USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=18 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 82:sc= -0.158 USER MOD Set 1.2: B 12 CYS SG : rot -40:sc= 0.599 USER MOD Set 1.3: B 28 CYS SG : rot -118:sc= -2.22 USER MOD Set 1.4: B 29 CYS SG : rot 142:sc= -0.945 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 147:sc= -1.33 (180deg=-0.843) USER MOD Set 2.2: A 36 GLN : amide:sc= -1.27! C(o=-2.6!,f=-16!) USER MOD Set 3.1: A 7 TYR OH : rot 15:sc= 0.246 USER MOD Set 3.2: A 35 LYS NZ :NH3+ 146:sc= 0.343 (180deg=0) USER MOD Set 4.1: A 9 CYS SG : rot 173:sc= -0.872 USER MOD Set 4.2: A 12 CYS SG : rot -44:sc= 0.045 USER MOD Set 4.3: A 14 GLN : amide:sc= -0.0537 X(o=-6.9,f=-7.1) USER MOD Set 4.4: A 28 CYS SG : rot -74:sc= -4.46! USER MOD Set 4.5: A 29 CYS SG : rot 141:sc= -1.51! 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 165:sc= -1.38 (180deg=-1.97) USER MOD Single : B 1 ALA N :NH3+ -130:sc= 0.143 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -0.146 K(o=-0.15,f=-0.83) USER MOD Single : B 7 TYR OH : rot 100:sc= -1.93! USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -0.0684 K(o=-0.068,f=-2!) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 166:sc= -2.63! (180deg=-3.33!) USER MOD Single : B 35 LYS NZ :NH3+ -176:sc= -3.57! (180deg=-3.78!) USER MOD Single : B 36 GLN : amide:sc= -5.74! C(o=-5.7!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.793 -4.046 -4.616 1.00 64.33 N ATOM 26 CA GLU A 3 1.576 -4.721 -5.638 1.00 21.44 C ATOM 27 C GLU A 3 1.535 -3.932 -6.947 1.00 12.42 C ATOM 28 O GLU A 3 0.639 -3.115 -7.155 1.00 53.05 O ATOM 29 CB GLU A 3 1.083 -6.155 -5.847 1.00 14.31 C ATOM 30 CG GLU A 3 1.255 -6.985 -4.574 1.00 30.24 C ATOM 31 CD GLU A 3 0.725 -8.407 -4.770 1.00 54.52 C ATOM 32 OE1 GLU A 3 1.355 -9.212 -5.470 1.00 74.33 O ATOM 33 OE2 GLU A 3 -0.385 -8.664 -4.163 1.00 2.40 O ATOM 0 HA GLU A 3 2.611 -4.772 -5.300 1.00 21.44 H new ATOM 0 HB2 GLU A 3 0.033 -6.143 -6.139 1.00 14.31 H new ATOM 0 HB3 GLU A 3 1.636 -6.618 -6.665 1.00 14.31 H new ATOM 0 HG2 GLU A 3 2.309 -7.021 -4.299 1.00 30.24 H new ATOM 0 HG3 GLU A 3 0.726 -6.507 -3.750 1.00 30.24 H new ATOM 40 N GLY A 4 2.516 -4.201 -7.795 1.00 3.53 N ATOM 41 CA GLY A 4 2.604 -3.525 -9.078 1.00 62.11 C ATOM 42 C GLY A 4 2.872 -2.030 -8.893 1.00 73.25 C ATOM 43 O GLY A 4 2.316 -1.203 -9.613 1.00 54.32 O ATOM 0 H GLY A 4 3.258 -4.879 -7.619 1.00 3.53 H new ATOM 0 HA2 GLY A 4 3.401 -3.970 -9.674 1.00 62.11 H new ATOM 0 HA3 GLY A 4 1.676 -3.666 -9.632 1.00 62.11 H new ATOM 47 N ASP A 5 3.722 -1.729 -7.923 1.00 64.24 N ATOM 48 CA ASP A 5 4.071 -0.348 -7.635 1.00 4.21 C ATOM 49 C ASP A 5 5.580 -0.160 -7.808 1.00 74.22 C ATOM 50 O ASP A 5 6.319 -1.134 -7.942 1.00 41.02 O ATOM 51 CB ASP A 5 3.710 0.021 -6.195 1.00 63.13 C ATOM 52 CG ASP A 5 2.455 0.882 -6.043 1.00 73.11 C ATOM 53 OD1 ASP A 5 1.340 0.235 -6.098 1.00 72.13 O ATOM 54 OD2 ASP A 5 2.537 2.109 -5.880 1.00 22.22 O ATOM 0 H ASP A 5 4.180 -2.418 -7.326 1.00 64.24 H new ATOM 0 HA ASP A 5 3.515 0.291 -8.322 1.00 4.21 H new ATOM 0 HB2 ASP A 5 3.574 -0.897 -5.624 1.00 63.13 H new ATOM 0 HB3 ASP A 5 4.552 0.551 -5.750 1.00 63.13 H new ATOM 59 N VAL A 6 5.991 1.099 -7.799 1.00 45.31 N ATOM 60 CA VAL A 6 7.398 1.428 -7.953 1.00 4.11 C ATOM 61 C VAL A 6 7.812 2.407 -6.853 1.00 62.03 C ATOM 62 O VAL A 6 7.021 3.256 -6.443 1.00 24.51 O ATOM 63 CB VAL A 6 7.659 1.965 -9.361 1.00 71.41 C ATOM 64 CG1 VAL A 6 8.889 2.875 -9.382 1.00 14.54 C ATOM 65 CG2 VAL A 6 7.808 0.820 -10.365 1.00 54.42 C ATOM 0 H VAL A 6 5.374 1.904 -7.687 1.00 45.31 H new ATOM 0 HA VAL A 6 8.013 0.535 -7.841 1.00 4.11 H new ATOM 0 HB VAL A 6 6.796 2.561 -9.657 1.00 71.41 H new ATOM 0 HG11 VAL A 6 9.052 3.243 -10.395 1.00 14.54 H new ATOM 0 HG12 VAL A 6 8.729 3.719 -8.711 1.00 14.54 H new ATOM 0 HG13 VAL A 6 9.764 2.312 -9.055 1.00 14.54 H new ATOM 0 HG21 VAL A 6 7.993 1.229 -11.358 1.00 54.42 H new ATOM 0 HG22 VAL A 6 8.645 0.186 -10.072 1.00 54.42 H new ATOM 0 HG23 VAL A 6 6.893 0.228 -10.381 1.00 54.42 H new ATOM 75 N TYR A 7 9.051 2.258 -6.407 1.00 44.33 N ATOM 76 CA TYR A 7 9.580 3.119 -5.363 1.00 14.35 C ATOM 77 C TYR A 7 10.956 3.665 -5.747 1.00 21.41 C ATOM 78 O TYR A 7 11.879 2.898 -6.017 1.00 60.43 O ATOM 79 CB TYR A 7 9.721 2.238 -4.121 1.00 23.32 C ATOM 80 CG TYR A 7 8.479 2.215 -3.228 1.00 74.20 C ATOM 81 CD1 TYR A 7 8.238 3.257 -2.355 1.00 35.31 C ATOM 82 CD2 TYR A 7 7.600 1.153 -3.296 1.00 42.10 C ATOM 83 CE1 TYR A 7 7.069 3.236 -1.515 1.00 74.42 C ATOM 84 CE2 TYR A 7 6.431 1.131 -2.456 1.00 10.44 C ATOM 85 CZ TYR A 7 6.223 2.174 -1.607 1.00 21.31 C ATOM 86 OH TYR A 7 5.119 2.154 -0.813 1.00 70.14 O ATOM 0 H TYR A 7 9.704 1.553 -6.750 1.00 44.33 H new ATOM 0 HA TYR A 7 8.921 3.971 -5.198 1.00 14.35 H new ATOM 0 HB2 TYR A 7 9.949 1.219 -4.435 1.00 23.32 H new ATOM 0 HB3 TYR A 7 10.571 2.588 -3.535 1.00 23.32 H new ATOM 0 HD1 TYR A 7 8.926 4.088 -2.302 1.00 35.31 H new ATOM 0 HD2 TYR A 7 7.789 0.338 -3.979 1.00 42.10 H new ATOM 0 HE1 TYR A 7 6.868 4.044 -0.828 1.00 74.42 H new ATOM 0 HE2 TYR A 7 5.735 0.306 -2.499 1.00 10.44 H new ATOM 0 HH TYR A 7 4.968 3.048 -0.440 1.00 70.14 H new ATOM 96 N LYS A 8 11.051 4.987 -5.759 1.00 25.21 N ATOM 97 CA LYS A 8 12.300 5.644 -6.105 1.00 70.13 C ATOM 98 C LYS A 8 12.800 6.445 -4.902 1.00 41.54 C ATOM 99 O LYS A 8 12.034 7.178 -4.279 1.00 50.50 O ATOM 100 CB LYS A 8 12.131 6.480 -7.375 1.00 13.11 C ATOM 101 CG LYS A 8 13.375 7.330 -7.641 1.00 15.53 C ATOM 102 CD LYS A 8 13.192 8.752 -7.105 1.00 1.34 C ATOM 103 CE LYS A 8 12.598 9.669 -8.175 1.00 53.30 C ATOM 104 NZ LYS A 8 11.151 9.407 -8.339 1.00 32.33 N ATOM 0 H LYS A 8 10.284 5.620 -5.535 1.00 25.21 H new ATOM 0 HA LYS A 8 13.068 4.906 -6.337 1.00 70.13 H new ATOM 0 HB2 LYS A 8 11.946 5.823 -8.225 1.00 13.11 H new ATOM 0 HB3 LYS A 8 11.259 7.126 -7.276 1.00 13.11 H new ATOM 0 HG2 LYS A 8 14.243 6.869 -7.170 1.00 15.53 H new ATOM 0 HG3 LYS A 8 13.575 7.364 -8.712 1.00 15.53 H new ATOM 0 HD2 LYS A 8 12.539 8.734 -6.233 1.00 1.34 H new ATOM 0 HD3 LYS A 8 14.153 9.147 -6.775 1.00 1.34 H new ATOM 0 HE2 LYS A 8 12.755 10.711 -7.897 1.00 53.30 H new ATOM 0 HE3 LYS A 8 13.112 9.511 -9.123 1.00 53.30 H new ATOM 0 HZ1 LYS A 8 10.663 10.292 -8.584 1.00 32.33 H new ATOM 0 HZ2 LYS A 8 11.008 8.711 -9.099 1.00 32.33 H new ATOM 0 HZ3 LYS A 8 10.763 9.033 -7.450 1.00 32.33 H new ATOM 117 N CYS A 9 14.082 6.280 -4.612 1.00 24.20 N ATOM 118 CA CYS A 9 14.693 6.980 -3.495 1.00 23.42 C ATOM 119 C CYS A 9 14.968 8.422 -3.923 1.00 44.04 C ATOM 120 O CYS A 9 15.397 8.667 -5.051 1.00 3.13 O ATOM 121 CB CYS A 9 15.963 6.275 -3.013 1.00 43.11 C ATOM 122 SG CYS A 9 16.729 7.010 -1.520 1.00 30.21 S ATOM 0 H CYS A 9 14.715 5.672 -5.131 1.00 24.20 H new ATOM 0 HA CYS A 9 14.011 6.979 -2.645 1.00 23.42 H new ATOM 0 HB2 CYS A 9 15.726 5.231 -2.807 1.00 43.11 H new ATOM 0 HB3 CYS A 9 16.695 6.282 -3.821 1.00 43.11 H new ATOM 0 HG CYS A 9 17.704 6.251 -1.114 1.00 30.21 H new ATOM 127 N GLU A 10 14.710 9.339 -3.003 1.00 41.33 N ATOM 128 CA GLU A 10 14.925 10.751 -3.272 1.00 63.25 C ATOM 129 C GLU A 10 16.293 11.189 -2.746 1.00 4.10 C ATOM 130 O GLU A 10 16.473 12.343 -2.359 1.00 51.54 O ATOM 131 CB GLU A 10 13.806 11.601 -2.666 1.00 44.11 C ATOM 132 CG GLU A 10 12.587 11.641 -3.589 1.00 11.12 C ATOM 133 CD GLU A 10 12.441 13.014 -4.246 1.00 13.34 C ATOM 134 OE1 GLU A 10 11.799 13.910 -3.675 1.00 21.23 O ATOM 135 OE2 GLU A 10 13.024 13.137 -5.390 1.00 34.34 O ATOM 0 H GLU A 10 14.354 9.132 -2.070 1.00 41.33 H new ATOM 0 HA GLU A 10 14.907 10.902 -4.351 1.00 63.25 H new ATOM 0 HB2 GLU A 10 13.519 11.194 -1.697 1.00 44.11 H new ATOM 0 HB3 GLU A 10 14.168 12.614 -2.492 1.00 44.11 H new ATOM 0 HG2 GLU A 10 12.684 10.875 -4.358 1.00 11.12 H new ATOM 0 HG3 GLU A 10 11.687 11.409 -3.019 1.00 11.12 H new ATOM 142 N LEU A 11 17.223 10.245 -2.749 1.00 3.12 N ATOM 143 CA LEU A 11 18.570 10.520 -2.276 1.00 32.32 C ATOM 144 C LEU A 11 19.581 9.993 -3.296 1.00 75.32 C ATOM 145 O LEU A 11 20.300 10.770 -3.921 1.00 10.00 O ATOM 146 CB LEU A 11 18.768 9.958 -0.867 1.00 43.34 C ATOM 147 CG LEU A 11 18.809 10.986 0.265 1.00 11.23 C ATOM 148 CD1 LEU A 11 17.839 10.606 1.386 1.00 2.24 C ATOM 149 CD2 LEU A 11 20.236 11.177 0.782 1.00 24.35 C ATOM 0 H LEU A 11 17.071 9.289 -3.071 1.00 3.12 H new ATOM 0 HA LEU A 11 18.732 11.594 -2.191 1.00 32.32 H new ATOM 0 HB2 LEU A 11 17.962 9.253 -0.662 1.00 43.34 H new ATOM 0 HB3 LEU A 11 19.699 9.392 -0.851 1.00 43.34 H new ATOM 0 HG LEU A 11 18.481 11.946 -0.134 1.00 11.23 H new ATOM 0 HD11 LEU A 11 17.888 11.353 2.178 1.00 2.24 H new ATOM 0 HD12 LEU A 11 16.824 10.563 0.990 1.00 2.24 H new ATOM 0 HD13 LEU A 11 18.113 9.631 1.789 1.00 2.24 H new ATOM 0 HD21 LEU A 11 20.236 11.913 1.586 1.00 24.35 H new ATOM 0 HD22 LEU A 11 20.617 10.228 1.159 1.00 24.35 H new ATOM 0 HD23 LEU A 11 20.873 11.527 -0.030 1.00 24.35 H new ATOM 161 N CYS A 12 19.603 8.675 -3.434 1.00 34.24 N ATOM 162 CA CYS A 12 20.513 8.034 -4.368 1.00 2.33 C ATOM 163 C CYS A 12 19.826 7.957 -5.732 1.00 2.31 C ATOM 164 O CYS A 12 20.405 8.344 -6.745 1.00 44.41 O ATOM 165 CB CYS A 12 20.955 6.656 -3.872 1.00 50.10 C ATOM 166 SG CYS A 12 19.586 5.506 -3.481 1.00 42.00 S ATOM 0 H CYS A 12 19.005 8.033 -2.914 1.00 34.24 H new ATOM 0 HA CYS A 12 21.425 8.625 -4.455 1.00 2.33 H new ATOM 0 HB2 CYS A 12 21.590 6.199 -4.631 1.00 50.10 H new ATOM 0 HB3 CYS A 12 21.568 6.786 -2.980 1.00 50.10 H new ATOM 0 HG CYS A 12 18.670 6.135 -2.807 1.00 42.00 H new ATOM 171 N GLY A 13 18.601 7.454 -5.714 1.00 32.04 N ATOM 172 CA GLY A 13 17.828 7.321 -6.937 1.00 43.13 C ATOM 173 C GLY A 13 17.569 5.849 -7.265 1.00 14.01 C ATOM 174 O GLY A 13 17.502 5.471 -8.434 1.00 55.42 O ATOM 0 H GLY A 13 18.124 7.133 -4.871 1.00 32.04 H new ATOM 0 HA2 GLY A 13 16.879 7.846 -6.830 1.00 43.13 H new ATOM 0 HA3 GLY A 13 18.362 7.793 -7.762 1.00 43.13 H new ATOM 178 N GLN A 14 17.431 5.057 -6.211 1.00 41.23 N ATOM 179 CA GLN A 14 17.180 3.636 -6.372 1.00 72.53 C ATOM 180 C GLN A 14 15.702 3.388 -6.682 1.00 33.22 C ATOM 181 O GLN A 14 14.830 3.745 -5.891 1.00 60.30 O ATOM 182 CB GLN A 14 17.616 2.857 -5.128 1.00 44.54 C ATOM 183 CG GLN A 14 17.258 1.376 -5.254 1.00 74.03 C ATOM 184 CD GLN A 14 18.198 0.510 -4.413 1.00 34.40 C ATOM 185 OE1 GLN A 14 18.877 -0.375 -4.906 1.00 12.41 O ATOM 186 NE2 GLN A 14 18.198 0.815 -3.118 1.00 62.51 N ATOM 0 H GLN A 14 17.488 5.373 -5.243 1.00 41.23 H new ATOM 0 HA GLN A 14 17.773 3.277 -7.213 1.00 72.53 H new ATOM 0 HB2 GLN A 14 18.691 2.964 -4.986 1.00 44.54 H new ATOM 0 HB3 GLN A 14 17.135 3.277 -4.245 1.00 44.54 H new ATOM 0 HG2 GLN A 14 16.228 1.219 -4.933 1.00 74.03 H new ATOM 0 HG3 GLN A 14 17.316 1.072 -6.299 1.00 74.03 H new ATOM 0 HE21 GLN A 14 17.604 1.569 -2.772 1.00 62.51 H new ATOM 0 HE22 GLN A 14 18.792 0.295 -2.472 1.00 62.51 H new ATOM 195 N VAL A 15 15.466 2.779 -7.835 1.00 22.33 N ATOM 196 CA VAL A 15 14.109 2.481 -8.259 1.00 31.41 C ATOM 197 C VAL A 15 13.878 0.970 -8.187 1.00 73.32 C ATOM 198 O VAL A 15 14.616 0.195 -8.795 1.00 0.45 O ATOM 199 CB VAL A 15 13.857 3.058 -9.654 1.00 23.01 C ATOM 200 CG1 VAL A 15 12.540 2.537 -10.233 1.00 44.12 C ATOM 201 CG2 VAL A 15 13.877 4.588 -9.625 1.00 23.33 C ATOM 0 H VAL A 15 16.192 2.484 -8.488 1.00 22.33 H new ATOM 0 HA VAL A 15 13.388 2.953 -7.592 1.00 31.41 H new ATOM 0 HB VAL A 15 14.664 2.724 -10.306 1.00 23.01 H new ATOM 0 HG11 VAL A 15 12.385 2.962 -11.225 1.00 44.12 H new ATOM 0 HG12 VAL A 15 12.579 1.450 -10.306 1.00 44.12 H new ATOM 0 HG13 VAL A 15 11.716 2.827 -9.581 1.00 44.12 H new ATOM 0 HG21 VAL A 15 13.695 4.973 -10.628 1.00 23.33 H new ATOM 0 HG22 VAL A 15 13.100 4.949 -8.951 1.00 23.33 H new ATOM 0 HG23 VAL A 15 14.850 4.933 -9.275 1.00 23.33 H new ATOM 211 N VAL A 16 12.850 0.595 -7.440 1.00 41.14 N ATOM 212 CA VAL A 16 12.512 -0.810 -7.282 1.00 11.43 C ATOM 213 C VAL A 16 10.999 -0.984 -7.419 1.00 74.35 C ATOM 214 O VAL A 16 10.228 -0.162 -6.926 1.00 73.50 O ATOM 215 CB VAL A 16 13.055 -1.330 -5.949 1.00 63.11 C ATOM 216 CG1 VAL A 16 14.474 -0.816 -5.696 1.00 52.42 C ATOM 217 CG2 VAL A 16 12.123 -0.960 -4.794 1.00 61.12 C ATOM 0 H VAL A 16 12.240 1.240 -6.937 1.00 41.14 H new ATOM 0 HA VAL A 16 12.980 -1.407 -8.065 1.00 11.43 H new ATOM 0 HB VAL A 16 13.099 -2.418 -6.008 1.00 63.11 H new ATOM 0 HG11 VAL A 16 14.836 -1.200 -4.742 1.00 52.42 H new ATOM 0 HG12 VAL A 16 15.132 -1.154 -6.497 1.00 52.42 H new ATOM 0 HG13 VAL A 16 14.467 0.274 -5.669 1.00 52.42 H new ATOM 0 HG21 VAL A 16 12.533 -1.342 -3.859 1.00 61.12 H new ATOM 0 HG22 VAL A 16 12.031 0.124 -4.734 1.00 61.12 H new ATOM 0 HG23 VAL A 16 11.140 -1.399 -4.965 1.00 61.12 H new ATOM 227 N LYS A 17 10.618 -2.060 -8.093 1.00 23.00 N ATOM 228 CA LYS A 17 9.211 -2.353 -8.302 1.00 64.34 C ATOM 229 C LYS A 17 8.759 -3.411 -7.293 1.00 32.21 C ATOM 230 O LYS A 17 9.298 -4.516 -7.264 1.00 20.40 O ATOM 231 CB LYS A 17 8.956 -2.745 -9.759 1.00 73.53 C ATOM 232 CG LYS A 17 7.542 -3.303 -9.938 1.00 24.54 C ATOM 233 CD LYS A 17 7.526 -4.823 -9.757 1.00 43.53 C ATOM 234 CE LYS A 17 6.152 -5.402 -10.099 1.00 54.44 C ATOM 235 NZ LYS A 17 6.092 -5.785 -11.528 1.00 0.13 N ATOM 0 H LYS A 17 11.260 -2.739 -8.501 1.00 23.00 H new ATOM 0 HA LYS A 17 8.607 -1.463 -8.124 1.00 64.34 H new ATOM 0 HB2 LYS A 17 9.092 -1.876 -10.402 1.00 73.53 H new ATOM 0 HB3 LYS A 17 9.687 -3.490 -10.072 1.00 73.53 H new ATOM 0 HG2 LYS A 17 6.870 -2.840 -9.215 1.00 24.54 H new ATOM 0 HG3 LYS A 17 7.169 -3.047 -10.930 1.00 24.54 H new ATOM 0 HD2 LYS A 17 8.285 -5.277 -10.395 1.00 43.53 H new ATOM 0 HD3 LYS A 17 7.784 -5.073 -8.728 1.00 43.53 H new ATOM 0 HE2 LYS A 17 5.952 -6.273 -9.474 1.00 54.44 H new ATOM 0 HE3 LYS A 17 5.377 -4.668 -9.880 1.00 54.44 H new ATOM 0 HZ1 LYS A 17 5.153 -6.176 -11.743 1.00 0.13 H new ATOM 0 HZ2 LYS A 17 6.262 -4.947 -12.120 1.00 0.13 H new ATOM 0 HZ3 LYS A 17 6.819 -6.502 -11.726 1.00 0.13 H new ATOM 248 N VAL A 18 7.775 -3.034 -6.490 1.00 72.30 N ATOM 249 CA VAL A 18 7.245 -3.936 -5.482 1.00 53.20 C ATOM 250 C VAL A 18 6.518 -5.094 -6.171 1.00 3.32 C ATOM 251 O VAL A 18 5.597 -4.874 -6.955 1.00 14.21 O ATOM 252 CB VAL A 18 6.352 -3.166 -4.508 1.00 2.44 C ATOM 253 CG1 VAL A 18 5.624 -4.120 -3.559 1.00 54.14 C ATOM 254 CG2 VAL A 18 7.160 -2.128 -3.727 1.00 23.33 C ATOM 0 H VAL A 18 7.331 -2.116 -6.517 1.00 72.30 H new ATOM 0 HA VAL A 18 8.054 -4.365 -4.891 1.00 53.20 H new ATOM 0 HB VAL A 18 5.600 -2.636 -5.092 1.00 2.44 H new ATOM 0 HG11 VAL A 18 4.996 -3.546 -2.877 1.00 54.14 H new ATOM 0 HG12 VAL A 18 5.002 -4.804 -4.137 1.00 54.14 H new ATOM 0 HG13 VAL A 18 6.355 -4.691 -2.986 1.00 54.14 H new ATOM 0 HG21 VAL A 18 6.501 -1.595 -3.042 1.00 23.33 H new ATOM 0 HG22 VAL A 18 7.945 -2.629 -3.160 1.00 23.33 H new ATOM 0 HG23 VAL A 18 7.611 -1.420 -4.422 1.00 23.33 H new ATOM 264 N LEU A 19 6.961 -6.301 -5.852 1.00 64.23 N ATOM 265 CA LEU A 19 6.365 -7.493 -6.431 1.00 31.14 C ATOM 266 C LEU A 19 5.271 -8.015 -5.497 1.00 52.24 C ATOM 267 O LEU A 19 4.220 -8.463 -5.956 1.00 1.31 O ATOM 268 CB LEU A 19 7.443 -8.529 -6.754 1.00 43.11 C ATOM 269 CG LEU A 19 8.274 -9.026 -5.569 1.00 13.14 C ATOM 270 CD1 LEU A 19 8.223 -10.551 -5.466 1.00 3.24 C ATOM 271 CD2 LEU A 19 9.709 -8.503 -5.647 1.00 45.14 C ATOM 0 H LEU A 19 7.725 -6.479 -5.200 1.00 64.23 H new ATOM 0 HA LEU A 19 5.888 -7.257 -7.382 1.00 31.14 H new ATOM 0 HB2 LEU A 19 6.964 -9.389 -7.222 1.00 43.11 H new ATOM 0 HB3 LEU A 19 8.120 -8.101 -7.493 1.00 43.11 H new ATOM 0 HG LEU A 19 7.837 -8.627 -4.654 1.00 13.14 H new ATOM 0 HD11 LEU A 19 8.822 -10.878 -4.616 1.00 3.24 H new ATOM 0 HD12 LEU A 19 7.191 -10.872 -5.328 1.00 3.24 H new ATOM 0 HD13 LEU A 19 8.621 -10.991 -6.381 1.00 3.24 H new ATOM 0 HD21 LEU A 19 10.277 -8.871 -4.793 1.00 45.14 H new ATOM 0 HD22 LEU A 19 10.174 -8.851 -6.569 1.00 45.14 H new ATOM 0 HD23 LEU A 19 9.700 -7.413 -5.634 1.00 45.14 H new ATOM 283 N GLU A 20 5.555 -7.941 -4.206 1.00 0.53 N ATOM 284 CA GLU A 20 4.608 -8.401 -3.203 1.00 43.54 C ATOM 285 C GLU A 20 4.645 -7.485 -1.979 1.00 4.44 C ATOM 286 O GLU A 20 5.615 -7.494 -1.221 1.00 43.14 O ATOM 287 CB GLU A 20 4.887 -9.853 -2.811 1.00 52.34 C ATOM 288 CG GLU A 20 6.062 -9.941 -1.835 1.00 40.05 C ATOM 289 CD GLU A 20 6.623 -11.363 -1.781 1.00 23.12 C ATOM 290 OE1 GLU A 20 7.443 -11.739 -2.632 1.00 11.12 O ATOM 291 OE2 GLU A 20 6.180 -12.088 -0.810 1.00 63.41 O ATOM 0 H GLU A 20 6.427 -7.569 -3.830 1.00 0.53 H new ATOM 0 HA GLU A 20 3.606 -8.361 -3.631 1.00 43.54 H new ATOM 0 HB2 GLU A 20 3.997 -10.288 -2.355 1.00 52.34 H new ATOM 0 HB3 GLU A 20 5.106 -10.439 -3.704 1.00 52.34 H new ATOM 0 HG2 GLU A 20 6.846 -9.248 -2.140 1.00 40.05 H new ATOM 0 HG3 GLU A 20 5.737 -9.636 -0.840 1.00 40.05 H new ATOM 298 N GLU A 21 3.578 -6.715 -1.822 1.00 2.24 N ATOM 299 CA GLU A 21 3.476 -5.796 -0.702 1.00 4.52 C ATOM 300 C GLU A 21 3.611 -6.553 0.621 1.00 43.23 C ATOM 301 O GLU A 21 3.431 -7.769 0.665 1.00 53.21 O ATOM 302 CB GLU A 21 2.164 -5.011 -0.753 1.00 74.03 C ATOM 303 CG GLU A 21 1.799 -4.461 0.627 1.00 2.11 C ATOM 304 CD GLU A 21 0.466 -3.712 0.584 1.00 20.42 C ATOM 305 OE1 GLU A 21 -0.469 -4.150 -0.101 1.00 35.32 O ATOM 306 OE2 GLU A 21 0.421 -2.637 1.296 1.00 30.21 O ATOM 0 H GLU A 21 2.776 -6.709 -2.453 1.00 2.24 H new ATOM 0 HA GLU A 21 4.293 -5.078 -0.772 1.00 4.52 H new ATOM 0 HB2 GLU A 21 2.255 -4.189 -1.463 1.00 74.03 H new ATOM 0 HB3 GLU A 21 1.364 -5.657 -1.114 1.00 74.03 H new ATOM 0 HG2 GLU A 21 1.737 -5.280 1.344 1.00 2.11 H new ATOM 0 HG3 GLU A 21 2.585 -3.791 0.975 1.00 2.11 H new ATOM 313 N GLY A 22 3.929 -5.802 1.666 1.00 23.40 N ATOM 314 CA GLY A 22 4.090 -6.388 2.986 1.00 31.13 C ATOM 315 C GLY A 22 3.417 -5.524 4.054 1.00 15.34 C ATOM 316 O GLY A 22 2.194 -5.383 4.065 1.00 42.23 O ATOM 0 H GLY A 22 4.079 -4.794 1.625 1.00 23.40 H new ATOM 0 HA2 GLY A 22 3.659 -7.389 2.998 1.00 31.13 H new ATOM 0 HA3 GLY A 22 5.151 -6.494 3.214 1.00 31.13 H new ATOM 320 N GLY A 23 4.244 -4.969 4.928 1.00 33.43 N ATOM 321 CA GLY A 23 3.744 -4.123 5.999 1.00 50.10 C ATOM 322 C GLY A 23 4.857 -3.239 6.565 1.00 32.14 C ATOM 323 O GLY A 23 5.050 -3.179 7.779 1.00 51.41 O ATOM 0 H GLY A 23 5.257 -5.089 4.916 1.00 33.43 H new ATOM 0 HA2 GLY A 23 2.933 -3.498 5.625 1.00 50.10 H new ATOM 0 HA3 GLY A 23 3.328 -4.743 6.793 1.00 50.10 H new ATOM 327 N GLY A 24 5.561 -2.577 5.660 1.00 72.14 N ATOM 328 CA GLY A 24 6.650 -1.699 6.054 1.00 31.20 C ATOM 329 C GLY A 24 6.998 -0.719 4.931 1.00 71.23 C ATOM 330 O GLY A 24 6.309 -0.665 3.913 1.00 35.54 O ATOM 0 H GLY A 24 5.399 -2.631 4.654 1.00 72.14 H new ATOM 0 HA2 GLY A 24 6.370 -1.146 6.950 1.00 31.20 H new ATOM 0 HA3 GLY A 24 7.528 -2.294 6.308 1.00 31.20 H new ATOM 334 N THR A 25 8.066 0.032 5.155 1.00 63.45 N ATOM 335 CA THR A 25 8.513 1.007 4.176 1.00 44.55 C ATOM 336 C THR A 25 9.980 0.764 3.811 1.00 10.43 C ATOM 337 O THR A 25 10.731 0.193 4.600 1.00 44.21 O ATOM 338 CB THR A 25 8.252 2.404 4.744 1.00 33.43 C ATOM 339 OG1 THR A 25 6.842 2.569 4.621 1.00 51.42 O ATOM 340 CG2 THR A 25 8.835 3.512 3.867 1.00 43.14 C ATOM 0 H THR A 25 8.635 -0.015 6.000 1.00 63.45 H new ATOM 0 HA THR A 25 7.958 0.911 3.243 1.00 44.55 H new ATOM 0 HB THR A 25 8.677 2.474 5.745 1.00 33.43 H new ATOM 0 HG1 THR A 25 6.584 3.449 4.968 1.00 51.42 H new ATOM 0 HG21 THR A 25 8.621 4.482 4.316 1.00 43.14 H new ATOM 0 HG22 THR A 25 9.914 3.380 3.784 1.00 43.14 H new ATOM 0 HG23 THR A 25 8.386 3.465 2.875 1.00 43.14 H new ATOM 348 N LEU A 26 10.342 1.210 2.618 1.00 14.30 N ATOM 349 CA LEU A 26 11.705 1.049 2.141 1.00 74.04 C ATOM 350 C LEU A 26 12.498 2.325 2.431 1.00 53.14 C ATOM 351 O LEU A 26 12.729 3.134 1.533 1.00 24.41 O ATOM 352 CB LEU A 26 11.711 0.643 0.665 1.00 2.14 C ATOM 353 CG LEU A 26 10.620 -0.340 0.235 1.00 20.13 C ATOM 354 CD1 LEU A 26 10.353 -0.239 -1.267 1.00 52.32 C ATOM 355 CD2 LEU A 26 10.969 -1.767 0.661 1.00 44.03 C ATOM 0 H LEU A 26 9.715 1.683 1.967 1.00 14.30 H new ATOM 0 HA LEU A 26 12.201 0.238 2.674 1.00 74.04 H new ATOM 0 HB2 LEU A 26 11.618 1.545 0.060 1.00 2.14 H new ATOM 0 HB3 LEU A 26 12.681 0.202 0.434 1.00 2.14 H new ATOM 0 HG LEU A 26 9.696 -0.069 0.745 1.00 20.13 H new ATOM 0 HD11 LEU A 26 9.574 -0.948 -1.546 1.00 52.32 H new ATOM 0 HD12 LEU A 26 10.028 0.772 -1.512 1.00 52.32 H new ATOM 0 HD13 LEU A 26 11.267 -0.469 -1.815 1.00 52.32 H new ATOM 0 HD21 LEU A 26 10.177 -2.445 0.343 1.00 44.03 H new ATOM 0 HD22 LEU A 26 11.910 -2.065 0.198 1.00 44.03 H new ATOM 0 HD23 LEU A 26 11.069 -1.809 1.746 1.00 44.03 H new ATOM 367 N VAL A 27 12.890 2.466 3.688 1.00 42.11 N ATOM 368 CA VAL A 27 13.652 3.630 4.108 1.00 72.02 C ATOM 369 C VAL A 27 15.083 3.516 3.580 1.00 51.12 C ATOM 370 O VAL A 27 15.877 2.729 4.093 1.00 72.12 O ATOM 371 CB VAL A 27 13.586 3.778 5.629 1.00 22.32 C ATOM 372 CG1 VAL A 27 14.491 4.915 6.109 1.00 74.13 C ATOM 373 CG2 VAL A 27 12.145 3.988 6.099 1.00 52.03 C ATOM 0 H VAL A 27 12.694 1.794 4.430 1.00 42.11 H new ATOM 0 HA VAL A 27 13.222 4.539 3.688 1.00 72.02 H new ATOM 0 HB VAL A 27 13.950 2.851 6.071 1.00 22.32 H new ATOM 0 HG11 VAL A 27 14.426 4.999 7.194 1.00 74.13 H new ATOM 0 HG12 VAL A 27 15.522 4.705 5.823 1.00 74.13 H new ATOM 0 HG13 VAL A 27 14.171 5.852 5.653 1.00 74.13 H new ATOM 0 HG21 VAL A 27 12.127 4.090 7.184 1.00 52.03 H new ATOM 0 HG22 VAL A 27 11.742 4.892 5.643 1.00 52.03 H new ATOM 0 HG23 VAL A 27 11.538 3.132 5.805 1.00 52.03 H new ATOM 383 N CYS A 28 15.369 4.313 2.560 1.00 34.10 N ATOM 384 CA CYS A 28 16.690 4.311 1.956 1.00 22.25 C ATOM 385 C CYS A 28 17.307 5.698 2.145 1.00 13.13 C ATOM 386 O CYS A 28 16.627 6.711 1.986 1.00 74.14 O ATOM 387 CB CYS A 28 16.638 3.906 0.482 1.00 62.23 C ATOM 388 SG CYS A 28 18.259 3.482 -0.256 1.00 12.42 S ATOM 0 H CYS A 28 14.708 4.964 2.137 1.00 34.10 H new ATOM 0 HA CYS A 28 17.316 3.566 2.448 1.00 22.25 H new ATOM 0 HB2 CYS A 28 15.972 3.049 0.379 1.00 62.23 H new ATOM 0 HB3 CYS A 28 16.197 4.723 -0.089 1.00 62.23 H new ATOM 0 HG CYS A 28 18.944 4.569 -0.452 1.00 12.42 H new ATOM 393 N CYS A 29 18.588 5.700 2.483 1.00 4.10 N ATOM 394 CA CYS A 29 19.304 6.947 2.696 1.00 63.25 C ATOM 395 C CYS A 29 18.632 7.696 3.848 1.00 51.11 C ATOM 396 O CYS A 29 18.680 8.923 3.906 1.00 51.44 O ATOM 397 CB CYS A 29 19.361 7.791 1.421 1.00 53.24 C ATOM 398 SG CYS A 29 20.472 7.143 0.120 1.00 55.34 S ATOM 0 H CYS A 29 19.149 4.858 2.615 1.00 4.10 H new ATOM 0 HA CYS A 29 20.340 6.735 2.959 1.00 63.25 H new ATOM 0 HB2 CYS A 29 18.354 7.873 1.011 1.00 53.24 H new ATOM 0 HB3 CYS A 29 19.682 8.799 1.684 1.00 53.24 H new ATOM 0 HG CYS A 29 19.922 7.315 -1.045 1.00 55.34 H new ATOM 403 N GLY A 30 18.021 6.926 4.736 1.00 72.02 N ATOM 404 CA GLY A 30 17.340 7.502 5.884 1.00 65.22 C ATOM 405 C GLY A 30 16.098 8.282 5.448 1.00 1.45 C ATOM 406 O GLY A 30 15.692 9.232 6.117 1.00 25.50 O ATOM 0 H GLY A 30 17.983 5.908 4.684 1.00 72.02 H new ATOM 0 HA2 GLY A 30 17.053 6.710 6.576 1.00 65.22 H new ATOM 0 HA3 GLY A 30 18.020 8.164 6.421 1.00 65.22 H new ATOM 410 N GLU A 31 15.530 7.854 4.332 1.00 62.13 N ATOM 411 CA GLU A 31 14.343 8.501 3.800 1.00 44.24 C ATOM 412 C GLU A 31 13.405 7.463 3.179 1.00 22.04 C ATOM 413 O GLU A 31 13.817 6.684 2.321 1.00 21.31 O ATOM 414 CB GLU A 31 14.716 9.580 2.782 1.00 2.33 C ATOM 415 CG GLU A 31 13.478 10.352 2.321 1.00 12.03 C ATOM 416 CD GLU A 31 13.648 10.858 0.887 1.00 31.42 C ATOM 417 OE1 GLU A 31 14.509 10.354 0.151 1.00 2.42 O ATOM 418 OE2 GLU A 31 12.846 11.808 0.546 1.00 5.32 O ATOM 0 H GLU A 31 15.870 7.066 3.780 1.00 62.13 H new ATOM 0 HA GLU A 31 13.820 8.989 4.623 1.00 44.24 H new ATOM 0 HB2 GLU A 31 15.435 10.270 3.225 1.00 2.33 H new ATOM 0 HB3 GLU A 31 15.203 9.120 1.922 1.00 2.33 H new ATOM 0 HG2 GLU A 31 12.601 9.708 2.381 1.00 12.03 H new ATOM 0 HG3 GLU A 31 13.301 11.195 2.989 1.00 12.03 H new ATOM 425 N ASP A 32 12.162 7.486 3.637 1.00 11.41 N ATOM 426 CA ASP A 32 11.163 6.558 3.138 1.00 22.41 C ATOM 427 C ASP A 32 10.987 6.765 1.633 1.00 41.33 C ATOM 428 O ASP A 32 10.458 7.787 1.201 1.00 13.43 O ATOM 429 CB ASP A 32 9.809 6.792 3.809 1.00 13.44 C ATOM 430 CG ASP A 32 9.449 8.260 4.046 1.00 4.33 C ATOM 431 OD1 ASP A 32 8.983 8.880 3.016 1.00 2.21 O ATOM 432 OD2 ASP A 32 9.608 8.785 5.159 1.00 65.31 O ATOM 0 H ASP A 32 11.824 8.134 4.349 1.00 11.41 H new ATOM 0 HA ASP A 32 11.504 5.546 3.358 1.00 22.41 H new ATOM 0 HB2 ASP A 32 9.032 6.338 3.194 1.00 13.44 H new ATOM 0 HB3 ASP A 32 9.801 6.272 4.767 1.00 13.44 H new ATOM 437 N MET A 33 11.440 5.778 0.874 1.00 24.42 N ATOM 438 CA MET A 33 11.340 5.839 -0.574 1.00 14.41 C ATOM 439 C MET A 33 9.962 6.343 -1.006 1.00 75.42 C ATOM 440 O MET A 33 8.961 6.067 -0.347 1.00 72.32 O ATOM 441 CB MET A 33 11.584 4.448 -1.163 1.00 12.24 C ATOM 442 CG MET A 33 12.329 4.539 -2.496 1.00 14.31 C ATOM 443 SD MET A 33 13.828 3.574 -2.425 1.00 61.01 S ATOM 444 CE MET A 33 13.235 2.031 -3.097 1.00 75.31 C ATOM 0 H MET A 33 11.878 4.931 1.235 1.00 24.42 H new ATOM 0 HA MET A 33 12.093 6.535 -0.943 1.00 14.41 H new ATOM 0 HB2 MET A 33 12.162 3.848 -0.460 1.00 12.24 H new ATOM 0 HB3 MET A 33 10.631 3.939 -1.309 1.00 12.24 H new ATOM 0 HG2 MET A 33 11.692 4.178 -3.303 1.00 14.31 H new ATOM 0 HG3 MET A 33 12.567 5.579 -2.719 1.00 14.31 H new ATOM 0 HE1 MET A 33 14.083 1.404 -3.373 1.00 75.31 H new ATOM 0 HE2 MET A 33 12.632 1.516 -2.349 1.00 75.31 H new ATOM 0 HE3 MET A 33 12.627 2.228 -3.980 1.00 75.31 H new ATOM 454 N VAL A 34 9.953 7.071 -2.113 1.00 4.23 N ATOM 455 CA VAL A 34 8.715 7.616 -2.641 1.00 14.10 C ATOM 456 C VAL A 34 8.135 6.646 -3.673 1.00 43.03 C ATOM 457 O VAL A 34 8.852 5.800 -4.205 1.00 20.23 O ATOM 458 CB VAL A 34 8.956 9.016 -3.207 1.00 45.54 C ATOM 459 CG1 VAL A 34 9.997 9.771 -2.376 1.00 73.33 C ATOM 460 CG2 VAL A 34 9.375 8.949 -4.677 1.00 60.24 C ATOM 0 H VAL A 34 10.785 7.296 -2.659 1.00 4.23 H new ATOM 0 HA VAL A 34 7.978 7.725 -1.846 1.00 14.10 H new ATOM 0 HB VAL A 34 8.017 9.566 -3.150 1.00 45.54 H new ATOM 0 HG11 VAL A 34 10.150 10.764 -2.799 1.00 73.33 H new ATOM 0 HG12 VAL A 34 9.644 9.865 -1.349 1.00 73.33 H new ATOM 0 HG13 VAL A 34 10.939 9.222 -2.387 1.00 73.33 H new ATOM 0 HG21 VAL A 34 9.540 9.958 -5.055 1.00 60.24 H new ATOM 0 HG22 VAL A 34 10.296 8.373 -4.767 1.00 60.24 H new ATOM 0 HG23 VAL A 34 8.588 8.468 -5.258 1.00 60.24 H new ATOM 470 N LYS A 35 6.844 6.802 -3.927 1.00 0.52 N ATOM 471 CA LYS A 35 6.161 5.951 -4.885 1.00 62.43 C ATOM 472 C LYS A 35 6.168 6.628 -6.257 1.00 74.42 C ATOM 473 O LYS A 35 6.268 7.851 -6.350 1.00 32.33 O ATOM 474 CB LYS A 35 4.761 5.594 -4.382 1.00 53.24 C ATOM 475 CG LYS A 35 4.433 4.127 -4.668 1.00 61.44 C ATOM 476 CD LYS A 35 4.151 3.365 -3.371 1.00 41.51 C ATOM 477 CE LYS A 35 2.652 3.332 -3.071 1.00 30.54 C ATOM 478 NZ LYS A 35 2.338 2.238 -2.123 1.00 74.32 N ATOM 0 H LYS A 35 6.253 7.506 -3.485 1.00 0.52 H new ATOM 0 HA LYS A 35 6.686 5.002 -4.995 1.00 62.43 H new ATOM 0 HB2 LYS A 35 4.697 5.782 -3.310 1.00 53.24 H new ATOM 0 HB3 LYS A 35 4.023 6.236 -4.863 1.00 53.24 H new ATOM 0 HG2 LYS A 35 3.566 4.066 -5.326 1.00 61.44 H new ATOM 0 HG3 LYS A 35 5.266 3.660 -5.194 1.00 61.44 H new ATOM 0 HD2 LYS A 35 4.532 2.347 -3.453 1.00 41.51 H new ATOM 0 HD3 LYS A 35 4.681 3.838 -2.544 1.00 41.51 H new ATOM 0 HE2 LYS A 35 2.338 4.287 -2.650 1.00 30.54 H new ATOM 0 HE3 LYS A 35 2.093 3.192 -3.996 1.00 30.54 H new ATOM 0 HZ1 LYS A 35 1.555 2.529 -1.504 1.00 74.32 H new ATOM 0 HZ2 LYS A 35 2.062 1.387 -2.654 1.00 74.32 H new ATOM 0 HZ3 LYS A 35 3.177 2.028 -1.545 1.00 74.32 H new ATOM 491 N GLN A 36 6.061 5.803 -7.289 1.00 40.34 N ATOM 492 CA GLN A 36 6.054 6.307 -8.652 1.00 41.12 C ATOM 493 C GLN A 36 4.764 5.894 -9.363 1.00 64.12 C ATOM 494 O GLN A 36 4.108 4.935 -8.960 1.00 72.50 O ATOM 495 CB GLN A 36 7.284 5.822 -9.422 1.00 1.22 C ATOM 496 CG GLN A 36 8.572 6.169 -8.672 1.00 15.20 C ATOM 497 CD GLN A 36 8.907 7.655 -8.816 1.00 45.33 C ATOM 498 OE1 GLN A 36 9.579 8.079 -9.742 1.00 3.01 O ATOM 499 NE2 GLN A 36 8.404 8.419 -7.852 1.00 4.02 N ATOM 0 H GLN A 36 5.979 4.790 -7.208 1.00 40.34 H new ATOM 0 HA GLN A 36 6.094 7.396 -8.617 1.00 41.12 H new ATOM 0 HB2 GLN A 36 7.224 4.744 -9.569 1.00 1.22 H new ATOM 0 HB3 GLN A 36 7.301 6.278 -10.412 1.00 1.22 H new ATOM 0 HG2 GLN A 36 8.462 5.918 -7.617 1.00 15.20 H new ATOM 0 HG3 GLN A 36 9.395 5.568 -9.058 1.00 15.20 H new ATOM 0 HE21 GLN A 36 7.850 7.999 -7.106 1.00 4.02 H new ATOM 0 HE22 GLN A 36 8.572 9.425 -7.858 1.00 4.02 H new ATOM 509 N ALA B 1 22.525 -1.747 -4.628 1.00 40.04 N ATOM 510 CA ALA B 1 22.371 -3.085 -5.172 1.00 75.53 C ATOM 511 C ALA B 1 22.559 -3.038 -6.690 1.00 44.01 C ATOM 512 O ALA B 1 22.714 -1.964 -7.267 1.00 4.02 O ATOM 513 CB ALA B 1 21.004 -3.645 -4.772 1.00 4.32 C ATOM 0 H1 ALA B 1 23.193 -1.771 -3.831 1.00 40.04 H new ATOM 0 H2 ALA B 1 22.890 -1.112 -5.366 1.00 40.04 H new ATOM 0 H3 ALA B 1 21.603 -1.399 -4.297 1.00 40.04 H new ATOM 0 HA ALA B 1 23.129 -3.754 -4.765 1.00 75.53 H new ATOM 0 HB1 ALA B 1 20.888 -4.649 -5.180 1.00 4.32 H new ATOM 0 HB2 ALA B 1 20.931 -3.685 -3.685 1.00 4.32 H new ATOM 0 HB3 ALA B 1 20.218 -3.001 -5.165 1.00 4.32 H new ATOM 519 N ASN B 2 22.541 -4.219 -7.293 1.00 11.22 N ATOM 520 CA ASN B 2 22.707 -4.326 -8.732 1.00 45.00 C ATOM 521 C ASN B 2 21.371 -4.707 -9.370 1.00 34.22 C ATOM 522 O ASN B 2 20.609 -5.489 -8.803 1.00 33.34 O ATOM 523 CB ASN B 2 23.727 -5.409 -9.089 1.00 70.42 C ATOM 524 CG ASN B 2 25.028 -4.790 -9.607 1.00 34.03 C ATOM 525 OD1 ASN B 2 25.032 -3.813 -10.338 1.00 61.53 O ATOM 526 ND2 ASN B 2 26.127 -5.411 -9.187 1.00 55.25 N ATOM 0 H ASN B 2 22.414 -5.109 -6.811 1.00 11.22 H new ATOM 0 HA ASN B 2 23.058 -3.363 -9.103 1.00 45.00 H new ATOM 0 HB2 ASN B 2 23.936 -6.020 -8.211 1.00 70.42 H new ATOM 0 HB3 ASN B 2 23.309 -6.072 -9.847 1.00 70.42 H new ATOM 0 HD21 ASN B 2 27.045 -5.074 -9.476 1.00 55.25 H new ATOM 0 HD22 ASN B 2 26.051 -6.224 -8.576 1.00 55.25 H new ATOM 533 N GLU B 3 21.125 -4.136 -10.540 1.00 71.40 N ATOM 534 CA GLU B 3 19.893 -4.407 -11.260 1.00 54.52 C ATOM 535 C GLU B 3 19.625 -5.913 -11.309 1.00 50.42 C ATOM 536 O GLU B 3 20.547 -6.715 -11.169 1.00 52.30 O ATOM 537 CB GLU B 3 19.940 -3.813 -12.669 1.00 55.22 C ATOM 538 CG GLU B 3 20.091 -2.291 -12.619 1.00 2.32 C ATOM 539 CD GLU B 3 20.426 -1.727 -14.001 1.00 43.43 C ATOM 540 OE1 GLU B 3 20.870 -2.474 -14.885 1.00 5.13 O ATOM 541 OE2 GLU B 3 20.210 -0.463 -14.141 1.00 51.21 O ATOM 0 H GLU B 3 21.758 -3.487 -11.007 1.00 71.40 H new ATOM 0 HA GLU B 3 19.071 -3.929 -10.726 1.00 54.52 H new ATOM 0 HB2 GLU B 3 20.773 -4.246 -13.222 1.00 55.22 H new ATOM 0 HB3 GLU B 3 19.029 -4.074 -13.208 1.00 55.22 H new ATOM 0 HG2 GLU B 3 19.167 -1.842 -12.253 1.00 2.32 H new ATOM 0 HG3 GLU B 3 20.877 -2.023 -11.913 1.00 2.32 H new ATOM 548 N GLY B 4 18.360 -6.250 -11.507 1.00 13.01 N ATOM 549 CA GLY B 4 17.959 -7.645 -11.576 1.00 31.44 C ATOM 550 C GLY B 4 18.155 -8.339 -10.225 1.00 51.13 C ATOM 551 O GLY B 4 18.543 -9.505 -10.173 1.00 11.13 O ATOM 0 H GLY B 4 17.599 -5.581 -11.622 1.00 13.01 H new ATOM 0 HA2 GLY B 4 16.913 -7.712 -11.875 1.00 31.44 H new ATOM 0 HA3 GLY B 4 18.543 -8.158 -12.340 1.00 31.44 H new ATOM 555 N ASP B 5 17.879 -7.592 -9.167 1.00 15.42 N ATOM 556 CA ASP B 5 18.019 -8.120 -7.821 1.00 22.14 C ATOM 557 C ASP B 5 16.657 -8.103 -7.125 1.00 55.30 C ATOM 558 O ASP B 5 15.717 -7.474 -7.609 1.00 55.42 O ATOM 559 CB ASP B 5 18.983 -7.267 -6.992 1.00 60.44 C ATOM 560 CG ASP B 5 20.423 -7.780 -6.947 1.00 61.42 C ATOM 561 OD1 ASP B 5 21.058 -7.725 -8.069 1.00 30.04 O ATOM 562 OD2 ASP B 5 20.915 -8.213 -5.893 1.00 14.43 O ATOM 0 H ASP B 5 17.559 -6.625 -9.214 1.00 15.42 H new ATOM 0 HA ASP B 5 18.408 -9.135 -7.897 1.00 22.14 H new ATOM 0 HB2 ASP B 5 18.986 -6.254 -7.394 1.00 60.44 H new ATOM 0 HB3 ASP B 5 18.604 -7.204 -5.972 1.00 60.44 H new ATOM 567 N VAL B 6 16.592 -8.801 -6.001 1.00 62.34 N ATOM 568 CA VAL B 6 15.360 -8.874 -5.234 1.00 51.31 C ATOM 569 C VAL B 6 15.675 -8.672 -3.750 1.00 71.25 C ATOM 570 O VAL B 6 16.686 -9.169 -3.254 1.00 15.32 O ATOM 571 CB VAL B 6 14.644 -10.196 -5.520 1.00 32.11 C ATOM 572 CG1 VAL B 6 13.650 -10.532 -4.405 1.00 42.24 C ATOM 573 CG2 VAL B 6 13.948 -10.159 -6.882 1.00 25.32 C ATOM 0 H VAL B 6 17.373 -9.322 -5.603 1.00 62.34 H new ATOM 0 HA VAL B 6 14.676 -8.079 -5.531 1.00 51.31 H new ATOM 0 HB VAL B 6 15.395 -10.985 -5.549 1.00 32.11 H new ATOM 0 HG11 VAL B 6 13.154 -11.476 -4.632 1.00 42.24 H new ATOM 0 HG12 VAL B 6 14.182 -10.620 -3.458 1.00 42.24 H new ATOM 0 HG13 VAL B 6 12.905 -9.740 -4.331 1.00 42.24 H new ATOM 0 HG21 VAL B 6 13.447 -11.110 -7.061 1.00 25.32 H new ATOM 0 HG22 VAL B 6 13.213 -9.354 -6.893 1.00 25.32 H new ATOM 0 HG23 VAL B 6 14.687 -9.986 -7.664 1.00 25.32 H new ATOM 583 N TYR B 7 14.791 -7.944 -3.085 1.00 31.30 N ATOM 584 CA TYR B 7 14.962 -7.671 -1.668 1.00 60.12 C ATOM 585 C TYR B 7 13.709 -8.059 -0.880 1.00 23.11 C ATOM 586 O TYR B 7 12.616 -7.575 -1.167 1.00 62.14 O ATOM 587 CB TYR B 7 15.176 -6.160 -1.552 1.00 74.50 C ATOM 588 CG TYR B 7 16.643 -5.733 -1.626 1.00 43.33 C ATOM 589 CD1 TYR B 7 17.449 -5.836 -0.511 1.00 3.24 C ATOM 590 CD2 TYR B 7 17.160 -5.242 -2.808 1.00 53.31 C ATOM 591 CE1 TYR B 7 18.830 -5.433 -0.580 1.00 62.35 C ATOM 592 CE2 TYR B 7 18.541 -4.839 -2.877 1.00 41.23 C ATOM 593 CZ TYR B 7 19.307 -4.954 -1.760 1.00 61.24 C ATOM 594 OH TYR B 7 20.612 -4.574 -1.825 1.00 52.14 O ATOM 0 H TYR B 7 13.954 -7.535 -3.501 1.00 31.30 H new ATOM 0 HA TYR B 7 15.797 -8.243 -1.265 1.00 60.12 H new ATOM 0 HB2 TYR B 7 14.623 -5.663 -2.349 1.00 74.50 H new ATOM 0 HB3 TYR B 7 14.755 -5.815 -0.608 1.00 74.50 H new ATOM 0 HD1 TYR B 7 17.044 -6.219 0.414 1.00 3.24 H new ATOM 0 HD2 TYR B 7 16.529 -5.160 -3.681 1.00 53.31 H new ATOM 0 HE1 TYR B 7 19.472 -5.509 0.285 1.00 62.35 H new ATOM 0 HE2 TYR B 7 18.959 -4.454 -3.796 1.00 41.23 H new ATOM 0 HH TYR B 7 21.140 -5.287 -2.242 1.00 52.14 H new ATOM 604 N LYS B 8 13.911 -8.928 0.100 1.00 51.11 N ATOM 605 CA LYS B 8 12.812 -9.385 0.932 1.00 74.52 C ATOM 606 C LYS B 8 13.064 -8.964 2.380 1.00 35.33 C ATOM 607 O LYS B 8 14.167 -9.132 2.897 1.00 31.32 O ATOM 608 CB LYS B 8 12.598 -10.891 0.757 1.00 1.35 C ATOM 609 CG LYS B 8 11.936 -11.498 1.996 1.00 25.33 C ATOM 610 CD LYS B 8 10.487 -11.891 1.707 1.00 41.33 C ATOM 611 CE LYS B 8 9.976 -12.902 2.736 1.00 23.10 C ATOM 612 NZ LYS B 8 10.342 -14.279 2.336 1.00 52.24 N ATOM 0 H LYS B 8 14.819 -9.327 0.336 1.00 51.11 H new ATOM 0 HA LYS B 8 11.879 -8.915 0.622 1.00 74.52 H new ATOM 0 HB2 LYS B 8 11.976 -11.074 -0.119 1.00 1.35 H new ATOM 0 HB3 LYS B 8 13.555 -11.379 0.576 1.00 1.35 H new ATOM 0 HG2 LYS B 8 12.497 -12.375 2.319 1.00 25.33 H new ATOM 0 HG3 LYS B 8 11.965 -10.781 2.816 1.00 25.33 H new ATOM 0 HD2 LYS B 8 9.856 -11.002 1.721 1.00 41.33 H new ATOM 0 HD3 LYS B 8 10.415 -12.317 0.706 1.00 41.33 H new ATOM 0 HE2 LYS B 8 10.398 -12.677 3.716 1.00 23.10 H new ATOM 0 HE3 LYS B 8 8.893 -12.820 2.829 1.00 23.10 H new ATOM 0 HZ1 LYS B 8 9.988 -14.952 3.045 1.00 52.24 H new ATOM 0 HZ2 LYS B 8 9.919 -14.496 1.411 1.00 52.24 H new ATOM 0 HZ3 LYS B 8 11.377 -14.358 2.270 1.00 52.24 H new ATOM 625 N CYS B 9 12.021 -8.423 2.996 1.00 44.14 N ATOM 626 CA CYS B 9 12.116 -7.976 4.375 1.00 45.12 C ATOM 627 C CYS B 9 12.045 -9.205 5.284 1.00 13.54 C ATOM 628 O CYS B 9 11.426 -10.207 4.931 1.00 55.31 O ATOM 629 CB CYS B 9 11.032 -6.951 4.713 1.00 60.03 C ATOM 630 SG CYS B 9 11.125 -6.265 6.409 1.00 24.32 S ATOM 0 H CYS B 9 11.107 -8.285 2.565 1.00 44.14 H new ATOM 0 HA CYS B 9 13.066 -7.465 4.531 1.00 45.12 H new ATOM 0 HB2 CYS B 9 11.094 -6.129 4.000 1.00 60.03 H new ATOM 0 HB3 CYS B 9 10.056 -7.417 4.578 1.00 60.03 H new ATOM 0 HG CYS B 9 12.002 -5.306 6.442 1.00 24.32 H new ATOM 635 N GLU B 10 12.686 -9.086 6.438 1.00 51.54 N ATOM 636 CA GLU B 10 12.702 -10.174 7.401 1.00 44.14 C ATOM 637 C GLU B 10 11.781 -9.854 8.580 1.00 44.42 C ATOM 638 O GLU B 10 12.018 -10.308 9.697 1.00 12.33 O ATOM 639 CB GLU B 10 14.127 -10.460 7.880 1.00 53.14 C ATOM 640 CG GLU B 10 14.880 -11.329 6.871 1.00 31.31 C ATOM 641 CD GLU B 10 14.999 -12.771 7.370 1.00 42.50 C ATOM 642 OE1 GLU B 10 15.588 -13.012 8.434 1.00 41.12 O ATOM 643 OE2 GLU B 10 14.451 -13.658 6.610 1.00 44.41 O ATOM 0 H GLU B 10 13.198 -8.253 6.728 1.00 51.54 H new ATOM 0 HA GLU B 10 12.331 -11.074 6.910 1.00 44.14 H new ATOM 0 HB2 GLU B 10 14.661 -9.521 8.026 1.00 53.14 H new ATOM 0 HB3 GLU B 10 14.096 -10.963 8.847 1.00 53.14 H new ATOM 0 HG2 GLU B 10 14.360 -11.314 5.913 1.00 31.31 H new ATOM 0 HG3 GLU B 10 15.874 -10.916 6.701 1.00 31.31 H new ATOM 650 N LEU B 11 10.750 -9.074 8.289 1.00 43.23 N ATOM 651 CA LEU B 11 9.793 -8.688 9.311 1.00 10.32 C ATOM 652 C LEU B 11 8.373 -8.868 8.768 1.00 20.23 C ATOM 653 O LEU B 11 7.646 -9.758 9.206 1.00 10.54 O ATOM 654 CB LEU B 11 10.084 -7.271 9.811 1.00 63.34 C ATOM 655 CG LEU B 11 10.700 -7.166 11.207 1.00 44.13 C ATOM 656 CD1 LEU B 11 12.068 -6.481 11.153 1.00 74.32 C ATOM 657 CD2 LEU B 11 9.746 -6.465 12.176 1.00 70.00 C ATOM 0 H LEU B 11 10.557 -8.699 7.360 1.00 43.23 H new ATOM 0 HA LEU B 11 9.887 -9.335 10.183 1.00 10.32 H new ATOM 0 HB2 LEU B 11 10.756 -6.788 9.102 1.00 63.34 H new ATOM 0 HB3 LEU B 11 9.152 -6.706 9.803 1.00 63.34 H new ATOM 0 HG LEU B 11 10.860 -8.175 11.586 1.00 44.13 H new ATOM 0 HD11 LEU B 11 12.484 -6.419 12.159 1.00 74.32 H new ATOM 0 HD12 LEU B 11 12.739 -7.059 10.518 1.00 74.32 H new ATOM 0 HD13 LEU B 11 11.956 -5.477 10.744 1.00 74.32 H new ATOM 0 HD21 LEU B 11 10.208 -6.404 13.161 1.00 70.00 H new ATOM 0 HD22 LEU B 11 9.532 -5.460 11.812 1.00 70.00 H new ATOM 0 HD23 LEU B 11 8.817 -7.031 12.246 1.00 70.00 H new ATOM 669 N CYS B 12 8.022 -8.009 7.822 1.00 44.13 N ATOM 670 CA CYS B 12 6.703 -8.063 7.215 1.00 61.53 C ATOM 671 C CYS B 12 6.711 -9.157 6.145 1.00 3.22 C ATOM 672 O CYS B 12 5.844 -10.030 6.138 1.00 2.32 O ATOM 673 CB CYS B 12 6.289 -6.707 6.641 1.00 4.22 C ATOM 674 SG CYS B 12 7.519 -5.937 5.526 1.00 44.32 S ATOM 0 H CYS B 12 8.628 -7.272 7.461 1.00 44.13 H new ATOM 0 HA CYS B 12 5.960 -8.305 7.975 1.00 61.53 H new ATOM 0 HB2 CYS B 12 5.353 -6.829 6.097 1.00 4.22 H new ATOM 0 HB3 CYS B 12 6.091 -6.024 7.467 1.00 4.22 H new ATOM 0 HG CYS B 12 8.714 -6.130 5.999 1.00 44.32 H new ATOM 679 N GLY B 13 7.699 -9.074 5.267 1.00 4.10 N ATOM 680 CA GLY B 13 7.831 -10.046 4.195 1.00 10.11 C ATOM 681 C GLY B 13 7.623 -9.388 2.829 1.00 11.24 C ATOM 682 O GLY B 13 7.208 -10.046 1.876 1.00 3.44 O ATOM 0 H GLY B 13 8.416 -8.349 5.276 1.00 4.10 H new ATOM 0 HA2 GLY B 13 8.819 -10.505 4.235 1.00 10.11 H new ATOM 0 HA3 GLY B 13 7.103 -10.845 4.332 1.00 10.11 H new ATOM 686 N GLN B 14 7.921 -8.098 2.778 1.00 3.11 N ATOM 687 CA GLN B 14 7.772 -7.344 1.546 1.00 52.04 C ATOM 688 C GLN B 14 8.935 -7.641 0.597 1.00 10.31 C ATOM 689 O GLN B 14 10.097 -7.569 0.994 1.00 22.22 O ATOM 690 CB GLN B 14 7.665 -5.843 1.830 1.00 70.42 C ATOM 691 CG GLN B 14 7.664 -5.038 0.529 1.00 33.30 C ATOM 692 CD GLN B 14 6.926 -3.710 0.707 1.00 11.11 C ATOM 693 OE1 GLN B 14 5.953 -3.415 0.033 1.00 24.35 O ATOM 694 NE2 GLN B 14 7.442 -2.927 1.652 1.00 53.14 N ATOM 0 H GLN B 14 8.265 -7.556 3.571 1.00 3.11 H new ATOM 0 HA GLN B 14 6.846 -7.656 1.063 1.00 52.04 H new ATOM 0 HB2 GLN B 14 6.752 -5.639 2.389 1.00 70.42 H new ATOM 0 HB3 GLN B 14 8.499 -5.527 2.457 1.00 70.42 H new ATOM 0 HG2 GLN B 14 8.690 -4.849 0.214 1.00 33.30 H new ATOM 0 HG3 GLN B 14 7.189 -5.619 -0.262 1.00 33.30 H new ATOM 0 HE21 GLN B 14 8.259 -3.235 2.180 1.00 53.14 H new ATOM 0 HE22 GLN B 14 7.021 -2.019 1.848 1.00 53.14 H new ATOM 703 N VAL B 15 8.583 -7.967 -0.637 1.00 75.13 N ATOM 704 CA VAL B 15 9.583 -8.275 -1.644 1.00 73.32 C ATOM 705 C VAL B 15 9.463 -7.277 -2.798 1.00 2.01 C ATOM 706 O VAL B 15 8.368 -7.026 -3.296 1.00 74.45 O ATOM 707 CB VAL B 15 9.439 -9.730 -2.097 1.00 23.35 C ATOM 708 CG1 VAL B 15 10.661 -10.177 -2.903 1.00 43.11 C ATOM 709 CG2 VAL B 15 9.204 -10.655 -0.901 1.00 60.11 C ATOM 0 H VAL B 15 7.618 -8.025 -0.963 1.00 75.13 H new ATOM 0 HA VAL B 15 10.586 -8.174 -1.229 1.00 73.32 H new ATOM 0 HB VAL B 15 8.567 -9.794 -2.747 1.00 23.35 H new ATOM 0 HG11 VAL B 15 10.533 -11.214 -3.213 1.00 43.11 H new ATOM 0 HG12 VAL B 15 10.766 -9.545 -3.785 1.00 43.11 H new ATOM 0 HG13 VAL B 15 11.555 -10.090 -2.286 1.00 43.11 H new ATOM 0 HG21 VAL B 15 9.105 -11.683 -1.250 1.00 60.11 H new ATOM 0 HG22 VAL B 15 10.048 -10.584 -0.215 1.00 60.11 H new ATOM 0 HG23 VAL B 15 8.291 -10.358 -0.385 1.00 60.11 H new ATOM 719 N VAL B 16 10.607 -6.733 -3.188 1.00 62.00 N ATOM 720 CA VAL B 16 10.645 -5.767 -4.272 1.00 54.13 C ATOM 721 C VAL B 16 11.798 -6.112 -5.217 1.00 62.11 C ATOM 722 O VAL B 16 12.855 -6.560 -4.774 1.00 12.12 O ATOM 723 CB VAL B 16 10.738 -4.348 -3.707 1.00 60.44 C ATOM 724 CG1 VAL B 16 9.773 -4.161 -2.535 1.00 11.21 C ATOM 725 CG2 VAL B 16 12.173 -4.016 -3.295 1.00 12.01 C ATOM 0 H VAL B 16 11.514 -6.943 -2.772 1.00 62.00 H new ATOM 0 HA VAL B 16 9.724 -5.810 -4.854 1.00 54.13 H new ATOM 0 HB VAL B 16 10.447 -3.653 -4.495 1.00 60.44 H new ATOM 0 HG11 VAL B 16 9.859 -3.144 -2.152 1.00 11.21 H new ATOM 0 HG12 VAL B 16 8.752 -4.336 -2.873 1.00 11.21 H new ATOM 0 HG13 VAL B 16 10.020 -4.869 -1.744 1.00 11.21 H new ATOM 0 HG21 VAL B 16 12.212 -3.002 -2.897 1.00 12.01 H new ATOM 0 HG22 VAL B 16 12.504 -4.719 -2.531 1.00 12.01 H new ATOM 0 HG23 VAL B 16 12.827 -4.090 -4.164 1.00 12.01 H new ATOM 735 N LYS B 17 11.557 -5.889 -6.501 1.00 2.54 N ATOM 736 CA LYS B 17 12.563 -6.169 -7.511 1.00 32.53 C ATOM 737 C LYS B 17 13.307 -4.878 -7.857 1.00 35.42 C ATOM 738 O LYS B 17 12.696 -3.902 -8.286 1.00 52.54 O ATOM 739 CB LYS B 17 11.929 -6.858 -8.721 1.00 54.52 C ATOM 740 CG LYS B 17 12.572 -6.378 -10.024 1.00 42.01 C ATOM 741 CD LYS B 17 13.965 -6.986 -10.203 1.00 75.11 C ATOM 742 CE LYS B 17 13.968 -8.030 -11.322 1.00 51.41 C ATOM 743 NZ LYS B 17 13.529 -9.345 -10.804 1.00 65.14 N ATOM 0 H LYS B 17 10.679 -5.518 -6.865 1.00 2.54 H new ATOM 0 HA LYS B 17 13.304 -6.870 -7.127 1.00 32.53 H new ATOM 0 HB2 LYS B 17 12.044 -7.938 -8.631 1.00 54.52 H new ATOM 0 HB3 LYS B 17 10.859 -6.652 -8.742 1.00 54.52 H new ATOM 0 HG2 LYS B 17 11.940 -6.652 -10.869 1.00 42.01 H new ATOM 0 HG3 LYS B 17 12.644 -5.290 -10.020 1.00 42.01 H new ATOM 0 HD2 LYS B 17 14.683 -6.199 -10.434 1.00 75.11 H new ATOM 0 HD3 LYS B 17 14.287 -7.447 -9.269 1.00 75.11 H new ATOM 0 HE2 LYS B 17 13.307 -7.710 -12.127 1.00 51.41 H new ATOM 0 HE3 LYS B 17 14.969 -8.115 -11.746 1.00 51.41 H new ATOM 0 HZ1 LYS B 17 13.537 -10.042 -11.576 1.00 65.14 H new ATOM 0 HZ2 LYS B 17 14.176 -9.655 -10.051 1.00 65.14 H new ATOM 0 HZ3 LYS B 17 12.566 -9.263 -10.421 1.00 65.14 H new ATOM 756 N VAL B 18 14.617 -4.916 -7.656 1.00 75.12 N ATOM 757 CA VAL B 18 15.450 -3.761 -7.942 1.00 50.43 C ATOM 758 C VAL B 18 15.472 -3.513 -9.451 1.00 73.15 C ATOM 759 O VAL B 18 15.939 -4.356 -10.216 1.00 14.13 O ATOM 760 CB VAL B 18 16.846 -3.965 -7.349 1.00 44.52 C ATOM 761 CG1 VAL B 18 17.770 -2.797 -7.708 1.00 34.24 C ATOM 762 CG2 VAL B 18 16.775 -4.161 -5.834 1.00 24.32 C ATOM 0 H VAL B 18 15.121 -5.728 -7.299 1.00 75.12 H new ATOM 0 HA VAL B 18 15.038 -2.867 -7.473 1.00 50.43 H new ATOM 0 HB VAL B 18 17.266 -4.872 -7.785 1.00 44.52 H new ATOM 0 HG11 VAL B 18 18.756 -2.966 -7.275 1.00 34.24 H new ATOM 0 HG12 VAL B 18 17.858 -2.723 -8.792 1.00 34.24 H new ATOM 0 HG13 VAL B 18 17.355 -1.870 -7.313 1.00 34.24 H new ATOM 0 HG21 VAL B 18 17.780 -4.304 -5.438 1.00 24.32 H new ATOM 0 HG22 VAL B 18 16.325 -3.281 -5.374 1.00 24.32 H new ATOM 0 HG23 VAL B 18 16.168 -5.038 -5.609 1.00 24.32 H new ATOM 772 N LEU B 19 14.960 -2.353 -9.836 1.00 33.12 N ATOM 773 CA LEU B 19 14.915 -1.984 -11.241 1.00 15.33 C ATOM 774 C LEU B 19 16.233 -1.311 -11.630 1.00 14.13 C ATOM 775 O LEU B 19 16.978 -1.830 -12.460 1.00 31.33 O ATOM 776 CB LEU B 19 13.680 -1.129 -11.530 1.00 34.13 C ATOM 777 CG LEU B 19 12.370 -1.606 -10.898 1.00 3.40 C ATOM 778 CD1 LEU B 19 11.552 -0.423 -10.374 1.00 21.33 C ATOM 779 CD2 LEU B 19 11.571 -2.467 -11.877 1.00 31.34 C ATOM 0 H LEU B 19 14.573 -1.656 -9.199 1.00 33.12 H new ATOM 0 HA LEU B 19 14.814 -2.872 -11.865 1.00 15.33 H new ATOM 0 HB2 LEU B 19 13.877 -0.114 -11.186 1.00 34.13 H new ATOM 0 HB3 LEU B 19 13.542 -1.079 -12.610 1.00 34.13 H new ATOM 0 HG LEU B 19 12.612 -2.235 -10.041 1.00 3.40 H new ATOM 0 HD11 LEU B 19 10.626 -0.789 -9.930 1.00 21.33 H new ATOM 0 HD12 LEU B 19 12.129 0.113 -9.620 1.00 21.33 H new ATOM 0 HD13 LEU B 19 11.317 0.251 -11.198 1.00 21.33 H new ATOM 0 HD21 LEU B 19 10.645 -2.793 -11.403 1.00 31.34 H new ATOM 0 HD22 LEU B 19 11.337 -1.884 -12.767 1.00 31.34 H new ATOM 0 HD23 LEU B 19 12.161 -3.339 -12.159 1.00 31.34 H new ATOM 791 N GLU B 20 16.481 -0.166 -11.011 1.00 44.42 N ATOM 792 CA GLU B 20 17.696 0.583 -11.282 1.00 70.15 C ATOM 793 C GLU B 20 18.426 0.902 -9.975 1.00 41.24 C ATOM 794 O GLU B 20 17.863 1.539 -9.086 1.00 31.44 O ATOM 795 CB GLU B 20 17.390 1.861 -12.065 1.00 64.45 C ATOM 796 CG GLU B 20 18.668 2.655 -12.341 1.00 34.21 C ATOM 797 CD GLU B 20 18.553 3.443 -13.647 1.00 60.32 C ATOM 798 OE1 GLU B 20 17.441 3.804 -14.057 1.00 54.34 O ATOM 799 OE2 GLU B 20 19.673 3.677 -14.243 1.00 64.02 O ATOM 0 H GLU B 20 15.861 0.261 -10.323 1.00 44.42 H new ATOM 0 HA GLU B 20 18.349 -0.034 -11.899 1.00 70.15 H new ATOM 0 HB2 GLU B 20 16.905 1.607 -13.007 1.00 64.45 H new ATOM 0 HB3 GLU B 20 16.689 2.477 -11.502 1.00 64.45 H new ATOM 0 HG2 GLU B 20 18.861 3.340 -11.515 1.00 34.21 H new ATOM 0 HG3 GLU B 20 19.518 1.975 -12.396 1.00 34.21 H new ATOM 806 N GLU B 21 19.668 0.445 -9.901 1.00 51.44 N ATOM 807 CA GLU B 21 20.480 0.675 -8.719 1.00 33.41 C ATOM 808 C GLU B 21 20.583 2.173 -8.428 1.00 71.10 C ATOM 809 O GLU B 21 20.287 2.998 -9.291 1.00 42.11 O ATOM 810 CB GLU B 21 21.867 0.049 -8.876 1.00 54.23 C ATOM 811 CG GLU B 21 22.667 0.760 -9.970 1.00 60.45 C ATOM 812 CD GLU B 21 23.711 -0.178 -10.582 1.00 52.31 C ATOM 813 OE1 GLU B 21 24.057 -1.202 -9.975 1.00 12.33 O ATOM 814 OE2 GLU B 21 24.166 0.190 -11.732 1.00 73.23 O ATOM 0 H GLU B 21 20.131 -0.083 -10.641 1.00 51.44 H new ATOM 0 HA GLU B 21 19.995 0.193 -7.870 1.00 33.41 H new ATOM 0 HB2 GLU B 21 22.406 0.107 -7.930 1.00 54.23 H new ATOM 0 HB3 GLU B 21 21.767 -1.008 -9.122 1.00 54.23 H new ATOM 0 HG2 GLU B 21 21.991 1.115 -10.748 1.00 60.45 H new ATOM 0 HG3 GLU B 21 23.161 1.637 -9.553 1.00 60.45 H new ATOM 821 N GLY B 22 21.006 2.479 -7.210 1.00 14.31 N ATOM 822 CA GLY B 22 21.152 3.864 -6.796 1.00 21.24 C ATOM 823 C GLY B 22 22.393 4.045 -5.919 1.00 12.33 C ATOM 824 O GLY B 22 23.318 4.767 -6.288 1.00 31.25 O ATOM 0 H GLY B 22 21.252 1.792 -6.497 1.00 14.31 H new ATOM 0 HA2 GLY B 22 21.227 4.504 -7.675 1.00 21.24 H new ATOM 0 HA3 GLY B 22 20.265 4.179 -6.247 1.00 21.24 H new ATOM 828 N GLY B 23 22.373 3.377 -4.774 1.00 54.41 N ATOM 829 CA GLY B 23 23.484 3.456 -3.842 1.00 72.35 C ATOM 830 C GLY B 23 22.986 3.654 -2.410 1.00 0.33 C ATOM 831 O GLY B 23 23.379 4.607 -1.738 1.00 3.14 O ATOM 0 H GLY B 23 21.604 2.779 -4.471 1.00 54.41 H new ATOM 0 HA2 GLY B 23 24.078 2.544 -3.901 1.00 72.35 H new ATOM 0 HA3 GLY B 23 24.139 4.282 -4.120 1.00 72.35 H new ATOM 835 N GLY B 24 22.127 2.740 -1.984 1.00 32.11 N ATOM 836 CA GLY B 24 21.571 2.803 -0.642 1.00 74.44 C ATOM 837 C GLY B 24 20.984 1.452 -0.229 1.00 23.54 C ATOM 838 O GLY B 24 21.207 0.443 -0.897 1.00 1.31 O ATOM 0 H GLY B 24 21.802 1.952 -2.544 1.00 32.11 H new ATOM 0 HA2 GLY B 24 22.348 3.097 0.064 1.00 74.44 H new ATOM 0 HA3 GLY B 24 20.796 3.568 -0.601 1.00 74.44 H new ATOM 842 N THR B 25 20.246 1.476 0.871 1.00 31.33 N ATOM 843 CA THR B 25 19.626 0.265 1.382 1.00 13.02 C ATOM 844 C THR B 25 18.126 0.482 1.591 1.00 31.43 C ATOM 845 O THR B 25 17.672 1.616 1.730 1.00 1.43 O ATOM 846 CB THR B 25 20.365 -0.142 2.659 1.00 52.04 C ATOM 847 OG1 THR B 25 21.619 -0.633 2.191 1.00 35.44 O ATOM 848 CG2 THR B 25 19.724 -1.350 3.346 1.00 65.32 C ATOM 0 H THR B 25 20.063 2.314 1.423 1.00 31.33 H new ATOM 0 HA THR B 25 19.708 -0.554 0.667 1.00 13.02 H new ATOM 0 HB THR B 25 20.386 0.700 3.351 1.00 52.04 H new ATOM 0 HG1 THR B 25 22.164 -0.918 2.954 1.00 35.44 H new ATOM 0 HG21 THR B 25 20.286 -1.597 4.246 1.00 65.32 H new ATOM 0 HG22 THR B 25 18.695 -1.112 3.615 1.00 65.32 H new ATOM 0 HG23 THR B 25 19.733 -2.202 2.667 1.00 65.32 H new ATOM 856 N LEU B 26 17.397 -0.625 1.608 1.00 41.21 N ATOM 857 CA LEU B 26 15.958 -0.570 1.798 1.00 72.20 C ATOM 858 C LEU B 26 15.623 -0.965 3.238 1.00 13.40 C ATOM 859 O LEU B 26 15.166 -2.080 3.490 1.00 44.22 O ATOM 860 CB LEU B 26 15.245 -1.422 0.745 1.00 12.04 C ATOM 861 CG LEU B 26 15.796 -1.327 -0.679 1.00 33.14 C ATOM 862 CD1 LEU B 26 15.379 -2.541 -1.510 1.00 34.00 C ATOM 863 CD2 LEU B 26 15.382 -0.010 -1.340 1.00 1.23 C ATOM 0 H LEU B 26 17.777 -1.565 1.493 1.00 41.21 H new ATOM 0 HA LEU B 26 15.593 0.447 1.652 1.00 72.20 H new ATOM 0 HB2 LEU B 26 15.287 -2.464 1.061 1.00 12.04 H new ATOM 0 HB3 LEU B 26 14.193 -1.136 0.726 1.00 12.04 H new ATOM 0 HG LEU B 26 16.885 -1.332 -0.625 1.00 33.14 H new ATOM 0 HD11 LEU B 26 15.784 -2.448 -2.518 1.00 34.00 H new ATOM 0 HD12 LEU B 26 15.764 -3.449 -1.046 1.00 34.00 H new ATOM 0 HD13 LEU B 26 14.291 -2.592 -1.559 1.00 34.00 H new ATOM 0 HD21 LEU B 26 15.786 0.032 -2.351 1.00 1.23 H new ATOM 0 HD22 LEU B 26 14.294 0.050 -1.381 1.00 1.23 H new ATOM 0 HD23 LEU B 26 15.770 0.827 -0.759 1.00 1.23 H new ATOM 875 N VAL B 27 15.862 -0.029 4.145 1.00 33.05 N ATOM 876 CA VAL B 27 15.591 -0.266 5.553 1.00 55.22 C ATOM 877 C VAL B 27 14.078 -0.350 5.770 1.00 64.31 C ATOM 878 O VAL B 27 13.386 0.667 5.743 1.00 4.23 O ATOM 879 CB VAL B 27 16.257 0.819 6.403 1.00 70.51 C ATOM 880 CG1 VAL B 27 15.904 0.649 7.882 1.00 12.04 C ATOM 881 CG2 VAL B 27 17.773 0.821 6.198 1.00 73.32 C ATOM 0 H VAL B 27 16.240 0.894 3.933 1.00 33.05 H new ATOM 0 HA VAL B 27 16.018 -1.218 5.870 1.00 55.22 H new ATOM 0 HB VAL B 27 15.873 1.785 6.076 1.00 70.51 H new ATOM 0 HG11 VAL B 27 16.390 1.432 8.464 1.00 12.04 H new ATOM 0 HG12 VAL B 27 14.824 0.720 8.009 1.00 12.04 H new ATOM 0 HG13 VAL B 27 16.247 -0.326 8.228 1.00 12.04 H new ATOM 0 HG21 VAL B 27 18.222 1.601 6.813 1.00 73.32 H new ATOM 0 HG22 VAL B 27 18.180 -0.148 6.486 1.00 73.32 H new ATOM 0 HG23 VAL B 27 17.998 1.012 5.149 1.00 73.32 H new ATOM 891 N CYS B 28 13.610 -1.571 5.980 1.00 62.01 N ATOM 892 CA CYS B 28 12.193 -1.801 6.201 1.00 31.44 C ATOM 893 C CYS B 28 12.020 -2.447 7.578 1.00 55.45 C ATOM 894 O CYS B 28 12.739 -3.384 7.923 1.00 41.04 O ATOM 895 CB CYS B 28 11.578 -2.654 5.090 1.00 11.32 C ATOM 896 SG CYS B 28 9.748 -2.671 5.059 1.00 52.30 S ATOM 0 H CYS B 28 14.187 -2.412 6.002 1.00 62.01 H new ATOM 0 HA CYS B 28 11.660 -0.851 6.177 1.00 31.44 H new ATOM 0 HB2 CYS B 28 11.940 -2.290 4.129 1.00 11.32 H new ATOM 0 HB3 CYS B 28 11.935 -3.678 5.198 1.00 11.32 H new ATOM 0 HG CYS B 28 9.322 -3.883 5.259 1.00 52.30 H new ATOM 901 N CYS B 29 11.063 -1.920 8.328 1.00 53.42 N ATOM 902 CA CYS B 29 10.787 -2.434 9.658 1.00 12.31 C ATOM 903 C CYS B 29 12.025 -2.205 10.528 1.00 54.14 C ATOM 904 O CYS B 29 12.298 -2.983 11.441 1.00 65.25 O ATOM 905 CB CYS B 29 10.379 -3.907 9.623 1.00 61.43 C ATOM 906 SG CYS B 29 8.695 -4.223 8.977 1.00 2.43 S ATOM 0 H CYS B 29 10.469 -1.142 8.039 1.00 53.42 H new ATOM 0 HA CYS B 29 9.938 -1.901 10.087 1.00 12.31 H new ATOM 0 HB2 CYS B 29 11.096 -4.454 9.011 1.00 61.43 H new ATOM 0 HB3 CYS B 29 10.448 -4.312 10.632 1.00 61.43 H new ATOM 0 HG CYS B 29 8.702 -5.305 8.257 1.00 2.43 H new ATOM 911 N GLY B 30 12.740 -1.134 10.214 1.00 72.54 N ATOM 912 CA GLY B 30 13.942 -0.794 10.955 1.00 35.32 C ATOM 913 C GLY B 30 15.028 -1.853 10.756 1.00 74.41 C ATOM 914 O GLY B 30 15.928 -1.988 11.583 1.00 40.00 O ATOM 0 H GLY B 30 12.509 -0.491 9.457 1.00 72.54 H new ATOM 0 HA2 GLY B 30 14.312 0.178 10.628 1.00 35.32 H new ATOM 0 HA3 GLY B 30 13.706 -0.705 12.015 1.00 35.32 H new ATOM 918 N GLU B 31 14.907 -2.579 9.654 1.00 74.31 N ATOM 919 CA GLU B 31 15.865 -3.622 9.335 1.00 25.31 C ATOM 920 C GLU B 31 16.183 -3.613 7.838 1.00 24.24 C ATOM 921 O GLU B 31 15.282 -3.726 7.008 1.00 5.04 O ATOM 922 CB GLU B 31 15.351 -4.994 9.778 1.00 43.31 C ATOM 923 CG GLU B 31 16.510 -5.911 10.176 1.00 71.11 C ATOM 924 CD GLU B 31 16.196 -7.370 9.834 1.00 44.21 C ATOM 925 OE1 GLU B 31 16.336 -7.778 8.670 1.00 10.25 O ATOM 926 OE2 GLU B 31 15.795 -8.089 10.827 1.00 2.41 O ATOM 0 H GLU B 31 14.159 -2.465 8.971 1.00 74.31 H new ATOM 0 HA GLU B 31 16.786 -3.421 9.883 1.00 25.31 H new ATOM 0 HB2 GLU B 31 14.670 -4.876 10.621 1.00 43.31 H new ATOM 0 HB3 GLU B 31 14.782 -5.452 8.969 1.00 43.31 H new ATOM 0 HG2 GLU B 31 17.418 -5.600 9.660 1.00 71.11 H new ATOM 0 HG3 GLU B 31 16.702 -5.817 11.245 1.00 71.11 H new ATOM 933 N ASP B 32 17.467 -3.478 7.539 1.00 32.44 N ATOM 934 CA ASP B 32 17.914 -3.452 6.157 1.00 2.14 C ATOM 935 C ASP B 32 17.456 -4.732 5.453 1.00 4.23 C ATOM 936 O ASP B 32 17.895 -5.827 5.802 1.00 20.22 O ATOM 937 CB ASP B 32 19.441 -3.387 6.074 1.00 40.04 C ATOM 938 CG ASP B 32 20.077 -2.193 6.786 1.00 51.52 C ATOM 939 OD1 ASP B 32 20.047 -2.247 8.074 1.00 13.03 O ATOM 940 OD2 ASP B 32 20.576 -1.257 6.144 1.00 71.14 O ATOM 0 H ASP B 32 18.211 -3.386 8.230 1.00 32.44 H new ATOM 0 HA ASP B 32 17.489 -2.569 5.681 1.00 2.14 H new ATOM 0 HB2 ASP B 32 19.852 -4.304 6.497 1.00 40.04 H new ATOM 0 HB3 ASP B 32 19.732 -3.362 5.024 1.00 40.04 H new ATOM 945 N MET B 33 16.580 -4.550 4.477 1.00 65.02 N ATOM 946 CA MET B 33 16.059 -5.677 3.721 1.00 10.32 C ATOM 947 C MET B 33 17.189 -6.602 3.265 1.00 21.02 C ATOM 948 O MET B 33 18.314 -6.154 3.049 1.00 50.14 O ATOM 949 CB MET B 33 15.296 -5.162 2.498 1.00 51.10 C ATOM 950 CG MET B 33 14.129 -6.089 2.150 1.00 65.11 C ATOM 951 SD MET B 33 12.601 -5.168 2.134 1.00 22.21 S ATOM 952 CE MET B 33 12.491 -4.778 0.396 1.00 11.44 C ATOM 0 H MET B 33 16.218 -3.640 4.192 1.00 65.02 H new ATOM 0 HA MET B 33 15.389 -6.245 4.367 1.00 10.32 H new ATOM 0 HB2 MET B 33 14.921 -4.158 2.695 1.00 51.10 H new ATOM 0 HB3 MET B 33 15.973 -5.088 1.647 1.00 51.10 H new ATOM 0 HG2 MET B 33 14.297 -6.548 1.176 1.00 65.11 H new ATOM 0 HG3 MET B 33 14.068 -6.898 2.877 1.00 65.11 H new ATOM 0 HE1 MET B 33 11.486 -4.425 0.165 1.00 11.44 H new ATOM 0 HE2 MET B 33 13.214 -4.000 0.151 1.00 11.44 H new ATOM 0 HE3 MET B 33 12.706 -5.671 -0.191 1.00 11.44 H new ATOM 962 N VAL B 34 16.850 -7.876 3.134 1.00 72.25 N ATOM 963 CA VAL B 34 17.822 -8.868 2.707 1.00 34.10 C ATOM 964 C VAL B 34 17.667 -9.116 1.205 1.00 1.12 C ATOM 965 O VAL B 34 16.634 -8.790 0.622 1.00 60.42 O ATOM 966 CB VAL B 34 17.669 -10.142 3.542 1.00 61.44 C ATOM 967 CG1 VAL B 34 17.350 -9.808 4.999 1.00 1.42 C ATOM 968 CG2 VAL B 34 16.604 -11.064 2.945 1.00 70.04 C ATOM 0 H VAL B 34 15.916 -8.244 3.316 1.00 72.25 H new ATOM 0 HA VAL B 34 18.836 -8.505 2.873 1.00 34.10 H new ATOM 0 HB VAL B 34 18.621 -10.672 3.521 1.00 61.44 H new ATOM 0 HG11 VAL B 34 17.246 -10.731 5.570 1.00 1.42 H new ATOM 0 HG12 VAL B 34 18.158 -9.210 5.420 1.00 1.42 H new ATOM 0 HG13 VAL B 34 16.418 -9.245 5.048 1.00 1.42 H new ATOM 0 HG21 VAL B 34 16.515 -11.962 3.557 1.00 70.04 H new ATOM 0 HG22 VAL B 34 15.646 -10.545 2.921 1.00 70.04 H new ATOM 0 HG23 VAL B 34 16.891 -11.343 1.931 1.00 70.04 H new ATOM 978 N LYS B 35 18.710 -9.689 0.622 1.00 12.15 N ATOM 979 CA LYS B 35 18.703 -9.983 -0.801 1.00 62.01 C ATOM 980 C LYS B 35 18.322 -11.450 -1.012 1.00 74.13 C ATOM 981 O LYS B 35 18.638 -12.302 -0.184 1.00 65.14 O ATOM 982 CB LYS B 35 20.041 -9.599 -1.434 1.00 4.41 C ATOM 983 CG LYS B 35 19.888 -9.358 -2.937 1.00 64.52 C ATOM 984 CD LYS B 35 20.211 -10.626 -3.732 1.00 13.44 C ATOM 985 CE LYS B 35 19.648 -10.540 -5.151 1.00 64.33 C ATOM 986 NZ LYS B 35 18.571 -11.537 -5.344 1.00 11.55 N ATOM 0 H LYS B 35 19.565 -9.957 1.109 1.00 12.15 H new ATOM 0 HA LYS B 35 17.951 -9.381 -1.311 1.00 62.01 H new ATOM 0 HB2 LYS B 35 20.429 -8.700 -0.956 1.00 4.41 H new ATOM 0 HB3 LYS B 35 20.770 -10.391 -1.262 1.00 4.41 H new ATOM 0 HG2 LYS B 35 18.870 -9.037 -3.156 1.00 64.52 H new ATOM 0 HG3 LYS B 35 20.550 -8.550 -3.249 1.00 64.52 H new ATOM 0 HD2 LYS B 35 21.291 -10.769 -3.773 1.00 13.44 H new ATOM 0 HD3 LYS B 35 19.794 -11.495 -3.223 1.00 13.44 H new ATOM 0 HE2 LYS B 35 19.261 -9.538 -5.335 1.00 64.33 H new ATOM 0 HE3 LYS B 35 20.444 -10.712 -5.875 1.00 64.33 H new ATOM 0 HZ1 LYS B 35 18.247 -11.511 -6.332 1.00 11.55 H new ATOM 0 HZ2 LYS B 35 18.933 -12.487 -5.123 1.00 11.55 H new ATOM 0 HZ3 LYS B 35 17.775 -11.315 -4.713 1.00 11.55 H new ATOM 999 N GLN B 36 17.647 -11.698 -2.125 1.00 70.34 N ATOM 1000 CA GLN B 36 17.219 -13.047 -2.455 1.00 45.34 C ATOM 1001 C GLN B 36 17.993 -13.566 -3.669 1.00 25.33 C ATOM 1002 O GLN B 36 19.222 -13.526 -3.690 1.00 1.14 O ATOM 1003 CB GLN B 36 15.711 -13.098 -2.704 1.00 72.45 C ATOM 1004 CG GLN B 36 14.949 -12.337 -1.618 1.00 5.12 C ATOM 1005 CD GLN B 36 14.928 -13.126 -0.307 1.00 61.24 C ATOM 1006 OE1 GLN B 36 14.122 -14.019 -0.104 1.00 74.43 O ATOM 1007 NE2 GLN B 36 15.856 -12.749 0.567 1.00 23.21 N ATOM 0 H GLN B 36 17.386 -10.988 -2.809 1.00 70.34 H new ATOM 0 HA GLN B 36 17.436 -13.695 -1.605 1.00 45.34 H new ATOM 0 HB2 GLN B 36 15.485 -12.668 -3.680 1.00 72.45 H new ATOM 0 HB3 GLN B 36 15.378 -14.136 -2.728 1.00 72.45 H new ATOM 0 HG2 GLN B 36 15.415 -11.366 -1.454 1.00 5.12 H new ATOM 0 HG3 GLN B 36 13.928 -12.149 -1.949 1.00 5.12 H new ATOM 0 HE21 GLN B 36 16.500 -11.993 0.333 1.00 23.21 H new ATOM 0 HE22 GLN B 36 15.924 -13.215 1.472 1.00 23.21 H new