USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 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 Set 1.1: A 3 TYR OH : rot 165:sc= -5.24! USER MOD Set 1.2: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.174 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.22 K(o=-1.2,f=-8.8!) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc=-0.00176 (180deg=-0.0494) USER MOD Single : A 11 GLN : amide:sc= -1 X(o=-1,f=-0.57) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -127:sc= 1.18 (180deg=-2.09) 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= -0.0713 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -4.28 K(o=-4.3,f=-9.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 120:sc= -5.19! USER MOD Single : A 44 THR OG1 : rot 55:sc= 0.593 USER MOD Single : A 45 TYR OH : rot 180:sc= -1.34 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.019 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0209 USER MOD Single : A 53 THR OG1 : rot -160:sc= 0 USER MOD Single : A 55 THR OG1 : rot 47:sc= 0.457 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 5.327 -10.046 -2.986 1.00 0.00 N ATOM 18 CA THR A 2 5.828 -8.711 -3.284 1.00 0.00 C ATOM 19 C THR A 2 4.712 -7.677 -3.180 1.00 0.00 C ATOM 20 O THR A 2 3.736 -7.721 -3.928 1.00 0.00 O ATOM 21 CB THR A 2 6.444 -8.674 -4.681 1.00 0.00 C ATOM 22 OG1 THR A 2 7.397 -9.708 -4.838 1.00 0.00 O ATOM 23 CG2 THR A 2 7.129 -7.363 -5.000 1.00 0.00 C ATOM 0 HA THR A 2 6.596 -8.466 -2.551 1.00 0.00 H new ATOM 0 HB THR A 2 5.607 -8.803 -5.367 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.172 -10.453 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.544 -7.405 -6.007 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.405 -6.550 -4.940 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.932 -7.188 -4.284 1.00 0.00 H new ATOM 31 N TYR A 3 4.863 -6.744 -2.244 1.00 0.00 N ATOM 32 CA TYR A 3 3.870 -5.698 -2.037 1.00 0.00 C ATOM 33 C TYR A 3 4.328 -4.385 -2.669 1.00 0.00 C ATOM 34 O TYR A 3 5.484 -3.984 -2.521 1.00 0.00 O ATOM 35 CB TYR A 3 3.611 -5.506 -0.542 1.00 0.00 C ATOM 36 CG TYR A 3 2.353 -6.194 -0.065 1.00 0.00 C ATOM 37 CD1 TYR A 3 1.106 -5.623 -0.280 1.00 0.00 C ATOM 38 CD2 TYR A 3 2.414 -7.418 0.580 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.050 -6.256 0.139 1.00 0.00 C ATOM 40 CE2 TYR A 3 1.264 -8.057 1.005 1.00 0.00 C ATOM 41 CZ TYR A 3 0.038 -7.471 0.781 1.00 0.00 C ATOM 42 OH TYR A 3 -1.109 -8.110 1.195 1.00 0.00 O ATOM 0 H TYR A 3 5.666 -6.692 -1.617 1.00 0.00 H new ATOM 0 HA TYR A 3 2.941 -6.004 -2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.463 -5.889 0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.539 -4.440 -0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.038 -4.669 -0.782 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.374 -7.880 0.754 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.014 -5.801 -0.036 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.327 -9.010 1.510 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.904 -9.045 1.407 1.00 0.00 H new ATOM 52 N LYS A 4 3.420 -3.725 -3.382 1.00 0.00 N ATOM 53 CA LYS A 4 3.737 -2.462 -4.044 1.00 0.00 C ATOM 54 C LYS A 4 2.997 -1.292 -3.401 1.00 0.00 C ATOM 55 O LYS A 4 1.836 -1.415 -3.011 1.00 0.00 O ATOM 56 CB LYS A 4 3.382 -2.546 -5.528 1.00 0.00 C ATOM 57 CG LYS A 4 4.267 -1.684 -6.416 1.00 0.00 C ATOM 58 CD LYS A 4 3.821 -1.737 -7.867 1.00 0.00 C ATOM 59 CE LYS A 4 4.439 -0.614 -8.683 1.00 0.00 C ATOM 60 NZ LYS A 4 5.582 -1.092 -9.508 1.00 0.00 N ATOM 0 H LYS A 4 2.460 -4.043 -3.517 1.00 0.00 H new ATOM 0 HA LYS A 4 4.807 -2.287 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.457 -3.584 -5.853 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.343 -2.244 -5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.242 -0.653 -6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.300 -2.022 -6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.100 -2.698 -8.299 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.734 -1.669 -7.917 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.680 -0.177 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.780 0.176 -8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.976 -0.296 -10.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.317 -1.486 -8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.252 -1.828 -10.165 1.00 0.00 H new ATOM 74 N LEU A 5 3.682 -0.156 -3.297 1.00 0.00 N ATOM 75 CA LEU A 5 3.098 1.045 -2.708 1.00 0.00 C ATOM 76 C LEU A 5 3.469 2.280 -3.523 1.00 0.00 C ATOM 77 O LEU A 5 4.583 2.386 -4.034 1.00 0.00 O ATOM 78 CB LEU A 5 3.564 1.212 -1.258 1.00 0.00 C ATOM 79 CG LEU A 5 3.231 2.559 -0.612 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.737 2.837 -0.693 1.00 0.00 C ATOM 81 CD2 LEU A 5 3.705 2.585 0.834 1.00 0.00 C ATOM 0 H LEU A 5 4.645 -0.042 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 5 2.014 0.935 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.117 0.420 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.644 1.068 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 5 3.753 3.344 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.520 3.799 -0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.427 2.861 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.192 2.051 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.461 3.549 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.210 1.791 1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.784 2.433 0.866 1.00 0.00 H new ATOM 93 N ILE A 6 2.530 3.212 -3.638 1.00 0.00 N ATOM 94 CA ILE A 6 2.758 4.441 -4.388 1.00 0.00 C ATOM 95 C ILE A 6 2.362 5.666 -3.568 1.00 0.00 C ATOM 96 O ILE A 6 1.248 5.743 -3.052 1.00 0.00 O ATOM 97 CB ILE A 6 1.975 4.438 -5.719 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.999 5.826 -6.365 1.00 0.00 C ATOM 99 CG2 ILE A 6 0.542 3.982 -5.492 1.00 0.00 C ATOM 100 CD1 ILE A 6 1.571 5.826 -7.816 1.00 0.00 C ATOM 0 H ILE A 6 1.602 3.140 -3.221 1.00 0.00 H new ATOM 0 HA ILE A 6 3.825 4.490 -4.607 1.00 0.00 H new ATOM 0 HB ILE A 6 2.459 3.736 -6.398 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.344 6.491 -5.802 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.007 6.234 -6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.004 3.986 -6.440 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.542 2.973 -5.079 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.051 4.660 -4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.613 6.842 -8.208 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.240 5.187 -8.393 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.552 5.448 -7.895 1.00 0.00 H new ATOM 112 N LEU A 7 3.281 6.621 -3.463 1.00 0.00 N ATOM 113 CA LEU A 7 3.021 7.845 -2.716 1.00 0.00 C ATOM 114 C LEU A 7 3.246 9.071 -3.590 1.00 0.00 C ATOM 115 O LEU A 7 4.314 9.239 -4.179 1.00 0.00 O ATOM 116 CB LEU A 7 3.909 7.925 -1.474 1.00 0.00 C ATOM 117 CG LEU A 7 3.614 6.876 -0.396 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.790 5.918 -0.240 1.00 0.00 C ATOM 119 CD2 LEU A 7 3.290 7.548 0.931 1.00 0.00 C ATOM 0 H LEU A 7 4.209 6.571 -3.884 1.00 0.00 H new ATOM 0 HA LEU A 7 1.978 7.825 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.949 7.823 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.803 8.916 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 7 2.744 6.299 -0.710 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.560 5.182 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.972 5.409 -1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.680 6.478 0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.083 6.787 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.139 8.152 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.415 8.187 0.811 1.00 0.00 H new ATOM 131 N ASN A 8 2.235 9.930 -3.671 1.00 0.00 N ATOM 132 CA ASN A 8 2.329 11.144 -4.475 1.00 0.00 C ATOM 133 C ASN A 8 2.415 12.381 -3.589 1.00 0.00 C ATOM 134 O ASN A 8 1.396 12.907 -3.139 1.00 0.00 O ATOM 135 CB ASN A 8 1.128 11.259 -5.415 1.00 0.00 C ATOM 136 CG ASN A 8 0.901 10.000 -6.230 1.00 0.00 C ATOM 137 OD1 ASN A 8 1.208 8.893 -5.783 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.364 10.161 -7.432 1.00 0.00 N ATOM 0 H ASN A 8 1.343 9.809 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 8 3.240 11.081 -5.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.234 11.475 -4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.279 12.102 -6.090 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.190 9.350 -8.026 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.125 11.096 -7.763 1.00 0.00 H new ATOM 145 N LEU A 9 3.636 12.842 -3.341 1.00 0.00 N ATOM 146 CA LEU A 9 3.853 14.015 -2.508 1.00 0.00 C ATOM 147 C LEU A 9 3.666 15.294 -3.318 1.00 0.00 C ATOM 148 O LEU A 9 3.511 15.252 -4.539 1.00 0.00 O ATOM 149 CB LEU A 9 5.261 13.989 -1.905 1.00 0.00 C ATOM 150 CG LEU A 9 5.409 13.132 -0.646 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.836 13.157 -0.141 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.450 13.607 0.436 1.00 0.00 C ATOM 0 H LEU A 9 4.490 12.420 -3.706 1.00 0.00 H new ATOM 0 HA LEU A 9 3.119 13.998 -1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.957 13.622 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.557 15.011 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 9 5.159 12.103 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.916 12.541 0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.501 12.766 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.120 14.182 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.568 12.987 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.669 14.645 0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.425 13.530 0.073 1.00 0.00 H new ATOM 164 N LYS A 10 3.684 16.434 -2.632 1.00 0.00 N ATOM 165 CA LYS A 10 3.525 17.722 -3.291 1.00 0.00 C ATOM 166 C LYS A 10 4.709 18.021 -4.198 1.00 0.00 C ATOM 167 O LYS A 10 4.567 18.652 -5.249 1.00 0.00 O ATOM 168 CB LYS A 10 3.360 18.834 -2.249 1.00 0.00 C ATOM 169 CG LYS A 10 1.946 19.382 -2.159 1.00 0.00 C ATOM 170 CD LYS A 10 0.947 18.297 -1.791 1.00 0.00 C ATOM 171 CE LYS A 10 -0.374 18.483 -2.524 1.00 0.00 C ATOM 172 NZ LYS A 10 -0.261 18.122 -3.965 1.00 0.00 N ATOM 0 H LYS A 10 3.807 16.489 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 10 2.628 17.679 -3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.654 18.451 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.042 19.650 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.910 20.178 -1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.666 19.826 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.364 17.320 -2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.772 18.311 -0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.141 17.867 -2.054 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.698 19.520 -2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.211 18.064 -4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.293 18.848 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.214 17.201 -4.056 1.00 0.00 H new ATOM 186 N GLN A 11 5.890 17.567 -3.787 1.00 0.00 N ATOM 187 CA GLN A 11 7.102 17.777 -4.557 1.00 0.00 C ATOM 188 C GLN A 11 7.085 16.959 -5.844 1.00 0.00 C ATOM 189 O GLN A 11 7.296 17.489 -6.933 1.00 0.00 O ATOM 190 CB GLN A 11 8.330 17.409 -3.722 1.00 0.00 C ATOM 191 CG GLN A 11 9.582 18.183 -4.093 1.00 0.00 C ATOM 192 CD GLN A 11 9.370 19.682 -4.066 1.00 0.00 C ATOM 193 OE1 GLN A 11 9.527 20.328 -3.030 1.00 0.00 O ATOM 194 NE2 GLN A 11 9.016 20.256 -5.215 1.00 0.00 N ATOM 0 H GLN A 11 6.028 17.049 -2.919 1.00 0.00 H new ATOM 0 HA GLN A 11 7.152 18.833 -4.823 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.106 17.582 -2.669 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.527 16.343 -3.835 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.384 17.921 -3.403 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.908 17.884 -5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.895 19.687 -6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.866 21.264 -5.256 1.00 0.00 H new ATOM 203 N ALA A 12 6.829 15.660 -5.708 1.00 0.00 N ATOM 204 CA ALA A 12 6.788 14.771 -6.863 1.00 0.00 C ATOM 205 C ALA A 12 6.186 13.421 -6.487 1.00 0.00 C ATOM 206 O ALA A 12 5.912 13.152 -5.316 1.00 0.00 O ATOM 207 CB ALA A 12 8.181 14.590 -7.443 1.00 0.00 C ATOM 0 H ALA A 12 6.648 15.203 -4.814 1.00 0.00 H new ATOM 0 HA ALA A 12 6.152 15.227 -7.622 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.133 13.924 -8.304 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.574 15.558 -7.754 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.837 14.158 -6.687 1.00 0.00 H new ATOM 213 N LYS A 13 5.980 12.572 -7.490 1.00 0.00 N ATOM 214 CA LYS A 13 5.411 11.248 -7.265 1.00 0.00 C ATOM 215 C LYS A 13 6.505 10.224 -6.984 1.00 0.00 C ATOM 216 O LYS A 13 7.418 10.040 -7.783 1.00 0.00 O ATOM 217 CB LYS A 13 4.588 10.809 -8.478 1.00 0.00 C ATOM 218 CG LYS A 13 3.406 11.717 -8.774 1.00 0.00 C ATOM 219 CD LYS A 13 2.444 11.081 -9.758 1.00 0.00 C ATOM 220 CE LYS A 13 2.983 11.101 -11.175 1.00 0.00 C ATOM 221 NZ LYS A 13 2.642 9.869 -11.928 1.00 0.00 N ATOM 0 H LYS A 13 6.198 12.777 -8.465 1.00 0.00 H new ATOM 0 HA LYS A 13 4.760 11.306 -6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.237 10.775 -9.353 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.224 9.795 -8.311 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.881 11.945 -7.847 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.766 12.664 -9.177 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.248 10.051 -9.459 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.491 11.609 -9.725 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.582 11.967 -11.701 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.066 11.218 -11.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.032 9.931 -12.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.046 9.043 -11.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.608 9.769 -11.980 1.00 0.00 H new ATOM 235 N GLU A 14 6.406 9.555 -5.840 1.00 0.00 N ATOM 236 CA GLU A 14 7.388 8.549 -5.453 1.00 0.00 C ATOM 237 C GLU A 14 6.730 7.182 -5.287 1.00 0.00 C ATOM 238 O GLU A 14 5.677 7.061 -4.663 1.00 0.00 O ATOM 239 CB GLU A 14 8.079 8.954 -4.152 1.00 0.00 C ATOM 240 CG GLU A 14 8.553 10.396 -4.138 1.00 0.00 C ATOM 241 CD GLU A 14 9.711 10.638 -5.092 1.00 0.00 C ATOM 242 OE1 GLU A 14 9.447 10.885 -6.285 1.00 0.00 O ATOM 243 OE2 GLU A 14 10.873 10.571 -4.643 1.00 0.00 O ATOM 0 H GLU A 14 5.655 9.692 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 14 8.133 8.481 -6.246 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.391 8.799 -3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.933 8.298 -3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.723 11.050 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.858 10.665 -3.127 1.00 0.00 H new ATOM 250 N GLU A 15 7.358 6.157 -5.855 1.00 0.00 N ATOM 251 CA GLU A 15 6.835 4.797 -5.770 1.00 0.00 C ATOM 252 C GLU A 15 7.903 3.834 -5.265 1.00 0.00 C ATOM 253 O GLU A 15 9.099 4.079 -5.423 1.00 0.00 O ATOM 254 CB GLU A 15 6.325 4.341 -7.138 1.00 0.00 C ATOM 255 CG GLU A 15 4.896 4.770 -7.432 1.00 0.00 C ATOM 256 CD GLU A 15 4.212 3.863 -8.437 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.720 2.791 -8.030 1.00 0.00 O ATOM 258 OE2 GLU A 15 4.168 4.229 -9.631 1.00 0.00 O ATOM 0 H GLU A 15 8.229 6.242 -6.379 1.00 0.00 H new ATOM 0 HA GLU A 15 6.007 4.795 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.981 4.740 -7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.388 3.254 -7.196 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.324 4.776 -6.504 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.898 5.792 -7.812 1.00 0.00 H new ATOM 265 N ALA A 16 7.464 2.735 -4.660 1.00 0.00 N ATOM 266 CA ALA A 16 8.382 1.732 -4.132 1.00 0.00 C ATOM 267 C ALA A 16 7.722 0.362 -4.061 1.00 0.00 C ATOM 268 O ALA A 16 6.501 0.244 -4.174 1.00 0.00 O ATOM 269 CB ALA A 16 8.884 2.151 -2.759 1.00 0.00 C ATOM 0 H ALA A 16 6.477 2.516 -4.523 1.00 0.00 H new ATOM 0 HA ALA A 16 9.231 1.659 -4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.568 1.394 -2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.405 3.105 -2.838 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.039 2.254 -2.078 1.00 0.00 H new ATOM 275 N ILE A 17 8.535 -0.670 -3.871 1.00 0.00 N ATOM 276 CA ILE A 17 8.030 -2.037 -3.782 1.00 0.00 C ATOM 277 C ILE A 17 8.695 -2.789 -2.634 1.00 0.00 C ATOM 278 O ILE A 17 9.923 -2.857 -2.552 1.00 0.00 O ATOM 279 CB ILE A 17 8.261 -2.807 -5.097 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.621 -4.196 -5.024 1.00 0.00 C ATOM 281 CG2 ILE A 17 9.747 -2.916 -5.402 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.324 -4.306 -5.796 1.00 0.00 C ATOM 0 H ILE A 17 9.547 -0.588 -3.775 1.00 0.00 H new ATOM 0 HA ILE A 17 6.958 -1.972 -3.596 1.00 0.00 H new ATOM 0 HB ILE A 17 7.788 -2.253 -5.907 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.327 -4.933 -5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.435 -4.447 -3.980 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.888 -3.463 -6.334 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.173 -1.917 -5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.247 -3.446 -4.591 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.928 -5.317 -5.700 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.602 -3.594 -5.397 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.507 -4.087 -6.848 1.00 0.00 H new ATOM 294 N LYS A 18 7.882 -3.352 -1.747 1.00 0.00 N ATOM 295 CA LYS A 18 8.396 -4.096 -0.600 1.00 0.00 C ATOM 296 C LYS A 18 7.738 -5.470 -0.509 1.00 0.00 C ATOM 297 O LYS A 18 6.529 -5.601 -0.683 1.00 0.00 O ATOM 298 CB LYS A 18 8.158 -3.324 0.706 1.00 0.00 C ATOM 299 CG LYS A 18 7.979 -1.822 0.533 1.00 0.00 C ATOM 300 CD LYS A 18 9.249 -1.060 0.870 1.00 0.00 C ATOM 301 CE LYS A 18 10.145 -0.898 -0.350 1.00 0.00 C ATOM 302 NZ LYS A 18 11.161 -1.982 -0.442 1.00 0.00 N ATOM 0 H LYS A 18 6.864 -3.308 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 18 9.469 -4.224 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.271 -3.728 1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.000 -3.501 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.688 -1.607 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.167 -1.477 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.991 -0.078 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.793 -1.587 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.533 -0.897 -1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.648 0.068 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.108 -1.563 -0.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.124 -2.566 0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.962 -2.575 -1.273 1.00 0.00 H new ATOM 316 N GLU A 19 8.543 -6.492 -0.235 1.00 0.00 N ATOM 317 CA GLU A 19 8.035 -7.854 -0.118 1.00 0.00 C ATOM 318 C GLU A 19 7.624 -8.163 1.319 1.00 0.00 C ATOM 319 O GLU A 19 8.352 -7.854 2.261 1.00 0.00 O ATOM 320 CB GLU A 19 9.093 -8.857 -0.584 1.00 0.00 C ATOM 321 CG GLU A 19 9.325 -8.844 -2.087 1.00 0.00 C ATOM 322 CD GLU A 19 10.779 -8.634 -2.454 1.00 0.00 C ATOM 323 OE1 GLU A 19 11.633 -9.397 -1.955 1.00 0.00 O ATOM 324 OE2 GLU A 19 11.067 -7.708 -3.241 1.00 0.00 O ATOM 0 H GLU A 19 9.549 -6.403 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 19 7.154 -7.941 -0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.034 -8.641 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.790 -9.859 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.980 -9.787 -2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.724 -8.054 -2.536 1.00 0.00 H new ATOM 331 N LEU A 20 6.457 -8.779 1.474 1.00 0.00 N ATOM 332 CA LEU A 20 5.948 -9.137 2.798 1.00 0.00 C ATOM 333 C LEU A 20 5.310 -10.526 2.778 1.00 0.00 C ATOM 334 O LEU A 20 5.300 -11.197 1.746 1.00 0.00 O ATOM 335 CB LEU A 20 4.927 -8.103 3.289 1.00 0.00 C ATOM 336 CG LEU A 20 5.519 -6.764 3.738 1.00 0.00 C ATOM 337 CD1 LEU A 20 6.636 -6.981 4.749 1.00 0.00 C ATOM 338 CD2 LEU A 20 6.025 -5.974 2.540 1.00 0.00 C ATOM 0 H LEU A 20 5.845 -9.042 0.702 1.00 0.00 H new ATOM 0 HA LEU A 20 6.793 -9.149 3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.211 -7.915 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.370 -8.533 4.121 1.00 0.00 H new ATOM 0 HG LEU A 20 4.731 -6.187 4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.042 -6.017 5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.241 -7.501 5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.426 -7.580 4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.442 -5.026 2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.797 -6.547 2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.199 -5.783 1.855 1.00 0.00 H new ATOM 350 N VAL A 21 4.783 -10.949 3.920 1.00 0.00 N ATOM 351 CA VAL A 21 4.146 -12.258 4.030 1.00 0.00 C ATOM 352 C VAL A 21 2.651 -12.174 3.733 1.00 0.00 C ATOM 353 O VAL A 21 2.111 -12.993 2.991 1.00 0.00 O ATOM 354 CB VAL A 21 4.352 -12.872 5.429 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.833 -13.071 5.712 1.00 0.00 C ATOM 356 CG2 VAL A 21 3.711 -12.002 6.500 1.00 0.00 C ATOM 0 H VAL A 21 4.783 -10.406 4.784 1.00 0.00 H new ATOM 0 HA VAL A 21 4.622 -12.901 3.289 1.00 0.00 H new ATOM 0 HB VAL A 21 3.865 -13.847 5.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.959 -13.505 6.704 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.259 -13.741 4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.344 -12.109 5.670 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.869 -12.455 7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.163 -11.010 6.482 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.641 -11.917 6.308 1.00 0.00 H new ATOM 366 N ASP A 22 1.990 -11.180 4.318 1.00 0.00 N ATOM 367 CA ASP A 22 0.557 -10.993 4.116 1.00 0.00 C ATOM 368 C ASP A 22 0.223 -9.509 3.999 1.00 0.00 C ATOM 369 O ASP A 22 1.117 -8.667 3.919 1.00 0.00 O ATOM 370 CB ASP A 22 -0.228 -11.619 5.272 1.00 0.00 C ATOM 371 CG ASP A 22 -1.200 -12.684 4.796 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.931 -13.309 3.751 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.231 -12.888 5.471 1.00 0.00 O ATOM 0 H ASP A 22 2.423 -10.492 4.935 1.00 0.00 H new ATOM 0 HA ASP A 22 0.272 -11.488 3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.469 -12.059 5.986 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.776 -10.839 5.801 1.00 0.00 H new ATOM 378 N ALA A 23 -1.069 -9.194 3.984 1.00 0.00 N ATOM 379 CA ALA A 23 -1.507 -7.809 3.875 1.00 0.00 C ATOM 380 C ALA A 23 -1.553 -7.136 5.238 1.00 0.00 C ATOM 381 O ALA A 23 -1.070 -6.016 5.397 1.00 0.00 O ATOM 382 CB ALA A 23 -2.866 -7.727 3.200 1.00 0.00 C ATOM 0 H ALA A 23 -1.826 -9.875 4.046 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.779 -7.279 3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.174 -6.684 3.129 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.802 -8.156 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.598 -8.282 3.787 1.00 0.00 H new ATOM 388 N ALA A 24 -2.127 -7.824 6.224 1.00 0.00 N ATOM 389 CA ALA A 24 -2.213 -7.282 7.575 1.00 0.00 C ATOM 390 C ALA A 24 -0.868 -6.705 7.991 1.00 0.00 C ATOM 391 O ALA A 24 -0.773 -5.563 8.445 1.00 0.00 O ATOM 392 CB ALA A 24 -2.659 -8.359 8.552 1.00 0.00 C ATOM 0 H ALA A 24 -2.536 -8.752 6.112 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.954 -6.483 7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.718 -7.938 9.556 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.639 -8.734 8.258 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.940 -9.178 8.544 1.00 0.00 H new ATOM 398 N THR A 25 0.178 -7.502 7.802 1.00 0.00 N ATOM 399 CA THR A 25 1.523 -7.068 8.127 1.00 0.00 C ATOM 400 C THR A 25 1.968 -6.008 7.134 1.00 0.00 C ATOM 401 O THR A 25 2.589 -5.013 7.511 1.00 0.00 O ATOM 402 CB THR A 25 2.491 -8.261 8.120 1.00 0.00 C ATOM 403 OG1 THR A 25 2.471 -8.927 9.369 1.00 0.00 O ATOM 404 CG2 THR A 25 3.931 -7.879 7.828 1.00 0.00 C ATOM 0 H THR A 25 0.116 -8.448 7.426 1.00 0.00 H new ATOM 0 HA THR A 25 1.528 -6.639 9.129 1.00 0.00 H new ATOM 0 HB THR A 25 2.139 -8.907 7.316 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.092 -9.685 9.346 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.554 -8.773 7.840 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.991 -7.408 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.283 -7.181 8.587 1.00 0.00 H new ATOM 412 N ALA A 26 1.626 -6.210 5.863 1.00 0.00 N ATOM 413 CA ALA A 26 1.981 -5.247 4.832 1.00 0.00 C ATOM 414 C ALA A 26 1.523 -3.865 5.270 1.00 0.00 C ATOM 415 O ALA A 26 2.307 -2.926 5.342 1.00 0.00 O ATOM 416 CB ALA A 26 1.346 -5.626 3.502 1.00 0.00 C ATOM 0 H ALA A 26 1.109 -7.023 5.528 1.00 0.00 H new ATOM 0 HA ALA A 26 3.062 -5.245 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.624 -4.893 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.697 -6.612 3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.261 -5.644 3.609 1.00 0.00 H new ATOM 422 N GLU A 27 0.241 -3.773 5.597 1.00 0.00 N ATOM 423 CA GLU A 27 -0.353 -2.538 6.070 1.00 0.00 C ATOM 424 C GLU A 27 0.461 -1.962 7.222 1.00 0.00 C ATOM 425 O GLU A 27 0.571 -0.747 7.372 1.00 0.00 O ATOM 426 CB GLU A 27 -1.782 -2.800 6.538 1.00 0.00 C ATOM 427 CG GLU A 27 -2.781 -2.933 5.403 1.00 0.00 C ATOM 428 CD GLU A 27 -4.074 -2.184 5.672 1.00 0.00 C ATOM 429 OE1 GLU A 27 -4.002 -0.987 6.027 1.00 0.00 O ATOM 430 OE2 GLU A 27 -5.153 -2.792 5.529 1.00 0.00 O ATOM 0 H GLU A 27 -0.413 -4.554 5.541 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.362 -1.820 5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.798 -3.713 7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.095 -1.987 7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.332 -2.557 4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.003 -3.988 5.241 1.00 0.00 H new ATOM 437 N LYS A 28 1.033 -2.846 8.030 1.00 0.00 N ATOM 438 CA LYS A 28 1.843 -2.421 9.166 1.00 0.00 C ATOM 439 C LYS A 28 3.165 -1.838 8.685 1.00 0.00 C ATOM 440 O LYS A 28 3.586 -0.769 9.131 1.00 0.00 O ATOM 441 CB LYS A 28 2.101 -3.602 10.104 1.00 0.00 C ATOM 442 CG LYS A 28 2.664 -3.190 11.457 1.00 0.00 C ATOM 443 CD LYS A 28 3.093 -4.400 12.273 1.00 0.00 C ATOM 444 CE LYS A 28 4.477 -4.880 11.868 1.00 0.00 C ATOM 445 NZ LYS A 28 4.772 -6.238 12.408 1.00 0.00 N ATOM 0 H LYS A 28 0.952 -3.857 7.921 1.00 0.00 H new ATOM 0 HA LYS A 28 1.298 -1.651 9.711 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.168 -4.145 10.257 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.796 -4.292 9.625 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.517 -2.527 11.311 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.912 -2.625 12.009 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.090 -4.145 13.333 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.372 -5.206 12.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.552 -4.897 10.781 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.226 -4.175 12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.725 -6.531 12.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.725 -6.216 13.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.072 -6.916 12.044 1.00 0.00 H new ATOM 459 N TYR A 29 3.807 -2.545 7.766 1.00 0.00 N ATOM 460 CA TYR A 29 5.078 -2.107 7.208 1.00 0.00 C ATOM 461 C TYR A 29 4.874 -0.955 6.228 1.00 0.00 C ATOM 462 O TYR A 29 5.431 0.128 6.398 1.00 0.00 O ATOM 463 CB TYR A 29 5.770 -3.273 6.497 1.00 0.00 C ATOM 464 CG TYR A 29 7.070 -2.892 5.825 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.075 -2.127 4.665 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.292 -3.293 6.350 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.256 -1.775 4.047 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.481 -2.942 5.737 1.00 0.00 C ATOM 469 CZ TYR A 29 9.458 -2.183 4.586 1.00 0.00 C ATOM 470 OH TYR A 29 10.638 -1.831 3.973 1.00 0.00 O ATOM 0 H TYR A 29 3.466 -3.429 7.389 1.00 0.00 H new ATOM 0 HA TYR A 29 5.707 -1.758 8.027 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.964 -4.064 7.221 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.092 -3.684 5.749 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.137 -1.802 4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.314 -3.888 7.251 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.240 -1.182 3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.423 -3.261 6.158 1.00 0.00 H new ATOM 0 HH TYR A 29 11.392 -2.197 4.480 1.00 0.00 H new ATOM 480 N PHE A 30 4.079 -1.214 5.196 1.00 0.00 N ATOM 481 CA PHE A 30 3.799 -0.222 4.167 1.00 0.00 C ATOM 482 C PHE A 30 3.325 1.099 4.772 1.00 0.00 C ATOM 483 O PHE A 30 3.696 2.173 4.296 1.00 0.00 O ATOM 484 CB PHE A 30 2.759 -0.770 3.180 1.00 0.00 C ATOM 485 CG PHE A 30 3.299 -1.086 1.804 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.548 -0.637 1.396 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.551 -1.849 0.920 1.00 0.00 C ATOM 488 CE1 PHE A 30 5.036 -0.941 0.138 1.00 0.00 C ATOM 489 CE2 PHE A 30 3.036 -2.154 -0.339 1.00 0.00 C ATOM 490 CZ PHE A 30 4.279 -1.698 -0.728 1.00 0.00 C ATOM 0 H PHE A 30 3.614 -2.110 5.050 1.00 0.00 H new ATOM 0 HA PHE A 30 4.726 -0.019 3.631 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.321 -1.675 3.600 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.953 -0.042 3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.147 -0.042 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.578 -2.210 1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.010 -0.585 -0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.442 -2.749 -1.017 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.658 -1.935 -1.711 1.00 0.00 H new ATOM 500 N LYS A 31 2.515 1.022 5.824 1.00 0.00 N ATOM 501 CA LYS A 31 2.018 2.226 6.476 1.00 0.00 C ATOM 502 C LYS A 31 3.146 2.933 7.214 1.00 0.00 C ATOM 503 O LYS A 31 3.217 4.162 7.234 1.00 0.00 O ATOM 504 CB LYS A 31 0.886 1.890 7.447 1.00 0.00 C ATOM 505 CG LYS A 31 0.297 3.109 8.141 1.00 0.00 C ATOM 506 CD LYS A 31 0.401 2.999 9.654 1.00 0.00 C ATOM 507 CE LYS A 31 -0.727 2.162 10.233 1.00 0.00 C ATOM 508 NZ LYS A 31 -0.295 1.410 11.443 1.00 0.00 N ATOM 0 H LYS A 31 2.192 0.148 6.239 1.00 0.00 H new ATOM 0 HA LYS A 31 1.627 2.892 5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.094 1.373 6.904 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.259 1.198 8.202 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.817 4.006 7.805 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.749 3.221 7.855 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.359 2.554 9.922 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.378 3.996 10.094 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.566 2.810 10.488 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.084 1.461 9.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.093 0.851 11.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.489 0.773 11.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.021 2.080 12.173 1.00 0.00 H new ATOM 522 N LEU A 32 4.035 2.148 7.816 1.00 0.00 N ATOM 523 CA LEU A 32 5.166 2.697 8.549 1.00 0.00 C ATOM 524 C LEU A 32 6.131 3.404 7.600 1.00 0.00 C ATOM 525 O LEU A 32 6.875 4.298 8.007 1.00 0.00 O ATOM 526 CB LEU A 32 5.894 1.586 9.312 1.00 0.00 C ATOM 527 CG LEU A 32 5.851 1.718 10.836 1.00 0.00 C ATOM 528 CD1 LEU A 32 4.843 0.741 11.423 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.230 1.487 11.432 1.00 0.00 C ATOM 0 H LEU A 32 3.992 1.129 7.809 1.00 0.00 H new ATOM 0 HA LEU A 32 4.789 3.427 9.265 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.458 0.627 9.032 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.936 1.568 8.992 1.00 0.00 H new ATOM 0 HG LEU A 32 5.537 2.731 11.087 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.823 0.846 12.508 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.853 0.954 11.020 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.130 -0.278 11.163 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.179 1.585 12.516 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.575 0.486 11.174 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.927 2.224 11.033 1.00 0.00 H new ATOM 541 N TYR A 33 6.112 2.999 6.333 1.00 0.00 N ATOM 542 CA TYR A 33 6.978 3.594 5.326 1.00 0.00 C ATOM 543 C TYR A 33 6.395 4.915 4.833 1.00 0.00 C ATOM 544 O TYR A 33 7.044 5.958 4.908 1.00 0.00 O ATOM 545 CB TYR A 33 7.162 2.624 4.152 1.00 0.00 C ATOM 546 CG TYR A 33 7.816 3.249 2.937 1.00 0.00 C ATOM 547 CD1 TYR A 33 7.083 4.039 2.060 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.164 3.046 2.672 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.679 4.609 0.950 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.763 3.613 1.565 1.00 0.00 C ATOM 551 CZ TYR A 33 9.016 4.391 0.707 1.00 0.00 C ATOM 552 OH TYR A 33 9.612 4.958 -0.396 1.00 0.00 O ATOM 0 H TYR A 33 5.504 2.259 5.981 1.00 0.00 H new ATOM 0 HA TYR A 33 7.951 3.793 5.776 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.765 1.779 4.483 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.188 2.228 3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.033 4.210 2.248 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.752 2.436 3.342 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.098 5.222 0.277 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.813 3.448 1.372 1.00 0.00 H new ATOM 0 HH TYR A 33 10.559 4.707 -0.421 1.00 0.00 H new ATOM 562 N ALA A 34 5.171 4.857 4.323 1.00 0.00 N ATOM 563 CA ALA A 34 4.499 6.039 3.811 1.00 0.00 C ATOM 564 C ALA A 34 4.341 7.104 4.893 1.00 0.00 C ATOM 565 O ALA A 34 4.305 8.300 4.597 1.00 0.00 O ATOM 566 CB ALA A 34 3.142 5.662 3.236 1.00 0.00 C ATOM 0 H ALA A 34 4.624 3.999 4.254 1.00 0.00 H new ATOM 0 HA ALA A 34 5.117 6.461 3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.647 6.555 2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.277 4.948 2.424 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.528 5.212 4.017 1.00 0.00 H new ATOM 572 N ASN A 35 4.245 6.667 6.141 1.00 0.00 N ATOM 573 CA ASN A 35 4.088 7.586 7.264 1.00 0.00 C ATOM 574 C ASN A 35 5.431 8.168 7.693 1.00 0.00 C ATOM 575 O ASN A 35 5.497 9.285 8.206 1.00 0.00 O ATOM 576 CB ASN A 35 3.429 6.870 8.444 1.00 0.00 C ATOM 577 CG ASN A 35 1.931 6.714 8.264 1.00 0.00 C ATOM 578 OD1 ASN A 35 1.340 7.300 7.356 1.00 0.00 O ATOM 579 ND2 ASN A 35 1.309 5.921 9.129 1.00 0.00 N ATOM 0 H ASN A 35 4.273 5.682 6.403 1.00 0.00 H new ATOM 0 HA ASN A 35 3.449 8.407 6.939 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.882 5.886 8.567 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.626 7.428 9.360 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.302 5.778 9.056 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.839 5.455 9.866 1.00 0.00 H new ATOM 586 N ALA A 36 6.501 7.404 7.485 1.00 0.00 N ATOM 587 CA ALA A 36 7.839 7.849 7.858 1.00 0.00 C ATOM 588 C ALA A 36 8.539 8.546 6.693 1.00 0.00 C ATOM 589 O ALA A 36 8.966 9.694 6.812 1.00 0.00 O ATOM 590 CB ALA A 36 8.667 6.671 8.344 1.00 0.00 C ATOM 0 H ALA A 36 6.467 6.477 7.061 1.00 0.00 H new ATOM 0 HA ALA A 36 7.740 8.572 8.668 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.664 7.016 8.619 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.186 6.222 9.213 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.746 5.930 7.549 1.00 0.00 H new ATOM 596 N LYS A 37 8.657 7.840 5.573 1.00 0.00 N ATOM 597 CA LYS A 37 9.313 8.387 4.390 1.00 0.00 C ATOM 598 C LYS A 37 8.633 9.674 3.928 1.00 0.00 C ATOM 599 O LYS A 37 9.255 10.733 3.884 1.00 0.00 O ATOM 600 CB LYS A 37 9.311 7.360 3.256 1.00 0.00 C ATOM 601 CG LYS A 37 10.551 6.481 3.229 1.00 0.00 C ATOM 602 CD LYS A 37 10.615 5.568 4.444 1.00 0.00 C ATOM 603 CE LYS A 37 11.722 5.984 5.399 1.00 0.00 C ATOM 604 NZ LYS A 37 12.411 4.809 5.997 1.00 0.00 N ATOM 0 H LYS A 37 8.307 6.889 5.459 1.00 0.00 H new ATOM 0 HA LYS A 37 10.343 8.621 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.429 6.727 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.226 7.883 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.552 5.879 2.320 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.442 7.108 3.197 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.658 5.587 4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.781 4.541 4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.448 6.598 4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.303 6.602 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.159 5.136 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.723 4.236 6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.833 4.233 5.241 1.00 0.00 H new ATOM 618 N THR A 38 7.354 9.570 3.575 1.00 0.00 N ATOM 619 CA THR A 38 6.595 10.727 3.111 1.00 0.00 C ATOM 620 C THR A 38 5.491 11.091 4.105 1.00 0.00 C ATOM 621 O THR A 38 5.577 10.755 5.286 1.00 0.00 O ATOM 622 CB THR A 38 5.997 10.441 1.730 1.00 0.00 C ATOM 623 OG1 THR A 38 4.854 9.610 1.841 1.00 0.00 O ATOM 624 CG2 THR A 38 6.965 9.765 0.784 1.00 0.00 C ATOM 0 H THR A 38 6.823 8.699 3.601 1.00 0.00 H new ATOM 0 HA THR A 38 7.274 11.577 3.035 1.00 0.00 H new ATOM 0 HB THR A 38 5.739 11.418 1.321 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.073 10.077 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.476 9.592 -0.175 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.836 10.404 0.637 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.281 8.812 1.207 1.00 0.00 H new ATOM 632 N VAL A 39 4.450 11.777 3.626 1.00 0.00 N ATOM 633 CA VAL A 39 3.340 12.174 4.484 1.00 0.00 C ATOM 634 C VAL A 39 2.152 11.237 4.313 1.00 0.00 C ATOM 635 O VAL A 39 2.053 10.522 3.316 1.00 0.00 O ATOM 636 CB VAL A 39 2.888 13.619 4.184 1.00 0.00 C ATOM 637 CG1 VAL A 39 1.934 14.113 5.260 1.00 0.00 C ATOM 638 CG2 VAL A 39 4.090 14.543 4.062 1.00 0.00 C ATOM 0 H VAL A 39 4.356 12.066 2.652 1.00 0.00 H new ATOM 0 HA VAL A 39 3.698 12.118 5.512 1.00 0.00 H new ATOM 0 HB VAL A 39 2.359 13.623 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.626 15.133 5.032 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.056 13.467 5.292 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.435 14.093 6.228 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.750 15.557 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.651 14.536 4.997 1.00 0.00 H new ATOM 0 HG23 VAL A 39 4.732 14.199 3.251 1.00 0.00 H new ATOM 648 N GLU A 40 1.254 11.241 5.292 1.00 0.00 N ATOM 649 CA GLU A 40 0.073 10.386 5.248 1.00 0.00 C ATOM 650 C GLU A 40 -1.147 11.153 4.747 1.00 0.00 C ATOM 651 O GLU A 40 -1.578 12.121 5.368 1.00 0.00 O ATOM 652 CB GLU A 40 -0.213 9.803 6.633 1.00 0.00 C ATOM 653 CG GLU A 40 -1.211 8.659 6.616 1.00 0.00 C ATOM 654 CD GLU A 40 -2.016 8.569 7.896 1.00 0.00 C ATOM 655 OE1 GLU A 40 -1.532 9.061 8.939 1.00 0.00 O ATOM 656 OE2 GLU A 40 -3.131 8.006 7.859 1.00 0.00 O ATOM 0 H GLU A 40 1.321 11.826 6.125 1.00 0.00 H new ATOM 0 HA GLU A 40 0.276 9.573 4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.722 9.452 7.071 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.591 10.594 7.280 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.890 8.786 5.773 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.680 7.720 6.459 1.00 0.00 H new ATOM 663 N GLY A 41 -1.696 10.706 3.621 1.00 0.00 N ATOM 664 CA GLY A 41 -2.864 11.351 3.053 1.00 0.00 C ATOM 665 C GLY A 41 -3.936 10.349 2.684 1.00 0.00 C ATOM 666 O GLY A 41 -4.195 9.407 3.432 1.00 0.00 O ATOM 0 H GLY A 41 -1.350 9.906 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.267 12.068 3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.573 11.915 2.167 1.00 0.00 H new ATOM 670 N VAL A 42 -4.563 10.544 1.529 1.00 0.00 N ATOM 671 CA VAL A 42 -5.608 9.635 1.077 1.00 0.00 C ATOM 672 C VAL A 42 -5.045 8.244 0.895 1.00 0.00 C ATOM 673 O VAL A 42 -3.843 8.078 0.702 1.00 0.00 O ATOM 674 CB VAL A 42 -6.244 10.102 -0.246 1.00 0.00 C ATOM 675 CG1 VAL A 42 -7.033 11.386 -0.033 1.00 0.00 C ATOM 676 CG2 VAL A 42 -5.182 10.297 -1.311 1.00 0.00 C ATOM 0 H VAL A 42 -4.367 11.317 0.893 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.383 9.627 1.843 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.931 9.329 -0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.476 11.702 -0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.823 11.211 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.366 12.166 0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.652 10.627 -2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.467 11.050 -0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.662 9.355 -1.483 1.00 0.00 H new ATOM 686 N TRP A 43 -5.904 7.241 0.983 1.00 0.00 N ATOM 687 CA TRP A 43 -5.474 5.859 0.854 1.00 0.00 C ATOM 688 C TRP A 43 -6.323 5.097 -0.158 1.00 0.00 C ATOM 689 O TRP A 43 -7.494 5.416 -0.372 1.00 0.00 O ATOM 690 CB TRP A 43 -5.547 5.175 2.217 1.00 0.00 C ATOM 691 CG TRP A 43 -4.291 5.321 3.024 1.00 0.00 C ATOM 692 CD1 TRP A 43 -3.951 6.366 3.831 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.212 4.386 3.100 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.723 6.137 4.407 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.250 4.928 3.972 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.971 3.142 2.515 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -1.063 4.264 4.273 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.792 2.483 2.815 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.849 3.048 3.685 1.00 0.00 C ATOM 0 H TRP A 43 -6.904 7.359 1.143 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.446 5.855 0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.382 5.591 2.780 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.756 4.115 2.073 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.557 7.245 3.994 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.244 6.765 5.052 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.691 2.702 1.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.337 4.694 4.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.595 1.518 2.372 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.065 2.512 3.895 1.00 0.00 H new ATOM 710 N THR A 44 -5.720 4.085 -0.769 1.00 0.00 N ATOM 711 CA THR A 44 -6.403 3.258 -1.758 1.00 0.00 C ATOM 712 C THR A 44 -5.731 1.893 -1.853 1.00 0.00 C ATOM 713 O THR A 44 -4.594 1.721 -1.412 1.00 0.00 O ATOM 714 CB THR A 44 -6.403 3.945 -3.126 1.00 0.00 C ATOM 715 OG1 THR A 44 -5.873 5.256 -3.031 1.00 0.00 O ATOM 716 CG2 THR A 44 -7.784 4.055 -3.737 1.00 0.00 C ATOM 0 H THR A 44 -4.752 3.815 -0.596 1.00 0.00 H new ATOM 0 HA THR A 44 -7.437 3.121 -1.442 1.00 0.00 H new ATOM 0 HB THR A 44 -5.785 3.315 -3.766 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.983 5.220 -2.623 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.715 4.551 -4.705 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.204 3.058 -3.869 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.429 4.635 -3.077 1.00 0.00 H new ATOM 724 N TYR A 45 -6.433 0.923 -2.428 1.00 0.00 N ATOM 725 CA TYR A 45 -5.886 -0.420 -2.569 1.00 0.00 C ATOM 726 C TYR A 45 -6.208 -1.012 -3.935 1.00 0.00 C ATOM 727 O TYR A 45 -7.245 -0.715 -4.528 1.00 0.00 O ATOM 728 CB TYR A 45 -6.427 -1.332 -1.467 1.00 0.00 C ATOM 729 CG TYR A 45 -5.793 -2.704 -1.457 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.481 -2.879 -1.037 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.504 -3.825 -1.874 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.894 -4.130 -1.030 1.00 0.00 C ATOM 733 CE2 TYR A 45 -5.926 -5.078 -1.868 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.621 -5.226 -1.446 1.00 0.00 C ATOM 735 OH TYR A 45 -4.040 -6.475 -1.442 1.00 0.00 O ATOM 0 H TYR A 45 -7.375 1.040 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.802 -0.347 -2.477 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -6.263 -0.857 -0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.505 -1.439 -1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.910 -2.023 -0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.525 -3.713 -2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.872 -4.249 -0.701 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.492 -5.939 -2.192 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.687 -7.138 -1.763 1.00 0.00 H new ATOM 745 N LYS A 46 -5.307 -1.859 -4.426 1.00 0.00 N ATOM 746 CA LYS A 46 -5.487 -2.506 -5.719 1.00 0.00 C ATOM 747 C LYS A 46 -5.428 -4.023 -5.570 1.00 0.00 C ATOM 748 O LYS A 46 -4.469 -4.566 -5.016 1.00 0.00 O ATOM 749 CB LYS A 46 -4.413 -2.037 -6.704 1.00 0.00 C ATOM 750 CG LYS A 46 -4.194 -0.531 -6.694 1.00 0.00 C ATOM 751 CD LYS A 46 -4.700 0.116 -7.966 1.00 0.00 C ATOM 752 CE LYS A 46 -4.854 1.621 -7.813 1.00 0.00 C ATOM 753 NZ LYS A 46 -6.086 2.130 -8.471 1.00 0.00 N ATOM 0 H LYS A 46 -4.444 -2.113 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.467 -2.229 -6.107 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.472 -2.534 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.694 -2.348 -7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.705 -0.095 -5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.132 -0.318 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.009 -0.097 -8.782 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.660 -0.322 -8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.878 1.876 -6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.984 2.119 -8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.149 3.160 -8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.053 1.911 -9.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.919 1.676 -8.046 1.00 0.00 H new ATOM 767 N ASP A 47 -6.461 -4.702 -6.062 1.00 0.00 N ATOM 768 CA ASP A 47 -6.529 -6.156 -5.976 1.00 0.00 C ATOM 769 C ASP A 47 -5.967 -6.813 -7.232 1.00 0.00 C ATOM 770 O ASP A 47 -6.330 -7.940 -7.563 1.00 0.00 O ATOM 771 CB ASP A 47 -7.973 -6.606 -5.753 1.00 0.00 C ATOM 772 CG ASP A 47 -8.358 -6.623 -4.290 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.828 -5.583 -3.787 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.185 -7.679 -3.643 1.00 0.00 O ATOM 0 H ASP A 47 -7.261 -4.268 -6.523 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.920 -6.469 -5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.645 -5.940 -6.294 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.108 -7.603 -6.172 1.00 0.00 H new ATOM 779 N GLU A 48 -5.080 -6.108 -7.928 1.00 0.00 N ATOM 780 CA GLU A 48 -4.471 -6.632 -9.144 1.00 0.00 C ATOM 781 C GLU A 48 -3.236 -7.464 -8.802 1.00 0.00 C ATOM 782 O GLU A 48 -2.911 -8.419 -9.516 1.00 0.00 O ATOM 783 CB GLU A 48 -4.090 -5.486 -10.080 1.00 0.00 C ATOM 784 CG GLU A 48 -5.217 -5.065 -11.011 1.00 0.00 C ATOM 785 CD GLU A 48 -5.065 -3.636 -11.496 1.00 0.00 C ATOM 786 OE1 GLU A 48 -4.061 -3.344 -12.180 1.00 0.00 O ATOM 787 OE2 GLU A 48 -5.954 -2.812 -11.201 1.00 0.00 O ATOM 0 H GLU A 48 -4.767 -5.172 -7.670 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.195 -7.272 -9.648 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.782 -4.627 -9.484 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.229 -5.786 -10.677 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.245 -5.736 -11.870 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.170 -5.170 -10.493 1.00 0.00 H new ATOM 794 N THR A 49 -2.562 -7.095 -7.729 1.00 0.00 N ATOM 795 CA THR A 49 -1.366 -7.803 -7.291 1.00 0.00 C ATOM 796 C THR A 49 -0.884 -7.268 -5.946 1.00 0.00 C ATOM 797 O THR A 49 0.317 -7.183 -5.693 1.00 0.00 O ATOM 798 CB THR A 49 -0.256 -7.669 -8.334 1.00 0.00 C ATOM 799 OG1 THR A 49 -0.413 -6.474 -9.078 1.00 0.00 O ATOM 800 CG2 THR A 49 -0.208 -8.820 -9.312 1.00 0.00 C ATOM 0 H THR A 49 -2.822 -6.304 -7.139 1.00 0.00 H new ATOM 0 HA THR A 49 -1.618 -8.857 -7.176 1.00 0.00 H new ATOM 0 HB THR A 49 0.675 -7.662 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.307 -6.404 -9.740 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.602 -8.660 -10.023 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.037 -9.751 -8.771 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.155 -8.881 -9.849 1.00 0.00 H new ATOM 808 N LYS A 50 -1.833 -6.912 -5.085 1.00 0.00 N ATOM 809 CA LYS A 50 -1.505 -6.383 -3.763 1.00 0.00 C ATOM 810 C LYS A 50 -0.708 -5.088 -3.884 1.00 0.00 C ATOM 811 O LYS A 50 0.521 -5.095 -3.797 1.00 0.00 O ATOM 812 CB LYS A 50 -0.710 -7.414 -2.961 1.00 0.00 C ATOM 813 CG LYS A 50 -1.584 -8.375 -2.170 1.00 0.00 C ATOM 814 CD LYS A 50 -1.572 -9.770 -2.774 1.00 0.00 C ATOM 815 CE LYS A 50 -0.561 -10.671 -2.081 1.00 0.00 C ATOM 816 NZ LYS A 50 -1.129 -11.308 -0.862 1.00 0.00 N ATOM 0 H LYS A 50 -2.832 -6.980 -5.277 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.437 -6.170 -3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.081 -7.986 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.044 -6.892 -2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.234 -8.421 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.607 -7.999 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.566 -10.210 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.335 -9.705 -3.836 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.229 -11.444 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.319 -10.088 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.409 -11.914 -0.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.422 -10.571 -0.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.953 -11.885 -1.124 1.00 0.00 H new ATOM 830 N THR A 51 -1.413 -3.978 -4.086 1.00 0.00 N ATOM 831 CA THR A 51 -0.759 -2.681 -4.217 1.00 0.00 C ATOM 832 C THR A 51 -1.570 -1.577 -3.546 1.00 0.00 C ATOM 833 O THR A 51 -2.758 -1.406 -3.822 1.00 0.00 O ATOM 834 CB THR A 51 -0.550 -2.346 -5.697 1.00 0.00 C ATOM 835 OG1 THR A 51 0.190 -3.368 -6.343 1.00 0.00 O ATOM 836 CG2 THR A 51 0.181 -1.039 -5.917 1.00 0.00 C ATOM 0 H THR A 51 -2.430 -3.951 -4.162 1.00 0.00 H new ATOM 0 HA THR A 51 0.208 -2.742 -3.717 1.00 0.00 H new ATOM 0 HB THR A 51 -1.552 -2.258 -6.118 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.312 -3.137 -7.287 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.296 -0.862 -6.986 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.390 -0.223 -5.473 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.165 -1.089 -5.450 1.00 0.00 H new ATOM 844 N PHE A 52 -0.917 -0.822 -2.668 1.00 0.00 N ATOM 845 CA PHE A 52 -1.565 0.274 -1.958 1.00 0.00 C ATOM 846 C PHE A 52 -1.301 1.600 -2.666 1.00 0.00 C ATOM 847 O PHE A 52 -0.318 1.739 -3.392 1.00 0.00 O ATOM 848 CB PHE A 52 -1.065 0.346 -0.515 1.00 0.00 C ATOM 849 CG PHE A 52 -1.580 -0.763 0.360 1.00 0.00 C ATOM 850 CD1 PHE A 52 -1.071 -2.045 0.245 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.572 -0.519 1.297 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.541 -3.066 1.049 1.00 0.00 C ATOM 853 CE2 PHE A 52 -3.046 -1.536 2.103 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.532 -2.811 1.979 1.00 0.00 C ATOM 0 H PHE A 52 0.067 -0.951 -2.431 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.639 0.087 -1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.025 0.320 -0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.360 1.303 -0.085 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.298 -2.250 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.979 0.476 1.398 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.135 -4.062 0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.819 -1.333 2.830 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.903 -3.608 2.607 1.00 0.00 H new ATOM 864 N THR A 53 -2.182 2.574 -2.451 1.00 0.00 N ATOM 865 CA THR A 53 -2.033 3.887 -3.075 1.00 0.00 C ATOM 866 C THR A 53 -2.408 5.006 -2.108 1.00 0.00 C ATOM 867 O THR A 53 -3.555 5.108 -1.672 1.00 0.00 O ATOM 868 CB THR A 53 -2.897 3.972 -4.333 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.765 2.799 -5.114 1.00 0.00 O ATOM 870 CG2 THR A 53 -2.552 5.152 -5.217 1.00 0.00 C ATOM 0 H THR A 53 -3.003 2.480 -1.853 1.00 0.00 H new ATOM 0 HA THR A 53 -0.985 4.013 -3.348 1.00 0.00 H new ATOM 0 HB THR A 53 -3.919 4.093 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.051 2.984 -6.033 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.202 5.153 -6.092 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.692 6.078 -4.659 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.513 5.075 -5.537 1.00 0.00 H new ATOM 878 N VAL A 54 -1.432 5.848 -1.782 1.00 0.00 N ATOM 879 CA VAL A 54 -1.656 6.969 -0.873 1.00 0.00 C ATOM 880 C VAL A 54 -0.944 8.220 -1.377 1.00 0.00 C ATOM 881 O VAL A 54 0.172 8.146 -1.883 1.00 0.00 O ATOM 882 CB VAL A 54 -1.160 6.638 0.555 1.00 0.00 C ATOM 883 CG1 VAL A 54 0.282 6.157 0.518 1.00 0.00 C ATOM 884 CG2 VAL A 54 -1.305 7.843 1.484 1.00 0.00 C ATOM 0 H VAL A 54 -0.477 5.776 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.730 7.153 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.783 5.836 0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.615 5.929 1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.351 5.260 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.915 6.937 0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.948 7.580 2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.717 8.674 1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.354 8.135 1.540 1.00 0.00 H new ATOM 894 N THR A 55 -1.588 9.371 -1.235 1.00 0.00 N ATOM 895 CA THR A 55 -0.995 10.625 -1.681 1.00 0.00 C ATOM 896 C THR A 55 -1.303 11.757 -0.707 1.00 0.00 C ATOM 897 O THR A 55 -2.341 11.752 -0.050 1.00 0.00 O ATOM 898 CB THR A 55 -1.492 10.985 -3.080 1.00 0.00 C ATOM 899 OG1 THR A 55 -1.220 12.342 -3.378 1.00 0.00 O ATOM 900 CG2 THR A 55 -2.973 10.765 -3.254 1.00 0.00 C ATOM 0 H THR A 55 -2.514 9.463 -0.818 1.00 0.00 H new ATOM 0 HA THR A 55 0.086 10.489 -1.715 1.00 0.00 H new ATOM 0 HB THR A 55 -0.957 10.321 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.291 12.549 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.265 11.039 -4.268 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.208 9.715 -3.080 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.519 11.382 -2.540 1.00 0.00 H new ATOM 908 N GLU A 56 -0.392 12.721 -0.617 1.00 0.00 N ATOM 909 CA GLU A 56 -0.568 13.858 0.277 1.00 0.00 C ATOM 910 C GLU A 56 0.034 15.119 -0.330 1.00 0.00 C ATOM 911 O GLU A 56 -0.719 16.108 -0.495 1.00 0.00 O ATOM 912 CB GLU A 56 0.082 13.574 1.633 1.00 0.00 C ATOM 913 CG GLU A 56 -0.721 14.086 2.814 1.00 0.00 C ATOM 914 CD GLU A 56 -0.613 15.588 2.986 1.00 0.00 C ATOM 915 OE1 GLU A 56 0.531 16.093 3.049 1.00 0.00 O ATOM 916 OE2 GLU A 56 -1.659 16.253 3.058 1.00 0.00 O ATOM 917 OXT GLU A 56 1.243 15.118 -0.635 1.00 0.00 O ATOM 0 H GLU A 56 0.476 12.737 -1.153 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.637 14.015 0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.223 12.498 1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.072 14.029 1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.768 13.814 2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.376 13.594 3.724 1.00 0.00 H new