USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 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 116:sc= 1.48 USER MOD Set 1.2: B 12 CYS SG : rot -47:sc= 1.08 USER MOD Set 1.3: B 28 CYS SG : rot 112:sc= -1.54! USER MOD Set 1.4: B 29 CYS SG : rot -16:sc= -8.44! USER MOD Set 2.1: A 9 CYS SG : rot 156:sc= -0.833 USER MOD Set 2.2: A 12 CYS SG : rot -53:sc= 0.818 USER MOD Set 2.3: A 14 GLN : amide:sc= -6.45! C(o=-5.7!,f=-10!) USER MOD Set 2.4: A 28 CYS SG : rot -127:sc= 0.708 USER MOD Set 2.5: A 29 CYS SG : rot 55:sc= 0.1 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 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 -125:sc= -7.26! (180deg=-15.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.59 K(o=-1.6,f=-0.66) 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= -8.14! C(o=-8.1!,f=-14!) USER MOD Single : B 17 LYS NZ :NH3+ 165:sc=-0.00457 (180deg=-0.1) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -111:sc= -17.6! (180deg=-25.9!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2! K(o=-2!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.142 4.905 -2.637 1.00 54.45 N ATOM 26 CA GLU A 3 3.680 5.514 -3.842 1.00 14.31 C ATOM 27 C GLU A 3 5.166 5.182 -3.987 1.00 35.13 C ATOM 28 O GLU A 3 5.895 5.138 -2.997 1.00 74.40 O ATOM 29 CB GLU A 3 3.454 7.028 -3.840 1.00 33.21 C ATOM 30 CG GLU A 3 4.152 7.688 -5.030 1.00 73.13 C ATOM 31 CD GLU A 3 4.228 9.206 -4.848 1.00 44.00 C ATOM 32 OE1 GLU A 3 4.347 9.688 -3.712 1.00 33.34 O ATOM 33 OE2 GLU A 3 4.162 9.890 -5.939 1.00 40.00 O ATOM 0 HA GLU A 3 3.150 5.102 -4.701 1.00 14.31 H new ATOM 0 HB2 GLU A 3 2.385 7.240 -3.877 1.00 33.21 H new ATOM 0 HB3 GLU A 3 3.831 7.454 -2.910 1.00 33.21 H new ATOM 0 HG2 GLU A 3 5.157 7.280 -5.139 1.00 73.13 H new ATOM 0 HG3 GLU A 3 3.612 7.455 -5.948 1.00 73.13 H new ATOM 40 N GLY A 4 5.571 4.957 -5.228 1.00 73.04 N ATOM 41 CA GLY A 4 6.958 4.630 -5.515 1.00 74.11 C ATOM 42 C GLY A 4 7.174 3.115 -5.519 1.00 74.42 C ATOM 43 O GLY A 4 8.275 2.643 -5.795 1.00 23.24 O ATOM 0 H GLY A 4 4.963 4.995 -6.046 1.00 73.04 H new ATOM 0 HA2 GLY A 4 7.240 5.044 -6.483 1.00 74.11 H new ATOM 0 HA3 GLY A 4 7.606 5.092 -4.770 1.00 74.11 H new ATOM 47 N ASP A 5 6.105 2.396 -5.210 1.00 14.14 N ATOM 48 CA ASP A 5 6.164 0.945 -5.173 1.00 71.24 C ATOM 49 C ASP A 5 5.682 0.385 -6.513 1.00 41.55 C ATOM 50 O ASP A 5 4.851 0.998 -7.183 1.00 31.31 O ATOM 51 CB ASP A 5 5.260 0.383 -4.075 1.00 11.13 C ATOM 52 CG ASP A 5 5.866 0.394 -2.670 1.00 42.35 C ATOM 53 OD1 ASP A 5 6.521 1.366 -2.264 1.00 75.31 O ATOM 54 OD2 ASP A 5 5.640 -0.666 -1.971 1.00 62.41 O ATOM 0 H ASP A 5 5.193 2.792 -4.983 1.00 14.14 H new ATOM 0 HA ASP A 5 7.196 0.656 -4.973 1.00 71.24 H new ATOM 0 HB2 ASP A 5 4.333 0.957 -4.059 1.00 11.13 H new ATOM 0 HB3 ASP A 5 4.996 -0.643 -4.332 1.00 11.13 H new ATOM 59 N VAL A 6 6.225 -0.771 -6.866 1.00 72.25 N ATOM 60 CA VAL A 6 5.861 -1.420 -8.114 1.00 53.54 C ATOM 61 C VAL A 6 5.110 -2.717 -7.810 1.00 63.02 C ATOM 62 O VAL A 6 5.456 -3.432 -6.870 1.00 73.33 O ATOM 63 CB VAL A 6 7.107 -1.637 -8.974 1.00 60.14 C ATOM 64 CG1 VAL A 6 6.864 -2.719 -10.028 1.00 72.01 C ATOM 65 CG2 VAL A 6 7.560 -0.329 -9.625 1.00 53.55 C ATOM 0 H VAL A 6 6.915 -1.275 -6.309 1.00 72.25 H new ATOM 0 HA VAL A 6 5.190 -0.785 -8.693 1.00 53.54 H new ATOM 0 HB VAL A 6 7.909 -1.980 -8.320 1.00 60.14 H new ATOM 0 HG11 VAL A 6 7.765 -2.854 -10.626 1.00 72.01 H new ATOM 0 HG12 VAL A 6 6.612 -3.658 -9.534 1.00 72.01 H new ATOM 0 HG13 VAL A 6 6.041 -2.418 -10.676 1.00 72.01 H new ATOM 0 HG21 VAL A 6 8.448 -0.512 -10.231 1.00 53.55 H new ATOM 0 HG22 VAL A 6 6.762 0.058 -10.259 1.00 53.55 H new ATOM 0 HG23 VAL A 6 7.794 0.401 -8.850 1.00 53.55 H new ATOM 75 N TYR A 7 4.097 -2.983 -8.622 1.00 44.55 N ATOM 76 CA TYR A 7 3.296 -4.181 -8.452 1.00 35.43 C ATOM 77 C TYR A 7 3.164 -4.946 -9.770 1.00 14.01 C ATOM 78 O TYR A 7 2.915 -4.348 -10.816 1.00 41.42 O ATOM 79 CB TYR A 7 1.909 -3.703 -8.012 1.00 63.44 C ATOM 80 CG TYR A 7 1.743 -3.587 -6.496 1.00 41.13 C ATOM 81 CD1 TYR A 7 2.440 -2.622 -5.797 1.00 61.13 C ATOM 82 CD2 TYR A 7 0.896 -4.446 -5.827 1.00 34.32 C ATOM 83 CE1 TYR A 7 2.283 -2.513 -4.370 1.00 21.05 C ATOM 84 CE2 TYR A 7 0.739 -4.337 -4.400 1.00 33.20 C ATOM 85 CZ TYR A 7 1.441 -3.375 -3.742 1.00 34.30 C ATOM 86 OH TYR A 7 1.292 -3.272 -2.393 1.00 70.35 O ATOM 0 H TYR A 7 3.813 -2.388 -9.400 1.00 44.55 H new ATOM 0 HA TYR A 7 3.758 -4.850 -7.726 1.00 35.43 H new ATOM 0 HB2 TYR A 7 1.710 -2.731 -8.464 1.00 63.44 H new ATOM 0 HB3 TYR A 7 1.159 -4.393 -8.398 1.00 63.44 H new ATOM 0 HD1 TYR A 7 3.103 -1.949 -6.320 1.00 61.13 H new ATOM 0 HD2 TYR A 7 0.350 -5.201 -6.374 1.00 34.32 H new ATOM 0 HE1 TYR A 7 2.823 -1.763 -3.811 1.00 21.05 H new ATOM 0 HE2 TYR A 7 0.079 -5.003 -3.864 1.00 33.20 H new ATOM 0 HH TYR A 7 0.659 -3.952 -2.081 1.00 70.35 H new ATOM 96 N LYS A 8 3.336 -6.256 -9.678 1.00 40.31 N ATOM 97 CA LYS A 8 3.240 -7.108 -10.850 1.00 45.24 C ATOM 98 C LYS A 8 2.147 -8.156 -10.627 1.00 43.54 C ATOM 99 O LYS A 8 1.905 -8.571 -9.495 1.00 71.11 O ATOM 100 CB LYS A 8 4.606 -7.708 -11.191 1.00 52.50 C ATOM 101 CG LYS A 8 4.525 -8.582 -12.444 1.00 54.42 C ATOM 102 CD LYS A 8 5.876 -9.231 -12.749 1.00 32.14 C ATOM 103 CE LYS A 8 5.801 -10.084 -14.017 1.00 23.12 C ATOM 104 NZ LYS A 8 7.093 -10.055 -14.738 1.00 10.30 N ATOM 0 H LYS A 8 3.542 -6.749 -8.809 1.00 40.31 H new ATOM 0 HA LYS A 8 2.948 -6.523 -11.722 1.00 45.24 H new ATOM 0 HB2 LYS A 8 5.329 -6.908 -11.348 1.00 52.50 H new ATOM 0 HB3 LYS A 8 4.966 -8.303 -10.351 1.00 52.50 H new ATOM 0 HG2 LYS A 8 3.770 -9.355 -12.304 1.00 54.42 H new ATOM 0 HG3 LYS A 8 4.208 -7.977 -13.294 1.00 54.42 H new ATOM 0 HD2 LYS A 8 6.635 -8.459 -12.871 1.00 32.14 H new ATOM 0 HD3 LYS A 8 6.184 -9.851 -11.907 1.00 32.14 H new ATOM 0 HE2 LYS A 8 5.546 -11.111 -13.757 1.00 23.12 H new ATOM 0 HE3 LYS A 8 5.007 -9.713 -14.666 1.00 23.12 H new ATOM 0 HZ1 LYS A 8 7.025 -10.639 -15.596 1.00 10.30 H new ATOM 0 HZ2 LYS A 8 7.321 -9.075 -15.003 1.00 10.30 H new ATOM 0 HZ3 LYS A 8 7.843 -10.430 -14.122 1.00 10.30 H new ATOM 117 N CYS A 9 1.518 -8.552 -11.723 1.00 60.14 N ATOM 118 CA CYS A 9 0.458 -9.543 -11.661 1.00 52.31 C ATOM 119 C CYS A 9 1.089 -10.931 -11.787 1.00 53.34 C ATOM 120 O CYS A 9 1.862 -11.183 -12.710 1.00 43.11 O ATOM 121 CB CYS A 9 -0.607 -9.300 -12.733 1.00 45.31 C ATOM 122 SG CYS A 9 -2.056 -10.418 -12.644 1.00 24.51 S ATOM 0 H CYS A 9 1.722 -8.204 -12.660 1.00 60.14 H new ATOM 0 HA CYS A 9 -0.059 -9.466 -10.705 1.00 52.31 H new ATOM 0 HB2 CYS A 9 -0.955 -8.270 -12.653 1.00 45.31 H new ATOM 0 HB3 CYS A 9 -0.145 -9.405 -13.715 1.00 45.31 H new ATOM 0 HG CYS A 9 -3.082 -9.844 -13.199 1.00 24.51 H new ATOM 127 N GLU A 10 0.735 -11.794 -10.847 1.00 30.44 N ATOM 128 CA GLU A 10 1.257 -13.150 -10.841 1.00 5.32 C ATOM 129 C GLU A 10 0.377 -14.061 -11.698 1.00 61.43 C ATOM 130 O GLU A 10 0.200 -15.237 -11.382 1.00 13.22 O ATOM 131 CB GLU A 10 1.374 -13.687 -9.414 1.00 25.14 C ATOM 132 CG GLU A 10 2.507 -12.989 -8.657 1.00 54.20 C ATOM 133 CD GLU A 10 3.849 -13.200 -9.361 1.00 51.33 C ATOM 134 OE1 GLU A 10 3.972 -14.103 -10.200 1.00 65.44 O ATOM 135 OE2 GLU A 10 4.783 -12.382 -9.009 1.00 74.35 O ATOM 0 H GLU A 10 0.093 -11.581 -10.084 1.00 30.44 H new ATOM 0 HA GLU A 10 2.258 -13.134 -11.271 1.00 5.32 H new ATOM 0 HB2 GLU A 10 0.432 -13.536 -8.886 1.00 25.14 H new ATOM 0 HB3 GLU A 10 1.557 -14.761 -9.440 1.00 25.14 H new ATOM 0 HG2 GLU A 10 2.296 -11.922 -8.582 1.00 54.20 H new ATOM 0 HG3 GLU A 10 2.561 -13.376 -7.639 1.00 54.20 H new ATOM 142 N LEU A 11 -0.152 -13.485 -12.768 1.00 3.32 N ATOM 143 CA LEU A 11 -1.009 -14.230 -13.673 1.00 73.51 C ATOM 144 C LEU A 11 -0.653 -13.872 -15.117 1.00 60.12 C ATOM 145 O LEU A 11 0.042 -14.628 -15.795 1.00 50.22 O ATOM 146 CB LEU A 11 -2.482 -14.000 -13.328 1.00 53.43 C ATOM 147 CG LEU A 11 -2.993 -14.699 -12.068 1.00 25.24 C ATOM 148 CD1 LEU A 11 -4.486 -14.438 -11.861 1.00 52.54 C ATOM 149 CD2 LEU A 11 -2.673 -16.195 -12.102 1.00 10.33 C ATOM 0 H LEU A 11 -0.003 -12.510 -13.028 1.00 3.32 H new ATOM 0 HA LEU A 11 -0.842 -15.301 -13.559 1.00 73.51 H new ATOM 0 HB2 LEU A 11 -2.645 -12.928 -13.216 1.00 53.43 H new ATOM 0 HB3 LEU A 11 -3.088 -14.328 -14.173 1.00 53.43 H new ATOM 0 HG LEU A 11 -2.471 -14.277 -11.210 1.00 25.24 H new ATOM 0 HD11 LEU A 11 -4.823 -14.947 -10.958 1.00 52.54 H new ATOM 0 HD12 LEU A 11 -4.657 -13.366 -11.759 1.00 52.54 H new ATOM 0 HD13 LEU A 11 -5.044 -14.814 -12.719 1.00 52.54 H new ATOM 0 HD21 LEU A 11 -3.047 -16.668 -11.194 1.00 10.33 H new ATOM 0 HD22 LEU A 11 -3.149 -16.649 -12.971 1.00 10.33 H new ATOM 0 HD23 LEU A 11 -1.594 -16.335 -12.165 1.00 10.33 H new ATOM 161 N CYS A 12 -1.144 -12.718 -15.546 1.00 72.43 N ATOM 162 CA CYS A 12 -0.887 -12.251 -16.898 1.00 24.22 C ATOM 163 C CYS A 12 0.594 -11.879 -17.003 1.00 53.51 C ATOM 164 O CYS A 12 1.274 -12.281 -17.946 1.00 32.21 O ATOM 165 CB CYS A 12 -1.797 -11.081 -17.275 1.00 34.11 C ATOM 166 SG CYS A 12 -1.699 -9.638 -16.153 1.00 65.44 S ATOM 0 H CYS A 12 -1.718 -12.093 -14.981 1.00 72.43 H new ATOM 0 HA CYS A 12 -1.113 -13.045 -17.609 1.00 24.22 H new ATOM 0 HB2 CYS A 12 -1.547 -10.756 -18.285 1.00 34.11 H new ATOM 0 HB3 CYS A 12 -2.828 -11.434 -17.300 1.00 34.11 H new ATOM 0 HG CYS A 12 -1.883 -10.028 -14.927 1.00 65.44 H new ATOM 171 N GLY A 13 1.050 -11.115 -16.021 1.00 25.33 N ATOM 172 CA GLY A 13 2.437 -10.684 -15.991 1.00 65.24 C ATOM 173 C GLY A 13 2.554 -9.190 -16.302 1.00 21.03 C ATOM 174 O GLY A 13 3.471 -8.769 -17.007 1.00 13.41 O ATOM 0 H GLY A 13 0.483 -10.784 -15.240 1.00 25.33 H new ATOM 0 HA2 GLY A 13 2.864 -10.889 -15.009 1.00 65.24 H new ATOM 0 HA3 GLY A 13 3.015 -11.256 -16.716 1.00 65.24 H new ATOM 178 N GLN A 14 1.614 -8.431 -15.760 1.00 11.44 N ATOM 179 CA GLN A 14 1.600 -6.993 -15.970 1.00 31.41 C ATOM 180 C GLN A 14 2.266 -6.278 -14.793 1.00 32.31 C ATOM 181 O GLN A 14 1.959 -6.562 -13.636 1.00 25.04 O ATOM 182 CB GLN A 14 0.173 -6.484 -16.184 1.00 0.42 C ATOM 183 CG GLN A 14 0.177 -5.071 -16.770 1.00 30.20 C ATOM 184 CD GLN A 14 -0.958 -4.231 -16.183 1.00 13.21 C ATOM 185 OE1 GLN A 14 -0.826 -3.041 -15.945 1.00 22.15 O ATOM 186 NE2 GLN A 14 -2.079 -4.913 -15.964 1.00 5.10 N ATOM 0 H GLN A 14 0.856 -8.784 -15.176 1.00 11.44 H new ATOM 0 HA GLN A 14 2.169 -6.772 -16.873 1.00 31.41 H new ATOM 0 HB2 GLN A 14 -0.361 -7.158 -16.854 1.00 0.42 H new ATOM 0 HB3 GLN A 14 -0.364 -6.487 -15.235 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.134 -4.591 -16.564 1.00 30.20 H new ATOM 0 HG3 GLN A 14 0.073 -5.123 -17.854 1.00 30.20 H new ATOM 0 HE21 GLN A 14 -2.122 -5.908 -16.186 1.00 5.10 H new ATOM 0 HE22 GLN A 14 -2.895 -4.441 -15.574 1.00 5.10 H new ATOM 195 N VAL A 15 3.165 -5.364 -15.128 1.00 71.31 N ATOM 196 CA VAL A 15 3.877 -4.606 -14.114 1.00 32.02 C ATOM 197 C VAL A 15 3.434 -3.143 -14.170 1.00 52.05 C ATOM 198 O VAL A 15 3.353 -2.557 -15.249 1.00 71.11 O ATOM 199 CB VAL A 15 5.386 -4.782 -14.293 1.00 1.51 C ATOM 200 CG1 VAL A 15 6.151 -4.194 -13.105 1.00 72.12 C ATOM 201 CG2 VAL A 15 5.747 -6.253 -14.504 1.00 14.14 C ATOM 0 H VAL A 15 3.417 -5.131 -16.089 1.00 71.31 H new ATOM 0 HA VAL A 15 3.636 -4.979 -13.119 1.00 32.02 H new ATOM 0 HB VAL A 15 5.683 -4.234 -15.187 1.00 1.51 H new ATOM 0 HG11 VAL A 15 7.221 -4.332 -13.257 1.00 72.12 H new ATOM 0 HG12 VAL A 15 5.931 -3.130 -13.021 1.00 72.12 H new ATOM 0 HG13 VAL A 15 5.846 -4.701 -12.189 1.00 72.12 H new ATOM 0 HG21 VAL A 15 6.826 -6.349 -14.628 1.00 14.14 H new ATOM 0 HG22 VAL A 15 5.429 -6.834 -13.638 1.00 14.14 H new ATOM 0 HG23 VAL A 15 5.244 -6.627 -15.396 1.00 14.14 H new ATOM 211 N VAL A 16 3.158 -2.595 -12.997 1.00 13.31 N ATOM 212 CA VAL A 16 2.725 -1.212 -12.899 1.00 44.34 C ATOM 213 C VAL A 16 3.353 -0.570 -11.660 1.00 63.22 C ATOM 214 O VAL A 16 3.827 -1.272 -10.768 1.00 11.45 O ATOM 215 CB VAL A 16 1.197 -1.141 -12.900 1.00 55.33 C ATOM 216 CG1 VAL A 16 0.631 -1.500 -14.276 1.00 21.44 C ATOM 217 CG2 VAL A 16 0.606 -2.039 -11.812 1.00 75.35 C ATOM 0 H VAL A 16 3.226 -3.084 -12.105 1.00 13.31 H new ATOM 0 HA VAL A 16 3.064 -0.644 -13.765 1.00 44.34 H new ATOM 0 HB VAL A 16 0.910 -0.113 -12.679 1.00 55.33 H new ATOM 0 HG11 VAL A 16 -0.457 -1.442 -14.248 1.00 21.44 H new ATOM 0 HG12 VAL A 16 1.013 -0.801 -15.020 1.00 21.44 H new ATOM 0 HG13 VAL A 16 0.933 -2.513 -14.541 1.00 21.44 H new ATOM 0 HG21 VAL A 16 -0.482 -1.970 -11.834 1.00 75.35 H new ATOM 0 HG22 VAL A 16 0.908 -3.071 -11.989 1.00 75.35 H new ATOM 0 HG23 VAL A 16 0.970 -1.716 -10.837 1.00 75.35 H new ATOM 227 N LYS A 17 3.336 0.755 -11.646 1.00 32.45 N ATOM 228 CA LYS A 17 3.897 1.497 -10.531 1.00 5.12 C ATOM 229 C LYS A 17 2.772 2.213 -9.782 1.00 25.21 C ATOM 230 O LYS A 17 1.672 2.368 -10.309 1.00 11.41 O ATOM 231 CB LYS A 17 5.007 2.433 -11.015 1.00 13.24 C ATOM 232 CG LYS A 17 6.068 2.634 -9.932 1.00 34.33 C ATOM 233 CD LYS A 17 6.379 4.119 -9.736 1.00 14.43 C ATOM 234 CE LYS A 17 7.825 4.432 -10.123 1.00 3.44 C ATOM 235 NZ LYS A 17 8.650 4.653 -8.914 1.00 34.35 N ATOM 0 H LYS A 17 2.943 1.333 -12.389 1.00 32.45 H new ATOM 0 HA LYS A 17 4.370 0.818 -9.822 1.00 5.12 H new ATOM 0 HB2 LYS A 17 5.471 2.020 -11.911 1.00 13.24 H new ATOM 0 HB3 LYS A 17 4.579 3.396 -11.293 1.00 13.24 H new ATOM 0 HG2 LYS A 17 5.719 2.205 -8.993 1.00 34.33 H new ATOM 0 HG3 LYS A 17 6.979 2.102 -10.207 1.00 34.33 H new ATOM 0 HD2 LYS A 17 5.699 4.719 -10.340 1.00 14.43 H new ATOM 0 HD3 LYS A 17 6.209 4.395 -8.695 1.00 14.43 H new ATOM 0 HE2 LYS A 17 8.238 3.609 -10.706 1.00 3.44 H new ATOM 0 HE3 LYS A 17 7.854 5.318 -10.757 1.00 3.44 H new ATOM 0 HZ1 LYS A 17 9.629 4.864 -9.195 1.00 34.35 H new ATOM 0 HZ2 LYS A 17 8.265 5.453 -8.373 1.00 34.35 H new ATOM 0 HZ3 LYS A 17 8.637 3.797 -8.323 1.00 34.35 H new ATOM 248 N VAL A 18 3.086 2.630 -8.564 1.00 42.02 N ATOM 249 CA VAL A 18 2.115 3.326 -7.737 1.00 23.13 C ATOM 250 C VAL A 18 2.457 4.818 -7.703 1.00 34.45 C ATOM 251 O VAL A 18 3.194 5.269 -6.828 1.00 32.51 O ATOM 252 CB VAL A 18 2.063 2.692 -6.346 1.00 33.00 C ATOM 253 CG1 VAL A 18 1.150 3.491 -5.413 1.00 75.25 C ATOM 254 CG2 VAL A 18 1.621 1.229 -6.426 1.00 15.32 C ATOM 0 H VAL A 18 4.000 2.499 -8.130 1.00 42.02 H new ATOM 0 HA VAL A 18 1.115 3.232 -8.160 1.00 23.13 H new ATOM 0 HB VAL A 18 3.070 2.715 -5.930 1.00 33.00 H new ATOM 0 HG11 VAL A 18 1.131 3.019 -4.431 1.00 75.25 H new ATOM 0 HG12 VAL A 18 1.527 4.509 -5.319 1.00 75.25 H new ATOM 0 HG13 VAL A 18 0.141 3.515 -5.824 1.00 75.25 H new ATOM 0 HG21 VAL A 18 1.592 0.802 -5.423 1.00 15.32 H new ATOM 0 HG22 VAL A 18 0.628 1.173 -6.873 1.00 15.32 H new ATOM 0 HG23 VAL A 18 2.327 0.669 -7.039 1.00 15.32 H new ATOM 264 N LEU A 19 1.903 5.541 -8.665 1.00 25.34 N ATOM 265 CA LEU A 19 2.139 6.971 -8.755 1.00 3.41 C ATOM 266 C LEU A 19 1.371 7.682 -7.639 1.00 5.31 C ATOM 267 O LEU A 19 1.885 8.615 -7.023 1.00 40.41 O ATOM 268 CB LEU A 19 1.802 7.483 -10.157 1.00 35.14 C ATOM 269 CG LEU A 19 2.652 8.647 -10.669 1.00 2.31 C ATOM 270 CD1 LEU A 19 3.858 8.140 -11.461 1.00 23.01 C ATOM 271 CD2 LEU A 19 1.805 9.628 -11.481 1.00 40.53 C ATOM 0 H LEU A 19 1.292 5.163 -9.389 1.00 25.34 H new ATOM 0 HA LEU A 19 3.196 7.192 -8.606 1.00 3.41 H new ATOM 0 HB2 LEU A 19 1.898 6.654 -10.858 1.00 35.14 H new ATOM 0 HB3 LEU A 19 0.756 7.790 -10.168 1.00 35.14 H new ATOM 0 HG LEU A 19 3.039 9.191 -9.808 1.00 2.31 H new ATOM 0 HD11 LEU A 19 4.445 8.988 -11.813 1.00 23.01 H new ATOM 0 HD12 LEU A 19 4.477 7.512 -10.820 1.00 23.01 H new ATOM 0 HD13 LEU A 19 3.513 7.558 -12.315 1.00 23.01 H new ATOM 0 HD21 LEU A 19 2.433 10.446 -11.833 1.00 40.53 H new ATOM 0 HD22 LEU A 19 1.369 9.111 -12.336 1.00 40.53 H new ATOM 0 HD23 LEU A 19 1.008 10.027 -10.853 1.00 40.53 H new ATOM 283 N GLU A 20 0.152 7.216 -7.413 1.00 71.33 N ATOM 284 CA GLU A 20 -0.692 7.795 -6.383 1.00 1.20 C ATOM 285 C GLU A 20 -1.454 6.695 -5.641 1.00 1.12 C ATOM 286 O GLU A 20 -2.389 6.108 -6.183 1.00 22.21 O ATOM 287 CB GLU A 20 -1.655 8.824 -6.978 1.00 74.32 C ATOM 288 CG GLU A 20 -2.835 9.078 -6.038 1.00 35.14 C ATOM 289 CD GLU A 20 -2.371 9.747 -4.742 1.00 51.13 C ATOM 290 OE1 GLU A 20 -1.268 10.313 -4.699 1.00 10.15 O ATOM 291 OE2 GLU A 20 -3.201 9.666 -3.758 1.00 40.04 O ATOM 0 H GLU A 20 -0.272 6.443 -7.926 1.00 71.33 H new ATOM 0 HA GLU A 20 -0.055 8.314 -5.667 1.00 1.20 H new ATOM 0 HB2 GLU A 20 -1.125 9.758 -7.163 1.00 74.32 H new ATOM 0 HB3 GLU A 20 -2.022 8.469 -7.941 1.00 74.32 H new ATOM 0 HG2 GLU A 20 -3.570 9.711 -6.535 1.00 35.14 H new ATOM 0 HG3 GLU A 20 -3.330 8.135 -5.807 1.00 35.14 H new ATOM 298 N GLU A 21 -1.027 6.451 -4.410 1.00 33.31 N ATOM 299 CA GLU A 21 -1.658 5.432 -3.588 1.00 12.13 C ATOM 300 C GLU A 21 -3.149 5.732 -3.423 1.00 34.13 C ATOM 301 O GLU A 21 -3.551 6.893 -3.380 1.00 54.43 O ATOM 302 CB GLU A 21 -0.967 5.321 -2.227 1.00 21.21 C ATOM 303 CG GLU A 21 -1.352 4.020 -1.522 1.00 33.25 C ATOM 304 CD GLU A 21 -1.117 4.123 -0.013 1.00 12.54 C ATOM 305 OE1 GLU A 21 -1.001 5.237 0.522 1.00 74.45 O ATOM 306 OE2 GLU A 21 -1.056 2.995 0.608 1.00 35.21 O ATOM 0 H GLU A 21 -0.252 6.941 -3.963 1.00 33.31 H new ATOM 0 HA GLU A 21 -1.554 4.471 -4.091 1.00 12.13 H new ATOM 0 HB2 GLU A 21 0.114 5.361 -2.360 1.00 21.21 H new ATOM 0 HB3 GLU A 21 -1.243 6.172 -1.604 1.00 21.21 H new ATOM 0 HG2 GLU A 21 -2.401 3.794 -1.716 1.00 33.25 H new ATOM 0 HG3 GLU A 21 -0.768 3.195 -1.929 1.00 33.25 H new ATOM 313 N GLY A 22 -3.928 4.664 -3.333 1.00 61.55 N ATOM 314 CA GLY A 22 -5.366 4.797 -3.174 1.00 24.01 C ATOM 315 C GLY A 22 -5.841 4.112 -1.891 1.00 4.54 C ATOM 316 O GLY A 22 -5.049 3.874 -0.980 1.00 54.42 O ATOM 0 H GLY A 22 -3.590 3.702 -3.367 1.00 61.55 H new ATOM 0 HA2 GLY A 22 -5.637 5.853 -3.149 1.00 24.01 H new ATOM 0 HA3 GLY A 22 -5.873 4.359 -4.034 1.00 24.01 H new ATOM 320 N GLY A 23 -7.132 3.816 -1.859 1.00 71.45 N ATOM 321 CA GLY A 23 -7.722 3.164 -0.704 1.00 33.55 C ATOM 322 C GLY A 23 -7.766 1.646 -0.893 1.00 32.33 C ATOM 323 O GLY A 23 -7.524 0.892 0.049 1.00 61.14 O ATOM 0 H GLY A 23 -7.786 4.016 -2.616 1.00 71.45 H new ATOM 0 HA2 GLY A 23 -7.145 3.406 0.189 1.00 33.55 H new ATOM 0 HA3 GLY A 23 -8.731 3.543 -0.544 1.00 33.55 H new ATOM 327 N GLY A 24 -8.076 1.243 -2.116 1.00 72.00 N ATOM 328 CA GLY A 24 -8.154 -0.171 -2.442 1.00 31.04 C ATOM 329 C GLY A 24 -6.786 -0.715 -2.856 1.00 52.13 C ATOM 330 O GLY A 24 -5.776 -0.025 -2.730 1.00 64.24 O ATOM 0 H GLY A 24 -8.276 1.871 -2.894 1.00 72.00 H new ATOM 0 HA2 GLY A 24 -8.524 -0.726 -1.580 1.00 31.04 H new ATOM 0 HA3 GLY A 24 -8.869 -0.322 -3.250 1.00 31.04 H new ATOM 334 N THR A 25 -6.798 -1.948 -3.341 1.00 44.32 N ATOM 335 CA THR A 25 -5.570 -2.593 -3.775 1.00 3.31 C ATOM 336 C THR A 25 -5.619 -2.879 -5.277 1.00 20.51 C ATOM 337 O THR A 25 -6.697 -3.039 -5.847 1.00 15.43 O ATOM 338 CB THR A 25 -5.369 -3.848 -2.924 1.00 5.13 C ATOM 339 OG1 THR A 25 -4.362 -3.474 -1.986 1.00 11.41 O ATOM 340 CG2 THR A 25 -4.735 -4.995 -3.712 1.00 24.25 C ATOM 0 H THR A 25 -7.638 -2.517 -3.443 1.00 44.32 H new ATOM 0 HA THR A 25 -4.708 -1.942 -3.628 1.00 3.31 H new ATOM 0 HB THR A 25 -6.329 -4.171 -2.522 1.00 5.13 H new ATOM 0 HG1 THR A 25 -4.171 -4.230 -1.392 1.00 11.41 H new ATOM 0 HG21 THR A 25 -4.615 -5.861 -3.061 1.00 24.25 H new ATOM 0 HG22 THR A 25 -5.378 -5.259 -4.552 1.00 24.25 H new ATOM 0 HG23 THR A 25 -3.760 -4.684 -4.086 1.00 24.25 H new ATOM 348 N LEU A 26 -4.438 -2.937 -5.875 1.00 74.02 N ATOM 349 CA LEU A 26 -4.334 -3.202 -7.301 1.00 21.44 C ATOM 350 C LEU A 26 -4.763 -4.644 -7.580 1.00 51.01 C ATOM 351 O LEU A 26 -4.141 -5.586 -7.090 1.00 72.34 O ATOM 352 CB LEU A 26 -2.929 -2.869 -7.806 1.00 30.22 C ATOM 353 CG LEU A 26 -2.361 -1.518 -7.368 1.00 12.31 C ATOM 354 CD1 LEU A 26 -0.836 -1.573 -7.259 1.00 53.34 C ATOM 355 CD2 LEU A 26 -2.830 -0.398 -8.300 1.00 63.10 C ATOM 0 H LEU A 26 -3.546 -2.805 -5.399 1.00 74.02 H new ATOM 0 HA LEU A 26 -5.010 -2.555 -7.860 1.00 21.44 H new ATOM 0 HB2 LEU A 26 -2.249 -3.652 -7.471 1.00 30.22 H new ATOM 0 HB3 LEU A 26 -2.939 -2.900 -8.896 1.00 30.22 H new ATOM 0 HG LEU A 26 -2.746 -1.292 -6.374 1.00 12.31 H new ATOM 0 HD11 LEU A 26 -0.458 -0.600 -6.946 1.00 53.34 H new ATOM 0 HD12 LEU A 26 -0.551 -2.326 -6.525 1.00 53.34 H new ATOM 0 HD13 LEU A 26 -0.411 -1.832 -8.229 1.00 53.34 H new ATOM 0 HD21 LEU A 26 -2.412 0.552 -7.966 1.00 63.10 H new ATOM 0 HD22 LEU A 26 -2.494 -0.605 -9.316 1.00 63.10 H new ATOM 0 HD23 LEU A 26 -3.918 -0.342 -8.282 1.00 63.10 H new ATOM 367 N VAL A 27 -5.822 -4.771 -8.365 1.00 41.11 N ATOM 368 CA VAL A 27 -6.340 -6.082 -8.716 1.00 32.12 C ATOM 369 C VAL A 27 -6.084 -6.348 -10.200 1.00 54.13 C ATOM 370 O VAL A 27 -6.071 -5.420 -11.007 1.00 61.25 O ATOM 371 CB VAL A 27 -7.820 -6.178 -8.338 1.00 14.42 C ATOM 372 CG1 VAL A 27 -8.489 -7.366 -9.033 1.00 5.42 C ATOM 373 CG2 VAL A 27 -7.995 -6.261 -6.820 1.00 53.25 C ATOM 0 H VAL A 27 -6.336 -3.987 -8.768 1.00 41.11 H new ATOM 0 HA VAL A 27 -5.823 -6.859 -8.153 1.00 32.12 H new ATOM 0 HB VAL A 27 -8.312 -5.268 -8.683 1.00 14.42 H new ATOM 0 HG11 VAL A 27 -9.540 -7.410 -8.747 1.00 5.42 H new ATOM 0 HG12 VAL A 27 -8.412 -7.246 -10.114 1.00 5.42 H new ATOM 0 HG13 VAL A 27 -7.992 -8.289 -8.734 1.00 5.42 H new ATOM 0 HG21 VAL A 27 -9.056 -6.328 -6.579 1.00 53.25 H new ATOM 0 HG22 VAL A 27 -7.480 -7.144 -6.442 1.00 53.25 H new ATOM 0 HG23 VAL A 27 -7.574 -5.369 -6.356 1.00 53.25 H new ATOM 383 N CYS A 28 -5.886 -7.620 -10.516 1.00 52.22 N ATOM 384 CA CYS A 28 -5.631 -8.018 -11.889 1.00 23.41 C ATOM 385 C CYS A 28 -5.844 -9.530 -11.998 1.00 63.30 C ATOM 386 O CYS A 28 -5.260 -10.299 -11.235 1.00 14.40 O ATOM 387 CB CYS A 28 -4.230 -7.605 -12.347 1.00 72.52 C ATOM 388 SG CYS A 28 -3.968 -7.659 -14.158 1.00 12.03 S ATOM 0 H CYS A 28 -5.897 -8.388 -9.844 1.00 52.22 H new ATOM 0 HA CYS A 28 -6.325 -7.505 -12.554 1.00 23.41 H new ATOM 0 HB2 CYS A 28 -4.032 -6.593 -11.995 1.00 72.52 H new ATOM 0 HB3 CYS A 28 -3.499 -8.257 -11.869 1.00 72.52 H new ATOM 0 HG CYS A 28 -2.918 -8.378 -14.423 1.00 12.03 H new ATOM 393 N CYS A 29 -6.680 -9.910 -12.952 1.00 60.43 N ATOM 394 CA CYS A 29 -6.978 -11.316 -13.170 1.00 61.22 C ATOM 395 C CYS A 29 -7.554 -11.892 -11.875 1.00 50.32 C ATOM 396 O CYS A 29 -7.098 -12.930 -11.396 1.00 51.45 O ATOM 397 CB CYS A 29 -5.743 -12.089 -13.639 1.00 53.01 C ATOM 398 SG CYS A 29 -4.892 -11.369 -15.089 1.00 45.13 S ATOM 0 H CYS A 29 -7.161 -9.269 -13.583 1.00 60.43 H new ATOM 0 HA CYS A 29 -7.713 -11.415 -13.969 1.00 61.22 H new ATOM 0 HB2 CYS A 29 -5.035 -12.150 -12.813 1.00 53.01 H new ATOM 0 HB3 CYS A 29 -6.040 -13.110 -13.880 1.00 53.01 H new ATOM 0 HG CYS A 29 -4.585 -10.130 -14.841 1.00 45.13 H new ATOM 403 N GLY A 30 -8.547 -11.193 -11.345 1.00 32.22 N ATOM 404 CA GLY A 30 -9.191 -11.622 -10.115 1.00 22.04 C ATOM 405 C GLY A 30 -8.153 -11.940 -9.036 1.00 12.53 C ATOM 406 O GLY A 30 -8.428 -12.703 -8.111 1.00 62.20 O ATOM 0 H GLY A 30 -8.921 -10.333 -11.745 1.00 32.22 H new ATOM 0 HA2 GLY A 30 -9.863 -10.840 -9.760 1.00 22.04 H new ATOM 0 HA3 GLY A 30 -9.802 -12.504 -10.308 1.00 22.04 H new ATOM 410 N GLU A 31 -6.984 -11.337 -9.188 1.00 40.14 N ATOM 411 CA GLU A 31 -5.904 -11.545 -8.238 1.00 42.41 C ATOM 412 C GLU A 31 -5.421 -10.205 -7.682 1.00 45.42 C ATOM 413 O GLU A 31 -5.607 -9.164 -8.311 1.00 51.24 O ATOM 414 CB GLU A 31 -4.751 -12.321 -8.879 1.00 55.22 C ATOM 415 CG GLU A 31 -3.509 -12.294 -7.988 1.00 31.34 C ATOM 416 CD GLU A 31 -2.346 -13.040 -8.643 1.00 60.45 C ATOM 417 OE1 GLU A 31 -1.955 -12.709 -9.773 1.00 73.10 O ATOM 418 OE2 GLU A 31 -1.844 -13.996 -7.938 1.00 31.54 O ATOM 0 H GLU A 31 -6.760 -10.704 -9.955 1.00 40.14 H new ATOM 0 HA GLU A 31 -6.285 -12.143 -7.410 1.00 42.41 H new ATOM 0 HB2 GLU A 31 -5.055 -13.353 -9.053 1.00 55.22 H new ATOM 0 HB3 GLU A 31 -4.514 -11.890 -9.852 1.00 55.22 H new ATOM 0 HG2 GLU A 31 -3.219 -11.261 -7.794 1.00 31.34 H new ATOM 0 HG3 GLU A 31 -3.739 -12.747 -7.024 1.00 31.34 H new ATOM 425 N ASP A 32 -4.807 -10.273 -6.510 1.00 34.01 N ATOM 426 CA ASP A 32 -4.296 -9.078 -5.861 1.00 45.44 C ATOM 427 C ASP A 32 -2.842 -8.857 -6.283 1.00 22.31 C ATOM 428 O ASP A 32 -1.934 -9.492 -5.748 1.00 1.22 O ATOM 429 CB ASP A 32 -4.330 -9.218 -4.339 1.00 70.11 C ATOM 430 CG ASP A 32 -5.724 -9.414 -3.739 1.00 20.21 C ATOM 431 OD1 ASP A 32 -6.598 -10.048 -4.348 1.00 41.02 O ATOM 432 OD2 ASP A 32 -5.899 -8.875 -2.580 1.00 34.53 O ATOM 0 H ASP A 32 -4.652 -11.138 -5.993 1.00 34.01 H new ATOM 0 HA ASP A 32 -4.924 -8.239 -6.159 1.00 45.44 H new ATOM 0 HB2 ASP A 32 -3.705 -10.064 -4.053 1.00 70.11 H new ATOM 0 HB3 ASP A 32 -3.882 -8.328 -3.897 1.00 70.11 H new ATOM 437 N MET A 33 -2.665 -7.956 -7.239 1.00 20.33 N ATOM 438 CA MET A 33 -1.336 -7.644 -7.738 1.00 33.24 C ATOM 439 C MET A 33 -0.308 -7.662 -6.606 1.00 1.23 C ATOM 440 O MET A 33 -0.544 -7.099 -5.538 1.00 43.30 O ATOM 441 CB MET A 33 -1.349 -6.263 -8.395 1.00 72.32 C ATOM 442 CG MET A 33 -1.441 -6.381 -9.918 1.00 5.23 C ATOM 443 SD MET A 33 -0.519 -5.060 -10.689 1.00 14.25 S ATOM 444 CE MET A 33 -1.800 -3.822 -10.815 1.00 35.44 C ATOM 0 H MET A 33 -3.420 -7.432 -7.681 1.00 20.33 H new ATOM 0 HA MET A 33 -1.055 -8.401 -8.470 1.00 33.24 H new ATOM 0 HB2 MET A 33 -2.194 -5.686 -8.020 1.00 72.32 H new ATOM 0 HB3 MET A 33 -0.445 -5.718 -8.123 1.00 72.32 H new ATOM 0 HG2 MET A 33 -1.049 -7.346 -10.241 1.00 5.23 H new ATOM 0 HG3 MET A 33 -2.484 -6.339 -10.232 1.00 5.23 H new ATOM 0 HE1 MET A 33 -1.889 -3.495 -11.851 1.00 35.44 H new ATOM 0 HE2 MET A 33 -2.749 -4.245 -10.485 1.00 35.44 H new ATOM 0 HE3 MET A 33 -1.545 -2.969 -10.186 1.00 35.44 H new ATOM 454 N VAL A 34 0.813 -8.315 -6.878 1.00 22.41 N ATOM 455 CA VAL A 34 1.879 -8.414 -5.896 1.00 32.24 C ATOM 456 C VAL A 34 2.845 -7.242 -6.079 1.00 62.40 C ATOM 457 O VAL A 34 2.824 -6.571 -7.109 1.00 62.33 O ATOM 458 CB VAL A 34 2.564 -9.778 -6.003 1.00 4.12 C ATOM 459 CG1 VAL A 34 3.379 -10.082 -4.744 1.00 3.24 C ATOM 460 CG2 VAL A 34 1.544 -10.884 -6.278 1.00 25.51 C ATOM 0 H VAL A 34 1.006 -8.781 -7.765 1.00 22.41 H new ATOM 0 HA VAL A 34 1.476 -8.347 -4.886 1.00 32.24 H new ATOM 0 HB VAL A 34 3.253 -9.742 -6.847 1.00 4.12 H new ATOM 0 HG11 VAL A 34 3.856 -11.057 -4.846 1.00 3.24 H new ATOM 0 HG12 VAL A 34 4.144 -9.316 -4.612 1.00 3.24 H new ATOM 0 HG13 VAL A 34 2.719 -10.089 -3.876 1.00 3.24 H new ATOM 0 HG21 VAL A 34 2.057 -11.843 -6.349 1.00 25.51 H new ATOM 0 HG22 VAL A 34 0.819 -10.920 -5.465 1.00 25.51 H new ATOM 0 HG23 VAL A 34 1.028 -10.678 -7.216 1.00 25.51 H new ATOM 470 N LYS A 35 3.672 -7.033 -5.064 1.00 74.31 N ATOM 471 CA LYS A 35 4.644 -5.954 -5.101 1.00 2.02 C ATOM 472 C LYS A 35 6.054 -6.546 -5.161 1.00 35.14 C ATOM 473 O LYS A 35 6.345 -7.534 -4.488 1.00 42.41 O ATOM 474 CB LYS A 35 4.427 -4.998 -3.926 1.00 44.01 C ATOM 475 CG LYS A 35 4.313 -5.765 -2.608 1.00 33.42 C ATOM 476 CD LYS A 35 2.848 -6.006 -2.239 1.00 54.33 C ATOM 477 CE LYS A 35 2.527 -7.501 -2.214 1.00 73.03 C ATOM 478 NZ LYS A 35 1.589 -7.812 -1.112 1.00 63.10 N ATOM 0 H LYS A 35 3.688 -7.593 -4.212 1.00 74.31 H new ATOM 0 HA LYS A 35 4.512 -5.352 -6.000 1.00 2.02 H new ATOM 0 HB2 LYS A 35 5.256 -4.292 -3.869 1.00 44.01 H new ATOM 0 HB3 LYS A 35 3.521 -4.414 -4.090 1.00 44.01 H new ATOM 0 HG2 LYS A 35 4.832 -6.720 -2.693 1.00 33.42 H new ATOM 0 HG3 LYS A 35 4.804 -5.204 -1.813 1.00 33.42 H new ATOM 0 HD2 LYS A 35 2.639 -5.569 -1.262 1.00 54.33 H new ATOM 0 HD3 LYS A 35 2.201 -5.504 -2.958 1.00 54.33 H new ATOM 0 HE2 LYS A 35 2.090 -7.801 -3.167 1.00 73.03 H new ATOM 0 HE3 LYS A 35 3.446 -8.074 -2.090 1.00 73.03 H new ATOM 0 HZ1 LYS A 35 1.382 -8.831 -1.110 1.00 63.10 H new ATOM 0 HZ2 LYS A 35 2.019 -7.544 -0.204 1.00 63.10 H new ATOM 0 HZ3 LYS A 35 0.706 -7.280 -1.247 1.00 63.10 H new ATOM 491 N GLN A 36 6.890 -5.918 -5.973 1.00 3.45 N ATOM 492 CA GLN A 36 8.262 -6.370 -6.129 1.00 43.21 C ATOM 493 C GLN A 36 9.113 -5.903 -4.946 1.00 44.13 C ATOM 494 O GLN A 36 8.587 -5.377 -3.967 1.00 41.54 O ATOM 495 CB GLN A 36 8.852 -5.883 -7.455 1.00 23.43 C ATOM 496 CG GLN A 36 7.823 -5.982 -8.581 1.00 71.54 C ATOM 497 CD GLN A 36 7.621 -7.436 -9.016 1.00 42.44 C ATOM 498 OE1 GLN A 36 8.468 -8.043 -9.651 1.00 34.13 O ATOM 499 NE2 GLN A 36 6.457 -7.956 -8.639 1.00 70.04 N ATOM 0 H GLN A 36 6.644 -5.100 -6.530 1.00 3.45 H new ATOM 0 HA GLN A 36 8.265 -7.460 -6.146 1.00 43.21 H new ATOM 0 HB2 GLN A 36 9.185 -4.850 -7.352 1.00 23.43 H new ATOM 0 HB3 GLN A 36 9.730 -6.478 -7.707 1.00 23.43 H new ATOM 0 HG2 GLN A 36 6.873 -5.563 -8.248 1.00 71.54 H new ATOM 0 HG3 GLN A 36 8.153 -5.387 -9.433 1.00 71.54 H new ATOM 0 HE21 GLN A 36 5.794 -7.391 -8.109 1.00 70.04 H new ATOM 0 HE22 GLN A 36 6.227 -8.920 -8.880 1.00 70.04 H new ATOM 548 N GLY B 4 4.647 2.741 -20.775 1.00 12.45 N ATOM 549 CA GLY B 4 4.775 4.180 -20.623 1.00 15.34 C ATOM 550 C GLY B 4 3.405 4.837 -20.440 1.00 53.13 C ATOM 551 O GLY B 4 3.294 6.063 -20.444 1.00 62.40 O ATOM 0 HA2 GLY B 4 5.407 4.404 -19.764 1.00 15.34 H new ATOM 0 HA3 GLY B 4 5.269 4.599 -21.500 1.00 15.34 H new ATOM 555 N ASP B 5 2.396 3.994 -20.285 1.00 32.45 N ATOM 556 CA ASP B 5 1.038 4.477 -20.100 1.00 73.21 C ATOM 557 C ASP B 5 0.747 4.611 -18.605 1.00 21.54 C ATOM 558 O ASP B 5 1.265 3.841 -17.797 1.00 11.25 O ATOM 559 CB ASP B 5 0.021 3.500 -20.694 1.00 63.35 C ATOM 560 CG ASP B 5 -0.261 3.688 -22.186 1.00 21.11 C ATOM 561 OD1 ASP B 5 0.472 4.398 -22.891 1.00 4.14 O ATOM 562 OD2 ASP B 5 -1.298 3.059 -22.629 1.00 11.50 O ATOM 0 H ASP B 5 2.491 2.978 -20.284 1.00 32.45 H new ATOM 0 HA ASP B 5 0.951 5.440 -20.604 1.00 73.21 H new ATOM 0 HB2 ASP B 5 0.379 2.483 -20.533 1.00 63.35 H new ATOM 0 HB3 ASP B 5 -0.917 3.598 -20.147 1.00 63.35 H new ATOM 567 N VAL B 6 -0.080 5.594 -18.281 1.00 34.53 N ATOM 568 CA VAL B 6 -0.447 5.838 -16.896 1.00 4.42 C ATOM 569 C VAL B 6 -1.965 5.725 -16.746 1.00 42.44 C ATOM 570 O VAL B 6 -2.714 6.233 -17.580 1.00 44.31 O ATOM 571 CB VAL B 6 0.100 7.193 -16.442 1.00 33.24 C ATOM 572 CG1 VAL B 6 -0.782 7.802 -15.350 1.00 63.12 C ATOM 573 CG2 VAL B 6 1.550 7.070 -15.971 1.00 25.44 C ATOM 0 H VAL B 6 -0.507 6.231 -18.954 1.00 34.53 H new ATOM 0 HA VAL B 6 -0.001 5.087 -16.245 1.00 4.42 H new ATOM 0 HB VAL B 6 0.083 7.865 -17.300 1.00 33.24 H new ATOM 0 HG11 VAL B 6 -0.371 8.764 -15.045 1.00 63.12 H new ATOM 0 HG12 VAL B 6 -1.792 7.944 -15.735 1.00 63.12 H new ATOM 0 HG13 VAL B 6 -0.812 7.132 -14.491 1.00 63.12 H new ATOM 0 HG21 VAL B 6 1.914 8.047 -15.654 1.00 25.44 H new ATOM 0 HG22 VAL B 6 1.603 6.374 -15.134 1.00 25.44 H new ATOM 0 HG23 VAL B 6 2.168 6.701 -16.789 1.00 25.44 H new ATOM 583 N TYR B 7 -2.375 5.056 -15.679 1.00 71.05 N ATOM 584 CA TYR B 7 -3.790 4.871 -15.410 1.00 10.12 C ATOM 585 C TYR B 7 -4.179 5.487 -14.065 1.00 2.24 C ATOM 586 O TYR B 7 -3.418 5.414 -13.101 1.00 64.33 O ATOM 587 CB TYR B 7 -4.013 3.358 -15.347 1.00 13.23 C ATOM 588 CG TYR B 7 -4.273 2.710 -16.709 1.00 32.13 C ATOM 589 CD1 TYR B 7 -3.385 2.904 -17.746 1.00 4.01 C ATOM 590 CD2 TYR B 7 -5.397 1.932 -16.898 1.00 54.43 C ATOM 591 CE1 TYR B 7 -3.630 2.294 -19.027 1.00 24.30 C ATOM 592 CE2 TYR B 7 -5.643 1.323 -18.179 1.00 54.14 C ATOM 593 CZ TYR B 7 -4.747 1.534 -19.181 1.00 62.54 C ATOM 594 OH TYR B 7 -4.979 0.958 -20.391 1.00 60.22 O ATOM 0 H TYR B 7 -1.751 4.635 -14.990 1.00 71.05 H new ATOM 0 HA TYR B 7 -4.392 5.352 -16.181 1.00 10.12 H new ATOM 0 HB2 TYR B 7 -3.138 2.891 -14.895 1.00 13.23 H new ATOM 0 HB3 TYR B 7 -4.859 3.153 -14.691 1.00 13.23 H new ATOM 0 HD1 TYR B 7 -2.506 3.513 -17.597 1.00 4.01 H new ATOM 0 HD2 TYR B 7 -6.092 1.780 -16.085 1.00 54.43 H new ATOM 0 HE1 TYR B 7 -2.942 2.437 -19.847 1.00 24.30 H new ATOM 0 HE2 TYR B 7 -6.519 0.712 -18.341 1.00 54.14 H new ATOM 0 HH TYR B 7 -5.812 0.443 -20.354 1.00 60.22 H new ATOM 604 N LYS B 8 -5.363 6.082 -14.043 1.00 24.15 N ATOM 605 CA LYS B 8 -5.861 6.711 -12.831 1.00 32.23 C ATOM 606 C LYS B 8 -7.324 6.317 -12.622 1.00 14.14 C ATOM 607 O LYS B 8 -8.043 6.050 -13.583 1.00 40.34 O ATOM 608 CB LYS B 8 -5.632 8.224 -12.880 1.00 73.42 C ATOM 609 CG LYS B 8 -6.314 8.919 -11.700 1.00 1.12 C ATOM 610 CD LYS B 8 -6.072 10.429 -11.740 1.00 42.12 C ATOM 611 CE LYS B 8 -6.548 11.096 -10.448 1.00 34.12 C ATOM 612 NZ LYS B 8 -5.581 12.125 -10.008 1.00 50.03 N ATOM 0 H LYS B 8 -5.991 6.142 -14.844 1.00 24.15 H new ATOM 0 HA LYS B 8 -5.307 6.356 -11.962 1.00 32.23 H new ATOM 0 HB2 LYS B 8 -4.563 8.435 -12.862 1.00 73.42 H new ATOM 0 HB3 LYS B 8 -6.020 8.624 -13.817 1.00 73.42 H new ATOM 0 HG2 LYS B 8 -7.385 8.718 -11.724 1.00 1.12 H new ATOM 0 HG3 LYS B 8 -5.934 8.511 -10.764 1.00 1.12 H new ATOM 0 HD2 LYS B 8 -5.010 10.627 -11.885 1.00 42.12 H new ATOM 0 HD3 LYS B 8 -6.596 10.862 -12.592 1.00 42.12 H new ATOM 0 HE2 LYS B 8 -7.526 11.551 -10.606 1.00 34.12 H new ATOM 0 HE3 LYS B 8 -6.669 10.345 -9.667 1.00 34.12 H new ATOM 0 HZ1 LYS B 8 -5.920 12.567 -9.130 1.00 50.03 H new ATOM 0 HZ2 LYS B 8 -4.656 11.682 -9.837 1.00 50.03 H new ATOM 0 HZ3 LYS B 8 -5.486 12.851 -10.747 1.00 50.03 H new ATOM 625 N CYS B 9 -7.723 6.294 -11.358 1.00 22.42 N ATOM 626 CA CYS B 9 -9.087 5.936 -11.011 1.00 0.03 C ATOM 627 C CYS B 9 -9.895 7.225 -10.851 1.00 50.22 C ATOM 628 O CYS B 9 -9.327 8.315 -10.799 1.00 15.23 O ATOM 629 CB CYS B 9 -9.141 5.069 -9.751 1.00 13.45 C ATOM 630 SG CYS B 9 -10.771 4.301 -9.417 1.00 44.13 S ATOM 0 H CYS B 9 -7.125 6.518 -10.562 1.00 22.42 H new ATOM 0 HA CYS B 9 -9.521 5.332 -11.807 1.00 0.03 H new ATOM 0 HB2 CYS B 9 -8.394 4.280 -9.837 1.00 13.45 H new ATOM 0 HB3 CYS B 9 -8.861 5.681 -8.894 1.00 13.45 H new ATOM 0 HG CYS B 9 -10.663 3.007 -9.485 1.00 44.13 H new ATOM 635 N GLU B 10 -11.208 7.059 -10.778 1.00 21.30 N ATOM 636 CA GLU B 10 -12.100 8.195 -10.626 1.00 4.51 C ATOM 637 C GLU B 10 -12.733 8.191 -9.233 1.00 21.42 C ATOM 638 O GLU B 10 -13.459 9.116 -8.874 1.00 41.24 O ATOM 639 CB GLU B 10 -13.173 8.200 -11.717 1.00 12.23 C ATOM 640 CG GLU B 10 -12.575 7.832 -13.076 1.00 30.32 C ATOM 641 CD GLU B 10 -12.679 9.002 -14.056 1.00 63.11 C ATOM 642 OE1 GLU B 10 -12.091 10.067 -13.813 1.00 52.31 O ATOM 643 OE2 GLU B 10 -13.399 8.776 -15.102 1.00 20.44 O ATOM 0 H GLU B 10 -11.675 6.153 -10.821 1.00 21.30 H new ATOM 0 HA GLU B 10 -11.515 9.108 -10.734 1.00 4.51 H new ATOM 0 HB2 GLU B 10 -13.962 7.493 -11.459 1.00 12.23 H new ATOM 0 HB3 GLU B 10 -13.634 9.186 -11.774 1.00 12.23 H new ATOM 0 HG2 GLU B 10 -11.530 7.548 -12.953 1.00 30.32 H new ATOM 0 HG3 GLU B 10 -13.095 6.965 -13.483 1.00 30.32 H new ATOM 650 N LEU B 11 -12.435 7.137 -8.486 1.00 40.32 N ATOM 651 CA LEU B 11 -12.966 6.999 -7.141 1.00 31.02 C ATOM 652 C LEU B 11 -11.817 7.072 -6.134 1.00 13.44 C ATOM 653 O LEU B 11 -11.610 8.104 -5.496 1.00 61.12 O ATOM 654 CB LEU B 11 -13.806 5.726 -7.024 1.00 40.35 C ATOM 655 CG LEU B 11 -14.124 5.009 -8.339 1.00 25.52 C ATOM 656 CD1 LEU B 11 -14.477 3.542 -8.091 1.00 70.51 C ATOM 657 CD2 LEU B 11 -15.223 5.740 -9.111 1.00 42.43 C ATOM 0 H LEU B 11 -11.833 6.371 -8.787 1.00 40.32 H new ATOM 0 HA LEU B 11 -13.643 7.822 -6.913 1.00 31.02 H new ATOM 0 HB2 LEU B 11 -13.283 5.028 -6.370 1.00 40.35 H new ATOM 0 HB3 LEU B 11 -14.746 5.979 -6.534 1.00 40.35 H new ATOM 0 HG LEU B 11 -13.229 5.025 -8.961 1.00 25.52 H new ATOM 0 HD11 LEU B 11 -14.699 3.055 -9.041 1.00 70.51 H new ATOM 0 HD12 LEU B 11 -13.635 3.041 -7.614 1.00 70.51 H new ATOM 0 HD13 LEU B 11 -15.350 3.483 -7.441 1.00 70.51 H new ATOM 0 HD21 LEU B 11 -15.429 5.210 -10.041 1.00 42.43 H new ATOM 0 HD22 LEU B 11 -16.129 5.778 -8.506 1.00 42.43 H new ATOM 0 HD23 LEU B 11 -14.895 6.755 -9.337 1.00 42.43 H new ATOM 669 N CYS B 12 -11.100 5.964 -6.022 1.00 63.32 N ATOM 670 CA CYS B 12 -9.977 5.889 -5.103 1.00 43.41 C ATOM 671 C CYS B 12 -8.932 6.920 -5.536 1.00 13.34 C ATOM 672 O CYS B 12 -8.064 7.297 -4.750 1.00 32.12 O ATOM 673 CB CYS B 12 -9.392 4.477 -5.038 1.00 52.12 C ATOM 674 SG CYS B 12 -8.762 3.833 -6.631 1.00 15.34 S ATOM 0 H CYS B 12 -11.275 5.110 -6.552 1.00 63.32 H new ATOM 0 HA CYS B 12 -10.315 6.118 -4.092 1.00 43.41 H new ATOM 0 HB2 CYS B 12 -8.579 4.469 -4.312 1.00 52.12 H new ATOM 0 HB3 CYS B 12 -10.159 3.798 -4.665 1.00 52.12 H new ATOM 0 HG CYS B 12 -9.642 4.046 -7.564 1.00 15.34 H new ATOM 679 N GLY B 13 -9.051 7.347 -6.784 1.00 25.31 N ATOM 680 CA GLY B 13 -8.128 8.327 -7.330 1.00 63.34 C ATOM 681 C GLY B 13 -6.696 7.787 -7.340 1.00 33.31 C ATOM 682 O GLY B 13 -5.742 8.547 -7.187 1.00 23.12 O ATOM 0 H GLY B 13 -9.772 7.032 -7.433 1.00 25.31 H new ATOM 0 HA2 GLY B 13 -8.429 8.589 -8.344 1.00 63.34 H new ATOM 0 HA3 GLY B 13 -8.171 9.242 -6.738 1.00 63.34 H new ATOM 686 N GLN B 14 -6.593 6.478 -7.520 1.00 43.04 N ATOM 687 CA GLN B 14 -5.294 5.827 -7.552 1.00 12.21 C ATOM 688 C GLN B 14 -4.687 5.921 -8.953 1.00 12.12 C ATOM 689 O GLN B 14 -5.372 5.688 -9.947 1.00 71.42 O ATOM 690 CB GLN B 14 -5.400 4.371 -7.096 1.00 30.04 C ATOM 691 CG GLN B 14 -4.073 3.636 -7.295 1.00 2.41 C ATOM 692 CD GLN B 14 -4.307 2.186 -7.722 1.00 35.13 C ATOM 693 OE1 GLN B 14 -4.029 1.788 -8.840 1.00 64.14 O ATOM 694 NE2 GLN B 14 -4.835 1.421 -6.770 1.00 23.42 N ATOM 0 H GLN B 14 -7.388 5.851 -7.645 1.00 43.04 H new ATOM 0 HA GLN B 14 -4.633 6.344 -6.856 1.00 12.21 H new ATOM 0 HB2 GLN B 14 -5.685 4.335 -6.045 1.00 30.04 H new ATOM 0 HB3 GLN B 14 -6.187 3.867 -7.657 1.00 30.04 H new ATOM 0 HG2 GLN B 14 -3.479 4.150 -8.051 1.00 2.41 H new ATOM 0 HG3 GLN B 14 -3.499 3.658 -6.369 1.00 2.41 H new ATOM 0 HE21 GLN B 14 -5.044 1.818 -5.854 1.00 23.42 H new ATOM 0 HE22 GLN B 14 -5.031 0.437 -6.956 1.00 23.42 H new ATOM 703 N VAL B 15 -3.408 6.263 -8.987 1.00 1.42 N ATOM 704 CA VAL B 15 -2.701 6.390 -10.250 1.00 2.42 C ATOM 705 C VAL B 15 -1.507 5.434 -10.260 1.00 22.41 C ATOM 706 O VAL B 15 -0.766 5.349 -9.281 1.00 52.12 O ATOM 707 CB VAL B 15 -2.299 7.849 -10.480 1.00 62.23 C ATOM 708 CG1 VAL B 15 -1.748 8.049 -11.894 1.00 15.33 C ATOM 709 CG2 VAL B 15 -3.474 8.791 -10.211 1.00 33.23 C ATOM 0 H VAL B 15 -2.843 6.456 -8.160 1.00 1.42 H new ATOM 0 HA VAL B 15 -3.349 6.110 -11.080 1.00 2.42 H new ATOM 0 HB VAL B 15 -1.506 8.093 -9.773 1.00 62.23 H new ATOM 0 HG11 VAL B 15 -1.470 9.094 -12.032 1.00 15.33 H new ATOM 0 HG12 VAL B 15 -0.870 7.418 -12.035 1.00 15.33 H new ATOM 0 HG13 VAL B 15 -2.511 7.778 -12.624 1.00 15.33 H new ATOM 0 HG21 VAL B 15 -3.161 9.821 -10.382 1.00 33.23 H new ATOM 0 HG22 VAL B 15 -4.298 8.546 -10.882 1.00 33.23 H new ATOM 0 HG23 VAL B 15 -3.802 8.678 -9.178 1.00 33.23 H new ATOM 719 N VAL B 16 -1.358 4.736 -11.376 1.00 45.31 N ATOM 720 CA VAL B 16 -0.267 3.789 -11.526 1.00 63.23 C ATOM 721 C VAL B 16 0.279 3.868 -12.953 1.00 64.02 C ATOM 722 O VAL B 16 -0.374 4.410 -13.843 1.00 33.42 O ATOM 723 CB VAL B 16 -0.738 2.383 -11.144 1.00 45.41 C ATOM 724 CG1 VAL B 16 -0.949 2.270 -9.633 1.00 35.24 C ATOM 725 CG2 VAL B 16 -2.009 2.005 -11.906 1.00 3.31 C ATOM 0 H VAL B 16 -1.975 4.808 -12.185 1.00 45.31 H new ATOM 0 HA VAL B 16 0.551 4.039 -10.850 1.00 63.23 H new ATOM 0 HB VAL B 16 0.043 1.678 -11.427 1.00 45.41 H new ATOM 0 HG11 VAL B 16 -1.283 1.262 -9.387 1.00 35.24 H new ATOM 0 HG12 VAL B 16 -0.011 2.477 -9.118 1.00 35.24 H new ATOM 0 HG13 VAL B 16 -1.703 2.990 -9.316 1.00 35.24 H new ATOM 0 HG21 VAL B 16 -2.322 1.002 -11.616 1.00 3.31 H new ATOM 0 HG22 VAL B 16 -2.801 2.715 -11.668 1.00 3.31 H new ATOM 0 HG23 VAL B 16 -1.811 2.028 -12.978 1.00 3.31 H new ATOM 735 N LYS B 17 1.473 3.319 -13.128 1.00 61.10 N ATOM 736 CA LYS B 17 2.114 3.321 -14.432 1.00 20.01 C ATOM 737 C LYS B 17 2.142 1.894 -14.983 1.00 55.51 C ATOM 738 O LYS B 17 2.006 0.930 -14.231 1.00 1.44 O ATOM 739 CB LYS B 17 3.495 3.975 -14.348 1.00 73.31 C ATOM 740 CG LYS B 17 4.463 3.341 -15.350 1.00 13.25 C ATOM 741 CD LYS B 17 4.278 3.940 -16.745 1.00 62.33 C ATOM 742 CE LYS B 17 5.288 5.061 -16.998 1.00 13.41 C ATOM 743 NZ LYS B 17 6.636 4.501 -17.238 1.00 41.34 N ATOM 0 H LYS B 17 2.013 2.870 -12.388 1.00 61.10 H new ATOM 0 HA LYS B 17 1.543 3.925 -15.137 1.00 20.01 H new ATOM 0 HB2 LYS B 17 3.408 5.043 -14.546 1.00 73.31 H new ATOM 0 HB3 LYS B 17 3.891 3.870 -13.338 1.00 73.31 H new ATOM 0 HG2 LYS B 17 5.489 3.496 -15.017 1.00 13.25 H new ATOM 0 HG3 LYS B 17 4.299 2.264 -15.388 1.00 13.25 H new ATOM 0 HD2 LYS B 17 4.398 3.161 -17.498 1.00 62.33 H new ATOM 0 HD3 LYS B 17 3.265 4.329 -16.846 1.00 62.33 H new ATOM 0 HE2 LYS B 17 4.975 5.653 -17.858 1.00 13.41 H new ATOM 0 HE3 LYS B 17 5.315 5.734 -16.141 1.00 13.41 H new ATOM 0 HZ1 LYS B 17 7.247 5.233 -17.653 1.00 41.34 H new ATOM 0 HZ2 LYS B 17 7.044 4.179 -16.337 1.00 41.34 H new ATOM 0 HZ3 LYS B 17 6.566 3.697 -17.893 1.00 41.34 H new ATOM 756 N VAL B 18 2.318 1.804 -16.294 1.00 11.52 N ATOM 757 CA VAL B 18 2.364 0.512 -16.955 1.00 25.40 C ATOM 758 C VAL B 18 3.811 0.193 -17.341 1.00 60.32 C ATOM 759 O VAL B 18 4.242 0.498 -18.452 1.00 12.22 O ATOM 760 CB VAL B 18 1.411 0.501 -18.151 1.00 61.44 C ATOM 761 CG1 VAL B 18 1.584 -0.774 -18.980 1.00 21.44 C ATOM 762 CG2 VAL B 18 -0.041 0.666 -17.697 1.00 21.23 C ATOM 0 H VAL B 18 2.430 2.605 -16.915 1.00 11.52 H new ATOM 0 HA VAL B 18 2.026 -0.274 -16.280 1.00 25.40 H new ATOM 0 HB VAL B 18 1.663 1.350 -18.786 1.00 61.44 H new ATOM 0 HG11 VAL B 18 0.894 -0.756 -19.824 1.00 21.44 H new ATOM 0 HG12 VAL B 18 2.608 -0.832 -19.349 1.00 21.44 H new ATOM 0 HG13 VAL B 18 1.373 -1.644 -18.358 1.00 21.44 H new ATOM 0 HG21 VAL B 18 -0.698 0.655 -18.567 1.00 21.23 H new ATOM 0 HG22 VAL B 18 -0.309 -0.153 -17.030 1.00 21.23 H new ATOM 0 HG23 VAL B 18 -0.152 1.614 -17.171 1.00 21.23 H new ATOM 772 N LEU B 19 4.519 -0.417 -16.402 1.00 65.22 N ATOM 773 CA LEU B 19 5.907 -0.780 -16.629 1.00 43.01 C ATOM 774 C LEU B 19 5.973 -1.905 -17.664 1.00 21.23 C ATOM 775 O LEU B 19 6.817 -1.884 -18.558 1.00 71.21 O ATOM 776 CB LEU B 19 6.596 -1.120 -15.306 1.00 22.10 C ATOM 777 CG LEU B 19 8.069 -0.722 -15.195 1.00 45.34 C ATOM 778 CD1 LEU B 19 8.257 0.404 -14.177 1.00 4.41 C ATOM 779 CD2 LEU B 19 8.943 -1.936 -14.875 1.00 32.44 C ATOM 0 H LEU B 19 4.157 -0.669 -15.482 1.00 65.22 H new ATOM 0 HA LEU B 19 6.459 0.065 -17.041 1.00 43.01 H new ATOM 0 HB2 LEU B 19 6.047 -0.635 -14.498 1.00 22.10 H new ATOM 0 HB3 LEU B 19 6.518 -2.195 -15.144 1.00 22.10 H new ATOM 0 HG LEU B 19 8.393 -0.339 -16.163 1.00 45.34 H new ATOM 0 HD11 LEU B 19 9.313 0.668 -14.117 1.00 4.41 H new ATOM 0 HD12 LEU B 19 7.682 1.276 -14.489 1.00 4.41 H new ATOM 0 HD13 LEU B 19 7.910 0.072 -13.199 1.00 4.41 H new ATOM 0 HD21 LEU B 19 9.985 -1.625 -14.802 1.00 32.44 H new ATOM 0 HD22 LEU B 19 8.627 -2.372 -13.927 1.00 32.44 H new ATOM 0 HD23 LEU B 19 8.841 -2.677 -15.668 1.00 32.44 H new ATOM 791 N GLU B 20 5.070 -2.863 -17.507 1.00 42.34 N ATOM 792 CA GLU B 20 5.015 -3.995 -18.416 1.00 55.21 C ATOM 793 C GLU B 20 3.570 -4.258 -18.849 1.00 42.41 C ATOM 794 O GLU B 20 2.726 -4.608 -18.026 1.00 71.20 O ATOM 795 CB GLU B 20 5.632 -5.241 -17.779 1.00 33.25 C ATOM 796 CG GLU B 20 5.205 -6.507 -18.524 1.00 24.01 C ATOM 797 CD GLU B 20 5.792 -6.535 -19.937 1.00 71.40 C ATOM 798 OE1 GLU B 20 7.017 -6.932 -20.011 1.00 2.13 O ATOM 799 OE2 GLU B 20 5.098 -6.190 -20.905 1.00 32.23 O ATOM 0 H GLU B 20 4.371 -2.878 -16.764 1.00 42.34 H new ATOM 0 HA GLU B 20 5.601 -3.753 -19.302 1.00 55.21 H new ATOM 0 HB2 GLU B 20 6.719 -5.158 -17.789 1.00 33.25 H new ATOM 0 HB3 GLU B 20 5.327 -5.309 -16.735 1.00 33.25 H new ATOM 0 HG2 GLU B 20 5.535 -7.387 -17.972 1.00 24.01 H new ATOM 0 HG3 GLU B 20 4.117 -6.553 -18.577 1.00 24.01 H new ATOM 806 N GLU B 21 3.331 -4.079 -20.140 1.00 3.03 N ATOM 807 CA GLU B 21 2.004 -4.293 -20.692 1.00 23.21 C ATOM 808 C GLU B 21 1.453 -5.646 -20.239 1.00 21.31 C ATOM 809 O GLU B 21 2.216 -6.544 -19.884 1.00 32.24 O ATOM 810 CB GLU B 21 2.022 -4.190 -22.218 1.00 34.53 C ATOM 811 CG GLU B 21 2.501 -2.809 -22.669 1.00 54.03 C ATOM 812 CD GLU B 21 2.509 -2.703 -24.196 1.00 31.13 C ATOM 813 OE1 GLU B 21 1.581 -3.194 -24.856 1.00 23.32 O ATOM 814 OE2 GLU B 21 3.524 -2.082 -24.693 1.00 70.41 O ATOM 0 H GLU B 21 4.034 -3.788 -20.820 1.00 3.03 H new ATOM 0 HA GLU B 21 1.344 -3.511 -20.316 1.00 23.21 H new ATOM 0 HB2 GLU B 21 2.676 -4.958 -22.630 1.00 34.53 H new ATOM 0 HB3 GLU B 21 1.023 -4.378 -22.611 1.00 34.53 H new ATOM 0 HG2 GLU B 21 1.851 -2.040 -22.251 1.00 54.03 H new ATOM 0 HG3 GLU B 21 3.503 -2.624 -22.283 1.00 54.03 H new ATOM 821 N GLY B 22 0.133 -5.751 -20.268 1.00 14.05 N ATOM 822 CA GLY B 22 -0.530 -6.980 -19.865 1.00 62.21 C ATOM 823 C GLY B 22 -1.845 -7.169 -20.624 1.00 10.22 C ATOM 824 O GLY B 22 -2.333 -6.241 -21.265 1.00 53.20 O ATOM 0 H GLY B 22 -0.496 -5.005 -20.564 1.00 14.05 H new ATOM 0 HA2 GLY B 22 0.127 -7.830 -20.052 1.00 62.21 H new ATOM 0 HA3 GLY B 22 -0.725 -6.957 -18.793 1.00 62.21 H new ATOM 828 N GLY B 23 -2.380 -8.377 -20.525 1.00 11.20 N ATOM 829 CA GLY B 23 -3.629 -8.699 -21.194 1.00 12.12 C ATOM 830 C GLY B 23 -4.719 -9.052 -20.181 1.00 15.53 C ATOM 831 O GLY B 23 -5.350 -10.102 -20.282 1.00 33.34 O ATOM 0 H GLY B 23 -1.971 -9.144 -19.992 1.00 11.20 H new ATOM 0 HA2 GLY B 23 -3.951 -7.851 -21.799 1.00 12.12 H new ATOM 0 HA3 GLY B 23 -3.476 -9.536 -21.875 1.00 12.12 H new ATOM 835 N GLY B 24 -4.907 -8.153 -19.225 1.00 73.22 N ATOM 836 CA GLY B 24 -5.910 -8.356 -18.193 1.00 60.34 C ATOM 837 C GLY B 24 -6.658 -7.055 -17.891 1.00 60.14 C ATOM 838 O GLY B 24 -6.857 -6.229 -18.781 1.00 30.32 O ATOM 0 H GLY B 24 -4.382 -7.283 -19.144 1.00 73.22 H new ATOM 0 HA2 GLY B 24 -6.618 -9.120 -18.514 1.00 60.34 H new ATOM 0 HA3 GLY B 24 -5.433 -8.725 -17.285 1.00 60.34 H new ATOM 842 N THR B 25 -7.052 -6.915 -16.635 1.00 4.32 N ATOM 843 CA THR B 25 -7.773 -5.729 -16.205 1.00 1.31 C ATOM 844 C THR B 25 -7.187 -5.194 -14.896 1.00 40.41 C ATOM 845 O THR B 25 -6.791 -5.968 -14.026 1.00 65.03 O ATOM 846 CB THR B 25 -9.257 -6.088 -16.104 1.00 44.01 C ATOM 847 OG1 THR B 25 -9.687 -6.167 -17.459 1.00 64.14 O ATOM 848 CG2 THR B 25 -10.095 -4.954 -15.512 1.00 13.21 C ATOM 0 H THR B 25 -6.886 -7.603 -15.901 1.00 4.32 H new ATOM 0 HA THR B 25 -7.668 -4.919 -16.927 1.00 1.31 H new ATOM 0 HB THR B 25 -9.373 -6.982 -15.492 1.00 44.01 H new ATOM 0 HG1 THR B 25 -10.639 -6.397 -17.487 1.00 64.14 H new ATOM 0 HG21 THR B 25 -11.140 -5.261 -15.463 1.00 13.21 H new ATOM 0 HG22 THR B 25 -9.737 -4.723 -14.509 1.00 13.21 H new ATOM 0 HG23 THR B 25 -10.006 -4.069 -16.142 1.00 13.21 H new ATOM 856 N LEU B 26 -7.150 -3.872 -14.798 1.00 31.50 N ATOM 857 CA LEU B 26 -6.620 -3.225 -13.611 1.00 4.52 C ATOM 858 C LEU B 26 -7.779 -2.779 -12.716 1.00 62.43 C ATOM 859 O LEU B 26 -8.258 -1.652 -12.830 1.00 1.21 O ATOM 860 CB LEU B 26 -5.672 -2.089 -13.998 1.00 64.32 C ATOM 861 CG LEU B 26 -4.310 -2.512 -14.554 1.00 62.14 C ATOM 862 CD1 LEU B 26 -3.440 -1.292 -14.861 1.00 64.33 C ATOM 863 CD2 LEU B 26 -3.612 -3.492 -13.608 1.00 42.41 C ATOM 0 H LEU B 26 -7.479 -3.233 -15.522 1.00 31.50 H new ATOM 0 HA LEU B 26 -6.021 -3.927 -13.031 1.00 4.52 H new ATOM 0 HB2 LEU B 26 -6.168 -1.466 -14.742 1.00 64.32 H new ATOM 0 HB3 LEU B 26 -5.506 -1.466 -13.119 1.00 64.32 H new ATOM 0 HG LEU B 26 -4.473 -3.035 -15.496 1.00 62.14 H new ATOM 0 HD11 LEU B 26 -2.478 -1.621 -15.255 1.00 64.33 H new ATOM 0 HD12 LEU B 26 -3.940 -0.666 -15.600 1.00 64.33 H new ATOM 0 HD13 LEU B 26 -3.281 -0.719 -13.947 1.00 64.33 H new ATOM 0 HD21 LEU B 26 -2.647 -3.777 -14.027 1.00 42.41 H new ATOM 0 HD22 LEU B 26 -3.461 -3.017 -12.639 1.00 42.41 H new ATOM 0 HD23 LEU B 26 -4.230 -4.381 -13.484 1.00 42.41 H new ATOM 875 N VAL B 27 -8.198 -3.688 -11.848 1.00 23.55 N ATOM 876 CA VAL B 27 -9.291 -3.403 -10.936 1.00 33.53 C ATOM 877 C VAL B 27 -8.764 -2.589 -9.752 1.00 53.24 C ATOM 878 O VAL B 27 -7.563 -2.578 -9.488 1.00 45.43 O ATOM 879 CB VAL B 27 -9.970 -4.707 -10.508 1.00 50.22 C ATOM 880 CG1 VAL B 27 -10.621 -4.560 -9.132 1.00 1.14 C ATOM 881 CG2 VAL B 27 -10.992 -5.160 -11.552 1.00 64.21 C ATOM 0 H VAL B 27 -7.800 -4.623 -11.757 1.00 23.55 H new ATOM 0 HA VAL B 27 -10.053 -2.801 -11.431 1.00 33.53 H new ATOM 0 HB VAL B 27 -9.202 -5.477 -10.434 1.00 50.22 H new ATOM 0 HG11 VAL B 27 -11.096 -5.500 -8.852 1.00 1.14 H new ATOM 0 HG12 VAL B 27 -9.860 -4.304 -8.395 1.00 1.14 H new ATOM 0 HG13 VAL B 27 -11.372 -3.771 -9.167 1.00 1.14 H new ATOM 0 HG21 VAL B 27 -11.460 -6.088 -11.224 1.00 64.21 H new ATOM 0 HG22 VAL B 27 -11.755 -4.391 -11.671 1.00 64.21 H new ATOM 0 HG23 VAL B 27 -10.490 -5.324 -12.505 1.00 64.21 H new ATOM 891 N CYS B 28 -9.689 -1.926 -9.072 1.00 63.10 N ATOM 892 CA CYS B 28 -9.331 -1.111 -7.924 1.00 11.21 C ATOM 893 C CYS B 28 -10.621 -0.605 -7.274 1.00 33.20 C ATOM 894 O CYS B 28 -11.554 -0.204 -7.968 1.00 74.20 O ATOM 895 CB CYS B 28 -8.400 0.039 -8.314 1.00 22.22 C ATOM 896 SG CYS B 28 -9.197 1.381 -9.268 1.00 42.54 S ATOM 0 H CYS B 28 -10.684 -1.937 -9.294 1.00 63.10 H new ATOM 0 HA CYS B 28 -8.775 -1.714 -7.206 1.00 11.21 H new ATOM 0 HB2 CYS B 28 -7.970 0.463 -7.407 1.00 22.22 H new ATOM 0 HB3 CYS B 28 -7.574 -0.364 -8.900 1.00 22.22 H new ATOM 0 HG CYS B 28 -9.240 2.461 -8.545 1.00 42.54 H new ATOM 901 N CYS B 29 -10.633 -0.642 -5.949 1.00 41.42 N ATOM 902 CA CYS B 29 -11.793 -0.192 -5.198 1.00 44.44 C ATOM 903 C CYS B 29 -13.043 -0.798 -5.838 1.00 50.24 C ATOM 904 O CYS B 29 -13.888 -0.075 -6.363 1.00 35.22 O ATOM 905 CB CYS B 29 -11.867 1.335 -5.134 1.00 15.33 C ATOM 906 SG CYS B 29 -12.183 2.157 -6.739 1.00 11.14 S ATOM 0 H CYS B 29 -9.858 -0.977 -5.377 1.00 41.42 H new ATOM 0 HA CYS B 29 -11.715 -0.530 -4.165 1.00 44.44 H new ATOM 0 HB2 CYS B 29 -12.655 1.617 -4.436 1.00 15.33 H new ATOM 0 HB3 CYS B 29 -10.929 1.713 -4.727 1.00 15.33 H new ATOM 0 HG CYS B 29 -11.961 1.318 -7.707 1.00 11.14 H new ATOM 911 N GLY B 30 -13.121 -2.119 -5.773 1.00 73.12 N ATOM 912 CA GLY B 30 -14.254 -2.831 -6.340 1.00 15.25 C ATOM 913 C GLY B 30 -14.701 -2.192 -7.656 1.00 50.34 C ATOM 914 O GLY B 30 -15.887 -2.192 -7.979 1.00 12.54 O ATOM 0 H GLY B 30 -12.418 -2.715 -5.336 1.00 73.12 H new ATOM 0 HA2 GLY B 30 -13.984 -3.873 -6.511 1.00 15.25 H new ATOM 0 HA3 GLY B 30 -15.082 -2.828 -5.631 1.00 15.25 H new ATOM 918 N GLU B 31 -13.726 -1.663 -8.381 1.00 51.21 N ATOM 919 CA GLU B 31 -14.003 -1.022 -9.654 1.00 41.15 C ATOM 920 C GLU B 31 -12.904 -1.352 -10.666 1.00 35.50 C ATOM 921 O GLU B 31 -12.131 -2.288 -10.465 1.00 2.24 O ATOM 922 CB GLU B 31 -14.155 0.492 -9.486 1.00 60.43 C ATOM 923 CG GLU B 31 -15.592 0.934 -9.773 1.00 21.32 C ATOM 924 CD GLU B 31 -15.651 1.846 -11.000 1.00 24.40 C ATOM 925 OE1 GLU B 31 -14.979 1.574 -12.006 1.00 41.33 O ATOM 926 OE2 GLU B 31 -16.428 2.868 -10.883 1.00 10.11 O ATOM 0 H GLU B 31 -12.743 -1.666 -8.110 1.00 51.21 H new ATOM 0 HA GLU B 31 -14.948 -1.409 -10.034 1.00 41.15 H new ATOM 0 HB2 GLU B 31 -13.878 0.779 -8.471 1.00 60.43 H new ATOM 0 HB3 GLU B 31 -13.471 1.007 -10.160 1.00 60.43 H new ATOM 0 HG2 GLU B 31 -16.220 0.058 -9.936 1.00 21.32 H new ATOM 0 HG3 GLU B 31 -15.995 1.458 -8.906 1.00 21.32 H new ATOM 933 N ASP B 32 -12.869 -0.568 -11.733 1.00 14.43 N ATOM 934 CA ASP B 32 -11.878 -0.766 -12.776 1.00 1.24 C ATOM 935 C ASP B 32 -11.199 0.570 -13.089 1.00 35.11 C ATOM 936 O ASP B 32 -11.802 1.447 -13.704 1.00 53.55 O ATOM 937 CB ASP B 32 -12.527 -1.279 -14.063 1.00 21.14 C ATOM 938 CG ASP B 32 -11.858 -2.510 -14.677 1.00 51.11 C ATOM 939 OD1 ASP B 32 -12.072 -3.645 -14.225 1.00 61.30 O ATOM 940 OD2 ASP B 32 -11.079 -2.266 -15.676 1.00 20.03 O ATOM 0 H ASP B 32 -13.512 0.207 -11.898 1.00 14.43 H new ATOM 0 HA ASP B 32 -11.156 -1.500 -12.419 1.00 1.24 H new ATOM 0 HB2 ASP B 32 -13.571 -1.516 -13.857 1.00 21.14 H new ATOM 0 HB3 ASP B 32 -12.522 -0.476 -14.800 1.00 21.14 H new ATOM 945 N MET B 33 -9.954 0.682 -12.651 1.00 35.02 N ATOM 946 CA MET B 33 -9.187 1.895 -12.876 1.00 54.23 C ATOM 947 C MET B 33 -9.355 2.391 -14.315 1.00 32.55 C ATOM 948 O MET B 33 -9.668 1.609 -15.211 1.00 64.00 O ATOM 949 CB MET B 33 -7.707 1.623 -12.599 1.00 52.00 C ATOM 950 CG MET B 33 -7.147 2.625 -11.588 1.00 4.12 C ATOM 951 SD MET B 33 -5.486 2.160 -11.126 1.00 14.44 S ATOM 952 CE MET B 33 -4.556 3.089 -12.333 1.00 53.21 C ATOM 0 H MET B 33 -9.457 -0.048 -12.141 1.00 35.02 H new ATOM 0 HA MET B 33 -9.556 2.666 -12.200 1.00 54.23 H new ATOM 0 HB2 MET B 33 -7.585 0.609 -12.218 1.00 52.00 H new ATOM 0 HB3 MET B 33 -7.142 1.684 -13.529 1.00 52.00 H new ATOM 0 HG2 MET B 33 -7.147 3.627 -12.018 1.00 4.12 H new ATOM 0 HG3 MET B 33 -7.784 2.657 -10.704 1.00 4.12 H new ATOM 0 HE1 MET B 33 -4.093 2.403 -13.042 1.00 53.21 H new ATOM 0 HE2 MET B 33 -5.225 3.765 -12.866 1.00 53.21 H new ATOM 0 HE3 MET B 33 -3.782 3.667 -11.829 1.00 53.21 H new ATOM 962 N VAL B 34 -9.139 3.685 -14.489 1.00 53.35 N ATOM 963 CA VAL B 34 -9.263 4.294 -15.803 1.00 51.31 C ATOM 964 C VAL B 34 -7.868 4.569 -16.366 1.00 64.20 C ATOM 965 O VAL B 34 -6.890 4.605 -15.621 1.00 24.14 O ATOM 966 CB VAL B 34 -10.132 5.551 -15.718 1.00 42.43 C ATOM 967 CG1 VAL B 34 -10.628 5.968 -17.104 1.00 0.40 C ATOM 968 CG2 VAL B 34 -11.303 5.345 -14.755 1.00 61.52 C ATOM 0 H VAL B 34 -8.879 4.330 -13.743 1.00 53.35 H new ATOM 0 HA VAL B 34 -9.764 3.615 -16.493 1.00 51.31 H new ATOM 0 HB VAL B 34 -9.515 6.359 -15.325 1.00 42.43 H new ATOM 0 HG11 VAL B 34 -11.243 6.864 -17.016 1.00 0.40 H new ATOM 0 HG12 VAL B 34 -9.774 6.176 -17.749 1.00 0.40 H new ATOM 0 HG13 VAL B 34 -11.221 5.162 -17.536 1.00 0.40 H new ATOM 0 HG21 VAL B 34 -11.904 6.253 -14.714 1.00 61.52 H new ATOM 0 HG22 VAL B 34 -11.920 4.517 -15.104 1.00 61.52 H new ATOM 0 HG23 VAL B 34 -10.920 5.118 -13.760 1.00 61.52 H new ATOM 978 N LYS B 35 -7.819 4.756 -17.677 1.00 13.30 N ATOM 979 CA LYS B 35 -6.559 5.027 -18.349 1.00 33.22 C ATOM 980 C LYS B 35 -6.552 6.474 -18.845 1.00 72.44 C ATOM 981 O LYS B 35 -7.595 7.015 -19.210 1.00 21.31 O ATOM 982 CB LYS B 35 -6.308 3.997 -19.451 1.00 71.12 C ATOM 983 CG LYS B 35 -6.893 4.468 -20.785 1.00 22.42 C ATOM 984 CD LYS B 35 -5.825 5.155 -21.639 1.00 13.31 C ATOM 985 CE LYS B 35 -4.912 4.126 -22.309 1.00 23.24 C ATOM 986 NZ LYS B 35 -4.283 4.701 -23.519 1.00 72.41 N ATOM 0 H LYS B 35 -8.632 4.725 -18.292 1.00 13.30 H new ATOM 0 HA LYS B 35 -5.726 4.924 -17.654 1.00 33.22 H new ATOM 0 HB2 LYS B 35 -5.237 3.828 -19.559 1.00 71.12 H new ATOM 0 HB3 LYS B 35 -6.754 3.043 -19.171 1.00 71.12 H new ATOM 0 HG2 LYS B 35 -7.305 3.616 -21.327 1.00 22.42 H new ATOM 0 HG3 LYS B 35 -7.717 5.158 -20.602 1.00 22.42 H new ATOM 0 HD2 LYS B 35 -6.304 5.771 -22.400 1.00 13.31 H new ATOM 0 HD3 LYS B 35 -5.230 5.823 -21.016 1.00 13.31 H new ATOM 0 HE2 LYS B 35 -4.141 3.805 -21.609 1.00 23.24 H new ATOM 0 HE3 LYS B 35 -5.488 3.240 -22.577 1.00 23.24 H new ATOM 0 HZ1 LYS B 35 -3.667 3.990 -23.961 1.00 72.41 H new ATOM 0 HZ2 LYS B 35 -5.022 4.986 -24.193 1.00 72.41 H new ATOM 0 HZ3 LYS B 35 -3.717 5.533 -23.254 1.00 72.41 H new ATOM 999 N GLN B 36 -5.364 7.060 -18.844 1.00 45.53 N ATOM 1000 CA GLN B 36 -5.206 8.434 -19.291 1.00 14.41 C ATOM 1001 C GLN B 36 -4.910 8.474 -20.792 1.00 11.52 C ATOM 1002 O GLN B 36 -4.085 9.265 -21.244 1.00 41.31 O ATOM 1003 CB GLN B 36 -4.110 9.147 -18.496 1.00 42.03 C ATOM 1004 CG GLN B 36 -4.108 8.692 -17.036 1.00 14.14 C ATOM 1005 CD GLN B 36 -5.172 9.437 -16.228 1.00 52.13 C ATOM 1006 OE1 GLN B 36 -4.987 10.565 -15.799 1.00 71.23 O ATOM 1007 NE2 GLN B 36 -6.294 8.747 -16.044 1.00 73.55 N ATOM 0 H GLN B 36 -4.501 6.608 -18.541 1.00 45.53 H new ATOM 0 HA GLN B 36 -6.142 8.963 -19.111 1.00 14.41 H new ATOM 0 HB2 GLN B 36 -3.138 8.943 -18.946 1.00 42.03 H new ATOM 0 HB3 GLN B 36 -4.263 10.225 -18.544 1.00 42.03 H new ATOM 0 HG2 GLN B 36 -4.293 7.619 -16.986 1.00 14.14 H new ATOM 0 HG3 GLN B 36 -3.125 8.867 -16.598 1.00 14.14 H new ATOM 0 HE21 GLN B 36 -6.384 7.807 -16.430 1.00 73.55 H new ATOM 0 HE22 GLN B 36 -7.065 9.158 -15.517 1.00 73.55 H new