USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 LYS NZ :NH3+ -167:sc= -0.171 (180deg=-0.223) USER MOD Set 1.2: A 13 GLN : amide:sc= -2.07 K(o=-2.2,f=-4.7!) USER MOD Set 2.1: A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 57 TYR OH : rot -36:sc= -0.628 USER MOD Single : A 1 MET CE :methyl 163:sc= -3.63 (180deg=-5.27!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -10.1! C(o=-10!,f=-9!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -41:sc= 0.328 USER MOD Single : A 29 GLN : amide:sc= -0.0142 K(o=-0.014,f=-2.2) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00178) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -102:sc= 1.17 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 67:sc= 0.265 USER MOD Single : A 53 GLN : amide:sc= -0.0818 K(o=-0.082,f=-1) USER MOD Single : A 55 ASN : amide:sc= -0.249 X(o=-0.25,f=-0.068) USER MOD Single : A 59 GLN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.493 8.597 0.432 1.00 0.00 N ATOM 2 CA MET A 1 -4.578 7.632 -0.232 1.00 0.00 C ATOM 3 C MET A 1 -5.348 6.678 -1.138 1.00 0.00 C ATOM 4 O MET A 1 -6.159 5.880 -0.670 1.00 0.00 O ATOM 5 CB MET A 1 -3.830 6.846 0.848 1.00 0.00 C ATOM 6 CG MET A 1 -2.473 7.435 1.200 1.00 0.00 C ATOM 7 SD MET A 1 -1.102 6.468 0.540 1.00 0.00 S ATOM 8 CE MET A 1 -0.051 6.343 1.984 1.00 0.00 C ATOM 0 H1 MET A 1 -4.942 9.234 1.042 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.992 9.155 -0.290 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.186 8.078 1.009 1.00 0.00 H new ATOM 0 HA MET A 1 -3.871 8.180 -0.856 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.444 6.807 1.748 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.694 5.819 0.510 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.413 8.453 0.815 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.379 7.498 2.284 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.673 5.541 1.839 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.477 7.285 2.133 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.661 6.127 2.861 1.00 0.00 H new ATOM 20 N TYR A 2 -5.088 6.765 -2.439 1.00 0.00 N ATOM 21 CA TYR A 2 -5.757 5.909 -3.410 1.00 0.00 C ATOM 22 C TYR A 2 -4.946 4.640 -3.661 1.00 0.00 C ATOM 23 O TYR A 2 -3.716 4.670 -3.676 1.00 0.00 O ATOM 24 CB TYR A 2 -5.970 6.661 -4.723 1.00 0.00 C ATOM 25 CG TYR A 2 -7.223 7.509 -4.739 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.590 8.260 -3.630 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.037 7.559 -5.864 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.734 9.037 -3.639 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.182 8.332 -5.881 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.526 9.069 -4.768 1.00 0.00 C ATOM 31 OH TYR A 2 -10.660 9.841 -4.782 1.00 0.00 O ATOM 0 H TYR A 2 -4.419 7.420 -2.844 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.727 5.626 -3.003 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.107 7.300 -4.910 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.018 5.942 -5.540 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.971 8.237 -2.745 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.770 6.985 -6.739 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.006 9.615 -2.768 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.805 8.359 -6.763 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.104 9.754 -5.651 1.00 0.00 H new ATOM 41 N LYS A 3 -5.645 3.528 -3.858 1.00 0.00 N ATOM 42 CA LYS A 3 -4.993 2.246 -4.108 1.00 0.00 C ATOM 43 C LYS A 3 -4.070 2.328 -5.321 1.00 0.00 C ATOM 44 O LYS A 3 -3.090 1.589 -5.418 1.00 0.00 O ATOM 45 CB LYS A 3 -6.040 1.152 -4.322 1.00 0.00 C ATOM 46 CG LYS A 3 -5.564 -0.235 -3.914 1.00 0.00 C ATOM 47 CD LYS A 3 -5.452 -1.163 -5.113 1.00 0.00 C ATOM 48 CE LYS A 3 -6.672 -2.063 -5.237 1.00 0.00 C ATOM 49 NZ LYS A 3 -6.502 -3.084 -6.306 1.00 0.00 N ATOM 0 H LYS A 3 -6.664 3.487 -3.850 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.390 1.998 -3.234 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.936 1.402 -3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.325 1.134 -5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.595 -0.157 -3.421 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.258 -0.659 -3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.340 -0.572 -6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.555 -1.775 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.854 -2.561 -4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.551 -1.455 -5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.420 -3.529 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.139 -2.628 -7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.829 -3.810 -5.989 1.00 0.00 H new ATOM 63 N LYS A 4 -4.389 3.230 -6.244 1.00 0.00 N ATOM 64 CA LYS A 4 -3.588 3.406 -7.451 1.00 0.00 C ATOM 65 C LYS A 4 -2.151 3.779 -7.102 1.00 0.00 C ATOM 66 O LYS A 4 -1.204 3.169 -7.598 1.00 0.00 O ATOM 67 CB LYS A 4 -4.205 4.485 -8.342 1.00 0.00 C ATOM 68 CG LYS A 4 -3.540 4.601 -9.704 1.00 0.00 C ATOM 69 CD LYS A 4 -4.536 5.007 -10.779 1.00 0.00 C ATOM 70 CE LYS A 4 -4.095 4.533 -12.155 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.676 3.206 -12.496 1.00 0.00 N ATOM 0 H LYS A 4 -5.196 3.850 -6.179 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.576 2.459 -7.991 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.264 4.268 -8.481 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.141 5.446 -7.832 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.736 5.335 -9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.085 3.647 -9.970 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.515 4.589 -10.546 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.645 6.091 -10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.396 5.265 -12.905 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.007 4.472 -12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.352 2.918 -13.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.369 2.502 -11.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.714 3.270 -12.491 1.00 0.00 H new ATOM 85 N ASP A 5 -1.996 4.784 -6.245 1.00 0.00 N ATOM 86 CA ASP A 5 -0.673 5.238 -5.830 1.00 0.00 C ATOM 87 C ASP A 5 0.113 4.104 -5.181 1.00 0.00 C ATOM 88 O ASP A 5 1.282 3.884 -5.497 1.00 0.00 O ATOM 89 CB ASP A 5 -0.797 6.410 -4.855 1.00 0.00 C ATOM 90 CG ASP A 5 -0.929 7.742 -5.567 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.110 8.307 -5.969 1.00 0.00 O ATOM 92 OD2 ASP A 5 -2.073 8.221 -5.723 1.00 0.00 O ATOM 0 H ASP A 5 -2.770 5.299 -5.825 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.134 5.567 -6.718 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.665 6.256 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.078 6.433 -4.206 1.00 0.00 H new ATOM 97 N VAL A 6 -0.536 3.386 -4.268 1.00 0.00 N ATOM 98 CA VAL A 6 0.091 2.279 -3.574 1.00 0.00 C ATOM 99 C VAL A 6 0.603 1.231 -4.557 1.00 0.00 C ATOM 100 O VAL A 6 1.764 0.825 -4.500 1.00 0.00 O ATOM 101 CB VAL A 6 -0.896 1.613 -2.596 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.139 0.813 -1.563 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.783 2.649 -1.918 1.00 0.00 C ATOM 0 H VAL A 6 -1.503 3.558 -3.994 1.00 0.00 H new ATOM 0 HA VAL A 6 0.934 2.685 -3.015 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.540 0.942 -3.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.845 0.346 -0.876 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.449 0.041 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.526 1.474 -1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.469 2.149 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.162 3.351 -1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.354 3.190 -2.673 1.00 0.00 H new ATOM 113 N ILE A 7 -0.273 0.797 -5.458 1.00 0.00 N ATOM 114 CA ILE A 7 0.087 -0.203 -6.455 1.00 0.00 C ATOM 115 C ILE A 7 1.229 0.287 -7.342 1.00 0.00 C ATOM 116 O ILE A 7 2.006 -0.510 -7.866 1.00 0.00 O ATOM 117 CB ILE A 7 -1.125 -0.567 -7.340 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.192 -1.284 -6.510 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.692 -1.432 -8.515 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.407 -1.697 -7.311 1.00 0.00 C ATOM 0 H ILE A 7 -1.238 1.123 -5.517 1.00 0.00 H new ATOM 0 HA ILE A 7 0.414 -1.091 -5.914 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.553 0.354 -7.735 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.750 -2.170 -6.053 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.508 -0.630 -5.697 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.561 -1.677 -9.126 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.034 -0.888 -9.119 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.239 -2.351 -8.143 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.120 -2.199 -6.657 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.873 -0.813 -7.746 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.104 -2.377 -8.107 1.00 0.00 H new ATOM 132 N ASP A 8 1.326 1.601 -7.505 1.00 0.00 N ATOM 133 CA ASP A 8 2.371 2.195 -8.325 1.00 0.00 C ATOM 134 C ASP A 8 3.701 2.188 -7.583 1.00 0.00 C ATOM 135 O ASP A 8 4.768 2.174 -8.199 1.00 0.00 O ATOM 136 CB ASP A 8 1.993 3.627 -8.715 1.00 0.00 C ATOM 137 CG ASP A 8 1.954 3.826 -10.218 1.00 0.00 C ATOM 138 OD1 ASP A 8 0.912 3.514 -10.832 1.00 0.00 O ATOM 139 OD2 ASP A 8 2.967 4.293 -10.781 1.00 0.00 O ATOM 0 H ASP A 8 0.691 2.276 -7.078 1.00 0.00 H new ATOM 0 HA ASP A 8 2.476 1.600 -9.232 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.017 3.870 -8.294 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.711 4.321 -8.278 1.00 0.00 H new ATOM 144 N HIS A 9 3.630 2.195 -6.257 1.00 0.00 N ATOM 145 CA HIS A 9 4.829 2.186 -5.433 1.00 0.00 C ATOM 146 C HIS A 9 5.310 0.757 -5.196 1.00 0.00 C ATOM 147 O HIS A 9 6.510 0.506 -5.078 1.00 0.00 O ATOM 148 CB HIS A 9 4.560 2.881 -4.094 1.00 0.00 C ATOM 149 CG HIS A 9 5.703 2.792 -3.128 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.627 3.802 -2.958 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.068 1.803 -2.278 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.511 3.438 -2.046 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.194 2.230 -1.618 1.00 0.00 N ATOM 0 H HIS A 9 2.756 2.207 -5.732 1.00 0.00 H new ATOM 0 HA HIS A 9 5.611 2.731 -5.962 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.333 3.931 -4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.674 2.439 -3.637 1.00 0.00 H new ATOM 0 HD1 HIS A 9 6.628 4.691 -3.458 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.567 0.856 -2.144 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.350 4.028 -1.708 1.00 0.00 H new ATOM 162 N PHE A 10 4.365 -0.174 -5.129 1.00 0.00 N ATOM 163 CA PHE A 10 4.686 -1.580 -4.905 1.00 0.00 C ATOM 164 C PHE A 10 4.853 -2.320 -6.228 1.00 0.00 C ATOM 165 O PHE A 10 5.653 -3.248 -6.334 1.00 0.00 O ATOM 166 CB PHE A 10 3.591 -2.244 -4.070 1.00 0.00 C ATOM 167 CG PHE A 10 3.703 -1.950 -2.604 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.525 -2.716 -1.796 1.00 0.00 C ATOM 169 CD2 PHE A 10 2.990 -0.909 -2.034 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.636 -2.449 -0.444 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.095 -0.635 -0.685 1.00 0.00 C ATOM 172 CZ PHE A 10 3.919 -1.407 0.113 1.00 0.00 C ATOM 0 H PHE A 10 3.368 0.019 -5.227 1.00 0.00 H new ATOM 0 HA PHE A 10 5.630 -1.630 -4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.617 -1.909 -4.427 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.632 -3.323 -4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.086 -3.532 -2.227 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.344 -0.304 -2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.282 -3.054 0.176 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.534 0.181 -0.254 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.002 -1.196 1.169 1.00 0.00 H new ATOM 182 N GLY A 11 4.087 -1.905 -7.231 1.00 0.00 N ATOM 183 CA GLY A 11 4.161 -2.542 -8.533 1.00 0.00 C ATOM 184 C GLY A 11 3.158 -3.669 -8.677 1.00 0.00 C ATOM 185 O GLY A 11 2.453 -3.760 -9.682 1.00 0.00 O ATOM 0 H GLY A 11 3.416 -1.139 -7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.983 -1.798 -9.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.167 -2.931 -8.688 1.00 0.00 H new ATOM 189 N THR A 12 3.093 -4.528 -7.666 1.00 0.00 N ATOM 190 CA THR A 12 2.168 -5.654 -7.674 1.00 0.00 C ATOM 191 C THR A 12 1.453 -5.774 -6.331 1.00 0.00 C ATOM 192 O THR A 12 2.011 -5.433 -5.289 1.00 0.00 O ATOM 193 CB THR A 12 2.913 -6.953 -7.987 1.00 0.00 C ATOM 194 OG1 THR A 12 4.245 -6.893 -7.510 1.00 0.00 O ATOM 195 CG2 THR A 12 2.969 -7.270 -9.466 1.00 0.00 C ATOM 0 H THR A 12 3.672 -4.465 -6.828 1.00 0.00 H new ATOM 0 HA THR A 12 1.423 -5.477 -8.450 1.00 0.00 H new ATOM 0 HB THR A 12 2.348 -7.739 -7.485 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.705 -7.733 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.511 -8.203 -9.618 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.956 -7.371 -9.855 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.481 -6.464 -9.992 1.00 0.00 H new ATOM 203 N GLN A 13 0.216 -6.256 -6.365 1.00 0.00 N ATOM 204 CA GLN A 13 -0.575 -6.416 -5.150 1.00 0.00 C ATOM 205 C GLN A 13 0.156 -7.286 -4.130 1.00 0.00 C ATOM 206 O GLN A 13 0.312 -6.902 -2.970 1.00 0.00 O ATOM 207 CB GLN A 13 -1.936 -7.032 -5.479 1.00 0.00 C ATOM 208 CG GLN A 13 -2.642 -6.359 -6.645 1.00 0.00 C ATOM 209 CD GLN A 13 -4.117 -6.701 -6.710 1.00 0.00 C ATOM 210 OE1 GLN A 13 -4.976 -5.828 -6.580 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.420 -7.978 -6.912 1.00 0.00 N ATOM 0 H GLN A 13 -0.261 -6.543 -7.220 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.725 -5.428 -4.715 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.801 -8.089 -5.708 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.574 -6.975 -4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.527 -5.278 -6.560 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.162 -6.658 -7.577 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.676 -8.669 -7.014 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.396 -8.268 -6.965 1.00 0.00 H new ATOM 220 N ARG A 14 0.601 -8.460 -4.573 1.00 0.00 N ATOM 221 CA ARG A 14 1.316 -9.394 -3.705 1.00 0.00 C ATOM 222 C ARG A 14 2.382 -8.680 -2.876 1.00 0.00 C ATOM 223 O ARG A 14 2.583 -8.993 -1.702 1.00 0.00 O ATOM 224 CB ARG A 14 1.959 -10.504 -4.542 1.00 0.00 C ATOM 225 CG ARG A 14 1.523 -11.903 -4.137 1.00 0.00 C ATOM 226 CD ARG A 14 0.410 -12.427 -5.034 1.00 0.00 C ATOM 227 NE ARG A 14 0.848 -12.582 -6.420 1.00 0.00 N ATOM 228 CZ ARG A 14 0.618 -11.690 -7.382 1.00 0.00 C ATOM 229 NH1 ARG A 14 -0.039 -10.566 -7.119 1.00 0.00 N ATOM 230 NH2 ARG A 14 1.050 -11.922 -8.614 1.00 0.00 N ATOM 0 H ARG A 14 0.479 -8.788 -5.531 1.00 0.00 H new ATOM 0 HA ARG A 14 0.593 -9.833 -3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.712 -10.345 -5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.043 -10.431 -4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.377 -12.578 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.182 -11.893 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.061 -13.388 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.438 -11.743 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 14 1.363 -13.427 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.372 -10.380 -6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.210 -9.889 -7.863 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.557 -12.782 -8.823 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.875 -11.241 -9.353 1.00 0.00 H new ATOM 244 N ALA A 15 3.063 -7.721 -3.494 1.00 0.00 N ATOM 245 CA ALA A 15 4.106 -6.965 -2.813 1.00 0.00 C ATOM 246 C ALA A 15 3.544 -6.228 -1.600 1.00 0.00 C ATOM 247 O ALA A 15 4.076 -6.334 -0.495 1.00 0.00 O ATOM 248 CB ALA A 15 4.759 -5.981 -3.774 1.00 0.00 C ATOM 0 H ALA A 15 2.911 -7.449 -4.465 1.00 0.00 H new ATOM 0 HA ALA A 15 4.861 -7.669 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.536 -5.423 -3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.202 -6.526 -4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.007 -5.288 -4.152 1.00 0.00 H new ATOM 254 N VAL A 16 2.466 -5.483 -1.817 1.00 0.00 N ATOM 255 CA VAL A 16 1.826 -4.728 -0.748 1.00 0.00 C ATOM 256 C VAL A 16 1.447 -5.636 0.418 1.00 0.00 C ATOM 257 O VAL A 16 1.675 -5.299 1.580 1.00 0.00 O ATOM 258 CB VAL A 16 0.560 -3.991 -1.239 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.387 -2.693 -0.479 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.613 -3.722 -2.736 1.00 0.00 C ATOM 0 H VAL A 16 2.016 -5.386 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 16 2.555 -3.990 -0.415 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.298 -4.637 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.508 -2.181 -0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.287 -2.905 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.257 -2.057 -0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.294 -3.202 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.481 -3.103 -2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.690 -4.667 -3.273 1.00 0.00 H new ATOM 270 N ALA A 17 0.866 -6.788 0.099 1.00 0.00 N ATOM 271 CA ALA A 17 0.456 -7.744 1.120 1.00 0.00 C ATOM 272 C ALA A 17 1.664 -8.320 1.852 1.00 0.00 C ATOM 273 O ALA A 17 1.572 -8.693 3.020 1.00 0.00 O ATOM 274 CB ALA A 17 -0.368 -8.861 0.496 1.00 0.00 C ATOM 0 H ALA A 17 0.669 -7.082 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.159 -7.217 1.849 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.668 -9.568 1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.256 -8.439 0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.229 -9.377 -0.256 1.00 0.00 H new ATOM 280 N LYS A 18 2.795 -8.389 1.156 1.00 0.00 N ATOM 281 CA LYS A 18 4.022 -8.921 1.739 1.00 0.00 C ATOM 282 C LYS A 18 4.847 -7.816 2.399 1.00 0.00 C ATOM 283 O LYS A 18 6.057 -7.959 2.575 1.00 0.00 O ATOM 284 CB LYS A 18 4.855 -9.627 0.666 1.00 0.00 C ATOM 285 CG LYS A 18 4.952 -11.131 0.864 1.00 0.00 C ATOM 286 CD LYS A 18 5.963 -11.490 1.943 1.00 0.00 C ATOM 287 CE LYS A 18 7.170 -12.207 1.362 1.00 0.00 C ATOM 288 NZ LYS A 18 7.675 -13.273 2.272 1.00 0.00 N ATOM 0 H LYS A 18 2.887 -8.083 0.187 1.00 0.00 H new ATOM 0 HA LYS A 18 3.743 -9.641 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.419 -9.425 -0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.860 -9.204 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.973 -11.527 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.238 -11.605 -0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.288 -10.584 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.488 -12.124 2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.903 -12.647 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.964 -11.485 1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.498 -13.738 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.954 -12.851 3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.926 -13.976 2.433 1.00 0.00 H new ATOM 302 N ALA A 19 4.192 -6.717 2.764 1.00 0.00 N ATOM 303 CA ALA A 19 4.874 -5.599 3.403 1.00 0.00 C ATOM 304 C ALA A 19 4.118 -5.130 4.641 1.00 0.00 C ATOM 305 O ALA A 19 4.713 -4.910 5.696 1.00 0.00 O ATOM 306 CB ALA A 19 5.040 -4.451 2.417 1.00 0.00 C ATOM 0 H ALA A 19 3.191 -6.578 2.628 1.00 0.00 H new ATOM 0 HA ALA A 19 5.860 -5.939 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.551 -3.622 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.629 -4.787 1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.059 -4.121 2.074 1.00 0.00 H new ATOM 312 N LEU A 20 2.805 -4.977 4.505 1.00 0.00 N ATOM 313 CA LEU A 20 1.968 -4.533 5.612 1.00 0.00 C ATOM 314 C LEU A 20 1.654 -5.691 6.555 1.00 0.00 C ATOM 315 O LEU A 20 1.483 -5.496 7.759 1.00 0.00 O ATOM 316 CB LEU A 20 0.669 -3.923 5.084 1.00 0.00 C ATOM 317 CG LEU A 20 0.850 -2.767 4.100 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.411 -2.569 3.272 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.207 -1.487 4.842 1.00 0.00 C ATOM 0 H LEU A 20 2.298 -5.154 3.638 1.00 0.00 H new ATOM 0 HA LEU A 20 2.517 -3.774 6.169 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.089 -4.707 4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.081 -3.570 5.931 1.00 0.00 H new ATOM 0 HG LEU A 20 1.669 -3.014 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.264 -1.742 2.577 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.626 -3.479 2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.248 -2.343 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.332 -0.674 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.408 -1.236 5.540 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.137 -1.633 5.392 1.00 0.00 H new ATOM 331 N GLY A 21 1.577 -6.897 6.001 1.00 0.00 N ATOM 332 CA GLY A 21 1.284 -8.067 6.807 1.00 0.00 C ATOM 333 C GLY A 21 -0.103 -8.620 6.546 1.00 0.00 C ATOM 334 O GLY A 21 -0.712 -9.228 7.426 1.00 0.00 O ATOM 0 H GLY A 21 1.712 -7.084 5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.024 -8.840 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.376 -7.810 7.862 1.00 0.00 H new ATOM 338 N ILE A 22 -0.604 -8.407 5.333 1.00 0.00 N ATOM 339 CA ILE A 22 -1.929 -8.888 4.958 1.00 0.00 C ATOM 340 C ILE A 22 -1.839 -9.912 3.832 1.00 0.00 C ATOM 341 O ILE A 22 -0.749 -10.248 3.370 1.00 0.00 O ATOM 342 CB ILE A 22 -2.841 -7.730 4.511 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.208 -6.975 3.341 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.110 -6.788 5.675 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.105 -5.905 2.757 1.00 0.00 C ATOM 0 H ILE A 22 -0.113 -7.905 4.594 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.359 -9.358 5.842 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.793 -8.144 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.278 -6.515 3.676 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.948 -7.687 2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.756 -5.975 5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.600 -7.335 6.480 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.167 -6.378 6.037 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.592 -5.411 1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.025 -6.361 2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.345 -5.171 3.527 1.00 0.00 H new ATOM 357 N SER A 23 -2.993 -10.407 3.395 1.00 0.00 N ATOM 358 CA SER A 23 -3.045 -11.394 2.323 1.00 0.00 C ATOM 359 C SER A 23 -3.146 -10.712 0.961 1.00 0.00 C ATOM 360 O SER A 23 -3.513 -9.541 0.869 1.00 0.00 O ATOM 361 CB SER A 23 -4.232 -12.336 2.523 1.00 0.00 C ATOM 362 OG SER A 23 -4.043 -13.553 1.819 1.00 0.00 O ATOM 0 H SER A 23 -3.905 -10.140 3.767 1.00 0.00 H new ATOM 0 HA SER A 23 -2.123 -11.974 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.361 -12.543 3.585 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.146 -11.852 2.180 1.00 0.00 H new ATOM 0 HG SER A 23 -4.815 -14.139 1.965 1.00 0.00 H new ATOM 368 N ASP A 24 -2.816 -11.452 -0.092 1.00 0.00 N ATOM 369 CA ASP A 24 -2.871 -10.919 -1.447 1.00 0.00 C ATOM 370 C ASP A 24 -4.284 -10.464 -1.797 1.00 0.00 C ATOM 371 O ASP A 24 -4.472 -9.529 -2.575 1.00 0.00 O ATOM 372 CB ASP A 24 -2.398 -11.972 -2.452 1.00 0.00 C ATOM 373 CG ASP A 24 -1.090 -12.618 -2.038 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.363 -12.015 -1.221 1.00 0.00 O ATOM 375 OD2 ASP A 24 -0.794 -13.726 -2.531 1.00 0.00 O ATOM 0 H ASP A 24 -2.508 -12.422 -0.033 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.208 -10.055 -1.497 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.163 -12.741 -2.556 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.277 -11.508 -3.431 1.00 0.00 H new ATOM 380 N ALA A 25 -5.277 -11.132 -1.216 1.00 0.00 N ATOM 381 CA ALA A 25 -6.673 -10.795 -1.466 1.00 0.00 C ATOM 382 C ALA A 25 -7.043 -9.467 -0.811 1.00 0.00 C ATOM 383 O ALA A 25 -7.865 -8.716 -1.333 1.00 0.00 O ATOM 384 CB ALA A 25 -7.580 -11.909 -0.962 1.00 0.00 C ATOM 0 H ALA A 25 -5.140 -11.909 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.811 -10.688 -2.542 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.620 -11.646 -1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.339 -12.837 -1.480 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.431 -12.042 0.110 1.00 0.00 H new ATOM 390 N ALA A 26 -6.427 -9.187 0.333 1.00 0.00 N ATOM 391 CA ALA A 26 -6.692 -7.950 1.059 1.00 0.00 C ATOM 392 C ALA A 26 -6.369 -6.732 0.202 1.00 0.00 C ATOM 393 O ALA A 26 -7.131 -5.765 0.168 1.00 0.00 O ATOM 394 CB ALA A 26 -5.890 -7.916 2.351 1.00 0.00 C ATOM 0 H ALA A 26 -5.742 -9.799 0.777 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.754 -7.919 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.097 -6.988 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.171 -8.763 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.826 -7.973 2.120 1.00 0.00 H new ATOM 400 N VAL A 27 -5.235 -6.784 -0.490 1.00 0.00 N ATOM 401 CA VAL A 27 -4.811 -5.685 -1.348 1.00 0.00 C ATOM 402 C VAL A 27 -5.758 -5.517 -2.532 1.00 0.00 C ATOM 403 O VAL A 27 -6.197 -4.407 -2.836 1.00 0.00 O ATOM 404 CB VAL A 27 -3.380 -5.906 -1.874 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.910 -4.702 -2.678 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.428 -6.189 -0.722 1.00 0.00 C ATOM 0 H VAL A 27 -4.593 -7.577 -0.473 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.831 -4.780 -0.740 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.387 -6.773 -2.535 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.897 -4.879 -3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.577 -4.548 -3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.919 -3.815 -2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.422 -6.343 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.426 -5.343 -0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.753 -7.085 -0.193 1.00 0.00 H new ATOM 416 N SER A 28 -6.070 -6.624 -3.196 1.00 0.00 N ATOM 417 CA SER A 28 -6.967 -6.597 -4.346 1.00 0.00 C ATOM 418 C SER A 28 -8.385 -6.229 -3.922 1.00 0.00 C ATOM 419 O SER A 28 -9.142 -5.644 -4.697 1.00 0.00 O ATOM 420 CB SER A 28 -6.968 -7.957 -5.048 1.00 0.00 C ATOM 421 OG SER A 28 -7.819 -8.874 -4.383 1.00 0.00 O ATOM 0 H SER A 28 -5.716 -7.551 -2.958 1.00 0.00 H new ATOM 0 HA SER A 28 -6.607 -5.837 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.295 -7.836 -6.081 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.954 -8.354 -5.079 1.00 0.00 H new ATOM 0 HG SER A 28 -7.707 -8.780 -3.414 1.00 0.00 H new ATOM 427 N GLN A 29 -8.740 -6.575 -2.690 1.00 0.00 N ATOM 428 CA GLN A 29 -10.060 -6.280 -2.163 1.00 0.00 C ATOM 429 C GLN A 29 -10.220 -4.791 -1.862 1.00 0.00 C ATOM 430 O GLN A 29 -11.340 -4.290 -1.750 1.00 0.00 O ATOM 431 CB GLN A 29 -10.320 -7.098 -0.897 1.00 0.00 C ATOM 432 CG GLN A 29 -10.920 -8.469 -1.172 1.00 0.00 C ATOM 433 CD GLN A 29 -10.950 -9.350 0.062 1.00 0.00 C ATOM 434 OE1 GLN A 29 -10.080 -9.255 0.927 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.960 -10.215 0.149 1.00 0.00 N ATOM 0 H GLN A 29 -8.126 -7.062 -2.037 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.791 -6.553 -2.925 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.382 -7.223 -0.356 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.992 -6.540 -0.245 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.934 -8.348 -1.552 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.343 -8.964 -1.953 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.659 -10.259 -0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.034 -10.833 0.957 1.00 0.00 H new ATOM 444 N TRP A 30 -9.104 -4.088 -1.728 1.00 0.00 N ATOM 445 CA TRP A 30 -9.127 -2.657 -1.436 1.00 0.00 C ATOM 446 C TRP A 30 -10.000 -1.908 -2.431 1.00 0.00 C ATOM 447 O TRP A 30 -10.230 -2.371 -3.549 1.00 0.00 O ATOM 448 CB TRP A 30 -7.709 -2.084 -1.469 1.00 0.00 C ATOM 449 CG TRP A 30 -6.895 -2.424 -0.256 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.357 -2.906 0.935 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.475 -2.302 -0.117 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.309 -3.095 1.806 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.143 -2.732 1.181 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.451 -1.874 -0.967 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.832 -2.745 1.650 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.150 -1.888 -0.501 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.850 -2.321 0.796 1.00 0.00 C ATOM 0 H TRP A 30 -8.168 -4.484 -1.817 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.547 -2.529 -0.438 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.196 -2.456 -2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.766 -1.000 -1.565 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.394 -3.109 1.160 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.386 -3.447 2.760 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.673 -1.539 -1.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.599 -3.077 2.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.351 -1.559 -1.149 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.823 -2.320 1.130 1.00 0.00 H new ATOM 468 N LYS A 31 -10.500 -0.746 -2.016 1.00 0.00 N ATOM 469 CA LYS A 31 -11.350 0.072 -2.867 1.00 0.00 C ATOM 470 C LYS A 31 -10.600 1.306 -3.357 1.00 0.00 C ATOM 471 O LYS A 31 -9.394 1.420 -3.167 1.00 0.00 O ATOM 472 CB LYS A 31 -12.610 0.490 -2.102 1.00 0.00 C ATOM 473 CG LYS A 31 -13.830 -0.361 -2.425 1.00 0.00 C ATOM 474 CD LYS A 31 -14.730 0.319 -3.438 1.00 0.00 C ATOM 475 CE LYS A 31 -15.920 -0.563 -3.809 1.00 0.00 C ATOM 476 NZ LYS A 31 -16.910 -0.651 -2.707 1.00 0.00 N ATOM 0 H LYS A 31 -10.328 -0.352 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.639 -0.520 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.411 0.433 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.834 1.532 -2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.508 -1.327 -2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.391 -0.556 -1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.089 1.264 -3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -14.157 0.555 -4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.404 -0.163 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.566 -1.563 -4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.710 -1.245 -3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.460 -1.072 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -17.255 0.302 -2.473 1.00 0.00 H new ATOM 490 N GLU A 32 -11.320 2.230 -3.984 1.00 0.00 N ATOM 491 CA GLU A 32 -10.720 3.457 -4.497 1.00 0.00 C ATOM 492 C GLU A 32 -9.835 4.114 -3.442 1.00 0.00 C ATOM 493 O GLU A 32 -8.868 4.800 -3.770 1.00 0.00 O ATOM 494 CB GLU A 32 -11.810 4.435 -4.949 1.00 0.00 C ATOM 495 CG GLU A 32 -11.680 4.856 -6.404 1.00 0.00 C ATOM 496 CD GLU A 32 -13.030 5.094 -7.061 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.740 6.019 -6.626 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.360 4.356 -8.012 1.00 0.00 O ATOM 0 H GLU A 32 -12.323 2.152 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.099 3.196 -5.354 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.786 3.974 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.775 5.323 -4.317 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.084 5.767 -6.464 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.141 4.086 -6.956 1.00 0.00 H new ATOM 505 N VAL A 33 -10.170 3.893 -2.175 1.00 0.00 N ATOM 506 CA VAL A 33 -9.402 4.457 -1.071 1.00 0.00 C ATOM 507 C VAL A 33 -8.987 3.368 -0.085 1.00 0.00 C ATOM 508 O VAL A 33 -9.832 2.690 0.498 1.00 0.00 O ATOM 509 CB VAL A 33 -10.200 5.535 -0.319 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.340 6.216 0.730 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.770 6.557 -1.294 1.00 0.00 C ATOM 0 H VAL A 33 -10.968 3.327 -1.887 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.513 4.915 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 33 -11.030 5.047 0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.929 6.974 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.989 5.476 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.484 6.688 0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.331 7.312 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.955 7.036 -1.837 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.432 6.056 -2.000 1.00 0.00 H new ATOM 521 N ILE A 34 -7.681 3.207 0.095 1.00 0.00 N ATOM 522 CA ILE A 34 -7.152 2.198 1.009 1.00 0.00 C ATOM 523 C ILE A 34 -7.718 2.376 2.415 1.00 0.00 C ATOM 524 O ILE A 34 -8.151 3.468 2.786 1.00 0.00 O ATOM 525 CB ILE A 34 -5.615 2.253 1.083 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.155 3.633 1.551 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.003 1.917 -0.266 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.668 3.710 1.818 1.00 0.00 C ATOM 0 H ILE A 34 -6.968 3.761 -0.379 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.457 1.229 0.614 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.277 1.511 1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.420 4.372 0.795 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.694 3.899 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.916 1.961 -0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.306 0.913 -0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.347 2.635 -1.010 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.409 4.716 2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.400 2.994 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.122 3.475 0.905 1.00 0.00 H new ATOM 540 N PRO A 35 -7.718 1.300 3.223 1.00 0.00 N ATOM 541 CA PRO A 35 -8.231 1.346 4.596 1.00 0.00 C ATOM 542 C PRO A 35 -7.587 2.458 5.416 1.00 0.00 C ATOM 543 O PRO A 35 -6.808 3.255 4.894 1.00 0.00 O ATOM 544 CB PRO A 35 -7.855 -0.025 5.163 1.00 0.00 C ATOM 545 CG PRO A 35 -7.741 -0.909 3.971 1.00 0.00 C ATOM 546 CD PRO A 35 -7.217 -0.039 2.863 1.00 0.00 C ATOM 0 HA PRO A 35 -9.301 1.554 4.625 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.916 0.019 5.715 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.615 -0.389 5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.066 -1.743 4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.708 -1.337 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.128 -0.062 2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.588 -0.360 1.889 1.00 0.00 H new ATOM 554 N GLU A 36 -7.919 2.507 6.701 1.00 0.00 N ATOM 555 CA GLU A 36 -7.375 3.523 7.595 1.00 0.00 C ATOM 556 C GLU A 36 -6.080 3.048 8.246 1.00 0.00 C ATOM 557 O GLU A 36 -5.126 3.814 8.386 1.00 0.00 O ATOM 558 CB GLU A 36 -8.399 3.884 8.673 1.00 0.00 C ATOM 559 CG GLU A 36 -7.897 4.917 9.670 1.00 0.00 C ATOM 560 CD GLU A 36 -8.986 5.399 10.608 1.00 0.00 C ATOM 561 OE1 GLU A 36 -10.170 5.240 10.267 1.00 0.00 O ATOM 562 OE2 GLU A 36 -8.649 5.935 11.685 1.00 0.00 O ATOM 0 H GLU A 36 -8.563 1.854 7.148 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.153 4.409 7.000 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.301 4.264 8.193 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.681 2.979 9.211 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.083 4.487 10.254 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.485 5.769 9.129 1.00 0.00 H new ATOM 569 N LYS A 37 -6.054 1.782 8.651 1.00 0.00 N ATOM 570 CA LYS A 37 -4.875 1.211 9.297 1.00 0.00 C ATOM 571 C LYS A 37 -3.827 0.787 8.273 1.00 0.00 C ATOM 572 O LYS A 37 -2.659 0.603 8.612 1.00 0.00 O ATOM 573 CB LYS A 37 -5.271 0.014 10.162 1.00 0.00 C ATOM 574 CG LYS A 37 -6.100 0.392 11.380 1.00 0.00 C ATOM 575 CD LYS A 37 -6.158 -0.745 12.388 1.00 0.00 C ATOM 576 CE LYS A 37 -4.815 -0.958 13.068 1.00 0.00 C ATOM 577 NZ LYS A 37 -4.912 -0.823 14.546 1.00 0.00 N ATOM 0 H LYS A 37 -6.833 1.133 8.544 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.438 1.984 9.929 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.835 -0.693 9.554 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.368 -0.500 10.492 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.673 1.277 11.852 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.111 0.654 11.067 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.917 -0.527 13.140 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.462 -1.663 11.885 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.435 -1.949 12.818 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.095 -0.235 12.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.975 -0.975 14.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.250 0.131 14.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.579 -1.530 14.916 1.00 0.00 H new ATOM 591 N ASP A 38 -4.241 0.642 7.018 1.00 0.00 N ATOM 592 CA ASP A 38 -3.319 0.247 5.962 1.00 0.00 C ATOM 593 C ASP A 38 -2.508 1.451 5.501 1.00 0.00 C ATOM 594 O ASP A 38 -1.283 1.383 5.392 1.00 0.00 O ATOM 595 CB ASP A 38 -4.081 -0.364 4.785 1.00 0.00 C ATOM 596 CG ASP A 38 -4.020 -1.879 4.783 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.012 -2.432 5.272 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.979 -2.511 4.294 1.00 0.00 O ATOM 0 H ASP A 38 -5.202 0.791 6.710 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.638 -0.507 6.357 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.122 -0.045 4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.667 0.015 3.851 1.00 0.00 H new ATOM 603 N ALA A 39 -3.198 2.558 5.246 1.00 0.00 N ATOM 604 CA ALA A 39 -2.540 3.783 4.813 1.00 0.00 C ATOM 605 C ALA A 39 -1.484 4.218 5.823 1.00 0.00 C ATOM 606 O ALA A 39 -0.519 4.898 5.474 1.00 0.00 O ATOM 607 CB ALA A 39 -3.566 4.889 4.610 1.00 0.00 C ATOM 0 H ALA A 39 -4.212 2.631 5.332 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.042 3.587 3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.061 5.799 4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.285 4.583 3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.088 5.078 5.548 1.00 0.00 H new ATOM 613 N TYR A 40 -1.669 3.817 7.079 1.00 0.00 N ATOM 614 CA TYR A 40 -0.729 4.163 8.136 1.00 0.00 C ATOM 615 C TYR A 40 0.536 3.315 8.041 1.00 0.00 C ATOM 616 O TYR A 40 1.650 3.835 8.073 1.00 0.00 O ATOM 617 CB TYR A 40 -1.382 3.975 9.507 1.00 0.00 C ATOM 618 CG TYR A 40 -0.461 4.290 10.663 1.00 0.00 C ATOM 619 CD1 TYR A 40 0.060 5.566 10.831 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.110 3.311 11.583 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.904 5.858 11.884 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.733 3.595 12.640 1.00 0.00 C ATOM 623 CZ TYR A 40 1.238 4.870 12.785 1.00 0.00 C ATOM 624 OH TYR A 40 2.079 5.157 13.837 1.00 0.00 O ATOM 0 H TYR A 40 -2.461 3.253 7.387 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.451 5.210 8.013 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.263 4.613 9.571 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.727 2.945 9.598 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.199 6.343 10.127 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.502 2.311 11.470 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.301 6.856 12.001 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.995 2.823 13.349 1.00 0.00 H new ATOM 0 HH TYR A 40 2.212 4.351 14.379 1.00 0.00 H new ATOM 634 N ARG A 41 0.354 2.002 7.926 1.00 0.00 N ATOM 635 CA ARG A 41 1.479 1.079 7.828 1.00 0.00 C ATOM 636 C ARG A 41 2.231 1.266 6.515 1.00 0.00 C ATOM 637 O ARG A 41 3.440 1.044 6.443 1.00 0.00 O ATOM 638 CB ARG A 41 0.990 -0.366 7.946 1.00 0.00 C ATOM 639 CG ARG A 41 0.889 -0.859 9.381 1.00 0.00 C ATOM 640 CD ARG A 41 -0.342 -1.728 9.587 1.00 0.00 C ATOM 641 NE ARG A 41 -0.551 -2.054 10.995 1.00 0.00 N ATOM 642 CZ ARG A 41 -0.972 -1.177 11.904 1.00 0.00 C ATOM 643 NH1 ARG A 41 -1.229 0.077 11.557 1.00 0.00 N ATOM 644 NH2 ARG A 41 -1.136 -1.558 13.165 1.00 0.00 N ATOM 0 H ARG A 41 -0.562 1.554 7.898 1.00 0.00 H new ATOM 0 HA ARG A 41 2.163 1.295 8.649 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.012 -0.450 7.472 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.668 -1.017 7.394 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.784 -1.428 9.635 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.851 -0.006 10.058 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.220 -1.211 9.200 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.236 -2.649 9.013 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.364 -3.009 11.300 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.104 0.374 10.589 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.551 0.744 12.258 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.940 -2.521 13.436 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.458 -0.887 13.863 1.00 0.00 H new ATOM 658 N LEU A 42 1.509 1.675 5.476 1.00 0.00 N ATOM 659 CA LEU A 42 2.111 1.890 4.165 1.00 0.00 C ATOM 660 C LEU A 42 3.230 2.925 4.237 1.00 0.00 C ATOM 661 O LEU A 42 4.264 2.780 3.587 1.00 0.00 O ATOM 662 CB LEU A 42 1.050 2.342 3.161 1.00 0.00 C ATOM 663 CG LEU A 42 0.075 1.252 2.714 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.255 1.863 2.298 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.671 0.439 1.576 1.00 0.00 C ATOM 0 H LEU A 42 0.507 1.864 5.517 1.00 0.00 H new ATOM 0 HA LEU A 42 2.538 0.944 3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.480 3.160 3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.552 2.742 2.280 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.104 0.583 3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.936 1.072 1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.688 2.400 3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.095 2.555 1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.036 -0.332 1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.880 1.095 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.597 -0.030 1.910 1.00 0.00 H new ATOM 677 N GLU A 43 3.012 3.970 5.029 1.00 0.00 N ATOM 678 CA GLU A 43 4.001 5.032 5.183 1.00 0.00 C ATOM 679 C GLU A 43 5.257 4.521 5.886 1.00 0.00 C ATOM 680 O GLU A 43 6.312 5.153 5.823 1.00 0.00 O ATOM 681 CB GLU A 43 3.402 6.205 5.961 1.00 0.00 C ATOM 682 CG GLU A 43 3.508 7.535 5.231 1.00 0.00 C ATOM 683 CD GLU A 43 4.076 8.638 6.101 1.00 0.00 C ATOM 684 OE1 GLU A 43 4.883 8.327 7.002 1.00 0.00 O ATOM 685 OE2 GLU A 43 3.713 9.813 5.883 1.00 0.00 O ATOM 0 H GLU A 43 2.160 4.104 5.574 1.00 0.00 H new ATOM 0 HA GLU A 43 4.286 5.373 4.188 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.352 5.996 6.167 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.906 6.287 6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.139 7.412 4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.520 7.830 4.877 1.00 0.00 H new ATOM 692 N ILE A 44 5.143 3.379 6.557 1.00 0.00 N ATOM 693 CA ILE A 44 6.277 2.797 7.264 1.00 0.00 C ATOM 694 C ILE A 44 7.044 1.834 6.367 1.00 0.00 C ATOM 695 O ILE A 44 8.271 1.895 6.272 1.00 0.00 O ATOM 696 CB ILE A 44 5.827 2.053 8.534 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.898 2.949 9.364 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.041 1.611 9.341 1.00 0.00 C ATOM 699 CD1 ILE A 44 4.944 2.679 10.853 1.00 0.00 C ATOM 0 H ILE A 44 4.280 2.840 6.626 1.00 0.00 H new ATOM 0 HA ILE A 44 6.930 3.622 7.550 1.00 0.00 H new ATOM 0 HB ILE A 44 5.270 1.159 8.252 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.163 3.991 9.187 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.875 2.816 9.013 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.711 1.086 10.237 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.657 0.945 8.737 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.625 2.485 9.628 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.259 3.354 11.366 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.649 1.647 11.045 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.957 2.841 11.221 1.00 0.00 H new ATOM 711 N VAL A 45 6.311 0.943 5.709 1.00 0.00 N ATOM 712 CA VAL A 45 6.912 -0.040 4.813 1.00 0.00 C ATOM 713 C VAL A 45 7.639 0.637 3.658 1.00 0.00 C ATOM 714 O VAL A 45 8.740 0.238 3.283 1.00 0.00 O ATOM 715 CB VAL A 45 5.852 -0.995 4.235 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.304 -1.909 5.321 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.729 -0.215 3.565 1.00 0.00 C ATOM 0 H VAL A 45 5.295 0.881 5.779 1.00 0.00 H new ATOM 0 HA VAL A 45 7.626 -0.610 5.408 1.00 0.00 H new ATOM 0 HB VAL A 45 6.330 -1.616 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.556 -2.576 4.892 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.117 -2.499 5.744 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.846 -1.307 6.106 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.992 -0.911 3.164 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.252 0.437 4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.138 0.388 2.754 1.00 0.00 H new ATOM 727 N THR A 46 7.006 1.659 3.093 1.00 0.00 N ATOM 728 CA THR A 46 7.575 2.392 1.974 1.00 0.00 C ATOM 729 C THR A 46 8.623 3.410 2.432 1.00 0.00 C ATOM 730 O THR A 46 9.148 4.174 1.622 1.00 0.00 O ATOM 731 CB THR A 46 6.462 3.103 1.210 1.00 0.00 C ATOM 732 OG1 THR A 46 5.778 4.015 2.052 1.00 0.00 O ATOM 733 CG2 THR A 46 5.433 2.154 0.631 1.00 0.00 C ATOM 0 H THR A 46 6.093 1.998 3.396 1.00 0.00 H new ATOM 0 HA THR A 46 8.075 1.674 1.323 1.00 0.00 H new ATOM 0 HB THR A 46 6.960 3.620 0.390 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.928 3.620 2.340 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.670 2.724 0.101 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.920 1.468 -0.062 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.967 1.587 1.437 1.00 0.00 H new ATOM 741 N ALA A 47 8.932 3.416 3.729 1.00 0.00 N ATOM 742 CA ALA A 47 9.919 4.341 4.274 1.00 0.00 C ATOM 743 C ALA A 47 9.440 5.784 4.170 1.00 0.00 C ATOM 744 O ALA A 47 10.244 6.708 4.036 1.00 0.00 O ATOM 745 CB ALA A 47 11.253 4.172 3.562 1.00 0.00 C ATOM 0 H ALA A 47 8.513 2.791 4.418 1.00 0.00 H new ATOM 0 HA ALA A 47 10.052 4.107 5.330 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.979 4.869 3.980 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.611 3.151 3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.126 4.374 2.499 1.00 0.00 H new ATOM 751 N GLY A 48 8.126 5.973 4.234 1.00 0.00 N ATOM 752 CA GLY A 48 7.563 7.306 4.149 1.00 0.00 C ATOM 753 C GLY A 48 7.461 7.807 2.721 1.00 0.00 C ATOM 754 O GLY A 48 7.486 9.012 2.476 1.00 0.00 O ATOM 0 H GLY A 48 7.441 5.225 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.572 7.307 4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.179 7.994 4.728 1.00 0.00 H new ATOM 758 N ALA A 49 7.344 6.879 1.776 1.00 0.00 N ATOM 759 CA ALA A 49 7.237 7.235 0.367 1.00 0.00 C ATOM 760 C ALA A 49 5.907 7.921 0.077 1.00 0.00 C ATOM 761 O ALA A 49 5.838 8.845 -0.733 1.00 0.00 O ATOM 762 CB ALA A 49 7.394 5.996 -0.504 1.00 0.00 C ATOM 0 H ALA A 49 7.321 5.876 1.961 1.00 0.00 H new ATOM 0 HA ALA A 49 8.038 7.935 0.131 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.312 6.277 -1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.370 5.546 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.612 5.277 -0.258 1.00 0.00 H new ATOM 768 N LEU A 50 4.854 7.467 0.749 1.00 0.00 N ATOM 769 CA LEU A 50 3.525 8.040 0.565 1.00 0.00 C ATOM 770 C LEU A 50 3.172 8.970 1.722 1.00 0.00 C ATOM 771 O LEU A 50 3.988 9.205 2.612 1.00 0.00 O ATOM 772 CB LEU A 50 2.480 6.928 0.450 1.00 0.00 C ATOM 773 CG LEU A 50 2.700 5.951 -0.707 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.933 4.661 -0.470 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.285 6.588 -2.026 1.00 0.00 C ATOM 0 H LEU A 50 4.895 6.705 1.425 1.00 0.00 H new ATOM 0 HA LEU A 50 3.529 8.621 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.466 6.365 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.496 7.384 0.338 1.00 0.00 H new ATOM 0 HG LEU A 50 3.762 5.711 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.102 3.979 -1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.278 4.197 0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.868 4.880 -0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.448 5.880 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.229 6.856 -1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.880 7.484 -2.201 1.00 0.00 H new ATOM 787 N LYS A 51 1.952 9.497 1.700 1.00 0.00 N ATOM 788 CA LYS A 51 1.493 10.403 2.747 1.00 0.00 C ATOM 789 C LYS A 51 0.155 9.943 3.316 1.00 0.00 C ATOM 790 O LYS A 51 -0.882 10.055 2.660 1.00 0.00 O ATOM 791 CB LYS A 51 1.371 11.827 2.198 1.00 0.00 C ATOM 792 CG LYS A 51 2.335 12.811 2.840 1.00 0.00 C ATOM 793 CD LYS A 51 2.076 12.954 4.331 1.00 0.00 C ATOM 794 CE LYS A 51 2.488 14.327 4.838 1.00 0.00 C ATOM 795 NZ LYS A 51 3.023 14.269 6.227 1.00 0.00 N ATOM 0 H LYS A 51 1.264 9.313 0.970 1.00 0.00 H new ATOM 0 HA LYS A 51 2.228 10.395 3.552 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.546 11.809 1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.351 12.180 2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.360 12.476 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.238 13.784 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.018 12.792 4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.626 12.185 4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.244 14.747 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.629 14.998 4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.292 15.225 6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.293 13.892 6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.858 13.649 6.252 1.00 0.00 H new ATOM 809 N TYR A 52 0.183 9.427 4.540 1.00 0.00 N ATOM 810 CA TYR A 52 -1.028 8.952 5.197 1.00 0.00 C ATOM 811 C TYR A 52 -1.885 10.122 5.668 1.00 0.00 C ATOM 812 O TYR A 52 -1.411 11.004 6.385 1.00 0.00 O ATOM 813 CB TYR A 52 -0.672 8.053 6.384 1.00 0.00 C ATOM 814 CG TYR A 52 -1.858 7.662 7.240 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.082 7.331 6.665 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.755 7.624 8.624 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.163 6.972 7.446 1.00 0.00 C ATOM 818 CE2 TYR A 52 -2.832 7.265 9.411 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.033 6.939 8.818 1.00 0.00 C ATOM 820 OH TYR A 52 -5.108 6.582 9.598 1.00 0.00 O ATOM 0 H TYR A 52 1.032 9.327 5.097 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.601 8.373 4.473 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.193 7.148 6.010 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.060 8.566 7.008 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.188 7.355 5.590 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.817 7.880 9.093 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.106 6.718 6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.734 7.240 10.486 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.329 5.640 9.439 1.00 0.00 H new ATOM 830 N GLN A 53 -3.150 10.118 5.265 1.00 0.00 N ATOM 831 CA GLN A 53 -4.077 11.173 5.651 1.00 0.00 C ATOM 832 C GLN A 53 -5.349 10.578 6.242 1.00 0.00 C ATOM 833 O GLN A 53 -6.047 9.808 5.585 1.00 0.00 O ATOM 834 CB GLN A 53 -4.421 12.050 4.446 1.00 0.00 C ATOM 835 CG GLN A 53 -3.208 12.702 3.803 1.00 0.00 C ATOM 836 CD GLN A 53 -3.558 13.971 3.052 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.413 14.745 3.482 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.897 14.192 1.922 1.00 0.00 N ATOM 0 H GLN A 53 -3.557 9.395 4.671 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.595 11.790 6.409 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.935 11.443 3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.118 12.827 4.760 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.472 12.932 4.574 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.741 11.995 3.117 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.196 13.524 1.602 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.090 15.030 1.374 1.00 0.00 H new ATOM 847 N GLU A 54 -5.640 10.938 7.488 1.00 0.00 N ATOM 848 CA GLU A 54 -6.826 10.434 8.171 1.00 0.00 C ATOM 849 C GLU A 54 -8.064 11.270 7.846 1.00 0.00 C ATOM 850 O GLU A 54 -9.056 11.225 8.572 1.00 0.00 O ATOM 851 CB GLU A 54 -6.596 10.418 9.683 1.00 0.00 C ATOM 852 CG GLU A 54 -6.286 11.785 10.268 1.00 0.00 C ATOM 853 CD GLU A 54 -6.218 11.771 11.781 1.00 0.00 C ATOM 854 OE1 GLU A 54 -7.258 11.509 12.420 1.00 0.00 O ATOM 855 OE2 GLU A 54 -5.123 12.021 12.329 1.00 0.00 O ATOM 0 H GLU A 54 -5.071 11.576 8.045 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.003 9.418 7.817 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.483 10.016 10.172 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.773 9.741 9.909 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.336 12.140 9.869 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.050 12.494 9.949 1.00 0.00 H new ATOM 862 N ASN A 55 -8.007 12.028 6.753 1.00 0.00 N ATOM 863 CA ASN A 55 -9.134 12.858 6.350 1.00 0.00 C ATOM 864 C ASN A 55 -10.350 11.995 6.068 1.00 0.00 C ATOM 865 O ASN A 55 -11.330 12.024 6.814 1.00 0.00 O ATOM 866 CB ASN A 55 -8.776 13.685 5.114 1.00 0.00 C ATOM 867 CG ASN A 55 -9.365 15.082 5.166 1.00 0.00 C ATOM 868 OD1 ASN A 55 -10.060 15.507 4.246 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.081 15.804 6.244 1.00 0.00 N ATOM 0 H ASN A 55 -7.197 12.083 6.136 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.369 13.539 7.167 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.692 13.753 5.027 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.136 13.174 4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -9.444 16.753 6.333 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.499 15.410 6.983 1.00 0.00 H new ATOM 876 N ALA A 56 -10.290 11.219 4.992 1.00 0.00 N ATOM 877 CA ALA A 56 -11.380 10.337 4.621 1.00 0.00 C ATOM 878 C ALA A 56 -11.500 9.172 5.603 1.00 0.00 C ATOM 879 O ALA A 56 -12.500 8.452 5.609 1.00 0.00 O ATOM 880 CB ALA A 56 -11.190 9.820 3.204 1.00 0.00 C ATOM 0 H ALA A 56 -9.490 11.186 4.360 1.00 0.00 H new ATOM 0 HA ALA A 56 -12.306 10.911 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -12.017 9.160 2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -11.164 10.660 2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -10.252 9.268 3.141 1.00 0.00 H new ATOM 886 N TYR A 57 -10.470 8.993 6.432 1.00 0.00 N ATOM 887 CA TYR A 57 -10.460 7.919 7.417 1.00 0.00 C ATOM 888 C TYR A 57 -10.900 8.429 8.787 1.00 0.00 C ATOM 889 O TYR A 57 -10.520 7.872 9.817 1.00 0.00 O ATOM 890 CB TYR A 57 -9.066 7.310 7.508 1.00 0.00 C ATOM 891 CG TYR A 57 -8.477 6.950 6.163 1.00 0.00 C ATOM 892 CD1 TYR A 57 -9.212 6.218 5.241 1.00 0.00 C ATOM 893 CD2 TYR A 57 -7.190 7.343 5.815 1.00 0.00 C ATOM 894 CE1 TYR A 57 -8.683 5.885 4.009 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.653 7.014 4.584 1.00 0.00 C ATOM 896 CZ TYR A 57 -7.403 6.286 3.685 1.00 0.00 C ATOM 897 OH TYR A 57 -6.873 5.957 2.459 1.00 0.00 O ATOM 0 H TYR A 57 -9.635 9.579 6.438 1.00 0.00 H new ATOM 0 HA TYR A 57 -11.167 7.153 7.096 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.402 8.014 8.010 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.109 6.415 8.129 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -10.214 5.903 5.491 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.600 7.914 6.517 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -9.268 5.314 3.303 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.651 7.326 4.328 1.00 0.00 H new ATOM 0 HH TYR A 57 -7.183 5.065 2.197 1.00 0.00 H new ATOM 907 N ARG A 58 -11.700 9.488 8.794 1.00 0.00 N ATOM 908 CA ARG A 58 -12.190 10.069 10.040 1.00 0.00 C ATOM 909 C ARG A 58 -13.630 9.652 10.307 1.00 0.00 C ATOM 910 O ARG A 58 -13.940 9.062 11.344 1.00 0.00 O ATOM 911 CB ARG A 58 -12.090 11.595 9.990 1.00 0.00 C ATOM 912 CG ARG A 58 -12.060 12.248 11.362 1.00 0.00 C ATOM 913 CD ARG A 58 -12.210 13.757 11.266 1.00 0.00 C ATOM 914 NE ARG A 58 -13.600 14.181 11.455 1.00 0.00 N ATOM 915 CZ ARG A 58 -14.190 14.282 12.643 1.00 0.00 C ATOM 916 NH1 ARG A 58 -13.510 13.993 13.752 1.00 0.00 N ATOM 917 NH2 ARG A 58 -15.450 14.675 12.726 1.00 0.00 N ATOM 0 H ARG A 58 -12.024 9.963 7.951 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.567 9.697 10.853 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.189 11.874 9.444 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.937 11.988 9.428 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.862 11.840 11.977 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.121 12.006 11.860 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -11.580 14.233 12.017 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.856 14.096 10.292 1.00 0.00 H new ATOM 0 HE ARG A 58 -14.148 14.412 10.626 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -12.537 13.694 13.690 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -13.963 14.071 14.663 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -15.971 14.901 11.878 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -15.901 14.752 13.638 1.00 0.00 H new ATOM 931 N GLN A 59 -14.510 9.962 9.364 1.00 0.00 N ATOM 932 CA GLN A 59 -15.920 9.619 9.498 1.00 0.00 C ATOM 933 C GLN A 59 -16.310 8.508 8.525 1.00 0.00 C ATOM 934 O GLN A 59 -15.860 8.493 7.378 1.00 0.00 O ATOM 935 CB GLN A 59 -16.800 10.851 9.251 1.00 0.00 C ATOM 936 CG GLN A 59 -18.030 10.910 10.131 1.00 0.00 C ATOM 937 CD GLN A 59 -17.940 11.982 11.201 1.00 0.00 C ATOM 938 OE1 GLN A 59 -17.880 11.681 12.393 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.930 13.241 10.778 1.00 0.00 N ATOM 0 H GLN A 59 -14.273 10.449 8.500 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.079 9.263 10.516 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.205 11.750 9.414 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -17.111 10.860 8.206 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -18.906 11.096 9.510 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -18.177 9.940 10.607 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.982 13.444 9.780 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.871 14.005 11.451 1.00 0.00 H new ATOM 948 N ALA A 60 -17.140 7.578 8.992 1.00 0.00 N ATOM 949 CA ALA A 60 -17.580 6.463 8.163 1.00 0.00 C ATOM 950 C ALA A 60 -19.060 6.170 8.380 1.00 0.00 C ATOM 951 O ALA A 60 -19.820 6.014 7.422 1.00 0.00 O ATOM 952 CB ALA A 60 -16.740 5.225 8.457 1.00 0.00 C ATOM 0 H ALA A 60 -17.520 7.576 9.939 1.00 0.00 H new ATOM 0 HA ALA A 60 -17.443 6.740 7.118 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.078 4.399 7.832 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -15.692 5.437 8.243 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -16.848 4.953 9.507 1.00 0.00 H new ATOM 958 N ALA A 61 -19.460 6.101 9.644 1.00 0.00 N ATOM 959 CA ALA A 61 -20.850 5.828 9.986 1.00 0.00 C ATOM 960 C ALA A 61 -21.710 7.087 9.865 1.00 0.00 C ATOM 961 O ALA A 61 -21.120 8.189 9.779 1.00 0.00 O ATOM 962 CB ALA A 61 -20.950 5.259 11.394 1.00 0.00 C ATOM 963 OXT ALA A 61 -22.950 6.961 9.857 1.00 0.00 O ATOM 0 H ALA A 61 -18.844 6.230 10.446 1.00 0.00 H new ATOM 0 HA ALA A 61 -21.228 5.090 9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -21.995 5.061 11.633 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -20.382 4.330 11.452 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -20.545 5.978 12.106 1.00 0.00 H new TER 969 ALA A 61