USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=5 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 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 157:sc= -0.0823 (180deg=-0.927) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.262 USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= 0 (180deg=-1.45!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.15 F(o=-2.2!,f=-1.2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 9.072 9.725 3.775 1.00 0.00 N ATOM 2 CA ALA A 3 10.413 9.968 4.365 1.00 0.00 C ATOM 3 C ALA A 3 11.512 9.722 3.338 1.00 0.00 C ATOM 4 O ALA A 3 11.627 8.626 2.790 1.00 0.00 O ATOM 5 CB ALA A 3 10.622 9.080 5.583 1.00 0.00 C ATOM 0 HA ALA A 3 10.464 11.011 4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.609 9.268 6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.859 9.301 6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.548 8.033 5.287 1.00 0.00 H new ATOM 10 N LEU A 4 12.317 10.752 3.086 1.00 0.00 N ATOM 11 CA LEU A 4 13.413 10.663 2.124 1.00 0.00 C ATOM 12 C LEU A 4 12.891 10.349 0.723 1.00 0.00 C ATOM 13 O LEU A 4 12.655 11.256 -0.075 1.00 0.00 O ATOM 14 CB LEU A 4 14.427 9.600 2.559 1.00 0.00 C ATOM 15 CG LEU A 4 15.669 9.485 1.673 1.00 0.00 C ATOM 16 CD1 LEU A 4 16.504 10.755 1.748 1.00 0.00 C ATOM 17 CD2 LEU A 4 16.499 8.276 2.074 1.00 0.00 C ATOM 0 H LEU A 4 12.230 11.662 3.537 1.00 0.00 H new ATOM 0 HA LEU A 4 13.910 11.633 2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.746 9.820 3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 4 13.927 8.632 2.584 1.00 0.00 H new ATOM 0 HG LEU A 4 15.342 9.353 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 4 17.382 10.651 1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.908 11.603 1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.821 10.922 2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.378 8.210 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 4 16.814 8.379 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.901 7.371 1.964 1.00 0.00 H new ATOM 29 N GLU A 5 12.709 9.064 0.431 1.00 0.00 N ATOM 30 CA GLU A 5 12.210 8.642 -0.871 1.00 0.00 C ATOM 31 C GLU A 5 10.752 9.050 -1.046 1.00 0.00 C ATOM 32 O GLU A 5 10.071 9.385 -0.077 1.00 0.00 O ATOM 33 CB GLU A 5 12.350 7.125 -1.031 1.00 0.00 C ATOM 34 CG GLU A 5 11.514 6.325 -0.046 1.00 0.00 C ATOM 35 CD GLU A 5 11.669 4.829 -0.232 1.00 0.00 C ATOM 36 OE1 GLU A 5 12.654 4.265 0.289 1.00 0.00 O ATOM 37 OE2 GLU A 5 10.807 4.220 -0.899 1.00 0.00 O ATOM 0 H GLU A 5 12.900 8.299 1.078 1.00 0.00 H new ATOM 0 HA GLU A 5 12.805 9.135 -1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.063 6.848 -2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.398 6.851 -0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.801 6.593 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.464 6.595 -0.162 1.00 0.00 H new ATOM 44 N ASN A 6 10.284 9.022 -2.288 1.00 0.00 N ATOM 45 CA ASN A 6 8.906 9.388 -2.593 1.00 0.00 C ATOM 46 C ASN A 6 7.952 8.258 -2.222 1.00 0.00 C ATOM 47 O ASN A 6 7.426 7.562 -3.092 1.00 0.00 O ATOM 48 CB ASN A 6 8.767 9.731 -4.078 1.00 0.00 C ATOM 49 CG ASN A 6 9.658 10.888 -4.489 1.00 0.00 C ATOM 50 OD1 ASN A 6 10.811 10.691 -4.874 1.00 0.00 O ATOM 51 ND2 ASN A 6 9.127 12.102 -4.411 1.00 0.00 N ATOM 0 H ASN A 6 10.838 8.750 -3.100 1.00 0.00 H new ATOM 0 HA ASN A 6 8.645 10.265 -2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.016 8.854 -4.676 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.728 9.981 -4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.679 12.918 -4.676 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.167 12.219 -4.086 1.00 0.00 H new ATOM 58 N VAL A 7 7.735 8.078 -0.921 1.00 0.00 N ATOM 59 CA VAL A 7 6.848 7.031 -0.428 1.00 0.00 C ATOM 60 C VAL A 7 5.432 7.207 -0.968 1.00 0.00 C ATOM 61 O VAL A 7 4.728 6.228 -1.214 1.00 0.00 O ATOM 62 CB VAL A 7 6.801 7.011 1.112 1.00 0.00 C ATOM 63 CG1 VAL A 7 8.160 6.636 1.680 1.00 0.00 C ATOM 64 CG2 VAL A 7 6.340 8.355 1.654 1.00 0.00 C ATOM 0 H VAL A 7 8.163 8.646 -0.189 1.00 0.00 H new ATOM 0 HA VAL A 7 7.253 6.083 -0.783 1.00 0.00 H new ATOM 0 HB VAL A 7 6.079 6.256 1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.109 6.627 2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.444 5.647 1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.903 7.366 1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.314 8.319 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.032 9.133 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.343 8.578 1.275 1.00 0.00 H new ATOM 74 N ASP A 8 5.026 8.460 -1.152 1.00 0.00 N ATOM 75 CA ASP A 8 3.695 8.769 -1.664 1.00 0.00 C ATOM 76 C ASP A 8 3.439 8.046 -2.981 1.00 0.00 C ATOM 77 O ASP A 8 2.352 7.520 -3.206 1.00 0.00 O ATOM 78 CB ASP A 8 3.542 10.276 -1.861 1.00 0.00 C ATOM 79 CG ASP A 8 2.156 10.662 -2.337 1.00 0.00 C ATOM 80 OD1 ASP A 8 1.240 10.749 -1.493 1.00 0.00 O ATOM 81 OD2 ASP A 8 1.988 10.880 -3.555 1.00 0.00 O ATOM 0 H ASP A 8 5.601 9.279 -0.954 1.00 0.00 H new ATOM 0 HA ASP A 8 2.962 8.427 -0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.755 10.785 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.280 10.621 -2.585 1.00 0.00 H new ATOM 86 N ALA A 9 4.444 8.028 -3.851 1.00 0.00 N ATOM 87 CA ALA A 9 4.322 7.355 -5.138 1.00 0.00 C ATOM 88 C ALA A 9 3.983 5.886 -4.939 1.00 0.00 C ATOM 89 O ALA A 9 3.221 5.301 -5.711 1.00 0.00 O ATOM 90 CB ALA A 9 5.610 7.501 -5.933 1.00 0.00 C ATOM 0 H ALA A 9 5.349 8.470 -3.688 1.00 0.00 H new ATOM 0 HA ALA A 9 3.513 7.822 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.505 6.994 -6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.815 8.558 -6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.434 7.056 -5.375 1.00 0.00 H new ATOM 96 N LYS A 10 4.555 5.294 -3.896 1.00 0.00 N ATOM 97 CA LYS A 10 4.305 3.896 -3.579 1.00 0.00 C ATOM 98 C LYS A 10 2.889 3.735 -3.044 1.00 0.00 C ATOM 99 O LYS A 10 2.190 2.769 -3.361 1.00 0.00 O ATOM 100 CB LYS A 10 5.322 3.394 -2.551 1.00 0.00 C ATOM 101 CG LYS A 10 6.762 3.788 -2.863 1.00 0.00 C ATOM 102 CD LYS A 10 7.140 3.496 -4.311 1.00 0.00 C ATOM 103 CE LYS A 10 7.092 2.011 -4.620 1.00 0.00 C ATOM 104 NZ LYS A 10 7.537 1.718 -6.011 1.00 0.00 N ATOM 0 H LYS A 10 5.196 5.763 -3.256 1.00 0.00 H new ATOM 0 HA LYS A 10 4.411 3.302 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.054 3.784 -1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.258 2.308 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.898 4.851 -2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.436 3.249 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.461 4.028 -4.978 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.143 3.876 -4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.726 1.473 -3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.075 1.644 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.489 0.693 -6.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.917 2.211 -6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.516 2.045 -6.139 1.00 0.00 H new ATOM 118 N ILE A 11 2.469 4.695 -2.228 1.00 0.00 N ATOM 119 CA ILE A 11 1.132 4.673 -1.665 1.00 0.00 C ATOM 120 C ILE A 11 0.102 4.715 -2.782 1.00 0.00 C ATOM 121 O ILE A 11 -0.750 3.835 -2.886 1.00 0.00 O ATOM 122 CB ILE A 11 0.894 5.856 -0.716 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.934 5.848 0.410 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.519 5.783 -0.157 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.743 6.956 1.427 1.00 0.00 C ATOM 0 H ILE A 11 3.036 5.494 -1.945 1.00 0.00 H new ATOM 0 HA ILE A 11 1.031 3.751 -1.093 1.00 0.00 H new ATOM 0 HB ILE A 11 1.002 6.791 -1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.894 4.887 0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.929 5.936 -0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.688 6.623 0.517 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.237 5.825 -0.976 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.646 4.848 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.516 6.885 2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.813 7.923 0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.762 6.858 1.892 1.00 0.00 H new ATOM 137 N ALA A 12 0.183 5.755 -3.608 1.00 0.00 N ATOM 138 CA ALA A 12 -0.719 5.903 -4.737 1.00 0.00 C ATOM 139 C ALA A 12 -0.669 4.647 -5.590 1.00 0.00 C ATOM 140 O ALA A 12 -1.683 4.203 -6.133 1.00 0.00 O ATOM 141 CB ALA A 12 -0.345 7.127 -5.560 1.00 0.00 C ATOM 0 H ALA A 12 0.866 6.506 -3.513 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.736 6.043 -4.370 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.031 7.223 -6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.409 8.018 -4.936 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.674 7.018 -5.933 1.00 0.00 H new ATOM 147 N LYS A 13 0.532 4.078 -5.702 1.00 0.00 N ATOM 148 CA LYS A 13 0.727 2.852 -6.461 1.00 0.00 C ATOM 149 C LYS A 13 -0.228 1.781 -5.948 1.00 0.00 C ATOM 150 O LYS A 13 -0.752 0.979 -6.720 1.00 0.00 O ATOM 151 CB LYS A 13 2.176 2.376 -6.348 1.00 0.00 C ATOM 152 CG LYS A 13 2.507 1.196 -7.249 1.00 0.00 C ATOM 153 CD LYS A 13 2.294 1.537 -8.714 1.00 0.00 C ATOM 154 CE LYS A 13 3.016 0.557 -9.615 1.00 0.00 C ATOM 155 NZ LYS A 13 2.813 0.874 -11.056 1.00 0.00 N ATOM 0 H LYS A 13 1.381 4.450 -5.276 1.00 0.00 H new ATOM 0 HA LYS A 13 0.516 3.045 -7.513 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.841 3.205 -6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.378 2.099 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.543 0.896 -7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.883 0.344 -6.978 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.228 1.527 -8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.652 2.548 -8.911 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.082 0.571 -9.387 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.660 -0.453 -9.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.323 0.180 -11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.798 0.835 -11.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.176 1.828 -11.256 1.00 0.00 H new ATOM 169 N LEU A 14 -0.444 1.777 -4.631 1.00 0.00 N ATOM 170 CA LEU A 14 -1.361 0.823 -4.013 1.00 0.00 C ATOM 171 C LEU A 14 -2.801 1.304 -4.160 1.00 0.00 C ATOM 172 O LEU A 14 -3.728 0.503 -4.275 1.00 0.00 O ATOM 173 CB LEU A 14 -1.035 0.632 -2.528 1.00 0.00 C ATOM 174 CG LEU A 14 -0.289 -0.660 -2.184 1.00 0.00 C ATOM 175 CD1 LEU A 14 1.213 -0.432 -2.184 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.750 -1.201 -0.839 1.00 0.00 C ATOM 0 H LEU A 14 0.002 2.420 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.244 -0.133 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.436 1.479 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.966 0.656 -1.962 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.519 -1.401 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.722 -1.363 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.530 -0.096 -3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.466 0.327 -1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.209 -2.119 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.553 -0.462 -0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.819 -1.410 -0.878 1.00 0.00 H new ATOM 188 N MET A 15 -2.976 2.624 -4.153 1.00 0.00 N ATOM 189 CA MET A 15 -4.297 3.228 -4.286 1.00 0.00 C ATOM 190 C MET A 15 -4.892 2.932 -5.657 1.00 0.00 C ATOM 191 O MET A 15 -6.100 3.063 -5.859 1.00 0.00 O ATOM 192 CB MET A 15 -4.213 4.740 -4.067 1.00 0.00 C ATOM 193 CG MET A 15 -3.747 5.127 -2.672 1.00 0.00 C ATOM 194 SD MET A 15 -3.527 6.906 -2.480 1.00 0.00 S ATOM 195 CE MET A 15 -5.186 7.494 -2.812 1.00 0.00 C ATOM 0 H MET A 15 -2.215 3.297 -4.056 1.00 0.00 H new ATOM 0 HA MET A 15 -4.948 2.795 -3.526 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.530 5.168 -4.801 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.193 5.180 -4.249 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.473 4.774 -1.940 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.805 4.623 -2.455 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.324 8.473 -2.352 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.335 7.574 -3.889 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.910 6.793 -2.397 1.00 0.00 H new ATOM 205 N GLY A 16 -4.032 2.542 -6.596 1.00 0.00 N ATOM 206 CA GLY A 16 -4.489 2.215 -7.935 1.00 0.00 C ATOM 207 C GLY A 16 -5.689 1.295 -7.909 1.00 0.00 C ATOM 208 O GLY A 16 -6.721 1.583 -8.514 1.00 0.00 O ATOM 0 H GLY A 16 -3.027 2.447 -6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.745 3.132 -8.466 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.679 1.741 -8.490 1.00 0.00 H new ATOM 212 N GLU A 17 -5.540 0.183 -7.204 1.00 0.00 N ATOM 213 CA GLU A 17 -6.613 -0.794 -7.069 1.00 0.00 C ATOM 214 C GLU A 17 -7.830 -0.162 -6.403 1.00 0.00 C ATOM 215 O GLU A 17 -8.944 -0.231 -6.920 1.00 0.00 O ATOM 216 CB GLU A 17 -6.136 -1.987 -6.248 1.00 0.00 C ATOM 217 CG GLU A 17 -5.108 -2.835 -6.970 1.00 0.00 C ATOM 218 CD GLU A 17 -4.253 -3.647 -6.017 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.825 -4.410 -5.211 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.012 -3.516 -6.072 1.00 0.00 O ATOM 0 H GLU A 17 -4.681 -0.067 -6.714 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.896 -1.135 -8.065 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.709 -1.628 -5.312 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.993 -2.608 -5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.617 -3.508 -7.660 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.466 -2.190 -7.569 1.00 0.00 H new ATOM 227 N GLY A 18 -7.598 0.456 -5.248 1.00 0.00 N ATOM 228 CA GLY A 18 -8.673 1.101 -4.517 1.00 0.00 C ATOM 229 C GLY A 18 -9.108 0.306 -3.301 1.00 0.00 C ATOM 230 O GLY A 18 -9.860 -0.661 -3.420 1.00 0.00 O ATOM 0 H GLY A 18 -6.682 0.521 -4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.349 2.093 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.527 1.240 -5.180 1.00 0.00 H new ATOM 234 N TYR A 19 -8.632 0.717 -2.130 1.00 0.00 N ATOM 235 CA TYR A 19 -8.977 0.042 -0.884 1.00 0.00 C ATOM 236 C TYR A 19 -8.822 0.993 0.296 1.00 0.00 C ATOM 237 O TYR A 19 -8.543 2.178 0.112 1.00 0.00 O ATOM 238 CB TYR A 19 -8.091 -1.191 -0.684 1.00 0.00 C ATOM 239 CG TYR A 19 -8.780 -2.327 0.040 1.00 0.00 C ATOM 240 CD1 TYR A 19 -9.897 -2.949 -0.507 1.00 0.00 C ATOM 241 CD2 TYR A 19 -8.316 -2.776 1.270 1.00 0.00 C ATOM 242 CE1 TYR A 19 -10.530 -3.986 0.150 1.00 0.00 C ATOM 243 CE2 TYR A 19 -8.944 -3.815 1.933 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.050 -4.415 1.370 1.00 0.00 C ATOM 245 OH TYR A 19 -10.678 -5.447 2.029 1.00 0.00 O ATOM 0 H TYR A 19 -8.006 1.515 -2.018 1.00 0.00 H new ATOM 0 HA TYR A 19 -10.017 -0.278 -0.942 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.752 -1.545 -1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.202 -0.901 -0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -10.276 -2.616 -1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -7.451 -2.307 1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -11.396 -4.458 -0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.569 -4.155 2.887 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.214 -5.627 2.873 1.00 0.00 H new ATOM 255 N ALA A 20 -9.006 0.475 1.507 1.00 0.00 N ATOM 256 CA ALA A 20 -8.874 1.289 2.708 1.00 0.00 C ATOM 257 C ALA A 20 -7.518 1.981 2.736 1.00 0.00 C ATOM 258 O ALA A 20 -6.501 1.384 2.383 1.00 0.00 O ATOM 259 CB ALA A 20 -9.056 0.436 3.953 1.00 0.00 C ATOM 0 H ALA A 20 -9.246 -0.501 1.681 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.653 2.051 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.954 1.061 4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.047 -0.018 3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.298 -0.347 3.972 1.00 0.00 H new ATOM 265 N PHE A 21 -7.505 3.240 3.158 1.00 0.00 N ATOM 266 CA PHE A 21 -6.268 4.002 3.222 1.00 0.00 C ATOM 267 C PHE A 21 -5.426 3.521 4.389 1.00 0.00 C ATOM 268 O PHE A 21 -4.202 3.426 4.295 1.00 0.00 O ATOM 269 CB PHE A 21 -6.567 5.497 3.368 1.00 0.00 C ATOM 270 CG PHE A 21 -7.472 6.037 2.298 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.961 6.422 1.067 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.834 6.162 2.522 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.792 6.920 0.082 1.00 0.00 C ATOM 274 CE2 PHE A 21 -9.669 6.660 1.540 1.00 0.00 C ATOM 275 CZ PHE A 21 -9.148 7.040 0.319 1.00 0.00 C ATOM 0 H PHE A 21 -8.335 3.751 3.459 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.714 3.849 2.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.024 5.674 4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.628 6.050 3.351 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.902 6.331 0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.248 5.867 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.382 7.215 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.729 6.752 1.727 1.00 0.00 H new ATOM 0 HZ PHE A 21 -9.799 7.430 -0.449 1.00 0.00 H new ATOM 285 N GLU A 22 -6.097 3.199 5.485 1.00 0.00 N ATOM 286 CA GLU A 22 -5.420 2.723 6.682 1.00 0.00 C ATOM 287 C GLU A 22 -4.712 1.399 6.405 1.00 0.00 C ATOM 288 O GLU A 22 -3.571 1.199 6.820 1.00 0.00 O ATOM 289 CB GLU A 22 -6.425 2.558 7.827 1.00 0.00 C ATOM 290 CG GLU A 22 -5.786 2.519 9.208 1.00 0.00 C ATOM 291 CD GLU A 22 -4.960 1.269 9.443 1.00 0.00 C ATOM 292 OE1 GLU A 22 -5.557 0.186 9.617 1.00 0.00 O ATOM 293 OE2 GLU A 22 -3.715 1.374 9.454 1.00 0.00 O ATOM 0 H GLU A 22 -7.112 3.259 5.570 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.672 3.460 6.974 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.140 3.380 7.791 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.989 1.638 7.672 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.151 3.396 9.334 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.567 2.580 9.966 1.00 0.00 H new ATOM 300 N GLU A 23 -5.393 0.508 5.688 1.00 0.00 N ATOM 301 CA GLU A 23 -4.836 -0.801 5.362 1.00 0.00 C ATOM 302 C GLU A 23 -3.647 -0.692 4.409 1.00 0.00 C ATOM 303 O GLU A 23 -2.694 -1.464 4.506 1.00 0.00 O ATOM 304 CB GLU A 23 -5.915 -1.697 4.758 1.00 0.00 C ATOM 305 CG GLU A 23 -6.960 -2.126 5.771 1.00 0.00 C ATOM 306 CD GLU A 23 -7.911 -3.174 5.227 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.514 -4.356 5.155 1.00 0.00 O ATOM 308 OE2 GLU A 23 -9.053 -2.813 4.873 1.00 0.00 O ATOM 0 H GLU A 23 -6.331 0.669 5.322 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.475 -1.246 6.289 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.404 -1.168 3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.447 -2.583 4.329 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.461 -2.520 6.656 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.531 -1.254 6.088 1.00 0.00 H new ATOM 315 N VAL A 24 -3.706 0.267 3.491 1.00 0.00 N ATOM 316 CA VAL A 24 -2.630 0.464 2.522 1.00 0.00 C ATOM 317 C VAL A 24 -1.328 0.878 3.205 1.00 0.00 C ATOM 318 O VAL A 24 -0.321 0.175 3.114 1.00 0.00 O ATOM 319 CB VAL A 24 -3.010 1.525 1.466 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.800 1.927 0.632 1.00 0.00 C ATOM 321 CG2 VAL A 24 -4.121 1.005 0.564 1.00 0.00 C ATOM 0 H VAL A 24 -4.485 0.919 3.396 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.479 -0.494 2.025 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.369 2.409 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.097 2.675 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.031 2.343 1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.405 1.051 0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.376 1.765 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.783 0.103 0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.000 0.774 1.166 1.00 0.00 H new ATOM 331 N LYS A 25 -1.353 2.020 3.889 1.00 0.00 N ATOM 332 CA LYS A 25 -0.164 2.527 4.571 1.00 0.00 C ATOM 333 C LYS A 25 0.403 1.503 5.548 1.00 0.00 C ATOM 334 O LYS A 25 1.608 1.255 5.556 1.00 0.00 O ATOM 335 CB LYS A 25 -0.470 3.833 5.306 1.00 0.00 C ATOM 336 CG LYS A 25 -0.574 5.042 4.393 1.00 0.00 C ATOM 337 CD LYS A 25 -1.869 5.041 3.598 1.00 0.00 C ATOM 338 CE LYS A 25 -2.052 6.338 2.828 1.00 0.00 C ATOM 339 NZ LYS A 25 -3.258 6.299 1.956 1.00 0.00 N ATOM 0 H LYS A 25 -2.180 2.610 3.986 1.00 0.00 H new ATOM 0 HA LYS A 25 0.587 2.720 3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.407 3.721 5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.310 4.014 6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.514 5.953 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.273 5.053 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.870 4.201 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.712 4.896 4.274 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.138 7.168 3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.169 6.526 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.991 6.552 0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.663 5.341 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.964 6.977 2.309 1.00 0.00 H new ATOM 353 N ARG A 26 -0.457 0.910 6.373 1.00 0.00 N ATOM 354 CA ARG A 26 -0.001 -0.082 7.341 1.00 0.00 C ATOM 355 C ARG A 26 0.639 -1.267 6.625 1.00 0.00 C ATOM 356 O ARG A 26 1.564 -1.891 7.142 1.00 0.00 O ATOM 357 CB ARG A 26 -1.152 -0.563 8.229 1.00 0.00 C ATOM 358 CG ARG A 26 -2.157 -1.453 7.519 1.00 0.00 C ATOM 359 CD ARG A 26 -2.813 -2.422 8.486 1.00 0.00 C ATOM 360 NE ARG A 26 -3.429 -1.736 9.619 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.018 -2.366 10.631 1.00 0.00 C ATOM 362 NH1 ARG A 26 -4.077 -3.691 10.646 1.00 0.00 N ATOM 363 NH2 ARG A 26 -4.548 -1.672 11.629 1.00 0.00 N ATOM 0 H ARG A 26 -1.460 1.096 6.391 1.00 0.00 H new ATOM 0 HA ARG A 26 0.744 0.393 7.980 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.738 -1.107 9.078 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.673 0.306 8.631 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.920 -0.837 7.044 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.657 -2.009 6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.570 -3.002 7.959 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.068 -3.128 8.852 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.406 -0.716 9.635 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.670 -4.228 9.880 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.529 -4.173 11.423 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.504 -0.653 11.621 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.999 -2.157 12.404 1.00 0.00 H new ATOM 377 N ALA A 27 0.139 -1.569 5.430 1.00 0.00 N ATOM 378 CA ALA A 27 0.670 -2.674 4.644 1.00 0.00 C ATOM 379 C ALA A 27 2.032 -2.312 4.067 1.00 0.00 C ATOM 380 O ALA A 27 2.851 -3.184 3.783 1.00 0.00 O ATOM 381 CB ALA A 27 -0.298 -3.047 3.530 1.00 0.00 C ATOM 0 H ALA A 27 -0.630 -1.065 4.988 1.00 0.00 H new ATOM 0 HA ALA A 27 0.792 -3.536 5.299 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.114 -3.874 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.253 -3.346 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.449 -2.188 2.877 1.00 0.00 H new ATOM 387 N LEU A 28 2.260 -1.015 3.898 1.00 0.00 N ATOM 388 CA LEU A 28 3.518 -0.516 3.361 1.00 0.00 C ATOM 389 C LEU A 28 4.594 -0.452 4.437 1.00 0.00 C ATOM 390 O LEU A 28 5.726 -0.884 4.223 1.00 0.00 O ATOM 391 CB LEU A 28 3.316 0.871 2.755 1.00 0.00 C ATOM 392 CG LEU A 28 2.675 0.884 1.371 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.216 2.288 1.025 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.659 0.373 0.334 1.00 0.00 C ATOM 0 H LEU A 28 1.584 -0.286 4.127 1.00 0.00 H new ATOM 0 HA LEU A 28 3.849 -1.209 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.696 1.459 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.284 1.369 2.695 1.00 0.00 H new ATOM 0 HG LEU A 28 1.806 0.226 1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.760 2.288 0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.486 2.624 1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.072 2.962 1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.190 0.387 -0.650 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.542 1.012 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.952 -0.647 0.582 1.00 0.00 H new ATOM 406 N GLU A 29 4.233 0.090 5.595 1.00 0.00 N ATOM 407 CA GLU A 29 5.169 0.226 6.703 1.00 0.00 C ATOM 408 C GLU A 29 5.629 -1.137 7.216 1.00 0.00 C ATOM 409 O GLU A 29 6.825 -1.420 7.266 1.00 0.00 O ATOM 410 CB GLU A 29 4.526 1.021 7.842 1.00 0.00 C ATOM 411 CG GLU A 29 5.460 1.274 9.014 1.00 0.00 C ATOM 412 CD GLU A 29 6.632 2.162 8.645 1.00 0.00 C ATOM 413 OE1 GLU A 29 7.675 1.622 8.219 1.00 0.00 O ATOM 414 OE2 GLU A 29 6.506 3.397 8.782 1.00 0.00 O ATOM 0 H GLU A 29 3.296 0.443 5.790 1.00 0.00 H new ATOM 0 HA GLU A 29 6.044 0.762 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.177 1.978 7.454 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.648 0.483 8.198 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.900 1.737 9.827 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.835 0.321 9.387 1.00 0.00 H new ATOM 421 N ILE A 30 4.668 -1.975 7.598 1.00 0.00 N ATOM 422 CA ILE A 30 4.966 -3.306 8.118 1.00 0.00 C ATOM 423 C ILE A 30 5.799 -4.127 7.136 1.00 0.00 C ATOM 424 O ILE A 30 6.733 -4.822 7.535 1.00 0.00 O ATOM 425 CB ILE A 30 3.674 -4.077 8.447 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.840 -3.293 9.463 1.00 0.00 C ATOM 427 CG2 ILE A 30 4.012 -5.460 8.985 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.509 -3.939 9.790 1.00 0.00 C ATOM 0 H ILE A 30 3.673 -1.754 7.557 1.00 0.00 H new ATOM 0 HA ILE A 30 5.544 -3.159 9.030 1.00 0.00 H new ATOM 0 HB ILE A 30 3.089 -4.195 7.535 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.415 -3.182 10.382 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.661 -2.290 9.076 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.091 -5.996 9.214 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.577 -6.014 8.236 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.610 -5.362 9.891 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.976 -3.326 10.516 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.914 -4.026 8.881 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.679 -4.931 10.208 1.00 0.00 H new ATOM 440 N ALA A 31 5.462 -4.040 5.854 1.00 0.00 N ATOM 441 CA ALA A 31 6.179 -4.788 4.824 1.00 0.00 C ATOM 442 C ALA A 31 7.558 -4.195 4.543 1.00 0.00 C ATOM 443 O ALA A 31 8.182 -4.515 3.531 1.00 0.00 O ATOM 444 CB ALA A 31 5.361 -4.841 3.544 1.00 0.00 C ATOM 0 H ALA A 31 4.699 -3.461 5.502 1.00 0.00 H new ATOM 0 HA ALA A 31 6.326 -5.801 5.200 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.908 -5.401 2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.408 -5.332 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.180 -3.828 3.186 1.00 0.00 H new ATOM 450 N GLN A 32 8.029 -3.331 5.440 1.00 0.00 N ATOM 451 CA GLN A 32 9.336 -2.698 5.289 1.00 0.00 C ATOM 452 C GLN A 32 9.420 -1.920 3.979 1.00 0.00 C ATOM 453 O GLN A 32 10.376 -2.067 3.216 1.00 0.00 O ATOM 454 CB GLN A 32 10.447 -3.751 5.346 1.00 0.00 C ATOM 455 CG GLN A 32 10.347 -4.672 6.549 1.00 0.00 C ATOM 456 CD GLN A 32 11.528 -5.615 6.663 1.00 0.00 C ATOM 457 OE1 GLN A 32 11.506 -6.724 6.128 1.00 0.00 O ATOM 458 NE2 GLN A 32 12.568 -5.178 7.363 1.00 0.00 N ATOM 0 H GLN A 32 7.523 -3.053 6.281 1.00 0.00 H new ATOM 0 HA GLN A 32 9.468 -1.997 6.113 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.416 -4.350 4.436 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.414 -3.247 5.363 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.278 -4.072 7.456 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.428 -5.254 6.481 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.543 -4.252 7.789 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.392 -5.769 7.475 1.00 0.00 H new ATOM 467 N ASN A 33 8.412 -1.090 3.729 1.00 0.00 N ATOM 468 CA ASN A 33 8.360 -0.282 2.514 1.00 0.00 C ATOM 469 C ASN A 33 8.416 -1.162 1.266 1.00 0.00 C ATOM 470 O ASN A 33 9.305 -1.015 0.428 1.00 0.00 O ATOM 471 CB ASN A 33 9.507 0.733 2.498 1.00 0.00 C ATOM 472 CG ASN A 33 9.461 1.674 3.688 1.00 0.00 C ATOM 473 OD1 ASN A 33 8.390 1.986 4.207 1.00 0.00 O ATOM 474 ND2 ASN A 33 10.629 2.134 4.122 1.00 0.00 N ATOM 0 H ASN A 33 7.617 -0.959 4.354 1.00 0.00 H new ATOM 0 HA ASN A 33 7.412 0.257 2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 33 10.459 0.202 2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.462 1.314 1.577 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.662 2.773 4.916 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.493 1.848 3.661 1.00 0.00 H new ATOM 481 N ASN A 34 7.457 -2.077 1.152 1.00 0.00 N ATOM 482 CA ASN A 34 7.390 -2.980 0.008 1.00 0.00 C ATOM 483 C ASN A 34 5.992 -2.985 -0.600 1.00 0.00 C ATOM 484 O ASN A 34 5.075 -3.615 -0.074 1.00 0.00 O ATOM 485 CB ASN A 34 7.787 -4.398 0.419 1.00 0.00 C ATOM 486 CG ASN A 34 9.267 -4.524 0.730 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.085 -3.712 0.070 1.00 0.00 O flip ATOM 488 ND2 ASN A 34 9.672 -5.344 1.553 1.00 0.00 N flip ATOM 0 H ASN A 34 6.715 -2.212 1.839 1.00 0.00 H new ATOM 0 HA ASN A 34 8.093 -2.621 -0.744 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.209 -4.693 1.295 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.528 -5.090 -0.382 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.010 -5.949 2.038 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.670 -5.419 1.750 1.00 0.00 H new ATOM 495 N VAL A 35 5.840 -2.273 -1.711 1.00 0.00 N ATOM 496 CA VAL A 35 4.554 -2.188 -2.399 1.00 0.00 C ATOM 497 C VAL A 35 4.125 -3.549 -2.943 1.00 0.00 C ATOM 498 O VAL A 35 2.935 -3.840 -3.028 1.00 0.00 O ATOM 499 CB VAL A 35 4.592 -1.153 -3.550 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.956 -1.130 -4.205 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.511 -1.429 -4.585 1.00 0.00 C ATOM 0 H VAL A 35 6.591 -1.745 -2.156 1.00 0.00 H new ATOM 0 HA VAL A 35 3.822 -1.858 -1.662 1.00 0.00 H new ATOM 0 HB VAL A 35 4.396 -0.173 -3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.960 -0.396 -5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.710 -0.861 -3.465 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.181 -2.116 -4.611 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.567 -0.683 -5.378 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.659 -2.422 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.531 -1.380 -4.110 1.00 0.00 H new ATOM 511 N GLU A 36 5.097 -4.380 -3.302 1.00 0.00 N ATOM 512 CA GLU A 36 4.805 -5.706 -3.840 1.00 0.00 C ATOM 513 C GLU A 36 4.011 -6.546 -2.845 1.00 0.00 C ATOM 514 O GLU A 36 2.878 -6.941 -3.122 1.00 0.00 O ATOM 515 CB GLU A 36 6.099 -6.424 -4.215 1.00 0.00 C ATOM 516 CG GLU A 36 6.905 -5.710 -5.289 1.00 0.00 C ATOM 517 CD GLU A 36 6.161 -5.613 -6.607 1.00 0.00 C ATOM 518 OE1 GLU A 36 6.211 -6.584 -7.389 1.00 0.00 O ATOM 519 OE2 GLU A 36 5.530 -4.564 -6.856 1.00 0.00 O ATOM 0 H GLU A 36 6.091 -4.161 -3.231 1.00 0.00 H new ATOM 0 HA GLU A 36 4.197 -5.575 -4.735 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.715 -6.533 -3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.859 -7.429 -4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.157 -4.707 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.845 -6.239 -5.445 1.00 0.00 H new ATOM 526 N VAL A 37 4.611 -6.822 -1.688 1.00 0.00 N ATOM 527 CA VAL A 37 3.949 -7.614 -0.655 1.00 0.00 C ATOM 528 C VAL A 37 2.609 -6.994 -0.279 1.00 0.00 C ATOM 529 O VAL A 37 1.588 -7.685 -0.193 1.00 0.00 O ATOM 530 CB VAL A 37 4.822 -7.735 0.609 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.156 -8.637 1.636 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.208 -8.253 0.254 1.00 0.00 C ATOM 0 H VAL A 37 5.551 -6.510 -1.444 1.00 0.00 H new ATOM 0 HA VAL A 37 3.788 -8.610 -1.067 1.00 0.00 H new ATOM 0 HB VAL A 37 4.931 -6.743 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.788 -8.709 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.189 -8.219 1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.013 -9.630 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.810 -8.332 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.121 -9.235 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.687 -7.564 -0.441 1.00 0.00 H new ATOM 542 N ALA A 38 2.619 -5.684 -0.060 1.00 0.00 N ATOM 543 CA ALA A 38 1.412 -4.962 0.299 1.00 0.00 C ATOM 544 C ALA A 38 0.343 -5.151 -0.768 1.00 0.00 C ATOM 545 O ALA A 38 -0.836 -5.303 -0.457 1.00 0.00 O ATOM 546 CB ALA A 38 1.729 -3.489 0.488 1.00 0.00 C ATOM 0 H ALA A 38 3.454 -5.102 -0.126 1.00 0.00 H new ATOM 0 HA ALA A 38 1.027 -5.359 1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.819 -2.953 0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.466 -3.375 1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.129 -3.081 -0.440 1.00 0.00 H new ATOM 552 N ARG A 39 0.769 -5.146 -2.029 1.00 0.00 N ATOM 553 CA ARG A 39 -0.147 -5.329 -3.148 1.00 0.00 C ATOM 554 C ARG A 39 -0.684 -6.754 -3.173 1.00 0.00 C ATOM 555 O ARG A 39 -1.830 -6.989 -3.556 1.00 0.00 O ATOM 556 CB ARG A 39 0.545 -5.007 -4.476 1.00 0.00 C ATOM 557 CG ARG A 39 0.537 -3.528 -4.820 1.00 0.00 C ATOM 558 CD ARG A 39 1.200 -3.271 -6.158 1.00 0.00 C ATOM 559 NE ARG A 39 0.445 -3.843 -7.268 1.00 0.00 N ATOM 560 CZ ARG A 39 0.483 -3.365 -8.509 1.00 0.00 C ATOM 561 NH1 ARG A 39 1.230 -2.306 -8.793 1.00 0.00 N ATOM 562 NH2 ARG A 39 -0.229 -3.944 -9.466 1.00 0.00 N ATOM 0 H ARG A 39 1.744 -5.017 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.982 -4.641 -3.015 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.577 -5.356 -4.433 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.054 -5.561 -5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.490 -3.164 -4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.055 -2.968 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.306 -2.197 -6.308 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.205 -3.692 -6.150 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.145 -4.654 -7.082 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.777 -1.856 -8.059 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.257 -1.942 -9.745 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.807 -4.757 -9.251 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.199 -3.577 -10.417 1.00 0.00 H new ATOM 576 N SER A 40 0.153 -7.703 -2.762 1.00 0.00 N ATOM 577 CA SER A 40 -0.243 -9.104 -2.727 1.00 0.00 C ATOM 578 C SER A 40 -1.473 -9.277 -1.848 1.00 0.00 C ATOM 579 O SER A 40 -2.427 -9.957 -2.225 1.00 0.00 O ATOM 580 CB SER A 40 0.903 -9.973 -2.205 1.00 0.00 C ATOM 581 OG SER A 40 0.533 -11.341 -2.175 1.00 0.00 O ATOM 0 H SER A 40 1.108 -7.526 -2.449 1.00 0.00 H new ATOM 0 HA SER A 40 -0.484 -9.422 -3.741 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.780 -9.844 -2.840 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.184 -9.647 -1.204 1.00 0.00 H new ATOM 0 HG SER A 40 1.283 -11.875 -1.839 1.00 0.00 H new ATOM 587 N ILE A 41 -1.443 -8.657 -0.672 1.00 0.00 N ATOM 588 CA ILE A 41 -2.566 -8.735 0.253 1.00 0.00 C ATOM 589 C ILE A 41 -3.651 -7.729 -0.131 1.00 0.00 C ATOM 590 O ILE A 41 -4.823 -7.904 0.209 1.00 0.00 O ATOM 591 CB ILE A 41 -2.124 -8.486 1.712 1.00 0.00 C ATOM 592 CG1 ILE A 41 -3.290 -8.727 2.678 1.00 0.00 C ATOM 593 CG2 ILE A 41 -1.582 -7.073 1.875 1.00 0.00 C ATOM 594 CD1 ILE A 41 -3.762 -10.165 2.713 1.00 0.00 C ATOM 0 H ILE A 41 -0.657 -8.098 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.968 -9.746 0.185 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.327 -9.190 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.987 -8.429 3.682 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.125 -8.086 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.276 -6.918 2.910 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.723 -6.935 1.218 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.358 -6.353 1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.588 -10.260 3.418 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.097 -10.462 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.941 -10.810 3.027 1.00 0.00 H new ATOM 606 N LEU A 42 -3.251 -6.681 -0.848 1.00 0.00 N ATOM 607 CA LEU A 42 -4.186 -5.647 -1.287 1.00 0.00 C ATOM 608 C LEU A 42 -5.154 -6.210 -2.323 1.00 0.00 C ATOM 609 O LEU A 42 -6.294 -5.758 -2.436 1.00 0.00 O ATOM 610 CB LEU A 42 -3.421 -4.452 -1.872 1.00 0.00 C ATOM 611 CG LEU A 42 -3.968 -3.067 -1.503 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.350 -2.855 -2.103 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.011 -2.892 0.009 1.00 0.00 C ATOM 0 H LEU A 42 -2.285 -6.525 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.758 -5.308 -0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.384 -4.512 -1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.417 -4.543 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.296 -2.316 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.718 -1.867 -1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.291 -2.931 -3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.032 -3.615 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.402 -1.903 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.657 -3.654 0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.005 -2.993 0.416 1.00 0.00 H new ATOM 625 N ARG A 43 -4.686 -7.201 -3.078 1.00 0.00 N ATOM 626 CA ARG A 43 -5.503 -7.838 -4.105 1.00 0.00 C ATOM 627 C ARG A 43 -6.307 -8.993 -3.516 1.00 0.00 C ATOM 628 O ARG A 43 -7.358 -9.364 -4.039 1.00 0.00 O ATOM 629 CB ARG A 43 -4.620 -8.349 -5.244 1.00 0.00 C ATOM 630 CG ARG A 43 -3.837 -7.256 -5.942 1.00 0.00 C ATOM 631 CD ARG A 43 -4.583 -6.757 -7.161 1.00 0.00 C ATOM 632 NE ARG A 43 -4.577 -7.729 -8.250 1.00 0.00 N ATOM 633 CZ ARG A 43 -5.342 -7.629 -9.332 1.00 0.00 C ATOM 634 NH1 ARG A 43 -6.178 -6.607 -9.467 1.00 0.00 N ATOM 635 NH2 ARG A 43 -5.275 -8.554 -10.281 1.00 0.00 N ATOM 0 H ARG A 43 -3.743 -7.580 -2.997 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.197 -7.094 -4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.923 -9.088 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.245 -8.860 -5.976 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.663 -6.430 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.859 -7.635 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.613 -6.529 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.131 -5.826 -7.505 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.950 -8.530 -8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.235 -5.895 -8.739 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.764 -6.534 -10.299 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.636 -9.343 -10.180 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.863 -8.476 -11.111 1.00 0.00 H new ATOM 649 N GLU A 44 -5.800 -9.555 -2.422 1.00 0.00 N ATOM 650 CA GLU A 44 -6.460 -10.670 -1.751 1.00 0.00 C ATOM 651 C GLU A 44 -7.874 -10.289 -1.324 1.00 0.00 C ATOM 652 O GLU A 44 -8.758 -11.144 -1.236 1.00 0.00 O ATOM 653 CB GLU A 44 -5.647 -11.110 -0.531 1.00 0.00 C ATOM 654 CG GLU A 44 -6.211 -12.334 0.172 1.00 0.00 C ATOM 655 CD GLU A 44 -6.286 -13.546 -0.736 1.00 0.00 C ATOM 656 OE1 GLU A 44 -5.263 -14.247 -0.878 1.00 0.00 O ATOM 657 OE2 GLU A 44 -7.371 -13.793 -1.307 1.00 0.00 O ATOM 0 H GLU A 44 -4.931 -9.255 -1.980 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.524 -11.499 -2.455 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.625 -11.321 -0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.599 -10.284 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.590 -12.570 1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -7.208 -12.105 0.549 1.00 0.00 H new ATOM 664 N PHE A 45 -8.083 -9.003 -1.060 1.00 0.00 N ATOM 665 CA PHE A 45 -9.392 -8.509 -0.645 1.00 0.00 C ATOM 666 C PHE A 45 -9.844 -7.356 -1.533 1.00 0.00 C ATOM 667 O PHE A 45 -9.142 -6.355 -1.674 1.00 0.00 O ATOM 668 CB PHE A 45 -9.353 -8.057 0.817 1.00 0.00 C ATOM 669 CG PHE A 45 -9.035 -9.165 1.781 1.00 0.00 C ATOM 670 CD1 PHE A 45 -9.928 -10.206 1.980 1.00 0.00 C ATOM 671 CD2 PHE A 45 -7.843 -9.165 2.488 1.00 0.00 C ATOM 672 CE1 PHE A 45 -9.639 -11.226 2.866 1.00 0.00 C ATOM 673 CE2 PHE A 45 -7.549 -10.183 3.376 1.00 0.00 C ATOM 674 CZ PHE A 45 -8.448 -11.214 3.566 1.00 0.00 C ATOM 0 H PHE A 45 -7.363 -8.284 -1.126 1.00 0.00 H new ATOM 0 HA PHE A 45 -10.108 -9.325 -0.746 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -8.609 -7.268 0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -10.318 -7.623 1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.861 -10.220 1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.136 -8.361 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -10.343 -12.032 3.011 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.617 -10.172 3.921 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.220 -12.009 4.260 1.00 0.00 H new ATOM 684 N ALA A 46 -11.023 -7.504 -2.131 1.00 0.00 N ATOM 685 CA ALA A 46 -11.570 -6.476 -3.006 1.00 0.00 C ATOM 686 C ALA A 46 -13.069 -6.671 -3.210 1.00 0.00 C ATOM 687 O ALA A 46 -13.447 -7.454 -4.106 1.00 0.00 O ATOM 688 CB ALA A 46 -10.847 -6.484 -4.344 1.00 0.00 C ATOM 689 OXT ALA A 46 -13.853 -6.037 -2.472 1.00 0.00 O ATOM 0 H ALA A 46 -11.617 -8.327 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.418 -5.508 -2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.266 -5.711 -4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.786 -6.289 -4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.970 -7.458 -4.818 1.00 0.00 H new TER 695 ALA A 46