USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 466 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 127:sc= 1.49 USER MOD Set 1.2: B 12 CYS SG : rot -51:sc= 0.83 USER MOD Set 1.3: B 28 CYS SG : rot 115:sc= -0.0871 USER MOD Set 1.4: B 29 CYS SG : rot -20:sc= -4.87 USER MOD Set 2.1: A 9 CYS SG : rot 70:sc= -0.261 USER MOD Set 2.2: A 12 CYS SG : rot -54:sc= 0.728 USER MOD Set 2.3: A 28 CYS SG : rot -114:sc= 0.396 USER MOD Set 2.4: A 29 CYS SG : rot 60:sc= 0.0137 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -3.42! C(o=-3.4!,f=-5.3!) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= -1.39! (180deg=-1.55!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -129:sc= -4.4! (180deg=-11.6!) USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -2.29 (180deg=-5.06!) USER MOD Single : A 36 GLN : amide:sc= -1.68! K(o=-1.7!,f=-0.74) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -3.38! C(o=-3.4!,f=-4.2!) USER MOD Single : B 17 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.305) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -132:sc= -1.38 (180deg=-4.5!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.66! C(o=-2.7!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.809 5.232 -2.018 1.00 43.45 N ATOM 26 CA GLU A 3 4.165 6.085 -3.140 1.00 73.31 C ATOM 27 C GLU A 3 5.584 5.770 -3.618 1.00 1.34 C ATOM 28 O GLU A 3 6.557 6.092 -2.937 1.00 63.52 O ATOM 29 CB GLU A 3 4.026 7.563 -2.770 1.00 73.24 C ATOM 30 CG GLU A 3 4.430 8.461 -3.941 1.00 40.34 C ATOM 31 CD GLU A 3 4.358 9.938 -3.550 1.00 13.54 C ATOM 32 OE1 GLU A 3 4.686 10.294 -2.408 1.00 74.02 O ATOM 33 OE2 GLU A 3 3.943 10.730 -4.481 1.00 21.45 O ATOM 0 HA GLU A 3 3.474 5.883 -3.959 1.00 73.31 H new ATOM 0 HB2 GLU A 3 2.996 7.775 -2.483 1.00 73.24 H new ATOM 0 HB3 GLU A 3 4.650 7.785 -1.904 1.00 73.24 H new ATOM 0 HG2 GLU A 3 5.443 8.215 -4.260 1.00 40.34 H new ATOM 0 HG3 GLU A 3 3.774 8.274 -4.791 1.00 40.34 H new ATOM 40 N GLY A 4 5.657 5.144 -4.783 1.00 53.22 N ATOM 41 CA GLY A 4 6.940 4.783 -5.360 1.00 31.02 C ATOM 42 C GLY A 4 7.152 3.268 -5.321 1.00 54.33 C ATOM 43 O GLY A 4 8.286 2.794 -5.360 1.00 50.23 O ATOM 0 H GLY A 4 4.847 4.877 -5.343 1.00 53.22 H new ATOM 0 HA2 GLY A 4 6.991 5.135 -6.390 1.00 31.02 H new ATOM 0 HA3 GLY A 4 7.741 5.280 -4.813 1.00 31.02 H new ATOM 47 N ASP A 5 6.041 2.550 -5.245 1.00 73.32 N ATOM 48 CA ASP A 5 6.090 1.098 -5.201 1.00 53.01 C ATOM 49 C ASP A 5 5.667 0.537 -6.560 1.00 72.41 C ATOM 50 O ASP A 5 4.855 1.140 -7.260 1.00 70.41 O ATOM 51 CB ASP A 5 5.131 0.547 -4.143 1.00 21.13 C ATOM 52 CG ASP A 5 5.690 0.513 -2.719 1.00 32.24 C ATOM 53 OD1 ASP A 5 6.374 1.552 -2.377 1.00 33.41 O ATOM 54 OD2 ASP A 5 5.483 -0.458 -1.975 1.00 42.20 O ATOM 0 H ASP A 5 5.102 2.946 -5.213 1.00 73.32 H new ATOM 0 HA ASP A 5 7.109 0.802 -4.954 1.00 53.01 H new ATOM 0 HB2 ASP A 5 4.224 1.151 -4.147 1.00 21.13 H new ATOM 0 HB3 ASP A 5 4.842 -0.465 -4.428 1.00 21.13 H new ATOM 59 N VAL A 6 6.237 -0.612 -6.892 1.00 62.44 N ATOM 60 CA VAL A 6 5.930 -1.262 -8.155 1.00 53.13 C ATOM 61 C VAL A 6 5.236 -2.598 -7.880 1.00 75.02 C ATOM 62 O VAL A 6 5.651 -3.348 -6.998 1.00 52.31 O ATOM 63 CB VAL A 6 7.203 -1.411 -8.990 1.00 43.51 C ATOM 64 CG1 VAL A 6 7.068 -2.555 -9.996 1.00 61.34 C ATOM 65 CG2 VAL A 6 7.552 -0.098 -9.696 1.00 33.32 C ATOM 0 H VAL A 6 6.910 -1.110 -6.309 1.00 62.44 H new ATOM 0 HA VAL A 6 5.242 -0.652 -8.741 1.00 53.13 H new ATOM 0 HB VAL A 6 8.021 -1.656 -8.313 1.00 43.51 H new ATOM 0 HG11 VAL A 6 7.987 -2.639 -10.577 1.00 61.34 H new ATOM 0 HG12 VAL A 6 6.889 -3.489 -9.463 1.00 61.34 H new ATOM 0 HG13 VAL A 6 6.232 -2.353 -10.666 1.00 61.34 H new ATOM 0 HG21 VAL A 6 8.461 -0.231 -10.283 1.00 33.32 H new ATOM 0 HG22 VAL A 6 6.733 0.189 -10.355 1.00 33.32 H new ATOM 0 HG23 VAL A 6 7.711 0.684 -8.953 1.00 33.32 H new ATOM 75 N TYR A 7 4.191 -2.856 -8.654 1.00 31.14 N ATOM 76 CA TYR A 7 3.436 -4.088 -8.505 1.00 32.43 C ATOM 77 C TYR A 7 3.346 -4.840 -9.834 1.00 4.24 C ATOM 78 O TYR A 7 3.178 -4.228 -10.888 1.00 55.22 O ATOM 79 CB TYR A 7 2.029 -3.671 -8.073 1.00 41.51 C ATOM 80 CG TYR A 7 1.917 -3.294 -6.594 1.00 65.42 C ATOM 81 CD1 TYR A 7 2.528 -2.149 -6.126 1.00 44.54 C ATOM 82 CD2 TYR A 7 1.206 -4.100 -5.728 1.00 45.15 C ATOM 83 CE1 TYR A 7 2.423 -1.793 -4.734 1.00 63.33 C ATOM 84 CE2 TYR A 7 1.102 -3.746 -4.337 1.00 14.43 C ATOM 85 CZ TYR A 7 1.715 -2.610 -3.909 1.00 24.05 C ATOM 86 OH TYR A 7 1.617 -2.275 -2.594 1.00 53.42 O ATOM 0 H TYR A 7 3.850 -2.233 -9.386 1.00 31.14 H new ATOM 0 HA TYR A 7 3.917 -4.748 -7.783 1.00 32.43 H new ATOM 0 HB2 TYR A 7 1.711 -2.822 -8.679 1.00 41.51 H new ATOM 0 HB3 TYR A 7 1.339 -4.488 -8.282 1.00 41.51 H new ATOM 0 HD1 TYR A 7 3.085 -1.519 -6.804 1.00 44.54 H new ATOM 0 HD2 TYR A 7 0.728 -4.996 -6.094 1.00 45.15 H new ATOM 0 HE1 TYR A 7 2.895 -0.899 -4.355 1.00 63.33 H new ATOM 0 HE2 TYR A 7 0.550 -4.368 -3.649 1.00 14.43 H new ATOM 0 HH TYR A 7 1.082 -2.948 -2.124 1.00 53.42 H new ATOM 96 N LYS A 8 3.464 -6.156 -9.741 1.00 75.32 N ATOM 97 CA LYS A 8 3.398 -6.998 -10.924 1.00 71.43 C ATOM 98 C LYS A 8 2.303 -8.050 -10.736 1.00 55.42 C ATOM 99 O LYS A 8 1.905 -8.343 -9.609 1.00 53.12 O ATOM 100 CB LYS A 8 4.773 -7.592 -11.236 1.00 34.55 C ATOM 101 CG LYS A 8 4.685 -8.614 -12.371 1.00 75.10 C ATOM 102 CD LYS A 8 6.066 -9.173 -12.715 1.00 24.01 C ATOM 103 CE LYS A 8 6.039 -9.922 -14.048 1.00 62.45 C ATOM 104 NZ LYS A 8 7.392 -10.412 -14.396 1.00 32.10 N ATOM 0 H LYS A 8 3.605 -6.660 -8.866 1.00 75.32 H new ATOM 0 HA LYS A 8 3.126 -6.406 -11.798 1.00 71.43 H new ATOM 0 HB2 LYS A 8 5.463 -6.795 -11.513 1.00 34.55 H new ATOM 0 HB3 LYS A 8 5.178 -8.069 -10.343 1.00 34.55 H new ATOM 0 HG2 LYS A 8 4.021 -9.428 -12.081 1.00 75.10 H new ATOM 0 HG3 LYS A 8 4.248 -8.146 -13.253 1.00 75.10 H new ATOM 0 HD2 LYS A 8 6.789 -8.359 -12.766 1.00 24.01 H new ATOM 0 HD3 LYS A 8 6.398 -9.845 -11.923 1.00 24.01 H new ATOM 0 HE2 LYS A 8 5.347 -10.762 -13.986 1.00 62.45 H new ATOM 0 HE3 LYS A 8 5.671 -9.263 -14.835 1.00 62.45 H new ATOM 0 HZ1 LYS A 8 7.355 -10.918 -15.304 1.00 32.10 H new ATOM 0 HZ2 LYS A 8 8.044 -9.605 -14.476 1.00 32.10 H new ATOM 0 HZ3 LYS A 8 7.729 -11.057 -13.653 1.00 32.10 H new ATOM 117 N CYS A 9 1.845 -8.589 -11.857 1.00 12.12 N ATOM 118 CA CYS A 9 0.803 -9.601 -11.830 1.00 54.02 C ATOM 119 C CYS A 9 1.457 -10.970 -12.024 1.00 44.01 C ATOM 120 O CYS A 9 2.213 -11.171 -12.974 1.00 63.23 O ATOM 121 CB CYS A 9 -0.277 -9.330 -12.880 1.00 44.34 C ATOM 122 SG CYS A 9 -1.705 -10.474 -12.827 1.00 34.42 S ATOM 0 H CYS A 9 2.177 -8.344 -12.790 1.00 12.12 H new ATOM 0 HA CYS A 9 0.294 -9.576 -10.866 1.00 54.02 H new ATOM 0 HB2 CYS A 9 -0.641 -8.311 -12.751 1.00 44.34 H new ATOM 0 HB3 CYS A 9 0.177 -9.384 -13.870 1.00 44.34 H new ATOM 0 HG CYS A 9 -2.406 -10.244 -11.756 1.00 34.42 H new ATOM 127 N GLU A 10 1.144 -11.876 -11.110 1.00 11.54 N ATOM 128 CA GLU A 10 1.693 -13.220 -11.169 1.00 54.31 C ATOM 129 C GLU A 10 0.811 -14.114 -12.043 1.00 25.32 C ATOM 130 O GLU A 10 0.647 -15.300 -11.757 1.00 41.41 O ATOM 131 CB GLU A 10 1.851 -13.809 -9.766 1.00 2.12 C ATOM 132 CG GLU A 10 2.979 -13.111 -9.002 1.00 74.21 C ATOM 133 CD GLU A 10 4.316 -13.277 -9.727 1.00 22.41 C ATOM 134 OE1 GLU A 10 4.462 -14.185 -10.559 1.00 54.22 O ATOM 135 OE2 GLU A 10 5.223 -12.422 -9.400 1.00 4.32 O ATOM 0 H GLU A 10 0.517 -11.706 -10.324 1.00 11.54 H new ATOM 0 HA GLU A 10 2.684 -13.168 -11.619 1.00 54.31 H new ATOM 0 HB2 GLU A 10 0.916 -13.704 -9.216 1.00 2.12 H new ATOM 0 HB3 GLU A 10 2.061 -14.876 -9.837 1.00 2.12 H new ATOM 0 HG2 GLU A 10 2.749 -12.051 -8.894 1.00 74.21 H new ATOM 0 HG3 GLU A 10 3.053 -13.525 -7.996 1.00 74.21 H new ATOM 142 N LEU A 11 0.268 -13.513 -13.091 1.00 32.54 N ATOM 143 CA LEU A 11 -0.593 -14.241 -14.009 1.00 23.14 C ATOM 144 C LEU A 11 -0.268 -13.824 -15.444 1.00 53.54 C ATOM 145 O LEU A 11 0.410 -14.551 -16.167 1.00 25.42 O ATOM 146 CB LEU A 11 -2.063 -14.050 -13.631 1.00 23.14 C ATOM 147 CG LEU A 11 -2.529 -14.772 -12.364 1.00 74.41 C ATOM 148 CD1 LEU A 11 -3.877 -14.228 -11.887 1.00 73.32 C ATOM 149 CD2 LEU A 11 -2.567 -16.287 -12.581 1.00 21.14 C ATOM 0 H LEU A 11 0.407 -12.530 -13.325 1.00 32.54 H new ATOM 0 HA LEU A 11 -0.407 -15.313 -13.938 1.00 23.14 H new ATOM 0 HB2 LEU A 11 -2.250 -12.983 -13.507 1.00 23.14 H new ATOM 0 HB3 LEU A 11 -2.679 -14.387 -14.465 1.00 23.14 H new ATOM 0 HG LEU A 11 -1.805 -14.577 -11.573 1.00 74.41 H new ATOM 0 HD11 LEU A 11 -4.185 -14.758 -10.986 1.00 73.32 H new ATOM 0 HD12 LEU A 11 -3.783 -13.164 -11.668 1.00 73.32 H new ATOM 0 HD13 LEU A 11 -4.625 -14.374 -12.667 1.00 73.32 H new ATOM 0 HD21 LEU A 11 -2.901 -16.777 -11.667 1.00 21.14 H new ATOM 0 HD22 LEU A 11 -3.257 -16.521 -13.391 1.00 21.14 H new ATOM 0 HD23 LEU A 11 -1.570 -16.643 -12.840 1.00 21.14 H new ATOM 161 N CYS A 12 -0.768 -12.654 -15.814 1.00 3.35 N ATOM 162 CA CYS A 12 -0.540 -12.132 -17.150 1.00 45.13 C ATOM 163 C CYS A 12 0.932 -11.729 -17.263 1.00 42.54 C ATOM 164 O CYS A 12 1.601 -12.070 -18.238 1.00 74.51 O ATOM 165 CB CYS A 12 -1.476 -10.965 -17.470 1.00 53.20 C ATOM 166 SG CYS A 12 -1.377 -9.559 -16.303 1.00 41.24 S ATOM 0 H CYS A 12 -1.330 -12.053 -15.211 1.00 3.35 H new ATOM 0 HA CYS A 12 -0.763 -12.903 -17.887 1.00 45.13 H new ATOM 0 HB2 CYS A 12 -1.252 -10.603 -18.473 1.00 53.20 H new ATOM 0 HB3 CYS A 12 -2.501 -11.334 -17.486 1.00 53.20 H new ATOM 0 HG CYS A 12 -1.550 -9.990 -15.089 1.00 41.24 H new ATOM 171 N GLY A 13 1.395 -11.007 -16.253 1.00 35.25 N ATOM 172 CA GLY A 13 2.775 -10.554 -16.226 1.00 73.14 C ATOM 173 C GLY A 13 2.864 -9.052 -16.500 1.00 1.31 C ATOM 174 O GLY A 13 3.764 -8.597 -17.205 1.00 22.34 O ATOM 0 H GLY A 13 0.838 -10.724 -15.447 1.00 35.25 H new ATOM 0 HA2 GLY A 13 3.216 -10.777 -15.254 1.00 73.14 H new ATOM 0 HA3 GLY A 13 3.355 -11.098 -16.971 1.00 73.14 H new ATOM 178 N GLN A 14 1.918 -8.321 -15.928 1.00 13.03 N ATOM 179 CA GLN A 14 1.878 -6.879 -16.102 1.00 15.24 C ATOM 180 C GLN A 14 2.511 -6.182 -14.895 1.00 75.13 C ATOM 181 O GLN A 14 2.291 -6.586 -13.754 1.00 61.23 O ATOM 182 CB GLN A 14 0.445 -6.393 -16.326 1.00 21.31 C ATOM 183 CG GLN A 14 0.354 -4.872 -16.189 1.00 53.40 C ATOM 184 CD GLN A 14 -0.762 -4.308 -17.072 1.00 42.10 C ATOM 185 OE1 GLN A 14 -0.524 -3.654 -18.074 1.00 72.22 O ATOM 186 NE2 GLN A 14 -1.987 -4.595 -16.645 1.00 74.52 N ATOM 0 H GLN A 14 1.173 -8.701 -15.344 1.00 13.03 H new ATOM 0 HA GLN A 14 2.456 -6.623 -16.990 1.00 15.24 H new ATOM 0 HB2 GLN A 14 0.106 -6.693 -17.318 1.00 21.31 H new ATOM 0 HB3 GLN A 14 -0.221 -6.867 -15.605 1.00 21.31 H new ATOM 0 HG2 GLN A 14 0.168 -4.607 -15.148 1.00 53.40 H new ATOM 0 HG3 GLN A 14 1.306 -4.420 -16.467 1.00 53.40 H new ATOM 0 HE21 GLN A 14 -2.115 -5.148 -15.797 1.00 74.52 H new ATOM 0 HE22 GLN A 14 -2.799 -4.263 -17.165 1.00 74.52 H new ATOM 195 N VAL A 15 3.283 -5.146 -15.189 1.00 53.22 N ATOM 196 CA VAL A 15 3.949 -4.388 -14.143 1.00 22.34 C ATOM 197 C VAL A 15 3.460 -2.939 -14.179 1.00 64.31 C ATOM 198 O VAL A 15 3.358 -2.341 -15.249 1.00 32.44 O ATOM 199 CB VAL A 15 5.467 -4.512 -14.292 1.00 72.14 C ATOM 200 CG1 VAL A 15 6.191 -3.726 -13.198 1.00 62.53 C ATOM 201 CG2 VAL A 15 5.900 -5.980 -14.292 1.00 14.13 C ATOM 0 H VAL A 15 3.462 -4.814 -16.137 1.00 53.22 H new ATOM 0 HA VAL A 15 3.699 -4.790 -13.161 1.00 22.34 H new ATOM 0 HB VAL A 15 5.746 -4.081 -15.254 1.00 72.14 H new ATOM 0 HG11 VAL A 15 7.268 -3.831 -13.327 1.00 62.53 H new ATOM 0 HG12 VAL A 15 5.918 -2.673 -13.266 1.00 62.53 H new ATOM 0 HG13 VAL A 15 5.903 -4.113 -12.221 1.00 62.53 H new ATOM 0 HG21 VAL A 15 6.983 -6.040 -14.399 1.00 14.13 H new ATOM 0 HG22 VAL A 15 5.602 -6.447 -13.353 1.00 14.13 H new ATOM 0 HG23 VAL A 15 5.424 -6.500 -15.123 1.00 14.13 H new ATOM 211 N VAL A 16 3.174 -2.415 -12.997 1.00 34.43 N ATOM 212 CA VAL A 16 2.699 -1.047 -12.879 1.00 34.32 C ATOM 213 C VAL A 16 3.330 -0.396 -11.646 1.00 72.44 C ATOM 214 O VAL A 16 3.862 -1.088 -10.778 1.00 53.35 O ATOM 215 CB VAL A 16 1.169 -1.024 -12.850 1.00 22.12 C ATOM 216 CG1 VAL A 16 0.590 -1.348 -14.229 1.00 42.04 C ATOM 217 CG2 VAL A 16 0.626 -1.983 -11.789 1.00 65.43 C ATOM 0 H VAL A 16 3.262 -2.913 -12.111 1.00 34.43 H new ATOM 0 HA VAL A 16 3.003 -0.462 -13.747 1.00 34.32 H new ATOM 0 HB VAL A 16 0.854 -0.015 -12.582 1.00 22.12 H new ATOM 0 HG11 VAL A 16 -0.499 -1.325 -14.181 1.00 42.04 H new ATOM 0 HG12 VAL A 16 0.937 -0.610 -14.952 1.00 42.04 H new ATOM 0 HG13 VAL A 16 0.919 -2.340 -14.538 1.00 42.04 H new ATOM 0 HG21 VAL A 16 -0.463 -1.947 -11.790 1.00 65.43 H new ATOM 0 HG22 VAL A 16 0.956 -2.998 -12.013 1.00 65.43 H new ATOM 0 HG23 VAL A 16 0.998 -1.689 -10.808 1.00 65.43 H new ATOM 227 N LYS A 17 3.249 0.925 -11.607 1.00 40.03 N ATOM 228 CA LYS A 17 3.805 1.676 -10.495 1.00 50.31 C ATOM 229 C LYS A 17 2.669 2.335 -9.711 1.00 14.22 C ATOM 230 O LYS A 17 1.550 2.450 -10.210 1.00 32.51 O ATOM 231 CB LYS A 17 4.863 2.664 -10.991 1.00 52.01 C ATOM 232 CG LYS A 17 5.925 2.915 -9.919 1.00 4.04 C ATOM 233 CD LYS A 17 6.179 4.413 -9.739 1.00 34.11 C ATOM 234 CE LYS A 17 5.490 4.939 -8.478 1.00 44.31 C ATOM 235 NZ LYS A 17 6.017 6.275 -8.118 1.00 72.33 N ATOM 0 H LYS A 17 2.807 1.495 -12.328 1.00 40.03 H new ATOM 0 HA LYS A 17 4.323 1.008 -9.806 1.00 50.31 H new ATOM 0 HB2 LYS A 17 5.336 2.274 -11.892 1.00 52.01 H new ATOM 0 HB3 LYS A 17 4.387 3.606 -11.264 1.00 52.01 H new ATOM 0 HG2 LYS A 17 5.601 2.481 -8.973 1.00 4.04 H new ATOM 0 HG3 LYS A 17 6.853 2.416 -10.198 1.00 4.04 H new ATOM 0 HD2 LYS A 17 7.251 4.599 -9.676 1.00 34.11 H new ATOM 0 HD3 LYS A 17 5.812 4.955 -10.611 1.00 34.11 H new ATOM 0 HE2 LYS A 17 4.414 4.998 -8.642 1.00 44.31 H new ATOM 0 HE3 LYS A 17 5.649 4.244 -7.653 1.00 44.31 H new ATOM 0 HZ1 LYS A 17 5.682 6.536 -7.169 1.00 72.33 H new ATOM 0 HZ2 LYS A 17 7.057 6.251 -8.124 1.00 72.33 H new ATOM 0 HZ3 LYS A 17 5.683 6.977 -8.808 1.00 72.33 H new ATOM 248 N VAL A 18 2.995 2.753 -8.497 1.00 31.20 N ATOM 249 CA VAL A 18 2.015 3.397 -7.639 1.00 10.41 C ATOM 250 C VAL A 18 2.312 4.896 -7.569 1.00 1.20 C ATOM 251 O VAL A 18 3.007 5.353 -6.663 1.00 13.04 O ATOM 252 CB VAL A 18 2.000 2.726 -6.264 1.00 22.43 C ATOM 253 CG1 VAL A 18 1.118 3.502 -5.284 1.00 23.23 C ATOM 254 CG2 VAL A 18 1.549 1.268 -6.371 1.00 41.12 C ATOM 0 H VAL A 18 3.924 2.658 -8.087 1.00 31.20 H new ATOM 0 HA VAL A 18 1.013 3.282 -8.052 1.00 10.41 H new ATOM 0 HB VAL A 18 3.019 2.735 -5.876 1.00 22.43 H new ATOM 0 HG11 VAL A 18 1.125 3.003 -4.315 1.00 23.23 H new ATOM 0 HG12 VAL A 18 1.502 4.516 -5.173 1.00 23.23 H new ATOM 0 HG13 VAL A 18 0.097 3.540 -5.665 1.00 23.23 H new ATOM 0 HG21 VAL A 18 1.547 0.814 -5.380 1.00 41.12 H new ATOM 0 HG22 VAL A 18 0.544 1.228 -6.790 1.00 41.12 H new ATOM 0 HG23 VAL A 18 2.234 0.722 -7.019 1.00 41.12 H new ATOM 264 N LEU A 19 1.773 5.621 -8.538 1.00 70.23 N ATOM 265 CA LEU A 19 1.971 7.059 -8.597 1.00 64.11 C ATOM 266 C LEU A 19 1.269 7.716 -7.407 1.00 43.25 C ATOM 267 O LEU A 19 1.818 8.621 -6.781 1.00 24.14 O ATOM 268 CB LEU A 19 1.525 7.606 -9.955 1.00 74.31 C ATOM 269 CG LEU A 19 2.216 8.888 -10.422 1.00 44.41 C ATOM 270 CD1 LEU A 19 2.950 8.664 -11.745 1.00 70.14 C ATOM 271 CD2 LEU A 19 1.222 10.048 -10.506 1.00 63.21 C ATOM 0 H LEU A 19 1.199 5.239 -9.289 1.00 70.23 H new ATOM 0 HA LEU A 19 3.030 7.302 -8.515 1.00 64.11 H new ATOM 0 HB2 LEU A 19 1.689 6.834 -10.707 1.00 74.31 H new ATOM 0 HB3 LEU A 19 0.451 7.789 -9.916 1.00 74.31 H new ATOM 0 HG LEU A 19 2.966 9.161 -9.680 1.00 44.41 H new ATOM 0 HD11 LEU A 19 3.433 9.591 -12.055 1.00 70.14 H new ATOM 0 HD12 LEU A 19 3.704 7.888 -11.616 1.00 70.14 H new ATOM 0 HD13 LEU A 19 2.237 8.353 -12.509 1.00 70.14 H new ATOM 0 HD21 LEU A 19 1.740 10.947 -10.840 1.00 63.21 H new ATOM 0 HD22 LEU A 19 0.432 9.799 -11.214 1.00 63.21 H new ATOM 0 HD23 LEU A 19 0.785 10.225 -9.523 1.00 63.21 H new ATOM 283 N GLU A 20 0.066 7.236 -7.132 1.00 50.21 N ATOM 284 CA GLU A 20 -0.717 7.766 -6.029 1.00 71.45 C ATOM 285 C GLU A 20 -1.501 6.643 -5.347 1.00 24.33 C ATOM 286 O GLU A 20 -2.349 6.006 -5.969 1.00 32.11 O ATOM 287 CB GLU A 20 -1.655 8.877 -6.506 1.00 20.22 C ATOM 288 CG GLU A 20 -0.889 10.184 -6.725 1.00 33.54 C ATOM 289 CD GLU A 20 -1.618 11.085 -7.724 1.00 31.01 C ATOM 290 OE1 GLU A 20 -1.472 10.904 -8.942 1.00 70.12 O ATOM 291 OE2 GLU A 20 -2.357 12.000 -7.195 1.00 34.40 O ATOM 0 H GLU A 20 -0.386 6.485 -7.654 1.00 50.21 H new ATOM 0 HA GLU A 20 -0.033 8.201 -5.300 1.00 71.45 H new ATOM 0 HB2 GLU A 20 -2.140 8.575 -7.435 1.00 20.22 H new ATOM 0 HB3 GLU A 20 -2.444 9.033 -5.770 1.00 20.22 H new ATOM 0 HG2 GLU A 20 -0.774 10.706 -5.775 1.00 33.54 H new ATOM 0 HG3 GLU A 20 0.114 9.965 -7.092 1.00 33.54 H new ATOM 298 N GLU A 21 -1.187 6.434 -4.077 1.00 35.05 N ATOM 299 CA GLU A 21 -1.852 5.398 -3.303 1.00 42.23 C ATOM 300 C GLU A 21 -3.328 5.747 -3.107 1.00 33.13 C ATOM 301 O GLU A 21 -3.683 6.919 -2.991 1.00 21.14 O ATOM 302 CB GLU A 21 -1.155 5.188 -1.957 1.00 64.32 C ATOM 303 CG GLU A 21 -1.827 4.067 -1.162 1.00 21.34 C ATOM 304 CD GLU A 21 -1.394 4.100 0.306 1.00 41.32 C ATOM 305 OE1 GLU A 21 -0.189 4.125 0.596 1.00 3.43 O ATOM 306 OE2 GLU A 21 -2.361 4.102 1.160 1.00 34.50 O ATOM 0 H GLU A 21 -0.482 6.963 -3.564 1.00 35.05 H new ATOM 0 HA GLU A 21 -1.791 4.461 -3.857 1.00 42.23 H new ATOM 0 HB2 GLU A 21 -0.105 4.944 -2.121 1.00 64.32 H new ATOM 0 HB3 GLU A 21 -1.181 6.113 -1.381 1.00 64.32 H new ATOM 0 HG2 GLU A 21 -2.910 4.169 -1.228 1.00 21.34 H new ATOM 0 HG3 GLU A 21 -1.570 3.102 -1.599 1.00 21.34 H new ATOM 313 N GLY A 22 -4.150 4.708 -3.078 1.00 21.52 N ATOM 314 CA GLY A 22 -5.580 4.889 -2.899 1.00 21.34 C ATOM 315 C GLY A 22 -6.143 3.868 -1.907 1.00 20.05 C ATOM 316 O GLY A 22 -5.449 2.933 -1.514 1.00 25.45 O ATOM 0 H GLY A 22 -3.852 3.737 -3.176 1.00 21.52 H new ATOM 0 HA2 GLY A 22 -5.780 5.899 -2.540 1.00 21.34 H new ATOM 0 HA3 GLY A 22 -6.086 4.786 -3.859 1.00 21.34 H new ATOM 320 N GLY A 23 -7.395 4.084 -1.531 1.00 23.12 N ATOM 321 CA GLY A 23 -8.058 3.194 -0.593 1.00 61.14 C ATOM 322 C GLY A 23 -8.632 1.970 -1.309 1.00 42.15 C ATOM 323 O GLY A 23 -9.787 1.606 -1.096 1.00 73.03 O ATOM 0 H GLY A 23 -7.968 4.862 -1.859 1.00 23.12 H new ATOM 0 HA2 GLY A 23 -7.350 2.874 0.172 1.00 61.14 H new ATOM 0 HA3 GLY A 23 -8.858 3.729 -0.082 1.00 61.14 H new ATOM 327 N GLY A 24 -7.798 1.368 -2.145 1.00 43.33 N ATOM 328 CA GLY A 24 -8.207 0.193 -2.895 1.00 51.41 C ATOM 329 C GLY A 24 -7.003 -0.687 -3.237 1.00 1.33 C ATOM 330 O GLY A 24 -5.860 -0.240 -3.153 1.00 15.41 O ATOM 0 H GLY A 24 -6.840 1.673 -2.319 1.00 43.33 H new ATOM 0 HA2 GLY A 24 -8.928 -0.381 -2.313 1.00 51.41 H new ATOM 0 HA3 GLY A 24 -8.710 0.500 -3.812 1.00 51.41 H new ATOM 334 N THR A 25 -7.301 -1.922 -3.614 1.00 11.23 N ATOM 335 CA THR A 25 -6.257 -2.868 -3.968 1.00 41.10 C ATOM 336 C THR A 25 -6.219 -3.078 -5.483 1.00 13.42 C ATOM 337 O THR A 25 -7.263 -3.118 -6.134 1.00 65.01 O ATOM 338 CB THR A 25 -6.501 -4.158 -3.182 1.00 12.43 C ATOM 339 OG1 THR A 25 -6.065 -3.847 -1.862 1.00 30.22 O ATOM 340 CG2 THR A 25 -5.578 -5.295 -3.622 1.00 23.54 C ATOM 0 H THR A 25 -8.250 -2.289 -3.682 1.00 11.23 H new ATOM 0 HA THR A 25 -5.271 -2.488 -3.699 1.00 41.10 H new ATOM 0 HB THR A 25 -7.539 -4.467 -3.304 1.00 12.43 H new ATOM 0 HG1 THR A 25 -6.189 -4.628 -1.284 1.00 30.22 H new ATOM 0 HG21 THR A 25 -5.793 -6.187 -3.033 1.00 23.54 H new ATOM 0 HG22 THR A 25 -5.743 -5.509 -4.678 1.00 23.54 H new ATOM 0 HG23 THR A 25 -4.540 -5.001 -3.469 1.00 23.54 H new ATOM 348 N LEU A 26 -5.006 -3.205 -6.001 1.00 55.50 N ATOM 349 CA LEU A 26 -4.819 -3.409 -7.427 1.00 32.52 C ATOM 350 C LEU A 26 -5.085 -4.877 -7.767 1.00 22.42 C ATOM 351 O LEU A 26 -4.307 -5.755 -7.394 1.00 74.32 O ATOM 352 CB LEU A 26 -3.437 -2.918 -7.862 1.00 22.33 C ATOM 353 CG LEU A 26 -2.948 -1.624 -7.208 1.00 31.04 C ATOM 354 CD1 LEU A 26 -1.456 -1.410 -7.464 1.00 4.05 C ATOM 355 CD2 LEU A 26 -3.786 -0.429 -7.666 1.00 4.34 C ATOM 0 H LEU A 26 -4.143 -3.171 -5.458 1.00 55.50 H new ATOM 0 HA LEU A 26 -5.536 -2.815 -7.994 1.00 32.52 H new ATOM 0 HB2 LEU A 26 -2.712 -3.704 -7.653 1.00 22.33 H new ATOM 0 HB3 LEU A 26 -3.448 -2.774 -8.942 1.00 22.33 H new ATOM 0 HG LEU A 26 -3.079 -1.715 -6.130 1.00 31.04 H new ATOM 0 HD11 LEU A 26 -1.134 -0.483 -6.988 1.00 4.05 H new ATOM 0 HD12 LEU A 26 -0.892 -2.246 -7.049 1.00 4.05 H new ATOM 0 HD13 LEU A 26 -1.276 -1.348 -8.537 1.00 4.05 H new ATOM 0 HD21 LEU A 26 -3.418 0.478 -7.187 1.00 4.34 H new ATOM 0 HD22 LEU A 26 -3.710 -0.324 -8.748 1.00 4.34 H new ATOM 0 HD23 LEU A 26 -4.828 -0.588 -7.390 1.00 4.34 H new ATOM 367 N VAL A 27 -6.186 -5.100 -8.469 1.00 43.41 N ATOM 368 CA VAL A 27 -6.564 -6.446 -8.863 1.00 3.31 C ATOM 369 C VAL A 27 -6.252 -6.645 -10.348 1.00 23.33 C ATOM 370 O VAL A 27 -6.388 -5.718 -11.144 1.00 42.31 O ATOM 371 CB VAL A 27 -8.034 -6.697 -8.522 1.00 61.41 C ATOM 372 CG1 VAL A 27 -8.582 -7.893 -9.305 1.00 62.03 C ATOM 373 CG2 VAL A 27 -8.223 -6.895 -7.017 1.00 44.03 C ATOM 0 H VAL A 27 -6.829 -4.370 -8.775 1.00 43.41 H new ATOM 0 HA VAL A 27 -5.985 -7.184 -8.308 1.00 3.31 H new ATOM 0 HB VAL A 27 -8.601 -5.814 -8.817 1.00 61.41 H new ATOM 0 HG11 VAL A 27 -9.629 -8.050 -9.044 1.00 62.03 H new ATOM 0 HG12 VAL A 27 -8.500 -7.696 -10.374 1.00 62.03 H new ATOM 0 HG13 VAL A 27 -8.008 -8.785 -9.055 1.00 62.03 H new ATOM 0 HG21 VAL A 27 -9.277 -7.072 -6.803 1.00 44.03 H new ATOM 0 HG22 VAL A 27 -7.637 -7.753 -6.686 1.00 44.03 H new ATOM 0 HG23 VAL A 27 -7.890 -6.002 -6.488 1.00 44.03 H new ATOM 383 N CYS A 28 -5.839 -7.861 -10.674 1.00 53.01 N ATOM 384 CA CYS A 28 -5.506 -8.193 -12.049 1.00 63.50 C ATOM 385 C CYS A 28 -5.640 -9.709 -12.222 1.00 41.55 C ATOM 386 O CYS A 28 -5.065 -10.478 -11.454 1.00 30.24 O ATOM 387 CB CYS A 28 -4.110 -7.697 -12.429 1.00 52.33 C ATOM 388 SG CYS A 28 -3.741 -7.742 -14.221 1.00 63.20 S ATOM 0 H CYS A 28 -5.727 -8.628 -10.010 1.00 53.01 H new ATOM 0 HA CYS A 28 -6.195 -7.688 -12.725 1.00 63.50 H new ATOM 0 HB2 CYS A 28 -3.995 -6.673 -12.074 1.00 52.33 H new ATOM 0 HB3 CYS A 28 -3.370 -8.301 -11.905 1.00 52.33 H new ATOM 0 HG CYS A 28 -2.805 -8.615 -14.450 1.00 63.20 H new ATOM 393 N CYS A 29 -6.401 -10.090 -13.237 1.00 32.11 N ATOM 394 CA CYS A 29 -6.617 -11.499 -13.522 1.00 1.33 C ATOM 395 C CYS A 29 -7.249 -12.147 -12.287 1.00 65.31 C ATOM 396 O CYS A 29 -6.817 -13.214 -11.854 1.00 20.12 O ATOM 397 CB CYS A 29 -5.320 -12.199 -13.933 1.00 54.35 C ATOM 398 SG CYS A 29 -4.467 -11.449 -15.368 1.00 63.44 S ATOM 0 H CYS A 29 -6.876 -9.448 -13.872 1.00 32.11 H new ATOM 0 HA CYS A 29 -7.292 -11.602 -14.371 1.00 1.33 H new ATOM 0 HB2 CYS A 29 -4.638 -12.200 -13.082 1.00 54.35 H new ATOM 0 HB3 CYS A 29 -5.543 -13.241 -14.164 1.00 54.35 H new ATOM 0 HG CYS A 29 -4.159 -10.216 -15.094 1.00 63.44 H new ATOM 403 N GLY A 30 -8.259 -11.474 -11.756 1.00 42.54 N ATOM 404 CA GLY A 30 -8.953 -11.971 -10.580 1.00 55.05 C ATOM 405 C GLY A 30 -7.965 -12.299 -9.459 1.00 33.22 C ATOM 406 O GLY A 30 -8.242 -13.147 -8.612 1.00 21.41 O ATOM 0 H GLY A 30 -8.613 -10.589 -12.118 1.00 42.54 H new ATOM 0 HA2 GLY A 30 -9.668 -11.225 -10.233 1.00 55.05 H new ATOM 0 HA3 GLY A 30 -9.523 -12.863 -10.840 1.00 55.05 H new ATOM 410 N GLU A 31 -6.835 -11.610 -9.489 1.00 3.45 N ATOM 411 CA GLU A 31 -5.805 -11.817 -8.485 1.00 10.33 C ATOM 412 C GLU A 31 -5.371 -10.478 -7.884 1.00 52.24 C ATOM 413 O GLU A 31 -5.609 -9.424 -8.473 1.00 33.14 O ATOM 414 CB GLU A 31 -4.609 -12.567 -9.074 1.00 23.24 C ATOM 415 CG GLU A 31 -3.428 -12.565 -8.101 1.00 20.23 C ATOM 416 CD GLU A 31 -2.265 -13.396 -8.648 1.00 0.42 C ATOM 417 OE1 GLU A 31 -2.482 -14.506 -9.157 1.00 54.52 O ATOM 418 OE2 GLU A 31 -1.102 -12.849 -8.531 1.00 31.43 O ATOM 0 H GLU A 31 -6.609 -10.907 -10.193 1.00 3.45 H new ATOM 0 HA GLU A 31 -6.221 -12.432 -7.687 1.00 10.33 H new ATOM 0 HB2 GLU A 31 -4.895 -13.594 -9.302 1.00 23.24 H new ATOM 0 HB3 GLU A 31 -4.311 -12.103 -10.014 1.00 23.24 H new ATOM 0 HG2 GLU A 31 -3.098 -11.541 -7.927 1.00 20.23 H new ATOM 0 HG3 GLU A 31 -3.745 -12.966 -7.138 1.00 20.23 H new ATOM 425 N ASP A 32 -4.744 -10.563 -6.721 1.00 24.31 N ATOM 426 CA ASP A 32 -4.275 -9.371 -6.035 1.00 22.52 C ATOM 427 C ASP A 32 -2.827 -9.088 -6.443 1.00 61.22 C ATOM 428 O ASP A 32 -1.901 -9.717 -5.933 1.00 63.13 O ATOM 429 CB ASP A 32 -4.309 -9.560 -4.517 1.00 22.10 C ATOM 430 CG ASP A 32 -4.996 -8.435 -3.741 1.00 53.40 C ATOM 431 OD1 ASP A 32 -6.100 -8.010 -4.258 1.00 23.34 O ATOM 432 OD2 ASP A 32 -4.502 -7.986 -2.696 1.00 54.21 O ATOM 0 H ASP A 32 -4.549 -11.439 -6.236 1.00 24.31 H new ATOM 0 HA ASP A 32 -4.930 -8.544 -6.311 1.00 22.52 H new ATOM 0 HB2 ASP A 32 -4.817 -10.498 -4.294 1.00 22.10 H new ATOM 0 HB3 ASP A 32 -3.286 -9.658 -4.155 1.00 22.10 H new ATOM 437 N MET A 33 -2.678 -8.143 -7.359 1.00 41.45 N ATOM 438 CA MET A 33 -1.359 -7.770 -7.842 1.00 14.52 C ATOM 439 C MET A 33 -0.331 -7.801 -6.709 1.00 72.43 C ATOM 440 O MET A 33 -0.578 -7.271 -5.628 1.00 12.05 O ATOM 441 CB MET A 33 -1.414 -6.364 -8.442 1.00 13.32 C ATOM 442 CG MET A 33 -1.663 -6.420 -9.951 1.00 22.24 C ATOM 443 SD MET A 33 -0.562 -5.294 -10.793 1.00 75.30 S ATOM 444 CE MET A 33 -1.535 -3.799 -10.721 1.00 21.13 C ATOM 0 H MET A 33 -3.449 -7.624 -7.780 1.00 41.45 H new ATOM 0 HA MET A 33 -1.055 -8.488 -8.603 1.00 14.52 H new ATOM 0 HB2 MET A 33 -2.206 -5.790 -7.960 1.00 13.32 H new ATOM 0 HB3 MET A 33 -0.477 -5.843 -8.244 1.00 13.32 H new ATOM 0 HG2 MET A 33 -1.508 -7.435 -10.316 1.00 22.24 H new ATOM 0 HG3 MET A 33 -2.699 -6.159 -10.167 1.00 22.24 H new ATOM 0 HE1 MET A 33 -1.607 -3.364 -11.718 1.00 21.13 H new ATOM 0 HE2 MET A 33 -2.534 -4.033 -10.354 1.00 21.13 H new ATOM 0 HE3 MET A 33 -1.058 -3.087 -10.048 1.00 21.13 H new ATOM 454 N VAL A 34 0.799 -8.430 -6.997 1.00 71.22 N ATOM 455 CA VAL A 34 1.866 -8.538 -6.016 1.00 74.21 C ATOM 456 C VAL A 34 2.756 -7.297 -6.098 1.00 21.15 C ATOM 457 O VAL A 34 2.763 -6.600 -7.111 1.00 43.24 O ATOM 458 CB VAL A 34 2.637 -9.843 -6.224 1.00 0.41 C ATOM 459 CG1 VAL A 34 3.384 -10.247 -4.951 1.00 12.11 C ATOM 460 CG2 VAL A 34 1.705 -10.963 -6.692 1.00 22.05 C ATOM 0 H VAL A 34 0.999 -8.870 -7.895 1.00 71.22 H new ATOM 0 HA VAL A 34 1.455 -8.576 -5.007 1.00 74.21 H new ATOM 0 HB VAL A 34 3.376 -9.674 -7.007 1.00 0.41 H new ATOM 0 HG11 VAL A 34 3.924 -11.178 -5.126 1.00 12.11 H new ATOM 0 HG12 VAL A 34 4.091 -9.463 -4.680 1.00 12.11 H new ATOM 0 HG13 VAL A 34 2.670 -10.389 -4.140 1.00 12.11 H new ATOM 0 HG21 VAL A 34 2.279 -11.879 -6.832 1.00 22.05 H new ATOM 0 HG22 VAL A 34 0.932 -11.130 -5.942 1.00 22.05 H new ATOM 0 HG23 VAL A 34 1.240 -10.679 -7.636 1.00 22.05 H new ATOM 470 N LYS A 35 3.486 -7.059 -5.017 1.00 73.22 N ATOM 471 CA LYS A 35 4.378 -5.914 -4.954 1.00 42.43 C ATOM 472 C LYS A 35 5.827 -6.403 -4.931 1.00 43.15 C ATOM 473 O LYS A 35 6.191 -7.240 -4.106 1.00 75.14 O ATOM 474 CB LYS A 35 4.014 -5.014 -3.772 1.00 32.41 C ATOM 475 CG LYS A 35 5.270 -4.521 -3.050 1.00 74.52 C ATOM 476 CD LYS A 35 6.017 -3.487 -3.894 1.00 15.05 C ATOM 477 CE LYS A 35 7.403 -3.203 -3.312 1.00 52.30 C ATOM 478 NZ LYS A 35 8.404 -3.083 -4.395 1.00 0.35 N ATOM 0 H LYS A 35 3.477 -7.640 -4.179 1.00 73.22 H new ATOM 0 HA LYS A 35 4.264 -5.294 -5.843 1.00 42.43 H new ATOM 0 HB2 LYS A 35 3.435 -4.161 -4.125 1.00 32.41 H new ATOM 0 HB3 LYS A 35 3.381 -5.562 -3.074 1.00 32.41 H new ATOM 0 HG2 LYS A 35 4.994 -4.082 -2.091 1.00 74.52 H new ATOM 0 HG3 LYS A 35 5.926 -5.365 -2.837 1.00 74.52 H new ATOM 0 HD2 LYS A 35 6.116 -3.850 -4.917 1.00 15.05 H new ATOM 0 HD3 LYS A 35 5.441 -2.563 -3.938 1.00 15.05 H new ATOM 0 HE2 LYS A 35 7.377 -2.283 -2.728 1.00 52.30 H new ATOM 0 HE3 LYS A 35 7.689 -4.004 -2.631 1.00 52.30 H new ATOM 0 HZ1 LYS A 35 9.317 -3.457 -4.067 1.00 0.35 H new ATOM 0 HZ2 LYS A 35 8.086 -3.625 -5.224 1.00 0.35 H new ATOM 0 HZ3 LYS A 35 8.514 -2.083 -4.657 1.00 0.35 H new ATOM 491 N GLN A 36 6.617 -5.860 -5.847 1.00 55.10 N ATOM 492 CA GLN A 36 8.018 -6.231 -5.941 1.00 70.13 C ATOM 493 C GLN A 36 8.746 -5.893 -4.639 1.00 4.41 C ATOM 494 O GLN A 36 9.974 -5.933 -4.581 1.00 4.20 O ATOM 495 CB GLN A 36 8.686 -5.548 -7.136 1.00 65.21 C ATOM 496 CG GLN A 36 7.847 -5.717 -8.404 1.00 71.34 C ATOM 497 CD GLN A 36 7.766 -7.189 -8.816 1.00 52.32 C ATOM 498 OE1 GLN A 36 8.711 -7.771 -9.324 1.00 14.52 O ATOM 499 NE2 GLN A 36 6.589 -7.755 -8.569 1.00 53.55 N ATOM 0 H GLN A 36 6.313 -5.166 -6.530 1.00 55.10 H new ATOM 0 HA GLN A 36 8.079 -7.308 -6.098 1.00 70.13 H new ATOM 0 HB2 GLN A 36 8.822 -4.487 -6.924 1.00 65.21 H new ATOM 0 HB3 GLN A 36 9.678 -5.971 -7.293 1.00 65.21 H new ATOM 0 HG2 GLN A 36 6.843 -5.327 -8.235 1.00 71.34 H new ATOM 0 HG3 GLN A 36 8.284 -5.132 -9.214 1.00 71.34 H new ATOM 0 HE21 GLN A 36 5.841 -7.210 -8.141 1.00 53.55 H new ATOM 0 HE22 GLN A 36 6.434 -8.735 -8.807 1.00 53.55 H new ATOM 548 N GLY B 4 4.535 3.154 -20.876 1.00 44.01 N ATOM 549 CA GLY B 4 4.587 4.553 -20.485 1.00 72.55 C ATOM 550 C GLY B 4 3.178 5.127 -20.318 1.00 31.01 C ATOM 551 O GLY B 4 2.996 6.344 -20.326 1.00 74.22 O ATOM 0 HA2 GLY B 4 5.138 4.653 -19.550 1.00 72.55 H new ATOM 0 HA3 GLY B 4 5.130 5.125 -21.237 1.00 72.55 H new ATOM 555 N ASP B 5 2.219 4.225 -20.171 1.00 32.12 N ATOM 556 CA ASP B 5 0.833 4.627 -20.002 1.00 31.34 C ATOM 557 C ASP B 5 0.531 4.786 -18.510 1.00 41.23 C ATOM 558 O ASP B 5 1.104 4.084 -17.679 1.00 12.22 O ATOM 559 CB ASP B 5 -0.120 3.572 -20.567 1.00 23.33 C ATOM 560 CG ASP B 5 -0.298 3.608 -22.086 1.00 42.50 C ATOM 561 OD1 ASP B 5 0.396 4.354 -22.793 1.00 44.50 O ATOM 562 OD2 ASP B 5 -1.208 2.819 -22.548 1.00 25.43 O ATOM 0 H ASP B 5 2.374 3.217 -20.165 1.00 32.12 H new ATOM 0 HA ASP B 5 0.687 5.567 -20.535 1.00 31.34 H new ATOM 0 HB2 ASP B 5 0.245 2.585 -20.282 1.00 23.33 H new ATOM 0 HB3 ASP B 5 -1.096 3.698 -20.099 1.00 23.33 H new ATOM 567 N VAL B 6 -0.369 5.714 -18.218 1.00 12.11 N ATOM 568 CA VAL B 6 -0.754 5.975 -16.841 1.00 50.31 C ATOM 569 C VAL B 6 -2.249 5.693 -16.673 1.00 24.32 C ATOM 570 O VAL B 6 -3.047 6.013 -17.551 1.00 11.32 O ATOM 571 CB VAL B 6 -0.368 7.403 -16.451 1.00 42.43 C ATOM 572 CG1 VAL B 6 -1.314 7.954 -15.383 1.00 0.24 C ATOM 573 CG2 VAL B 6 1.087 7.469 -15.981 1.00 73.54 C ATOM 0 H VAL B 6 -0.842 6.294 -18.911 1.00 12.11 H new ATOM 0 HA VAL B 6 -0.219 5.311 -16.162 1.00 50.31 H new ATOM 0 HB VAL B 6 -0.462 8.029 -17.338 1.00 42.43 H new ATOM 0 HG11 VAL B 6 -1.017 8.970 -15.124 1.00 0.24 H new ATOM 0 HG12 VAL B 6 -2.334 7.961 -15.768 1.00 0.24 H new ATOM 0 HG13 VAL B 6 -1.266 7.324 -14.495 1.00 0.24 H new ATOM 0 HG21 VAL B 6 1.336 8.495 -15.710 1.00 73.54 H new ATOM 0 HG22 VAL B 6 1.219 6.822 -15.114 1.00 73.54 H new ATOM 0 HG23 VAL B 6 1.744 7.137 -16.784 1.00 73.54 H new ATOM 583 N TYR B 7 -2.581 5.095 -15.537 1.00 3.30 N ATOM 584 CA TYR B 7 -3.965 4.766 -15.242 1.00 24.23 C ATOM 585 C TYR B 7 -4.350 5.228 -13.835 1.00 72.21 C ATOM 586 O TYR B 7 -3.660 4.915 -12.865 1.00 34.30 O ATOM 587 CB TYR B 7 -4.059 3.241 -15.310 1.00 21.33 C ATOM 588 CG TYR B 7 -4.487 2.704 -16.677 1.00 60.12 C ATOM 589 CD1 TYR B 7 -3.677 2.896 -17.777 1.00 62.23 C ATOM 590 CD2 TYR B 7 -5.682 2.027 -16.809 1.00 41.44 C ATOM 591 CE1 TYR B 7 -4.079 2.390 -19.065 1.00 12.34 C ATOM 592 CE2 TYR B 7 -6.084 1.522 -18.097 1.00 34.03 C ATOM 593 CZ TYR B 7 -5.263 1.728 -19.161 1.00 32.21 C ATOM 594 OH TYR B 7 -5.643 1.250 -20.376 1.00 42.53 O ATOM 0 H TYR B 7 -1.915 4.830 -14.811 1.00 3.30 H new ATOM 0 HA TYR B 7 -4.636 5.258 -15.947 1.00 24.23 H new ATOM 0 HB2 TYR B 7 -3.089 2.816 -15.051 1.00 21.33 H new ATOM 0 HB3 TYR B 7 -4.769 2.897 -14.558 1.00 21.33 H new ATOM 0 HD1 TYR B 7 -2.742 3.426 -17.673 1.00 62.23 H new ATOM 0 HD2 TYR B 7 -6.315 1.876 -15.947 1.00 41.44 H new ATOM 0 HE1 TYR B 7 -3.454 2.533 -19.934 1.00 12.34 H new ATOM 0 HE2 TYR B 7 -7.017 0.991 -18.215 1.00 34.03 H new ATOM 0 HH TYR B 7 -6.509 0.799 -20.294 1.00 42.53 H new ATOM 604 N LYS B 8 -5.450 5.963 -13.768 1.00 11.24 N ATOM 605 CA LYS B 8 -5.935 6.470 -12.496 1.00 2.05 C ATOM 606 C LYS B 8 -7.401 6.070 -12.318 1.00 3.21 C ATOM 607 O LYS B 8 -8.077 5.729 -13.286 1.00 2.41 O ATOM 608 CB LYS B 8 -5.691 7.977 -12.391 1.00 40.13 C ATOM 609 CG LYS B 8 -6.626 8.614 -11.362 1.00 14.35 C ATOM 610 CD LYS B 8 -6.369 10.117 -11.242 1.00 41.33 C ATOM 611 CE LYS B 8 -6.476 10.578 -9.788 1.00 13.44 C ATOM 612 NZ LYS B 8 -5.854 11.911 -9.620 1.00 15.13 N ATOM 0 H LYS B 8 -6.019 6.220 -14.574 1.00 11.24 H new ATOM 0 HA LYS B 8 -5.380 6.023 -11.671 1.00 2.05 H new ATOM 0 HB2 LYS B 8 -4.654 8.162 -12.109 1.00 40.13 H new ATOM 0 HB3 LYS B 8 -5.845 8.442 -13.365 1.00 40.13 H new ATOM 0 HG2 LYS B 8 -7.663 8.441 -11.651 1.00 14.35 H new ATOM 0 HG3 LYS B 8 -6.482 8.139 -10.392 1.00 14.35 H new ATOM 0 HD2 LYS B 8 -5.378 10.352 -11.629 1.00 41.33 H new ATOM 0 HD3 LYS B 8 -7.088 10.662 -11.854 1.00 41.33 H new ATOM 0 HE2 LYS B 8 -7.523 10.619 -9.489 1.00 13.44 H new ATOM 0 HE3 LYS B 8 -5.986 9.856 -9.134 1.00 13.44 H new ATOM 0 HZ1 LYS B 8 -5.935 12.209 -8.627 1.00 15.13 H new ATOM 0 HZ2 LYS B 8 -4.850 11.861 -9.886 1.00 15.13 H new ATOM 0 HZ3 LYS B 8 -6.340 12.600 -10.229 1.00 15.13 H new ATOM 625 N CYS B 9 -7.848 6.125 -11.071 1.00 54.44 N ATOM 626 CA CYS B 9 -9.222 5.773 -10.754 1.00 54.00 C ATOM 627 C CYS B 9 -10.014 7.065 -10.548 1.00 53.31 C ATOM 628 O CYS B 9 -9.432 8.143 -10.436 1.00 43.13 O ATOM 629 CB CYS B 9 -9.303 4.853 -9.534 1.00 43.31 C ATOM 630 SG CYS B 9 -10.953 4.117 -9.235 1.00 24.41 S ATOM 0 H CYS B 9 -7.284 6.408 -10.270 1.00 54.44 H new ATOM 0 HA CYS B 9 -9.656 5.210 -11.581 1.00 54.00 H new ATOM 0 HB2 CYS B 9 -8.578 4.048 -9.655 1.00 43.31 H new ATOM 0 HB3 CYS B 9 -9.007 5.418 -8.650 1.00 43.31 H new ATOM 0 HG CYS B 9 -10.840 2.826 -9.129 1.00 24.41 H new ATOM 635 N GLU B 10 -11.329 6.915 -10.502 1.00 75.31 N ATOM 636 CA GLU B 10 -12.207 8.057 -10.311 1.00 75.42 C ATOM 637 C GLU B 10 -12.805 8.037 -8.903 1.00 55.54 C ATOM 638 O GLU B 10 -13.338 9.043 -8.436 1.00 43.42 O ATOM 639 CB GLU B 10 -13.308 8.086 -11.374 1.00 52.13 C ATOM 640 CG GLU B 10 -12.848 7.397 -12.660 1.00 45.11 C ATOM 641 CD GLU B 10 -13.621 7.923 -13.871 1.00 20.05 C ATOM 642 OE1 GLU B 10 -13.140 8.996 -14.401 1.00 63.32 O ATOM 643 OE2 GLU B 10 -14.630 7.322 -14.271 1.00 22.03 O ATOM 0 H GLU B 10 -11.808 6.019 -10.594 1.00 75.31 H new ATOM 0 HA GLU B 10 -11.617 8.967 -10.421 1.00 75.42 H new ATOM 0 HB2 GLU B 10 -14.201 7.591 -10.991 1.00 52.13 H new ATOM 0 HB3 GLU B 10 -13.583 9.118 -11.589 1.00 52.13 H new ATOM 0 HG2 GLU B 10 -11.781 7.565 -12.805 1.00 45.11 H new ATOM 0 HG3 GLU B 10 -12.993 6.320 -12.572 1.00 45.11 H new ATOM 650 N LEU B 11 -12.698 6.881 -8.266 1.00 3.15 N ATOM 651 CA LEU B 11 -13.220 6.717 -6.920 1.00 73.42 C ATOM 652 C LEU B 11 -12.076 6.845 -5.913 1.00 11.52 C ATOM 653 O LEU B 11 -11.931 7.879 -5.260 1.00 74.42 O ATOM 654 CB LEU B 11 -13.997 5.404 -6.803 1.00 32.12 C ATOM 655 CG LEU B 11 -14.822 5.002 -8.028 1.00 33.44 C ATOM 656 CD1 LEU B 11 -15.575 3.693 -7.776 1.00 22.13 C ATOM 657 CD2 LEU B 11 -15.763 6.132 -8.449 1.00 21.22 C ATOM 0 H LEU B 11 -12.257 6.048 -8.657 1.00 3.15 H new ATOM 0 HA LEU B 11 -13.936 7.507 -6.691 1.00 73.42 H new ATOM 0 HB2 LEU B 11 -13.289 4.604 -6.588 1.00 32.12 H new ATOM 0 HB3 LEU B 11 -14.667 5.476 -5.946 1.00 32.12 H new ATOM 0 HG LEU B 11 -14.138 4.826 -8.858 1.00 33.44 H new ATOM 0 HD11 LEU B 11 -16.153 3.430 -8.662 1.00 22.13 H new ATOM 0 HD12 LEU B 11 -14.861 2.898 -7.559 1.00 22.13 H new ATOM 0 HD13 LEU B 11 -16.248 3.818 -6.927 1.00 22.13 H new ATOM 0 HD21 LEU B 11 -16.338 5.821 -9.321 1.00 21.22 H new ATOM 0 HD22 LEU B 11 -16.444 6.363 -7.630 1.00 21.22 H new ATOM 0 HD23 LEU B 11 -15.179 7.019 -8.696 1.00 21.22 H new ATOM 669 N CYS B 12 -11.291 5.783 -5.818 1.00 31.52 N ATOM 670 CA CYS B 12 -10.163 5.764 -4.902 1.00 12.15 C ATOM 671 C CYS B 12 -9.193 6.873 -5.311 1.00 12.52 C ATOM 672 O CYS B 12 -8.482 7.424 -4.471 1.00 74.52 O ATOM 673 CB CYS B 12 -9.483 4.393 -4.870 1.00 40.33 C ATOM 674 SG CYS B 12 -9.005 3.736 -6.509 1.00 53.00 S ATOM 0 H CYS B 12 -11.414 4.928 -6.361 1.00 31.52 H new ATOM 0 HA CYS B 12 -10.513 5.946 -3.886 1.00 12.15 H new ATOM 0 HB2 CYS B 12 -8.591 4.460 -4.247 1.00 40.33 H new ATOM 0 HB3 CYS B 12 -10.155 3.681 -4.390 1.00 40.33 H new ATOM 0 HG CYS B 12 -10.025 3.791 -7.313 1.00 53.00 H new ATOM 679 N GLY B 13 -9.195 7.170 -6.603 1.00 2.32 N ATOM 680 CA GLY B 13 -8.323 8.204 -7.133 1.00 42.43 C ATOM 681 C GLY B 13 -6.868 7.731 -7.170 1.00 13.02 C ATOM 682 O GLY B 13 -5.947 8.545 -7.169 1.00 22.12 O ATOM 0 H GLY B 13 -9.786 6.713 -7.297 1.00 2.32 H new ATOM 0 HA2 GLY B 13 -8.646 8.477 -8.138 1.00 42.43 H new ATOM 0 HA3 GLY B 13 -8.402 9.101 -6.519 1.00 42.43 H new ATOM 686 N GLN B 14 -6.708 6.416 -7.200 1.00 74.54 N ATOM 687 CA GLN B 14 -5.381 5.824 -7.236 1.00 73.14 C ATOM 688 C GLN B 14 -4.775 5.966 -8.634 1.00 22.11 C ATOM 689 O GLN B 14 -5.453 5.735 -9.635 1.00 1.53 O ATOM 690 CB GLN B 14 -5.423 4.357 -6.803 1.00 13.10 C ATOM 691 CG GLN B 14 -4.073 3.678 -7.036 1.00 31.32 C ATOM 692 CD GLN B 14 -3.706 2.769 -5.860 1.00 52.11 C ATOM 693 OE1 GLN B 14 -2.731 2.983 -5.158 1.00 22.20 O ATOM 694 NE2 GLN B 14 -4.538 1.747 -5.686 1.00 54.44 N ATOM 0 H GLN B 14 -7.475 5.744 -7.200 1.00 74.54 H new ATOM 0 HA GLN B 14 -4.746 6.359 -6.530 1.00 73.14 H new ATOM 0 HB2 GLN B 14 -5.689 4.293 -5.748 1.00 13.10 H new ATOM 0 HB3 GLN B 14 -6.199 3.832 -7.360 1.00 13.10 H new ATOM 0 HG2 GLN B 14 -4.110 3.093 -7.955 1.00 31.32 H new ATOM 0 HG3 GLN B 14 -3.300 4.434 -7.171 1.00 31.32 H new ATOM 0 HE21 GLN B 14 -5.335 1.627 -6.310 1.00 54.44 H new ATOM 0 HE22 GLN B 14 -4.379 1.083 -4.928 1.00 54.44 H new ATOM 703 N VAL B 15 -3.506 6.343 -8.657 1.00 43.34 N ATOM 704 CA VAL B 15 -2.801 6.518 -9.916 1.00 5.24 C ATOM 705 C VAL B 15 -1.626 5.539 -9.978 1.00 31.00 C ATOM 706 O VAL B 15 -0.882 5.394 -9.010 1.00 34.01 O ATOM 707 CB VAL B 15 -2.370 7.978 -10.076 1.00 22.40 C ATOM 708 CG1 VAL B 15 -1.716 8.210 -11.439 1.00 64.20 C ATOM 709 CG2 VAL B 15 -3.554 8.924 -9.868 1.00 10.41 C ATOM 0 H VAL B 15 -2.947 6.532 -7.825 1.00 43.34 H new ATOM 0 HA VAL B 15 -3.458 6.292 -10.756 1.00 5.24 H new ATOM 0 HB VAL B 15 -1.628 8.195 -9.307 1.00 22.40 H new ATOM 0 HG11 VAL B 15 -1.419 9.255 -11.527 1.00 64.20 H new ATOM 0 HG12 VAL B 15 -0.836 7.574 -11.533 1.00 64.20 H new ATOM 0 HG13 VAL B 15 -2.426 7.967 -12.229 1.00 64.20 H new ATOM 0 HG21 VAL B 15 -3.221 9.955 -9.987 1.00 10.41 H new ATOM 0 HG22 VAL B 15 -4.328 8.705 -10.604 1.00 10.41 H new ATOM 0 HG23 VAL B 15 -3.958 8.787 -8.865 1.00 10.41 H new ATOM 719 N VAL B 16 -1.498 4.891 -11.126 1.00 41.22 N ATOM 720 CA VAL B 16 -0.427 3.929 -11.327 1.00 72.15 C ATOM 721 C VAL B 16 0.109 4.060 -12.755 1.00 11.45 C ATOM 722 O VAL B 16 -0.543 4.651 -13.615 1.00 3.44 O ATOM 723 CB VAL B 16 -0.923 2.519 -11.003 1.00 33.03 C ATOM 724 CG1 VAL B 16 -1.110 2.337 -9.495 1.00 12.03 C ATOM 725 CG2 VAL B 16 -2.216 2.205 -11.758 1.00 13.25 C ATOM 0 H VAL B 16 -2.118 5.013 -11.927 1.00 41.22 H new ATOM 0 HA VAL B 16 0.401 4.132 -10.648 1.00 72.15 H new ATOM 0 HB VAL B 16 -0.162 1.812 -11.334 1.00 33.03 H new ATOM 0 HG11 VAL B 16 -1.463 1.326 -9.292 1.00 12.03 H new ATOM 0 HG12 VAL B 16 -0.158 2.498 -8.988 1.00 12.03 H new ATOM 0 HG13 VAL B 16 -1.842 3.057 -9.130 1.00 12.03 H new ATOM 0 HG21 VAL B 16 -2.547 1.197 -11.509 1.00 13.25 H new ATOM 0 HG22 VAL B 16 -2.987 2.920 -11.472 1.00 13.25 H new ATOM 0 HG23 VAL B 16 -2.037 2.274 -12.831 1.00 13.25 H new ATOM 735 N LYS B 17 1.291 3.499 -12.963 1.00 10.32 N ATOM 736 CA LYS B 17 1.922 3.546 -14.270 1.00 14.32 C ATOM 737 C LYS B 17 1.965 2.135 -14.862 1.00 4.34 C ATOM 738 O LYS B 17 1.857 1.150 -14.134 1.00 53.20 O ATOM 739 CB LYS B 17 3.294 4.218 -14.180 1.00 21.14 C ATOM 740 CG LYS B 17 4.272 3.605 -15.185 1.00 14.35 C ATOM 741 CD LYS B 17 4.067 4.199 -16.580 1.00 72.20 C ATOM 742 CE LYS B 17 5.176 5.197 -16.919 1.00 72.10 C ATOM 743 NZ LYS B 17 4.596 6.468 -17.409 1.00 11.01 N ATOM 0 H LYS B 17 1.828 3.009 -12.248 1.00 10.32 H new ATOM 0 HA LYS B 17 1.337 4.161 -14.953 1.00 14.32 H new ATOM 0 HB2 LYS B 17 3.193 5.286 -14.371 1.00 21.14 H new ATOM 0 HB3 LYS B 17 3.690 4.111 -13.170 1.00 21.14 H new ATOM 0 HG2 LYS B 17 5.296 3.783 -14.857 1.00 14.35 H new ATOM 0 HG3 LYS B 17 4.132 2.525 -15.222 1.00 14.35 H new ATOM 0 HD2 LYS B 17 4.053 3.400 -17.321 1.00 72.20 H new ATOM 0 HD3 LYS B 17 3.098 4.696 -16.629 1.00 72.20 H new ATOM 0 HE2 LYS B 17 5.787 5.385 -16.036 1.00 72.10 H new ATOM 0 HE3 LYS B 17 5.835 4.774 -17.678 1.00 72.10 H new ATOM 0 HZ1 LYS B 17 5.275 6.939 -18.040 1.00 11.01 H new ATOM 0 HZ2 LYS B 17 3.718 6.271 -17.931 1.00 11.01 H new ATOM 0 HZ3 LYS B 17 4.386 7.088 -16.601 1.00 11.01 H new ATOM 756 N VAL B 18 2.126 2.085 -16.176 1.00 24.33 N ATOM 757 CA VAL B 18 2.186 0.811 -16.872 1.00 62.04 C ATOM 758 C VAL B 18 3.634 0.518 -17.268 1.00 4.24 C ATOM 759 O VAL B 18 4.057 0.841 -18.376 1.00 64.33 O ATOM 760 CB VAL B 18 1.231 0.824 -18.068 1.00 65.14 C ATOM 761 CG1 VAL B 18 1.584 -0.284 -19.064 1.00 24.44 C ATOM 762 CG2 VAL B 18 -0.223 0.707 -17.610 1.00 74.42 C ATOM 0 H VAL B 18 2.217 2.905 -16.776 1.00 24.33 H new ATOM 0 HA VAL B 18 1.858 0.003 -16.218 1.00 62.04 H new ATOM 0 HB VAL B 18 1.345 1.781 -18.577 1.00 65.14 H new ATOM 0 HG11 VAL B 18 0.890 -0.253 -19.904 1.00 24.44 H new ATOM 0 HG12 VAL B 18 2.601 -0.136 -19.427 1.00 24.44 H new ATOM 0 HG13 VAL B 18 1.512 -1.253 -18.570 1.00 24.44 H new ATOM 0 HG21 VAL B 18 -0.880 0.719 -18.479 1.00 74.42 H new ATOM 0 HG22 VAL B 18 -0.359 -0.227 -17.065 1.00 74.42 H new ATOM 0 HG23 VAL B 18 -0.468 1.546 -16.959 1.00 74.42 H new ATOM 772 N LEU B 19 4.356 -0.091 -16.337 1.00 65.11 N ATOM 773 CA LEU B 19 5.749 -0.431 -16.574 1.00 74.34 C ATOM 774 C LEU B 19 5.830 -1.493 -17.673 1.00 63.15 C ATOM 775 O LEU B 19 6.695 -1.423 -18.546 1.00 35.33 O ATOM 776 CB LEU B 19 6.429 -0.846 -15.268 1.00 15.40 C ATOM 777 CG LEU B 19 7.525 0.092 -14.755 1.00 74.35 C ATOM 778 CD1 LEU B 19 8.682 0.179 -15.753 1.00 14.10 C ATOM 779 CD2 LEU B 19 6.953 1.470 -14.418 1.00 73.31 C ATOM 0 H LEU B 19 4.002 -0.357 -15.418 1.00 65.11 H new ATOM 0 HA LEU B 19 6.298 0.440 -16.930 1.00 74.34 H new ATOM 0 HB2 LEU B 19 5.665 -0.936 -14.496 1.00 15.40 H new ATOM 0 HB3 LEU B 19 6.861 -1.837 -15.406 1.00 15.40 H new ATOM 0 HG LEU B 19 7.927 -0.324 -13.831 1.00 74.35 H new ATOM 0 HD11 LEU B 19 9.447 0.851 -15.365 1.00 14.10 H new ATOM 0 HD12 LEU B 19 9.111 -0.812 -15.900 1.00 14.10 H new ATOM 0 HD13 LEU B 19 8.313 0.560 -16.705 1.00 14.10 H new ATOM 0 HD21 LEU B 19 7.752 2.117 -14.056 1.00 73.31 H new ATOM 0 HD22 LEU B 19 6.508 1.908 -15.312 1.00 73.31 H new ATOM 0 HD23 LEU B 19 6.190 1.368 -13.646 1.00 73.31 H new ATOM 791 N GLU B 20 4.919 -2.451 -17.595 1.00 14.42 N ATOM 792 CA GLU B 20 4.876 -3.526 -18.572 1.00 45.34 C ATOM 793 C GLU B 20 3.428 -3.928 -18.856 1.00 71.14 C ATOM 794 O GLU B 20 2.796 -4.600 -18.042 1.00 53.43 O ATOM 795 CB GLU B 20 5.697 -4.727 -18.102 1.00 65.23 C ATOM 796 CG GLU B 20 7.192 -4.497 -18.338 1.00 51.13 C ATOM 797 CD GLU B 20 7.945 -4.380 -17.012 1.00 50.11 C ATOM 798 OE1 GLU B 20 8.324 -5.403 -16.422 1.00 65.11 O ATOM 799 OE2 GLU B 20 8.133 -3.173 -16.596 1.00 23.33 O ATOM 0 H GLU B 20 4.204 -2.506 -16.870 1.00 14.42 H new ATOM 0 HA GLU B 20 5.320 -3.165 -19.500 1.00 45.34 H new ATOM 0 HB2 GLU B 20 5.516 -4.903 -17.042 1.00 65.23 H new ATOM 0 HB3 GLU B 20 5.375 -5.622 -18.634 1.00 65.23 H new ATOM 0 HG2 GLU B 20 7.603 -5.321 -18.922 1.00 51.13 H new ATOM 0 HG3 GLU B 20 7.336 -3.589 -18.923 1.00 51.13 H new ATOM 806 N GLU B 21 2.944 -3.501 -20.013 1.00 64.34 N ATOM 807 CA GLU B 21 1.581 -3.809 -20.415 1.00 3.02 C ATOM 808 C GLU B 21 1.355 -5.322 -20.407 1.00 44.01 C ATOM 809 O GLU B 21 2.297 -6.095 -20.578 1.00 71.12 O ATOM 810 CB GLU B 21 1.267 -3.214 -21.788 1.00 53.23 C ATOM 811 CG GLU B 21 2.077 -3.909 -22.885 1.00 14.22 C ATOM 812 CD GLU B 21 1.940 -3.171 -24.218 1.00 43.23 C ATOM 813 OE1 GLU B 21 1.000 -2.382 -24.396 1.00 72.24 O ATOM 814 OE2 GLU B 21 2.854 -3.440 -25.087 1.00 45.33 O ATOM 0 H GLU B 21 3.471 -2.944 -20.686 1.00 64.34 H new ATOM 0 HA GLU B 21 0.899 -3.356 -19.696 1.00 3.02 H new ATOM 0 HB2 GLU B 21 0.202 -3.316 -21.997 1.00 53.23 H new ATOM 0 HB3 GLU B 21 1.491 -2.147 -21.786 1.00 53.23 H new ATOM 0 HG2 GLU B 21 3.127 -3.952 -22.595 1.00 14.22 H new ATOM 0 HG3 GLU B 21 1.735 -4.938 -22.998 1.00 14.22 H new ATOM 821 N GLY B 22 0.101 -5.700 -20.207 1.00 1.23 N ATOM 822 CA GLY B 22 -0.261 -7.107 -20.175 1.00 25.01 C ATOM 823 C GLY B 22 -1.619 -7.338 -20.839 1.00 60.45 C ATOM 824 O GLY B 22 -2.114 -6.478 -21.566 1.00 1.33 O ATOM 0 H GLY B 22 -0.677 -5.056 -20.065 1.00 1.23 H new ATOM 0 HA2 GLY B 22 0.502 -7.694 -20.686 1.00 25.01 H new ATOM 0 HA3 GLY B 22 -0.293 -7.455 -19.142 1.00 25.01 H new ATOM 828 N GLY B 23 -2.184 -8.506 -20.567 1.00 51.13 N ATOM 829 CA GLY B 23 -3.476 -8.861 -21.130 1.00 64.42 C ATOM 830 C GLY B 23 -4.505 -9.105 -20.026 1.00 33.41 C ATOM 831 O GLY B 23 -5.129 -10.165 -19.976 1.00 3.21 O ATOM 0 H GLY B 23 -1.771 -9.218 -19.965 1.00 51.13 H new ATOM 0 HA2 GLY B 23 -3.823 -8.062 -21.786 1.00 64.42 H new ATOM 0 HA3 GLY B 23 -3.376 -9.756 -21.744 1.00 64.42 H new ATOM 835 N GLY B 24 -4.653 -8.108 -19.167 1.00 12.22 N ATOM 836 CA GLY B 24 -5.598 -8.200 -18.067 1.00 24.23 C ATOM 837 C GLY B 24 -6.287 -6.856 -17.820 1.00 61.31 C ATOM 838 O GLY B 24 -6.309 -5.996 -18.699 1.00 23.32 O ATOM 0 H GLY B 24 -4.134 -7.231 -19.210 1.00 12.22 H new ATOM 0 HA2 GLY B 24 -6.346 -8.961 -18.289 1.00 24.23 H new ATOM 0 HA3 GLY B 24 -5.079 -8.518 -17.163 1.00 24.23 H new ATOM 842 N THR B 25 -6.832 -6.718 -16.621 1.00 23.33 N ATOM 843 CA THR B 25 -7.519 -5.494 -16.248 1.00 50.01 C ATOM 844 C THR B 25 -7.035 -5.005 -14.881 1.00 60.12 C ATOM 845 O THR B 25 -6.639 -5.806 -14.036 1.00 62.31 O ATOM 846 CB THR B 25 -9.025 -5.763 -16.299 1.00 2.43 C ATOM 847 OG1 THR B 25 -9.346 -5.676 -17.685 1.00 32.14 O ATOM 848 CG2 THR B 25 -9.842 -4.640 -15.655 1.00 45.24 C ATOM 0 H THR B 25 -6.812 -7.434 -15.895 1.00 23.33 H new ATOM 0 HA THR B 25 -7.294 -4.686 -16.945 1.00 50.01 H new ATOM 0 HB THR B 25 -9.243 -6.705 -15.796 1.00 2.43 H new ATOM 0 HG1 THR B 25 -10.304 -5.839 -17.810 1.00 32.14 H new ATOM 0 HG21 THR B 25 -10.903 -4.880 -15.718 1.00 45.24 H new ATOM 0 HG22 THR B 25 -9.555 -4.535 -14.609 1.00 45.24 H new ATOM 0 HG23 THR B 25 -9.650 -3.704 -16.179 1.00 45.24 H new ATOM 856 N LEU B 26 -7.083 -3.692 -14.707 1.00 32.12 N ATOM 857 CA LEU B 26 -6.655 -3.087 -13.457 1.00 62.20 C ATOM 858 C LEU B 26 -7.885 -2.693 -12.638 1.00 30.22 C ATOM 859 O LEU B 26 -8.341 -1.554 -12.705 1.00 14.50 O ATOM 860 CB LEU B 26 -5.697 -1.925 -13.725 1.00 71.23 C ATOM 861 CG LEU B 26 -4.581 -2.195 -14.737 1.00 63.23 C ATOM 862 CD1 LEU B 26 -3.869 -0.898 -15.127 1.00 52.23 C ATOM 863 CD2 LEU B 26 -3.605 -3.248 -14.208 1.00 62.11 C ATOM 0 H LEU B 26 -7.412 -3.031 -15.411 1.00 32.12 H new ATOM 0 HA LEU B 26 -6.091 -3.804 -12.860 1.00 62.20 H new ATOM 0 HB2 LEU B 26 -6.280 -1.073 -14.075 1.00 71.23 H new ATOM 0 HB3 LEU B 26 -5.240 -1.631 -12.780 1.00 71.23 H new ATOM 0 HG LEU B 26 -5.032 -2.600 -15.643 1.00 63.23 H new ATOM 0 HD11 LEU B 26 -3.081 -1.118 -15.847 1.00 52.23 H new ATOM 0 HD12 LEU B 26 -4.586 -0.209 -15.573 1.00 52.23 H new ATOM 0 HD13 LEU B 26 -3.432 -0.442 -14.239 1.00 52.23 H new ATOM 0 HD21 LEU B 26 -2.822 -3.421 -14.946 1.00 62.11 H new ATOM 0 HD22 LEU B 26 -3.157 -2.895 -13.279 1.00 62.11 H new ATOM 0 HD23 LEU B 26 -4.140 -4.179 -14.021 1.00 62.11 H new ATOM 875 N VAL B 27 -8.387 -3.659 -11.882 1.00 20.43 N ATOM 876 CA VAL B 27 -9.556 -3.428 -11.050 1.00 42.21 C ATOM 877 C VAL B 27 -9.128 -2.723 -9.762 1.00 31.32 C ATOM 878 O VAL B 27 -7.986 -2.858 -9.326 1.00 25.42 O ATOM 879 CB VAL B 27 -10.286 -4.748 -10.796 1.00 32.13 C ATOM 880 CG1 VAL B 27 -11.264 -4.616 -9.626 1.00 74.42 C ATOM 881 CG2 VAL B 27 -11.003 -5.231 -12.059 1.00 14.11 C ATOM 0 H VAL B 27 -8.005 -4.603 -11.828 1.00 20.43 H new ATOM 0 HA VAL B 27 -10.264 -2.774 -11.558 1.00 42.21 H new ATOM 0 HB VAL B 27 -9.541 -5.497 -10.528 1.00 32.13 H new ATOM 0 HG11 VAL B 27 -11.770 -5.568 -9.466 1.00 74.42 H new ATOM 0 HG12 VAL B 27 -10.717 -4.339 -8.724 1.00 74.42 H new ATOM 0 HG13 VAL B 27 -12.002 -3.847 -9.853 1.00 74.42 H new ATOM 0 HG21 VAL B 27 -11.514 -6.171 -11.850 1.00 14.11 H new ATOM 0 HG22 VAL B 27 -11.732 -4.484 -12.372 1.00 14.11 H new ATOM 0 HG23 VAL B 27 -10.274 -5.383 -12.855 1.00 14.11 H new ATOM 891 N CYS B 28 -10.068 -1.986 -9.188 1.00 64.10 N ATOM 892 CA CYS B 28 -9.802 -1.260 -7.959 1.00 12.14 C ATOM 893 C CYS B 28 -11.120 -0.672 -7.453 1.00 54.44 C ATOM 894 O CYS B 28 -11.847 -0.026 -8.209 1.00 23.42 O ATOM 895 CB CYS B 28 -8.735 -0.181 -8.157 1.00 61.51 C ATOM 896 SG CYS B 28 -9.280 1.266 -9.136 1.00 22.34 S ATOM 0 H CYS B 28 -11.015 -1.876 -9.552 1.00 64.10 H new ATOM 0 HA CYS B 28 -9.399 -1.943 -7.212 1.00 12.14 H new ATOM 0 HB2 CYS B 28 -8.402 0.165 -7.178 1.00 61.51 H new ATOM 0 HB3 CYS B 28 -7.871 -0.630 -8.648 1.00 61.51 H new ATOM 0 HG CYS B 28 -9.270 2.327 -8.385 1.00 22.34 H new ATOM 901 N CYS B 29 -11.391 -0.915 -6.179 1.00 12.24 N ATOM 902 CA CYS B 29 -12.610 -0.418 -5.565 1.00 0.42 C ATOM 903 C CYS B 29 -13.784 -0.750 -6.487 1.00 43.23 C ATOM 904 O CYS B 29 -14.409 0.148 -7.050 1.00 73.33 O ATOM 905 CB CYS B 29 -12.523 1.081 -5.268 1.00 35.32 C ATOM 906 SG CYS B 29 -12.518 2.156 -6.748 1.00 41.33 S ATOM 0 H CYS B 29 -10.787 -1.450 -5.555 1.00 12.24 H new ATOM 0 HA CYS B 29 -12.759 -0.905 -4.601 1.00 0.42 H new ATOM 0 HB2 CYS B 29 -13.365 1.361 -4.635 1.00 35.32 H new ATOM 0 HB3 CYS B 29 -11.616 1.272 -4.694 1.00 35.32 H new ATOM 0 HG CYS B 29 -12.171 1.459 -7.789 1.00 41.33 H new ATOM 911 N GLY B 30 -14.048 -2.042 -6.614 1.00 71.53 N ATOM 912 CA GLY B 30 -15.136 -2.504 -7.460 1.00 4.32 C ATOM 913 C GLY B 30 -15.269 -1.630 -8.709 1.00 63.22 C ATOM 914 O GLY B 30 -16.370 -1.439 -9.222 1.00 42.24 O ATOM 0 H GLY B 30 -13.528 -2.784 -6.145 1.00 71.53 H new ATOM 0 HA2 GLY B 30 -14.959 -3.539 -7.753 1.00 4.32 H new ATOM 0 HA3 GLY B 30 -16.070 -2.487 -6.899 1.00 4.32 H new ATOM 918 N GLU B 31 -14.132 -1.123 -9.161 1.00 2.33 N ATOM 919 CA GLU B 31 -14.107 -0.274 -10.340 1.00 42.20 C ATOM 920 C GLU B 31 -12.823 -0.510 -11.137 1.00 2.51 C ATOM 921 O GLU B 31 -11.739 -0.597 -10.562 1.00 61.34 O ATOM 922 CB GLU B 31 -14.253 1.200 -9.957 1.00 4.12 C ATOM 923 CG GLU B 31 -13.826 2.111 -11.109 1.00 65.32 C ATOM 924 CD GLU B 31 -14.294 3.548 -10.875 1.00 40.13 C ATOM 925 OE1 GLU B 31 -15.502 3.791 -10.731 1.00 61.20 O ATOM 926 OE2 GLU B 31 -13.353 4.431 -10.846 1.00 32.23 O ATOM 0 H GLU B 31 -13.221 -1.284 -8.732 1.00 2.33 H new ATOM 0 HA GLU B 31 -14.956 -0.537 -10.971 1.00 42.20 H new ATOM 0 HB2 GLU B 31 -15.289 1.409 -9.688 1.00 4.12 H new ATOM 0 HB3 GLU B 31 -13.646 1.412 -9.077 1.00 4.12 H new ATOM 0 HG2 GLU B 31 -12.741 2.090 -11.210 1.00 65.32 H new ATOM 0 HG3 GLU B 31 -14.241 1.738 -12.045 1.00 65.32 H new ATOM 933 N ASP B 32 -12.986 -0.603 -12.448 1.00 75.13 N ATOM 934 CA ASP B 32 -11.854 -0.827 -13.330 1.00 2.10 C ATOM 935 C ASP B 32 -11.114 0.495 -13.547 1.00 63.43 C ATOM 936 O ASP B 32 -11.528 1.314 -14.365 1.00 41.42 O ATOM 937 CB ASP B 32 -12.312 -1.342 -14.696 1.00 63.23 C ATOM 938 CG ASP B 32 -12.731 -2.813 -14.725 1.00 24.20 C ATOM 939 OD1 ASP B 32 -13.434 -3.200 -13.715 1.00 21.32 O ATOM 940 OD2 ASP B 32 -12.401 -3.552 -15.664 1.00 60.52 O ATOM 0 H ASP B 32 -13.886 -0.527 -12.921 1.00 75.13 H new ATOM 0 HA ASP B 32 -11.206 -1.569 -12.864 1.00 2.10 H new ATOM 0 HB2 ASP B 32 -13.151 -0.734 -15.034 1.00 63.23 H new ATOM 0 HB3 ASP B 32 -11.504 -1.196 -15.412 1.00 63.23 H new ATOM 945 N MET B 33 -10.032 0.660 -12.800 1.00 41.11 N ATOM 946 CA MET B 33 -9.231 1.868 -12.901 1.00 52.45 C ATOM 947 C MET B 33 -9.270 2.436 -14.321 1.00 62.30 C ATOM 948 O MET B 33 -9.061 1.708 -15.291 1.00 23.41 O ATOM 949 CB MET B 33 -7.784 1.555 -12.516 1.00 45.23 C ATOM 950 CG MET B 33 -7.199 2.659 -11.635 1.00 13.44 C ATOM 951 SD MET B 33 -5.416 2.612 -11.697 1.00 14.23 S ATOM 952 CE MET B 33 -5.125 0.986 -11.022 1.00 34.24 C ATOM 0 H MET B 33 -9.692 -0.022 -12.123 1.00 41.11 H new ATOM 0 HA MET B 33 -9.645 2.613 -12.221 1.00 52.45 H new ATOM 0 HB2 MET B 33 -7.743 0.603 -11.987 1.00 45.23 H new ATOM 0 HB3 MET B 33 -7.180 1.446 -13.417 1.00 45.23 H new ATOM 0 HG2 MET B 33 -7.557 3.632 -11.972 1.00 13.44 H new ATOM 0 HG3 MET B 33 -7.538 2.533 -10.607 1.00 13.44 H new ATOM 0 HE1 MET B 33 -4.356 1.044 -10.252 1.00 34.24 H new ATOM 0 HE2 MET B 33 -6.047 0.603 -10.585 1.00 34.24 H new ATOM 0 HE3 MET B 33 -4.794 0.316 -11.816 1.00 34.24 H new ATOM 962 N VAL B 34 -9.539 3.730 -14.401 1.00 14.22 N ATOM 963 CA VAL B 34 -9.609 4.404 -15.686 1.00 61.53 C ATOM 964 C VAL B 34 -8.195 4.770 -16.141 1.00 42.24 C ATOM 965 O VAL B 34 -7.269 4.810 -15.333 1.00 14.30 O ATOM 966 CB VAL B 34 -10.540 5.614 -15.594 1.00 12.00 C ATOM 967 CG1 VAL B 34 -10.952 6.095 -16.986 1.00 54.52 C ATOM 968 CG2 VAL B 34 -11.768 5.296 -14.738 1.00 0.42 C ATOM 0 H VAL B 34 -9.711 4.331 -13.595 1.00 14.22 H new ATOM 0 HA VAL B 34 -10.034 3.743 -16.441 1.00 61.53 H new ATOM 0 HB VAL B 34 -9.993 6.422 -15.109 1.00 12.00 H new ATOM 0 HG11 VAL B 34 -11.614 6.956 -16.892 1.00 54.52 H new ATOM 0 HG12 VAL B 34 -10.064 6.380 -17.550 1.00 54.52 H new ATOM 0 HG13 VAL B 34 -11.472 5.293 -17.509 1.00 54.52 H new ATOM 0 HG21 VAL B 34 -12.414 6.173 -14.688 1.00 0.42 H new ATOM 0 HG22 VAL B 34 -12.317 4.466 -15.183 1.00 0.42 H new ATOM 0 HG23 VAL B 34 -11.449 5.023 -13.732 1.00 0.42 H new ATOM 978 N LYS B 35 -8.073 5.029 -17.435 1.00 13.53 N ATOM 979 CA LYS B 35 -6.787 5.392 -18.008 1.00 35.23 C ATOM 980 C LYS B 35 -6.796 6.879 -18.369 1.00 35.12 C ATOM 981 O LYS B 35 -7.839 7.432 -18.713 1.00 73.33 O ATOM 982 CB LYS B 35 -6.448 4.476 -19.185 1.00 24.32 C ATOM 983 CG LYS B 35 -6.956 5.064 -20.502 1.00 63.42 C ATOM 984 CD LYS B 35 -5.842 5.817 -21.232 1.00 44.24 C ATOM 985 CE LYS B 35 -4.908 4.847 -21.959 1.00 52.12 C ATOM 986 NZ LYS B 35 -4.337 5.485 -23.167 1.00 55.20 N ATOM 0 H LYS B 35 -8.843 4.995 -18.103 1.00 13.53 H new ATOM 0 HA LYS B 35 -5.990 5.245 -17.279 1.00 35.23 H new ATOM 0 HB2 LYS B 35 -5.369 4.332 -19.239 1.00 24.32 H new ATOM 0 HB3 LYS B 35 -6.893 3.494 -19.026 1.00 24.32 H new ATOM 0 HG2 LYS B 35 -7.337 4.265 -21.138 1.00 63.42 H new ATOM 0 HG3 LYS B 35 -7.788 5.740 -20.306 1.00 63.42 H new ATOM 0 HD2 LYS B 35 -6.278 6.513 -21.949 1.00 44.24 H new ATOM 0 HD3 LYS B 35 -5.271 6.410 -20.518 1.00 44.24 H new ATOM 0 HE2 LYS B 35 -4.105 4.536 -21.291 1.00 52.12 H new ATOM 0 HE3 LYS B 35 -5.455 3.947 -22.240 1.00 52.12 H new ATOM 0 HZ1 LYS B 35 -3.706 4.814 -23.649 1.00 55.20 H new ATOM 0 HZ2 LYS B 35 -5.106 5.760 -23.811 1.00 55.20 H new ATOM 0 HZ3 LYS B 35 -3.798 6.330 -22.891 1.00 55.20 H new ATOM 999 N GLN B 36 -5.622 7.484 -18.277 1.00 44.23 N ATOM 1000 CA GLN B 36 -5.480 8.896 -18.590 1.00 22.11 C ATOM 1001 C GLN B 36 -5.095 9.079 -20.059 1.00 32.42 C ATOM 1002 O GLN B 36 -4.268 9.928 -20.387 1.00 52.23 O ATOM 1003 CB GLN B 36 -4.457 9.562 -17.668 1.00 40.41 C ATOM 1004 CG GLN B 36 -4.531 8.981 -16.254 1.00 73.12 C ATOM 1005 CD GLN B 36 -5.671 9.620 -15.459 1.00 32.30 C ATOM 1006 OE1 GLN B 36 -5.563 10.722 -14.946 1.00 22.44 O ATOM 1007 NE2 GLN B 36 -6.767 8.870 -15.385 1.00 60.31 N ATOM 0 H GLN B 36 -4.759 7.022 -17.990 1.00 44.23 H new ATOM 0 HA GLN B 36 -6.441 9.383 -18.424 1.00 22.11 H new ATOM 0 HB2 GLN B 36 -3.454 9.421 -18.071 1.00 40.41 H new ATOM 0 HB3 GLN B 36 -4.639 10.636 -17.633 1.00 40.41 H new ATOM 0 HG2 GLN B 36 -4.680 7.902 -16.307 1.00 73.12 H new ATOM 0 HG3 GLN B 36 -3.585 9.147 -15.738 1.00 73.12 H new ATOM 0 HE21 GLN B 36 -6.791 7.956 -15.837 1.00 60.31 H new ATOM 0 HE22 GLN B 36 -7.583 9.209 -14.876 1.00 60.31 H new