USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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: A 9 THR OG1 : rot 69:sc= -0.348 USER MOD Set 1.2: A 57 CYS SG : rot 180:sc= -2.03! USER MOD Set 2.1: A 41 SER OG : rot -141:sc= 0.24 USER MOD Set 2.2: A 44 THR OG1 : rot -170:sc= -0.503 USER MOD Set 3.1: A 15 GLN : amide:sc= -3.02! C(o=-7!,f=-4.2!) USER MOD Set 3.2: A 55 THR OG1 : rot 160:sc= -3.94! USER MOD Single : A 3 SER OG : rot -170:sc= 0.00457 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.21 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= -2.27 USER MOD Single : A 14 THR OG1 : rot 59:sc= 0.385 USER MOD Single : A 16 CYS SG : rot -84:sc= -3.7! USER MOD Single : A 20 CYS SG : rot 64:sc= -2.93! USER MOD Single : A 27 MET CE :methyl -176:sc= -0.0483 (180deg=-0.131) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.95 K(o=-2,f=-4.5!) USER MOD Single : A 40 SER OG : rot 26:sc= 1.09 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.453 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 180:sc=-0.00116 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 0.326 -4.533 8.390 1.00 1.91 N ATOM 30 CA SER A 3 1.382 -4.080 7.501 1.00 2.02 C ATOM 31 C SER A 3 0.797 -3.722 6.134 1.00 1.64 C ATOM 32 O SER A 3 -0.376 -3.983 5.869 1.00 1.80 O ATOM 33 CB SER A 3 2.470 -5.145 7.351 1.00 2.68 C ATOM 34 OG SER A 3 2.084 -6.179 6.450 1.00 2.65 O ATOM 0 HA SER A 3 1.839 -3.192 7.937 1.00 2.02 H new ATOM 0 HB2 SER A 3 3.388 -4.678 6.995 1.00 2.68 H new ATOM 0 HB3 SER A 3 2.691 -5.578 8.327 1.00 2.68 H new ATOM 0 HG SER A 3 2.730 -6.915 6.500 1.00 2.65 H new ATOM 40 N VAL A 4 1.640 -3.130 5.301 1.00 1.78 N ATOM 41 CA VAL A 4 1.222 -2.734 3.968 1.00 1.53 C ATOM 42 C VAL A 4 2.157 -3.366 2.935 1.00 1.39 C ATOM 43 O VAL A 4 2.560 -2.712 1.974 1.00 1.89 O ATOM 44 CB VAL A 4 1.165 -1.208 3.868 1.00 1.97 C ATOM 45 CG1 VAL A 4 0.750 -0.765 2.464 1.00 3.56 C ATOM 46 CG2 VAL A 4 0.229 -0.623 4.928 1.00 2.62 C ATOM 0 H VAL A 4 2.612 -2.915 5.524 1.00 1.78 H new ATOM 0 HA VAL A 4 0.216 -3.098 3.761 1.00 1.53 H new ATOM 0 HB VAL A 4 2.167 -0.823 4.057 1.00 1.97 H new ATOM 0 HG11 VAL A 4 0.717 0.324 2.421 1.00 3.56 H new ATOM 0 HG12 VAL A 4 1.473 -1.136 1.737 1.00 3.56 H new ATOM 0 HG13 VAL A 4 -0.236 -1.167 2.232 1.00 3.56 H new ATOM 0 HG21 VAL A 4 0.207 0.463 4.835 1.00 2.62 H new ATOM 0 HG22 VAL A 4 -0.776 -1.020 4.785 1.00 2.62 H new ATOM 0 HG23 VAL A 4 0.588 -0.895 5.921 1.00 2.62 H new ATOM 56 N LYS A 5 2.475 -4.631 3.168 1.00 1.10 N ATOM 57 CA LYS A 5 3.355 -5.359 2.270 1.00 1.02 C ATOM 58 C LYS A 5 3.007 -5.004 0.823 1.00 0.97 C ATOM 59 O LYS A 5 1.909 -4.524 0.545 1.00 1.12 O ATOM 60 CB LYS A 5 3.301 -6.859 2.567 1.00 1.12 C ATOM 61 CG LYS A 5 4.489 -7.290 3.429 1.00 1.74 C ATOM 62 CD LYS A 5 4.852 -8.753 3.170 1.00 2.35 C ATOM 63 CE LYS A 5 5.456 -8.931 1.775 1.00 2.16 C ATOM 64 NZ LYS A 5 6.673 -9.770 1.840 1.00 3.00 N ATOM 0 H LYS A 5 2.139 -5.170 3.966 1.00 1.10 H new ATOM 0 HA LYS A 5 4.392 -5.064 2.429 1.00 1.02 H new ATOM 0 HB2 LYS A 5 2.369 -7.099 3.079 1.00 1.12 H new ATOM 0 HB3 LYS A 5 3.304 -7.419 1.632 1.00 1.12 H new ATOM 0 HG2 LYS A 5 5.348 -6.655 3.214 1.00 1.74 H new ATOM 0 HG3 LYS A 5 4.247 -7.153 4.483 1.00 1.74 H new ATOM 0 HD2 LYS A 5 5.562 -9.094 3.924 1.00 2.35 H new ATOM 0 HD3 LYS A 5 3.962 -9.375 3.267 1.00 2.35 H new ATOM 0 HE2 LYS A 5 4.724 -9.392 1.112 1.00 2.16 H new ATOM 0 HE3 LYS A 5 5.701 -7.957 1.351 1.00 2.16 H new ATOM 0 HZ1 LYS A 5 7.070 -9.881 0.885 1.00 3.00 H new ATOM 0 HZ2 LYS A 5 7.376 -9.315 2.457 1.00 3.00 H new ATOM 0 HZ3 LYS A 5 6.430 -10.705 2.224 1.00 3.00 H new ATOM 78 N ILE A 6 3.962 -5.256 -0.060 1.00 1.16 N ATOM 79 CA ILE A 6 3.769 -4.970 -1.471 1.00 1.24 C ATOM 80 C ILE A 6 2.714 -5.920 -2.041 1.00 1.06 C ATOM 81 O ILE A 6 3.043 -6.858 -2.765 1.00 1.37 O ATOM 82 CB ILE A 6 5.105 -5.018 -2.215 1.00 1.57 C ATOM 83 CG1 ILE A 6 6.077 -3.973 -1.666 1.00 1.85 C ATOM 84 CG2 ILE A 6 4.899 -4.872 -3.725 1.00 1.96 C ATOM 85 CD1 ILE A 6 7.041 -4.597 -0.655 1.00 1.87 C ATOM 0 H ILE A 6 4.871 -5.655 0.174 1.00 1.16 H new ATOM 0 HA ILE A 6 3.391 -3.956 -1.605 1.00 1.24 H new ATOM 0 HB ILE A 6 5.554 -5.996 -2.045 1.00 1.57 H new ATOM 0 HG12 ILE A 6 6.642 -3.530 -2.486 1.00 1.85 H new ATOM 0 HG13 ILE A 6 5.519 -3.166 -1.191 1.00 1.85 H new ATOM 0 HG21 ILE A 6 5.865 -4.910 -4.229 1.00 1.96 H new ATOM 0 HG22 ILE A 6 4.269 -5.685 -4.087 1.00 1.96 H new ATOM 0 HG23 ILE A 6 4.416 -3.918 -3.936 1.00 1.96 H new ATOM 0 HD11 ILE A 6 7.721 -3.832 -0.281 1.00 1.87 H new ATOM 0 HD12 ILE A 6 6.475 -5.017 0.176 1.00 1.87 H new ATOM 0 HD13 ILE A 6 7.615 -5.387 -1.139 1.00 1.87 H new ATOM 97 N TYR A 7 1.465 -5.644 -1.693 1.00 0.87 N ATOM 98 CA TYR A 7 0.360 -6.462 -2.160 1.00 0.74 C ATOM 99 C TYR A 7 -0.596 -5.645 -3.032 1.00 0.64 C ATOM 100 O TYR A 7 -0.573 -4.416 -3.003 1.00 0.66 O ATOM 101 CB TYR A 7 -0.383 -6.924 -0.905 1.00 0.77 C ATOM 102 CG TYR A 7 0.269 -8.113 -0.197 1.00 0.86 C ATOM 103 CD1 TYR A 7 0.410 -9.316 -0.858 1.00 1.58 C ATOM 104 CD2 TYR A 7 0.718 -7.982 1.102 1.00 2.24 C ATOM 105 CE1 TYR A 7 1.024 -10.436 -0.193 1.00 1.74 C ATOM 106 CE2 TYR A 7 1.332 -9.102 1.767 1.00 2.32 C ATOM 107 CZ TYR A 7 1.455 -10.273 1.087 1.00 1.27 C ATOM 108 OH TYR A 7 2.036 -11.330 1.716 1.00 1.52 O ATOM 0 H TYR A 7 1.195 -4.865 -1.093 1.00 0.87 H new ATOM 0 HA TYR A 7 0.726 -7.295 -2.760 1.00 0.74 H new ATOM 0 HB2 TYR A 7 -0.448 -6.090 -0.206 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -1.404 -7.192 -1.178 1.00 0.77 H new ATOM 0 HD1 TYR A 7 0.060 -9.418 -1.875 1.00 1.58 H new ATOM 0 HD2 TYR A 7 0.609 -7.040 1.619 1.00 2.24 H new ATOM 0 HE1 TYR A 7 1.140 -11.383 -0.699 1.00 1.74 H new ATOM 0 HE2 TYR A 7 1.687 -9.014 2.783 1.00 2.32 H new ATOM 0 HH TYR A 7 2.295 -11.068 2.624 1.00 1.52 H new ATOM 118 N ASP A 8 -1.415 -6.362 -3.787 1.00 0.60 N ATOM 119 CA ASP A 8 -2.377 -5.720 -4.667 1.00 0.55 C ATOM 120 C ASP A 8 -3.688 -5.503 -3.908 1.00 0.55 C ATOM 121 O ASP A 8 -4.769 -5.712 -4.458 1.00 0.64 O ATOM 122 CB ASP A 8 -2.676 -6.592 -5.887 1.00 0.60 C ATOM 123 CG ASP A 8 -3.211 -7.990 -5.569 1.00 0.84 C ATOM 124 OD1 ASP A 8 -2.372 -8.863 -5.262 1.00 2.16 O ATOM 125 OD2 ASP A 8 -4.449 -8.152 -5.639 1.00 1.54 O ATOM 0 H ASP A 8 -1.432 -7.382 -3.808 1.00 0.60 H new ATOM 0 HA ASP A 8 -1.952 -4.772 -4.998 1.00 0.55 H new ATOM 0 HB2 ASP A 8 -3.403 -6.076 -6.514 1.00 0.60 H new ATOM 0 HB3 ASP A 8 -1.763 -6.694 -6.474 1.00 0.60 H new ATOM 130 N THR A 9 -3.551 -5.085 -2.658 1.00 0.59 N ATOM 131 CA THR A 9 -4.711 -4.838 -1.820 1.00 0.63 C ATOM 132 C THR A 9 -5.174 -3.387 -1.966 1.00 0.51 C ATOM 133 O THR A 9 -4.677 -2.500 -1.274 1.00 0.52 O ATOM 134 CB THR A 9 -4.345 -5.217 -0.384 1.00 0.77 C ATOM 135 OG1 THR A 9 -5.528 -4.941 0.361 1.00 0.82 O ATOM 136 CG2 THR A 9 -3.297 -4.280 0.221 1.00 0.86 C ATOM 0 H THR A 9 -2.653 -4.911 -2.206 1.00 0.59 H new ATOM 0 HA THR A 9 -5.559 -5.450 -2.127 1.00 0.63 H new ATOM 0 HB THR A 9 -3.971 -6.241 -0.364 1.00 0.77 H new ATOM 0 HG1 THR A 9 -6.228 -5.580 0.111 1.00 0.82 H new ATOM 0 HG21 THR A 9 -3.074 -4.594 1.241 1.00 0.86 H new ATOM 0 HG22 THR A 9 -2.387 -4.317 -0.378 1.00 0.86 H new ATOM 0 HG23 THR A 9 -3.683 -3.261 0.232 1.00 0.86 H new ATOM 144 N CYS A 10 -6.121 -3.190 -2.871 1.00 0.47 N ATOM 145 CA CYS A 10 -6.658 -1.863 -3.117 1.00 0.39 C ATOM 146 C CYS A 10 -8.028 -2.012 -3.782 1.00 0.46 C ATOM 147 O CYS A 10 -8.197 -2.831 -4.684 1.00 0.65 O ATOM 148 CB CYS A 10 -5.704 -1.013 -3.960 1.00 0.33 C ATOM 149 SG CYS A 10 -5.990 0.791 -3.860 1.00 0.33 S ATOM 0 H CYS A 10 -6.531 -3.928 -3.443 1.00 0.47 H new ATOM 0 HA CYS A 10 -6.771 -1.334 -2.170 1.00 0.39 H new ATOM 0 HB2 CYS A 10 -4.681 -1.222 -3.647 1.00 0.33 H new ATOM 0 HB3 CYS A 10 -5.788 -1.323 -5.002 1.00 0.33 H new ATOM 0 HG CYS A 10 -5.126 1.409 -4.609 1.00 0.33 H new ATOM 154 N ILE A 11 -8.971 -1.210 -3.311 1.00 0.48 N ATOM 155 CA ILE A 11 -10.319 -1.243 -3.849 1.00 0.59 C ATOM 156 C ILE A 11 -10.644 0.109 -4.484 1.00 0.61 C ATOM 157 O ILE A 11 -11.401 0.180 -5.451 1.00 0.81 O ATOM 158 CB ILE A 11 -11.316 -1.672 -2.770 1.00 0.68 C ATOM 159 CG1 ILE A 11 -11.362 -0.651 -1.631 1.00 0.78 C ATOM 160 CG2 ILE A 11 -11.005 -3.082 -2.265 1.00 0.80 C ATOM 161 CD1 ILE A 11 -12.508 0.343 -1.831 1.00 1.43 C ATOM 0 H ILE A 11 -8.827 -0.533 -2.562 1.00 0.48 H new ATOM 0 HA ILE A 11 -10.396 -1.992 -4.637 1.00 0.59 H new ATOM 0 HB ILE A 11 -12.310 -1.703 -3.215 1.00 0.68 H new ATOM 0 HG12 ILE A 11 -11.486 -1.168 -0.679 1.00 0.78 H new ATOM 0 HG13 ILE A 11 -10.415 -0.114 -1.581 1.00 0.78 H new ATOM 0 HG21 ILE A 11 -11.728 -3.362 -1.499 1.00 0.80 H new ATOM 0 HG22 ILE A 11 -11.064 -3.787 -3.094 1.00 0.80 H new ATOM 0 HG23 ILE A 11 -10.001 -3.103 -1.841 1.00 0.80 H new ATOM 0 HD11 ILE A 11 -12.518 1.057 -1.008 1.00 1.43 H new ATOM 0 HD12 ILE A 11 -12.368 0.875 -2.772 1.00 1.43 H new ATOM 0 HD13 ILE A 11 -13.456 -0.195 -1.856 1.00 1.43 H new ATOM 173 N GLY A 12 -10.056 1.152 -3.915 1.00 0.63 N ATOM 174 CA GLY A 12 -10.273 2.498 -4.415 1.00 0.76 C ATOM 175 C GLY A 12 -10.679 3.444 -3.282 1.00 0.91 C ATOM 176 O GLY A 12 -11.561 4.284 -3.455 1.00 1.27 O ATOM 0 H GLY A 12 -9.430 1.091 -3.112 1.00 0.63 H new ATOM 0 HA2 GLY A 12 -9.363 2.864 -4.891 1.00 0.76 H new ATOM 0 HA3 GLY A 12 -11.050 2.485 -5.179 1.00 0.76 H new ATOM 180 N CYS A 13 -10.016 3.275 -2.147 1.00 0.81 N ATOM 181 CA CYS A 13 -10.298 4.103 -0.987 1.00 0.97 C ATOM 182 C CYS A 13 -9.146 5.095 -0.814 1.00 1.13 C ATOM 183 O CYS A 13 -8.161 5.044 -1.550 1.00 1.32 O ATOM 184 CB CYS A 13 -10.516 3.259 0.271 1.00 0.90 C ATOM 185 SG CYS A 13 -9.109 3.244 1.440 1.00 0.78 S ATOM 0 H CYS A 13 -9.285 2.578 -2.006 1.00 0.81 H new ATOM 0 HA CYS A 13 -11.228 4.650 -1.145 1.00 0.97 H new ATOM 0 HB2 CYS A 13 -11.399 3.630 0.792 1.00 0.90 H new ATOM 0 HB3 CYS A 13 -10.731 2.234 -0.030 1.00 0.90 H new ATOM 0 HG CYS A 13 -9.405 2.502 2.466 1.00 0.78 H new ATOM 190 N THR A 14 -9.307 5.977 0.163 1.00 1.33 N ATOM 191 CA THR A 14 -8.294 6.979 0.441 1.00 1.54 C ATOM 192 C THR A 14 -7.670 6.740 1.818 1.00 1.36 C ATOM 193 O THR A 14 -7.832 7.552 2.726 1.00 2.01 O ATOM 194 CB THR A 14 -8.941 8.358 0.299 1.00 2.11 C ATOM 195 OG1 THR A 14 -10.001 8.343 1.252 1.00 3.25 O ATOM 196 CG2 THR A 14 -9.650 8.537 -1.044 1.00 2.49 C ATOM 0 H THR A 14 -10.125 6.017 0.771 1.00 1.33 H new ATOM 0 HA THR A 14 -7.470 6.915 -0.270 1.00 1.54 H new ATOM 0 HB THR A 14 -8.180 9.130 0.412 1.00 2.11 H new ATOM 0 HG1 THR A 14 -9.634 8.187 2.147 1.00 3.25 H new ATOM 0 HG21 THR A 14 -10.092 9.532 -1.093 1.00 2.49 H new ATOM 0 HG22 THR A 14 -8.930 8.420 -1.854 1.00 2.49 H new ATOM 0 HG23 THR A 14 -10.434 7.787 -1.144 1.00 2.49 H new ATOM 204 N GLN A 15 -6.969 5.620 1.927 1.00 0.76 N ATOM 205 CA GLN A 15 -6.321 5.263 3.178 1.00 0.68 C ATOM 206 C GLN A 15 -5.061 4.438 2.905 1.00 0.90 C ATOM 207 O GLN A 15 -5.032 3.631 1.976 1.00 2.20 O ATOM 208 CB GLN A 15 -7.282 4.508 4.098 1.00 0.69 C ATOM 209 CG GLN A 15 -7.051 2.998 4.012 1.00 0.73 C ATOM 210 CD GLN A 15 -8.060 2.239 4.876 1.00 0.79 C ATOM 211 OE1 GLN A 15 -9.019 2.793 5.388 1.00 0.91 O ATOM 212 NE2 GLN A 15 -7.792 0.944 5.010 1.00 0.82 N ATOM 0 H GLN A 15 -6.836 4.949 1.170 1.00 0.76 H new ATOM 0 HA GLN A 15 -6.028 6.181 3.688 1.00 0.68 H new ATOM 0 HB2 GLN A 15 -7.145 4.842 5.126 1.00 0.69 H new ATOM 0 HB3 GLN A 15 -8.311 4.738 3.823 1.00 0.69 H new ATOM 0 HG2 GLN A 15 -7.136 2.672 2.975 1.00 0.73 H new ATOM 0 HG3 GLN A 15 -6.038 2.762 4.338 1.00 0.73 H new ATOM 0 HE21 GLN A 15 -6.972 0.543 4.555 1.00 0.82 H new ATOM 0 HE22 GLN A 15 -8.406 0.351 5.568 1.00 0.82 H new ATOM 221 N CYS A 16 -4.051 4.669 3.731 1.00 0.82 N ATOM 222 CA CYS A 16 -2.792 3.957 3.590 1.00 0.63 C ATOM 223 C CYS A 16 -1.888 4.760 2.654 1.00 0.63 C ATOM 224 O CYS A 16 -0.682 4.851 2.876 1.00 0.91 O ATOM 225 CB CYS A 16 -3.003 2.526 3.092 1.00 0.60 C ATOM 226 SG CYS A 16 -2.751 2.295 1.295 1.00 0.62 S ATOM 0 H CYS A 16 -4.079 5.339 4.500 1.00 0.82 H new ATOM 0 HA CYS A 16 -2.313 3.865 4.565 1.00 0.63 H new ATOM 0 HB2 CYS A 16 -2.322 1.865 3.628 1.00 0.60 H new ATOM 0 HB3 CYS A 16 -4.016 2.213 3.346 1.00 0.60 H new ATOM 0 HG CYS A 16 -3.839 2.615 0.660 1.00 0.62 H new ATOM 231 N VAL A 17 -2.506 5.322 1.625 1.00 0.58 N ATOM 232 CA VAL A 17 -1.772 6.115 0.653 1.00 0.61 C ATOM 233 C VAL A 17 -1.691 7.563 1.139 1.00 0.63 C ATOM 234 O VAL A 17 -1.291 8.453 0.389 1.00 0.77 O ATOM 235 CB VAL A 17 -2.421 5.983 -0.726 1.00 0.65 C ATOM 236 CG1 VAL A 17 -1.485 6.493 -1.823 1.00 0.80 C ATOM 237 CG2 VAL A 17 -2.846 4.539 -0.996 1.00 0.95 C ATOM 0 H VAL A 17 -3.507 5.244 1.443 1.00 0.58 H new ATOM 0 HA VAL A 17 -0.750 5.748 0.554 1.00 0.61 H new ATOM 0 HB VAL A 17 -3.317 6.603 -0.735 1.00 0.65 H new ATOM 0 HG11 VAL A 17 -1.970 6.388 -2.793 1.00 0.80 H new ATOM 0 HG12 VAL A 17 -1.254 7.543 -1.645 1.00 0.80 H new ATOM 0 HG13 VAL A 17 -0.563 5.912 -1.814 1.00 0.80 H new ATOM 0 HG21 VAL A 17 -3.304 4.473 -1.983 1.00 0.95 H new ATOM 0 HG22 VAL A 17 -1.972 3.889 -0.958 1.00 0.95 H new ATOM 0 HG23 VAL A 17 -3.565 4.224 -0.240 1.00 0.95 H new ATOM 247 N ARG A 18 -2.076 7.756 2.392 1.00 0.59 N ATOM 248 CA ARG A 18 -2.051 9.081 2.988 1.00 0.63 C ATOM 249 C ARG A 18 -1.123 9.099 4.204 1.00 0.53 C ATOM 250 O ARG A 18 -0.195 9.904 4.268 1.00 0.53 O ATOM 251 CB ARG A 18 -3.453 9.517 3.419 1.00 0.79 C ATOM 252 CG ARG A 18 -3.987 10.625 2.508 1.00 0.96 C ATOM 253 CD ARG A 18 -4.475 10.052 1.176 1.00 1.15 C ATOM 254 NE ARG A 18 -3.893 10.819 0.051 1.00 1.27 N ATOM 255 CZ ARG A 18 -4.440 10.894 -1.169 1.00 1.85 C ATOM 256 NH1 ARG A 18 -5.585 10.251 -1.431 1.00 2.75 N ATOM 257 NH2 ARG A 18 -3.840 11.612 -2.128 1.00 1.97 N ATOM 0 H ARG A 18 -2.407 7.016 3.011 1.00 0.59 H new ATOM 0 HA ARG A 18 -1.681 9.777 2.234 1.00 0.63 H new ATOM 0 HB2 ARG A 18 -4.128 8.662 3.392 1.00 0.79 H new ATOM 0 HB3 ARG A 18 -3.427 9.870 4.450 1.00 0.79 H new ATOM 0 HG2 ARG A 18 -4.805 11.147 3.005 1.00 0.96 H new ATOM 0 HG3 ARG A 18 -3.203 11.361 2.326 1.00 0.96 H new ATOM 0 HD2 ARG A 18 -4.192 9.003 1.097 1.00 1.15 H new ATOM 0 HD3 ARG A 18 -5.563 10.093 1.130 1.00 1.15 H new ATOM 0 HE ARG A 18 -3.021 11.322 0.216 1.00 1.27 H new ATOM 0 HH11 ARG A 18 -6.041 9.704 -0.701 1.00 2.75 H new ATOM 0 HH12 ARG A 18 -6.001 10.309 -2.360 1.00 2.75 H new ATOM 0 HH21 ARG A 18 -2.967 12.101 -1.929 1.00 1.97 H new ATOM 0 HH22 ARG A 18 -4.256 11.670 -3.058 1.00 1.97 H new ATOM 271 N ALA A 19 -1.405 8.203 5.137 1.00 0.56 N ATOM 272 CA ALA A 19 -0.606 8.106 6.347 1.00 0.61 C ATOM 273 C ALA A 19 0.777 7.555 5.997 1.00 0.70 C ATOM 274 O ALA A 19 0.975 6.342 5.960 1.00 1.82 O ATOM 275 CB ALA A 19 -1.336 7.238 7.374 1.00 0.73 C ATOM 0 H ALA A 19 -2.176 7.537 5.080 1.00 0.56 H new ATOM 0 HA ALA A 19 -0.466 9.091 6.793 1.00 0.61 H new ATOM 0 HB1 ALA A 19 -0.736 7.166 8.281 1.00 0.73 H new ATOM 0 HB2 ALA A 19 -2.300 7.688 7.611 1.00 0.73 H new ATOM 0 HB3 ALA A 19 -1.493 6.241 6.962 1.00 0.73 H new ATOM 281 N CYS A 20 1.700 8.474 5.750 1.00 0.90 N ATOM 282 CA CYS A 20 3.059 8.096 5.404 1.00 0.75 C ATOM 283 C CYS A 20 3.868 9.373 5.165 1.00 0.86 C ATOM 284 O CYS A 20 3.757 9.994 4.110 1.00 1.00 O ATOM 285 CB CYS A 20 3.097 7.163 4.192 1.00 0.65 C ATOM 286 SG CYS A 20 4.774 6.658 3.663 1.00 0.62 S ATOM 0 H CYS A 20 1.532 9.480 5.783 1.00 0.90 H new ATOM 0 HA CYS A 20 3.502 7.534 6.227 1.00 0.75 H new ATOM 0 HB2 CYS A 20 2.519 6.268 4.422 1.00 0.65 H new ATOM 0 HB3 CYS A 20 2.601 7.656 3.356 1.00 0.65 H new ATOM 0 HG CYS A 20 5.334 5.960 4.605 1.00 0.62 H new ATOM 291 N PRO A 21 4.684 9.736 6.191 1.00 0.89 N ATOM 292 CA PRO A 21 5.511 10.927 6.103 1.00 1.06 C ATOM 293 C PRO A 21 6.712 10.695 5.183 1.00 1.04 C ATOM 294 O PRO A 21 6.934 11.456 4.243 1.00 1.30 O ATOM 295 CB PRO A 21 5.912 11.234 7.537 1.00 1.14 C ATOM 296 CG PRO A 21 5.684 9.950 8.318 1.00 1.03 C ATOM 297 CD PRO A 21 4.841 9.024 7.456 1.00 0.86 C ATOM 0 HA PRO A 21 4.985 11.773 5.660 1.00 1.06 H new ATOM 0 HB2 PRO A 21 6.955 11.545 7.593 1.00 1.14 H new ATOM 0 HB3 PRO A 21 5.314 12.050 7.944 1.00 1.14 H new ATOM 0 HG2 PRO A 21 6.636 9.480 8.566 1.00 1.03 H new ATOM 0 HG3 PRO A 21 5.178 10.161 9.260 1.00 1.03 H new ATOM 0 HD2 PRO A 21 5.332 8.062 7.311 1.00 0.86 H new ATOM 0 HD3 PRO A 21 3.875 8.822 7.919 1.00 0.86 H new ATOM 305 N LEU A 22 7.454 9.641 5.488 1.00 1.01 N ATOM 306 CA LEU A 22 8.627 9.298 4.700 1.00 1.08 C ATOM 307 C LEU A 22 8.262 9.326 3.214 1.00 1.12 C ATOM 308 O LEU A 22 9.130 9.517 2.363 1.00 1.74 O ATOM 309 CB LEU A 22 9.214 7.965 5.165 1.00 1.02 C ATOM 310 CG LEU A 22 10.373 8.052 6.160 1.00 1.11 C ATOM 311 CD1 LEU A 22 10.031 7.332 7.465 1.00 1.58 C ATOM 312 CD2 LEU A 22 11.670 7.530 5.539 1.00 1.58 C ATOM 0 H LEU A 22 7.266 9.013 6.270 1.00 1.01 H new ATOM 0 HA LEU A 22 9.416 10.035 4.849 1.00 1.08 H new ATOM 0 HB2 LEU A 22 8.416 7.378 5.618 1.00 1.02 H new ATOM 0 HB3 LEU A 22 9.555 7.415 4.288 1.00 1.02 H new ATOM 0 HG LEU A 22 10.534 9.102 6.405 1.00 1.11 H new ATOM 0 HD11 LEU A 22 10.872 7.409 8.154 1.00 1.58 H new ATOM 0 HD12 LEU A 22 9.150 7.791 7.914 1.00 1.58 H new ATOM 0 HD13 LEU A 22 9.827 6.281 7.258 1.00 1.58 H new ATOM 0 HD21 LEU A 22 12.477 7.603 6.268 1.00 1.58 H new ATOM 0 HD22 LEU A 22 11.539 6.488 5.246 1.00 1.58 H new ATOM 0 HD23 LEU A 22 11.919 8.126 4.661 1.00 1.58 H new ATOM 324 N ASP A 23 6.979 9.131 2.947 1.00 1.22 N ATOM 325 CA ASP A 23 6.490 9.130 1.579 1.00 1.37 C ATOM 326 C ASP A 23 7.109 7.955 0.822 1.00 1.33 C ATOM 327 O ASP A 23 7.988 8.146 -0.018 1.00 1.78 O ATOM 328 CB ASP A 23 6.881 10.420 0.855 1.00 1.92 C ATOM 329 CG ASP A 23 6.260 10.596 -0.532 1.00 2.36 C ATOM 330 OD1 ASP A 23 5.405 9.755 -0.881 1.00 3.21 O ATOM 331 OD2 ASP A 23 6.653 11.569 -1.211 1.00 2.93 O ATOM 0 H ASP A 23 6.263 8.972 3.656 1.00 1.22 H new ATOM 0 HA ASP A 23 5.403 9.048 1.608 1.00 1.37 H new ATOM 0 HB2 ASP A 23 6.594 11.269 1.476 1.00 1.92 H new ATOM 0 HB3 ASP A 23 7.966 10.450 0.757 1.00 1.92 H new ATOM 336 N VAL A 24 6.627 6.764 1.145 1.00 1.01 N ATOM 337 CA VAL A 24 7.123 5.557 0.504 1.00 1.25 C ATOM 338 C VAL A 24 5.979 4.880 -0.251 1.00 1.17 C ATOM 339 O VAL A 24 6.185 4.327 -1.331 1.00 1.72 O ATOM 340 CB VAL A 24 7.776 4.643 1.545 1.00 1.42 C ATOM 341 CG1 VAL A 24 6.812 4.348 2.696 1.00 2.19 C ATOM 342 CG2 VAL A 24 8.274 3.348 0.900 1.00 2.10 C ATOM 0 H VAL A 24 5.899 6.609 1.842 1.00 1.01 H new ATOM 0 HA VAL A 24 7.895 5.801 -0.226 1.00 1.25 H new ATOM 0 HB VAL A 24 8.639 5.165 1.957 1.00 1.42 H new ATOM 0 HG11 VAL A 24 7.300 3.697 3.421 1.00 2.19 H new ATOM 0 HG12 VAL A 24 6.527 5.282 3.180 1.00 2.19 H new ATOM 0 HG13 VAL A 24 5.921 3.855 2.307 1.00 2.19 H new ATOM 0 HG21 VAL A 24 8.734 2.716 1.660 1.00 2.10 H new ATOM 0 HG22 VAL A 24 7.434 2.820 0.449 1.00 2.10 H new ATOM 0 HG23 VAL A 24 9.010 3.584 0.131 1.00 2.10 H new ATOM 352 N LEU A 25 4.797 4.945 0.344 1.00 1.12 N ATOM 353 CA LEU A 25 3.620 4.345 -0.260 1.00 1.02 C ATOM 354 C LEU A 25 3.273 5.097 -1.547 1.00 0.88 C ATOM 355 O LEU A 25 2.795 6.229 -1.498 1.00 1.06 O ATOM 356 CB LEU A 25 2.470 4.288 0.748 1.00 1.07 C ATOM 357 CG LEU A 25 2.334 2.984 1.536 1.00 0.65 C ATOM 358 CD1 LEU A 25 2.630 3.207 3.021 1.00 0.95 C ATOM 359 CD2 LEU A 25 0.958 2.352 1.316 1.00 1.02 C ATOM 0 H LEU A 25 4.629 5.405 1.239 1.00 1.12 H new ATOM 0 HA LEU A 25 3.820 3.310 -0.539 1.00 1.02 H new ATOM 0 HB2 LEU A 25 2.593 5.107 1.457 1.00 1.07 H new ATOM 0 HB3 LEU A 25 1.536 4.466 0.215 1.00 1.07 H new ATOM 0 HG LEU A 25 3.077 2.280 1.161 1.00 0.65 H new ATOM 0 HD11 LEU A 25 2.526 2.264 3.558 1.00 0.95 H new ATOM 0 HD12 LEU A 25 3.647 3.581 3.137 1.00 0.95 H new ATOM 0 HD13 LEU A 25 1.928 3.935 3.427 1.00 0.95 H new ATOM 0 HD21 LEU A 25 0.887 1.426 1.887 1.00 1.02 H new ATOM 0 HD22 LEU A 25 0.183 3.043 1.647 1.00 1.02 H new ATOM 0 HD23 LEU A 25 0.822 2.136 0.256 1.00 1.02 H new ATOM 371 N GLU A 26 3.527 4.437 -2.667 1.00 0.65 N ATOM 372 CA GLU A 26 3.247 5.029 -3.964 1.00 0.57 C ATOM 373 C GLU A 26 2.496 4.033 -4.850 1.00 0.48 C ATOM 374 O GLU A 26 2.012 3.010 -4.369 1.00 0.55 O ATOM 375 CB GLU A 26 4.536 5.501 -4.641 1.00 0.70 C ATOM 376 CG GLU A 26 5.332 6.427 -3.718 1.00 0.81 C ATOM 377 CD GLU A 26 6.487 7.089 -4.471 1.00 1.23 C ATOM 378 OE1 GLU A 26 7.284 6.332 -5.067 1.00 2.74 O ATOM 379 OE2 GLU A 26 6.547 8.337 -4.435 1.00 1.82 O ATOM 0 H GLU A 26 3.924 3.498 -2.703 1.00 0.65 H new ATOM 0 HA GLU A 26 2.613 5.903 -3.814 1.00 0.57 H new ATOM 0 HB2 GLU A 26 5.146 4.639 -4.911 1.00 0.70 H new ATOM 0 HB3 GLU A 26 4.295 6.024 -5.567 1.00 0.70 H new ATOM 0 HG2 GLU A 26 4.673 7.193 -3.309 1.00 0.81 H new ATOM 0 HG3 GLU A 26 5.722 5.858 -2.874 1.00 0.81 H new ATOM 386 N MET A 27 2.422 4.368 -6.130 1.00 0.47 N ATOM 387 CA MET A 27 1.738 3.517 -7.088 1.00 0.49 C ATOM 388 C MET A 27 2.691 2.474 -7.675 1.00 0.55 C ATOM 389 O MET A 27 3.826 2.793 -8.024 1.00 0.58 O ATOM 390 CB MET A 27 1.164 4.376 -8.217 1.00 0.56 C ATOM 391 CG MET A 27 2.250 5.252 -8.845 1.00 1.06 C ATOM 392 SD MET A 27 2.141 5.178 -10.625 1.00 1.72 S ATOM 393 CE MET A 27 2.824 3.554 -10.909 1.00 3.91 C ATOM 0 H MET A 27 2.825 5.218 -6.526 1.00 0.47 H new ATOM 0 HA MET A 27 0.933 2.996 -6.571 1.00 0.49 H new ATOM 0 HB2 MET A 27 0.724 3.734 -8.980 1.00 0.56 H new ATOM 0 HB3 MET A 27 0.363 5.005 -7.829 1.00 0.56 H new ATOM 0 HG2 MET A 27 2.137 6.283 -8.508 1.00 1.06 H new ATOM 0 HG3 MET A 27 3.234 4.916 -8.518 1.00 1.06 H new ATOM 0 HE1 MET A 27 2.896 3.372 -11.981 1.00 3.91 H new ATOM 0 HE2 MET A 27 3.817 3.494 -10.463 1.00 3.91 H new ATOM 0 HE3 MET A 27 2.177 2.803 -10.457 1.00 3.91 H new ATOM 403 N VAL A 28 2.196 1.249 -7.764 1.00 0.62 N ATOM 404 CA VAL A 28 2.989 0.157 -8.302 1.00 0.72 C ATOM 405 C VAL A 28 2.277 -0.433 -9.521 1.00 0.75 C ATOM 406 O VAL A 28 1.149 -0.052 -9.830 1.00 0.67 O ATOM 407 CB VAL A 28 3.263 -0.879 -7.209 1.00 0.74 C ATOM 408 CG1 VAL A 28 3.356 -0.214 -5.835 1.00 0.75 C ATOM 409 CG2 VAL A 28 2.197 -1.977 -7.216 1.00 0.68 C ATOM 0 H VAL A 28 1.254 0.988 -7.472 1.00 0.62 H new ATOM 0 HA VAL A 28 3.960 0.520 -8.638 1.00 0.72 H new ATOM 0 HB VAL A 28 4.225 -1.345 -7.421 1.00 0.74 H new ATOM 0 HG11 VAL A 28 3.551 -0.972 -5.076 1.00 0.75 H new ATOM 0 HG12 VAL A 28 4.167 0.514 -5.837 1.00 0.75 H new ATOM 0 HG13 VAL A 28 2.416 0.290 -5.611 1.00 0.75 H new ATOM 0 HG21 VAL A 28 2.415 -2.700 -6.430 1.00 0.68 H new ATOM 0 HG22 VAL A 28 1.217 -1.534 -7.040 1.00 0.68 H new ATOM 0 HG23 VAL A 28 2.199 -2.480 -8.183 1.00 0.68 H new ATOM 419 N PRO A 29 2.984 -1.378 -10.197 1.00 0.90 N ATOM 420 CA PRO A 29 2.432 -2.024 -11.375 1.00 0.97 C ATOM 421 C PRO A 29 1.364 -3.050 -10.988 1.00 0.86 C ATOM 422 O PRO A 29 1.673 -4.074 -10.380 1.00 0.86 O ATOM 423 CB PRO A 29 3.626 -2.648 -12.079 1.00 1.17 C ATOM 424 CG PRO A 29 4.729 -2.726 -11.036 1.00 1.21 C ATOM 425 CD PRO A 29 4.322 -1.854 -9.860 1.00 1.05 C ATOM 0 HA PRO A 29 1.918 -1.325 -12.035 1.00 0.97 H new ATOM 0 HB2 PRO A 29 3.380 -3.638 -12.462 1.00 1.17 H new ATOM 0 HB3 PRO A 29 3.936 -2.044 -12.932 1.00 1.17 H new ATOM 0 HG2 PRO A 29 4.877 -3.757 -10.714 1.00 1.21 H new ATOM 0 HG3 PRO A 29 5.675 -2.384 -11.455 1.00 1.21 H new ATOM 0 HD2 PRO A 29 4.318 -2.421 -8.929 1.00 1.05 H new ATOM 0 HD3 PRO A 29 5.015 -1.024 -9.724 1.00 1.05 H new ATOM 433 N TRP A 30 0.130 -2.741 -11.358 1.00 0.81 N ATOM 434 CA TRP A 30 -0.985 -3.622 -11.057 1.00 0.72 C ATOM 435 C TRP A 30 -1.838 -3.753 -12.320 1.00 0.78 C ATOM 436 O TRP A 30 -1.563 -3.106 -13.330 1.00 1.15 O ATOM 437 CB TRP A 30 -1.777 -3.113 -9.850 1.00 0.64 C ATOM 438 CG TRP A 30 -2.941 -4.018 -9.444 1.00 0.61 C ATOM 439 CD1 TRP A 30 -4.239 -3.699 -9.346 1.00 0.60 C ATOM 440 CD2 TRP A 30 -2.860 -5.413 -9.081 1.00 0.61 C ATOM 441 NE1 TRP A 30 -4.998 -4.782 -8.949 1.00 0.60 N ATOM 442 CE2 TRP A 30 -4.132 -5.856 -8.783 1.00 0.60 C ATOM 443 CE3 TRP A 30 -1.748 -6.271 -9.007 1.00 0.65 C ATOM 444 CZ2 TRP A 30 -4.413 -7.172 -8.390 1.00 0.62 C ATOM 445 CZ3 TRP A 30 -2.046 -7.581 -8.613 1.00 0.67 C ATOM 446 CH2 TRP A 30 -3.321 -8.043 -8.309 1.00 0.66 C ATOM 0 H TRP A 30 -0.122 -1.892 -11.864 1.00 0.81 H new ATOM 0 HA TRP A 30 -0.628 -4.612 -10.773 1.00 0.72 H new ATOM 0 HB2 TRP A 30 -1.100 -3.007 -9.002 1.00 0.64 H new ATOM 0 HB3 TRP A 30 -2.164 -2.119 -10.075 1.00 0.64 H new ATOM 0 HD1 TRP A 30 -4.641 -2.718 -9.552 1.00 0.60 H new ATOM 0 HE1 TRP A 30 -6.008 -4.792 -8.804 1.00 0.60 H new ATOM 0 HE3 TRP A 30 -0.744 -5.945 -9.236 1.00 0.65 H new ATOM 0 HZ2 TRP A 30 -5.418 -7.496 -8.162 1.00 0.62 H new ATOM 0 HZ3 TRP A 30 -1.227 -8.282 -8.540 1.00 0.67 H new ATOM 0 HH2 TRP A 30 -3.468 -9.071 -8.011 1.00 0.66 H new ATOM 457 N ASP A 31 -2.857 -4.595 -12.223 1.00 0.94 N ATOM 458 CA ASP A 31 -3.753 -4.819 -13.345 1.00 0.98 C ATOM 459 C ASP A 31 -5.180 -4.996 -12.824 1.00 1.08 C ATOM 460 O ASP A 31 -5.797 -6.040 -13.037 1.00 1.93 O ATOM 461 CB ASP A 31 -3.367 -6.085 -14.112 1.00 1.02 C ATOM 462 CG ASP A 31 -3.687 -6.057 -15.608 1.00 1.02 C ATOM 463 OD1 ASP A 31 -3.558 -4.961 -16.196 1.00 1.74 O ATOM 464 OD2 ASP A 31 -4.053 -7.132 -16.131 1.00 1.91 O ATOM 0 H ASP A 31 -3.082 -5.130 -11.384 1.00 0.94 H new ATOM 0 HA ASP A 31 -3.683 -3.959 -14.011 1.00 0.98 H new ATOM 0 HB2 ASP A 31 -2.298 -6.255 -13.988 1.00 1.02 H new ATOM 0 HB3 ASP A 31 -3.880 -6.935 -13.662 1.00 1.02 H new ATOM 469 N GLY A 32 -5.665 -3.961 -12.154 1.00 0.76 N ATOM 470 CA GLY A 32 -7.009 -3.991 -11.602 1.00 0.73 C ATOM 471 C GLY A 32 -7.556 -2.574 -11.419 1.00 0.73 C ATOM 472 O GLY A 32 -8.754 -2.342 -11.578 1.00 0.82 O ATOM 0 H GLY A 32 -5.152 -3.097 -11.981 1.00 0.76 H new ATOM 0 HA2 GLY A 32 -7.666 -4.556 -12.264 1.00 0.73 H new ATOM 0 HA3 GLY A 32 -7.001 -4.509 -10.643 1.00 0.73 H new ATOM 476 N CYS A 33 -6.653 -1.664 -11.086 1.00 0.71 N ATOM 477 CA CYS A 33 -7.031 -0.276 -10.878 1.00 0.71 C ATOM 478 C CYS A 33 -7.363 0.340 -12.238 1.00 0.78 C ATOM 479 O CYS A 33 -7.110 -0.267 -13.277 1.00 0.79 O ATOM 480 CB CYS A 33 -5.936 0.506 -10.149 1.00 0.72 C ATOM 481 SG CYS A 33 -6.650 1.398 -8.720 1.00 0.92 S ATOM 0 H CYS A 33 -5.661 -1.860 -10.955 1.00 0.71 H new ATOM 0 HA CYS A 33 -7.909 -0.228 -10.234 1.00 0.71 H new ATOM 0 HB2 CYS A 33 -5.156 -0.175 -9.810 1.00 0.72 H new ATOM 0 HB3 CYS A 33 -5.467 1.214 -10.832 1.00 0.72 H new ATOM 0 HG CYS A 33 -5.712 2.057 -8.107 1.00 0.92 H new ATOM 487 N LYS A 34 -7.926 1.539 -12.188 1.00 0.85 N ATOM 488 CA LYS A 34 -8.295 2.244 -13.404 1.00 0.95 C ATOM 489 C LYS A 34 -7.035 2.545 -14.217 1.00 0.96 C ATOM 490 O LYS A 34 -7.098 2.688 -15.437 1.00 1.05 O ATOM 491 CB LYS A 34 -9.124 3.486 -13.072 1.00 1.03 C ATOM 492 CG LYS A 34 -10.346 3.591 -13.987 1.00 1.34 C ATOM 493 CD LYS A 34 -10.459 4.992 -14.592 1.00 2.30 C ATOM 494 CE LYS A 34 -9.420 5.199 -15.694 1.00 3.64 C ATOM 495 NZ LYS A 34 -10.055 5.770 -16.904 1.00 4.45 N ATOM 0 H LYS A 34 -8.135 2.040 -11.324 1.00 0.85 H new ATOM 0 HA LYS A 34 -8.935 1.619 -14.027 1.00 0.95 H new ATOM 0 HB2 LYS A 34 -9.447 3.445 -12.032 1.00 1.03 H new ATOM 0 HB3 LYS A 34 -8.507 4.378 -13.179 1.00 1.03 H new ATOM 0 HG2 LYS A 34 -10.272 2.851 -14.784 1.00 1.34 H new ATOM 0 HG3 LYS A 34 -11.249 3.361 -13.422 1.00 1.34 H new ATOM 0 HD2 LYS A 34 -11.460 5.136 -14.999 1.00 2.30 H new ATOM 0 HD3 LYS A 34 -10.321 5.741 -13.812 1.00 2.30 H new ATOM 0 HE2 LYS A 34 -8.633 5.865 -15.340 1.00 3.64 H new ATOM 0 HE3 LYS A 34 -8.946 4.248 -15.939 1.00 3.64 H new ATOM 0 HZ1 LYS A 34 -9.336 5.904 -17.643 1.00 4.45 H new ATOM 0 HZ2 LYS A 34 -10.790 5.120 -17.250 1.00 4.45 H new ATOM 0 HZ3 LYS A 34 -10.486 6.687 -16.670 1.00 4.45 H new ATOM 509 N ALA A 35 -5.919 2.630 -13.508 1.00 0.91 N ATOM 510 CA ALA A 35 -4.645 2.912 -14.149 1.00 0.95 C ATOM 511 C ALA A 35 -3.705 1.721 -13.950 1.00 0.92 C ATOM 512 O ALA A 35 -2.486 1.884 -13.936 1.00 1.00 O ATOM 513 CB ALA A 35 -4.066 4.212 -13.586 1.00 0.93 C ATOM 0 H ALA A 35 -5.870 2.509 -12.496 1.00 0.91 H new ATOM 0 HA ALA A 35 -4.778 3.052 -15.222 1.00 0.95 H new ATOM 0 HB1 ALA A 35 -3.111 4.423 -14.067 1.00 0.93 H new ATOM 0 HB2 ALA A 35 -4.758 5.032 -13.778 1.00 0.93 H new ATOM 0 HB3 ALA A 35 -3.916 4.108 -12.511 1.00 0.93 H new ATOM 519 N GLY A 36 -4.309 0.551 -13.802 1.00 0.85 N ATOM 520 CA GLY A 36 -3.541 -0.667 -13.605 1.00 0.83 C ATOM 521 C GLY A 36 -2.342 -0.417 -12.687 1.00 0.78 C ATOM 522 O GLY A 36 -1.216 -0.788 -13.014 1.00 0.83 O ATOM 0 H GLY A 36 -5.321 0.421 -13.815 1.00 0.85 H new ATOM 0 HA2 GLY A 36 -4.179 -1.438 -13.173 1.00 0.83 H new ATOM 0 HA3 GLY A 36 -3.194 -1.042 -14.568 1.00 0.83 H new ATOM 526 N GLN A 37 -2.626 0.210 -11.554 1.00 0.70 N ATOM 527 CA GLN A 37 -1.586 0.513 -10.586 1.00 0.66 C ATOM 528 C GLN A 37 -2.162 0.503 -9.168 1.00 0.57 C ATOM 529 O GLN A 37 -3.065 1.277 -8.855 1.00 0.56 O ATOM 530 CB GLN A 37 -0.921 1.855 -10.898 1.00 0.71 C ATOM 531 CG GLN A 37 -1.966 2.965 -11.041 1.00 0.68 C ATOM 532 CD GLN A 37 -1.830 3.993 -9.916 1.00 0.63 C ATOM 533 OE1 GLN A 37 -0.942 4.829 -9.909 1.00 0.66 O ATOM 534 NE2 GLN A 37 -2.756 3.885 -8.968 1.00 0.58 N ATOM 0 H GLN A 37 -3.561 0.516 -11.285 1.00 0.70 H new ATOM 0 HA GLN A 37 -0.819 -0.259 -10.652 1.00 0.66 H new ATOM 0 HB2 GLN A 37 -0.220 2.111 -10.104 1.00 0.71 H new ATOM 0 HB3 GLN A 37 -0.344 1.773 -11.819 1.00 0.71 H new ATOM 0 HG2 GLN A 37 -1.848 3.458 -12.006 1.00 0.68 H new ATOM 0 HG3 GLN A 37 -2.966 2.532 -11.024 1.00 0.68 H new ATOM 0 HE21 GLN A 37 -3.472 3.162 -9.035 1.00 0.58 H new ATOM 0 HE22 GLN A 37 -2.750 4.525 -8.174 1.00 0.58 H new ATOM 543 N ILE A 38 -1.614 -0.382 -8.348 1.00 0.54 N ATOM 544 CA ILE A 38 -2.061 -0.503 -6.971 1.00 0.49 C ATOM 545 C ILE A 38 -1.166 0.351 -6.071 1.00 0.48 C ATOM 546 O ILE A 38 0.051 0.379 -6.247 1.00 0.57 O ATOM 547 CB ILE A 38 -2.126 -1.974 -6.555 1.00 0.57 C ATOM 548 CG1 ILE A 38 -3.331 -2.236 -5.651 1.00 0.49 C ATOM 549 CG2 ILE A 38 -0.813 -2.419 -5.906 1.00 0.81 C ATOM 550 CD1 ILE A 38 -4.321 -3.192 -6.320 1.00 0.56 C ATOM 0 H ILE A 38 -0.865 -1.022 -8.611 1.00 0.54 H new ATOM 0 HA ILE A 38 -3.076 -0.121 -6.866 1.00 0.49 H new ATOM 0 HB ILE A 38 -2.261 -2.577 -7.453 1.00 0.57 H new ATOM 0 HG12 ILE A 38 -2.995 -2.659 -4.704 1.00 0.49 H new ATOM 0 HG13 ILE A 38 -3.829 -1.294 -5.420 1.00 0.49 H new ATOM 0 HG21 ILE A 38 -0.886 -3.468 -5.620 1.00 0.81 H new ATOM 0 HG22 ILE A 38 0.005 -2.292 -6.615 1.00 0.81 H new ATOM 0 HG23 ILE A 38 -0.622 -1.814 -5.020 1.00 0.81 H new ATOM 0 HD11 ILE A 38 -5.169 -3.361 -5.656 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -4.674 -2.755 -7.254 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -3.827 -4.141 -6.527 1.00 0.56 H new ATOM 562 N ALA A 39 -1.804 1.027 -5.126 1.00 0.45 N ATOM 563 CA ALA A 39 -1.080 1.879 -4.199 1.00 0.50 C ATOM 564 C ALA A 39 -0.289 1.007 -3.222 1.00 0.55 C ATOM 565 O ALA A 39 -0.853 0.460 -2.276 1.00 0.63 O ATOM 566 CB ALA A 39 -2.064 2.809 -3.485 1.00 0.54 C ATOM 0 H ALA A 39 -2.814 1.002 -4.983 1.00 0.45 H new ATOM 0 HA ALA A 39 -0.366 2.507 -4.733 1.00 0.50 H new ATOM 0 HB1 ALA A 39 -1.521 3.448 -2.789 1.00 0.54 H new ATOM 0 HB2 ALA A 39 -2.579 3.428 -4.220 1.00 0.54 H new ATOM 0 HB3 ALA A 39 -2.794 2.214 -2.936 1.00 0.54 H new ATOM 572 N SER A 40 1.006 0.906 -3.484 1.00 0.55 N ATOM 573 CA SER A 40 1.880 0.109 -2.640 1.00 0.63 C ATOM 574 C SER A 40 3.340 0.499 -2.883 1.00 0.46 C ATOM 575 O SER A 40 3.628 1.342 -3.730 1.00 0.65 O ATOM 576 CB SER A 40 1.681 -1.387 -2.896 1.00 0.86 C ATOM 577 OG SER A 40 0.517 -1.889 -2.245 1.00 1.49 O ATOM 0 H SER A 40 1.471 1.363 -4.269 1.00 0.55 H new ATOM 0 HA SER A 40 1.625 0.309 -1.599 1.00 0.63 H new ATOM 0 HB2 SER A 40 1.601 -1.564 -3.969 1.00 0.86 H new ATOM 0 HB3 SER A 40 2.556 -1.934 -2.547 1.00 0.86 H new ATOM 0 HG SER A 40 -0.127 -1.161 -2.119 1.00 1.49 H new ATOM 583 N SER A 41 4.222 -0.134 -2.124 1.00 0.55 N ATOM 584 CA SER A 41 5.645 0.136 -2.246 1.00 0.67 C ATOM 585 C SER A 41 6.155 -0.352 -3.603 1.00 1.15 C ATOM 586 O SER A 41 6.060 -1.538 -3.916 1.00 1.85 O ATOM 587 CB SER A 41 6.431 -0.527 -1.113 1.00 1.21 C ATOM 588 OG SER A 41 6.930 0.427 -0.180 1.00 2.09 O ATOM 0 H SER A 41 3.979 -0.833 -1.422 1.00 0.55 H new ATOM 0 HA SER A 41 5.796 1.213 -2.174 1.00 0.67 H new ATOM 0 HB2 SER A 41 5.789 -1.239 -0.595 1.00 1.21 H new ATOM 0 HB3 SER A 41 7.263 -1.094 -1.532 1.00 1.21 H new ATOM 0 HG SER A 41 7.832 0.168 0.102 1.00 2.09 H new ATOM 594 N PRO A 42 6.701 0.611 -4.393 1.00 1.19 N ATOM 595 CA PRO A 42 7.227 0.291 -5.709 1.00 1.78 C ATOM 596 C PRO A 42 8.571 -0.431 -5.601 1.00 1.68 C ATOM 597 O PRO A 42 8.762 -1.489 -6.199 1.00 2.49 O ATOM 598 CB PRO A 42 7.326 1.626 -6.428 1.00 2.14 C ATOM 599 CG PRO A 42 7.293 2.688 -5.343 1.00 1.97 C ATOM 600 CD PRO A 42 6.831 2.025 -4.055 1.00 1.36 C ATOM 0 HA PRO A 42 6.588 -0.397 -6.262 1.00 1.78 H new ATOM 0 HB2 PRO A 42 8.246 1.689 -7.008 1.00 2.14 H new ATOM 0 HB3 PRO A 42 6.499 1.756 -7.126 1.00 2.14 H new ATOM 0 HG2 PRO A 42 8.281 3.130 -5.212 1.00 1.97 H new ATOM 0 HG3 PRO A 42 6.616 3.496 -5.620 1.00 1.97 H new ATOM 0 HD2 PRO A 42 7.552 2.176 -3.251 1.00 1.36 H new ATOM 0 HD3 PRO A 42 5.882 2.440 -3.714 1.00 1.36 H new ATOM 608 N ARG A 43 9.471 0.171 -4.835 1.00 1.09 N ATOM 609 CA ARG A 43 10.791 -0.402 -4.642 1.00 1.58 C ATOM 610 C ARG A 43 11.234 -0.234 -3.187 1.00 1.70 C ATOM 611 O ARG A 43 12.398 -0.461 -2.859 1.00 2.88 O ATOM 612 CB ARG A 43 11.820 0.262 -5.560 1.00 1.96 C ATOM 613 CG ARG A 43 11.339 0.260 -7.013 1.00 1.87 C ATOM 614 CD ARG A 43 12.415 -0.299 -7.945 1.00 2.16 C ATOM 615 NE ARG A 43 12.184 -1.742 -8.177 1.00 2.39 N ATOM 616 CZ ARG A 43 12.852 -2.476 -9.078 1.00 3.00 C ATOM 617 NH1 ARG A 43 13.797 -1.904 -9.837 1.00 3.52 N ATOM 618 NH2 ARG A 43 12.577 -3.779 -9.219 1.00 3.52 N ATOM 0 H ARG A 43 9.311 1.049 -4.342 1.00 1.09 H new ATOM 0 HA ARG A 43 10.731 -1.462 -4.888 1.00 1.58 H new ATOM 0 HB2 ARG A 43 11.997 1.287 -5.233 1.00 1.96 H new ATOM 0 HB3 ARG A 43 12.771 -0.265 -5.487 1.00 1.96 H new ATOM 0 HG2 ARG A 43 10.432 -0.338 -7.099 1.00 1.87 H new ATOM 0 HG3 ARG A 43 11.082 1.275 -7.316 1.00 1.87 H new ATOM 0 HD2 ARG A 43 12.400 0.237 -8.894 1.00 2.16 H new ATOM 0 HD3 ARG A 43 13.402 -0.146 -7.508 1.00 2.16 H new ATOM 0 HE ARG A 43 11.471 -2.208 -7.616 1.00 2.39 H new ATOM 0 HH11 ARG A 43 14.007 -0.912 -9.728 1.00 3.52 H new ATOM 0 HH12 ARG A 43 14.306 -2.461 -10.523 1.00 3.52 H new ATOM 0 HH21 ARG A 43 11.858 -4.214 -8.640 1.00 3.52 H new ATOM 0 HH22 ARG A 43 13.086 -4.336 -9.905 1.00 3.52 H new ATOM 632 N THR A 44 10.283 0.162 -2.354 1.00 1.29 N ATOM 633 CA THR A 44 10.561 0.364 -0.942 1.00 1.23 C ATOM 634 C THR A 44 11.878 1.121 -0.760 1.00 1.56 C ATOM 635 O THR A 44 12.501 1.046 0.298 1.00 1.70 O ATOM 636 CB THR A 44 10.549 -1.005 -0.258 1.00 1.35 C ATOM 637 OG1 THR A 44 9.185 -1.415 -0.327 1.00 1.15 O ATOM 638 CG2 THR A 44 10.835 -0.913 1.243 1.00 1.62 C ATOM 0 H THR A 44 9.319 0.348 -2.630 1.00 1.29 H new ATOM 0 HA THR A 44 9.798 0.986 -0.474 1.00 1.23 H new ATOM 0 HB THR A 44 11.289 -1.653 -0.729 1.00 1.35 H new ATOM 0 HG1 THR A 44 9.055 -2.213 0.227 1.00 1.15 H new ATOM 0 HG21 THR A 44 10.815 -1.912 1.679 1.00 1.62 H new ATOM 0 HG22 THR A 44 11.818 -0.469 1.400 1.00 1.62 H new ATOM 0 HG23 THR A 44 10.076 -0.293 1.721 1.00 1.62 H new ATOM 646 N GLU A 45 12.263 1.835 -1.807 1.00 1.86 N ATOM 647 CA GLU A 45 13.493 2.607 -1.777 1.00 2.32 C ATOM 648 C GLU A 45 13.575 3.424 -0.485 1.00 2.16 C ATOM 649 O GLU A 45 14.666 3.689 0.017 1.00 2.42 O ATOM 650 CB GLU A 45 13.604 3.510 -3.006 1.00 2.76 C ATOM 651 CG GLU A 45 12.411 4.464 -3.095 1.00 2.87 C ATOM 652 CD GLU A 45 12.735 5.665 -3.987 1.00 3.46 C ATOM 653 OE1 GLU A 45 13.325 5.429 -5.063 1.00 3.81 O ATOM 654 OE2 GLU A 45 12.383 6.790 -3.573 1.00 4.17 O ATOM 0 H GLU A 45 11.744 1.895 -2.683 1.00 1.86 H new ATOM 0 HA GLU A 45 14.335 1.915 -1.800 1.00 2.32 H new ATOM 0 HB2 GLU A 45 14.530 4.083 -2.958 1.00 2.76 H new ATOM 0 HB3 GLU A 45 13.654 2.899 -3.907 1.00 2.76 H new ATOM 0 HG2 GLU A 45 11.546 3.934 -3.493 1.00 2.87 H new ATOM 0 HG3 GLU A 45 12.142 4.810 -2.097 1.00 2.87 H new ATOM 661 N ASP A 46 12.407 3.800 0.014 1.00 1.79 N ATOM 662 CA ASP A 46 12.333 4.581 1.238 1.00 1.66 C ATOM 663 C ASP A 46 11.780 3.707 2.364 1.00 1.26 C ATOM 664 O ASP A 46 11.707 2.486 2.229 1.00 1.99 O ATOM 665 CB ASP A 46 11.399 5.781 1.068 1.00 1.96 C ATOM 666 CG ASP A 46 12.084 7.148 1.128 1.00 2.56 C ATOM 667 OD1 ASP A 46 13.237 7.184 1.611 1.00 2.42 O ATOM 668 OD2 ASP A 46 11.441 8.126 0.691 1.00 3.93 O ATOM 0 H ASP A 46 11.504 3.579 -0.406 1.00 1.79 H new ATOM 0 HA ASP A 46 13.337 4.935 1.474 1.00 1.66 H new ATOM 0 HB2 ASP A 46 10.886 5.690 0.110 1.00 1.96 H new ATOM 0 HB3 ASP A 46 10.635 5.740 1.844 1.00 1.96 H new ATOM 673 N CYS A 47 11.403 4.365 3.450 1.00 1.44 N ATOM 674 CA CYS A 47 10.858 3.663 4.599 1.00 1.05 C ATOM 675 C CYS A 47 12.016 3.015 5.359 1.00 1.49 C ATOM 676 O CYS A 47 12.818 2.287 4.775 1.00 1.92 O ATOM 677 CB CYS A 47 9.802 2.636 4.186 1.00 0.85 C ATOM 678 SG CYS A 47 8.841 1.923 5.571 1.00 0.91 S ATOM 0 H CYS A 47 11.464 5.377 3.559 1.00 1.44 H new ATOM 0 HA CYS A 47 10.346 4.371 5.251 1.00 1.05 H new ATOM 0 HB2 CYS A 47 9.111 3.108 3.488 1.00 0.85 H new ATOM 0 HB3 CYS A 47 10.294 1.825 3.649 1.00 0.85 H new ATOM 0 HG CYS A 47 7.977 1.070 5.106 1.00 0.91 H new ATOM 683 N VAL A 48 12.068 3.301 6.653 1.00 1.60 N ATOM 684 CA VAL A 48 13.116 2.755 7.499 1.00 2.19 C ATOM 685 C VAL A 48 12.491 1.827 8.541 1.00 2.27 C ATOM 686 O VAL A 48 13.097 0.833 8.937 1.00 3.38 O ATOM 687 CB VAL A 48 13.931 3.891 8.122 1.00 2.42 C ATOM 688 CG1 VAL A 48 13.022 4.876 8.859 1.00 2.44 C ATOM 689 CG2 VAL A 48 15.014 3.342 9.051 1.00 3.23 C ATOM 0 H VAL A 48 11.401 3.904 7.135 1.00 1.60 H new ATOM 0 HA VAL A 48 13.812 2.159 6.909 1.00 2.19 H new ATOM 0 HB VAL A 48 14.426 4.432 7.315 1.00 2.42 H new ATOM 0 HG11 VAL A 48 13.625 5.673 9.293 1.00 2.44 H new ATOM 0 HG12 VAL A 48 12.305 5.304 8.158 1.00 2.44 H new ATOM 0 HG13 VAL A 48 12.487 4.354 9.652 1.00 2.44 H new ATOM 0 HG21 VAL A 48 15.579 4.170 9.481 1.00 3.23 H new ATOM 0 HG22 VAL A 48 14.549 2.766 9.851 1.00 3.23 H new ATOM 0 HG23 VAL A 48 15.687 2.699 8.485 1.00 3.23 H new ATOM 699 N GLY A 49 11.284 2.184 8.958 1.00 1.72 N ATOM 700 CA GLY A 49 10.570 1.395 9.947 1.00 1.93 C ATOM 701 C GLY A 49 9.784 2.295 10.903 1.00 1.53 C ATOM 702 O GLY A 49 10.031 2.293 12.108 1.00 1.56 O ATOM 0 H GLY A 49 10.783 3.009 8.628 1.00 1.72 H new ATOM 0 HA2 GLY A 49 9.888 0.708 9.446 1.00 1.93 H new ATOM 0 HA3 GLY A 49 11.277 0.788 10.512 1.00 1.93 H new ATOM 706 N CYS A 50 8.854 3.044 10.330 1.00 1.37 N ATOM 707 CA CYS A 50 8.030 3.947 11.115 1.00 1.25 C ATOM 708 C CYS A 50 6.609 3.381 11.165 1.00 1.68 C ATOM 709 O CYS A 50 6.112 2.853 10.171 1.00 2.67 O ATOM 710 CB CYS A 50 8.058 5.371 10.556 1.00 1.04 C ATOM 711 SG CYS A 50 6.500 5.916 9.767 1.00 1.01 S ATOM 0 H CYS A 50 8.653 3.044 9.330 1.00 1.37 H new ATOM 0 HA CYS A 50 8.428 4.017 12.127 1.00 1.25 H new ATOM 0 HB2 CYS A 50 8.299 6.060 11.366 1.00 1.04 H new ATOM 0 HB3 CYS A 50 8.864 5.444 9.825 1.00 1.04 H new ATOM 0 HG CYS A 50 6.636 7.134 9.333 1.00 1.01 H new ATOM 716 N LYS A 51 5.995 3.512 12.331 1.00 1.76 N ATOM 717 CA LYS A 51 4.641 3.020 12.524 1.00 2.11 C ATOM 718 C LYS A 51 3.646 4.110 12.119 1.00 1.47 C ATOM 719 O LYS A 51 3.199 4.890 12.959 1.00 1.93 O ATOM 720 CB LYS A 51 4.453 2.516 13.956 1.00 3.01 C ATOM 721 CG LYS A 51 3.368 1.440 14.019 1.00 3.93 C ATOM 722 CD LYS A 51 2.533 1.576 15.295 1.00 4.61 C ATOM 723 CE LYS A 51 3.212 0.875 16.472 1.00 5.44 C ATOM 724 NZ LYS A 51 3.344 1.799 17.621 1.00 5.91 N ATOM 0 H LYS A 51 6.410 3.952 13.152 1.00 1.76 H new ATOM 0 HA LYS A 51 4.452 2.160 11.882 1.00 2.11 H new ATOM 0 HB2 LYS A 51 5.394 2.112 14.330 1.00 3.01 H new ATOM 0 HB3 LYS A 51 4.183 3.348 14.606 1.00 3.01 H new ATOM 0 HG2 LYS A 51 2.720 1.520 13.146 1.00 3.93 H new ATOM 0 HG3 LYS A 51 3.828 0.452 13.985 1.00 3.93 H new ATOM 0 HD2 LYS A 51 2.389 2.631 15.529 1.00 4.61 H new ATOM 0 HD3 LYS A 51 1.544 1.148 15.134 1.00 4.61 H new ATOM 0 HE2 LYS A 51 2.631 0.001 16.766 1.00 5.44 H new ATOM 0 HE3 LYS A 51 4.197 0.517 16.171 1.00 5.44 H new ATOM 0 HZ1 LYS A 51 3.807 1.306 18.411 1.00 5.91 H new ATOM 0 HZ2 LYS A 51 3.917 2.621 17.342 1.00 5.91 H new ATOM 0 HZ3 LYS A 51 2.401 2.120 17.918 1.00 5.91 H new ATOM 738 N ARG A 52 3.328 4.128 10.833 1.00 1.16 N ATOM 739 CA ARG A 52 2.394 5.108 10.307 1.00 1.19 C ATOM 740 C ARG A 52 1.823 4.633 8.970 1.00 1.36 C ATOM 741 O ARG A 52 2.050 5.260 7.936 1.00 2.85 O ATOM 742 CB ARG A 52 3.072 6.465 10.112 1.00 1.94 C ATOM 743 CG ARG A 52 2.132 7.609 10.500 1.00 2.46 C ATOM 744 CD ARG A 52 2.532 8.210 11.850 1.00 2.90 C ATOM 745 NE ARG A 52 1.872 7.471 12.949 1.00 3.41 N ATOM 746 CZ ARG A 52 1.677 7.969 14.178 1.00 4.09 C ATOM 747 NH1 ARG A 52 2.089 9.209 14.472 1.00 4.56 N ATOM 748 NH2 ARG A 52 1.069 7.225 15.112 1.00 4.93 N ATOM 0 H ARG A 52 3.701 3.479 10.140 1.00 1.16 H new ATOM 0 HA ARG A 52 1.587 5.219 11.031 1.00 1.19 H new ATOM 0 HB2 ARG A 52 3.978 6.513 10.716 1.00 1.94 H new ATOM 0 HB3 ARG A 52 3.377 6.577 9.071 1.00 1.94 H new ATOM 0 HG2 ARG A 52 2.157 8.382 9.732 1.00 2.46 H new ATOM 0 HG3 ARG A 52 1.107 7.242 10.550 1.00 2.46 H new ATOM 0 HD2 ARG A 52 3.614 8.166 11.970 1.00 2.90 H new ATOM 0 HD3 ARG A 52 2.249 9.262 11.887 1.00 2.90 H new ATOM 0 HE ARG A 52 1.545 6.524 12.759 1.00 3.41 H new ATOM 0 HH11 ARG A 52 2.551 9.775 13.760 1.00 4.56 H new ATOM 0 HH12 ARG A 52 1.940 9.587 15.407 1.00 4.56 H new ATOM 0 HH21 ARG A 52 0.755 6.281 14.887 1.00 4.93 H new ATOM 0 HH22 ARG A 52 0.920 7.603 16.048 1.00 4.93 H new ATOM 762 N CYS A 53 1.092 3.529 9.032 1.00 0.96 N ATOM 763 CA CYS A 53 0.487 2.963 7.840 1.00 0.71 C ATOM 764 C CYS A 53 -0.226 1.667 8.231 1.00 1.11 C ATOM 765 O CYS A 53 -0.039 0.633 7.591 1.00 2.37 O ATOM 766 CB CYS A 53 1.520 2.734 6.734 1.00 0.56 C ATOM 767 SG CYS A 53 3.028 1.844 7.266 1.00 0.77 S ATOM 0 H CYS A 53 0.906 3.012 9.891 1.00 0.96 H new ATOM 0 HA CYS A 53 -0.238 3.666 7.430 1.00 0.71 H new ATOM 0 HB2 CYS A 53 1.049 2.173 5.927 1.00 0.56 H new ATOM 0 HB3 CYS A 53 1.811 3.700 6.322 1.00 0.56 H new ATOM 0 HG CYS A 53 3.830 1.704 6.252 1.00 0.77 H new ATOM 772 N GLU A 54 -1.029 1.765 9.280 1.00 0.97 N ATOM 773 CA GLU A 54 -1.771 0.613 9.765 1.00 1.12 C ATOM 774 C GLU A 54 -3.205 0.643 9.231 1.00 1.12 C ATOM 775 O GLU A 54 -4.159 0.684 10.006 1.00 1.51 O ATOM 776 CB GLU A 54 -1.756 0.555 11.294 1.00 1.47 C ATOM 777 CG GLU A 54 -2.475 1.764 11.896 1.00 2.15 C ATOM 778 CD GLU A 54 -3.355 1.347 13.076 1.00 2.77 C ATOM 779 OE1 GLU A 54 -2.805 0.695 13.991 1.00 3.03 O ATOM 780 OE2 GLU A 54 -4.556 1.690 13.038 1.00 4.02 O ATOM 0 H GLU A 54 -1.182 2.624 9.808 1.00 0.97 H new ATOM 0 HA GLU A 54 -1.285 -0.290 9.396 1.00 1.12 H new ATOM 0 HB2 GLU A 54 -2.237 -0.363 11.631 1.00 1.47 H new ATOM 0 HB3 GLU A 54 -0.726 0.525 11.650 1.00 1.47 H new ATOM 0 HG2 GLU A 54 -1.742 2.500 12.227 1.00 2.15 H new ATOM 0 HG3 GLU A 54 -3.087 2.244 11.133 1.00 2.15 H new ATOM 787 N THR A 55 -3.311 0.621 7.911 1.00 0.90 N ATOM 788 CA THR A 55 -4.612 0.645 7.264 1.00 0.93 C ATOM 789 C THR A 55 -4.477 0.301 5.779 1.00 1.06 C ATOM 790 O THR A 55 -5.213 0.829 4.947 1.00 2.04 O ATOM 791 CB THR A 55 -5.240 2.017 7.516 1.00 1.13 C ATOM 792 OG1 THR A 55 -6.555 1.900 6.980 1.00 2.25 O ATOM 793 CG2 THR A 55 -4.592 3.120 6.675 1.00 1.03 C ATOM 0 H THR A 55 -2.517 0.587 7.271 1.00 0.90 H new ATOM 0 HA THR A 55 -5.275 -0.113 7.681 1.00 0.93 H new ATOM 0 HB THR A 55 -5.154 2.268 8.573 1.00 1.13 H new ATOM 0 HG1 THR A 55 -7.129 2.593 7.367 1.00 2.25 H new ATOM 0 HG21 THR A 55 -5.074 4.073 6.891 1.00 1.03 H new ATOM 0 HG22 THR A 55 -3.531 3.187 6.917 1.00 1.03 H new ATOM 0 HG23 THR A 55 -4.709 2.887 5.617 1.00 1.03 H new ATOM 801 N ALA A 56 -3.530 -0.581 5.494 1.00 0.87 N ATOM 802 CA ALA A 56 -3.289 -1.001 4.124 1.00 0.99 C ATOM 803 C ALA A 56 -4.629 -1.245 3.426 1.00 1.16 C ATOM 804 O ALA A 56 -4.835 -0.800 2.297 1.00 2.33 O ATOM 805 CB ALA A 56 -2.396 -2.243 4.121 1.00 1.31 C ATOM 0 H ALA A 56 -2.921 -1.016 6.187 1.00 0.87 H new ATOM 0 HA ALA A 56 -2.766 -0.221 3.570 1.00 0.99 H new ATOM 0 HB1 ALA A 56 -2.215 -2.558 3.093 1.00 1.31 H new ATOM 0 HB2 ALA A 56 -1.446 -2.009 4.602 1.00 1.31 H new ATOM 0 HB3 ALA A 56 -2.890 -3.048 4.666 1.00 1.31 H new ATOM 811 N CYS A 57 -5.504 -1.951 4.126 1.00 0.70 N ATOM 812 CA CYS A 57 -6.818 -2.259 3.588 1.00 0.68 C ATOM 813 C CYS A 57 -7.621 -2.989 4.667 1.00 0.95 C ATOM 814 O CYS A 57 -7.071 -3.381 5.695 1.00 1.30 O ATOM 815 CB CYS A 57 -6.725 -3.075 2.297 1.00 0.55 C ATOM 816 SG CYS A 57 -7.475 -2.281 0.829 1.00 0.60 S ATOM 0 H CYS A 57 -5.329 -2.319 5.061 1.00 0.70 H new ATOM 0 HA CYS A 57 -7.328 -1.334 3.320 1.00 0.68 H new ATOM 0 HB2 CYS A 57 -5.675 -3.276 2.086 1.00 0.55 H new ATOM 0 HB3 CYS A 57 -7.208 -4.039 2.458 1.00 0.55 H new ATOM 0 HG CYS A 57 -7.336 -3.059 -0.204 1.00 0.60 H new ATOM 821 N PRO A 58 -8.942 -3.153 4.389 1.00 1.20 N ATOM 822 CA PRO A 58 -9.825 -3.829 5.324 1.00 1.49 C ATOM 823 C PRO A 58 -9.596 -5.342 5.299 1.00 1.27 C ATOM 824 O PRO A 58 -8.992 -5.896 6.216 1.00 2.18 O ATOM 825 CB PRO A 58 -11.229 -3.433 4.895 1.00 2.08 C ATOM 826 CG PRO A 58 -11.102 -2.933 3.465 1.00 2.18 C ATOM 827 CD PRO A 58 -9.626 -2.701 3.181 1.00 1.59 C ATOM 0 HA PRO A 58 -9.643 -3.540 6.359 1.00 1.49 H new ATOM 0 HB2 PRO A 58 -11.909 -4.283 4.953 1.00 2.08 H new ATOM 0 HB3 PRO A 58 -11.632 -2.657 5.546 1.00 2.08 H new ATOM 0 HG2 PRO A 58 -11.515 -3.662 2.768 1.00 2.18 H new ATOM 0 HG3 PRO A 58 -11.666 -2.010 3.332 1.00 2.18 H new ATOM 0 HD2 PRO A 58 -9.298 -3.262 2.306 1.00 1.59 H new ATOM 0 HD3 PRO A 58 -9.422 -1.649 2.980 1.00 1.59 H new ATOM 835 N THR A 59 -10.090 -5.965 4.241 1.00 2.19 N ATOM 836 CA THR A 59 -9.947 -7.403 4.084 1.00 2.20 C ATOM 837 C THR A 59 -9.657 -7.755 2.623 1.00 1.90 C ATOM 838 O THR A 59 -9.109 -6.940 1.882 1.00 2.93 O ATOM 839 CB THR A 59 -11.213 -8.066 4.629 1.00 3.13 C ATOM 840 OG1 THR A 59 -12.247 -7.601 3.767 1.00 5.19 O ATOM 841 CG2 THR A 59 -11.608 -7.531 6.007 1.00 3.99 C ATOM 0 H THR A 59 -10.590 -5.501 3.483 1.00 2.19 H new ATOM 0 HA THR A 59 -9.095 -7.780 4.651 1.00 2.20 H new ATOM 0 HB THR A 59 -11.061 -9.144 4.688 1.00 3.13 H new ATOM 0 HG1 THR A 59 -13.104 -7.984 4.048 1.00 5.19 H new ATOM 0 HG21 THR A 59 -12.513 -8.035 6.347 1.00 3.99 H new ATOM 0 HG22 THR A 59 -10.800 -7.718 6.715 1.00 3.99 H new ATOM 0 HG23 THR A 59 -11.793 -6.459 5.942 1.00 3.99 H new ATOM 849 N ASP A 60 -10.038 -8.968 2.253 1.00 2.03 N ATOM 850 CA ASP A 60 -9.826 -9.437 0.895 1.00 2.25 C ATOM 851 C ASP A 60 -8.402 -9.980 0.763 1.00 1.88 C ATOM 852 O ASP A 60 -8.193 -11.060 0.212 1.00 2.34 O ATOM 853 CB ASP A 60 -9.993 -8.299 -0.114 1.00 2.63 C ATOM 854 CG ASP A 60 -10.673 -8.693 -1.427 1.00 3.95 C ATOM 855 OD1 ASP A 60 -10.586 -9.891 -1.773 1.00 5.27 O ATOM 856 OD2 ASP A 60 -11.263 -7.787 -2.054 1.00 4.12 O ATOM 0 H ASP A 60 -10.493 -9.641 2.870 1.00 2.03 H new ATOM 0 HA ASP A 60 -10.563 -10.213 0.689 1.00 2.25 H new ATOM 0 HB2 ASP A 60 -10.572 -7.502 0.353 1.00 2.63 H new ATOM 0 HB3 ASP A 60 -9.009 -7.888 -0.341 1.00 2.63 H new ATOM 861 N PHE A 61 -7.458 -9.206 1.279 1.00 1.34 N ATOM 862 CA PHE A 61 -6.059 -9.596 1.226 1.00 1.57 C ATOM 863 C PHE A 61 -5.471 -9.718 2.634 1.00 1.53 C ATOM 864 O PHE A 61 -4.874 -10.738 2.974 1.00 2.01 O ATOM 865 CB PHE A 61 -5.316 -8.493 0.470 1.00 1.77 C ATOM 866 CG PHE A 61 -5.686 -8.397 -1.012 1.00 1.84 C ATOM 867 CD1 PHE A 61 -4.995 -9.121 -1.933 1.00 2.95 C ATOM 868 CD2 PHE A 61 -6.705 -7.589 -1.407 1.00 1.82 C ATOM 869 CE1 PHE A 61 -5.338 -9.032 -3.308 1.00 3.13 C ATOM 870 CE2 PHE A 61 -7.048 -7.500 -2.783 1.00 2.06 C ATOM 871 CZ PHE A 61 -6.358 -8.223 -3.704 1.00 2.31 C ATOM 0 H PHE A 61 -7.634 -8.311 1.736 1.00 1.34 H new ATOM 0 HA PHE A 61 -5.960 -10.564 0.734 1.00 1.57 H new ATOM 0 HB2 PHE A 61 -5.523 -7.536 0.948 1.00 1.77 H new ATOM 0 HB3 PHE A 61 -4.243 -8.667 0.556 1.00 1.77 H new ATOM 0 HD1 PHE A 61 -4.186 -9.763 -1.619 1.00 2.95 H new ATOM 0 HD2 PHE A 61 -7.254 -7.015 -0.675 1.00 1.82 H new ATOM 0 HE1 PHE A 61 -4.789 -9.606 -4.040 1.00 3.13 H new ATOM 0 HE2 PHE A 61 -7.857 -6.858 -3.097 1.00 2.06 H new ATOM 0 HZ PHE A 61 -6.619 -8.155 -4.750 1.00 2.31 H new ATOM 881 N LEU A 62 -5.659 -8.663 3.413 1.00 1.57 N ATOM 882 CA LEU A 62 -5.155 -8.639 4.775 1.00 2.27 C ATOM 883 C LEU A 62 -5.429 -9.990 5.440 1.00 2.26 C ATOM 884 O LEU A 62 -6.522 -10.221 5.955 1.00 2.68 O ATOM 885 CB LEU A 62 -5.734 -7.447 5.540 1.00 2.92 C ATOM 886 CG LEU A 62 -4.716 -6.461 6.115 1.00 2.58 C ATOM 887 CD1 LEU A 62 -4.469 -5.302 5.148 1.00 2.50 C ATOM 888 CD2 LEU A 62 -5.150 -5.970 7.498 1.00 4.17 C ATOM 0 H LEU A 62 -6.154 -7.818 3.126 1.00 1.57 H new ATOM 0 HA LEU A 62 -4.075 -8.495 4.779 1.00 2.27 H new ATOM 0 HB2 LEU A 62 -6.401 -6.902 4.873 1.00 2.92 H new ATOM 0 HB3 LEU A 62 -6.344 -7.828 6.359 1.00 2.92 H new ATOM 0 HG LEU A 62 -3.768 -6.983 6.241 1.00 2.58 H new ATOM 0 HD11 LEU A 62 -3.741 -4.616 5.581 1.00 2.50 H new ATOM 0 HD12 LEU A 62 -4.085 -5.691 4.205 1.00 2.50 H new ATOM 0 HD13 LEU A 62 -5.405 -4.773 4.968 1.00 2.50 H new ATOM 0 HD21 LEU A 62 -4.409 -5.270 7.885 1.00 4.17 H new ATOM 0 HD22 LEU A 62 -6.115 -5.470 7.420 1.00 4.17 H new ATOM 0 HD23 LEU A 62 -5.235 -6.820 8.176 1.00 4.17 H new ATOM 900 N SER A 63 -4.419 -10.846 5.406 1.00 2.20 N ATOM 901 CA SER A 63 -4.538 -12.167 5.999 1.00 2.40 C ATOM 902 C SER A 63 -3.227 -12.938 5.827 1.00 1.83 C ATOM 903 O SER A 63 -2.797 -13.649 6.734 1.00 2.66 O ATOM 904 CB SER A 63 -5.698 -12.947 5.378 1.00 3.34 C ATOM 905 OG SER A 63 -6.026 -14.109 6.134 1.00 4.28 O ATOM 0 H SER A 63 -3.514 -10.651 4.977 1.00 2.20 H new ATOM 0 HA SER A 63 -4.745 -12.047 7.062 1.00 2.40 H new ATOM 0 HB2 SER A 63 -6.573 -12.301 5.309 1.00 3.34 H new ATOM 0 HB3 SER A 63 -5.435 -13.238 4.361 1.00 3.34 H new ATOM 0 HG SER A 63 -6.772 -14.578 5.705 1.00 4.28 H new ATOM 911 N ILE A 64 -2.629 -12.770 4.657 1.00 1.83 N ATOM 912 CA ILE A 64 -1.376 -13.442 4.353 1.00 2.64 C ATOM 913 C ILE A 64 -0.372 -13.167 5.474 1.00 1.88 C ATOM 914 O ILE A 64 -0.138 -14.022 6.326 1.00 2.07 O ATOM 915 CB ILE A 64 -0.875 -13.039 2.965 1.00 4.05 C ATOM 916 CG1 ILE A 64 -1.938 -13.312 1.897 1.00 5.09 C ATOM 917 CG2 ILE A 64 0.453 -13.727 2.641 1.00 5.09 C ATOM 918 CD1 ILE A 64 -2.110 -12.104 0.974 1.00 6.28 C ATOM 0 H ILE A 64 -2.988 -12.178 3.908 1.00 1.83 H new ATOM 0 HA ILE A 64 -1.521 -14.521 4.312 1.00 2.64 H new ATOM 0 HB ILE A 64 -0.690 -11.965 2.967 1.00 4.05 H new ATOM 0 HG12 ILE A 64 -1.653 -14.185 1.310 1.00 5.09 H new ATOM 0 HG13 ILE A 64 -2.889 -13.546 2.376 1.00 5.09 H new ATOM 0 HG21 ILE A 64 0.787 -13.424 1.649 1.00 5.09 H new ATOM 0 HG22 ILE A 64 1.201 -13.440 3.380 1.00 5.09 H new ATOM 0 HG23 ILE A 64 0.318 -14.808 2.663 1.00 5.09 H new ATOM 0 HD11 ILE A 64 -2.870 -12.324 0.225 1.00 6.28 H new ATOM 0 HD12 ILE A 64 -2.418 -11.239 1.561 1.00 6.28 H new ATOM 0 HD13 ILE A 64 -1.164 -11.887 0.478 1.00 6.28 H new ATOM 930 N ARG A 65 0.196 -11.971 5.436 1.00 1.53 N ATOM 931 CA ARG A 65 1.171 -11.572 6.437 1.00 1.40 C ATOM 932 C ARG A 65 0.678 -10.339 7.196 1.00 2.07 C ATOM 933 O ARG A 65 -0.161 -9.592 6.695 1.00 3.51 O ATOM 934 CB ARG A 65 2.524 -11.261 5.796 1.00 1.29 C ATOM 935 CG ARG A 65 3.168 -12.529 5.231 1.00 1.73 C ATOM 936 CD ARG A 65 4.688 -12.494 5.399 1.00 2.21 C ATOM 937 NE ARG A 65 5.206 -13.864 5.614 1.00 2.91 N ATOM 938 CZ ARG A 65 5.240 -14.474 6.806 1.00 4.13 C ATOM 939 NH1 ARG A 65 4.785 -13.842 7.897 1.00 5.28 N ATOM 940 NH2 ARG A 65 5.726 -15.718 6.908 1.00 4.80 N ATOM 0 H ARG A 65 -0.000 -11.264 4.727 1.00 1.53 H new ATOM 0 HA ARG A 65 1.294 -12.404 7.130 1.00 1.40 H new ATOM 0 HB2 ARG A 65 2.393 -10.529 4.999 1.00 1.29 H new ATOM 0 HB3 ARG A 65 3.186 -10.811 6.536 1.00 1.29 H new ATOM 0 HG2 ARG A 65 2.763 -13.404 5.739 1.00 1.73 H new ATOM 0 HG3 ARG A 65 2.918 -12.629 4.175 1.00 1.73 H new ATOM 0 HD2 ARG A 65 5.150 -12.057 4.514 1.00 2.21 H new ATOM 0 HD3 ARG A 65 4.954 -11.859 6.244 1.00 2.21 H new ATOM 0 HE ARG A 65 5.559 -14.375 4.805 1.00 2.91 H new ATOM 0 HH11 ARG A 65 4.412 -12.896 7.820 1.00 5.28 H new ATOM 0 HH12 ARG A 65 4.811 -14.307 8.804 1.00 5.28 H new ATOM 0 HH21 ARG A 65 6.070 -16.201 6.078 1.00 4.80 H new ATOM 0 HH22 ARG A 65 5.752 -16.183 7.816 1.00 4.80 H new ATOM 954 N VAL A 66 1.220 -10.163 8.392 1.00 1.76 N ATOM 955 CA VAL A 66 0.846 -9.034 9.225 1.00 2.42 C ATOM 956 C VAL A 66 1.962 -8.758 10.235 1.00 2.48 C ATOM 957 O VAL A 66 2.390 -9.661 10.954 1.00 3.33 O ATOM 958 CB VAL A 66 -0.508 -9.297 9.887 1.00 3.91 C ATOM 959 CG1 VAL A 66 -0.832 -8.216 10.921 1.00 5.10 C ATOM 960 CG2 VAL A 66 -1.619 -9.404 8.840 1.00 4.99 C ATOM 0 H VAL A 66 1.916 -10.784 8.804 1.00 1.76 H new ATOM 0 HA VAL A 66 0.727 -8.136 8.619 1.00 2.42 H new ATOM 0 HB VAL A 66 -0.446 -10.252 10.408 1.00 3.91 H new ATOM 0 HG11 VAL A 66 -1.800 -8.427 11.377 1.00 5.10 H new ATOM 0 HG12 VAL A 66 -0.062 -8.208 11.692 1.00 5.10 H new ATOM 0 HG13 VAL A 66 -0.866 -7.243 10.431 1.00 5.10 H new ATOM 0 HG21 VAL A 66 -2.571 -9.591 9.337 1.00 4.99 H new ATOM 0 HG22 VAL A 66 -1.680 -8.472 8.278 1.00 4.99 H new ATOM 0 HG23 VAL A 66 -1.398 -10.225 8.158 1.00 4.99 H new ATOM 970 N TYR A 67 2.401 -7.509 10.258 1.00 2.04 N ATOM 971 CA TYR A 67 3.459 -7.104 11.168 1.00 2.61 C ATOM 972 C TYR A 67 2.945 -6.086 12.188 1.00 2.94 C ATOM 973 O TYR A 67 3.085 -6.284 13.394 1.00 3.89 O ATOM 974 CB TYR A 67 4.531 -6.442 10.301 1.00 2.72 C ATOM 975 CG TYR A 67 5.206 -7.394 9.310 1.00 2.86 C ATOM 976 CD1 TYR A 67 4.467 -7.974 8.299 1.00 3.06 C ATOM 977 CD2 TYR A 67 6.552 -7.673 9.429 1.00 3.61 C ATOM 978 CE1 TYR A 67 5.101 -8.870 7.367 1.00 3.45 C ATOM 979 CE2 TYR A 67 7.186 -8.570 8.497 1.00 3.91 C ATOM 980 CZ TYR A 67 6.430 -9.123 7.512 1.00 3.57 C ATOM 981 OH TYR A 67 7.029 -9.970 6.632 1.00 4.06 O ATOM 0 H TYR A 67 2.043 -6.763 9.661 1.00 2.04 H new ATOM 0 HA TYR A 67 3.840 -7.963 11.720 1.00 2.61 H new ATOM 0 HB2 TYR A 67 4.079 -5.619 9.748 1.00 2.72 H new ATOM 0 HB3 TYR A 67 5.293 -6.010 10.950 1.00 2.72 H new ATOM 0 HD1 TYR A 67 3.413 -7.756 8.207 1.00 3.06 H new ATOM 0 HD2 TYR A 67 7.130 -7.219 10.220 1.00 3.61 H new ATOM 0 HE1 TYR A 67 4.535 -9.331 6.571 1.00 3.45 H new ATOM 0 HE2 TYR A 67 8.238 -8.798 8.579 1.00 3.91 H new ATOM 0 HH TYR A 67 7.979 -10.056 6.856 1.00 4.06 H new ATOM 991 N LEU A 68 2.360 -5.017 11.666 1.00 2.37 N ATOM 992 CA LEU A 68 1.825 -3.967 12.516 1.00 2.72 C ATOM 993 C LEU A 68 1.149 -4.598 13.734 1.00 3.71 C ATOM 994 O LEU A 68 0.023 -5.086 13.639 1.00 4.60 O ATOM 995 CB LEU A 68 0.908 -3.043 11.712 1.00 2.32 C ATOM 996 CG LEU A 68 1.379 -1.595 11.560 1.00 2.36 C ATOM 997 CD1 LEU A 68 1.924 -1.055 12.883 1.00 3.20 C ATOM 998 CD2 LEU A 68 2.397 -1.467 10.425 1.00 1.79 C ATOM 0 H LEU A 68 2.245 -4.856 10.665 1.00 2.37 H new ATOM 0 HA LEU A 68 2.628 -3.333 12.891 1.00 2.72 H new ATOM 0 HB2 LEU A 68 0.779 -3.468 10.717 1.00 2.32 H new ATOM 0 HB3 LEU A 68 -0.074 -3.037 12.186 1.00 2.32 H new ATOM 0 HG LEU A 68 0.519 -0.981 11.292 1.00 2.36 H new ATOM 0 HD11 LEU A 68 2.252 -0.024 12.748 1.00 3.20 H new ATOM 0 HD12 LEU A 68 1.141 -1.090 13.641 1.00 3.20 H new ATOM 0 HD13 LEU A 68 2.768 -1.665 13.205 1.00 3.20 H new ATOM 0 HD21 LEU A 68 2.716 -0.428 10.338 1.00 1.79 H new ATOM 0 HD22 LEU A 68 3.262 -2.095 10.639 1.00 1.79 H new ATOM 0 HD23 LEU A 68 1.940 -1.786 9.488 1.00 1.79 H new