USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 483 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: B 9 CYS SG : rot 173:sc= -0.482 USER MOD Set 1.2: B 12 CYS SG : rot -30:sc= 0.203 USER MOD Set 1.3: B 14 GLN : amide:sc= -0.801 X(o=-5.4,f=-5.7) USER MOD Set 1.4: B 28 CYS SG : rot 94:sc= -3.57 USER MOD Set 1.5: B 29 CYS SG : rot 140:sc= -0.732 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -115:sc= 0.0588 (180deg=-0.0137) USER MOD Set 2.2: A 36 GLN : amide:sc= -2.33! C(o=-2.3!,f=-17!) USER MOD Set 3.1: A 7 TYR OH : rot 30:sc=0.000556 USER MOD Set 3.2: A 35 LYS NZ :NH3+ 165:sc= 0.699 (180deg=0.239) USER MOD Set 4.1: A 9 CYS SG : rot 176:sc= -0.634 USER MOD Set 4.2: A 12 CYS SG : rot -35:sc= -0.0292 USER MOD Set 4.3: A 14 GLN : amide:sc= 0.24 K(o=-7.8,f=-12) USER MOD Set 4.4: A 28 CYS SG : rot -51:sc= -4.62! USER MOD Set 4.5: A 29 CYS SG : rot 141:sc= -1.41 USER MOD Set 4.6: B 1 ALA N :NH3+ -128:sc= -1.33! (180deg=-5.49!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -139:sc= -2.04 (180deg=-10.1!) USER MOD Single : B 2 ASN : amide:sc= -0.177 K(o=-0.18,f=-0.88) USER MOD Single : B 7 TYR OH : rot 90:sc= -1.71 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ -140:sc= -1.04 (180deg=-3.58!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -143:sc= -3.3! (180deg=-11.1!) USER MOD Single : B 35 LYS NZ :NH3+ -173:sc= -0.512 (180deg=-0.559) USER MOD Single : B 36 GLN : amide:sc= -2.53! C(o=-2.5!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.241 -4.455 -4.178 1.00 22.13 N ATOM 26 CA GLU A 3 1.890 -5.031 -5.342 1.00 61.22 C ATOM 27 C GLU A 3 1.664 -4.145 -6.569 1.00 60.14 C ATOM 28 O GLU A 3 0.717 -3.359 -6.605 1.00 64.43 O ATOM 29 CB GLU A 3 1.395 -6.456 -5.597 1.00 41.43 C ATOM 30 CG GLU A 3 1.717 -7.368 -4.412 1.00 24.34 C ATOM 31 CD GLU A 3 1.035 -8.729 -4.566 1.00 71.11 C ATOM 32 OE1 GLU A 3 -0.073 -8.808 -5.116 1.00 14.34 O ATOM 33 OE2 GLU A 3 1.698 -9.729 -4.092 1.00 45.43 O ATOM 0 HA GLU A 3 2.961 -5.083 -5.147 1.00 61.22 H new ATOM 0 HB2 GLU A 3 0.319 -6.445 -5.771 1.00 41.43 H new ATOM 0 HB3 GLU A 3 1.860 -6.850 -6.501 1.00 41.43 H new ATOM 0 HG2 GLU A 3 2.796 -7.504 -4.336 1.00 24.34 H new ATOM 0 HG3 GLU A 3 1.390 -6.896 -3.486 1.00 24.34 H new ATOM 40 N GLY A 4 2.549 -4.299 -7.543 1.00 20.34 N ATOM 41 CA GLY A 4 2.458 -3.523 -8.768 1.00 34.33 C ATOM 42 C GLY A 4 2.702 -2.038 -8.494 1.00 51.22 C ATOM 43 O GLY A 4 2.030 -1.179 -9.065 1.00 43.22 O ATOM 0 H GLY A 4 3.333 -4.950 -7.508 1.00 20.34 H new ATOM 0 HA2 GLY A 4 3.189 -3.888 -9.490 1.00 34.33 H new ATOM 0 HA3 GLY A 4 1.473 -3.657 -9.216 1.00 34.33 H new ATOM 47 N ASP A 5 3.665 -1.780 -7.621 1.00 73.10 N ATOM 48 CA ASP A 5 4.007 -0.413 -7.265 1.00 55.15 C ATOM 49 C ASP A 5 5.493 -0.176 -7.537 1.00 44.02 C ATOM 50 O ASP A 5 6.251 -1.126 -7.731 1.00 43.12 O ATOM 51 CB ASP A 5 3.750 -0.150 -5.781 1.00 20.54 C ATOM 52 CG ASP A 5 2.431 0.561 -5.468 1.00 24.11 C ATOM 53 OD1 ASP A 5 1.370 -0.071 -5.841 1.00 51.14 O ATOM 54 OD2 ASP A 5 2.419 1.661 -4.898 1.00 14.15 O ATOM 0 H ASP A 5 4.219 -2.495 -7.150 1.00 73.10 H new ATOM 0 HA ASP A 5 3.387 0.256 -7.862 1.00 55.15 H new ATOM 0 HB2 ASP A 5 3.767 -1.102 -5.251 1.00 20.54 H new ATOM 0 HB3 ASP A 5 4.571 0.449 -5.386 1.00 20.54 H new ATOM 59 N VAL A 6 5.866 1.096 -7.545 1.00 31.44 N ATOM 60 CA VAL A 6 7.248 1.468 -7.789 1.00 43.30 C ATOM 61 C VAL A 6 7.704 2.457 -6.714 1.00 15.14 C ATOM 62 O VAL A 6 6.955 3.356 -6.335 1.00 51.14 O ATOM 63 CB VAL A 6 7.398 2.020 -9.209 1.00 32.14 C ATOM 64 CG1 VAL A 6 8.674 2.853 -9.342 1.00 20.24 C ATOM 65 CG2 VAL A 6 7.370 0.890 -10.241 1.00 14.32 C ATOM 0 H VAL A 6 5.234 1.881 -7.386 1.00 31.44 H new ATOM 0 HA VAL A 6 7.896 0.594 -7.723 1.00 43.30 H new ATOM 0 HB VAL A 6 6.549 2.675 -9.406 1.00 32.14 H new ATOM 0 HG11 VAL A 6 8.756 3.233 -10.360 1.00 20.24 H new ATOM 0 HG12 VAL A 6 8.637 3.690 -8.644 1.00 20.24 H new ATOM 0 HG13 VAL A 6 9.540 2.231 -9.116 1.00 20.24 H new ATOM 0 HG21 VAL A 6 7.478 1.308 -11.242 1.00 14.32 H new ATOM 0 HG22 VAL A 6 8.190 0.199 -10.046 1.00 14.32 H new ATOM 0 HG23 VAL A 6 6.422 0.357 -10.171 1.00 14.32 H new ATOM 75 N TYR A 7 8.928 2.256 -6.251 1.00 23.24 N ATOM 76 CA TYR A 7 9.492 3.118 -5.227 1.00 1.34 C ATOM 77 C TYR A 7 10.869 3.639 -5.644 1.00 41.02 C ATOM 78 O TYR A 7 11.789 2.856 -5.874 1.00 61.10 O ATOM 79 CB TYR A 7 9.647 2.246 -3.979 1.00 65.22 C ATOM 80 CG TYR A 7 8.445 2.292 -3.034 1.00 75.55 C ATOM 81 CD1 TYR A 7 8.282 3.359 -2.175 1.00 24.15 C ATOM 82 CD2 TYR A 7 7.522 1.265 -3.042 1.00 0.12 C ATOM 83 CE1 TYR A 7 7.150 3.402 -1.286 1.00 4.32 C ATOM 84 CE2 TYR A 7 6.390 1.307 -2.152 1.00 40.33 C ATOM 85 CZ TYR A 7 6.260 2.374 -1.319 1.00 3.51 C ATOM 86 OH TYR A 7 5.191 2.415 -0.479 1.00 33.33 O ATOM 0 H TYR A 7 9.546 1.508 -6.566 1.00 23.24 H new ATOM 0 HA TYR A 7 8.849 3.981 -5.057 1.00 1.34 H new ATOM 0 HB2 TYR A 7 9.814 1.214 -4.288 1.00 65.22 H new ATOM 0 HB3 TYR A 7 10.536 2.564 -3.435 1.00 65.22 H new ATOM 0 HD1 TYR A 7 9.004 4.162 -2.169 1.00 24.15 H new ATOM 0 HD2 TYR A 7 7.649 0.430 -3.715 1.00 0.12 H new ATOM 0 HE1 TYR A 7 7.011 4.232 -0.609 1.00 4.32 H new ATOM 0 HE2 TYR A 7 5.662 0.510 -2.146 1.00 40.33 H new ATOM 0 HH TYR A 7 4.944 3.348 -0.309 1.00 33.33 H new ATOM 96 N LYS A 8 10.967 4.957 -5.730 1.00 51.42 N ATOM 97 CA LYS A 8 12.216 5.592 -6.116 1.00 31.41 C ATOM 98 C LYS A 8 12.735 6.437 -4.951 1.00 63.20 C ATOM 99 O LYS A 8 11.974 7.172 -4.326 1.00 33.55 O ATOM 100 CB LYS A 8 12.037 6.379 -7.416 1.00 23.32 C ATOM 101 CG LYS A 8 13.319 7.132 -7.780 1.00 75.25 C ATOM 102 CD LYS A 8 13.196 8.618 -7.441 1.00 5.54 C ATOM 103 CE LYS A 8 12.657 9.411 -8.633 1.00 23.00 C ATOM 104 NZ LYS A 8 11.232 9.753 -8.425 1.00 74.44 N ATOM 0 H LYS A 8 10.201 5.603 -5.539 1.00 51.42 H new ATOM 0 HA LYS A 8 12.976 4.840 -6.328 1.00 31.41 H new ATOM 0 HB2 LYS A 8 11.769 5.698 -8.224 1.00 23.32 H new ATOM 0 HB3 LYS A 8 11.214 7.085 -7.308 1.00 23.32 H new ATOM 0 HG2 LYS A 8 14.163 6.701 -7.242 1.00 75.25 H new ATOM 0 HG3 LYS A 8 13.525 7.014 -8.844 1.00 75.25 H new ATOM 0 HD2 LYS A 8 12.533 8.745 -6.585 1.00 5.54 H new ATOM 0 HD3 LYS A 8 14.171 9.010 -7.150 1.00 5.54 H new ATOM 0 HE2 LYS A 8 13.240 10.322 -8.765 1.00 23.00 H new ATOM 0 HE3 LYS A 8 12.767 8.826 -9.546 1.00 23.00 H new ATOM 0 HZ1 LYS A 8 10.651 9.268 -9.138 1.00 74.44 H new ATOM 0 HZ2 LYS A 8 10.937 9.450 -7.475 1.00 74.44 H new ATOM 0 HZ3 LYS A 8 11.105 10.781 -8.515 1.00 74.44 H new ATOM 117 N CYS A 9 14.029 6.303 -4.695 1.00 51.25 N ATOM 118 CA CYS A 9 14.658 7.045 -3.617 1.00 23.11 C ATOM 119 C CYS A 9 14.908 8.475 -4.100 1.00 11.21 C ATOM 120 O CYS A 9 15.243 8.693 -5.263 1.00 33.45 O ATOM 121 CB CYS A 9 15.947 6.370 -3.143 1.00 1.02 C ATOM 122 SG CYS A 9 16.740 7.160 -1.693 1.00 22.24 S ATOM 0 H CYS A 9 14.658 5.692 -5.216 1.00 51.25 H new ATOM 0 HA CYS A 9 13.996 7.065 -2.751 1.00 23.11 H new ATOM 0 HB2 CYS A 9 15.727 5.331 -2.898 1.00 1.02 H new ATOM 0 HB3 CYS A 9 16.659 6.359 -3.968 1.00 1.02 H new ATOM 0 HG CYS A 9 17.771 6.458 -1.326 1.00 22.24 H new ATOM 127 N GLU A 10 14.734 9.414 -3.181 1.00 0.42 N ATOM 128 CA GLU A 10 14.937 10.818 -3.498 1.00 13.30 C ATOM 129 C GLU A 10 16.312 11.279 -3.014 1.00 24.14 C ATOM 130 O GLU A 10 16.506 12.456 -2.712 1.00 5.13 O ATOM 131 CB GLU A 10 13.825 11.681 -2.897 1.00 63.04 C ATOM 132 CG GLU A 10 12.613 11.741 -3.828 1.00 61.11 C ATOM 133 CD GLU A 10 12.550 13.083 -4.560 1.00 61.13 C ATOM 134 OE1 GLU A 10 13.443 13.394 -5.362 1.00 55.34 O ATOM 135 OE2 GLU A 10 11.527 13.814 -4.272 1.00 4.44 O ATOM 0 H GLU A 10 14.455 9.230 -2.217 1.00 0.42 H new ATOM 0 HA GLU A 10 14.898 10.935 -4.581 1.00 13.30 H new ATOM 0 HB2 GLU A 10 13.526 11.274 -1.931 1.00 63.04 H new ATOM 0 HB3 GLU A 10 14.199 12.689 -2.716 1.00 63.04 H new ATOM 0 HG2 GLU A 10 12.667 10.929 -4.553 1.00 61.11 H new ATOM 0 HG3 GLU A 10 11.700 11.594 -3.252 1.00 61.11 H new ATOM 142 N LEU A 11 17.232 10.328 -2.953 1.00 60.33 N ATOM 143 CA LEU A 11 18.585 10.622 -2.510 1.00 75.23 C ATOM 144 C LEU A 11 19.582 10.078 -3.535 1.00 65.11 C ATOM 145 O LEU A 11 20.277 10.847 -4.198 1.00 65.11 O ATOM 146 CB LEU A 11 18.811 10.093 -1.092 1.00 61.52 C ATOM 147 CG LEU A 11 18.865 11.147 0.016 1.00 4.40 C ATOM 148 CD1 LEU A 11 17.851 10.836 1.118 1.00 32.30 C ATOM 149 CD2 LEU A 11 20.286 11.291 0.567 1.00 32.40 C ATOM 0 H LEU A 11 17.068 9.353 -3.203 1.00 60.33 H new ATOM 0 HA LEU A 11 18.742 11.699 -2.453 1.00 75.23 H new ATOM 0 HB2 LEU A 11 18.014 9.388 -0.857 1.00 61.52 H new ATOM 0 HB3 LEU A 11 19.746 9.533 -1.079 1.00 61.52 H new ATOM 0 HG LEU A 11 18.588 12.110 -0.414 1.00 4.40 H new ATOM 0 HD11 LEU A 11 17.910 11.600 1.893 1.00 32.30 H new ATOM 0 HD12 LEU A 11 16.846 10.825 0.695 1.00 32.30 H new ATOM 0 HD13 LEU A 11 18.073 9.861 1.552 1.00 32.30 H new ATOM 0 HD21 LEU A 11 20.297 12.046 1.353 1.00 32.40 H new ATOM 0 HD22 LEU A 11 20.616 10.336 0.977 1.00 32.40 H new ATOM 0 HD23 LEU A 11 20.959 11.593 -0.236 1.00 32.40 H new ATOM 161 N CYS A 12 19.621 8.757 -3.633 1.00 54.33 N ATOM 162 CA CYS A 12 20.521 8.102 -4.566 1.00 72.03 C ATOM 163 C CYS A 12 19.815 7.991 -5.919 1.00 12.01 C ATOM 164 O CYS A 12 20.383 8.347 -6.951 1.00 34.52 O ATOM 165 CB CYS A 12 20.979 6.737 -4.048 1.00 14.52 C ATOM 166 SG CYS A 12 19.622 5.584 -3.623 1.00 43.32 S ATOM 0 H CYS A 12 19.043 8.123 -3.081 1.00 54.33 H new ATOM 0 HA CYS A 12 21.427 8.697 -4.678 1.00 72.03 H new ATOM 0 HB2 CYS A 12 21.610 6.270 -4.804 1.00 14.52 H new ATOM 0 HB3 CYS A 12 21.599 6.888 -3.164 1.00 14.52 H new ATOM 0 HG CYS A 12 18.626 6.252 -3.120 1.00 43.32 H new ATOM 171 N GLY A 13 18.586 7.498 -5.870 1.00 52.13 N ATOM 172 CA GLY A 13 17.796 7.336 -7.079 1.00 72.42 C ATOM 173 C GLY A 13 17.537 5.856 -7.371 1.00 14.12 C ATOM 174 O GLY A 13 17.437 5.457 -8.530 1.00 11.23 O ATOM 0 H GLY A 13 18.118 7.205 -5.012 1.00 52.13 H new ATOM 0 HA2 GLY A 13 16.847 7.860 -6.970 1.00 72.42 H new ATOM 0 HA3 GLY A 13 18.317 7.791 -7.922 1.00 72.42 H new ATOM 178 N GLN A 14 17.435 5.084 -6.299 1.00 71.11 N ATOM 179 CA GLN A 14 17.190 3.658 -6.425 1.00 35.44 C ATOM 180 C GLN A 14 15.713 3.398 -6.730 1.00 22.15 C ATOM 181 O GLN A 14 14.838 3.794 -5.961 1.00 75.21 O ATOM 182 CB GLN A 14 17.628 2.911 -5.164 1.00 3.32 C ATOM 183 CG GLN A 14 17.272 1.426 -5.253 1.00 12.25 C ATOM 184 CD GLN A 14 18.219 0.583 -4.395 1.00 73.11 C ATOM 185 OE1 GLN A 14 18.865 -0.339 -4.863 1.00 44.25 O ATOM 186 NE2 GLN A 14 18.262 0.949 -3.117 1.00 51.23 N ATOM 0 H GLN A 14 17.518 5.419 -5.339 1.00 71.11 H new ATOM 0 HA GLN A 14 17.786 3.280 -7.256 1.00 35.44 H new ATOM 0 HB2 GLN A 14 18.703 3.023 -5.026 1.00 3.32 H new ATOM 0 HB3 GLN A 14 17.147 3.352 -4.291 1.00 3.32 H new ATOM 0 HG2 GLN A 14 16.244 1.274 -4.923 1.00 12.25 H new ATOM 0 HG3 GLN A 14 17.326 1.097 -6.291 1.00 12.25 H new ATOM 0 HE21 GLN A 14 17.694 1.731 -2.791 1.00 51.23 H new ATOM 0 HE22 GLN A 14 18.863 0.447 -2.463 1.00 51.23 H new ATOM 195 N VAL A 15 15.481 2.735 -7.853 1.00 13.31 N ATOM 196 CA VAL A 15 14.125 2.417 -8.268 1.00 42.53 C ATOM 197 C VAL A 15 13.889 0.913 -8.118 1.00 1.00 C ATOM 198 O VAL A 15 14.664 0.106 -8.628 1.00 1.03 O ATOM 199 CB VAL A 15 13.883 2.922 -9.692 1.00 70.53 C ATOM 200 CG1 VAL A 15 12.462 2.595 -10.155 1.00 41.44 C ATOM 201 CG2 VAL A 15 14.163 4.422 -9.798 1.00 53.02 C ATOM 0 H VAL A 15 16.209 2.409 -8.489 1.00 13.31 H new ATOM 0 HA VAL A 15 13.401 2.924 -7.630 1.00 42.53 H new ATOM 0 HB VAL A 15 14.578 2.405 -10.353 1.00 70.53 H new ATOM 0 HG11 VAL A 15 12.316 2.965 -11.170 1.00 41.44 H new ATOM 0 HG12 VAL A 15 12.313 1.515 -10.137 1.00 41.44 H new ATOM 0 HG13 VAL A 15 11.743 3.072 -9.488 1.00 41.44 H new ATOM 0 HG21 VAL A 15 13.983 4.754 -10.820 1.00 53.02 H new ATOM 0 HG22 VAL A 15 13.505 4.964 -9.119 1.00 53.02 H new ATOM 0 HG23 VAL A 15 15.201 4.618 -9.530 1.00 53.02 H new ATOM 211 N VAL A 16 12.815 0.582 -7.417 1.00 54.40 N ATOM 212 CA VAL A 16 12.466 -0.809 -7.193 1.00 62.34 C ATOM 213 C VAL A 16 10.955 -0.986 -7.355 1.00 41.41 C ATOM 214 O VAL A 16 10.175 -0.163 -6.876 1.00 25.13 O ATOM 215 CB VAL A 16 12.978 -1.264 -5.825 1.00 34.22 C ATOM 216 CG1 VAL A 16 14.301 -0.578 -5.478 1.00 51.21 C ATOM 217 CG2 VAL A 16 11.930 -1.014 -4.738 1.00 21.21 C ATOM 0 H VAL A 16 12.174 1.255 -6.996 1.00 54.40 H new ATOM 0 HA VAL A 16 12.948 -1.446 -7.934 1.00 62.34 H new ATOM 0 HB VAL A 16 13.161 -2.337 -5.876 1.00 34.22 H new ATOM 0 HG11 VAL A 16 14.642 -0.919 -4.501 1.00 51.21 H new ATOM 0 HG12 VAL A 16 15.049 -0.827 -6.231 1.00 51.21 H new ATOM 0 HG13 VAL A 16 14.156 0.502 -5.455 1.00 51.21 H new ATOM 0 HG21 VAL A 16 12.318 -1.346 -3.775 1.00 21.21 H new ATOM 0 HG22 VAL A 16 11.703 0.051 -4.690 1.00 21.21 H new ATOM 0 HG23 VAL A 16 11.022 -1.569 -4.974 1.00 21.21 H new ATOM 227 N LYS A 17 10.586 -2.063 -8.032 1.00 55.25 N ATOM 228 CA LYS A 17 9.183 -2.357 -8.264 1.00 54.31 C ATOM 229 C LYS A 17 8.720 -3.426 -7.274 1.00 20.43 C ATOM 230 O LYS A 17 9.204 -4.557 -7.303 1.00 50.54 O ATOM 231 CB LYS A 17 8.948 -2.732 -9.728 1.00 73.35 C ATOM 232 CG LYS A 17 7.485 -3.110 -9.970 1.00 55.54 C ATOM 233 CD LYS A 17 7.265 -4.611 -9.767 1.00 12.33 C ATOM 234 CE LYS A 17 5.825 -5.004 -10.101 1.00 51.15 C ATOM 235 NZ LYS A 17 5.804 -6.192 -10.983 1.00 75.30 N ATOM 0 H LYS A 17 11.235 -2.743 -8.428 1.00 55.25 H new ATOM 0 HA LYS A 17 8.574 -1.471 -8.085 1.00 54.31 H new ATOM 0 HB2 LYS A 17 9.222 -1.895 -10.370 1.00 73.35 H new ATOM 0 HB3 LYS A 17 9.593 -3.567 -10.001 1.00 73.35 H new ATOM 0 HG2 LYS A 17 6.844 -2.550 -9.290 1.00 55.54 H new ATOM 0 HG3 LYS A 17 7.196 -2.830 -10.983 1.00 55.54 H new ATOM 0 HD2 LYS A 17 7.954 -5.172 -10.398 1.00 12.33 H new ATOM 0 HD3 LYS A 17 7.489 -4.879 -8.734 1.00 12.33 H new ATOM 0 HE2 LYS A 17 5.277 -5.216 -9.183 1.00 51.15 H new ATOM 0 HE3 LYS A 17 5.319 -4.172 -10.590 1.00 51.15 H new ATOM 0 HZ1 LYS A 17 4.819 -6.446 -11.200 1.00 75.30 H new ATOM 0 HZ2 LYS A 17 6.309 -5.978 -11.866 1.00 75.30 H new ATOM 0 HZ3 LYS A 17 6.269 -6.989 -10.503 1.00 75.30 H new ATOM 248 N VAL A 18 7.787 -3.033 -6.418 1.00 40.32 N ATOM 249 CA VAL A 18 7.254 -3.944 -5.420 1.00 44.11 C ATOM 250 C VAL A 18 6.428 -5.029 -6.115 1.00 44.00 C ATOM 251 O VAL A 18 5.517 -4.723 -6.883 1.00 21.41 O ATOM 252 CB VAL A 18 6.456 -3.165 -4.373 1.00 41.44 C ATOM 253 CG1 VAL A 18 5.794 -4.112 -3.371 1.00 22.13 C ATOM 254 CG2 VAL A 18 7.342 -2.142 -3.658 1.00 62.33 C ATOM 0 H VAL A 18 7.387 -2.095 -6.396 1.00 40.32 H new ATOM 0 HA VAL A 18 8.064 -4.443 -4.887 1.00 44.11 H new ATOM 0 HB VAL A 18 5.666 -2.621 -4.891 1.00 41.44 H new ATOM 0 HG11 VAL A 18 5.233 -3.532 -2.638 1.00 22.13 H new ATOM 0 HG12 VAL A 18 5.116 -4.783 -3.898 1.00 22.13 H new ATOM 0 HG13 VAL A 18 6.560 -4.697 -2.862 1.00 22.13 H new ATOM 0 HG21 VAL A 18 6.750 -1.602 -2.919 1.00 62.33 H new ATOM 0 HG22 VAL A 18 8.163 -2.657 -3.159 1.00 62.33 H new ATOM 0 HG23 VAL A 18 7.744 -1.437 -4.386 1.00 62.33 H new ATOM 264 N LEU A 19 6.776 -6.273 -5.821 1.00 51.42 N ATOM 265 CA LEU A 19 6.079 -7.403 -6.408 1.00 60.43 C ATOM 266 C LEU A 19 5.241 -8.096 -5.332 1.00 11.35 C ATOM 267 O LEU A 19 4.176 -8.638 -5.622 1.00 22.42 O ATOM 268 CB LEU A 19 7.067 -8.336 -7.111 1.00 72.32 C ATOM 269 CG LEU A 19 8.124 -8.990 -6.218 1.00 70.34 C ATOM 270 CD1 LEU A 19 7.926 -10.505 -6.154 1.00 33.42 C ATOM 271 CD2 LEU A 19 9.536 -8.616 -6.677 1.00 12.12 C ATOM 0 H LEU A 19 7.532 -6.523 -5.183 1.00 51.42 H new ATOM 0 HA LEU A 19 5.390 -7.064 -7.181 1.00 60.43 H new ATOM 0 HB2 LEU A 19 6.501 -9.124 -7.607 1.00 72.32 H new ATOM 0 HB3 LEU A 19 7.578 -7.771 -7.891 1.00 72.32 H new ATOM 0 HG LEU A 19 8.001 -8.606 -5.205 1.00 70.34 H new ATOM 0 HD11 LEU A 19 8.690 -10.945 -5.513 1.00 33.42 H new ATOM 0 HD12 LEU A 19 6.939 -10.726 -5.747 1.00 33.42 H new ATOM 0 HD13 LEU A 19 8.007 -10.925 -7.156 1.00 33.42 H new ATOM 0 HD21 LEU A 19 10.269 -9.093 -6.026 1.00 12.12 H new ATOM 0 HD22 LEU A 19 9.687 -8.954 -7.702 1.00 12.12 H new ATOM 0 HD23 LEU A 19 9.659 -7.534 -6.630 1.00 12.12 H new ATOM 283 N GLU A 20 5.753 -8.053 -4.110 1.00 33.53 N ATOM 284 CA GLU A 20 5.065 -8.669 -2.989 1.00 3.15 C ATOM 285 C GLU A 20 4.941 -7.676 -1.831 1.00 53.22 C ATOM 286 O GLU A 20 5.859 -7.537 -1.025 1.00 73.23 O ATOM 287 CB GLU A 20 5.781 -9.945 -2.540 1.00 32.51 C ATOM 288 CG GLU A 20 4.774 -11.036 -2.169 1.00 61.34 C ATOM 289 CD GLU A 20 5.458 -12.402 -2.069 1.00 22.24 C ATOM 290 OE1 GLU A 20 6.689 -12.470 -1.939 1.00 22.21 O ATOM 291 OE2 GLU A 20 4.663 -13.416 -2.130 1.00 2.22 O ATOM 0 H GLU A 20 6.636 -7.601 -3.872 1.00 33.53 H new ATOM 0 HA GLU A 20 4.062 -8.948 -3.313 1.00 3.15 H new ATOM 0 HB2 GLU A 20 6.432 -10.302 -3.339 1.00 32.51 H new ATOM 0 HB3 GLU A 20 6.418 -9.727 -1.683 1.00 32.51 H new ATOM 0 HG2 GLU A 20 4.301 -10.791 -1.218 1.00 61.34 H new ATOM 0 HG3 GLU A 20 3.983 -11.075 -2.918 1.00 61.34 H new ATOM 298 N GLU A 21 3.797 -7.008 -1.787 1.00 32.53 N ATOM 299 CA GLU A 21 3.540 -6.032 -0.743 1.00 11.43 C ATOM 300 C GLU A 21 3.641 -6.689 0.636 1.00 73.02 C ATOM 301 O GLU A 21 3.534 -7.908 0.755 1.00 73.11 O ATOM 302 CB GLU A 21 2.174 -5.369 -0.935 1.00 32.01 C ATOM 303 CG GLU A 21 1.042 -6.379 -0.741 1.00 62.11 C ATOM 304 CD GLU A 21 -0.323 -5.688 -0.777 1.00 44.43 C ATOM 305 OE1 GLU A 21 -0.494 -4.624 -0.165 1.00 10.32 O ATOM 306 OE2 GLU A 21 -1.222 -6.294 -1.474 1.00 34.13 O ATOM 0 H GLU A 21 3.038 -7.124 -2.458 1.00 32.53 H new ATOM 0 HA GLU A 21 4.298 -5.252 -0.809 1.00 11.43 H new ATOM 0 HB2 GLU A 21 2.061 -4.550 -0.225 1.00 32.01 H new ATOM 0 HB3 GLU A 21 2.113 -4.936 -1.934 1.00 32.01 H new ATOM 0 HG2 GLU A 21 1.090 -7.138 -1.522 1.00 62.11 H new ATOM 0 HG3 GLU A 21 1.168 -6.893 0.212 1.00 62.11 H new ATOM 313 N GLY A 22 3.846 -5.851 1.642 1.00 75.21 N ATOM 314 CA GLY A 22 3.961 -6.336 3.007 1.00 65.11 C ATOM 315 C GLY A 22 3.233 -5.409 3.982 1.00 43.54 C ATOM 316 O GLY A 22 2.005 -5.401 4.036 1.00 75.41 O ATOM 0 H GLY A 22 3.935 -4.840 1.539 1.00 75.21 H new ATOM 0 HA2 GLY A 22 3.545 -7.341 3.076 1.00 65.11 H new ATOM 0 HA3 GLY A 22 5.013 -6.407 3.284 1.00 65.11 H new ATOM 320 N GLY A 23 4.022 -4.649 4.727 1.00 31.31 N ATOM 321 CA GLY A 23 3.468 -3.721 5.698 1.00 13.40 C ATOM 322 C GLY A 23 4.563 -2.842 6.304 1.00 25.25 C ATOM 323 O GLY A 23 4.614 -2.657 7.520 1.00 65.15 O ATOM 0 H GLY A 23 5.041 -4.657 4.678 1.00 31.31 H new ATOM 0 HA2 GLY A 23 2.717 -3.093 5.219 1.00 13.40 H new ATOM 0 HA3 GLY A 23 2.963 -4.275 6.489 1.00 13.40 H new ATOM 327 N GLY A 24 5.414 -2.325 5.430 1.00 3.11 N ATOM 328 CA GLY A 24 6.506 -1.470 5.864 1.00 24.41 C ATOM 329 C GLY A 24 6.922 -0.505 4.753 1.00 42.41 C ATOM 330 O GLY A 24 6.311 -0.479 3.686 1.00 14.14 O ATOM 0 H GLY A 24 5.369 -2.482 4.423 1.00 3.11 H new ATOM 0 HA2 GLY A 24 6.202 -0.906 6.746 1.00 24.41 H new ATOM 0 HA3 GLY A 24 7.359 -2.083 6.156 1.00 24.41 H new ATOM 334 N THR A 25 7.961 0.266 5.041 1.00 12.53 N ATOM 335 CA THR A 25 8.466 1.231 4.079 1.00 53.00 C ATOM 336 C THR A 25 9.896 0.876 3.668 1.00 70.32 C ATOM 337 O THR A 25 10.523 0.009 4.274 1.00 33.13 O ATOM 338 CB THR A 25 8.341 2.625 4.697 1.00 14.45 C ATOM 339 OG1 THR A 25 8.083 3.477 3.584 1.00 63.33 O ATOM 340 CG2 THR A 25 9.668 3.138 5.259 1.00 33.22 C ATOM 0 H THR A 25 8.467 0.242 5.927 1.00 12.53 H new ATOM 0 HA THR A 25 7.882 1.214 3.159 1.00 53.00 H new ATOM 0 HB THR A 25 7.595 2.604 5.491 1.00 14.45 H new ATOM 0 HG1 THR A 25 7.986 4.401 3.895 1.00 63.33 H new ATOM 0 HG21 THR A 25 9.523 4.131 5.685 1.00 33.22 H new ATOM 0 HG22 THR A 25 10.022 2.458 6.034 1.00 33.22 H new ATOM 0 HG23 THR A 25 10.406 3.191 4.458 1.00 33.22 H new ATOM 348 N LEU A 26 10.370 1.563 2.638 1.00 11.24 N ATOM 349 CA LEU A 26 11.714 1.330 2.139 1.00 64.14 C ATOM 350 C LEU A 26 12.586 2.551 2.443 1.00 34.03 C ATOM 351 O LEU A 26 12.890 3.339 1.549 1.00 13.24 O ATOM 352 CB LEU A 26 11.678 0.956 0.656 1.00 73.22 C ATOM 353 CG LEU A 26 10.618 -0.071 0.250 1.00 51.12 C ATOM 354 CD1 LEU A 26 10.314 0.018 -1.247 1.00 53.23 C ATOM 355 CD2 LEU A 26 11.034 -1.483 0.666 1.00 11.13 C ATOM 0 H LEU A 26 9.847 2.281 2.136 1.00 11.24 H new ATOM 0 HA LEU A 26 12.166 0.479 2.648 1.00 64.14 H new ATOM 0 HB2 LEU A 26 11.516 1.865 0.076 1.00 73.22 H new ATOM 0 HB3 LEU A 26 12.657 0.569 0.375 1.00 73.22 H new ATOM 0 HG LEU A 26 9.695 0.163 0.781 1.00 51.12 H new ATOM 0 HD11 LEU A 26 9.558 -0.722 -1.509 1.00 53.23 H new ATOM 0 HD12 LEU A 26 9.943 1.015 -1.484 1.00 53.23 H new ATOM 0 HD13 LEU A 26 11.224 -0.176 -1.815 1.00 53.23 H new ATOM 0 HD21 LEU A 26 10.263 -2.193 0.366 1.00 11.13 H new ATOM 0 HD22 LEU A 26 11.975 -1.743 0.181 1.00 11.13 H new ATOM 0 HD23 LEU A 26 11.160 -1.521 1.748 1.00 11.13 H new ATOM 367 N VAL A 27 12.962 2.669 3.708 1.00 62.35 N ATOM 368 CA VAL A 27 13.792 3.780 4.141 1.00 64.33 C ATOM 369 C VAL A 27 15.188 3.636 3.532 1.00 22.34 C ATOM 370 O VAL A 27 15.973 2.792 3.962 1.00 23.44 O ATOM 371 CB VAL A 27 13.812 3.853 5.669 1.00 13.14 C ATOM 372 CG1 VAL A 27 14.614 5.064 6.149 1.00 22.43 C ATOM 373 CG2 VAL A 27 12.390 3.878 6.235 1.00 11.34 C ATOM 0 H VAL A 27 12.707 2.014 4.447 1.00 62.35 H new ATOM 0 HA VAL A 27 13.379 4.725 3.788 1.00 64.33 H new ATOM 0 HB VAL A 27 14.305 2.955 6.041 1.00 13.14 H new ATOM 0 HG11 VAL A 27 14.613 5.093 7.239 1.00 22.43 H new ATOM 0 HG12 VAL A 27 15.640 4.987 5.789 1.00 22.43 H new ATOM 0 HG13 VAL A 27 14.162 5.977 5.761 1.00 22.43 H new ATOM 0 HG21 VAL A 27 12.432 3.930 7.323 1.00 11.34 H new ATOM 0 HG22 VAL A 27 11.861 4.750 5.850 1.00 11.34 H new ATOM 0 HG23 VAL A 27 11.863 2.972 5.935 1.00 11.34 H new ATOM 383 N CYS A 28 15.455 4.472 2.540 1.00 32.23 N ATOM 384 CA CYS A 28 16.742 4.449 1.867 1.00 63.21 C ATOM 385 C CYS A 28 17.394 5.824 2.028 1.00 34.43 C ATOM 386 O CYS A 28 16.738 6.849 1.851 1.00 41.41 O ATOM 387 CB CYS A 28 16.605 4.051 0.396 1.00 4.10 C ATOM 388 SG CYS A 28 18.181 3.636 -0.437 1.00 70.32 S ATOM 0 H CYS A 28 14.801 5.170 2.186 1.00 32.23 H new ATOM 0 HA CYS A 28 17.379 3.691 2.322 1.00 63.21 H new ATOM 0 HB2 CYS A 28 15.937 3.192 0.327 1.00 4.10 H new ATOM 0 HB3 CYS A 28 16.129 4.869 -0.144 1.00 4.10 H new ATOM 0 HG CYS A 28 19.041 4.590 -0.238 1.00 70.32 H new ATOM 393 N CYS A 29 18.676 5.800 2.363 1.00 51.41 N ATOM 394 CA CYS A 29 19.423 7.033 2.549 1.00 13.24 C ATOM 395 C CYS A 29 18.828 7.778 3.746 1.00 24.45 C ATOM 396 O CYS A 29 18.977 8.993 3.862 1.00 60.12 O ATOM 397 CB CYS A 29 19.421 7.892 1.284 1.00 44.53 C ATOM 398 SG CYS A 29 20.499 7.280 -0.062 1.00 25.03 S ATOM 0 H CYS A 29 19.216 4.947 2.510 1.00 51.41 H new ATOM 0 HA CYS A 29 20.469 6.801 2.749 1.00 13.24 H new ATOM 0 HB2 CYS A 29 18.400 7.960 0.910 1.00 44.53 H new ATOM 0 HB3 CYS A 29 19.732 8.903 1.548 1.00 44.53 H new ATOM 0 HG CYS A 29 19.907 7.455 -1.206 1.00 25.03 H new ATOM 403 N GLY A 30 18.169 7.017 4.608 1.00 54.42 N ATOM 404 CA GLY A 30 17.551 7.590 5.792 1.00 41.42 C ATOM 405 C GLY A 30 16.281 8.362 5.429 1.00 33.13 C ATOM 406 O GLY A 30 15.834 9.222 6.188 1.00 45.05 O ATOM 0 H GLY A 30 18.050 6.009 4.510 1.00 54.42 H new ATOM 0 HA2 GLY A 30 17.309 6.797 6.500 1.00 41.42 H new ATOM 0 HA3 GLY A 30 18.256 8.256 6.288 1.00 41.42 H new ATOM 410 N GLU A 31 15.733 8.025 4.271 1.00 1.51 N ATOM 411 CA GLU A 31 14.522 8.675 3.798 1.00 1.44 C ATOM 412 C GLU A 31 13.564 7.643 3.201 1.00 11.22 C ATOM 413 O GLU A 31 13.949 6.866 2.328 1.00 31.13 O ATOM 414 CB GLU A 31 14.850 9.772 2.782 1.00 13.22 C ATOM 415 CG GLU A 31 13.641 10.681 2.549 1.00 13.11 C ATOM 416 CD GLU A 31 13.506 11.043 1.068 1.00 32.04 C ATOM 417 OE1 GLU A 31 14.431 11.628 0.486 1.00 30.45 O ATOM 418 OE2 GLU A 31 12.390 10.696 0.522 1.00 71.52 O ATOM 0 H GLU A 31 16.105 7.310 3.646 1.00 1.51 H new ATOM 0 HA GLU A 31 14.031 9.148 4.648 1.00 1.44 H new ATOM 0 HB2 GLU A 31 15.692 10.365 3.140 1.00 13.22 H new ATOM 0 HB3 GLU A 31 15.157 9.320 1.839 1.00 13.22 H new ATOM 0 HG2 GLU A 31 12.734 10.181 2.889 1.00 13.11 H new ATOM 0 HG3 GLU A 31 13.745 11.590 3.141 1.00 13.11 H new ATOM 425 N ASP A 32 12.336 7.667 3.696 1.00 54.41 N ATOM 426 CA ASP A 32 11.319 6.744 3.222 1.00 74.13 C ATOM 427 C ASP A 32 11.115 6.943 1.719 1.00 42.52 C ATOM 428 O ASP A 32 10.596 7.973 1.290 1.00 33.54 O ATOM 429 CB ASP A 32 9.979 6.994 3.918 1.00 62.42 C ATOM 430 CG ASP A 32 10.082 7.434 5.379 1.00 25.03 C ATOM 431 OD1 ASP A 32 10.524 8.553 5.680 1.00 3.32 O ATOM 432 OD2 ASP A 32 9.681 6.562 6.241 1.00 14.14 O ATOM 0 H ASP A 32 12.022 8.312 4.421 1.00 54.41 H new ATOM 0 HA ASP A 32 11.656 5.731 3.442 1.00 74.13 H new ATOM 0 HB2 ASP A 32 9.435 7.757 3.362 1.00 62.42 H new ATOM 0 HB3 ASP A 32 9.386 6.081 3.870 1.00 62.42 H new ATOM 437 N MET A 33 11.536 5.942 0.958 1.00 12.43 N ATOM 438 CA MET A 33 11.406 5.996 -0.487 1.00 71.41 C ATOM 439 C MET A 33 10.043 6.561 -0.896 1.00 23.44 C ATOM 440 O MET A 33 9.074 6.454 -0.146 1.00 50.41 O ATOM 441 CB MET A 33 11.569 4.588 -1.067 1.00 52.40 C ATOM 442 CG MET A 33 12.095 4.644 -2.502 1.00 74.25 C ATOM 443 SD MET A 33 12.980 3.143 -2.886 1.00 63.43 S ATOM 444 CE MET A 33 14.280 3.228 -1.665 1.00 20.15 C ATOM 0 H MET A 33 11.967 5.090 1.316 1.00 12.43 H new ATOM 0 HA MET A 33 12.183 6.653 -0.878 1.00 71.41 H new ATOM 0 HB2 MET A 33 12.256 4.012 -0.446 1.00 52.40 H new ATOM 0 HB3 MET A 33 10.610 4.069 -1.047 1.00 52.40 H new ATOM 0 HG2 MET A 33 11.266 4.775 -3.197 1.00 74.25 H new ATOM 0 HG3 MET A 33 12.752 5.505 -2.624 1.00 74.25 H new ATOM 0 HE1 MET A 33 15.223 2.916 -2.115 1.00 20.15 H new ATOM 0 HE2 MET A 33 14.372 4.252 -1.303 1.00 20.15 H new ATOM 0 HE3 MET A 33 14.040 2.568 -0.831 1.00 20.15 H new ATOM 454 N VAL A 34 10.014 7.149 -2.082 1.00 2.32 N ATOM 455 CA VAL A 34 8.788 7.732 -2.598 1.00 2.40 C ATOM 456 C VAL A 34 8.178 6.788 -3.637 1.00 61.01 C ATOM 457 O VAL A 34 8.876 5.947 -4.202 1.00 33.21 O ATOM 458 CB VAL A 34 9.065 9.131 -3.152 1.00 52.22 C ATOM 459 CG1 VAL A 34 10.184 9.819 -2.367 1.00 43.13 C ATOM 460 CG2 VAL A 34 9.397 9.074 -4.644 1.00 1.11 C ATOM 0 H VAL A 34 10.820 7.234 -2.701 1.00 2.32 H new ATOM 0 HA VAL A 34 8.057 7.853 -1.798 1.00 2.40 H new ATOM 0 HB VAL A 34 8.158 9.724 -3.033 1.00 52.22 H new ATOM 0 HG11 VAL A 34 10.361 10.812 -2.781 1.00 43.13 H new ATOM 0 HG12 VAL A 34 9.892 9.909 -1.321 1.00 43.13 H new ATOM 0 HG13 VAL A 34 11.096 9.227 -2.440 1.00 43.13 H new ATOM 0 HG21 VAL A 34 9.590 10.082 -5.013 1.00 1.11 H new ATOM 0 HG22 VAL A 34 10.282 8.456 -4.796 1.00 1.11 H new ATOM 0 HG23 VAL A 34 8.556 8.643 -5.188 1.00 1.11 H new ATOM 470 N LYS A 35 6.882 6.960 -3.857 1.00 25.54 N ATOM 471 CA LYS A 35 6.171 6.133 -4.817 1.00 40.02 C ATOM 472 C LYS A 35 6.250 6.784 -6.200 1.00 4.04 C ATOM 473 O LYS A 35 6.398 8.000 -6.310 1.00 74.24 O ATOM 474 CB LYS A 35 4.741 5.871 -4.342 1.00 14.03 C ATOM 475 CG LYS A 35 4.369 4.396 -4.510 1.00 72.13 C ATOM 476 CD LYS A 35 4.231 3.707 -3.151 1.00 62.14 C ATOM 477 CE LYS A 35 2.762 3.450 -2.813 1.00 54.24 C ATOM 478 NZ LYS A 35 2.557 2.035 -2.430 1.00 51.11 N ATOM 0 H LYS A 35 6.307 7.659 -3.387 1.00 25.54 H new ATOM 0 HA LYS A 35 6.640 5.153 -4.898 1.00 40.02 H new ATOM 0 HB2 LYS A 35 4.644 6.157 -3.295 1.00 14.03 H new ATOM 0 HB3 LYS A 35 4.046 6.492 -4.908 1.00 14.03 H new ATOM 0 HG2 LYS A 35 3.432 4.314 -5.060 1.00 72.13 H new ATOM 0 HG3 LYS A 35 5.131 3.890 -5.102 1.00 72.13 H new ATOM 0 HD2 LYS A 35 4.776 2.763 -3.161 1.00 62.14 H new ATOM 0 HD3 LYS A 35 4.683 4.328 -2.377 1.00 62.14 H new ATOM 0 HE2 LYS A 35 2.451 4.102 -1.997 1.00 54.24 H new ATOM 0 HE3 LYS A 35 2.137 3.694 -3.672 1.00 54.24 H new ATOM 0 HZ1 LYS A 35 1.632 1.931 -1.966 1.00 51.11 H new ATOM 0 HZ2 LYS A 35 2.586 1.437 -3.281 1.00 51.11 H new ATOM 0 HZ3 LYS A 35 3.308 1.741 -1.774 1.00 51.11 H new ATOM 491 N GLN A 36 6.149 5.945 -7.220 1.00 21.55 N ATOM 492 CA GLN A 36 6.208 6.422 -8.591 1.00 73.41 C ATOM 493 C GLN A 36 4.910 6.082 -9.327 1.00 43.44 C ATOM 494 O GLN A 36 4.273 6.960 -9.908 1.00 65.33 O ATOM 495 CB GLN A 36 7.421 5.843 -9.322 1.00 55.44 C ATOM 496 CG GLN A 36 8.702 6.054 -8.512 1.00 14.11 C ATOM 497 CD GLN A 36 9.194 7.498 -8.633 1.00 64.31 C ATOM 498 OE1 GLN A 36 9.935 7.854 -9.536 1.00 14.44 O ATOM 499 NE2 GLN A 36 8.746 8.305 -7.676 1.00 32.51 N ATOM 0 H GLN A 36 6.027 4.937 -7.124 1.00 21.55 H new ATOM 0 HA GLN A 36 6.320 7.506 -8.573 1.00 73.41 H new ATOM 0 HB2 GLN A 36 7.269 4.778 -9.498 1.00 55.44 H new ATOM 0 HB3 GLN A 36 7.522 6.317 -10.298 1.00 55.44 H new ATOM 0 HG2 GLN A 36 8.518 5.815 -7.465 1.00 14.11 H new ATOM 0 HG3 GLN A 36 9.476 5.371 -8.864 1.00 14.11 H new ATOM 0 HE21 GLN A 36 8.128 7.942 -6.950 1.00 32.51 H new ATOM 0 HE22 GLN A 36 9.020 9.287 -7.668 1.00 32.51 H new ATOM 509 N ALA B 1 21.172 -1.866 -5.843 1.00 71.12 N ATOM 510 CA ALA B 1 21.927 -3.044 -5.449 1.00 52.43 C ATOM 511 C ALA B 1 22.021 -4.004 -6.637 1.00 10.24 C ATOM 512 O ALA B 1 21.429 -5.082 -6.616 1.00 73.03 O ATOM 513 CB ALA B 1 21.269 -3.688 -4.229 1.00 73.22 C ATOM 0 H1 ALA B 1 21.716 -1.011 -5.610 1.00 71.12 H new ATOM 0 H2 ALA B 1 20.994 -1.894 -6.867 1.00 71.12 H new ATOM 0 H3 ALA B 1 20.265 -1.849 -5.334 1.00 71.12 H new ATOM 0 HA ALA B 1 22.943 -2.771 -5.164 1.00 52.43 H new ATOM 0 HB1 ALA B 1 21.835 -4.571 -3.934 1.00 73.22 H new ATOM 0 HB2 ALA B 1 21.254 -2.975 -3.405 1.00 73.22 H new ATOM 0 HB3 ALA B 1 20.248 -3.978 -4.477 1.00 73.22 H new ATOM 519 N ASN B 2 22.770 -3.578 -7.644 1.00 71.11 N ATOM 520 CA ASN B 2 22.948 -4.387 -8.837 1.00 45.01 C ATOM 521 C ASN B 2 21.579 -4.713 -9.437 1.00 24.52 C ATOM 522 O ASN B 2 20.879 -5.599 -8.948 1.00 11.41 O ATOM 523 CB ASN B 2 23.647 -5.707 -8.509 1.00 24.43 C ATOM 524 CG ASN B 2 25.117 -5.671 -8.932 1.00 42.23 C ATOM 525 OD1 ASN B 2 25.482 -5.112 -9.954 1.00 30.23 O ATOM 526 ND2 ASN B 2 25.938 -6.294 -8.092 1.00 21.52 N ATOM 0 H ASN B 2 23.260 -2.684 -7.658 1.00 71.11 H new ATOM 0 HA ASN B 2 23.559 -3.820 -9.539 1.00 45.01 H new ATOM 0 HB2 ASN B 2 23.578 -5.903 -7.439 1.00 24.43 H new ATOM 0 HB3 ASN B 2 23.139 -6.527 -9.017 1.00 24.43 H new ATOM 0 HD21 ASN B 2 26.939 -6.324 -8.285 1.00 21.52 H new ATOM 0 HD22 ASN B 2 25.567 -6.742 -7.254 1.00 21.52 H new ATOM 533 N GLU B 3 21.239 -3.982 -10.488 1.00 10.44 N ATOM 534 CA GLU B 3 19.965 -4.182 -11.158 1.00 44.35 C ATOM 535 C GLU B 3 19.670 -5.677 -11.300 1.00 54.44 C ATOM 536 O GLU B 3 20.587 -6.496 -11.313 1.00 2.20 O ATOM 537 CB GLU B 3 19.950 -3.489 -12.522 1.00 71.02 C ATOM 538 CG GLU B 3 20.177 -1.982 -12.374 1.00 73.33 C ATOM 539 CD GLU B 3 21.005 -1.436 -13.538 1.00 65.54 C ATOM 540 OE1 GLU B 3 21.786 -2.182 -14.148 1.00 4.55 O ATOM 541 OE2 GLU B 3 20.814 -0.188 -13.805 1.00 42.02 O ATOM 0 H GLU B 3 21.823 -3.250 -10.892 1.00 10.44 H new ATOM 0 HA GLU B 3 19.181 -3.732 -10.549 1.00 44.35 H new ATOM 0 HB2 GLU B 3 20.724 -3.916 -13.159 1.00 71.02 H new ATOM 0 HB3 GLU B 3 18.995 -3.670 -13.015 1.00 71.02 H new ATOM 0 HG2 GLU B 3 19.217 -1.468 -12.334 1.00 73.33 H new ATOM 0 HG3 GLU B 3 20.687 -1.778 -11.433 1.00 73.33 H new ATOM 548 N GLY B 4 18.386 -5.986 -11.402 1.00 34.21 N ATOM 549 CA GLY B 4 17.958 -7.367 -11.541 1.00 71.33 C ATOM 550 C GLY B 4 18.138 -8.133 -10.229 1.00 41.31 C ATOM 551 O GLY B 4 18.486 -9.312 -10.237 1.00 22.04 O ATOM 0 H GLY B 4 17.628 -5.303 -11.391 1.00 34.21 H new ATOM 0 HA2 GLY B 4 16.911 -7.398 -11.843 1.00 71.33 H new ATOM 0 HA3 GLY B 4 18.532 -7.851 -12.331 1.00 71.33 H new ATOM 555 N ASP B 5 17.891 -7.430 -9.133 1.00 30.40 N ATOM 556 CA ASP B 5 18.022 -8.028 -7.816 1.00 72.30 C ATOM 557 C ASP B 5 16.656 -8.035 -7.125 1.00 52.22 C ATOM 558 O ASP B 5 15.702 -7.439 -7.624 1.00 72.24 O ATOM 559 CB ASP B 5 18.989 -7.230 -6.941 1.00 42.43 C ATOM 560 CG ASP B 5 20.434 -7.734 -6.947 1.00 41.54 C ATOM 561 OD1 ASP B 5 20.889 -8.356 -7.918 1.00 34.41 O ATOM 562 OD2 ASP B 5 21.111 -7.460 -5.885 1.00 25.25 O ATOM 0 H ASP B 5 17.601 -6.452 -9.131 1.00 30.40 H new ATOM 0 HA ASP B 5 18.404 -9.041 -7.943 1.00 72.30 H new ATOM 0 HB2 ASP B 5 18.981 -6.191 -7.271 1.00 42.43 H new ATOM 0 HB3 ASP B 5 18.621 -7.241 -5.915 1.00 42.43 H new ATOM 567 N VAL B 6 16.605 -8.715 -5.990 1.00 22.32 N ATOM 568 CA VAL B 6 15.373 -8.807 -5.226 1.00 53.31 C ATOM 569 C VAL B 6 15.677 -8.582 -3.744 1.00 3.22 C ATOM 570 O VAL B 6 16.698 -9.048 -3.239 1.00 4.41 O ATOM 571 CB VAL B 6 14.687 -10.147 -5.499 1.00 30.44 C ATOM 572 CG1 VAL B 6 13.641 -10.456 -4.426 1.00 11.00 C ATOM 573 CG2 VAL B 6 14.063 -10.170 -6.895 1.00 43.31 C ATOM 0 H VAL B 6 17.398 -9.208 -5.580 1.00 22.32 H new ATOM 0 HA VAL B 6 14.674 -8.030 -5.535 1.00 53.31 H new ATOM 0 HB VAL B 6 15.448 -10.926 -5.460 1.00 30.44 H new ATOM 0 HG11 VAL B 6 13.168 -11.414 -4.644 1.00 11.00 H new ATOM 0 HG12 VAL B 6 14.124 -10.503 -3.450 1.00 11.00 H new ATOM 0 HG13 VAL B 6 12.884 -9.671 -4.419 1.00 11.00 H new ATOM 0 HG21 VAL B 6 13.582 -11.134 -7.063 1.00 43.31 H new ATOM 0 HG22 VAL B 6 13.321 -9.376 -6.975 1.00 43.31 H new ATOM 0 HG23 VAL B 6 14.840 -10.017 -7.644 1.00 43.31 H new ATOM 583 N TYR B 7 14.774 -7.868 -3.088 1.00 72.10 N ATOM 584 CA TYR B 7 14.933 -7.576 -1.674 1.00 21.43 C ATOM 585 C TYR B 7 13.674 -7.953 -0.891 1.00 23.43 C ATOM 586 O TYR B 7 12.587 -7.454 -1.178 1.00 23.31 O ATOM 587 CB TYR B 7 15.146 -6.064 -1.578 1.00 31.24 C ATOM 588 CG TYR B 7 16.615 -5.638 -1.615 1.00 2.14 C ATOM 589 CD1 TYR B 7 17.397 -5.758 -0.484 1.00 63.53 C ATOM 590 CD2 TYR B 7 17.158 -5.135 -2.779 1.00 71.03 C ATOM 591 CE1 TYR B 7 18.781 -5.357 -0.520 1.00 32.53 C ATOM 592 CE2 TYR B 7 18.540 -4.733 -2.815 1.00 62.43 C ATOM 593 CZ TYR B 7 19.284 -4.865 -1.684 1.00 31.03 C ATOM 594 OH TYR B 7 20.590 -4.487 -1.716 1.00 55.35 O ATOM 0 H TYR B 7 13.929 -7.483 -3.510 1.00 72.10 H new ATOM 0 HA TYR B 7 15.765 -8.143 -1.256 1.00 21.43 H new ATOM 0 HB2 TYR B 7 14.617 -5.580 -2.399 1.00 31.24 H new ATOM 0 HB3 TYR B 7 14.697 -5.702 -0.653 1.00 31.24 H new ATOM 0 HD1 TYR B 7 16.972 -6.152 0.427 1.00 63.53 H new ATOM 0 HD2 TYR B 7 16.546 -5.043 -3.664 1.00 71.03 H new ATOM 0 HE1 TYR B 7 19.404 -5.445 0.357 1.00 32.53 H new ATOM 0 HE2 TYR B 7 18.976 -4.336 -3.720 1.00 62.43 H new ATOM 0 HH TYR B 7 21.145 -5.250 -1.980 1.00 55.35 H new ATOM 604 N LYS B 8 13.863 -8.832 0.083 1.00 40.51 N ATOM 605 CA LYS B 8 12.757 -9.281 0.910 1.00 74.13 C ATOM 606 C LYS B 8 12.988 -8.832 2.354 1.00 24.13 C ATOM 607 O LYS B 8 14.080 -9.007 2.894 1.00 21.44 O ATOM 608 CB LYS B 8 12.555 -10.790 0.761 1.00 73.24 C ATOM 609 CG LYS B 8 11.768 -11.358 1.943 1.00 55.32 C ATOM 610 CD LYS B 8 10.573 -12.184 1.461 1.00 4.01 C ATOM 611 CE LYS B 8 10.270 -13.328 2.431 1.00 1.14 C ATOM 612 NZ LYS B 8 9.830 -14.532 1.693 1.00 31.10 N ATOM 0 H LYS B 8 14.766 -9.245 0.317 1.00 40.51 H new ATOM 0 HA LYS B 8 11.825 -8.823 0.579 1.00 74.13 H new ATOM 0 HB2 LYS B 8 12.024 -10.999 -0.168 1.00 73.24 H new ATOM 0 HB3 LYS B 8 13.524 -11.285 0.693 1.00 73.24 H new ATOM 0 HG2 LYS B 8 12.422 -11.980 2.554 1.00 55.32 H new ATOM 0 HG3 LYS B 8 11.419 -10.543 2.577 1.00 55.32 H new ATOM 0 HD2 LYS B 8 9.697 -11.542 1.366 1.00 4.01 H new ATOM 0 HD3 LYS B 8 10.782 -12.588 0.470 1.00 4.01 H new ATOM 0 HE2 LYS B 8 11.159 -13.559 3.018 1.00 1.14 H new ATOM 0 HE3 LYS B 8 9.495 -13.021 3.133 1.00 1.14 H new ATOM 0 HZ1 LYS B 8 9.629 -15.298 2.367 1.00 31.10 H new ATOM 0 HZ2 LYS B 8 8.970 -14.312 1.152 1.00 31.10 H new ATOM 0 HZ3 LYS B 8 10.582 -14.833 1.041 1.00 31.10 H new ATOM 625 N CYS B 9 11.946 -8.261 2.938 1.00 33.40 N ATOM 626 CA CYS B 9 12.022 -7.786 4.309 1.00 12.02 C ATOM 627 C CYS B 9 11.962 -8.996 5.241 1.00 33.44 C ATOM 628 O CYS B 9 11.328 -10.001 4.920 1.00 64.10 O ATOM 629 CB CYS B 9 10.919 -6.772 4.619 1.00 54.43 C ATOM 630 SG CYS B 9 10.970 -6.074 6.311 1.00 45.44 S ATOM 0 H CYS B 9 11.043 -8.116 2.486 1.00 33.40 H new ATOM 0 HA CYS B 9 12.963 -7.258 4.461 1.00 12.02 H new ATOM 0 HB2 CYS B 9 10.985 -5.954 3.902 1.00 54.43 H new ATOM 0 HB3 CYS B 9 9.952 -7.251 4.468 1.00 54.43 H new ATOM 0 HG CYS B 9 10.090 -5.123 6.415 1.00 45.44 H new ATOM 635 N GLU B 10 12.630 -8.862 6.378 1.00 11.02 N ATOM 636 CA GLU B 10 12.660 -9.933 7.360 1.00 12.21 C ATOM 637 C GLU B 10 11.726 -9.610 8.527 1.00 1.12 C ATOM 638 O GLU B 10 12.001 -9.978 9.668 1.00 40.45 O ATOM 639 CB GLU B 10 14.086 -10.185 7.852 1.00 25.23 C ATOM 640 CG GLU B 10 14.841 -11.113 6.899 1.00 73.54 C ATOM 641 CD GLU B 10 14.971 -12.518 7.490 1.00 30.42 C ATOM 642 OE1 GLU B 10 13.997 -13.287 7.483 1.00 21.15 O ATOM 643 OE2 GLU B 10 16.134 -12.803 7.969 1.00 43.31 O ATOM 0 H GLU B 10 13.155 -8.028 6.641 1.00 11.02 H new ATOM 0 HA GLU B 10 12.309 -10.848 6.882 1.00 12.21 H new ATOM 0 HB2 GLU B 10 14.617 -9.237 7.938 1.00 25.23 H new ATOM 0 HB3 GLU B 10 14.058 -10.626 8.848 1.00 25.23 H new ATOM 0 HG2 GLU B 10 14.318 -11.163 5.944 1.00 73.54 H new ATOM 0 HG3 GLU B 10 15.832 -10.706 6.698 1.00 73.54 H new ATOM 650 N LEU B 11 10.639 -8.925 8.202 1.00 43.23 N ATOM 651 CA LEU B 11 9.662 -8.549 9.209 1.00 4.41 C ATOM 652 C LEU B 11 8.253 -8.763 8.653 1.00 31.33 C ATOM 653 O LEU B 11 7.503 -9.597 9.158 1.00 51.31 O ATOM 654 CB LEU B 11 9.919 -7.121 9.697 1.00 64.04 C ATOM 655 CG LEU B 11 10.557 -6.990 11.082 1.00 52.23 C ATOM 656 CD1 LEU B 11 11.889 -6.243 11.004 1.00 43.44 C ATOM 657 CD2 LEU B 11 9.590 -6.336 12.071 1.00 2.33 C ATOM 0 H LEU B 11 10.414 -8.621 7.255 1.00 43.23 H new ATOM 0 HA LEU B 11 9.758 -9.186 10.089 1.00 4.41 H new ATOM 0 HB2 LEU B 11 10.563 -6.621 8.973 1.00 64.04 H new ATOM 0 HB3 LEU B 11 8.970 -6.584 9.704 1.00 64.04 H new ATOM 0 HG LEU B 11 10.771 -7.991 11.455 1.00 52.23 H new ATOM 0 HD11 LEU B 11 12.321 -6.164 12.002 1.00 43.44 H new ATOM 0 HD12 LEU B 11 12.574 -6.788 10.354 1.00 43.44 H new ATOM 0 HD13 LEU B 11 11.723 -5.244 10.600 1.00 43.44 H new ATOM 0 HD21 LEU B 11 10.068 -6.255 13.047 1.00 2.33 H new ATOM 0 HD22 LEU B 11 9.322 -5.342 11.714 1.00 2.33 H new ATOM 0 HD23 LEU B 11 8.690 -6.945 12.157 1.00 2.33 H new ATOM 669 N CYS B 12 7.936 -7.997 7.620 1.00 0.33 N ATOM 670 CA CYS B 12 6.630 -8.093 6.990 1.00 20.32 C ATOM 671 C CYS B 12 6.707 -9.147 5.883 1.00 62.32 C ATOM 672 O CYS B 12 5.830 -10.002 5.773 1.00 13.13 O ATOM 673 CB CYS B 12 6.158 -6.739 6.456 1.00 23.42 C ATOM 674 SG CYS B 12 7.357 -5.881 5.372 1.00 34.12 S ATOM 0 H CYS B 12 8.561 -7.307 7.203 1.00 0.33 H new ATOM 0 HA CYS B 12 5.889 -8.397 7.729 1.00 20.32 H new ATOM 0 HB2 CYS B 12 5.230 -6.886 5.903 1.00 23.42 H new ATOM 0 HB3 CYS B 12 5.926 -6.092 7.302 1.00 23.42 H new ATOM 0 HG CYS B 12 8.567 -6.200 5.725 1.00 34.12 H new ATOM 679 N GLY B 13 7.766 -9.052 5.092 1.00 55.45 N ATOM 680 CA GLY B 13 7.968 -9.986 3.998 1.00 24.11 C ATOM 681 C GLY B 13 7.775 -9.297 2.646 1.00 45.14 C ATOM 682 O GLY B 13 7.407 -9.940 1.664 1.00 73.52 O ATOM 0 H GLY B 13 8.493 -8.343 5.187 1.00 55.45 H new ATOM 0 HA2 GLY B 13 8.972 -10.407 4.055 1.00 24.11 H new ATOM 0 HA3 GLY B 13 7.268 -10.816 4.090 1.00 24.11 H new ATOM 686 N GLN B 14 8.033 -7.997 2.637 1.00 21.41 N ATOM 687 CA GLN B 14 7.892 -7.214 1.422 1.00 71.03 C ATOM 688 C GLN B 14 9.006 -7.564 0.433 1.00 42.25 C ATOM 689 O GLN B 14 10.186 -7.401 0.739 1.00 42.44 O ATOM 690 CB GLN B 14 7.885 -5.716 1.732 1.00 74.21 C ATOM 691 CG GLN B 14 7.959 -4.890 0.446 1.00 14.32 C ATOM 692 CD GLN B 14 7.298 -3.522 0.635 1.00 72.54 C ATOM 693 OE1 GLN B 14 6.723 -2.951 -0.278 1.00 31.14 O ATOM 694 NE2 GLN B 14 7.411 -3.032 1.866 1.00 53.31 N ATOM 0 H GLN B 14 8.339 -7.467 3.453 1.00 21.41 H new ATOM 0 HA GLN B 14 6.934 -7.461 0.963 1.00 71.03 H new ATOM 0 HB2 GLN B 14 6.980 -5.459 2.282 1.00 74.21 H new ATOM 0 HB3 GLN B 14 8.730 -5.470 2.376 1.00 74.21 H new ATOM 0 HG2 GLN B 14 9.001 -4.757 0.154 1.00 14.32 H new ATOM 0 HG3 GLN B 14 7.467 -5.427 -0.365 1.00 14.32 H new ATOM 0 HE21 GLN B 14 7.906 -3.563 2.583 1.00 53.31 H new ATOM 0 HE22 GLN B 14 7.003 -2.125 2.093 1.00 53.31 H new ATOM 703 N VAL B 15 8.591 -8.039 -0.733 1.00 42.33 N ATOM 704 CA VAL B 15 9.539 -8.412 -1.769 1.00 23.21 C ATOM 705 C VAL B 15 9.443 -7.417 -2.926 1.00 5.32 C ATOM 706 O VAL B 15 8.380 -7.254 -3.523 1.00 42.42 O ATOM 707 CB VAL B 15 9.296 -9.859 -2.203 1.00 11.32 C ATOM 708 CG1 VAL B 15 10.360 -10.318 -3.202 1.00 21.25 C ATOM 709 CG2 VAL B 15 9.241 -10.793 -0.993 1.00 32.01 C ATOM 0 H VAL B 15 7.611 -8.174 -0.983 1.00 42.33 H new ATOM 0 HA VAL B 15 10.559 -8.367 -1.387 1.00 23.21 H new ATOM 0 HB VAL B 15 8.328 -9.900 -2.702 1.00 11.32 H new ATOM 0 HG11 VAL B 15 10.164 -11.350 -3.494 1.00 21.25 H new ATOM 0 HG12 VAL B 15 10.330 -9.679 -4.085 1.00 21.25 H new ATOM 0 HG13 VAL B 15 11.345 -10.253 -2.740 1.00 21.25 H new ATOM 0 HG21 VAL B 15 9.067 -11.815 -1.330 1.00 32.01 H new ATOM 0 HG22 VAL B 15 10.187 -10.745 -0.453 1.00 32.01 H new ATOM 0 HG23 VAL B 15 8.430 -10.486 -0.333 1.00 32.01 H new ATOM 719 N VAL B 16 10.569 -6.776 -3.208 1.00 74.12 N ATOM 720 CA VAL B 16 10.625 -5.800 -4.284 1.00 34.33 C ATOM 721 C VAL B 16 11.756 -6.171 -5.244 1.00 75.54 C ATOM 722 O VAL B 16 12.758 -6.754 -4.834 1.00 2.35 O ATOM 723 CB VAL B 16 10.770 -4.392 -3.705 1.00 2.22 C ATOM 724 CG1 VAL B 16 9.926 -4.229 -2.439 1.00 52.51 C ATOM 725 CG2 VAL B 16 12.238 -4.061 -3.430 1.00 43.25 C ATOM 0 H VAL B 16 11.449 -6.913 -2.710 1.00 74.12 H new ATOM 0 HA VAL B 16 9.697 -5.808 -4.856 1.00 34.33 H new ATOM 0 HB VAL B 16 10.400 -3.685 -4.448 1.00 2.22 H new ATOM 0 HG11 VAL B 16 10.048 -3.219 -2.048 1.00 52.51 H new ATOM 0 HG12 VAL B 16 8.876 -4.402 -2.677 1.00 52.51 H new ATOM 0 HG13 VAL B 16 10.252 -4.950 -1.689 1.00 52.51 H new ATOM 0 HG21 VAL B 16 12.313 -3.054 -3.019 1.00 43.25 H new ATOM 0 HG22 VAL B 16 12.644 -4.776 -2.715 1.00 43.25 H new ATOM 0 HG23 VAL B 16 12.804 -4.116 -4.360 1.00 43.25 H new ATOM 735 N LYS B 17 11.556 -5.819 -6.506 1.00 4.02 N ATOM 736 CA LYS B 17 12.547 -6.107 -7.529 1.00 24.54 C ATOM 737 C LYS B 17 13.289 -4.820 -7.893 1.00 0.03 C ATOM 738 O LYS B 17 12.676 -3.851 -8.338 1.00 25.40 O ATOM 739 CB LYS B 17 11.894 -6.801 -8.727 1.00 2.52 C ATOM 740 CG LYS B 17 12.499 -6.307 -10.042 1.00 44.44 C ATOM 741 CD LYS B 17 13.892 -6.899 -10.262 1.00 64.35 C ATOM 742 CE LYS B 17 13.804 -8.279 -10.919 1.00 4.33 C ATOM 743 NZ LYS B 17 14.707 -8.353 -12.090 1.00 33.50 N ATOM 0 H LYS B 17 10.723 -5.337 -6.843 1.00 4.02 H new ATOM 0 HA LYS B 17 13.292 -6.807 -7.151 1.00 24.54 H new ATOM 0 HB2 LYS B 17 12.027 -7.880 -8.644 1.00 2.52 H new ATOM 0 HB3 LYS B 17 10.821 -6.611 -8.722 1.00 2.52 H new ATOM 0 HG2 LYS B 17 11.848 -6.582 -10.872 1.00 44.44 H new ATOM 0 HG3 LYS B 17 12.560 -5.219 -10.032 1.00 44.44 H new ATOM 0 HD2 LYS B 17 14.480 -6.230 -10.890 1.00 64.35 H new ATOM 0 HD3 LYS B 17 14.412 -6.979 -9.307 1.00 64.35 H new ATOM 0 HE2 LYS B 17 14.071 -9.050 -10.197 1.00 4.33 H new ATOM 0 HE3 LYS B 17 12.778 -8.476 -11.230 1.00 4.33 H new ATOM 0 HZ1 LYS B 17 14.237 -8.872 -12.859 1.00 33.50 H new ATOM 0 HZ2 LYS B 17 14.937 -7.391 -12.412 1.00 33.50 H new ATOM 0 HZ3 LYS B 17 15.582 -8.848 -11.823 1.00 33.50 H new ATOM 756 N VAL B 18 14.598 -4.850 -7.688 1.00 72.43 N ATOM 757 CA VAL B 18 15.430 -3.698 -7.989 1.00 35.10 C ATOM 758 C VAL B 18 15.484 -3.495 -9.504 1.00 70.13 C ATOM 759 O VAL B 18 15.890 -4.393 -10.241 1.00 31.33 O ATOM 760 CB VAL B 18 16.814 -3.873 -7.359 1.00 14.10 C ATOM 761 CG1 VAL B 18 17.704 -2.662 -7.647 1.00 73.40 C ATOM 762 CG2 VAL B 18 16.703 -4.127 -5.855 1.00 62.42 C ATOM 0 H VAL B 18 15.103 -5.655 -7.317 1.00 72.43 H new ATOM 0 HA VAL B 18 15.002 -2.794 -7.555 1.00 35.10 H new ATOM 0 HB VAL B 18 17.281 -4.747 -7.812 1.00 14.10 H new ATOM 0 HG11 VAL B 18 18.681 -2.812 -7.188 1.00 73.40 H new ATOM 0 HG12 VAL B 18 17.823 -2.546 -8.724 1.00 73.40 H new ATOM 0 HG13 VAL B 18 17.243 -1.765 -7.234 1.00 73.40 H new ATOM 0 HG21 VAL B 18 17.700 -4.248 -5.432 1.00 62.42 H new ATOM 0 HG22 VAL B 18 16.207 -3.281 -5.379 1.00 62.42 H new ATOM 0 HG23 VAL B 18 16.123 -5.033 -5.681 1.00 62.42 H new ATOM 772 N LEU B 19 15.069 -2.309 -9.925 1.00 72.25 N ATOM 773 CA LEU B 19 15.065 -1.977 -11.340 1.00 32.51 C ATOM 774 C LEU B 19 16.243 -1.051 -11.645 1.00 65.11 C ATOM 775 O LEU B 19 17.010 -1.301 -12.574 1.00 45.30 O ATOM 776 CB LEU B 19 13.708 -1.401 -11.752 1.00 30.42 C ATOM 777 CG LEU B 19 12.658 -2.418 -12.203 1.00 34.32 C ATOM 778 CD1 LEU B 19 11.323 -2.180 -11.494 1.00 71.20 C ATOM 779 CD2 LEU B 19 12.507 -2.411 -13.725 1.00 54.03 C ATOM 0 H LEU B 19 14.733 -1.566 -9.311 1.00 72.25 H new ATOM 0 HA LEU B 19 15.200 -2.875 -11.942 1.00 32.51 H new ATOM 0 HB2 LEU B 19 13.303 -0.839 -10.910 1.00 30.42 H new ATOM 0 HB3 LEU B 19 13.868 -0.690 -12.562 1.00 30.42 H new ATOM 0 HG LEU B 19 13.001 -3.412 -11.917 1.00 34.32 H new ATOM 0 HD11 LEU B 19 10.595 -2.917 -11.833 1.00 71.20 H new ATOM 0 HD12 LEU B 19 11.461 -2.275 -10.417 1.00 71.20 H new ATOM 0 HD13 LEU B 19 10.961 -1.178 -11.726 1.00 71.20 H new ATOM 0 HD21 LEU B 19 11.755 -3.143 -14.019 1.00 54.03 H new ATOM 0 HD22 LEU B 19 12.198 -1.419 -14.055 1.00 54.03 H new ATOM 0 HD23 LEU B 19 13.461 -2.666 -14.186 1.00 54.03 H new ATOM 791 N GLU B 20 16.351 0.000 -10.845 1.00 40.41 N ATOM 792 CA GLU B 20 17.424 0.965 -11.018 1.00 61.01 C ATOM 793 C GLU B 20 18.347 0.957 -9.799 1.00 21.44 C ATOM 794 O GLU B 20 18.032 1.558 -8.772 1.00 41.44 O ATOM 795 CB GLU B 20 16.864 2.366 -11.273 1.00 44.44 C ATOM 796 CG GLU B 20 17.903 3.253 -11.964 1.00 52.33 C ATOM 797 CD GLU B 20 17.259 4.087 -13.074 1.00 11.34 C ATOM 798 OE1 GLU B 20 16.149 4.609 -12.892 1.00 40.13 O ATOM 799 OE2 GLU B 20 17.955 4.186 -14.156 1.00 21.24 O ATOM 0 H GLU B 20 15.713 0.204 -10.076 1.00 40.41 H new ATOM 0 HA GLU B 20 18.008 0.678 -11.892 1.00 61.01 H new ATOM 0 HB2 GLU B 20 15.970 2.297 -11.892 1.00 44.44 H new ATOM 0 HB3 GLU B 20 16.564 2.819 -10.328 1.00 44.44 H new ATOM 0 HG2 GLU B 20 18.368 3.913 -11.232 1.00 52.33 H new ATOM 0 HG3 GLU B 20 18.695 2.633 -12.383 1.00 52.33 H new ATOM 806 N GLU B 21 19.469 0.268 -9.949 1.00 51.23 N ATOM 807 CA GLU B 21 20.440 0.173 -8.872 1.00 40.03 C ATOM 808 C GLU B 21 20.687 1.554 -8.259 1.00 23.33 C ATOM 809 O GLU B 21 20.516 2.573 -8.925 1.00 70.31 O ATOM 810 CB GLU B 21 21.747 -0.449 -9.366 1.00 73.10 C ATOM 811 CG GLU B 21 22.842 -0.344 -8.302 1.00 13.41 C ATOM 812 CD GLU B 21 24.170 -0.893 -8.826 1.00 1.32 C ATOM 813 OE1 GLU B 21 24.349 -1.024 -10.045 1.00 65.22 O ATOM 814 OE2 GLU B 21 25.035 -1.187 -7.914 1.00 54.54 O ATOM 0 H GLU B 21 19.727 -0.230 -10.801 1.00 51.23 H new ATOM 0 HA GLU B 21 20.035 -0.480 -8.099 1.00 40.03 H new ATOM 0 HB2 GLU B 21 21.582 -1.496 -9.621 1.00 73.10 H new ATOM 0 HB3 GLU B 21 22.071 0.054 -10.277 1.00 73.10 H new ATOM 0 HG2 GLU B 21 22.967 0.697 -8.005 1.00 13.41 H new ATOM 0 HG3 GLU B 21 22.542 -0.896 -7.411 1.00 13.41 H new ATOM 821 N GLY B 22 21.087 1.540 -6.995 1.00 40.55 N ATOM 822 CA GLY B 22 21.359 2.777 -6.284 1.00 40.43 C ATOM 823 C GLY B 22 22.200 2.517 -5.033 1.00 1.03 C ATOM 824 O GLY B 22 21.981 1.533 -4.328 1.00 2.24 O ATOM 0 H GLY B 22 21.229 0.692 -6.446 1.00 40.55 H new ATOM 0 HA2 GLY B 22 21.883 3.471 -6.941 1.00 40.43 H new ATOM 0 HA3 GLY B 22 20.420 3.253 -6.003 1.00 40.43 H new ATOM 828 N GLY B 23 23.144 3.415 -4.795 1.00 41.31 N ATOM 829 CA GLY B 23 24.019 3.295 -3.641 1.00 23.31 C ATOM 830 C GLY B 23 23.256 3.569 -2.344 1.00 1.04 C ATOM 831 O GLY B 23 23.575 4.509 -1.618 1.00 43.52 O ATOM 0 H GLY B 23 23.322 4.230 -5.382 1.00 41.31 H new ATOM 0 HA2 GLY B 23 24.450 2.294 -3.609 1.00 23.31 H new ATOM 0 HA3 GLY B 23 24.848 3.996 -3.734 1.00 23.31 H new ATOM 835 N GLY B 24 22.261 2.731 -2.090 1.00 41.43 N ATOM 836 CA GLY B 24 21.450 2.872 -0.894 1.00 51.32 C ATOM 837 C GLY B 24 20.841 1.530 -0.483 1.00 23.31 C ATOM 838 O GLY B 24 21.013 0.528 -1.176 1.00 63.53 O ATOM 0 H GLY B 24 21.999 1.952 -2.693 1.00 41.43 H new ATOM 0 HA2 GLY B 24 22.061 3.263 -0.080 1.00 51.32 H new ATOM 0 HA3 GLY B 24 20.655 3.597 -1.072 1.00 51.32 H new ATOM 842 N THR B 25 20.141 1.553 0.642 1.00 23.31 N ATOM 843 CA THR B 25 19.506 0.350 1.153 1.00 24.32 C ATOM 844 C THR B 25 18.013 0.592 1.382 1.00 62.24 C ATOM 845 O THR B 25 17.574 1.736 1.483 1.00 61.04 O ATOM 846 CB THR B 25 20.254 -0.078 2.418 1.00 34.22 C ATOM 847 OG1 THR B 25 21.481 -0.614 1.931 1.00 1.34 O ATOM 848 CG2 THR B 25 19.584 -1.260 3.122 1.00 61.21 C ATOM 0 H THR B 25 20.000 2.386 1.214 1.00 23.31 H new ATOM 0 HA THR B 25 19.564 -0.466 0.432 1.00 24.32 H new ATOM 0 HB THR B 25 20.317 0.766 3.105 1.00 34.22 H new ATOM 0 HG1 THR B 25 22.029 -0.915 2.686 1.00 1.34 H new ATOM 0 HG21 THR B 25 20.154 -1.524 4.013 1.00 61.21 H new ATOM 0 HG22 THR B 25 18.569 -0.985 3.409 1.00 61.21 H new ATOM 0 HG23 THR B 25 19.551 -2.115 2.446 1.00 61.21 H new ATOM 856 N LEU B 26 17.274 -0.505 1.458 1.00 32.21 N ATOM 857 CA LEU B 26 15.839 -0.427 1.673 1.00 43.42 C ATOM 858 C LEU B 26 15.515 -0.888 3.095 1.00 11.33 C ATOM 859 O LEU B 26 15.102 -2.027 3.304 1.00 63.11 O ATOM 860 CB LEU B 26 15.092 -1.206 0.589 1.00 51.12 C ATOM 861 CG LEU B 26 15.711 -1.171 -0.810 1.00 14.23 C ATOM 862 CD1 LEU B 26 15.316 -2.411 -1.615 1.00 51.42 C ATOM 863 CD2 LEU B 26 15.345 0.125 -1.538 1.00 24.45 C ATOM 0 H LEU B 26 17.642 -1.453 1.375 1.00 32.21 H new ATOM 0 HA LEU B 26 15.496 0.604 1.586 1.00 43.42 H new ATOM 0 HB2 LEU B 26 15.015 -2.246 0.905 1.00 51.12 H new ATOM 0 HB3 LEU B 26 14.076 -0.817 0.525 1.00 51.12 H new ATOM 0 HG LEU B 26 16.796 -1.187 -0.705 1.00 14.23 H new ATOM 0 HD11 LEU B 26 15.769 -2.361 -2.605 1.00 51.42 H new ATOM 0 HD12 LEU B 26 15.666 -3.306 -1.100 1.00 51.42 H new ATOM 0 HD13 LEU B 26 14.231 -2.450 -1.714 1.00 51.42 H new ATOM 0 HD21 LEU B 26 15.797 0.125 -2.530 1.00 24.45 H new ATOM 0 HD22 LEU B 26 14.261 0.195 -1.633 1.00 24.45 H new ATOM 0 HD23 LEU B 26 15.716 0.978 -0.970 1.00 24.45 H new ATOM 875 N VAL B 27 15.714 0.022 4.038 1.00 44.11 N ATOM 876 CA VAL B 27 15.448 -0.276 5.435 1.00 40.41 C ATOM 877 C VAL B 27 13.936 -0.325 5.663 1.00 45.44 C ATOM 878 O VAL B 27 13.272 0.711 5.672 1.00 71.03 O ATOM 879 CB VAL B 27 16.156 0.743 6.332 1.00 75.43 C ATOM 880 CG1 VAL B 27 15.736 0.571 7.792 1.00 10.34 C ATOM 881 CG2 VAL B 27 17.675 0.643 6.182 1.00 72.20 C ATOM 0 H VAL B 27 16.057 0.966 3.861 1.00 44.11 H new ATOM 0 HA VAL B 27 15.848 -1.255 5.699 1.00 40.41 H new ATOM 0 HB VAL B 27 15.853 1.740 6.012 1.00 75.43 H new ATOM 0 HG11 VAL B 27 16.253 1.307 8.408 1.00 10.34 H new ATOM 0 HG12 VAL B 27 14.659 0.716 7.880 1.00 10.34 H new ATOM 0 HG13 VAL B 27 15.996 -0.432 8.130 1.00 10.34 H new ATOM 0 HG21 VAL B 27 18.154 1.377 6.830 1.00 72.20 H new ATOM 0 HG22 VAL B 27 18.003 -0.358 6.463 1.00 72.20 H new ATOM 0 HG23 VAL B 27 17.952 0.838 5.146 1.00 72.20 H new ATOM 891 N CYS B 28 13.436 -1.538 5.841 1.00 70.13 N ATOM 892 CA CYS B 28 12.014 -1.736 6.069 1.00 53.14 C ATOM 893 C CYS B 28 11.830 -2.348 7.458 1.00 32.21 C ATOM 894 O CYS B 28 12.559 -3.264 7.838 1.00 5.14 O ATOM 895 CB CYS B 28 11.381 -2.599 4.975 1.00 34.22 C ATOM 896 SG CYS B 28 9.553 -2.538 4.912 1.00 24.44 S ATOM 0 H CYS B 28 13.990 -2.395 5.832 1.00 70.13 H new ATOM 0 HA CYS B 28 11.499 -0.776 6.026 1.00 53.14 H new ATOM 0 HB2 CYS B 28 11.775 -2.283 4.009 1.00 34.22 H new ATOM 0 HB3 CYS B 28 11.691 -3.633 5.123 1.00 34.22 H new ATOM 0 HG CYS B 28 9.178 -1.635 4.055 1.00 24.44 H new ATOM 901 N CYS B 29 10.852 -1.821 8.179 1.00 43.44 N ATOM 902 CA CYS B 29 10.563 -2.304 9.518 1.00 52.54 C ATOM 903 C CYS B 29 11.800 -2.074 10.389 1.00 74.13 C ATOM 904 O CYS B 29 12.041 -2.817 11.340 1.00 41.14 O ATOM 905 CB CYS B 29 10.136 -3.774 9.509 1.00 4.51 C ATOM 906 SG CYS B 29 8.462 -4.082 8.836 1.00 65.40 S ATOM 0 H CYS B 29 10.249 -1.063 7.860 1.00 43.44 H new ATOM 0 HA CYS B 29 9.720 -1.751 9.933 1.00 52.54 H new ATOM 0 HB2 CYS B 29 10.858 -4.344 8.924 1.00 4.51 H new ATOM 0 HB3 CYS B 29 10.179 -4.157 10.529 1.00 4.51 H new ATOM 0 HG CYS B 29 8.479 -5.158 8.107 1.00 65.40 H new ATOM 911 N GLY B 30 12.551 -1.042 10.034 1.00 61.35 N ATOM 912 CA GLY B 30 13.757 -0.705 10.770 1.00 21.22 C ATOM 913 C GLY B 30 14.830 -1.781 10.588 1.00 21.01 C ATOM 914 O GLY B 30 15.694 -1.953 11.446 1.00 21.42 O ATOM 0 H GLY B 30 12.347 -0.428 9.246 1.00 61.35 H new ATOM 0 HA2 GLY B 30 14.139 0.256 10.427 1.00 21.22 H new ATOM 0 HA3 GLY B 30 13.522 -0.596 11.829 1.00 21.22 H new ATOM 918 N GLU B 31 14.739 -2.477 9.464 1.00 23.11 N ATOM 919 CA GLU B 31 15.691 -3.531 9.159 1.00 60.12 C ATOM 920 C GLU B 31 16.051 -3.506 7.672 1.00 41.14 C ATOM 921 O GLU B 31 15.170 -3.558 6.815 1.00 50.01 O ATOM 922 CB GLU B 31 15.144 -4.900 9.566 1.00 14.23 C ATOM 923 CG GLU B 31 16.268 -5.821 10.042 1.00 62.43 C ATOM 924 CD GLU B 31 16.111 -7.227 9.458 1.00 12.22 C ATOM 925 OE1 GLU B 31 15.325 -8.031 9.981 1.00 4.32 O ATOM 926 OE2 GLU B 31 16.839 -7.472 8.421 1.00 14.24 O ATOM 0 H GLU B 31 14.021 -2.332 8.754 1.00 23.11 H new ATOM 0 HA GLU B 31 16.598 -3.352 9.737 1.00 60.12 H new ATOM 0 HB2 GLU B 31 14.407 -4.779 10.360 1.00 14.23 H new ATOM 0 HB3 GLU B 31 14.629 -5.356 8.720 1.00 14.23 H new ATOM 0 HG2 GLU B 31 17.232 -5.407 9.747 1.00 62.43 H new ATOM 0 HG3 GLU B 31 16.263 -5.873 11.131 1.00 62.43 H new ATOM 933 N ASP B 32 17.348 -3.427 7.411 1.00 30.10 N ATOM 934 CA ASP B 32 17.836 -3.394 6.042 1.00 14.21 C ATOM 935 C ASP B 32 17.382 -4.661 5.314 1.00 65.14 C ATOM 936 O ASP B 32 17.839 -5.759 5.629 1.00 75.34 O ATOM 937 CB ASP B 32 19.364 -3.347 6.003 1.00 30.21 C ATOM 938 CG ASP B 32 20.006 -4.149 4.870 1.00 65.32 C ATOM 939 OD1 ASP B 32 19.771 -3.879 3.683 1.00 22.32 O ATOM 940 OD2 ASP B 32 20.790 -5.100 5.252 1.00 71.41 O ATOM 0 H ASP B 32 18.076 -3.385 8.124 1.00 30.10 H new ATOM 0 HA ASP B 32 17.436 -2.501 5.562 1.00 14.21 H new ATOM 0 HB2 ASP B 32 19.679 -2.307 5.915 1.00 30.21 H new ATOM 0 HB3 ASP B 32 19.748 -3.717 6.953 1.00 30.21 H new ATOM 945 N MET B 33 16.491 -4.466 4.353 1.00 14.41 N ATOM 946 CA MET B 33 15.971 -5.579 3.577 1.00 5.14 C ATOM 947 C MET B 33 17.100 -6.513 3.136 1.00 61.25 C ATOM 948 O MET B 33 18.211 -6.063 2.860 1.00 13.22 O ATOM 949 CB MET B 33 15.238 -5.045 2.345 1.00 23.43 C ATOM 950 CG MET B 33 14.137 -6.010 1.902 1.00 70.21 C ATOM 951 SD MET B 33 12.850 -5.116 1.047 1.00 61.43 S ATOM 952 CE MET B 33 12.453 -3.890 2.281 1.00 35.24 C ATOM 0 H MET B 33 16.116 -3.554 4.094 1.00 14.41 H new ATOM 0 HA MET B 33 15.281 -6.144 4.203 1.00 5.14 H new ATOM 0 HB2 MET B 33 14.804 -4.071 2.569 1.00 23.43 H new ATOM 0 HB3 MET B 33 15.947 -4.898 1.531 1.00 23.43 H new ATOM 0 HG2 MET B 33 14.555 -6.776 1.249 1.00 70.21 H new ATOM 0 HG3 MET B 33 13.721 -6.523 2.769 1.00 70.21 H new ATOM 0 HE1 MET B 33 11.379 -3.702 2.275 1.00 35.24 H new ATOM 0 HE2 MET B 33 12.752 -4.253 3.264 1.00 35.24 H new ATOM 0 HE3 MET B 33 12.985 -2.965 2.059 1.00 35.24 H new ATOM 962 N VAL B 34 16.776 -7.796 3.081 1.00 74.22 N ATOM 963 CA VAL B 34 17.748 -8.798 2.676 1.00 50.13 C ATOM 964 C VAL B 34 17.615 -9.054 1.173 1.00 1.14 C ATOM 965 O VAL B 34 16.588 -8.739 0.574 1.00 12.23 O ATOM 966 CB VAL B 34 17.574 -10.065 3.516 1.00 45.53 C ATOM 967 CG1 VAL B 34 17.208 -9.719 4.961 1.00 52.32 C ATOM 968 CG2 VAL B 34 16.532 -10.997 2.894 1.00 42.43 C ATOM 0 H VAL B 34 15.853 -8.166 3.310 1.00 74.22 H new ATOM 0 HA VAL B 34 18.762 -8.441 2.856 1.00 50.13 H new ATOM 0 HB VAL B 34 18.528 -10.592 3.529 1.00 45.53 H new ATOM 0 HG11 VAL B 34 17.090 -10.637 5.536 1.00 52.32 H new ATOM 0 HG12 VAL B 34 18.000 -9.114 5.402 1.00 52.32 H new ATOM 0 HG13 VAL B 34 16.273 -9.159 4.975 1.00 52.32 H new ATOM 0 HG21 VAL B 34 16.428 -11.890 3.511 1.00 42.43 H new ATOM 0 HG22 VAL B 34 15.573 -10.483 2.835 1.00 42.43 H new ATOM 0 HG23 VAL B 34 16.852 -11.284 1.892 1.00 42.43 H new ATOM 978 N LYS B 35 18.670 -9.622 0.607 1.00 70.32 N ATOM 979 CA LYS B 35 18.684 -9.925 -0.814 1.00 51.45 C ATOM 980 C LYS B 35 18.173 -11.350 -1.033 1.00 31.10 C ATOM 981 O LYS B 35 18.299 -12.201 -0.154 1.00 13.41 O ATOM 982 CB LYS B 35 20.074 -9.671 -1.401 1.00 75.42 C ATOM 983 CG LYS B 35 19.977 -9.194 -2.852 1.00 5.20 C ATOM 984 CD LYS B 35 20.228 -10.345 -3.827 1.00 23.42 C ATOM 985 CE LYS B 35 19.776 -9.976 -5.241 1.00 1.32 C ATOM 986 NZ LYS B 35 18.843 -10.995 -5.771 1.00 3.23 N ATOM 0 H LYS B 35 19.521 -9.880 1.107 1.00 70.32 H new ATOM 0 HA LYS B 35 18.009 -9.260 -1.353 1.00 51.45 H new ATOM 0 HB2 LYS B 35 20.594 -8.923 -0.803 1.00 75.42 H new ATOM 0 HB3 LYS B 35 20.665 -10.585 -1.354 1.00 75.42 H new ATOM 0 HG2 LYS B 35 18.990 -8.768 -3.033 1.00 5.20 H new ATOM 0 HG3 LYS B 35 20.703 -8.400 -3.027 1.00 5.20 H new ATOM 0 HD2 LYS B 35 21.289 -10.595 -3.834 1.00 23.42 H new ATOM 0 HD3 LYS B 35 19.694 -11.234 -3.491 1.00 23.42 H new ATOM 0 HE2 LYS B 35 19.290 -9.000 -5.230 1.00 1.32 H new ATOM 0 HE3 LYS B 35 20.643 -9.893 -5.896 1.00 1.32 H new ATOM 0 HZ1 LYS B 35 18.640 -10.793 -6.771 1.00 3.23 H new ATOM 0 HZ2 LYS B 35 19.275 -11.937 -5.689 1.00 3.23 H new ATOM 0 HZ3 LYS B 35 17.958 -10.972 -5.226 1.00 3.23 H new ATOM 999 N GLN B 36 17.609 -11.567 -2.212 1.00 22.24 N ATOM 1000 CA GLN B 36 17.079 -12.876 -2.558 1.00 55.42 C ATOM 1001 C GLN B 36 17.873 -13.480 -3.719 1.00 13.43 C ATOM 1002 O GLN B 36 19.090 -13.324 -3.789 1.00 61.13 O ATOM 1003 CB GLN B 36 15.589 -12.791 -2.897 1.00 65.25 C ATOM 1004 CG GLN B 36 14.814 -12.074 -1.790 1.00 31.41 C ATOM 1005 CD GLN B 36 14.582 -13.002 -0.595 1.00 63.31 C ATOM 1006 OE1 GLN B 36 13.639 -13.775 -0.550 1.00 50.42 O ATOM 1007 NE2 GLN B 36 15.493 -12.882 0.366 1.00 20.23 N ATOM 0 H GLN B 36 17.507 -10.859 -2.940 1.00 22.24 H new ATOM 0 HA GLN B 36 17.184 -13.530 -1.693 1.00 55.42 H new ATOM 0 HB2 GLN B 36 15.457 -12.261 -3.840 1.00 65.25 H new ATOM 0 HB3 GLN B 36 15.186 -13.794 -3.036 1.00 65.25 H new ATOM 0 HG2 GLN B 36 15.366 -11.191 -1.468 1.00 31.41 H new ATOM 0 HG3 GLN B 36 13.856 -11.727 -2.177 1.00 31.41 H new ATOM 0 HE21 GLN B 36 16.257 -12.214 0.264 1.00 20.23 H new ATOM 0 HE22 GLN B 36 15.428 -13.458 1.206 1.00 20.23 H new