USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=20 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 -48:sc= -1.36 USER MOD Set 1.2: A 57 CYS SG : rot 116:sc= 0.27 USER MOD Set 2.1: A 41 SER OG : rot 51:sc= 0.415 USER MOD Set 2.2: A 44 THR OG1 : rot 99:sc= -1.45 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0572 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 150:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -170:sc= -3.67 USER MOD Single : A 14 THR OG1 : rot -66:sc= -0.439 USER MOD Single : A 15 GLN : amide:sc= -0.349 K(o=-0.35,f=-0.99) USER MOD Single : A 16 CYS SG : rot -91:sc= -5.91! USER MOD Single : A 20 CYS SG : rot -52:sc= 0.948 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot -179:sc= -0.126 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.53 K(o=-1.5,f=-8.9!) USER MOD Single : A 40 SER OG : rot -110:sc= -0.401 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0219 USER MOD Single : A 50 CYS SG : rot -7:sc= 0.615 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot -15:sc= 0.168 USER MOD Single : A 55 THR OG1 : rot -55:sc= 0.611 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0938 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 0.432 -5.464 8.661 1.00 1.66 N ATOM 30 CA SER A 3 1.453 -5.532 7.630 1.00 1.31 C ATOM 31 C SER A 3 1.127 -4.548 6.505 1.00 1.24 C ATOM 32 O SER A 3 -0.033 -4.189 6.305 1.00 1.65 O ATOM 33 CB SER A 3 1.579 -6.951 7.072 1.00 1.66 C ATOM 34 OG SER A 3 2.158 -6.965 5.770 1.00 2.62 O ATOM 0 HA SER A 3 2.409 -5.260 8.078 1.00 1.31 H new ATOM 0 HB2 SER A 3 2.189 -7.552 7.746 1.00 1.66 H new ATOM 0 HB3 SER A 3 0.593 -7.415 7.035 1.00 1.66 H new ATOM 0 HG SER A 3 2.222 -7.889 5.451 1.00 2.62 H new ATOM 40 N VAL A 4 2.171 -4.137 5.799 1.00 1.23 N ATOM 41 CA VAL A 4 2.011 -3.200 4.700 1.00 1.27 C ATOM 42 C VAL A 4 2.962 -3.585 3.565 1.00 1.36 C ATOM 43 O VAL A 4 3.568 -2.717 2.939 1.00 2.05 O ATOM 44 CB VAL A 4 2.220 -1.769 5.197 1.00 1.44 C ATOM 45 CG1 VAL A 4 3.653 -1.566 5.695 1.00 2.36 C ATOM 46 CG2 VAL A 4 1.868 -0.753 4.109 1.00 2.00 C ATOM 0 H VAL A 4 3.131 -4.436 5.967 1.00 1.23 H new ATOM 0 HA VAL A 4 0.997 -3.246 4.303 1.00 1.27 H new ATOM 0 HB VAL A 4 1.546 -1.605 6.038 1.00 1.44 H new ATOM 0 HG11 VAL A 4 3.775 -0.540 6.043 1.00 2.36 H new ATOM 0 HG12 VAL A 4 3.854 -2.254 6.516 1.00 2.36 H new ATOM 0 HG13 VAL A 4 4.352 -1.759 4.881 1.00 2.36 H new ATOM 0 HG21 VAL A 4 2.026 0.256 4.489 1.00 2.00 H new ATOM 0 HG22 VAL A 4 2.504 -0.917 3.239 1.00 2.00 H new ATOM 0 HG23 VAL A 4 0.823 -0.874 3.823 1.00 2.00 H new ATOM 56 N LYS A 5 3.063 -4.886 3.336 1.00 0.99 N ATOM 57 CA LYS A 5 3.930 -5.396 2.287 1.00 1.07 C ATOM 58 C LYS A 5 3.380 -4.970 0.925 1.00 1.04 C ATOM 59 O LYS A 5 2.374 -4.266 0.850 1.00 1.19 O ATOM 60 CB LYS A 5 4.113 -6.908 2.432 1.00 1.23 C ATOM 61 CG LYS A 5 5.527 -7.245 2.911 1.00 1.80 C ATOM 62 CD LYS A 5 6.536 -7.129 1.767 1.00 2.63 C ATOM 63 CE LYS A 5 6.415 -8.314 0.806 1.00 2.45 C ATOM 64 NZ LYS A 5 7.087 -8.010 -0.476 1.00 3.39 N ATOM 0 H LYS A 5 2.559 -5.602 3.859 1.00 0.99 H new ATOM 0 HA LYS A 5 4.928 -4.968 2.375 1.00 1.07 H new ATOM 0 HB2 LYS A 5 3.382 -7.300 3.139 1.00 1.23 H new ATOM 0 HB3 LYS A 5 3.924 -7.394 1.475 1.00 1.23 H new ATOM 0 HG2 LYS A 5 5.811 -6.572 3.720 1.00 1.80 H new ATOM 0 HG3 LYS A 5 5.546 -8.257 3.316 1.00 1.80 H new ATOM 0 HD2 LYS A 5 6.371 -6.198 1.225 1.00 2.63 H new ATOM 0 HD3 LYS A 5 7.547 -7.087 2.172 1.00 2.63 H new ATOM 0 HE2 LYS A 5 6.860 -9.202 1.256 1.00 2.45 H new ATOM 0 HE3 LYS A 5 5.364 -8.540 0.628 1.00 2.45 H new ATOM 0 HZ1 LYS A 5 6.996 -8.824 -1.117 1.00 3.39 H new ATOM 0 HZ2 LYS A 5 6.644 -7.175 -0.911 1.00 3.39 H new ATOM 0 HZ3 LYS A 5 8.094 -7.817 -0.303 1.00 3.39 H new ATOM 78 N ILE A 6 4.064 -5.415 -0.119 1.00 1.12 N ATOM 79 CA ILE A 6 3.656 -5.089 -1.475 1.00 1.17 C ATOM 80 C ILE A 6 2.574 -6.069 -1.928 1.00 0.99 C ATOM 81 O ILE A 6 2.836 -7.262 -2.079 1.00 1.39 O ATOM 82 CB ILE A 6 4.873 -5.043 -2.403 1.00 1.50 C ATOM 83 CG1 ILE A 6 5.820 -3.907 -2.011 1.00 1.84 C ATOM 84 CG2 ILE A 6 4.440 -4.949 -3.869 1.00 1.92 C ATOM 85 CD1 ILE A 6 6.878 -4.394 -1.018 1.00 1.80 C ATOM 0 H ILE A 6 4.898 -5.999 -0.053 1.00 1.12 H new ATOM 0 HA ILE A 6 3.217 -4.092 -1.512 1.00 1.17 H new ATOM 0 HB ILE A 6 5.426 -5.976 -2.289 1.00 1.50 H new ATOM 0 HG12 ILE A 6 6.307 -3.511 -2.902 1.00 1.84 H new ATOM 0 HG13 ILE A 6 5.250 -3.090 -1.569 1.00 1.84 H new ATOM 0 HG21 ILE A 6 5.323 -4.918 -4.508 1.00 1.92 H new ATOM 0 HG22 ILE A 6 3.836 -5.819 -4.127 1.00 1.92 H new ATOM 0 HG23 ILE A 6 3.852 -4.043 -4.017 1.00 1.92 H new ATOM 0 HD11 ILE A 6 7.538 -3.568 -0.755 1.00 1.80 H new ATOM 0 HD12 ILE A 6 6.388 -4.767 -0.118 1.00 1.80 H new ATOM 0 HD13 ILE A 6 7.462 -5.195 -1.472 1.00 1.80 H new ATOM 97 N TYR A 7 1.380 -5.532 -2.131 1.00 0.85 N ATOM 98 CA TYR A 7 0.256 -6.346 -2.563 1.00 0.66 C ATOM 99 C TYR A 7 -0.750 -5.512 -3.359 1.00 0.57 C ATOM 100 O TYR A 7 -0.779 -4.288 -3.241 1.00 0.61 O ATOM 101 CB TYR A 7 -0.415 -6.850 -1.285 1.00 0.68 C ATOM 102 CG TYR A 7 0.478 -7.744 -0.423 1.00 1.04 C ATOM 103 CD1 TYR A 7 1.143 -8.810 -0.993 1.00 1.83 C ATOM 104 CD2 TYR A 7 0.620 -7.483 0.926 1.00 2.40 C ATOM 105 CE1 TYR A 7 1.984 -9.652 -0.181 1.00 2.02 C ATOM 106 CE2 TYR A 7 1.461 -8.325 1.736 1.00 2.72 C ATOM 107 CZ TYR A 7 2.103 -9.367 1.143 1.00 1.85 C ATOM 108 OH TYR A 7 2.897 -10.162 1.909 1.00 2.26 O ATOM 0 H TYR A 7 1.166 -4.543 -2.004 1.00 0.85 H new ATOM 0 HA TYR A 7 0.595 -7.159 -3.205 1.00 0.66 H new ATOM 0 HB2 TYR A 7 -0.734 -5.993 -0.692 1.00 0.68 H new ATOM 0 HB3 TYR A 7 -1.315 -7.404 -1.554 1.00 0.68 H new ATOM 0 HD1 TYR A 7 1.033 -9.013 -2.048 1.00 1.83 H new ATOM 0 HD2 TYR A 7 0.101 -6.648 1.373 1.00 2.40 H new ATOM 0 HE1 TYR A 7 2.508 -10.491 -0.614 1.00 2.02 H new ATOM 0 HE2 TYR A 7 1.580 -8.133 2.792 1.00 2.72 H new ATOM 0 HH TYR A 7 3.274 -9.636 2.645 1.00 2.26 H new ATOM 118 N ASP A 8 -1.551 -6.208 -4.153 1.00 0.50 N ATOM 119 CA ASP A 8 -2.556 -5.548 -4.967 1.00 0.45 C ATOM 120 C ASP A 8 -3.836 -5.372 -4.148 1.00 0.46 C ATOM 121 O ASP A 8 -4.935 -5.589 -4.655 1.00 0.56 O ATOM 122 CB ASP A 8 -2.897 -6.381 -6.205 1.00 0.49 C ATOM 123 CG ASP A 8 -3.689 -7.659 -5.924 1.00 0.76 C ATOM 124 OD1 ASP A 8 -3.070 -8.604 -5.389 1.00 1.57 O ATOM 125 OD2 ASP A 8 -4.895 -7.663 -6.252 1.00 2.05 O ATOM 0 H ASP A 8 -1.524 -7.223 -4.249 1.00 0.50 H new ATOM 0 HA ASP A 8 -2.155 -4.584 -5.280 1.00 0.45 H new ATOM 0 HB2 ASP A 8 -3.469 -5.761 -6.896 1.00 0.49 H new ATOM 0 HB3 ASP A 8 -1.970 -6.650 -6.711 1.00 0.49 H new ATOM 130 N THR A 9 -3.650 -4.981 -2.896 1.00 0.52 N ATOM 131 CA THR A 9 -4.776 -4.773 -2.002 1.00 0.57 C ATOM 132 C THR A 9 -5.317 -3.348 -2.146 1.00 0.46 C ATOM 133 O THR A 9 -4.897 -2.446 -1.423 1.00 0.52 O ATOM 134 CB THR A 9 -4.320 -5.110 -0.581 1.00 0.76 C ATOM 135 OG1 THR A 9 -5.482 -4.893 0.217 1.00 0.79 O ATOM 136 CG2 THR A 9 -3.302 -4.104 -0.039 1.00 0.89 C ATOM 0 H THR A 9 -2.736 -4.803 -2.480 1.00 0.52 H new ATOM 0 HA THR A 9 -5.609 -5.429 -2.256 1.00 0.57 H new ATOM 0 HB THR A 9 -3.886 -6.110 -0.566 1.00 0.76 H new ATOM 0 HG1 THR A 9 -5.875 -4.023 -0.007 1.00 0.79 H new ATOM 0 HG21 THR A 9 -3.011 -4.389 0.972 1.00 0.89 H new ATOM 0 HG22 THR A 9 -2.421 -4.096 -0.681 1.00 0.89 H new ATOM 0 HG23 THR A 9 -3.747 -3.109 -0.021 1.00 0.89 H new ATOM 144 N CYS A 10 -6.239 -3.192 -3.084 1.00 0.41 N ATOM 145 CA CYS A 10 -6.841 -1.892 -3.332 1.00 0.40 C ATOM 146 C CYS A 10 -8.234 -2.113 -3.923 1.00 0.50 C ATOM 147 O CYS A 10 -8.384 -2.816 -4.921 1.00 0.66 O ATOM 148 CB CYS A 10 -5.965 -1.027 -4.241 1.00 0.40 C ATOM 149 SG CYS A 10 -6.090 0.773 -3.940 1.00 0.37 S ATOM 0 H CYS A 10 -6.584 -3.943 -3.681 1.00 0.41 H new ATOM 0 HA CYS A 10 -6.929 -1.344 -2.394 1.00 0.40 H new ATOM 0 HB2 CYS A 10 -4.926 -1.331 -4.116 1.00 0.40 H new ATOM 0 HB3 CYS A 10 -6.233 -1.227 -5.278 1.00 0.40 H new ATOM 0 HG CYS A 10 -5.307 1.406 -4.762 1.00 0.37 H new ATOM 154 N ILE A 11 -9.218 -1.501 -3.281 1.00 0.66 N ATOM 155 CA ILE A 11 -10.594 -1.621 -3.731 1.00 0.84 C ATOM 156 C ILE A 11 -11.054 -0.285 -4.317 1.00 0.96 C ATOM 157 O ILE A 11 -12.074 -0.222 -5.001 1.00 1.24 O ATOM 158 CB ILE A 11 -11.486 -2.135 -2.599 1.00 0.99 C ATOM 159 CG1 ILE A 11 -11.915 -0.993 -1.677 1.00 1.10 C ATOM 160 CG2 ILE A 11 -10.797 -3.265 -1.829 1.00 0.94 C ATOM 161 CD1 ILE A 11 -10.732 -0.475 -0.856 1.00 1.92 C ATOM 0 H ILE A 11 -9.089 -0.920 -2.452 1.00 0.66 H new ATOM 0 HA ILE A 11 -10.670 -2.362 -4.527 1.00 0.84 H new ATOM 0 HB ILE A 11 -12.392 -2.550 -3.040 1.00 0.99 H new ATOM 0 HG12 ILE A 11 -12.334 -0.180 -2.270 1.00 1.10 H new ATOM 0 HG13 ILE A 11 -12.703 -1.338 -1.008 1.00 1.10 H new ATOM 0 HG21 ILE A 11 -11.452 -3.613 -1.030 1.00 0.94 H new ATOM 0 HG22 ILE A 11 -10.583 -4.090 -2.508 1.00 0.94 H new ATOM 0 HG23 ILE A 11 -9.865 -2.897 -1.400 1.00 0.94 H new ATOM 0 HD11 ILE A 11 -11.066 0.337 -0.209 1.00 1.92 H new ATOM 0 HD12 ILE A 11 -10.331 -1.284 -0.246 1.00 1.92 H new ATOM 0 HD13 ILE A 11 -9.956 -0.108 -1.528 1.00 1.92 H new ATOM 173 N GLY A 12 -10.279 0.750 -4.026 1.00 0.87 N ATOM 174 CA GLY A 12 -10.595 2.081 -4.515 1.00 1.05 C ATOM 175 C GLY A 12 -10.894 3.035 -3.357 1.00 1.17 C ATOM 176 O GLY A 12 -11.813 3.848 -3.438 1.00 1.58 O ATOM 0 H GLY A 12 -9.434 0.693 -3.458 1.00 0.87 H new ATOM 0 HA2 GLY A 12 -9.759 2.465 -5.100 1.00 1.05 H new ATOM 0 HA3 GLY A 12 -11.456 2.032 -5.182 1.00 1.05 H new ATOM 180 N CYS A 13 -10.099 2.903 -2.304 1.00 0.94 N ATOM 181 CA CYS A 13 -10.267 3.743 -1.130 1.00 1.05 C ATOM 182 C CYS A 13 -9.054 4.667 -1.023 1.00 1.09 C ATOM 183 O CYS A 13 -8.073 4.495 -1.745 1.00 1.26 O ATOM 184 CB CYS A 13 -10.465 2.910 0.138 1.00 1.00 C ATOM 185 SG CYS A 13 -9.074 2.980 1.326 1.00 0.86 S ATOM 0 H CYS A 13 -9.338 2.227 -2.240 1.00 0.94 H new ATOM 0 HA CYS A 13 -11.171 4.343 -1.235 1.00 1.05 H new ATOM 0 HB2 CYS A 13 -11.371 3.248 0.640 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -10.628 1.871 -0.148 1.00 1.00 H new ATOM 0 HG CYS A 13 -9.250 2.086 2.253 1.00 0.86 H new ATOM 190 N THR A 14 -9.159 5.628 -0.116 1.00 1.21 N ATOM 191 CA THR A 14 -8.081 6.579 0.094 1.00 1.33 C ATOM 192 C THR A 14 -7.489 6.412 1.495 1.00 1.20 C ATOM 193 O THR A 14 -7.438 7.367 2.269 1.00 1.66 O ATOM 194 CB THR A 14 -8.631 7.983 -0.169 1.00 1.79 C ATOM 195 OG1 THR A 14 -7.574 8.850 0.229 1.00 1.92 O ATOM 196 CG2 THR A 14 -9.785 8.345 0.769 1.00 3.02 C ATOM 0 H THR A 14 -9.974 5.768 0.481 1.00 1.21 H new ATOM 0 HA THR A 14 -7.257 6.402 -0.597 1.00 1.33 H new ATOM 0 HB THR A 14 -8.969 8.053 -1.203 1.00 1.79 H new ATOM 0 HG1 THR A 14 -7.434 8.772 1.196 1.00 1.92 H new ATOM 0 HG21 THR A 14 -10.138 9.351 0.540 1.00 3.02 H new ATOM 0 HG22 THR A 14 -10.600 7.634 0.634 1.00 3.02 H new ATOM 0 HG23 THR A 14 -9.439 8.308 1.802 1.00 3.02 H new ATOM 204 N GLN A 15 -7.056 5.193 1.778 1.00 0.95 N ATOM 205 CA GLN A 15 -6.469 4.888 3.072 1.00 0.95 C ATOM 206 C GLN A 15 -5.178 4.086 2.893 1.00 1.16 C ATOM 207 O GLN A 15 -5.086 3.241 2.004 1.00 2.41 O ATOM 208 CB GLN A 15 -7.461 4.139 3.962 1.00 0.94 C ATOM 209 CG GLN A 15 -7.185 2.635 3.946 1.00 0.97 C ATOM 210 CD GLN A 15 -8.240 1.874 4.752 1.00 0.99 C ATOM 211 OE1 GLN A 15 -9.267 2.407 5.136 1.00 1.05 O ATOM 212 NE2 GLN A 15 -7.931 0.601 4.984 1.00 1.02 N ATOM 0 H GLN A 15 -7.100 4.404 1.133 1.00 0.95 H new ATOM 0 HA GLN A 15 -6.225 5.827 3.569 1.00 0.95 H new ATOM 0 HB2 GLN A 15 -7.393 4.514 4.983 1.00 0.94 H new ATOM 0 HB3 GLN A 15 -8.478 4.329 3.619 1.00 0.94 H new ATOM 0 HG2 GLN A 15 -7.178 2.274 2.918 1.00 0.97 H new ATOM 0 HG3 GLN A 15 -6.196 2.439 4.359 1.00 0.97 H new ATOM 0 HE21 GLN A 15 -7.053 0.217 4.633 1.00 1.02 H new ATOM 0 HE22 GLN A 15 -8.572 0.009 5.512 1.00 1.02 H new ATOM 221 N CYS A 16 -4.213 4.379 3.753 1.00 0.90 N ATOM 222 CA CYS A 16 -2.933 3.696 3.702 1.00 0.79 C ATOM 223 C CYS A 16 -1.999 4.491 2.787 1.00 0.79 C ATOM 224 O CYS A 16 -0.800 4.587 3.047 1.00 1.02 O ATOM 225 CB CYS A 16 -3.083 2.245 3.240 1.00 0.73 C ATOM 226 SG CYS A 16 -2.704 1.957 1.473 1.00 0.64 S ATOM 0 H CYS A 16 -4.293 5.081 4.489 1.00 0.90 H new ATOM 0 HA CYS A 16 -2.505 3.648 4.703 1.00 0.79 H new ATOM 0 HB2 CYS A 16 -2.428 1.617 3.844 1.00 0.73 H new ATOM 0 HB3 CYS A 16 -4.105 1.921 3.435 1.00 0.73 H new ATOM 0 HG CYS A 16 -3.789 2.088 0.769 1.00 0.64 H new ATOM 231 N VAL A 17 -2.585 5.042 1.733 1.00 0.76 N ATOM 232 CA VAL A 17 -1.820 5.826 0.777 1.00 0.78 C ATOM 233 C VAL A 17 -1.847 7.298 1.195 1.00 0.82 C ATOM 234 O VAL A 17 -1.779 8.188 0.349 1.00 1.11 O ATOM 235 CB VAL A 17 -2.358 5.596 -0.637 1.00 0.81 C ATOM 236 CG1 VAL A 17 -1.362 6.089 -1.688 1.00 0.93 C ATOM 237 CG2 VAL A 17 -2.705 4.123 -0.859 1.00 1.12 C ATOM 0 H VAL A 17 -3.579 4.961 1.520 1.00 0.76 H new ATOM 0 HA VAL A 17 -0.777 5.509 0.769 1.00 0.78 H new ATOM 0 HB VAL A 17 -3.275 6.176 -0.745 1.00 0.81 H new ATOM 0 HG11 VAL A 17 -1.768 5.914 -2.684 1.00 0.93 H new ATOM 0 HG12 VAL A 17 -1.186 7.156 -1.550 1.00 0.93 H new ATOM 0 HG13 VAL A 17 -0.421 5.549 -1.580 1.00 0.93 H new ATOM 0 HG21 VAL A 17 -3.085 3.987 -1.872 1.00 1.12 H new ATOM 0 HG22 VAL A 17 -1.811 3.514 -0.722 1.00 1.12 H new ATOM 0 HG23 VAL A 17 -3.466 3.816 -0.142 1.00 1.12 H new ATOM 247 N ARG A 18 -1.946 7.508 2.500 1.00 0.70 N ATOM 248 CA ARG A 18 -1.983 8.855 3.040 1.00 0.71 C ATOM 249 C ARG A 18 -0.968 9.001 4.176 1.00 0.54 C ATOM 250 O ARG A 18 -0.140 9.910 4.162 1.00 0.53 O ATOM 251 CB ARG A 18 -3.379 9.202 3.565 1.00 0.96 C ATOM 252 CG ARG A 18 -4.109 10.139 2.603 1.00 1.24 C ATOM 253 CD ARG A 18 -4.633 9.375 1.385 1.00 1.59 C ATOM 254 NE ARG A 18 -4.239 10.073 0.141 1.00 1.80 N ATOM 255 CZ ARG A 18 -4.322 9.532 -1.082 1.00 2.64 C ATOM 256 NH1 ARG A 18 -4.784 8.284 -1.233 1.00 3.75 N ATOM 257 NH2 ARG A 18 -3.941 10.239 -2.155 1.00 2.82 N ATOM 0 H ARG A 18 -2.002 6.767 3.199 1.00 0.70 H new ATOM 0 HA ARG A 18 -1.730 9.542 2.232 1.00 0.71 H new ATOM 0 HB2 ARG A 18 -3.959 8.289 3.698 1.00 0.96 H new ATOM 0 HB3 ARG A 18 -3.296 9.673 4.544 1.00 0.96 H new ATOM 0 HG2 ARG A 18 -4.939 10.621 3.119 1.00 1.24 H new ATOM 0 HG3 ARG A 18 -3.434 10.930 2.278 1.00 1.24 H new ATOM 0 HD2 ARG A 18 -4.236 8.360 1.384 1.00 1.59 H new ATOM 0 HD3 ARG A 18 -5.719 9.292 1.437 1.00 1.59 H new ATOM 0 HE ARG A 18 -3.882 11.025 0.219 1.00 1.80 H new ATOM 0 HH11 ARG A 18 -5.073 7.745 -0.417 1.00 3.75 H new ATOM 0 HH12 ARG A 18 -4.847 7.873 -2.164 1.00 3.75 H new ATOM 0 HH21 ARG A 18 -3.588 11.189 -2.041 1.00 2.82 H new ATOM 0 HH22 ARG A 18 -4.004 9.827 -3.086 1.00 2.82 H new ATOM 271 N ALA A 19 -1.066 8.089 5.134 1.00 0.64 N ATOM 272 CA ALA A 19 -0.167 8.104 6.275 1.00 0.76 C ATOM 273 C ALA A 19 1.163 7.459 5.878 1.00 0.83 C ATOM 274 O ALA A 19 1.323 6.244 5.983 1.00 1.87 O ATOM 275 CB ALA A 19 -0.830 7.393 7.456 1.00 0.91 C ATOM 0 H ALA A 19 -1.754 7.336 5.143 1.00 0.64 H new ATOM 0 HA ALA A 19 0.042 9.127 6.586 1.00 0.76 H new ATOM 0 HB1 ALA A 19 -0.156 7.404 8.312 1.00 0.91 H new ATOM 0 HB2 ALA A 19 -1.756 7.906 7.716 1.00 0.91 H new ATOM 0 HB3 ALA A 19 -1.052 6.362 7.182 1.00 0.91 H new ATOM 281 N CYS A 20 2.083 8.302 5.431 1.00 0.92 N ATOM 282 CA CYS A 20 3.393 7.829 5.020 1.00 0.78 C ATOM 283 C CYS A 20 4.210 9.032 4.544 1.00 1.00 C ATOM 284 O CYS A 20 4.098 9.446 3.390 1.00 1.20 O ATOM 285 CB CYS A 20 3.292 6.747 3.944 1.00 0.60 C ATOM 286 SG CYS A 20 4.881 5.954 3.500 1.00 0.68 S ATOM 0 H CYS A 20 1.946 9.309 5.345 1.00 0.92 H new ATOM 0 HA CYS A 20 3.895 7.361 5.867 1.00 0.78 H new ATOM 0 HB2 CYS A 20 2.601 5.977 4.287 1.00 0.60 H new ATOM 0 HB3 CYS A 20 2.858 7.187 3.046 1.00 0.60 H new ATOM 0 HG CYS A 20 5.754 6.869 3.201 1.00 0.68 H new ATOM 291 N PRO A 21 5.033 9.575 5.479 1.00 1.07 N ATOM 292 CA PRO A 21 5.869 10.723 5.167 1.00 1.35 C ATOM 293 C PRO A 21 7.064 10.313 4.304 1.00 1.38 C ATOM 294 O PRO A 21 7.448 11.036 3.387 1.00 1.77 O ATOM 295 CB PRO A 21 6.278 11.290 6.517 1.00 1.46 C ATOM 296 CG PRO A 21 6.045 10.177 7.525 1.00 1.26 C ATOM 297 CD PRO A 21 5.192 9.112 6.855 1.00 1.01 C ATOM 0 HA PRO A 21 5.347 11.475 4.575 1.00 1.35 H new ATOM 0 HB2 PRO A 21 7.323 11.598 6.510 1.00 1.46 H new ATOM 0 HB3 PRO A 21 5.687 12.172 6.765 1.00 1.46 H new ATOM 0 HG2 PRO A 21 6.995 9.755 7.853 1.00 1.26 H new ATOM 0 HG3 PRO A 21 5.545 10.564 8.412 1.00 1.26 H new ATOM 0 HD2 PRO A 21 5.677 8.136 6.891 1.00 1.01 H new ATOM 0 HD3 PRO A 21 4.227 9.007 7.351 1.00 1.01 H new ATOM 305 N LEU A 22 7.616 9.153 4.628 1.00 1.16 N ATOM 306 CA LEU A 22 8.759 8.639 3.894 1.00 1.31 C ATOM 307 C LEU A 22 8.434 8.619 2.400 1.00 1.35 C ATOM 308 O LEU A 22 8.479 9.655 1.737 1.00 1.46 O ATOM 309 CB LEU A 22 9.183 7.277 4.448 1.00 1.30 C ATOM 310 CG LEU A 22 9.962 7.302 5.765 1.00 1.25 C ATOM 311 CD1 LEU A 22 11.251 8.111 5.624 1.00 2.64 C ATOM 312 CD2 LEU A 22 9.085 7.813 6.911 1.00 2.35 C ATOM 0 H LEU A 22 7.293 8.555 5.389 1.00 1.16 H new ATOM 0 HA LEU A 22 9.620 9.294 4.025 1.00 1.31 H new ATOM 0 HB2 LEU A 22 8.289 6.670 4.589 1.00 1.30 H new ATOM 0 HB3 LEU A 22 9.793 6.775 3.697 1.00 1.30 H new ATOM 0 HG LEU A 22 10.250 6.280 6.012 1.00 1.25 H new ATOM 0 HD11 LEU A 22 11.785 8.113 6.574 1.00 2.64 H new ATOM 0 HD12 LEU A 22 11.880 7.662 4.855 1.00 2.64 H new ATOM 0 HD13 LEU A 22 11.008 9.136 5.342 1.00 2.64 H new ATOM 0 HD21 LEU A 22 9.662 7.821 7.835 1.00 2.35 H new ATOM 0 HD22 LEU A 22 8.746 8.824 6.686 1.00 2.35 H new ATOM 0 HD23 LEU A 22 8.222 7.158 7.028 1.00 2.35 H new ATOM 324 N ASP A 23 8.111 7.430 1.911 1.00 2.00 N ATOM 325 CA ASP A 23 7.777 7.263 0.507 1.00 2.13 C ATOM 326 C ASP A 23 7.502 5.784 0.225 1.00 1.85 C ATOM 327 O ASP A 23 7.885 5.267 -0.823 1.00 2.35 O ATOM 328 CB ASP A 23 8.933 7.708 -0.391 1.00 3.01 C ATOM 329 CG ASP A 23 10.233 6.922 -0.210 1.00 5.27 C ATOM 330 OD1 ASP A 23 10.181 5.897 0.503 1.00 6.40 O ATOM 331 OD2 ASP A 23 11.249 7.363 -0.789 1.00 6.24 O ATOM 0 H ASP A 23 8.074 6.573 2.463 1.00 2.00 H new ATOM 0 HA ASP A 23 6.899 7.873 0.294 1.00 2.13 H new ATOM 0 HB2 ASP A 23 8.618 7.625 -1.431 1.00 3.01 H new ATOM 0 HB3 ASP A 23 9.135 8.762 -0.202 1.00 3.01 H new ATOM 336 N VAL A 24 6.842 5.146 1.180 1.00 1.40 N ATOM 337 CA VAL A 24 6.511 3.737 1.048 1.00 1.52 C ATOM 338 C VAL A 24 4.993 3.582 0.944 1.00 1.72 C ATOM 339 O VAL A 24 4.340 3.176 1.905 1.00 3.73 O ATOM 340 CB VAL A 24 7.116 2.947 2.209 1.00 1.51 C ATOM 341 CG1 VAL A 24 6.300 1.684 2.497 1.00 2.13 C ATOM 342 CG2 VAL A 24 8.581 2.602 1.935 1.00 2.17 C ATOM 0 H VAL A 24 6.527 5.579 2.049 1.00 1.40 H new ATOM 0 HA VAL A 24 6.942 3.327 0.135 1.00 1.52 H new ATOM 0 HB VAL A 24 7.082 3.579 3.097 1.00 1.51 H new ATOM 0 HG11 VAL A 24 6.752 1.140 3.327 1.00 2.13 H new ATOM 0 HG12 VAL A 24 5.279 1.962 2.758 1.00 2.13 H new ATOM 0 HG13 VAL A 24 6.288 1.049 1.611 1.00 2.13 H new ATOM 0 HG21 VAL A 24 8.986 2.040 2.777 1.00 2.17 H new ATOM 0 HG22 VAL A 24 8.650 1.999 1.030 1.00 2.17 H new ATOM 0 HG23 VAL A 24 9.153 3.521 1.803 1.00 2.17 H new ATOM 352 N LEU A 25 4.475 3.911 -0.231 1.00 0.81 N ATOM 353 CA LEU A 25 3.045 3.812 -0.472 1.00 0.66 C ATOM 354 C LEU A 25 2.674 4.684 -1.674 1.00 0.67 C ATOM 355 O LEU A 25 1.977 5.686 -1.528 1.00 0.82 O ATOM 356 CB LEU A 25 2.263 4.152 0.798 1.00 0.95 C ATOM 357 CG LEU A 25 1.798 2.961 1.638 1.00 0.73 C ATOM 358 CD1 LEU A 25 1.901 3.271 3.133 1.00 0.96 C ATOM 359 CD2 LEU A 25 0.386 2.527 1.239 1.00 1.34 C ATOM 0 H LEU A 25 5.020 4.246 -1.026 1.00 0.81 H new ATOM 0 HA LEU A 25 2.771 2.787 -0.723 1.00 0.66 H new ATOM 0 HB2 LEU A 25 2.885 4.792 1.424 1.00 0.95 H new ATOM 0 HB3 LEU A 25 1.387 4.737 0.516 1.00 0.95 H new ATOM 0 HG LEU A 25 2.462 2.121 1.437 1.00 0.73 H new ATOM 0 HD11 LEU A 25 1.564 2.408 3.708 1.00 0.96 H new ATOM 0 HD12 LEU A 25 2.937 3.495 3.388 1.00 0.96 H new ATOM 0 HD13 LEU A 25 1.275 4.131 3.370 1.00 0.96 H new ATOM 0 HD21 LEU A 25 0.079 1.679 1.851 1.00 1.34 H new ATOM 0 HD22 LEU A 25 -0.306 3.355 1.393 1.00 1.34 H new ATOM 0 HD23 LEU A 25 0.378 2.238 0.188 1.00 1.34 H new ATOM 371 N GLU A 26 3.158 4.269 -2.836 1.00 0.60 N ATOM 372 CA GLU A 26 2.886 4.999 -4.063 1.00 0.66 C ATOM 373 C GLU A 26 2.145 4.105 -5.059 1.00 0.55 C ATOM 374 O GLU A 26 1.682 3.022 -4.701 1.00 0.47 O ATOM 375 CB GLU A 26 4.178 5.545 -4.674 1.00 0.85 C ATOM 376 CG GLU A 26 4.995 6.314 -3.632 1.00 0.88 C ATOM 377 CD GLU A 26 5.250 7.752 -4.088 1.00 1.30 C ATOM 378 OE1 GLU A 26 4.265 8.399 -4.502 1.00 2.35 O ATOM 379 OE2 GLU A 26 6.426 8.171 -4.012 1.00 1.77 O ATOM 0 H GLU A 26 3.736 3.437 -2.954 1.00 0.60 H new ATOM 0 HA GLU A 26 2.248 5.850 -3.823 1.00 0.66 H new ATOM 0 HB2 GLU A 26 4.772 4.723 -5.073 1.00 0.85 H new ATOM 0 HB3 GLU A 26 3.940 6.201 -5.511 1.00 0.85 H new ATOM 0 HG2 GLU A 26 4.464 6.319 -2.680 1.00 0.88 H new ATOM 0 HG3 GLU A 26 5.946 5.808 -3.464 1.00 0.88 H new ATOM 386 N MET A 27 2.054 4.591 -6.288 1.00 0.63 N ATOM 387 CA MET A 27 1.376 3.849 -7.338 1.00 0.56 C ATOM 388 C MET A 27 2.332 2.870 -8.022 1.00 0.54 C ATOM 389 O MET A 27 3.492 3.198 -8.267 1.00 0.62 O ATOM 390 CB MET A 27 0.819 4.827 -8.374 1.00 0.65 C ATOM 391 CG MET A 27 -0.185 5.790 -7.736 1.00 2.80 C ATOM 392 SD MET A 27 0.682 7.099 -6.887 1.00 4.47 S ATOM 393 CE MET A 27 -0.677 7.848 -6.004 1.00 6.30 C ATOM 0 H MET A 27 2.438 5.489 -6.581 1.00 0.63 H new ATOM 0 HA MET A 27 0.563 3.279 -6.889 1.00 0.56 H new ATOM 0 HB2 MET A 27 1.636 5.392 -8.822 1.00 0.65 H new ATOM 0 HB3 MET A 27 0.336 4.273 -9.179 1.00 0.65 H new ATOM 0 HG2 MET A 27 -0.836 6.211 -8.503 1.00 2.80 H new ATOM 0 HG3 MET A 27 -0.824 5.252 -7.036 1.00 2.80 H new ATOM 0 HE1 MET A 27 -0.310 8.690 -5.417 1.00 6.30 H new ATOM 0 HE2 MET A 27 -1.424 8.200 -6.716 1.00 6.30 H new ATOM 0 HE3 MET A 27 -1.129 7.112 -5.339 1.00 6.30 H new ATOM 403 N VAL A 28 1.810 1.687 -8.312 1.00 0.51 N ATOM 404 CA VAL A 28 2.602 0.658 -8.962 1.00 0.55 C ATOM 405 C VAL A 28 1.800 0.058 -10.118 1.00 0.51 C ATOM 406 O VAL A 28 0.607 0.326 -10.257 1.00 0.43 O ATOM 407 CB VAL A 28 3.046 -0.387 -7.936 1.00 0.57 C ATOM 408 CG1 VAL A 28 3.386 0.269 -6.597 1.00 0.62 C ATOM 409 CG2 VAL A 28 1.981 -1.471 -7.762 1.00 0.51 C ATOM 0 H VAL A 28 0.847 1.419 -8.108 1.00 0.51 H new ATOM 0 HA VAL A 28 3.511 1.085 -9.385 1.00 0.55 H new ATOM 0 HB VAL A 28 3.950 -0.864 -8.313 1.00 0.57 H new ATOM 0 HG11 VAL A 28 3.698 -0.496 -5.886 1.00 0.62 H new ATOM 0 HG12 VAL A 28 4.195 0.986 -6.738 1.00 0.62 H new ATOM 0 HG13 VAL A 28 2.507 0.785 -6.211 1.00 0.62 H new ATOM 0 HG21 VAL A 28 2.321 -2.201 -7.028 1.00 0.51 H new ATOM 0 HG22 VAL A 28 1.052 -1.016 -7.418 1.00 0.51 H new ATOM 0 HG23 VAL A 28 1.810 -1.969 -8.716 1.00 0.51 H new ATOM 419 N PRO A 29 2.505 -0.764 -10.942 1.00 0.59 N ATOM 420 CA PRO A 29 1.871 -1.404 -12.082 1.00 0.58 C ATOM 421 C PRO A 29 0.977 -2.563 -11.633 1.00 0.51 C ATOM 422 O PRO A 29 1.465 -3.553 -11.090 1.00 0.57 O ATOM 423 CB PRO A 29 3.020 -1.850 -12.971 1.00 0.72 C ATOM 424 CG PRO A 29 4.254 -1.860 -12.084 1.00 0.80 C ATOM 425 CD PRO A 29 3.918 -1.104 -10.809 1.00 0.72 C ATOM 0 HA PRO A 29 1.203 -0.734 -12.623 1.00 0.58 H new ATOM 0 HB2 PRO A 29 2.830 -2.839 -13.387 1.00 0.72 H new ATOM 0 HB3 PRO A 29 3.150 -1.170 -13.813 1.00 0.72 H new ATOM 0 HG2 PRO A 29 4.550 -2.883 -11.854 1.00 0.80 H new ATOM 0 HG3 PRO A 29 5.095 -1.392 -12.595 1.00 0.80 H new ATOM 0 HD2 PRO A 29 4.096 -1.718 -9.926 1.00 0.72 H new ATOM 0 HD3 PRO A 29 4.533 -0.210 -10.705 1.00 0.72 H new ATOM 433 N TRP A 30 -0.315 -2.400 -11.876 1.00 0.44 N ATOM 434 CA TRP A 30 -1.281 -3.420 -11.504 1.00 0.43 C ATOM 435 C TRP A 30 -2.047 -3.826 -12.764 1.00 0.61 C ATOM 436 O TRP A 30 -1.456 -4.320 -13.723 1.00 1.53 O ATOM 437 CB TRP A 30 -2.194 -2.926 -10.381 1.00 0.40 C ATOM 438 CG TRP A 30 -3.219 -3.960 -9.913 1.00 0.40 C ATOM 439 CD1 TRP A 30 -4.548 -3.817 -9.810 1.00 0.48 C ATOM 440 CD2 TRP A 30 -2.945 -5.311 -9.485 1.00 0.46 C ATOM 441 NE1 TRP A 30 -5.147 -4.972 -9.350 1.00 0.54 N ATOM 442 CE2 TRP A 30 -4.141 -5.909 -9.146 1.00 0.54 C ATOM 443 CE3 TRP A 30 -1.725 -6.004 -9.389 1.00 0.56 C ATOM 444 CZ2 TRP A 30 -4.236 -7.228 -8.688 1.00 0.67 C ATOM 445 CZ3 TRP A 30 -1.838 -7.322 -8.928 1.00 0.71 C ATOM 446 CH2 TRP A 30 -3.034 -7.938 -8.582 1.00 0.76 C ATOM 0 H TRP A 30 -0.716 -1.577 -12.326 1.00 0.44 H new ATOM 0 HA TRP A 30 -0.779 -4.301 -11.103 1.00 0.43 H new ATOM 0 HB2 TRP A 30 -1.579 -2.628 -9.531 1.00 0.40 H new ATOM 0 HB3 TRP A 30 -2.721 -2.035 -10.721 1.00 0.40 H new ATOM 0 HD1 TRP A 30 -5.083 -2.912 -10.056 1.00 0.48 H new ATOM 0 HE1 TRP A 30 -6.144 -5.112 -9.189 1.00 0.54 H new ATOM 0 HE3 TRP A 30 -0.777 -5.556 -9.650 1.00 0.56 H new ATOM 0 HZ2 TRP A 30 -5.185 -7.674 -8.430 1.00 0.67 H new ATOM 0 HZ3 TRP A 30 -0.931 -7.900 -8.835 1.00 0.71 H new ATOM 0 HH2 TRP A 30 -3.037 -8.960 -8.233 1.00 0.76 H new ATOM 457 N ASP A 31 -3.353 -3.602 -12.722 1.00 0.86 N ATOM 458 CA ASP A 31 -4.207 -3.940 -13.847 1.00 0.84 C ATOM 459 C ASP A 31 -5.672 -3.840 -13.419 1.00 1.09 C ATOM 460 O ASP A 31 -6.471 -3.173 -14.075 1.00 2.52 O ATOM 461 CB ASP A 31 -3.950 -5.370 -14.325 1.00 0.70 C ATOM 462 CG ASP A 31 -3.835 -5.536 -15.841 1.00 0.87 C ATOM 463 OD1 ASP A 31 -2.697 -5.406 -16.341 1.00 2.24 O ATOM 464 OD2 ASP A 31 -4.888 -5.788 -16.467 1.00 1.35 O ATOM 0 H ASP A 31 -3.840 -3.190 -11.926 1.00 0.86 H new ATOM 0 HA ASP A 31 -3.987 -3.245 -14.657 1.00 0.84 H new ATOM 0 HB2 ASP A 31 -3.030 -5.731 -13.865 1.00 0.70 H new ATOM 0 HB3 ASP A 31 -4.758 -6.008 -13.965 1.00 0.70 H new ATOM 469 N GLY A 32 -5.981 -4.512 -12.320 1.00 0.79 N ATOM 470 CA GLY A 32 -7.337 -4.508 -11.795 1.00 0.79 C ATOM 471 C GLY A 32 -7.804 -3.082 -11.497 1.00 0.79 C ATOM 472 O GLY A 32 -8.990 -2.848 -11.271 1.00 0.82 O ATOM 0 H GLY A 32 -5.316 -5.063 -11.778 1.00 0.79 H new ATOM 0 HA2 GLY A 32 -8.011 -4.973 -12.515 1.00 0.79 H new ATOM 0 HA3 GLY A 32 -7.381 -5.107 -10.885 1.00 0.79 H new ATOM 476 N CYS A 33 -6.846 -2.166 -11.505 1.00 0.85 N ATOM 477 CA CYS A 33 -7.146 -0.770 -11.237 1.00 0.87 C ATOM 478 C CYS A 33 -7.662 -0.132 -12.529 1.00 0.85 C ATOM 479 O CYS A 33 -7.331 -0.587 -13.624 1.00 0.83 O ATOM 480 CB CYS A 33 -5.929 -0.027 -10.682 1.00 0.96 C ATOM 481 SG CYS A 33 -6.157 0.301 -8.896 1.00 1.32 S ATOM 0 H CYS A 33 -5.863 -2.363 -11.693 1.00 0.85 H new ATOM 0 HA CYS A 33 -7.915 -0.702 -10.467 1.00 0.87 H new ATOM 0 HB2 CYS A 33 -5.028 -0.620 -10.839 1.00 0.96 H new ATOM 0 HB3 CYS A 33 -5.790 0.912 -11.218 1.00 0.96 H new ATOM 0 HG CYS A 33 -5.123 0.941 -8.437 1.00 1.32 H new ATOM 487 N LYS A 34 -8.464 0.909 -12.359 1.00 0.91 N ATOM 488 CA LYS A 34 -9.029 1.612 -13.498 1.00 0.95 C ATOM 489 C LYS A 34 -7.894 2.141 -14.379 1.00 0.86 C ATOM 490 O LYS A 34 -8.082 2.356 -15.576 1.00 0.89 O ATOM 491 CB LYS A 34 -10.000 2.697 -13.029 1.00 1.08 C ATOM 492 CG LYS A 34 -11.424 2.399 -13.503 1.00 1.31 C ATOM 493 CD LYS A 34 -12.120 1.413 -12.563 1.00 3.44 C ATOM 494 CE LYS A 34 -12.269 0.040 -13.223 1.00 4.82 C ATOM 495 NZ LYS A 34 -13.696 -0.260 -13.476 1.00 5.90 N ATOM 0 H LYS A 34 -8.736 1.282 -11.450 1.00 0.91 H new ATOM 0 HA LYS A 34 -9.619 0.932 -14.112 1.00 0.95 H new ATOM 0 HB2 LYS A 34 -9.981 2.762 -11.941 1.00 1.08 H new ATOM 0 HB3 LYS A 34 -9.681 3.666 -13.412 1.00 1.08 H new ATOM 0 HG2 LYS A 34 -11.996 3.326 -13.552 1.00 1.31 H new ATOM 0 HG3 LYS A 34 -11.397 1.987 -14.512 1.00 1.31 H new ATOM 0 HD2 LYS A 34 -11.547 1.317 -11.641 1.00 3.44 H new ATOM 0 HD3 LYS A 34 -13.102 1.798 -12.289 1.00 3.44 H new ATOM 0 HE2 LYS A 34 -11.715 0.019 -14.161 1.00 4.82 H new ATOM 0 HE3 LYS A 34 -11.838 -0.728 -12.581 1.00 4.82 H new ATOM 0 HZ1 LYS A 34 -13.780 -1.195 -13.924 1.00 5.90 H new ATOM 0 HZ2 LYS A 34 -14.216 -0.260 -12.575 1.00 5.90 H new ATOM 0 HZ3 LYS A 34 -14.096 0.463 -14.107 1.00 5.90 H new ATOM 509 N ALA A 35 -6.743 2.336 -13.753 1.00 0.78 N ATOM 510 CA ALA A 35 -5.579 2.836 -14.465 1.00 0.74 C ATOM 511 C ALA A 35 -4.495 1.756 -14.482 1.00 0.69 C ATOM 512 O ALA A 35 -3.331 2.045 -14.751 1.00 0.78 O ATOM 513 CB ALA A 35 -5.099 4.133 -13.812 1.00 0.76 C ATOM 0 H ALA A 35 -6.591 2.157 -12.760 1.00 0.78 H new ATOM 0 HA ALA A 35 -5.832 3.067 -15.500 1.00 0.74 H new ATOM 0 HB1 ALA A 35 -4.226 4.508 -14.346 1.00 0.76 H new ATOM 0 HB2 ALA A 35 -5.895 4.876 -13.851 1.00 0.76 H new ATOM 0 HB3 ALA A 35 -4.833 3.940 -12.773 1.00 0.76 H new ATOM 519 N GLY A 36 -4.916 0.534 -14.191 1.00 0.63 N ATOM 520 CA GLY A 36 -3.997 -0.590 -14.169 1.00 0.64 C ATOM 521 C GLY A 36 -2.806 -0.307 -13.251 1.00 0.55 C ATOM 522 O GLY A 36 -1.682 -0.712 -13.542 1.00 0.52 O ATOM 0 H GLY A 36 -5.883 0.298 -13.968 1.00 0.63 H new ATOM 0 HA2 GLY A 36 -4.519 -1.484 -13.828 1.00 0.64 H new ATOM 0 HA3 GLY A 36 -3.642 -0.794 -15.179 1.00 0.64 H new ATOM 526 N GLN A 37 -3.094 0.389 -12.160 1.00 0.55 N ATOM 527 CA GLN A 37 -2.061 0.731 -11.196 1.00 0.51 C ATOM 528 C GLN A 37 -2.622 0.674 -9.774 1.00 0.51 C ATOM 529 O GLN A 37 -3.591 1.362 -9.457 1.00 0.59 O ATOM 530 CB GLN A 37 -1.467 2.108 -11.497 1.00 0.55 C ATOM 531 CG GLN A 37 -2.545 3.193 -11.452 1.00 0.55 C ATOM 532 CD GLN A 37 -2.333 4.129 -10.261 1.00 0.55 C ATOM 533 OE1 GLN A 37 -1.476 4.997 -10.266 1.00 0.62 O ATOM 534 NE2 GLN A 37 -3.158 3.906 -9.243 1.00 0.51 N ATOM 0 H GLN A 37 -4.027 0.725 -11.923 1.00 0.55 H new ATOM 0 HA GLN A 37 -1.258 -0.001 -11.277 1.00 0.51 H new ATOM 0 HB2 GLN A 37 -0.685 2.337 -10.773 1.00 0.55 H new ATOM 0 HB3 GLN A 37 -0.997 2.098 -12.480 1.00 0.55 H new ATOM 0 HG2 GLN A 37 -2.526 3.768 -12.378 1.00 0.55 H new ATOM 0 HG3 GLN A 37 -3.529 2.730 -11.384 1.00 0.55 H new ATOM 0 HE21 GLN A 37 -3.854 3.162 -9.304 1.00 0.51 H new ATOM 0 HE22 GLN A 37 -3.096 4.478 -8.401 1.00 0.51 H new ATOM 543 N ILE A 38 -1.988 -0.152 -8.955 1.00 0.46 N ATOM 544 CA ILE A 38 -2.412 -0.308 -7.574 1.00 0.49 C ATOM 545 C ILE A 38 -1.457 0.464 -6.661 1.00 0.47 C ATOM 546 O ILE A 38 -0.264 0.558 -6.943 1.00 0.54 O ATOM 547 CB ILE A 38 -2.539 -1.791 -7.217 1.00 0.50 C ATOM 548 CG1 ILE A 38 -3.625 -2.009 -6.161 1.00 0.62 C ATOM 549 CG2 ILE A 38 -1.191 -2.367 -6.778 1.00 0.51 C ATOM 550 CD1 ILE A 38 -4.719 -2.940 -6.686 1.00 0.57 C ATOM 0 H ILE A 38 -1.184 -0.720 -9.221 1.00 0.46 H new ATOM 0 HA ILE A 38 -3.405 0.118 -7.430 1.00 0.49 H new ATOM 0 HB ILE A 38 -2.845 -2.333 -8.112 1.00 0.50 H new ATOM 0 HG12 ILE A 38 -3.182 -2.434 -5.260 1.00 0.62 H new ATOM 0 HG13 ILE A 38 -4.062 -1.051 -5.880 1.00 0.62 H new ATOM 0 HG21 ILE A 38 -1.309 -3.422 -6.530 1.00 0.51 H new ATOM 0 HG22 ILE A 38 -0.470 -2.264 -7.589 1.00 0.51 H new ATOM 0 HG23 ILE A 38 -0.832 -1.827 -5.902 1.00 0.51 H new ATOM 0 HD11 ILE A 38 -5.479 -3.079 -5.917 1.00 0.57 H new ATOM 0 HD12 ILE A 38 -5.176 -2.500 -7.572 1.00 0.57 H new ATOM 0 HD13 ILE A 38 -4.283 -3.905 -6.943 1.00 0.57 H new ATOM 562 N ALA A 39 -2.019 0.999 -5.588 1.00 0.45 N ATOM 563 CA ALA A 39 -1.232 1.761 -4.633 1.00 0.46 C ATOM 564 C ALA A 39 -0.422 0.798 -3.762 1.00 0.46 C ATOM 565 O ALA A 39 -0.977 0.113 -2.906 1.00 0.50 O ATOM 566 CB ALA A 39 -2.158 2.655 -3.806 1.00 0.51 C ATOM 0 H ALA A 39 -3.010 0.920 -5.358 1.00 0.45 H new ATOM 0 HA ALA A 39 -0.526 2.411 -5.150 1.00 0.46 H new ATOM 0 HB1 ALA A 39 -1.568 3.226 -3.090 1.00 0.51 H new ATOM 0 HB2 ALA A 39 -2.689 3.340 -4.467 1.00 0.51 H new ATOM 0 HB3 ALA A 39 -2.878 2.036 -3.271 1.00 0.51 H new ATOM 572 N SER A 40 0.879 0.776 -4.014 1.00 0.51 N ATOM 573 CA SER A 40 1.772 -0.091 -3.264 1.00 0.57 C ATOM 574 C SER A 40 3.135 0.583 -3.093 1.00 0.59 C ATOM 575 O SER A 40 3.358 1.678 -3.605 1.00 0.67 O ATOM 576 CB SER A 40 1.932 -1.446 -3.956 1.00 0.71 C ATOM 577 OG SER A 40 0.675 -2.051 -4.243 1.00 1.30 O ATOM 0 H SER A 40 1.336 1.345 -4.727 1.00 0.51 H new ATOM 0 HA SER A 40 1.335 -0.265 -2.281 1.00 0.57 H new ATOM 0 HB2 SER A 40 2.492 -1.316 -4.882 1.00 0.71 H new ATOM 0 HB3 SER A 40 2.517 -2.111 -3.321 1.00 0.71 H new ATOM 0 HG SER A 40 0.551 -2.835 -3.669 1.00 1.30 H new ATOM 583 N SER A 41 4.009 -0.101 -2.370 1.00 0.63 N ATOM 584 CA SER A 41 5.345 0.417 -2.124 1.00 0.72 C ATOM 585 C SER A 41 6.387 -0.485 -2.787 1.00 0.72 C ATOM 586 O SER A 41 6.792 -1.496 -2.215 1.00 1.24 O ATOM 587 CB SER A 41 5.623 0.536 -0.625 1.00 1.18 C ATOM 588 OG SER A 41 5.397 -0.694 0.059 1.00 1.79 O ATOM 0 H SER A 41 3.819 -1.009 -1.946 1.00 0.63 H new ATOM 0 HA SER A 41 5.409 1.415 -2.558 1.00 0.72 H new ATOM 0 HB2 SER A 41 6.655 0.852 -0.472 1.00 1.18 H new ATOM 0 HB3 SER A 41 4.986 1.311 -0.198 1.00 1.18 H new ATOM 0 HG SER A 41 5.879 -1.415 -0.397 1.00 1.79 H new ATOM 594 N PRO A 42 6.803 -0.077 -4.016 1.00 0.73 N ATOM 595 CA PRO A 42 7.791 -0.838 -4.763 1.00 0.99 C ATOM 596 C PRO A 42 9.192 -0.635 -4.182 1.00 0.86 C ATOM 597 O PRO A 42 9.839 -1.594 -3.765 1.00 1.41 O ATOM 598 CB PRO A 42 7.665 -0.346 -6.196 1.00 1.45 C ATOM 599 CG PRO A 42 6.944 0.990 -6.116 1.00 1.63 C ATOM 600 CD PRO A 42 6.347 1.115 -4.724 1.00 1.21 C ATOM 0 HA PRO A 42 7.623 -1.914 -4.709 1.00 0.99 H new ATOM 0 HB2 PRO A 42 8.646 -0.233 -6.658 1.00 1.45 H new ATOM 0 HB3 PRO A 42 7.105 -1.056 -6.805 1.00 1.45 H new ATOM 0 HG2 PRO A 42 7.636 1.809 -6.309 1.00 1.63 H new ATOM 0 HG3 PRO A 42 6.162 1.048 -6.873 1.00 1.63 H new ATOM 0 HD2 PRO A 42 6.687 2.024 -4.228 1.00 1.21 H new ATOM 0 HD3 PRO A 42 5.259 1.160 -4.763 1.00 1.21 H new ATOM 608 N ARG A 43 9.620 0.620 -4.176 1.00 0.84 N ATOM 609 CA ARG A 43 10.932 0.960 -3.654 1.00 1.31 C ATOM 610 C ARG A 43 10.829 1.370 -2.183 1.00 1.41 C ATOM 611 O ARG A 43 10.810 2.558 -1.866 1.00 2.53 O ATOM 612 CB ARG A 43 11.563 2.103 -4.451 1.00 1.73 C ATOM 613 CG ARG A 43 11.519 1.812 -5.953 1.00 1.70 C ATOM 614 CD ARG A 43 12.577 0.777 -6.342 1.00 1.49 C ATOM 615 NE ARG A 43 11.956 -0.560 -6.466 1.00 1.84 N ATOM 616 CZ ARG A 43 11.364 -1.013 -7.580 1.00 2.47 C ATOM 617 NH1 ARG A 43 11.309 -0.238 -8.671 1.00 3.20 N ATOM 618 NH2 ARG A 43 10.827 -2.241 -7.601 1.00 3.08 N ATOM 0 H ARG A 43 9.081 1.413 -4.524 1.00 0.84 H new ATOM 0 HA ARG A 43 11.564 0.076 -3.745 1.00 1.31 H new ATOM 0 HB2 ARG A 43 11.034 3.033 -4.241 1.00 1.73 H new ATOM 0 HB3 ARG A 43 12.596 2.245 -4.134 1.00 1.73 H new ATOM 0 HG2 ARG A 43 10.529 1.447 -6.227 1.00 1.70 H new ATOM 0 HG3 ARG A 43 11.684 2.734 -6.511 1.00 1.70 H new ATOM 0 HD2 ARG A 43 13.044 1.059 -7.286 1.00 1.49 H new ATOM 0 HD3 ARG A 43 13.366 0.752 -5.591 1.00 1.49 H new ATOM 0 HE ARG A 43 11.980 -1.176 -5.653 1.00 1.84 H new ATOM 0 HH11 ARG A 43 11.718 0.696 -8.654 1.00 3.20 H new ATOM 0 HH12 ARG A 43 10.859 -0.582 -9.519 1.00 3.20 H new ATOM 0 HH21 ARG A 43 10.869 -2.830 -6.769 1.00 3.08 H new ATOM 0 HH22 ARG A 43 10.376 -2.586 -8.448 1.00 3.08 H new ATOM 632 N THR A 44 10.764 0.363 -1.324 1.00 0.69 N ATOM 633 CA THR A 44 10.662 0.604 0.105 1.00 0.65 C ATOM 634 C THR A 44 12.056 0.703 0.730 1.00 0.70 C ATOM 635 O THR A 44 12.243 0.362 1.896 1.00 0.83 O ATOM 636 CB THR A 44 9.802 -0.507 0.712 1.00 0.88 C ATOM 637 OG1 THR A 44 8.481 -0.201 0.274 1.00 1.22 O ATOM 638 CG2 THR A 44 9.720 -0.415 2.237 1.00 0.90 C ATOM 0 H THR A 44 10.780 -0.621 -1.590 1.00 0.69 H new ATOM 0 HA THR A 44 10.178 1.559 0.311 1.00 0.65 H new ATOM 0 HB THR A 44 10.208 -1.478 0.428 1.00 0.88 H new ATOM 0 HG1 THR A 44 8.256 -0.758 -0.500 1.00 1.22 H new ATOM 0 HG21 THR A 44 9.099 -1.226 2.618 1.00 0.90 H new ATOM 0 HG22 THR A 44 10.721 -0.496 2.661 1.00 0.90 H new ATOM 0 HG23 THR A 44 9.282 0.542 2.521 1.00 0.90 H new ATOM 646 N GLU A 45 12.998 1.173 -0.076 1.00 0.87 N ATOM 647 CA GLU A 45 14.368 1.321 0.382 1.00 1.17 C ATOM 648 C GLU A 45 14.450 2.388 1.476 1.00 1.14 C ATOM 649 O GLU A 45 15.410 2.422 2.244 1.00 1.28 O ATOM 650 CB GLU A 45 15.302 1.656 -0.781 1.00 1.54 C ATOM 651 CG GLU A 45 15.242 3.147 -1.121 1.00 1.85 C ATOM 652 CD GLU A 45 16.271 3.508 -2.194 1.00 2.28 C ATOM 653 OE1 GLU A 45 17.406 2.996 -2.087 1.00 3.47 O ATOM 654 OE2 GLU A 45 15.899 4.287 -3.098 1.00 2.17 O ATOM 0 H GLU A 45 12.838 1.456 -1.043 1.00 0.87 H new ATOM 0 HA GLU A 45 14.694 0.370 0.804 1.00 1.17 H new ATOM 0 HB2 GLU A 45 16.324 1.379 -0.523 1.00 1.54 H new ATOM 0 HB3 GLU A 45 15.024 1.068 -1.656 1.00 1.54 H new ATOM 0 HG2 GLU A 45 14.242 3.404 -1.471 1.00 1.85 H new ATOM 0 HG3 GLU A 45 15.427 3.736 -0.223 1.00 1.85 H new ATOM 661 N ASP A 46 13.428 3.232 1.513 1.00 1.04 N ATOM 662 CA ASP A 46 13.372 4.296 2.499 1.00 1.12 C ATOM 663 C ASP A 46 12.167 4.074 3.415 1.00 0.91 C ATOM 664 O ASP A 46 11.022 4.185 2.979 1.00 1.65 O ATOM 665 CB ASP A 46 13.210 5.662 1.828 1.00 1.50 C ATOM 666 CG ASP A 46 14.521 6.357 1.453 1.00 2.07 C ATOM 667 OD1 ASP A 46 15.415 6.389 2.325 1.00 2.84 O ATOM 668 OD2 ASP A 46 14.597 6.840 0.303 1.00 2.70 O ATOM 0 H ASP A 46 12.633 3.199 0.875 1.00 1.04 H new ATOM 0 HA ASP A 46 14.304 4.280 3.064 1.00 1.12 H new ATOM 0 HB2 ASP A 46 12.611 5.538 0.926 1.00 1.50 H new ATOM 0 HB3 ASP A 46 12.649 6.314 2.497 1.00 1.50 H new ATOM 673 N CYS A 47 12.465 3.764 4.669 1.00 1.17 N ATOM 674 CA CYS A 47 11.421 3.524 5.649 1.00 0.95 C ATOM 675 C CYS A 47 12.007 2.674 6.778 1.00 1.14 C ATOM 676 O CYS A 47 12.374 1.520 6.564 1.00 1.36 O ATOM 677 CB CYS A 47 10.192 2.866 5.019 1.00 0.83 C ATOM 678 SG CYS A 47 9.128 1.947 6.190 1.00 0.98 S ATOM 0 H CYS A 47 13.415 3.674 5.028 1.00 1.17 H new ATOM 0 HA CYS A 47 11.075 4.475 6.053 1.00 0.95 H new ATOM 0 HB2 CYS A 47 9.593 3.637 4.534 1.00 0.83 H new ATOM 0 HB3 CYS A 47 10.524 2.182 4.238 1.00 0.83 H new ATOM 0 HG CYS A 47 8.119 1.435 5.550 1.00 0.98 H new ATOM 683 N VAL A 48 12.077 3.279 7.956 1.00 1.41 N ATOM 684 CA VAL A 48 12.612 2.591 9.119 1.00 1.73 C ATOM 685 C VAL A 48 11.473 2.281 10.091 1.00 1.44 C ATOM 686 O VAL A 48 11.566 2.586 11.279 1.00 1.79 O ATOM 687 CB VAL A 48 13.728 3.424 9.751 1.00 2.22 C ATOM 688 CG1 VAL A 48 13.184 4.746 10.297 1.00 2.69 C ATOM 689 CG2 VAL A 48 14.449 2.635 10.845 1.00 3.14 C ATOM 0 H VAL A 48 11.772 4.237 8.129 1.00 1.41 H new ATOM 0 HA VAL A 48 13.059 1.640 8.829 1.00 1.73 H new ATOM 0 HB VAL A 48 14.454 3.657 8.972 1.00 2.22 H new ATOM 0 HG11 VAL A 48 13.998 5.319 10.741 1.00 2.69 H new ATOM 0 HG12 VAL A 48 12.738 5.319 9.484 1.00 2.69 H new ATOM 0 HG13 VAL A 48 12.428 4.543 11.055 1.00 2.69 H new ATOM 0 HG21 VAL A 48 15.238 3.250 11.278 1.00 3.14 H new ATOM 0 HG22 VAL A 48 13.737 2.358 11.623 1.00 3.14 H new ATOM 0 HG23 VAL A 48 14.887 1.734 10.415 1.00 3.14 H new ATOM 699 N GLY A 49 10.424 1.679 9.552 1.00 1.22 N ATOM 700 CA GLY A 49 9.267 1.325 10.357 1.00 1.33 C ATOM 701 C GLY A 49 8.854 2.486 11.264 1.00 1.07 C ATOM 702 O GLY A 49 8.988 2.403 12.484 1.00 1.28 O ATOM 0 H GLY A 49 10.351 1.427 8.566 1.00 1.22 H new ATOM 0 HA2 GLY A 49 8.436 1.054 9.706 1.00 1.33 H new ATOM 0 HA3 GLY A 49 9.496 0.449 10.963 1.00 1.33 H new ATOM 706 N CYS A 50 8.361 3.541 10.633 1.00 0.98 N ATOM 707 CA CYS A 50 7.927 4.718 11.367 1.00 0.96 C ATOM 708 C CYS A 50 6.448 4.547 11.717 1.00 1.19 C ATOM 709 O CYS A 50 5.633 4.234 10.851 1.00 1.88 O ATOM 710 CB CYS A 50 8.183 6.003 10.578 1.00 0.96 C ATOM 711 SG CYS A 50 6.732 6.643 9.664 1.00 1.00 S ATOM 0 H CYS A 50 8.252 3.606 9.621 1.00 0.98 H new ATOM 0 HA CYS A 50 8.508 4.812 12.285 1.00 0.96 H new ATOM 0 HB2 CYS A 50 8.529 6.773 11.267 1.00 0.96 H new ATOM 0 HB3 CYS A 50 8.991 5.823 9.869 1.00 0.96 H new ATOM 0 HG CYS A 50 5.762 5.780 9.730 1.00 1.00 H new ATOM 716 N LYS A 51 6.146 4.760 12.990 1.00 1.85 N ATOM 717 CA LYS A 51 4.778 4.634 13.465 1.00 2.14 C ATOM 718 C LYS A 51 3.841 5.381 12.514 1.00 1.57 C ATOM 719 O LYS A 51 3.660 6.591 12.638 1.00 2.30 O ATOM 720 CB LYS A 51 4.673 5.095 14.920 1.00 3.05 C ATOM 721 CG LYS A 51 5.219 6.514 15.087 1.00 4.76 C ATOM 722 CD LYS A 51 5.207 6.937 16.558 1.00 5.57 C ATOM 723 CE LYS A 51 6.587 6.748 17.194 1.00 6.60 C ATOM 724 NZ LYS A 51 7.103 8.038 17.703 1.00 7.81 N ATOM 0 H LYS A 51 6.824 5.019 13.706 1.00 1.85 H new ATOM 0 HA LYS A 51 4.468 3.589 13.462 1.00 2.14 H new ATOM 0 HB2 LYS A 51 3.632 5.062 15.241 1.00 3.05 H new ATOM 0 HB3 LYS A 51 5.227 4.411 15.563 1.00 3.05 H new ATOM 0 HG2 LYS A 51 6.236 6.564 14.699 1.00 4.76 H new ATOM 0 HG3 LYS A 51 4.619 7.210 14.500 1.00 4.76 H new ATOM 0 HD2 LYS A 51 4.906 7.982 16.637 1.00 5.57 H new ATOM 0 HD3 LYS A 51 4.468 6.350 17.103 1.00 5.57 H new ATOM 0 HE2 LYS A 51 6.523 6.028 18.010 1.00 6.60 H new ATOM 0 HE3 LYS A 51 7.279 6.337 16.460 1.00 6.60 H new ATOM 0 HZ1 LYS A 51 8.040 7.893 18.131 1.00 7.81 H new ATOM 0 HZ2 LYS A 51 7.183 8.714 16.917 1.00 7.81 H new ATOM 0 HZ3 LYS A 51 6.450 8.415 18.419 1.00 7.81 H new ATOM 738 N ARG A 52 3.269 4.628 11.586 1.00 1.08 N ATOM 739 CA ARG A 52 2.356 5.203 10.614 1.00 1.14 C ATOM 740 C ARG A 52 1.841 4.121 9.663 1.00 1.33 C ATOM 741 O ARG A 52 2.081 2.934 9.879 1.00 3.04 O ATOM 742 CB ARG A 52 3.038 6.305 9.800 1.00 1.93 C ATOM 743 CG ARG A 52 2.086 7.478 9.560 1.00 2.70 C ATOM 744 CD ARG A 52 2.834 8.812 9.625 1.00 3.52 C ATOM 745 NE ARG A 52 2.303 9.636 10.735 1.00 3.95 N ATOM 746 CZ ARG A 52 2.401 10.970 10.793 1.00 5.05 C ATOM 747 NH1 ARG A 52 3.011 11.641 9.806 1.00 6.04 N ATOM 748 NH2 ARG A 52 1.890 11.635 11.838 1.00 5.57 N ATOM 0 H ARG A 52 3.421 3.624 11.487 1.00 1.08 H new ATOM 0 HA ARG A 52 1.520 5.637 11.163 1.00 1.14 H new ATOM 0 HB2 ARG A 52 3.926 6.655 10.327 1.00 1.93 H new ATOM 0 HB3 ARG A 52 3.372 5.902 8.844 1.00 1.93 H new ATOM 0 HG2 ARG A 52 1.609 7.371 8.586 1.00 2.70 H new ATOM 0 HG3 ARG A 52 1.292 7.465 10.306 1.00 2.70 H new ATOM 0 HD2 ARG A 52 3.900 8.634 9.770 1.00 3.52 H new ATOM 0 HD3 ARG A 52 2.726 9.346 8.681 1.00 3.52 H new ATOM 0 HE ARG A 52 1.833 9.157 11.503 1.00 3.95 H new ATOM 0 HH11 ARG A 52 3.401 11.135 9.010 1.00 6.04 H new ATOM 0 HH12 ARG A 52 3.086 12.657 9.850 1.00 6.04 H new ATOM 0 HH21 ARG A 52 1.426 11.125 12.590 1.00 5.57 H new ATOM 0 HH22 ARG A 52 1.965 12.651 11.882 1.00 5.57 H new ATOM 762 N CYS A 53 1.143 4.568 8.630 1.00 1.08 N ATOM 763 CA CYS A 53 0.592 3.653 7.645 1.00 0.78 C ATOM 764 C CYS A 53 -0.044 2.475 8.386 1.00 0.98 C ATOM 765 O CYS A 53 0.170 1.320 8.023 1.00 2.09 O ATOM 766 CB CYS A 53 1.656 3.191 6.646 1.00 0.82 C ATOM 767 SG CYS A 53 2.879 2.008 7.320 1.00 0.74 S ATOM 0 H CYS A 53 0.946 5.553 8.453 1.00 1.08 H new ATOM 0 HA CYS A 53 -0.169 4.164 7.056 1.00 0.78 H new ATOM 0 HB2 CYS A 53 1.158 2.730 5.793 1.00 0.82 H new ATOM 0 HB3 CYS A 53 2.186 4.066 6.271 1.00 0.82 H new ATOM 0 HG CYS A 53 2.820 2.015 8.619 1.00 0.74 H new ATOM 772 N GLU A 54 -0.814 2.810 9.412 1.00 1.30 N ATOM 773 CA GLU A 54 -1.483 1.795 10.207 1.00 1.35 C ATOM 774 C GLU A 54 -2.966 1.723 9.837 1.00 1.40 C ATOM 775 O GLU A 54 -3.831 1.811 10.706 1.00 1.91 O ATOM 776 CB GLU A 54 -1.304 2.064 11.703 1.00 1.57 C ATOM 777 CG GLU A 54 -2.023 3.348 12.119 1.00 2.97 C ATOM 778 CD GLU A 54 -3.044 3.072 13.224 1.00 3.17 C ATOM 779 OE1 GLU A 54 -2.677 2.335 14.164 1.00 3.10 O ATOM 780 OE2 GLU A 54 -4.170 3.602 13.102 1.00 4.23 O ATOM 0 H GLU A 54 -0.989 3.770 9.710 1.00 1.30 H new ATOM 0 HA GLU A 54 -1.026 0.830 9.987 1.00 1.35 H new ATOM 0 HB2 GLU A 54 -1.693 1.223 12.276 1.00 1.57 H new ATOM 0 HB3 GLU A 54 -0.243 2.145 11.937 1.00 1.57 H new ATOM 0 HG2 GLU A 54 -1.295 4.080 12.467 1.00 2.97 H new ATOM 0 HG3 GLU A 54 -2.525 3.784 11.255 1.00 2.97 H new ATOM 787 N THR A 55 -3.214 1.563 8.545 1.00 1.02 N ATOM 788 CA THR A 55 -4.577 1.477 8.050 1.00 1.13 C ATOM 789 C THR A 55 -4.638 0.585 6.809 1.00 1.22 C ATOM 790 O THR A 55 -5.275 0.936 5.817 1.00 1.91 O ATOM 791 CB THR A 55 -5.079 2.900 7.799 1.00 1.25 C ATOM 792 OG1 THR A 55 -6.446 2.728 7.440 1.00 2.25 O ATOM 793 CG2 THR A 55 -4.445 3.536 6.560 1.00 1.06 C ATOM 0 H THR A 55 -2.494 1.491 7.826 1.00 1.02 H new ATOM 0 HA THR A 55 -5.235 1.008 8.782 1.00 1.13 H new ATOM 0 HB THR A 55 -4.867 3.518 8.672 1.00 1.25 H new ATOM 0 HG1 THR A 55 -6.510 2.113 6.680 1.00 2.25 H new ATOM 0 HG21 THR A 55 -4.836 4.545 6.428 1.00 1.06 H new ATOM 0 HG22 THR A 55 -3.363 3.580 6.687 1.00 1.06 H new ATOM 0 HG23 THR A 55 -4.683 2.937 5.681 1.00 1.06 H new ATOM 801 N ALA A 56 -3.967 -0.554 6.904 1.00 1.50 N ATOM 802 CA ALA A 56 -3.938 -1.500 5.802 1.00 1.67 C ATOM 803 C ALA A 56 -5.362 -1.719 5.284 1.00 1.77 C ATOM 804 O ALA A 56 -6.330 -1.486 6.005 1.00 3.50 O ATOM 805 CB ALA A 56 -3.280 -2.802 6.264 1.00 1.95 C ATOM 0 H ALA A 56 -3.439 -0.843 7.728 1.00 1.50 H new ATOM 0 HA ALA A 56 -3.344 -1.108 4.977 1.00 1.67 H new ATOM 0 HB1 ALA A 56 -3.258 -3.512 5.437 1.00 1.95 H new ATOM 0 HB2 ALA A 56 -2.261 -2.598 6.594 1.00 1.95 H new ATOM 0 HB3 ALA A 56 -3.851 -3.225 7.090 1.00 1.95 H new ATOM 811 N CYS A 57 -5.442 -2.163 4.039 1.00 0.74 N ATOM 812 CA CYS A 57 -6.730 -2.415 3.417 1.00 0.70 C ATOM 813 C CYS A 57 -7.636 -3.094 4.445 1.00 0.97 C ATOM 814 O CYS A 57 -7.157 -3.809 5.324 1.00 1.28 O ATOM 815 CB CYS A 57 -6.589 -3.249 2.142 1.00 0.59 C ATOM 816 SG CYS A 57 -7.382 -2.525 0.659 1.00 0.72 S ATOM 0 H CYS A 57 -4.636 -2.355 3.444 1.00 0.74 H new ATOM 0 HA CYS A 57 -7.178 -1.471 3.108 1.00 0.70 H new ATOM 0 HB2 CYS A 57 -5.529 -3.394 1.935 1.00 0.59 H new ATOM 0 HB3 CYS A 57 -7.017 -4.235 2.321 1.00 0.59 H new ATOM 0 HG CYS A 57 -6.472 -2.242 -0.225 1.00 0.72 H new ATOM 821 N PRO A 58 -8.965 -2.841 4.298 1.00 1.29 N ATOM 822 CA PRO A 58 -9.942 -3.420 5.204 1.00 1.67 C ATOM 823 C PRO A 58 -10.156 -4.904 4.903 1.00 1.69 C ATOM 824 O PRO A 58 -11.280 -5.334 4.648 1.00 2.70 O ATOM 825 CB PRO A 58 -11.198 -2.587 5.011 1.00 2.26 C ATOM 826 CG PRO A 58 -11.027 -1.875 3.679 1.00 2.32 C ATOM 827 CD PRO A 58 -9.568 -2.000 3.269 1.00 1.67 C ATOM 0 HA PRO A 58 -9.619 -3.394 6.245 1.00 1.67 H new ATOM 0 HB2 PRO A 58 -12.087 -3.217 5.005 1.00 2.26 H new ATOM 0 HB3 PRO A 58 -11.320 -1.871 5.824 1.00 2.26 H new ATOM 0 HG2 PRO A 58 -11.675 -2.318 2.923 1.00 2.32 H new ATOM 0 HG3 PRO A 58 -11.310 -0.826 3.767 1.00 2.32 H new ATOM 0 HD2 PRO A 58 -9.471 -2.452 2.282 1.00 1.67 H new ATOM 0 HD3 PRO A 58 -9.085 -1.024 3.222 1.00 1.67 H new ATOM 835 N THR A 59 -9.060 -5.648 4.944 1.00 1.52 N ATOM 836 CA THR A 59 -9.114 -7.076 4.679 1.00 1.63 C ATOM 837 C THR A 59 -9.508 -7.333 3.222 1.00 1.63 C ATOM 838 O THR A 59 -9.402 -6.443 2.381 1.00 3.00 O ATOM 839 CB THR A 59 -10.074 -7.709 5.689 1.00 2.13 C ATOM 840 OG1 THR A 59 -9.827 -6.993 6.896 1.00 2.58 O ATOM 841 CG2 THR A 59 -9.699 -9.153 6.027 1.00 2.78 C ATOM 0 H THR A 59 -8.129 -5.289 5.157 1.00 1.52 H new ATOM 0 HA THR A 59 -8.135 -7.539 4.805 1.00 1.63 H new ATOM 0 HB THR A 59 -11.089 -7.682 5.293 1.00 2.13 H new ATOM 0 HG1 THR A 59 -10.409 -7.337 7.605 1.00 2.58 H new ATOM 0 HG21 THR A 59 -10.412 -9.555 6.747 1.00 2.78 H new ATOM 0 HG22 THR A 59 -9.721 -9.756 5.120 1.00 2.78 H new ATOM 0 HG23 THR A 59 -8.697 -9.178 6.455 1.00 2.78 H new ATOM 849 N ASP A 60 -9.954 -8.555 2.971 1.00 1.47 N ATOM 850 CA ASP A 60 -10.363 -8.942 1.631 1.00 1.60 C ATOM 851 C ASP A 60 -9.135 -9.383 0.834 1.00 1.31 C ATOM 852 O ASP A 60 -9.160 -10.418 0.170 1.00 1.57 O ATOM 853 CB ASP A 60 -11.009 -7.767 0.893 1.00 1.77 C ATOM 854 CG ASP A 60 -12.161 -8.145 -0.041 1.00 2.67 C ATOM 855 OD1 ASP A 60 -13.147 -8.714 0.476 1.00 3.28 O ATOM 856 OD2 ASP A 60 -12.028 -7.856 -1.250 1.00 3.45 O ATOM 0 H ASP A 60 -10.041 -9.290 3.673 1.00 1.47 H new ATOM 0 HA ASP A 60 -11.085 -9.754 1.720 1.00 1.60 H new ATOM 0 HB2 ASP A 60 -11.378 -7.053 1.630 1.00 1.77 H new ATOM 0 HB3 ASP A 60 -10.242 -7.257 0.311 1.00 1.77 H new ATOM 861 N PHE A 61 -8.087 -8.575 0.926 1.00 1.02 N ATOM 862 CA PHE A 61 -6.852 -8.869 0.222 1.00 1.08 C ATOM 863 C PHE A 61 -5.722 -9.184 1.204 1.00 1.16 C ATOM 864 O PHE A 61 -5.128 -10.261 1.150 1.00 1.68 O ATOM 865 CB PHE A 61 -6.483 -7.619 -0.577 1.00 1.05 C ATOM 866 CG PHE A 61 -6.671 -7.767 -2.088 1.00 1.25 C ATOM 867 CD1 PHE A 61 -5.850 -8.586 -2.798 1.00 2.31 C ATOM 868 CD2 PHE A 61 -7.658 -7.079 -2.722 1.00 1.85 C ATOM 869 CE1 PHE A 61 -6.024 -8.724 -4.201 1.00 2.72 C ATOM 870 CE2 PHE A 61 -7.832 -7.217 -4.124 1.00 2.07 C ATOM 871 CZ PHE A 61 -7.012 -8.036 -4.834 1.00 2.10 C ATOM 0 H PHE A 61 -8.070 -7.717 1.478 1.00 1.02 H new ATOM 0 HA PHE A 61 -6.990 -9.737 -0.422 1.00 1.08 H new ATOM 0 HB2 PHE A 61 -7.089 -6.784 -0.226 1.00 1.05 H new ATOM 0 HB3 PHE A 61 -5.443 -7.365 -0.374 1.00 1.05 H new ATOM 0 HD1 PHE A 61 -5.065 -9.132 -2.295 1.00 2.31 H new ATOM 0 HD2 PHE A 61 -8.310 -6.427 -2.159 1.00 1.85 H new ATOM 0 HE1 PHE A 61 -5.372 -9.375 -4.765 1.00 2.72 H new ATOM 0 HE2 PHE A 61 -8.616 -6.671 -4.627 1.00 2.07 H new ATOM 0 HZ PHE A 61 -7.145 -8.141 -5.901 1.00 2.10 H new ATOM 881 N LEU A 62 -5.458 -8.225 2.080 1.00 0.97 N ATOM 882 CA LEU A 62 -4.411 -8.387 3.073 1.00 1.20 C ATOM 883 C LEU A 62 -4.672 -9.658 3.884 1.00 1.21 C ATOM 884 O LEU A 62 -5.509 -10.478 3.506 1.00 1.91 O ATOM 885 CB LEU A 62 -4.288 -7.126 3.931 1.00 1.63 C ATOM 886 CG LEU A 62 -3.062 -6.250 3.663 1.00 1.69 C ATOM 887 CD1 LEU A 62 -3.471 -4.800 3.396 1.00 2.92 C ATOM 888 CD2 LEU A 62 -2.049 -6.358 4.806 1.00 2.32 C ATOM 0 H LEU A 62 -5.952 -7.333 2.122 1.00 0.97 H new ATOM 0 HA LEU A 62 -3.443 -8.512 2.588 1.00 1.20 H new ATOM 0 HB2 LEU A 62 -5.182 -6.521 3.782 1.00 1.63 H new ATOM 0 HB3 LEU A 62 -4.275 -7.424 4.980 1.00 1.63 H new ATOM 0 HG LEU A 62 -2.571 -6.618 2.762 1.00 1.69 H new ATOM 0 HD11 LEU A 62 -2.581 -4.199 3.209 1.00 2.92 H new ATOM 0 HD12 LEU A 62 -4.125 -4.761 2.525 1.00 2.92 H new ATOM 0 HD13 LEU A 62 -3.999 -4.405 4.264 1.00 2.92 H new ATOM 0 HD21 LEU A 62 -1.188 -5.726 4.590 1.00 2.32 H new ATOM 0 HD22 LEU A 62 -2.514 -6.032 5.736 1.00 2.32 H new ATOM 0 HD23 LEU A 62 -1.723 -7.393 4.907 1.00 2.32 H new ATOM 900 N SER A 63 -3.943 -9.783 4.982 1.00 1.95 N ATOM 901 CA SER A 63 -4.086 -10.941 5.848 1.00 2.28 C ATOM 902 C SER A 63 -3.303 -12.123 5.274 1.00 1.53 C ATOM 903 O SER A 63 -3.826 -13.233 5.185 1.00 2.44 O ATOM 904 CB SER A 63 -5.558 -11.315 6.028 1.00 3.71 C ATOM 905 OG SER A 63 -5.771 -12.094 7.202 1.00 4.75 O ATOM 0 H SER A 63 -3.251 -9.101 5.293 1.00 1.95 H new ATOM 0 HA SER A 63 -3.682 -10.688 6.828 1.00 2.28 H new ATOM 0 HB2 SER A 63 -6.159 -10.407 6.081 1.00 3.71 H new ATOM 0 HB3 SER A 63 -5.900 -11.873 5.156 1.00 3.71 H new ATOM 0 HG SER A 63 -6.723 -12.311 7.282 1.00 4.75 H new ATOM 911 N ILE A 64 -2.063 -11.845 4.900 1.00 1.56 N ATOM 912 CA ILE A 64 -1.204 -12.873 4.337 1.00 2.49 C ATOM 913 C ILE A 64 0.085 -12.959 5.157 1.00 1.88 C ATOM 914 O ILE A 64 0.578 -14.052 5.432 1.00 2.24 O ATOM 915 CB ILE A 64 -0.969 -12.618 2.846 1.00 4.11 C ATOM 916 CG1 ILE A 64 -0.235 -13.794 2.198 1.00 5.22 C ATOM 917 CG2 ILE A 64 -0.236 -11.293 2.626 1.00 5.18 C ATOM 918 CD1 ILE A 64 1.217 -13.865 2.676 1.00 6.27 C ATOM 0 H ILE A 64 -1.633 -10.923 4.976 1.00 1.56 H new ATOM 0 HA ILE A 64 -1.687 -13.848 4.397 1.00 2.49 H new ATOM 0 HB ILE A 64 -1.939 -12.535 2.356 1.00 4.11 H new ATOM 0 HG12 ILE A 64 -0.747 -14.725 2.440 1.00 5.22 H new ATOM 0 HG13 ILE A 64 -0.260 -13.690 1.113 1.00 5.22 H new ATOM 0 HG21 ILE A 64 -0.081 -11.136 1.559 1.00 5.18 H new ATOM 0 HG22 ILE A 64 -0.833 -10.476 3.031 1.00 5.18 H new ATOM 0 HG23 ILE A 64 0.729 -11.323 3.132 1.00 5.18 H new ATOM 0 HD11 ILE A 64 1.716 -14.709 2.200 1.00 6.27 H new ATOM 0 HD12 ILE A 64 1.733 -12.942 2.411 1.00 6.27 H new ATOM 0 HD13 ILE A 64 1.238 -13.994 3.758 1.00 6.27 H new ATOM 930 N ARG A 65 0.594 -11.792 5.524 1.00 1.37 N ATOM 931 CA ARG A 65 1.817 -11.721 6.306 1.00 1.08 C ATOM 932 C ARG A 65 1.703 -10.629 7.371 1.00 1.36 C ATOM 933 O ARG A 65 0.820 -9.775 7.297 1.00 2.73 O ATOM 934 CB ARG A 65 3.026 -11.431 5.415 1.00 1.14 C ATOM 935 CG ARG A 65 3.674 -12.730 4.929 1.00 1.69 C ATOM 936 CD ARG A 65 5.014 -12.968 5.628 1.00 2.53 C ATOM 937 NE ARG A 65 5.693 -14.140 5.032 1.00 2.85 N ATOM 938 CZ ARG A 65 7.017 -14.347 5.084 1.00 3.58 C ATOM 939 NH1 ARG A 65 7.810 -13.463 5.704 1.00 4.47 N ATOM 940 NH2 ARG A 65 7.546 -15.438 4.514 1.00 4.06 N ATOM 0 H ARG A 65 0.182 -10.888 5.294 1.00 1.37 H new ATOM 0 HA ARG A 65 1.959 -12.689 6.787 1.00 1.08 H new ATOM 0 HB2 ARG A 65 2.716 -10.833 4.558 1.00 1.14 H new ATOM 0 HB3 ARG A 65 3.757 -10.841 5.968 1.00 1.14 H new ATOM 0 HG2 ARG A 65 3.005 -13.569 5.122 1.00 1.69 H new ATOM 0 HG3 ARG A 65 3.825 -12.684 3.851 1.00 1.69 H new ATOM 0 HD2 ARG A 65 5.645 -12.084 5.533 1.00 2.53 H new ATOM 0 HD3 ARG A 65 4.854 -13.133 6.694 1.00 2.53 H new ATOM 0 HE ARG A 65 5.119 -14.833 4.552 1.00 2.85 H new ATOM 0 HH11 ARG A 65 7.407 -12.632 6.137 1.00 4.47 H new ATOM 0 HH12 ARG A 65 8.817 -13.621 5.743 1.00 4.47 H new ATOM 0 HH21 ARG A 65 6.942 -16.110 4.041 1.00 4.06 H new ATOM 0 HH22 ARG A 65 8.553 -15.596 4.553 1.00 4.06 H new ATOM 954 N VAL A 66 2.608 -10.692 8.337 1.00 1.36 N ATOM 955 CA VAL A 66 2.619 -9.719 9.416 1.00 1.57 C ATOM 956 C VAL A 66 3.914 -8.904 9.348 1.00 1.58 C ATOM 957 O VAL A 66 4.964 -9.431 8.987 1.00 2.17 O ATOM 958 CB VAL A 66 2.427 -10.424 10.760 1.00 2.28 C ATOM 959 CG1 VAL A 66 3.632 -11.306 11.093 1.00 3.16 C ATOM 960 CG2 VAL A 66 2.162 -9.413 11.877 1.00 3.66 C ATOM 0 H VAL A 66 3.338 -11.402 8.395 1.00 1.36 H new ATOM 0 HA VAL A 66 1.788 -9.021 9.309 1.00 1.57 H new ATOM 0 HB VAL A 66 1.552 -11.069 10.678 1.00 2.28 H new ATOM 0 HG11 VAL A 66 3.470 -11.796 12.053 1.00 3.16 H new ATOM 0 HG12 VAL A 66 3.756 -12.061 10.317 1.00 3.16 H new ATOM 0 HG13 VAL A 66 4.530 -10.690 11.147 1.00 3.16 H new ATOM 0 HG21 VAL A 66 2.029 -9.941 12.821 1.00 3.66 H new ATOM 0 HG22 VAL A 66 3.008 -8.731 11.958 1.00 3.66 H new ATOM 0 HG23 VAL A 66 1.260 -8.846 11.648 1.00 3.66 H new ATOM 970 N TYR A 67 3.794 -7.632 9.701 1.00 1.36 N ATOM 971 CA TYR A 67 4.940 -6.741 9.685 1.00 1.65 C ATOM 972 C TYR A 67 4.744 -5.577 10.658 1.00 1.66 C ATOM 973 O TYR A 67 5.660 -5.220 11.398 1.00 2.26 O ATOM 974 CB TYR A 67 5.025 -6.189 8.260 1.00 1.91 C ATOM 975 CG TYR A 67 6.091 -6.865 7.394 1.00 2.15 C ATOM 976 CD1 TYR A 67 5.829 -8.086 6.805 1.00 2.35 C ATOM 977 CD2 TYR A 67 7.312 -6.253 7.201 1.00 3.19 C ATOM 978 CE1 TYR A 67 6.831 -8.721 5.989 1.00 2.78 C ATOM 979 CE2 TYR A 67 8.315 -6.890 6.386 1.00 3.59 C ATOM 980 CZ TYR A 67 8.025 -8.092 5.820 1.00 3.06 C ATOM 981 OH TYR A 67 8.971 -8.692 5.050 1.00 3.61 O ATOM 0 H TYR A 67 2.920 -7.198 10.000 1.00 1.36 H new ATOM 0 HA TYR A 67 5.843 -7.273 9.983 1.00 1.65 H new ATOM 0 HB2 TYR A 67 4.054 -6.303 7.778 1.00 1.91 H new ATOM 0 HB3 TYR A 67 5.234 -5.120 8.307 1.00 1.91 H new ATOM 0 HD1 TYR A 67 4.873 -8.565 6.956 1.00 2.35 H new ATOM 0 HD2 TYR A 67 7.516 -5.297 7.660 1.00 3.19 H new ATOM 0 HE1 TYR A 67 6.639 -9.675 5.522 1.00 2.78 H new ATOM 0 HE2 TYR A 67 9.276 -6.423 6.228 1.00 3.59 H new ATOM 0 HH TYR A 67 9.772 -8.128 5.017 1.00 3.61 H new ATOM 991 N LEU A 68 3.543 -5.017 10.627 1.00 1.40 N ATOM 992 CA LEU A 68 3.215 -3.901 11.498 1.00 1.56 C ATOM 993 C LEU A 68 3.530 -4.281 12.946 1.00 2.08 C ATOM 994 O LEU A 68 4.303 -3.598 13.616 1.00 3.02 O ATOM 995 CB LEU A 68 1.767 -3.459 11.278 1.00 1.67 C ATOM 996 CG LEU A 68 1.494 -2.670 9.996 1.00 1.97 C ATOM 997 CD1 LEU A 68 -0.010 -2.536 9.746 1.00 3.53 C ATOM 998 CD2 LEU A 68 2.193 -1.311 10.029 1.00 1.81 C ATOM 0 H LEU A 68 2.786 -5.315 10.012 1.00 1.40 H new ATOM 0 HA LEU A 68 3.829 -3.034 11.256 1.00 1.56 H new ATOM 0 HB2 LEU A 68 1.133 -4.346 11.277 1.00 1.67 H new ATOM 0 HB3 LEU A 68 1.461 -2.850 12.128 1.00 1.67 H new ATOM 0 HG LEU A 68 1.912 -3.226 9.157 1.00 1.97 H new ATOM 0 HD11 LEU A 68 -0.177 -1.971 8.829 1.00 3.53 H new ATOM 0 HD12 LEU A 68 -0.452 -3.527 9.647 1.00 3.53 H new ATOM 0 HD13 LEU A 68 -0.473 -2.014 10.583 1.00 3.53 H new ATOM 0 HD21 LEU A 68 1.982 -0.771 9.106 1.00 1.81 H new ATOM 0 HD22 LEU A 68 1.827 -0.734 10.878 1.00 1.81 H new ATOM 0 HD23 LEU A 68 3.269 -1.457 10.126 1.00 1.81 H new