184 -3.711 -4.765 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.731 -5.408 -5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.503 -3.668 -5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.287 -4.221 -6.819 1.00 0.00 H new ATOM 294 N LYS A 18 7.959 -3.637 -1.963 1.00 0.00 N ATOM 295 CA LYS A 18 8.488 -4.395 -0.832 1.00 0.00 C ATOM 296 C LYS A 18 8.099 -5.867 -0.937 1.00 0.00 C ATOM 297 O LYS A 18 7.329 -6.254 -1.815 1.00 0.00 O ATOM 298 CB LYS A 18 7.978 -3.812 0.489 1.00 0.00 C ATOM 299 CG LYS A 18 7.828 -2.298 0.483 1.00 0.00 C ATOM 300 CD LYS A 18 9.119 -1.602 0.886 1.00 0.00 C ATOM 301 CE LYS A 18 10.056 -1.436 -0.297 1.00 0.00 C ATOM 302 NZ LYS A 18 11.080 -0.381 -0.051 1.00 0.00 N ATOM 0 H LYS A 18 6.947 -3.696 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 18 9.575 -4.321 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.013 -4.261 0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.664 -4.095 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.531 -1.966 -0.512 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.030 -2.009 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.889 -0.624 1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.616 -2.178 1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.553 -2.384 -0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.478 -1.181 -1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.700 -0.299 -0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.607 0.529 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.649 -0.637 0.781 1.00 0.00 H new ATOM 316 N GLU A 19 8.642 -6.685 -0.039 1.00 0.00 N ATOM 317 CA GLU A 19 8.350 -8.115 -0.034 1.00 0.00 C ATOM 318 C GLU A 19 7.727 -8.545 1.290 1.00 0.00 C ATOM 319 O GLU A 19 8.367 -8.482 2.340 1.00 0.00 O ATOM 320 CB GLU A 19 9.631 -8.915 -0.293 1.00 0.00 C ATOM 321 CG GLU A 19 10.142 -8.798 -1.719 1.00 0.00 C ATOM 322 CD GLU A 19 11.618 -9.119 -1.836 1.00 0.00 C ATOM 323 OE1 GLU A 19 11.962 -10.317 -1.924 1.00 0.00 O ATOM 324 OE2 GLU A 19 12.433 -8.172 -1.837 1.00 0.00 O ATOM 0 H GLU A 19 9.285 -6.383 0.693 1.00 0.00 H new ATOM 0 HA GLU A 19 7.632 -8.316 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.407 -8.574 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.446 -9.965 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.575 -9.472 -2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.964 -7.786 -2.083 1.00 0.00 H new ATOM 331 N LEU A 20 6.476 -8.988 1.230 1.00 0.00 N ATOM 332 CA LEU A 20 5.760 -9.437 2.420 1.00 0.00 C ATOM 333 C LEU A 20 4.968 -10.708 2.121 1.00 0.00 C ATOM 334 O LEU A 20 5.152 -11.330 1.076 1.00 0.00 O ATOM 335 CB LEU A 20 4.826 -8.335 2.924 1.00 0.00 C ATOM 336 CG LEU A 20 5.507 -6.994 3.224 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.776 -5.852 2.532 1.00 0.00 C ATOM 338 CD2 LEU A 20 5.576 -6.753 4.725 1.00 0.00 C ATOM 0 H LEU A 20 5.935 -9.046 0.367 1.00 0.00 H new ATOM 0 HA LEU A 20 6.489 -9.660 3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.047 -8.171 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.332 -8.685 3.830 1.00 0.00 H new ATOM 0 HG LEU A 20 6.524 -7.034 2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.276 -4.910 2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.782 -6.016 1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.746 -5.811 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.062 -5.797 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.567 -6.737 5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.148 -7.553 5.196 1.00 0.00 H new ATOM 350 N VAL A 21 4.093 -11.096 3.045 1.00 0.00 N ATOM 351 CA VAL A 21 3.285 -12.299 2.867 1.00 0.00 C ATOM 352 C VAL A 21 1.793 -11.976 2.851 1.00 0.00 C ATOM 353 O VAL A 21 1.059 -12.442 1.977 1.00 0.00 O ATOM 354 CB VAL A 21 3.561 -13.332 3.977 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.960 -13.908 3.832 1.00 0.00 C ATOM 356 CG2 VAL A 21 3.372 -12.708 5.352 1.00 0.00 C ATOM 0 H VAL A 21 3.926 -10.598 3.920 1.00 0.00 H new ATOM 0 HA VAL A 21 3.569 -12.722 1.903 1.00 0.00 H new ATOM 0 HB VAL A 21 2.844 -14.147 3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.138 -14.636 4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.053 -14.397 2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.693 -13.105 3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.572 -13.454 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.061 -11.872 5.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.347 -12.350 5.451 1.00 0.00 H new ATOM 366 N ASP A 22 1.350 -11.178 3.815 1.00 0.00 N ATOM 367 CA ASP A 22 -0.055 -10.798 3.907 1.00 0.00 C ATOM 368 C ASP A 22 -0.209 -9.281 3.901 1.00 0.00 C ATOM 369 O ASP A 22 0.759 -8.551 4.114 1.00 0.00 O ATOM 370 CB ASP A 22 -0.682 -11.383 5.173 1.00 0.00 C ATOM 371 CG ASP A 22 -2.195 -11.282 5.172 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.817 -11.726 4.184 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.757 -10.761 6.158 1.00 0.00 O ATOM 0 H ASP A 22 1.943 -10.781 4.544 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.573 -11.200 3.036 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.391 -12.429 5.269 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.287 -10.861 6.045 1.00 0.00 H new ATOM 378 N ALA A 23 -1.429 -8.810 3.657 1.00 0.00 N ATOM 379 CA ALA A 23 -1.696 -7.378 3.624 1.00 0.00 C ATOM 380 C ALA A 23 -1.687 -6.787 5.025 1.00 0.00 C ATOM 381 O ALA A 23 -1.154 -5.700 5.244 1.00 0.00 O ATOM 382 CB ALA A 23 -3.016 -7.091 2.935 1.00 0.00 C ATOM 0 H ALA A 23 -2.244 -9.397 3.480 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.899 -6.904 3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.194 -6.016 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.981 -7.465 1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.823 -7.586 3.475 1.00 0.00 H new ATOM 388 N ALA A 24 -2.271 -7.508 5.984 1.00 0.00 N ATOM 389 CA ALA A 24 -2.307 -7.040 7.362 1.00 0.00 C ATOM 390 C ALA A 24 -0.915 -6.600 7.794 1.00 0.00 C ATOM 391 O ALA A 24 -0.725 -5.494 8.306 1.00 0.00 O ATOM 392 CB ALA A 24 -2.829 -8.133 8.281 1.00 0.00 C ATOM 0 H ALA A 24 -2.721 -8.410 5.829 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.983 -6.187 7.428 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.849 -7.766 9.307 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.837 -8.414 7.976 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.175 -9.003 8.219 1.00 0.00 H new ATOM 398 N THR A 25 0.059 -7.464 7.549 1.00 0.00 N ATOM 399 CA THR A 25 1.439 -7.164 7.877 1.00 0.00 C ATOM 400 C THR A 25 1.961 -6.086 6.943 1.00 0.00 C ATOM 401 O THR A 25 2.644 -5.155 7.371 1.00 0.00 O ATOM 402 CB THR A 25 2.304 -8.427 7.784 1.00 0.00 C ATOM 403 OG1 THR A 25 2.201 -9.193 8.970 1.00 0.00 O ATOM 404 CG2 THR A 25 3.778 -8.145 7.549 1.00 0.00 C ATOM 0 H THR A 25 -0.084 -8.380 7.123 1.00 0.00 H new ATOM 0 HA THR A 25 1.489 -6.799 8.903 1.00 0.00 H new ATOM 0 HB THR A 25 1.917 -8.970 6.922 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.758 -9.995 8.891 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.324 -9.087 7.495 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.899 -7.600 6.613 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.169 -7.545 8.371 1.00 0.00 H new ATOM 412 N ALA A 26 1.622 -6.205 5.659 1.00 0.00 N ATOM 413 CA ALA A 26 2.047 -5.219 4.679 1.00 0.00 C ATOM 414 C ALA A 26 1.677 -3.831 5.176 1.00 0.00 C ATOM 415 O ALA A 26 2.519 -2.939 5.268 1.00 0.00 O ATOM 416 CB ALA A 26 1.409 -5.499 3.327 1.00 0.00 C ATOM 0 H ALA A 26 1.060 -6.968 5.281 1.00 0.00 H new ATOM 0 HA ALA A 26 3.128 -5.276 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.739 -4.750 2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.706 -6.490 2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.324 -5.458 3.421 1.00 0.00 H new ATOM 422 N GLU A 27 0.406 -3.677 5.526 1.00 0.00 N ATOM 423 CA GLU A 27 -0.108 -2.428 6.055 1.00 0.00 C ATOM 424 C GLU A 27 0.758 -1.943 7.205 1.00 0.00 C ATOM 425 O GLU A 27 0.974 -0.745 7.376 1.00 0.00 O ATOM 426 CB GLU A 27 -1.543 -2.625 6.543 1.00 0.00 C ATOM 427 CG GLU A 27 -2.588 -2.471 5.448 1.00 0.00 C ATOM 428 CD GLU A 27 -3.632 -1.423 5.779 1.00 0.00 C ATOM 429 OE1 GLU A 27 -3.264 -0.238 5.924 1.00 0.00 O ATOM 430 OE2 GLU A 27 -4.821 -1.787 5.897 1.00 0.00 O ATOM 0 H GLU A 27 -0.293 -4.416 5.450 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.092 -1.680 5.262 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.635 -3.618 6.983 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.750 -1.905 7.335 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.093 -2.203 4.514 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.080 -3.429 5.284 1.00 0.00 H new ATOM 437 N LYS A 28 1.265 -2.887 7.992 1.00 0.00 N ATOM 438 CA LYS A 28 2.120 -2.546 9.122 1.00 0.00 C ATOM 439 C LYS A 28 3.398 -1.890 8.619 1.00 0.00 C ATOM 440 O LYS A 28 3.784 -0.813 9.075 1.00 0.00 O ATOM 441 CB LYS A 28 2.455 -3.798 9.935 1.00 0.00 C ATOM 442 CG LYS A 28 2.733 -3.514 11.402 1.00 0.00 C ATOM 443 CD LYS A 28 4.150 -3.007 11.615 1.00 0.00 C ATOM 444 CE LYS A 28 5.173 -4.119 11.447 1.00 0.00 C ATOM 445 NZ LYS A 28 5.757 -4.541 12.751 1.00 0.00 N ATOM 0 H LYS A 28 1.100 -3.886 7.869 1.00 0.00 H new ATOM 0 HA LYS A 28 1.589 -1.847 9.768 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.626 -4.502 9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.326 -4.284 9.496 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.022 -2.775 11.771 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.580 -4.422 11.985 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.361 -2.207 10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.238 -2.579 12.614 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.701 -4.976 10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.970 -3.781 10.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.449 -5.301 12.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.230 -3.730 13.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.000 -4.888 13.374 1.00 0.00 H new ATOM 459 N TYR A 29 4.042 -2.548 7.664 1.00 0.00 N ATOM 460 CA TYR A 29 5.271 -2.043 7.073 1.00 0.00 C ATOM 461 C TYR A 29 4.984 -0.854 6.161 1.00 0.00 C ATOM 462 O TYR A 29 5.438 0.262 6.411 1.00 0.00 O ATOM 463 CB TYR A 29 5.955 -3.153 6.273 1.00 0.00 C ATOM 464 CG TYR A 29 7.272 -2.732 5.663 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.306 -1.852 4.591 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.476 -3.212 6.157 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.501 -1.461 4.026 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.681 -2.826 5.601 1.00 0.00 C ATOM 469 CZ TYR A 29 9.687 -1.949 4.536 1.00 0.00 C ATOM 470 OH TYR A 29 10.885 -1.561 3.978 1.00 0.00 O ATOM 0 H TYR A 29 3.729 -3.440 7.281 1.00 0.00 H new ATOM 0 HA TYR A 29 5.930 -1.713 7.876 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.123 -4.010 6.926 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.285 -3.484 5.479 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.379 -1.466 4.192 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.472 -3.899 6.990 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.509 -0.777 3.190 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.610 -3.208 5.997 1.00 0.00 H new ATOM 0 HH TYR A 29 11.623 -1.994 4.455 1.00 0.00 H new ATOM 480 N PHE A 30 4.231 -1.116 5.097 1.00 0.00 N ATOM 481 CA PHE A 30 3.871 -0.092 4.121 1.00 0.00 C ATOM 482 C PHE A 30 3.421 1.205 4.795 1.00 0.00 C ATOM 483 O PHE A 30 3.918 2.283 4.468 1.00 0.00 O ATOM 484 CB PHE A 30 2.770 -0.624 3.191 1.00 0.00 C ATOM 485 CG PHE A 30 3.246 -1.048 1.820 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.530 -0.743 1.370 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.406 -1.760 0.976 1.00 0.00 C ATOM 488 CE1 PHE A 30 4.954 -1.139 0.119 1.00 0.00 C ATOM 489 CE2 PHE A 30 2.831 -2.159 -0.277 1.00 0.00 C ATOM 490 CZ PHE A 30 4.105 -1.849 -0.705 1.00 0.00 C ATOM 0 H PHE A 30 3.854 -2.040 4.887 1.00 0.00 H new ATOM 0 HA PHE A 30 4.760 0.140 3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.288 -1.475 3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.010 0.148 3.073 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.201 -0.189 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.406 -2.006 1.303 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.951 -0.893 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.165 -2.714 -0.921 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.438 -2.162 -1.684 1.00 0.00 H new ATOM 500 N LYS A 31 2.486 1.103 5.734 1.00 0.00 N ATOM 501 CA LYS A 31 1.990 2.282 6.436 1.00 0.00 C ATOM 502 C LYS A 31 3.120 2.980 7.187 1.00 0.00 C ATOM 503 O LYS A 31 3.216 4.207 7.179 1.00 0.00 O ATOM 504 CB LYS A 31 0.873 1.903 7.409 1.00 0.00 C ATOM 505 CG LYS A 31 0.121 3.099 7.970 1.00 0.00 C ATOM 506 CD LYS A 31 -1.293 2.723 8.387 1.00 0.00 C ATOM 507 CE LYS A 31 -2.317 3.710 7.842 1.00 0.00 C ATOM 508 NZ LYS A 31 -3.627 3.058 7.572 1.00 0.00 N ATOM 0 H LYS A 31 2.059 0.224 6.025 1.00 0.00 H new ATOM 0 HA LYS A 31 1.588 2.970 5.692 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.167 1.247 6.900 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.300 1.333 8.234 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.660 3.499 8.829 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.082 3.890 7.221 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.525 1.721 8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.357 2.694 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.456 4.521 8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.937 4.157 6.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.296 3.763 7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.500 2.301 6.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.002 2.654 8.454 1.00 0.00 H new ATOM 522 N LEU A 32 3.976 2.192 7.832 1.00 0.00 N ATOM 523 CA LEU A 32 5.100 2.743 8.582 1.00 0.00 C ATOM 524 C LEU A 32 6.048 3.502 7.655 1.00 0.00 C ATOM 525 O LEU A 32 6.724 4.441 8.078 1.00 0.00 O ATOM 526 CB LEU A 32 5.852 1.627 9.309 1.00 0.00 C ATOM 527 CG LEU A 32 5.822 1.720 10.837 1.00 0.00 C ATOM 528 CD1 LEU A 32 4.851 0.705 11.413 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.217 1.511 11.415 1.00 0.00 C ATOM 0 H LEU A 32 3.913 1.174 7.850 1.00 0.00 H new ATOM 0 HA LEU A 32 4.708 3.442 9.321 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.429 0.668 9.009 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.891 1.634 8.979 1.00 0.00 H new ATOM 0 HG LEU A 32 5.482 2.718 11.113 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.843 0.785 12.500 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.850 0.899 11.027 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.162 -0.300 11.126 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.175 1.581 12.502 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.586 0.526 11.129 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.890 2.277 11.028 1.00 0.00 H new ATOM 541 N TYR A 33 6.094 3.088 6.392 1.00 0.00 N ATOM 542 CA TYR A 33 6.959 3.725 5.409 1.00 0.00 C ATOM 543 C TYR A 33 6.385 5.071 4.974 1.00 0.00 C ATOM 544 O TYR A 33 7.036 6.106 5.104 1.00 0.00 O ATOM 545 CB TYR A 33 7.133 2.806 4.193 1.00 0.00 C ATOM 546 CG TYR A 33 7.765 3.485 2.998 1.00 0.00 C ATOM 547 CD1 TYR A 33 7.007 4.282 2.151 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.117 3.330 2.722 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.580 4.903 1.056 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.696 3.949 1.631 1.00 0.00 C ATOM 551 CZ TYR A 33 8.924 4.732 0.800 1.00 0.00 C ATOM 552 OH TYR A 33 9.497 5.353 -0.286 1.00 0.00 O ATOM 0 H TYR A 33 5.541 2.313 6.027 1.00 0.00 H new ATOM 0 HA TYR A 33 7.933 3.901 5.866 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.747 1.952 4.480 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.158 2.415 3.903 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.954 4.419 2.350 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.725 2.716 3.370 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.978 5.519 0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.749 3.820 1.430 1.00 0.00 H new ATOM 0 HH TYR A 33 10.451 5.131 -0.324 1.00 0.00 H new ATOM 562 N ALA A 34 5.164 5.044 4.453 1.00 0.00 N ATOM 563 CA ALA A 34 4.502 6.258 3.991 1.00 0.00 C ATOM 564 C ALA A 34 4.405 7.296 5.106 1.00 0.00 C ATOM 565 O ALA A 34 4.435 8.499 4.851 1.00 0.00 O ATOM 566 CB ALA A 34 3.120 5.925 3.455 1.00 0.00 C ATOM 0 H ALA A 34 4.612 4.194 4.340 1.00 0.00 H new ATOM 0 HA ALA A 34 5.102 6.688 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.633 6.838 3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.211 5.228 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.523 5.470 4.245 1.00 0.00 H new ATOM 572 N ASN A 35 4.287 6.819 6.342 1.00 0.00 N ATOM 573 CA ASN A 35 4.179 7.707 7.496 1.00 0.00 C ATOM 574 C ASN A 35 5.518 8.367 7.811 1.00 0.00 C ATOM 575 O ASN A 35 5.566 9.527 8.225 1.00 0.00 O ATOM 576 CB ASN A 35 3.685 6.928 8.717 1.00 0.00 C ATOM 577 CG ASN A 35 3.393 7.831 9.898 1.00 0.00 C ATOM 578 OD1 ASN A 35 4.100 8.812 10.134 1.00 0.00 O ATOM 579 ND2 ASN A 35 2.349 7.505 10.651 1.00 0.00 N ATOM 0 H ASN A 35 4.264 5.825 6.570 1.00 0.00 H new ATOM 0 HA ASN A 35 3.460 8.489 7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 35 2.783 6.377 8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.436 6.191 9.003 1.00 0.00 H new ATOM 0 HD21 ASN A 35 2.106 8.076 11.461 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.790 6.684 10.420 1.00 0.00 H new ATOM 586 N ALA A 36 6.603 7.625 7.619 1.00 0.00 N ATOM 587 CA ALA A 36 7.939 8.143 7.889 1.00 0.00 C ATOM 588 C ALA A 36 8.527 8.835 6.666 1.00 0.00 C ATOM 589 O ALA A 36 8.939 9.993 6.732 1.00 0.00 O ATOM 590 CB ALA A 36 8.855 7.020 8.352 1.00 0.00 C ATOM 0 H ALA A 36 6.584 6.664 7.278 1.00 0.00 H new ATOM 0 HA ALA A 36 7.856 8.885 8.683 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.849 7.420 8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.454 6.576 9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.919 6.258 7.575 1.00 0.00 H new ATOM 596 N LYS A 37 8.569 8.116 5.550 1.00 0.00 N ATOM 597 CA LYS A 37 9.114 8.657 4.307 1.00 0.00 C ATOM 598 C LYS A 37 8.398 9.941 3.898 1.00 0.00 C ATOM 599 O LYS A 37 8.949 11.035 4.018 1.00 0.00 O ATOM 600 CB LYS A 37 9.009 7.619 3.188 1.00 0.00 C ATOM 601 CG LYS A 37 10.345 7.277 2.549 1.00 0.00 C ATOM 602 CD LYS A 37 11.161 6.344 3.431 1.00 0.00 C ATOM 603 CE LYS A 37 12.588 6.205 2.926 1.00 0.00 C ATOM 604 NZ LYS A 37 13.306 5.079 3.588 1.00 0.00 N ATOM 0 H LYS A 37 8.232 7.156 5.479 1.00 0.00 H new ATOM 0 HA LYS A 37 10.164 8.896 4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.564 6.708 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.333 7.993 2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.177 6.808 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.908 8.193 2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.171 6.724 4.453 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.687 5.363 3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.577 6.045 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.128 7.135 3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.275 5.019 3.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.339 5.244 4.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.805 4.188 3.397 1.00 0.00 H new ATOM 618 N THR A 38 7.169 9.802 3.413 1.00 0.00 N ATOM 619 CA THR A 38 6.382 10.954 2.983 1.00 0.00 C ATOM 620 C THR A 38 5.251 11.235 3.975 1.00 0.00 C ATOM 621 O THR A 38 5.318 10.823 5.133 1.00 0.00 O ATOM 622 CB THR A 38 5.821 10.710 1.579 1.00 0.00 C ATOM 623 OG1 THR A 38 4.937 9.603 1.576 1.00 0.00 O ATOM 624 CG2 THR A 38 6.896 10.443 0.547 1.00 0.00 C ATOM 0 H THR A 38 6.696 8.905 3.307 1.00 0.00 H new ATOM 0 HA THR A 38 7.030 11.830 2.953 1.00 0.00 H new ATOM 0 HB THR A 38 5.300 11.629 1.311 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.297 8.898 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.433 10.278 -0.426 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.566 11.301 0.490 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.464 9.558 0.833 1.00 0.00 H new ATOM 632 N VAL A 39 4.209 11.940 3.525 1.00 0.00 N ATOM 633 CA VAL A 39 3.081 12.262 4.391 1.00 0.00 C ATOM 634 C VAL A 39 1.942 11.265 4.206 1.00 0.00 C ATOM 635 O VAL A 39 1.856 10.587 3.185 1.00 0.00 O ATOM 636 CB VAL A 39 2.556 13.688 4.123 1.00 0.00 C ATOM 637 CG1 VAL A 39 2.041 13.813 2.696 1.00 0.00 C ATOM 638 CG2 VAL A 39 1.471 14.055 5.122 1.00 0.00 C ATOM 0 H VAL A 39 4.127 12.295 2.572 1.00 0.00 H new ATOM 0 HA VAL A 39 3.443 12.205 5.418 1.00 0.00 H new ATOM 0 HB VAL A 39 3.384 14.386 4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.676 14.826 2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.850 13.599 1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.228 13.104 2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.114 15.064 4.917 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.643 13.352 5.034 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.877 14.013 6.133 1.00 0.00 H new ATOM 648 N GLU A 40 1.071 11.181 5.205 1.00 0.00 N ATOM 649 CA GLU A 40 -0.064 10.266 5.158 1.00 0.00 C ATOM 650 C GLU A 40 -1.333 10.989 4.716 1.00 0.00 C ATOM 651 O GLU A 40 -1.804 11.898 5.394 1.00 0.00 O ATOM 652 CB GLU A 40 -0.281 9.623 6.530 1.00 0.00 C ATOM 653 CG GLU A 40 -0.600 8.136 6.461 1.00 0.00 C ATOM 654 CD GLU A 40 0.506 7.274 7.032 1.00 0.00 C ATOM 655 OE1 GLU A 40 1.586 7.198 6.403 1.00 0.00 O ATOM 656 OE2 GLU A 40 0.299 6.676 8.108 1.00 0.00 O ATOM 0 H GLU A 40 1.129 11.736 6.059 1.00 0.00 H new ATOM 0 HA GLU A 40 0.159 9.488 4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.614 9.767 7.135 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.096 10.138 7.039 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.524 7.941 7.005 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.776 7.854 5.423 1.00 0.00 H new ATOM 663 N GLY A 41 -1.875 10.577 3.575 1.00 0.00 N ATOM 664 CA GLY A 41 -3.082 11.188 3.062 1.00 0.00 C ATOM 665 C GLY A 41 -4.134 10.167 2.675 1.00 0.00 C ATOM 666 O GLY A 41 -4.292 9.150 3.349 1.00 0.00 O ATOM 0 H GLY A 41 -1.496 9.828 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.493 11.860 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.835 11.797 2.192 1.00 0.00 H new ATOM 670 N VAL A 42 -4.849 10.431 1.585 1.00 0.00 N ATOM 671 CA VAL A 42 -5.872 9.507 1.117 1.00 0.00 C ATOM 672 C VAL A 42 -5.271 8.168 0.768 1.00 0.00 C ATOM 673 O VAL A 42 -4.202 8.093 0.162 1.00 0.00 O ATOM 674 CB VAL A 42 -6.625 10.066 -0.104 1.00 0.00 C ATOM 675 CG1 VAL A 42 -5.670 10.295 -1.258 1.00 0.00 C ATOM 676 CG2 VAL A 42 -7.758 9.137 -0.510 1.00 0.00 C ATOM 0 H VAL A 42 -4.739 11.270 1.015 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.583 9.379 1.933 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.062 11.026 0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -6.220 10.690 -2.112 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.902 11.009 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.200 9.351 -1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.276 9.552 -1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -7.352 8.158 -0.765 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.459 9.034 0.318 1.00 0.00 H new ATOM 686 N TRP A 43 -5.953 7.110 1.173 1.00 0.00 N ATOM 687 CA TRP A 43 -5.487 5.754 0.937 1.00 0.00 C ATOM 688 C TRP A 43 -6.353 5.040 -0.095 1.00 0.00 C ATOM 689 O TRP A 43 -7.583 5.072 -0.022 1.00 0.00 O ATOM 690 CB TRP A 43 -5.501 4.989 2.256 1.00 0.00 C ATOM 691 CG TRP A 43 -4.282 5.222 3.094 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.052 6.276 3.932 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.124 4.385 3.176 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.823 6.145 4.529 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.235 4.989 4.081 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.759 3.180 2.572 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -0.998 4.431 4.396 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.532 2.628 2.883 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.665 3.250 3.789 1.00 0.00 C ATOM 0 H TRP A 43 -6.841 7.166 1.672 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.472 5.796 0.541 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.384 5.278 2.825 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.591 3.923 2.048 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.737 7.093 4.100 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.414 6.799 5.196 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.423 2.690 1.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.327 4.912 5.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.236 1.699 2.419 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.286 2.789 4.014 1.00 0.00 H new ATOM 710 N THR A 44 -5.701 4.385 -1.049 1.00 0.00 N ATOM 711 CA THR A 44 -6.402 3.650 -2.095 1.00 0.00 C ATOM 712 C THR A 44 -5.715 2.313 -2.351 1.00 0.00 C ATOM 713 O THR A 44 -4.618 2.263 -2.905 1.00 0.00 O ATOM 714 CB THR A 44 -6.454 4.469 -3.387 1.00 0.00 C ATOM 715 OG1 THR A 44 -5.977 5.785 -3.170 1.00 0.00 O ATOM 716 CG2 THR A 44 -7.847 4.574 -3.973 1.00 0.00 C ATOM 0 H THR A 44 -4.684 4.348 -1.119 1.00 0.00 H new ATOM 0 HA THR A 44 -7.423 3.465 -1.760 1.00 0.00 H new ATOM 0 HB THR A 44 -5.819 3.933 -4.093 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.998 5.775 -3.126 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.814 5.167 -4.887 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.222 3.576 -4.201 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.509 5.054 -3.253 1.00 0.00 H new ATOM 724 N TYR A 45 -6.359 1.231 -1.932 1.00 0.00 N ATOM 725 CA TYR A 45 -5.801 -0.105 -2.106 1.00 0.00 C ATOM 726 C TYR A 45 -6.229 -0.718 -3.435 1.00 0.00 C ATOM 727 O TYR A 45 -7.322 -0.453 -3.933 1.00 0.00 O ATOM 728 CB TYR A 45 -6.235 -1.014 -0.953 1.00 0.00 C ATOM 729 CG TYR A 45 -5.696 -2.423 -1.058 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.338 -2.658 -1.240 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.544 -3.520 -0.972 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.843 -3.943 -1.334 1.00 0.00 C ATOM 733 CE2 TYR A 45 -6.058 -4.807 -1.064 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.706 -5.015 -1.247 1.00 0.00 C ATOM 735 OH TYR A 45 -4.215 -6.299 -1.342 1.00 0.00 O ATOM 0 H TYR A 45 -7.268 1.252 -1.469 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.715 -0.014 -2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.903 -0.576 -0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.324 -1.052 -0.921 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.659 -1.821 -1.309 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.603 -3.362 -0.831 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.785 -4.108 -1.475 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.732 -5.648 -0.993 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.953 -6.938 -1.260 1.00 0.00 H new ATOM 745 N LYS A 46 -5.354 -1.547 -3.997 1.00 0.00 N ATOM 746 CA LYS A 46 -5.630 -2.212 -5.263 1.00 0.00 C ATOM 747 C LYS A 46 -5.615 -3.727 -5.085 1.00 0.00 C ATOM 748 O LYS A 46 -4.616 -4.298 -4.646 1.00 0.00 O ATOM 749 CB LYS A 46 -4.602 -1.799 -6.319 1.00 0.00 C ATOM 750 CG LYS A 46 -4.629 -0.315 -6.649 1.00 0.00 C ATOM 751 CD LYS A 46 -5.118 -0.067 -8.063 1.00 0.00 C ATOM 752 CE LYS A 46 -5.697 1.333 -8.217 1.00 0.00 C ATOM 753 NZ LYS A 46 -6.952 1.326 -9.018 1.00 0.00 N ATOM 0 H LYS A 46 -4.445 -1.774 -3.593 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.621 -1.909 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.605 -2.066 -5.967 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.782 -2.369 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.277 0.204 -5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.629 0.103 -6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.293 -0.199 -8.763 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.877 -0.806 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.897 1.754 -7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.963 1.980 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.316 2.297 -9.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.756 0.947 -9.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.661 0.729 -8.547 1.00 0.00 H new ATOM 767 N ASP A 47 -6.729 -4.370 -5.425 1.00 0.00 N ATOM 768 CA ASP A 47 -6.843 -5.821 -5.298 1.00 0.00 C ATOM 769 C ASP A 47 -6.529 -6.512 -6.615 1.00 0.00 C ATOM 770 O ASP A 47 -7.142 -7.522 -6.958 1.00 0.00 O ATOM 771 CB ASP A 47 -8.252 -6.221 -4.819 1.00 0.00 C ATOM 772 CG ASP A 47 -9.335 -5.285 -5.321 1.00 0.00 C ATOM 773 OD1 ASP A 47 -9.229 -4.827 -6.479 1.00 0.00 O ATOM 774 OD2 ASP A 47 -10.289 -5.019 -4.566 1.00 0.00 O ATOM 0 H ASP A 47 -7.564 -3.911 -5.790 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.114 -6.144 -4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.470 -7.234 -5.156 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.269 -6.236 -3.729 1.00 0.00 H new ATOM 779 N GLU A 48 -5.566 -5.964 -7.347 1.00 0.00 N ATOM 780 CA GLU A 48 -5.168 -6.532 -8.630 1.00 0.00 C ATOM 781 C GLU A 48 -3.922 -7.391 -8.476 1.00 0.00 C ATOM 782 O GLU A 48 -3.704 -8.339 -9.230 1.00 0.00 O ATOM 783 CB GLU A 48 -4.912 -5.420 -9.653 1.00 0.00 C ATOM 784 CG GLU A 48 -6.172 -4.924 -10.342 1.00 0.00 C ATOM 785 CD GLU A 48 -5.977 -3.578 -11.014 1.00 0.00 C ATOM 786 OE1 GLU A 48 -5.699 -2.594 -10.302 1.00 0.00 O ATOM 787 OE2 GLU A 48 -6.106 -3.512 -12.256 1.00 0.00 O ATOM 0 H GLU A 48 -5.047 -5.129 -7.075 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.983 -7.161 -8.988 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.428 -4.582 -9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.215 -5.786 -10.408 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.487 -5.655 -11.086 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.976 -4.848 -9.610 1.00 0.00 H new ATOM 794 N THR A 49 -3.100 -7.051 -7.485 1.00 0.00 N ATOM 795 CA THR A 49 -1.871 -7.788 -7.224 1.00 0.00 C ATOM 796 C THR A 49 -1.205 -7.273 -5.951 1.00 0.00 C ATOM 797 O THR A 49 0.020 -7.194 -5.867 1.00 0.00 O ATOM 798 CB THR A 49 -0.910 -7.661 -8.402 1.00 0.00 C ATOM 799 OG1 THR A 49 0.281 -8.388 -8.159 1.00 0.00 O ATOM 800 CG2 THR A 49 -0.521 -6.230 -8.706 1.00 0.00 C ATOM 0 H THR A 49 -3.265 -6.269 -6.851 1.00 0.00 H new ATOM 0 HA THR A 49 -2.124 -8.840 -7.091 1.00 0.00 H new ATOM 0 HB THR A 49 -1.450 -8.063 -9.259 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.639 -8.145 -7.280 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.164 -6.211 -9.554 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.414 -5.654 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.032 -5.793 -7.835 1.00 0.00 H new ATOM 808 N LYS A 50 -2.024 -6.924 -4.961 1.00 0.00 N ATOM 809 CA LYS A 50 -1.519 -6.414 -3.691 1.00 0.00 C ATOM 810 C LYS A 50 -0.718 -5.134 -3.903 1.00 0.00 C ATOM 811 O LYS A 50 0.512 -5.145 -3.869 1.00 0.00 O ATOM 812 CB LYS A 50 -0.650 -7.469 -3.003 1.00 0.00 C ATOM 813 CG LYS A 50 -1.448 -8.591 -2.362 1.00 0.00 C ATOM 814 CD LYS A 50 -1.523 -9.810 -3.267 1.00 0.00 C ATOM 815 CE LYS A 50 -2.779 -10.626 -3.006 1.00 0.00 C ATOM 816 NZ LYS A 50 -3.404 -11.102 -4.271 1.00 0.00 N ATOM 0 H LYS A 50 -3.041 -6.986 -5.015 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.372 -6.186 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.037 -7.895 -3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.042 -6.985 -2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.989 -8.869 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.456 -8.240 -2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.506 -9.491 -4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.644 -10.435 -3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.532 -11.482 -2.378 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.496 -10.021 -2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.257 -11.654 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.663 -10.284 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.729 -11.700 -4.788 1.00 0.00 H new ATOM 830 N THR A 51 -1.425 -4.028 -4.122 1.00 0.00 N ATOM 831 CA THR A 51 -0.769 -2.743 -4.342 1.00 0.00 C ATOM 832 C THR A 51 -1.516 -1.610 -3.641 1.00 0.00 C ATOM 833 O THR A 51 -2.707 -1.404 -3.865 1.00 0.00 O ATOM 834 CB THR A 51 -0.665 -2.448 -5.838 1.00 0.00 C ATOM 835 OG1 THR A 51 -0.005 -3.504 -6.514 1.00 0.00 O ATOM 836 CG2 THR A 51 0.081 -1.169 -6.145 1.00 0.00 C ATOM 0 H THR A 51 -2.444 -3.996 -4.152 1.00 0.00 H new ATOM 0 HA THR A 51 0.233 -2.805 -3.917 1.00 0.00 H new ATOM 0 HB THR A 51 -1.694 -2.341 -6.183 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.050 -3.296 -7.470 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.118 -1.020 -7.224 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.433 -0.328 -5.680 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.096 -1.237 -5.753 1.00 0.00 H new ATOM 844 N PHE A 52 -0.796 -0.875 -2.800 1.00 0.00 N ATOM 845 CA PHE A 52 -1.376 0.248 -2.069 1.00 0.00 C ATOM 846 C PHE A 52 -1.147 1.553 -2.826 1.00 0.00 C ATOM 847 O PHE A 52 -0.157 1.700 -3.544 1.00 0.00 O ATOM 848 CB PHE A 52 -0.766 0.345 -0.670 1.00 0.00 C ATOM 849 CG PHE A 52 -1.317 -0.663 0.299 1.00 0.00 C ATOM 850 CD1 PHE A 52 -0.920 -1.987 0.244 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.233 -0.279 1.267 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.425 -2.913 1.137 1.00 0.00 C ATOM 853 CE2 PHE A 52 -2.741 -1.200 2.164 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.335 -2.520 2.099 1.00 0.00 C ATOM 0 H PHE A 52 0.192 -1.037 -2.607 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.449 0.078 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.313 0.213 -0.744 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.939 1.347 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.208 -2.300 -0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.553 0.751 1.321 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.108 -3.944 1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.453 -0.889 2.914 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.729 -3.242 2.799 1.00 0.00 H new ATOM 864 N THR A 53 -2.065 2.501 -2.664 1.00 0.00 N ATOM 865 CA THR A 53 -1.955 3.791 -3.338 1.00 0.00 C ATOM 866 C THR A 53 -2.467 4.920 -2.447 1.00 0.00 C ATOM 867 O THR A 53 -3.665 5.207 -2.420 1.00 0.00 O ATOM 868 CB THR A 53 -2.735 3.771 -4.651 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.398 2.628 -5.417 1.00 0.00 O ATOM 870 CG2 THR A 53 -2.486 4.991 -5.513 1.00 0.00 C ATOM 0 H THR A 53 -2.891 2.401 -2.074 1.00 0.00 H new ATOM 0 HA THR A 53 -0.901 3.971 -3.550 1.00 0.00 H new ATOM 0 HB THR A 53 -3.786 3.757 -4.363 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.909 2.632 -6.253 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.070 4.914 -6.430 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.782 5.888 -4.969 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.426 5.051 -5.761 1.00 0.00 H new ATOM 878 N VAL A 54 -1.554 5.560 -1.725 1.00 0.00 N ATOM 879 CA VAL A 54 -1.916 6.663 -0.836 1.00 0.00 C ATOM 880 C VAL A 54 -1.265 7.964 -1.297 1.00 0.00 C ATOM 881 O VAL A 54 -0.097 7.983 -1.677 1.00 0.00 O ATOM 882 CB VAL A 54 -1.498 6.373 0.620 1.00 0.00 C ATOM 883 CG1 VAL A 54 0.004 6.160 0.713 1.00 0.00 C ATOM 884 CG2 VAL A 54 -1.945 7.494 1.548 1.00 0.00 C ATOM 0 H VAL A 54 -0.559 5.336 -1.736 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.000 6.766 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.993 5.456 0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.279 5.957 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.291 5.314 0.088 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.521 7.056 0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.638 7.265 2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.487 8.432 1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.030 7.589 1.508 1.00 0.00 H new ATOM 894 N THR A 55 -2.026 9.051 -1.262 1.00 0.00 N ATOM 895 CA THR A 55 -1.511 10.351 -1.679 1.00 0.00 C ATOM 896 C THR A 55 -2.032 11.459 -0.771 1.00 0.00 C ATOM 897 O THR A 55 -2.925 11.237 0.043 1.00 0.00 O ATOM 898 CB THR A 55 -1.892 10.639 -3.133 1.00 0.00 C ATOM 899 OG1 THR A 55 -1.839 12.027 -3.406 1.00 0.00 O ATOM 900 CG2 THR A 55 -3.276 10.153 -3.492 1.00 0.00 C ATOM 0 H THR A 55 -2.997 9.060 -0.951 1.00 0.00 H new ATOM 0 HA THR A 55 -0.424 10.323 -1.600 1.00 0.00 H new ATOM 0 HB THR A 55 -1.163 10.095 -3.734 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.914 12.288 -3.598 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.485 10.388 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.333 9.075 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.011 10.645 -2.855 1.00 0.00 H new ATOM 908 N GLU A 56 -1.463 12.651 -0.918 1.00 0.00 N ATOM 909 CA GLU A 56 -1.872 13.794 -0.111 1.00 0.00 C ATOM 910 C GLU A 56 -2.732 14.756 -0.926 1.00 0.00 C ATOM 911 O GLU A 56 -3.683 15.329 -0.352 1.00 0.00 O ATOM 912 CB GLU A 56 -0.644 14.527 0.433 1.00 0.00 C ATOM 913 CG GLU A 56 -0.960 15.471 1.584 1.00 0.00 C ATOM 914 CD GLU A 56 -1.000 16.919 1.152 1.00 0.00 C ATOM 915 OE1 GLU A 56 -2.080 17.379 0.713 1.00 0.00 O ATOM 916 OE2 GLU A 56 0.042 17.601 1.253 1.00 0.00 O ATOM 917 OXT GLU A 56 -2.448 14.931 -2.129 1.00 0.00 O ATOM 0 H GLU A 56 -0.719 12.850 -1.587 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.465 13.423 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.089 13.793 0.767 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.182 15.094 -0.375 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.921 15.199 2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.210 15.349 2.366 1.00 0.00 H new