USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 349 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 6 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= -0.435 (180deg=-0.544) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0387) USER MOD Single : A 15 MET CE :methyl -164:sc= -0.0535 (180deg=-0.386) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -124:sc= -0.0398 (180deg=-2.14!) USER MOD Single : A 32 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.068) USER MOD Single : A 33 ASN : amide:sc= -0.682 K(o=-0.68,f=-1.6) USER MOD Single : A 34 ASN : amide:sc= -0.0558 K(o=-0.056,f=1.1) USER MOD Single : A 40 SER OG : rot -69:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 9.781 16.351 -1.573 1.00 0.00 N ATOM 2 CA ALA A 3 8.849 16.289 -2.728 1.00 0.00 C ATOM 3 C ALA A 3 9.310 15.254 -3.749 1.00 0.00 C ATOM 4 O ALA A 3 8.872 15.266 -4.901 1.00 0.00 O ATOM 5 CB ALA A 3 8.727 17.657 -3.381 1.00 0.00 C ATOM 0 HA ALA A 3 7.870 15.986 -2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.041 17.597 -4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.346 18.374 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.707 17.982 -3.731 1.00 0.00 H new ATOM 10 N LEU A 4 10.194 14.360 -3.319 1.00 0.00 N ATOM 11 CA LEU A 4 10.716 13.317 -4.195 1.00 0.00 C ATOM 12 C LEU A 4 9.825 12.077 -4.157 1.00 0.00 C ATOM 13 O LEU A 4 8.735 12.103 -3.586 1.00 0.00 O ATOM 14 CB LEU A 4 12.144 12.946 -3.783 1.00 0.00 C ATOM 15 CG LEU A 4 13.158 14.092 -3.846 1.00 0.00 C ATOM 16 CD1 LEU A 4 14.506 13.641 -3.303 1.00 0.00 C ATOM 17 CD2 LEU A 4 13.304 14.601 -5.273 1.00 0.00 C ATOM 0 H LEU A 4 10.564 14.337 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 4 10.726 13.703 -5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.122 12.557 -2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.492 12.138 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 4 12.790 14.909 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.214 14.468 -3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.393 13.325 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.877 12.807 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.029 15.415 -5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.648 13.790 -5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.340 14.963 -5.631 1.00 0.00 H new ATOM 29 N GLU A 5 10.297 10.994 -4.769 1.00 0.00 N ATOM 30 CA GLU A 5 9.542 9.746 -4.806 1.00 0.00 C ATOM 31 C GLU A 5 9.774 8.929 -3.538 1.00 0.00 C ATOM 32 O GLU A 5 10.682 8.099 -3.475 1.00 0.00 O ATOM 33 CB GLU A 5 9.927 8.925 -6.040 1.00 0.00 C ATOM 34 CG GLU A 5 11.426 8.852 -6.285 1.00 0.00 C ATOM 35 CD GLU A 5 11.792 7.849 -7.362 1.00 0.00 C ATOM 36 OE1 GLU A 5 11.471 8.101 -8.542 1.00 0.00 O ATOM 37 OE2 GLU A 5 12.402 6.813 -7.023 1.00 0.00 O ATOM 0 H GLU A 5 11.198 10.956 -5.246 1.00 0.00 H new ATOM 0 HA GLU A 5 8.482 9.995 -4.864 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.537 7.913 -5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.445 9.357 -6.917 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.792 9.838 -6.572 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.930 8.583 -5.357 1.00 0.00 H new ATOM 44 N ASN A 6 8.944 9.173 -2.530 1.00 0.00 N ATOM 45 CA ASN A 6 9.048 8.465 -1.260 1.00 0.00 C ATOM 46 C ASN A 6 7.880 7.499 -1.085 1.00 0.00 C ATOM 47 O ASN A 6 7.304 7.026 -2.065 1.00 0.00 O ATOM 48 CB ASN A 6 9.090 9.462 -0.101 1.00 0.00 C ATOM 49 CG ASN A 6 10.298 10.377 -0.168 1.00 0.00 C ATOM 50 OD1 ASN A 6 11.348 10.002 -0.691 1.00 0.00 O ATOM 51 ND2 ASN A 6 10.157 11.586 0.364 1.00 0.00 N ATOM 0 H ASN A 6 8.189 9.858 -2.568 1.00 0.00 H new ATOM 0 HA ASN A 6 9.973 7.888 -1.261 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.181 10.064 -0.110 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.102 8.917 0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.936 12.244 0.349 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.269 11.856 0.788 1.00 0.00 H new ATOM 58 N VAL A 7 7.537 7.206 0.168 1.00 0.00 N ATOM 59 CA VAL A 7 6.438 6.297 0.473 1.00 0.00 C ATOM 60 C VAL A 7 5.161 6.690 -0.264 1.00 0.00 C ATOM 61 O VAL A 7 4.346 5.836 -0.602 1.00 0.00 O ATOM 62 CB VAL A 7 6.152 6.252 1.986 1.00 0.00 C ATOM 63 CG1 VAL A 7 7.325 5.641 2.733 1.00 0.00 C ATOM 64 CG2 VAL A 7 5.842 7.645 2.513 1.00 0.00 C ATOM 0 H VAL A 7 8.007 7.587 0.989 1.00 0.00 H new ATOM 0 HA VAL A 7 6.750 5.308 0.136 1.00 0.00 H new ATOM 0 HB VAL A 7 5.278 5.623 2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.104 5.618 3.800 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.495 4.625 2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.219 6.241 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.643 7.593 3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.695 8.300 2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.966 8.042 2.000 1.00 0.00 H new ATOM 74 N ASP A 8 4.994 7.987 -0.510 1.00 0.00 N ATOM 75 CA ASP A 8 3.813 8.491 -1.207 1.00 0.00 C ATOM 76 C ASP A 8 3.617 7.783 -2.543 1.00 0.00 C ATOM 77 O ASP A 8 2.530 7.282 -2.829 1.00 0.00 O ATOM 78 CB ASP A 8 3.933 9.999 -1.427 1.00 0.00 C ATOM 79 CG ASP A 8 4.042 10.766 -0.125 1.00 0.00 C ATOM 80 OD1 ASP A 8 2.990 11.084 0.468 1.00 0.00 O ATOM 81 OD2 ASP A 8 5.181 11.046 0.305 1.00 0.00 O ATOM 0 H ASP A 8 5.661 8.708 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 8 2.942 8.288 -0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.809 10.205 -2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.064 10.353 -1.982 1.00 0.00 H new ATOM 86 N ALA A 9 4.667 7.748 -3.361 1.00 0.00 N ATOM 87 CA ALA A 9 4.594 7.086 -4.660 1.00 0.00 C ATOM 88 C ALA A 9 4.116 5.652 -4.494 1.00 0.00 C ATOM 89 O ALA A 9 3.418 5.113 -5.354 1.00 0.00 O ATOM 90 CB ALA A 9 5.946 7.124 -5.355 1.00 0.00 C ATOM 0 H ALA A 9 5.572 8.167 -3.149 1.00 0.00 H new ATOM 0 HA ALA A 9 3.876 7.620 -5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.872 6.626 -6.322 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.250 8.160 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.686 6.613 -4.739 1.00 0.00 H new ATOM 96 N LYS A 10 4.501 5.041 -3.380 1.00 0.00 N ATOM 97 CA LYS A 10 4.100 3.675 -3.080 1.00 0.00 C ATOM 98 C LYS A 10 2.621 3.639 -2.726 1.00 0.00 C ATOM 99 O LYS A 10 1.881 2.749 -3.150 1.00 0.00 O ATOM 100 CB LYS A 10 4.930 3.122 -1.919 1.00 0.00 C ATOM 101 CG LYS A 10 6.431 3.293 -2.104 1.00 0.00 C ATOM 102 CD LYS A 10 7.078 2.046 -2.690 1.00 0.00 C ATOM 103 CE LYS A 10 6.564 1.741 -4.085 1.00 0.00 C ATOM 104 NZ LYS A 10 6.719 2.901 -5.005 1.00 0.00 N ATOM 0 H LYS A 10 5.092 5.472 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 10 4.273 3.055 -3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.627 3.620 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.706 2.062 -1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.621 4.143 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.891 3.523 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.159 2.180 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.882 1.195 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.102 0.884 -4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.512 1.460 -4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.483 2.609 -5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.080 3.667 -4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.702 3.239 -4.975 1.00 0.00 H new ATOM 118 N ILE A 11 2.193 4.627 -1.947 1.00 0.00 N ATOM 119 CA ILE A 11 0.804 4.722 -1.543 1.00 0.00 C ATOM 120 C ILE A 11 -0.093 4.839 -2.765 1.00 0.00 C ATOM 121 O ILE A 11 -0.976 4.010 -2.975 1.00 0.00 O ATOM 122 CB ILE A 11 0.563 5.928 -0.618 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.403 5.788 0.654 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.918 6.032 -0.286 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.246 6.943 1.623 1.00 0.00 C ATOM 0 H ILE A 11 2.791 5.370 -1.586 1.00 0.00 H new ATOM 0 HA ILE A 11 0.562 3.813 -0.993 1.00 0.00 H new ATOM 0 HB ILE A 11 0.867 6.843 -1.126 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.128 4.862 1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.453 5.700 0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.085 6.887 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.489 6.163 -1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.243 5.121 0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.872 6.771 2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.549 7.870 1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.203 7.020 1.932 1.00 0.00 H new ATOM 137 N ALA A 12 0.137 5.880 -3.563 1.00 0.00 N ATOM 138 CA ALA A 12 -0.636 6.090 -4.778 1.00 0.00 C ATOM 139 C ALA A 12 -0.620 4.825 -5.623 1.00 0.00 C ATOM 140 O ALA A 12 -1.625 4.461 -6.240 1.00 0.00 O ATOM 141 CB ALA A 12 -0.085 7.270 -5.565 1.00 0.00 C ATOM 0 H ALA A 12 0.851 6.587 -3.388 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.667 6.318 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.676 7.411 -6.470 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.136 8.171 -4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.952 7.074 -5.836 1.00 0.00 H new ATOM 147 N LYS A 13 0.533 4.157 -5.645 1.00 0.00 N ATOM 148 CA LYS A 13 0.680 2.914 -6.388 1.00 0.00 C ATOM 149 C LYS A 13 -0.401 1.929 -5.965 1.00 0.00 C ATOM 150 O LYS A 13 -0.952 1.200 -6.791 1.00 0.00 O ATOM 151 CB LYS A 13 2.063 2.302 -6.153 1.00 0.00 C ATOM 152 CG LYS A 13 2.332 1.057 -6.988 1.00 0.00 C ATOM 153 CD LYS A 13 2.242 1.347 -8.476 1.00 0.00 C ATOM 154 CE LYS A 13 2.902 0.251 -9.287 1.00 0.00 C ATOM 155 NZ LYS A 13 2.274 -1.076 -9.047 1.00 0.00 N ATOM 0 H LYS A 13 1.376 4.459 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 13 0.576 3.132 -7.451 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.824 3.050 -6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.164 2.050 -5.097 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.323 0.668 -6.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.614 0.280 -6.725 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.196 1.440 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.720 2.302 -8.693 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.838 0.496 -10.347 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.961 0.202 -9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.662 -1.770 -9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.475 -1.384 -8.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.245 -1.003 -9.181 1.00 0.00 H new ATOM 169 N LEU A 14 -0.701 1.914 -4.666 1.00 0.00 N ATOM 170 CA LEU A 14 -1.731 1.029 -4.134 1.00 0.00 C ATOM 171 C LEU A 14 -3.112 1.659 -4.283 1.00 0.00 C ATOM 172 O LEU A 14 -4.120 0.955 -4.359 1.00 0.00 O ATOM 173 CB LEU A 14 -1.463 0.703 -2.665 1.00 0.00 C ATOM 174 CG LEU A 14 -0.510 -0.470 -2.425 1.00 0.00 C ATOM 175 CD1 LEU A 14 0.926 -0.068 -2.713 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.651 -0.986 -1.001 1.00 0.00 C ATOM 0 H LEU A 14 -0.247 2.502 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.704 0.102 -4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.053 1.589 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.413 0.485 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.777 -1.274 -3.110 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.584 -0.918 -2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.014 0.248 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.212 0.755 -2.058 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.034 -1.820 -0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.413 -0.187 -0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.675 -1.322 -0.835 1.00 0.00 H new ATOM 188 N MET A 15 -3.152 2.988 -4.322 1.00 0.00 N ATOM 189 CA MET A 15 -4.410 3.710 -4.467 1.00 0.00 C ATOM 190 C MET A 15 -5.048 3.396 -5.812 1.00 0.00 C ATOM 191 O MET A 15 -6.262 3.514 -5.977 1.00 0.00 O ATOM 192 CB MET A 15 -4.184 5.217 -4.330 1.00 0.00 C ATOM 193 CG MET A 15 -3.734 5.640 -2.941 1.00 0.00 C ATOM 194 SD MET A 15 -4.951 5.260 -1.667 1.00 0.00 S ATOM 195 CE MET A 15 -6.297 6.343 -2.144 1.00 0.00 C ATOM 0 H MET A 15 -2.328 3.585 -4.255 1.00 0.00 H new ATOM 0 HA MET A 15 -5.085 3.387 -3.674 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.435 5.531 -5.057 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.108 5.739 -4.578 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.795 5.141 -2.701 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.535 6.712 -2.939 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.998 6.439 -1.315 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.900 7.325 -2.400 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.813 5.924 -3.008 1.00 0.00 H new ATOM 205 N GLY A 16 -4.215 3.003 -6.774 1.00 0.00 N ATOM 206 CA GLY A 16 -4.711 2.658 -8.094 1.00 0.00 C ATOM 207 C GLY A 16 -5.878 1.697 -8.027 1.00 0.00 C ATOM 208 O GLY A 16 -6.958 1.979 -8.545 1.00 0.00 O ATOM 0 H GLY A 16 -3.205 2.918 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.018 3.565 -8.615 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.907 2.211 -8.678 1.00 0.00 H new ATOM 212 N GLU A 17 -5.652 0.558 -7.382 1.00 0.00 N ATOM 213 CA GLU A 17 -6.690 -0.455 -7.228 1.00 0.00 C ATOM 214 C GLU A 17 -7.922 0.139 -6.553 1.00 0.00 C ATOM 215 O GLU A 17 -9.053 -0.242 -6.853 1.00 0.00 O ATOM 216 CB GLU A 17 -6.166 -1.635 -6.410 1.00 0.00 C ATOM 217 CG GLU A 17 -5.252 -2.553 -7.200 1.00 0.00 C ATOM 218 CD GLU A 17 -4.449 -3.484 -6.312 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.353 -3.082 -5.869 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.916 -4.614 -6.060 1.00 0.00 O ATOM 0 H GLU A 17 -4.758 0.313 -6.957 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.971 -0.810 -8.220 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.627 -1.256 -5.542 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.011 -2.211 -6.033 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.849 -3.145 -7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.569 -1.951 -7.800 1.00 0.00 H new ATOM 227 N GLY A 18 -7.687 1.077 -5.639 1.00 0.00 N ATOM 228 CA GLY A 18 -8.777 1.722 -4.931 1.00 0.00 C ATOM 229 C GLY A 18 -9.291 0.890 -3.772 1.00 0.00 C ATOM 230 O GLY A 18 -10.258 0.143 -3.916 1.00 0.00 O ATOM 0 H GLY A 18 -6.757 1.402 -5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.441 2.690 -4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.594 1.914 -5.626 1.00 0.00 H new ATOM 234 N TYR A 19 -8.644 1.026 -2.620 1.00 0.00 N ATOM 235 CA TYR A 19 -9.035 0.282 -1.427 1.00 0.00 C ATOM 236 C TYR A 19 -8.827 1.120 -0.170 1.00 0.00 C ATOM 237 O TYR A 19 -8.440 2.286 -0.249 1.00 0.00 O ATOM 238 CB TYR A 19 -8.230 -1.014 -1.327 1.00 0.00 C ATOM 239 CG TYR A 19 -8.963 -2.233 -1.844 1.00 0.00 C ATOM 240 CD1 TYR A 19 -8.964 -2.548 -3.197 1.00 0.00 C ATOM 241 CD2 TYR A 19 -9.653 -3.069 -0.975 1.00 0.00 C ATOM 242 CE1 TYR A 19 -9.631 -3.662 -3.670 1.00 0.00 C ATOM 243 CE2 TYR A 19 -10.322 -4.185 -1.440 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.308 -4.477 -2.787 1.00 0.00 C ATOM 245 OH TYR A 19 -10.973 -5.587 -3.253 1.00 0.00 O ATOM 0 H TYR A 19 -7.845 1.646 -2.486 1.00 0.00 H new ATOM 0 HA TYR A 19 -10.095 0.041 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.301 -0.897 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.957 -1.181 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.435 -1.912 -3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.667 -2.843 0.081 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -9.622 -3.893 -4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.853 -4.825 -0.751 1.00 0.00 H new ATOM 0 HH TYR A 19 -11.397 -6.053 -2.503 1.00 0.00 H new ATOM 255 N ALA A 20 -9.088 0.518 0.988 1.00 0.00 N ATOM 256 CA ALA A 20 -8.921 1.206 2.264 1.00 0.00 C ATOM 257 C ALA A 20 -7.529 1.814 2.377 1.00 0.00 C ATOM 258 O ALA A 20 -6.545 1.225 1.934 1.00 0.00 O ATOM 259 CB ALA A 20 -9.161 0.239 3.415 1.00 0.00 C ATOM 0 H ALA A 20 -9.416 -0.445 1.068 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.653 2.012 2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.034 0.763 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.175 -0.157 3.352 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.447 -0.582 3.355 1.00 0.00 H new ATOM 265 N PHE A 21 -7.455 2.999 2.973 1.00 0.00 N ATOM 266 CA PHE A 21 -6.181 3.682 3.147 1.00 0.00 C ATOM 267 C PHE A 21 -5.394 3.036 4.277 1.00 0.00 C ATOM 268 O PHE A 21 -4.165 3.001 4.255 1.00 0.00 O ATOM 269 CB PHE A 21 -6.401 5.169 3.439 1.00 0.00 C ATOM 270 CG PHE A 21 -7.301 5.428 4.614 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.779 5.544 5.892 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.669 5.557 4.439 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.606 5.783 6.973 1.00 0.00 C ATOM 274 CE2 PHE A 21 -9.501 5.796 5.515 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.968 5.908 6.785 1.00 0.00 C ATOM 0 H PHE A 21 -8.260 3.504 3.342 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.611 3.594 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.436 5.641 3.621 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.826 5.645 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.714 5.447 6.045 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.090 5.470 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.187 5.872 7.964 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.566 5.895 5.364 1.00 0.00 H new ATOM 0 HZ PHE A 21 -9.616 6.093 7.629 1.00 0.00 H new ATOM 285 N GLU A 22 -6.120 2.519 5.261 1.00 0.00 N ATOM 286 CA GLU A 22 -5.503 1.862 6.402 1.00 0.00 C ATOM 287 C GLU A 22 -4.716 0.638 5.951 1.00 0.00 C ATOM 288 O GLU A 22 -3.577 0.433 6.366 1.00 0.00 O ATOM 289 CB GLU A 22 -6.570 1.453 7.419 1.00 0.00 C ATOM 290 CG GLU A 22 -6.001 0.817 8.676 1.00 0.00 C ATOM 291 CD GLU A 22 -7.079 0.373 9.646 1.00 0.00 C ATOM 292 OE1 GLU A 22 -7.544 -0.780 9.531 1.00 0.00 O ATOM 293 OE2 GLU A 22 -7.458 1.180 10.521 1.00 0.00 O ATOM 0 H GLU A 22 -7.139 2.543 5.290 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.816 2.564 6.874 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.150 2.333 7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.259 0.753 6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.391 -0.043 8.399 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.342 1.529 9.172 1.00 0.00 H new ATOM 300 N GLU A 23 -5.332 -0.167 5.090 1.00 0.00 N ATOM 301 CA GLU A 23 -4.697 -1.378 4.577 1.00 0.00 C ATOM 302 C GLU A 23 -3.440 -1.052 3.773 1.00 0.00 C ATOM 303 O GLU A 23 -2.442 -1.768 3.847 1.00 0.00 O ATOM 304 CB GLU A 23 -5.682 -2.159 3.710 1.00 0.00 C ATOM 305 CG GLU A 23 -6.809 -2.783 4.509 1.00 0.00 C ATOM 306 CD GLU A 23 -7.662 -3.726 3.683 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.267 -4.899 3.524 1.00 0.00 O ATOM 308 OE2 GLU A 23 -8.725 -3.288 3.194 1.00 0.00 O ATOM 0 H GLU A 23 -6.273 -0.002 4.732 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.402 -1.988 5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.103 -1.492 2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.145 -2.943 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.390 -3.327 5.356 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.440 -1.993 4.917 1.00 0.00 H new ATOM 315 N VAL A 24 -3.497 0.033 3.012 1.00 0.00 N ATOM 316 CA VAL A 24 -2.373 0.451 2.181 1.00 0.00 C ATOM 317 C VAL A 24 -1.158 0.856 3.017 1.00 0.00 C ATOM 318 O VAL A 24 -0.144 0.157 3.030 1.00 0.00 O ATOM 319 CB VAL A 24 -2.768 1.626 1.266 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.570 2.123 0.471 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.896 1.216 0.332 1.00 0.00 C ATOM 0 H VAL A 24 -4.313 0.643 2.952 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.102 -0.412 1.573 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.118 2.444 1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.875 2.952 -0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.793 2.460 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.182 1.313 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.163 2.057 -0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.571 0.379 -0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.764 0.917 0.919 1.00 0.00 H new ATOM 331 N LYS A 25 -1.267 1.988 3.709 1.00 0.00 N ATOM 332 CA LYS A 25 -0.171 2.498 4.531 1.00 0.00 C ATOM 333 C LYS A 25 0.368 1.439 5.490 1.00 0.00 C ATOM 334 O LYS A 25 1.580 1.299 5.640 1.00 0.00 O ATOM 335 CB LYS A 25 -0.614 3.733 5.321 1.00 0.00 C ATOM 336 CG LYS A 25 -0.727 4.997 4.485 1.00 0.00 C ATOM 337 CD LYS A 25 -1.963 4.983 3.600 1.00 0.00 C ATOM 338 CE LYS A 25 -2.234 6.355 3.004 1.00 0.00 C ATOM 339 NZ LYS A 25 -3.394 6.336 2.070 1.00 0.00 N ATOM 0 H LYS A 25 -2.104 2.571 3.717 1.00 0.00 H new ATOM 0 HA LYS A 25 0.633 2.775 3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.580 3.528 5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.096 3.907 6.130 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.761 5.865 5.143 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.163 5.102 3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.830 4.256 2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.826 4.661 4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.426 7.068 3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.347 6.702 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.098 6.698 1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.741 5.361 1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.155 6.936 2.449 1.00 0.00 H new ATOM 353 N ARG A 26 -0.527 0.697 6.138 1.00 0.00 N ATOM 354 CA ARG A 26 -0.108 -0.336 7.083 1.00 0.00 C ATOM 355 C ARG A 26 0.689 -1.429 6.376 1.00 0.00 C ATOM 356 O ARG A 26 1.639 -1.975 6.935 1.00 0.00 O ATOM 357 CB ARG A 26 -1.318 -0.944 7.802 1.00 0.00 C ATOM 358 CG ARG A 26 -2.028 -2.029 7.012 1.00 0.00 C ATOM 359 CD ARG A 26 -3.336 -2.421 7.671 1.00 0.00 C ATOM 360 NE ARG A 26 -3.142 -2.923 9.028 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.119 -3.436 9.771 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.351 -3.519 9.286 1.00 0.00 N ATOM 363 NH2 ARG A 26 -3.866 -3.869 10.999 1.00 0.00 N ATOM 0 H ARG A 26 -1.537 0.790 6.028 1.00 0.00 H new ATOM 0 HA ARG A 26 0.535 0.135 7.827 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.990 -1.359 8.755 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.029 -0.150 8.028 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.220 -1.678 5.998 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.383 -2.904 6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.001 -1.558 7.697 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.829 -3.185 7.070 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.205 -2.878 9.429 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.551 -3.189 8.342 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.099 -3.913 9.857 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.920 -3.809 11.376 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.617 -4.262 11.566 1.00 0.00 H new ATOM 377 N ALA A 27 0.300 -1.741 5.144 1.00 0.00 N ATOM 378 CA ALA A 27 0.980 -2.772 4.369 1.00 0.00 C ATOM 379 C ALA A 27 2.322 -2.272 3.847 1.00 0.00 C ATOM 380 O ALA A 27 3.208 -3.063 3.523 1.00 0.00 O ATOM 381 CB ALA A 27 0.100 -3.231 3.216 1.00 0.00 C ATOM 0 H ALA A 27 -0.481 -1.296 4.662 1.00 0.00 H new ATOM 0 HA ALA A 27 1.170 -3.620 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.620 -4.001 2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.832 -3.638 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.119 -2.384 2.566 1.00 0.00 H new ATOM 387 N LEU A 28 2.466 -0.952 3.771 1.00 0.00 N ATOM 388 CA LEU A 28 3.697 -0.339 3.286 1.00 0.00 C ATOM 389 C LEU A 28 4.718 -0.178 4.410 1.00 0.00 C ATOM 390 O LEU A 28 5.901 -0.464 4.229 1.00 0.00 O ATOM 391 CB LEU A 28 3.401 1.028 2.668 1.00 0.00 C ATOM 392 CG LEU A 28 2.764 0.995 1.281 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.235 2.372 0.924 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.773 0.531 0.242 1.00 0.00 C ATOM 0 H LEU A 28 1.743 -0.285 4.040 1.00 0.00 H new ATOM 0 HA LEU A 28 4.118 -0.999 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.740 1.576 3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.333 1.590 2.608 1.00 0.00 H new ATOM 0 HG LEU A 28 1.934 0.288 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.782 2.342 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.487 2.675 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.056 3.089 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.302 0.514 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.620 1.217 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.121 -0.470 0.495 1.00 0.00 H new ATOM 406 N GLU A 29 4.253 0.281 5.569 1.00 0.00 N ATOM 407 CA GLU A 29 5.131 0.494 6.715 1.00 0.00 C ATOM 408 C GLU A 29 5.642 -0.830 7.278 1.00 0.00 C ATOM 409 O GLU A 29 6.832 -0.973 7.561 1.00 0.00 O ATOM 410 CB GLU A 29 4.404 1.286 7.808 1.00 0.00 C ATOM 411 CG GLU A 29 3.125 0.627 8.297 1.00 0.00 C ATOM 412 CD GLU A 29 2.389 1.471 9.319 1.00 0.00 C ATOM 413 OE1 GLU A 29 1.617 2.361 8.907 1.00 0.00 O ATOM 414 OE2 GLU A 29 2.586 1.242 10.530 1.00 0.00 O ATOM 0 H GLU A 29 3.274 0.512 5.739 1.00 0.00 H new ATOM 0 HA GLU A 29 5.990 1.070 6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.078 1.422 8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.167 2.279 7.427 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.469 0.439 7.447 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.364 -0.342 8.736 1.00 0.00 H new ATOM 421 N ILE A 30 4.739 -1.792 7.442 1.00 0.00 N ATOM 422 CA ILE A 30 5.107 -3.102 7.970 1.00 0.00 C ATOM 423 C ILE A 30 6.137 -3.780 7.076 1.00 0.00 C ATOM 424 O ILE A 30 7.136 -4.316 7.558 1.00 0.00 O ATOM 425 CB ILE A 30 3.876 -4.019 8.114 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.935 -3.473 9.190 1.00 0.00 C ATOM 427 CG2 ILE A 30 4.310 -5.441 8.448 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.627 -4.229 9.296 1.00 0.00 C ATOM 0 H ILE A 30 3.749 -1.690 7.218 1.00 0.00 H new ATOM 0 HA ILE A 30 5.539 -2.938 8.957 1.00 0.00 H new ATOM 0 HB ILE A 30 3.340 -4.040 7.165 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.442 -3.506 10.154 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.723 -2.425 8.977 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.430 -6.076 8.547 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.947 -5.824 7.650 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.865 -5.441 9.386 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.012 -3.785 10.079 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.097 -4.175 8.345 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.828 -5.272 9.541 1.00 0.00 H new ATOM 440 N ALA A 31 5.888 -3.755 5.773 1.00 0.00 N ATOM 441 CA ALA A 31 6.794 -4.368 4.813 1.00 0.00 C ATOM 442 C ALA A 31 7.933 -3.421 4.452 1.00 0.00 C ATOM 443 O ALA A 31 8.489 -3.497 3.358 1.00 0.00 O ATOM 444 CB ALA A 31 6.035 -4.783 3.561 1.00 0.00 C ATOM 0 H ALA A 31 5.066 -3.317 5.358 1.00 0.00 H new ATOM 0 HA ALA A 31 7.226 -5.256 5.274 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.725 -5.240 2.852 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.260 -5.501 3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.576 -3.905 3.106 1.00 0.00 H new ATOM 450 N GLN A 32 8.274 -2.533 5.387 1.00 0.00 N ATOM 451 CA GLN A 32 9.337 -1.560 5.189 1.00 0.00 C ATOM 452 C GLN A 32 8.989 -0.587 4.063 1.00 0.00 C ATOM 453 O GLN A 32 8.583 0.548 4.320 1.00 0.00 O ATOM 454 CB GLN A 32 10.665 -2.265 4.905 1.00 0.00 C ATOM 455 CG GLN A 32 11.773 -1.310 4.520 1.00 0.00 C ATOM 456 CD GLN A 32 13.020 -2.018 4.023 1.00 0.00 C ATOM 457 OE1 GLN A 32 14.136 -1.531 4.201 1.00 0.00 O ATOM 458 NE2 GLN A 32 12.836 -3.173 3.391 1.00 0.00 N ATOM 0 H GLN A 32 7.820 -2.472 6.298 1.00 0.00 H new ATOM 0 HA GLN A 32 9.443 -0.984 6.108 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.968 -2.826 5.789 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.521 -2.988 4.102 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.411 -0.636 3.744 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.030 -0.694 5.382 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.893 -3.541 3.265 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.638 -3.691 3.032 1.00 0.00 H new ATOM 467 N ASN A 33 9.144 -1.032 2.820 1.00 0.00 N ATOM 468 CA ASN A 33 8.843 -0.194 1.665 1.00 0.00 C ATOM 469 C ASN A 33 8.557 -1.055 0.436 1.00 0.00 C ATOM 470 O ASN A 33 8.783 -0.635 -0.700 1.00 0.00 O ATOM 471 CB ASN A 33 10.006 0.764 1.389 1.00 0.00 C ATOM 472 CG ASN A 33 9.646 1.849 0.391 1.00 0.00 C ATOM 473 OD1 ASN A 33 9.895 1.717 -0.807 1.00 0.00 O ATOM 474 ND2 ASN A 33 9.055 2.932 0.883 1.00 0.00 N ATOM 0 H ASN A 33 9.476 -1.968 2.587 1.00 0.00 H new ATOM 0 HA ASN A 33 7.952 0.393 1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 33 10.320 1.226 2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 33 10.857 0.197 1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.789 3.695 0.261 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.867 3.000 1.883 1.00 0.00 H new ATOM 481 N ASN A 34 8.059 -2.264 0.674 1.00 0.00 N ATOM 482 CA ASN A 34 7.741 -3.188 -0.408 1.00 0.00 C ATOM 483 C ASN A 34 6.257 -3.124 -0.756 1.00 0.00 C ATOM 484 O ASN A 34 5.399 -3.399 0.082 1.00 0.00 O ATOM 485 CB ASN A 34 8.124 -4.615 -0.020 1.00 0.00 C ATOM 486 CG ASN A 34 9.605 -4.761 0.272 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.042 -4.610 1.412 1.00 0.00 O ATOM 488 ND2 ASN A 34 10.386 -5.056 -0.761 1.00 0.00 N ATOM 0 H ASN A 34 7.867 -2.627 1.608 1.00 0.00 H new ATOM 0 HA ASN A 34 8.317 -2.893 -1.285 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.553 -4.915 0.859 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.848 -5.294 -0.827 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.391 -5.166 -0.625 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.981 -5.172 -1.690 1.00 0.00 H new ATOM 495 N VAL A 35 5.966 -2.758 -2.000 1.00 0.00 N ATOM 496 CA VAL A 35 4.587 -2.659 -2.465 1.00 0.00 C ATOM 497 C VAL A 35 4.071 -4.019 -2.923 1.00 0.00 C ATOM 498 O VAL A 35 2.873 -4.286 -2.864 1.00 0.00 O ATOM 499 CB VAL A 35 4.445 -1.621 -3.608 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.727 -1.526 -4.411 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.267 -1.949 -4.517 1.00 0.00 C ATOM 0 H VAL A 35 6.666 -2.525 -2.704 1.00 0.00 H new ATOM 0 HA VAL A 35 3.983 -2.319 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 35 4.251 -0.652 -3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.604 -0.792 -5.207 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.544 -1.219 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.956 -2.499 -4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.197 -1.201 -5.307 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.414 -2.933 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.346 -1.948 -3.934 1.00 0.00 H new ATOM 511 N GLU A 36 4.983 -4.880 -3.364 1.00 0.00 N ATOM 512 CA GLU A 36 4.612 -6.214 -3.823 1.00 0.00 C ATOM 513 C GLU A 36 3.874 -6.970 -2.724 1.00 0.00 C ATOM 514 O GLU A 36 2.768 -7.471 -2.938 1.00 0.00 O ATOM 515 CB GLU A 36 5.854 -6.989 -4.256 1.00 0.00 C ATOM 516 CG GLU A 36 6.666 -6.276 -5.323 1.00 0.00 C ATOM 517 CD GLU A 36 7.950 -7.006 -5.664 1.00 0.00 C ATOM 518 OE1 GLU A 36 8.975 -6.745 -4.999 1.00 0.00 O ATOM 519 OE2 GLU A 36 7.931 -7.837 -6.596 1.00 0.00 O ATOM 0 H GLU A 36 5.982 -4.678 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 36 3.946 -6.112 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.486 -7.165 -3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.551 -7.966 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.062 -6.171 -6.224 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.905 -5.269 -4.980 1.00 0.00 H new ATOM 526 N VAL A 37 4.489 -7.050 -1.550 1.00 0.00 N ATOM 527 CA VAL A 37 3.876 -7.727 -0.414 1.00 0.00 C ATOM 528 C VAL A 37 2.600 -7.002 -0.006 1.00 0.00 C ATOM 529 O VAL A 37 1.589 -7.626 0.329 1.00 0.00 O ATOM 530 CB VAL A 37 4.836 -7.790 0.789 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.225 -8.598 1.924 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.176 -8.373 0.371 1.00 0.00 C ATOM 0 H VAL A 37 5.410 -6.655 -1.360 1.00 0.00 H new ATOM 0 HA VAL A 37 3.642 -8.747 -0.720 1.00 0.00 H new ATOM 0 HB VAL A 37 5.002 -6.775 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.920 -8.630 2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.293 -8.131 2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.024 -9.613 1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.842 -8.410 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.029 -9.381 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.620 -7.747 -0.403 1.00 0.00 H new ATOM 542 N ALA A 38 2.657 -5.675 -0.046 1.00 0.00 N ATOM 543 CA ALA A 38 1.514 -4.849 0.303 1.00 0.00 C ATOM 544 C ALA A 38 0.375 -5.079 -0.681 1.00 0.00 C ATOM 545 O ALA A 38 -0.795 -4.918 -0.340 1.00 0.00 O ATOM 546 CB ALA A 38 1.920 -3.385 0.315 1.00 0.00 C ATOM 0 H ALA A 38 3.488 -5.150 -0.318 1.00 0.00 H new ATOM 0 HA ALA A 38 1.167 -5.126 1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.059 -2.771 0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.711 -3.233 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.282 -3.100 -0.673 1.00 0.00 H new ATOM 552 N ARG A 39 0.731 -5.465 -1.903 1.00 0.00 N ATOM 553 CA ARG A 39 -0.253 -5.723 -2.947 1.00 0.00 C ATOM 554 C ARG A 39 -0.976 -7.039 -2.693 1.00 0.00 C ATOM 555 O ARG A 39 -2.192 -7.131 -2.860 1.00 0.00 O ATOM 556 CB ARG A 39 0.423 -5.756 -4.321 1.00 0.00 C ATOM 557 CG ARG A 39 0.651 -4.381 -4.923 1.00 0.00 C ATOM 558 CD ARG A 39 1.454 -4.469 -6.206 1.00 0.00 C ATOM 559 NE ARG A 39 0.765 -5.246 -7.231 1.00 0.00 N ATOM 560 CZ ARG A 39 1.334 -5.637 -8.367 1.00 0.00 C ATOM 561 NH1 ARG A 39 2.596 -5.321 -8.625 1.00 0.00 N ATOM 562 NH2 ARG A 39 0.639 -6.341 -9.250 1.00 0.00 N ATOM 0 H ARG A 39 1.698 -5.606 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.984 -4.915 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.382 -6.267 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.190 -6.344 -5.004 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.309 -3.906 -5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.175 -3.750 -4.206 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.648 -3.464 -6.582 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.423 -4.923 -5.997 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.208 -5.504 -7.067 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.133 -4.776 -7.951 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.029 -5.623 -9.498 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.333 -6.583 -9.058 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.076 -6.641 -10.121 1.00 0.00 H new ATOM 576 N SER A 40 -0.221 -8.056 -2.288 1.00 0.00 N ATOM 577 CA SER A 40 -0.798 -9.366 -2.007 1.00 0.00 C ATOM 578 C SER A 40 -1.842 -9.260 -0.901 1.00 0.00 C ATOM 579 O SER A 40 -2.920 -9.847 -0.995 1.00 0.00 O ATOM 580 CB SER A 40 0.294 -10.359 -1.604 1.00 0.00 C ATOM 581 OG SER A 40 0.877 -10.004 -0.361 1.00 0.00 O ATOM 0 H SER A 40 0.788 -7.999 -2.148 1.00 0.00 H new ATOM 0 HA SER A 40 -1.282 -9.729 -2.914 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.129 -11.361 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.064 -10.389 -2.375 1.00 0.00 H new ATOM 0 HG SER A 40 1.394 -9.178 -0.466 1.00 0.00 H new ATOM 587 N ILE A 41 -1.515 -8.505 0.146 1.00 0.00 N ATOM 588 CA ILE A 41 -2.431 -8.316 1.267 1.00 0.00 C ATOM 589 C ILE A 41 -3.562 -7.359 0.893 1.00 0.00 C ATOM 590 O ILE A 41 -4.659 -7.428 1.449 1.00 0.00 O ATOM 591 CB ILE A 41 -1.691 -7.776 2.511 1.00 0.00 C ATOM 592 CG1 ILE A 41 -2.657 -7.600 3.686 1.00 0.00 C ATOM 593 CG2 ILE A 41 -0.997 -6.461 2.192 1.00 0.00 C ATOM 594 CD1 ILE A 41 -3.236 -8.902 4.196 1.00 0.00 C ATOM 0 H ILE A 41 -0.625 -8.016 0.241 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.853 -9.292 1.506 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.934 -8.506 2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.136 -7.100 4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.473 -6.945 3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.481 -6.097 3.081 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.274 -6.616 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.737 -5.726 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.911 -8.699 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.786 -9.394 3.394 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.429 -9.552 4.534 1.00 0.00 H new ATOM 606 N LEU A 42 -3.287 -6.471 -0.060 1.00 0.00 N ATOM 607 CA LEU A 42 -4.276 -5.498 -0.516 1.00 0.00 C ATOM 608 C LEU A 42 -5.421 -6.192 -1.254 1.00 0.00 C ATOM 609 O LEU A 42 -6.563 -5.738 -1.211 1.00 0.00 O ATOM 610 CB LEU A 42 -3.607 -4.463 -1.433 1.00 0.00 C ATOM 611 CG LEU A 42 -4.243 -3.065 -1.459 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.576 -3.091 -2.189 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.421 -2.524 -0.047 1.00 0.00 C ATOM 0 H LEU A 42 -2.385 -6.406 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.689 -4.991 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.565 -4.359 -1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.605 -4.857 -2.449 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.569 -2.400 -1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.007 -2.090 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.423 -3.426 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.255 -3.776 -1.682 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.873 -1.533 -0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.068 -3.193 0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.449 -2.458 0.443 1.00 0.00 H new ATOM 625 N ARG A 43 -5.108 -7.301 -1.920 1.00 0.00 N ATOM 626 CA ARG A 43 -6.109 -8.048 -2.678 1.00 0.00 C ATOM 627 C ARG A 43 -7.259 -8.507 -1.783 1.00 0.00 C ATOM 628 O ARG A 43 -8.382 -8.016 -1.904 1.00 0.00 O ATOM 629 CB ARG A 43 -5.463 -9.260 -3.350 1.00 0.00 C ATOM 630 CG ARG A 43 -4.340 -8.899 -4.304 1.00 0.00 C ATOM 631 CD ARG A 43 -4.792 -9.015 -5.744 1.00 0.00 C ATOM 632 NE ARG A 43 -3.782 -8.531 -6.681 1.00 0.00 N ATOM 633 CZ ARG A 43 -3.977 -8.435 -7.993 1.00 0.00 C ATOM 634 NH1 ARG A 43 -5.143 -8.782 -8.520 1.00 0.00 N ATOM 635 NH2 ARG A 43 -3.006 -7.991 -8.778 1.00 0.00 N ATOM 0 H ARG A 43 -4.171 -7.702 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.515 -7.382 -3.439 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.074 -9.927 -2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.228 -9.813 -3.895 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.003 -7.882 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.487 -9.556 -4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.023 -10.057 -5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.713 -8.448 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.875 -8.251 -6.308 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.893 -9.123 -7.919 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.290 -8.707 -9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.108 -7.722 -8.376 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.157 -7.918 -9.784 1.00 0.00 H new ATOM 649 N GLU A 44 -6.973 -9.447 -0.888 1.00 0.00 N ATOM 650 CA GLU A 44 -7.987 -9.970 0.023 1.00 0.00 C ATOM 651 C GLU A 44 -7.525 -9.864 1.473 1.00 0.00 C ATOM 652 O GLU A 44 -7.957 -8.980 2.212 1.00 0.00 O ATOM 653 CB GLU A 44 -8.312 -11.427 -0.315 1.00 0.00 C ATOM 654 CG GLU A 44 -8.831 -11.629 -1.729 1.00 0.00 C ATOM 655 CD GLU A 44 -10.091 -10.834 -2.010 1.00 0.00 C ATOM 656 OE1 GLU A 44 -11.151 -11.180 -1.445 1.00 0.00 O ATOM 657 OE2 GLU A 44 -10.021 -9.869 -2.798 1.00 0.00 O ATOM 0 H GLU A 44 -6.048 -9.862 -0.773 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.888 -9.368 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.415 -12.031 -0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -9.056 -11.797 0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.058 -11.339 -2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.031 -12.688 -1.890 1.00 0.00 H new ATOM 664 N PHE A 45 -6.644 -10.778 1.871 1.00 0.00 N ATOM 665 CA PHE A 45 -6.116 -10.798 3.229 1.00 0.00 C ATOM 666 C PHE A 45 -4.864 -11.669 3.300 1.00 0.00 C ATOM 667 O PHE A 45 -4.383 -12.002 4.383 1.00 0.00 O ATOM 668 CB PHE A 45 -7.178 -11.317 4.205 1.00 0.00 C ATOM 669 CG PHE A 45 -6.880 -11.004 5.645 1.00 0.00 C ATOM 670 CD1 PHE A 45 -6.921 -9.698 6.106 1.00 0.00 C ATOM 671 CD2 PHE A 45 -6.557 -12.015 6.536 1.00 0.00 C ATOM 672 CE1 PHE A 45 -6.647 -9.406 7.429 1.00 0.00 C ATOM 673 CE2 PHE A 45 -6.281 -11.730 7.859 1.00 0.00 C ATOM 674 CZ PHE A 45 -6.326 -10.424 8.307 1.00 0.00 C ATOM 0 H PHE A 45 -6.281 -11.516 1.269 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.849 -9.780 3.512 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -8.143 -10.885 3.941 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -7.269 -12.397 4.088 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -7.170 -8.899 5.424 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.521 -13.038 6.192 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.684 -8.384 7.776 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.030 -12.528 8.543 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.111 -10.199 9.341 1.00 0.00 H new ATOM 684 N ALA A 46 -4.341 -12.031 2.133 1.00 0.00 N ATOM 685 CA ALA A 46 -3.146 -12.862 2.051 1.00 0.00 C ATOM 686 C ALA A 46 -2.135 -12.270 1.075 1.00 0.00 C ATOM 687 O ALA A 46 -1.264 -11.495 1.524 1.00 0.00 O ATOM 688 CB ALA A 46 -3.517 -14.277 1.637 1.00 0.00 C ATOM 689 OXT ALA A 46 -2.223 -12.584 -0.131 1.00 0.00 O ATOM 0 H ALA A 46 -4.728 -11.761 1.229 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.684 -12.894 3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.616 -14.887 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.198 -14.704 2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.003 -14.255 0.662 1.00 0.00 H new TER 695 ALA A 46