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 7 TYR OH : rot 180:sc= 0.273 USER MOD Set 1.2: A 63 SER OG : rot -153:sc= 0.663 USER MOD Set 2.1: A 9 THR OG1 : rot -48:sc= -3.61! USER MOD Set 2.2: A 57 CYS SG : rot -130:sc= -1.12 USER MOD Set 3.1: A 13 CYS SG : rot -130:sc= -4.3 USER MOD Set 3.2: A 15 GLN : amide:sc= -4.49! K(o=-11!,f=-6.6) USER MOD Set 3.3: A 55 THR OG1 : rot 130:sc= -2.28! USER MOD Single : A 3 SER OG : rot 170:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -62:sc= 0.912 USER MOD Single : A 16 CYS SG : rot -86:sc= -2.63! USER MOD Single : A 20 CYS SG : rot 84:sc= -2.56! USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.23 K(o=-0.23,f=-1.5) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.0172 USER MOD Single : A 50 CYS SG : rot 140:sc= -1.1 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 180:sc= 0.0477 USER MOD Single : A 59 THR OG1 : rot 20:sc= -0.673 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 0.119 -5.924 8.882 1.00 1.83 N ATOM 30 CA SER A 3 1.015 -6.116 7.754 1.00 1.45 C ATOM 31 C SER A 3 0.582 -5.230 6.585 1.00 1.40 C ATOM 32 O SER A 3 -0.575 -4.820 6.508 1.00 1.86 O ATOM 33 CB SER A 3 1.052 -7.583 7.324 1.00 1.79 C ATOM 34 OG SER A 3 -0.028 -7.912 6.454 1.00 2.32 O ATOM 0 HA SER A 3 2.021 -5.831 8.063 1.00 1.45 H new ATOM 0 HB2 SER A 3 1.997 -7.790 6.823 1.00 1.79 H new ATOM 0 HB3 SER A 3 1.013 -8.221 8.207 1.00 1.79 H new ATOM 0 HG SER A 3 0.117 -8.804 6.075 1.00 2.32 H new ATOM 40 N VAL A 4 1.534 -4.963 5.702 1.00 1.20 N ATOM 41 CA VAL A 4 1.264 -4.134 4.540 1.00 1.18 C ATOM 42 C VAL A 4 2.280 -4.456 3.443 1.00 1.06 C ATOM 43 O VAL A 4 2.911 -3.554 2.891 1.00 1.60 O ATOM 44 CB VAL A 4 1.264 -2.657 4.940 1.00 1.42 C ATOM 45 CG1 VAL A 4 2.641 -2.226 5.450 1.00 1.92 C ATOM 46 CG2 VAL A 4 0.811 -1.774 3.776 1.00 2.19 C ATOM 0 H VAL A 4 2.492 -5.306 5.768 1.00 1.20 H new ATOM 0 HA VAL A 4 0.273 -4.348 4.139 1.00 1.18 H new ATOM 0 HB VAL A 4 0.551 -2.531 5.754 1.00 1.42 H new ATOM 0 HG11 VAL A 4 2.613 -1.172 5.727 1.00 1.92 H new ATOM 0 HG12 VAL A 4 2.910 -2.823 6.321 1.00 1.92 H new ATOM 0 HG13 VAL A 4 3.383 -2.375 4.665 1.00 1.92 H new ATOM 0 HG21 VAL A 4 0.820 -0.729 4.087 1.00 2.19 H new ATOM 0 HG22 VAL A 4 1.489 -1.908 2.933 1.00 2.19 H new ATOM 0 HG23 VAL A 4 -0.199 -2.055 3.478 1.00 2.19 H new ATOM 56 N LYS A 5 2.408 -5.744 3.159 1.00 1.00 N ATOM 57 CA LYS A 5 3.337 -6.195 2.137 1.00 0.90 C ATOM 58 C LYS A 5 2.992 -5.523 0.806 1.00 0.89 C ATOM 59 O LYS A 5 2.211 -4.574 0.771 1.00 1.07 O ATOM 60 CB LYS A 5 3.353 -7.724 2.066 1.00 1.00 C ATOM 61 CG LYS A 5 4.672 -8.284 2.605 1.00 1.40 C ATOM 62 CD LYS A 5 5.822 -8.006 1.635 1.00 2.00 C ATOM 63 CE LYS A 5 5.833 -9.022 0.492 1.00 2.26 C ATOM 64 NZ LYS A 5 7.120 -8.969 -0.238 1.00 3.00 N ATOM 0 H LYS A 5 1.884 -6.489 3.619 1.00 1.00 H new ATOM 0 HA LYS A 5 4.355 -5.898 2.390 1.00 0.90 H new ATOM 0 HB2 LYS A 5 2.520 -8.127 2.642 1.00 1.00 H new ATOM 0 HB3 LYS A 5 3.212 -8.045 1.034 1.00 1.00 H new ATOM 0 HG2 LYS A 5 4.892 -7.836 3.574 1.00 1.40 H new ATOM 0 HG3 LYS A 5 4.577 -9.358 2.764 1.00 1.40 H new ATOM 0 HD2 LYS A 5 5.725 -6.999 1.230 1.00 2.00 H new ATOM 0 HD3 LYS A 5 6.771 -8.045 2.170 1.00 2.00 H new ATOM 0 HE2 LYS A 5 5.674 -10.025 0.888 1.00 2.26 H new ATOM 0 HE3 LYS A 5 5.011 -8.816 -0.193 1.00 2.26 H new ATOM 0 HZ1 LYS A 5 7.110 -9.665 -1.010 1.00 3.00 H new ATOM 0 HZ2 LYS A 5 7.256 -8.016 -0.632 1.00 3.00 H new ATOM 0 HZ3 LYS A 5 7.899 -9.188 0.415 1.00 3.00 H new ATOM 78 N ILE A 6 3.594 -6.040 -0.255 1.00 1.05 N ATOM 79 CA ILE A 6 3.360 -5.501 -1.584 1.00 1.11 C ATOM 80 C ILE A 6 2.317 -6.360 -2.303 1.00 0.95 C ATOM 81 O ILE A 6 2.654 -7.125 -3.205 1.00 1.37 O ATOM 82 CB ILE A 6 4.679 -5.368 -2.348 1.00 1.46 C ATOM 83 CG1 ILE A 6 5.814 -4.945 -1.412 1.00 1.76 C ATOM 84 CG2 ILE A 6 4.532 -4.417 -3.537 1.00 1.95 C ATOM 85 CD1 ILE A 6 5.429 -3.697 -0.614 1.00 2.11 C ATOM 0 H ILE A 6 4.243 -6.826 -0.221 1.00 1.05 H new ATOM 0 HA ILE A 6 2.952 -4.492 -1.519 1.00 1.11 H new ATOM 0 HB ILE A 6 4.940 -6.347 -2.750 1.00 1.46 H new ATOM 0 HG12 ILE A 6 6.049 -5.760 -0.728 1.00 1.76 H new ATOM 0 HG13 ILE A 6 6.715 -4.746 -1.993 1.00 1.76 H new ATOM 0 HG21 ILE A 6 5.484 -4.341 -4.062 1.00 1.95 H new ATOM 0 HG22 ILE A 6 3.772 -4.800 -4.218 1.00 1.95 H new ATOM 0 HG23 ILE A 6 4.235 -3.431 -3.180 1.00 1.95 H new ATOM 0 HD11 ILE A 6 6.252 -3.417 0.043 1.00 2.11 H new ATOM 0 HD12 ILE A 6 5.218 -2.877 -1.300 1.00 2.11 H new ATOM 0 HD13 ILE A 6 4.542 -3.907 -0.016 1.00 2.11 H new ATOM 97 N TYR A 7 1.074 -6.205 -1.875 1.00 0.75 N ATOM 98 CA TYR A 7 -0.021 -6.957 -2.466 1.00 0.58 C ATOM 99 C TYR A 7 -0.952 -6.038 -3.258 1.00 0.49 C ATOM 100 O TYR A 7 -0.881 -4.817 -3.132 1.00 0.54 O ATOM 101 CB TYR A 7 -0.796 -7.564 -1.295 1.00 0.60 C ATOM 102 CG TYR A 7 -0.247 -8.910 -0.817 1.00 0.93 C ATOM 103 CD1 TYR A 7 -0.623 -10.075 -1.456 1.00 2.41 C ATOM 104 CD2 TYR A 7 0.622 -8.960 0.254 1.00 1.58 C ATOM 105 CE1 TYR A 7 -0.106 -11.342 -1.006 1.00 2.77 C ATOM 106 CE2 TYR A 7 1.138 -10.226 0.705 1.00 1.69 C ATOM 107 CZ TYR A 7 0.748 -11.354 0.053 1.00 1.73 C ATOM 108 OH TYR A 7 1.236 -12.551 0.478 1.00 2.15 O ATOM 0 H TYR A 7 0.799 -5.570 -1.126 1.00 0.75 H new ATOM 0 HA TYR A 7 0.359 -7.714 -3.152 1.00 0.58 H new ATOM 0 HB2 TYR A 7 -0.784 -6.862 -0.462 1.00 0.60 H new ATOM 0 HB3 TYR A 7 -1.838 -7.692 -1.589 1.00 0.60 H new ATOM 0 HD1 TYR A 7 -1.305 -10.036 -2.293 1.00 2.41 H new ATOM 0 HD2 TYR A 7 0.915 -8.049 0.754 1.00 1.58 H new ATOM 0 HE1 TYR A 7 -0.390 -12.261 -1.498 1.00 2.77 H new ATOM 0 HE2 TYR A 7 1.819 -10.279 1.542 1.00 1.69 H new ATOM 0 HH TYR A 7 1.834 -12.408 1.241 1.00 2.15 H new ATOM 118 N ASP A 8 -1.806 -6.661 -4.057 1.00 0.43 N ATOM 119 CA ASP A 8 -2.751 -5.914 -4.870 1.00 0.40 C ATOM 120 C ASP A 8 -3.995 -5.597 -4.037 1.00 0.44 C ATOM 121 O ASP A 8 -5.119 -5.770 -4.503 1.00 0.60 O ATOM 122 CB ASP A 8 -3.194 -6.728 -6.088 1.00 0.48 C ATOM 123 CG ASP A 8 -3.845 -8.074 -5.765 1.00 0.75 C ATOM 124 OD1 ASP A 8 -3.079 -9.020 -5.478 1.00 1.63 O ATOM 125 OD2 ASP A 8 -5.093 -8.127 -5.811 1.00 1.99 O ATOM 0 H ASP A 8 -1.863 -7.674 -4.159 1.00 0.43 H new ATOM 0 HA ASP A 8 -2.259 -5.001 -5.205 1.00 0.40 H new ATOM 0 HB2 ASP A 8 -3.898 -6.131 -6.668 1.00 0.48 H new ATOM 0 HB3 ASP A 8 -2.326 -6.905 -6.723 1.00 0.48 H new ATOM 130 N THR A 9 -3.749 -5.138 -2.818 1.00 0.46 N ATOM 131 CA THR A 9 -4.835 -4.794 -1.915 1.00 0.58 C ATOM 132 C THR A 9 -5.202 -3.316 -2.060 1.00 0.49 C ATOM 133 O THR A 9 -4.593 -2.457 -1.425 1.00 0.53 O ATOM 134 CB THR A 9 -4.409 -5.179 -0.497 1.00 0.73 C ATOM 135 OG1 THR A 9 -5.396 -4.577 0.337 1.00 0.95 O ATOM 136 CG2 THR A 9 -3.102 -4.505 -0.074 1.00 0.75 C ATOM 0 H THR A 9 -2.814 -4.996 -2.435 1.00 0.46 H new ATOM 0 HA THR A 9 -5.743 -5.346 -2.159 1.00 0.58 H new ATOM 0 HB THR A 9 -4.296 -6.261 -0.433 1.00 0.73 H new ATOM 0 HG1 THR A 9 -5.526 -3.643 0.069 1.00 0.95 H new ATOM 0 HG21 THR A 9 -2.846 -4.812 0.940 1.00 0.75 H new ATOM 0 HG22 THR A 9 -2.304 -4.799 -0.755 1.00 0.75 H new ATOM 0 HG23 THR A 9 -3.224 -3.422 -0.105 1.00 0.75 H new ATOM 144 N CYS A 10 -6.196 -3.066 -2.899 1.00 0.47 N ATOM 145 CA CYS A 10 -6.651 -1.706 -3.136 1.00 0.42 C ATOM 146 C CYS A 10 -8.065 -1.768 -3.716 1.00 0.50 C ATOM 147 O CYS A 10 -8.261 -2.243 -4.834 1.00 0.80 O ATOM 148 CB CYS A 10 -5.692 -0.939 -4.048 1.00 0.32 C ATOM 149 SG CYS A 10 -5.860 0.882 -3.980 1.00 0.36 S ATOM 0 H CYS A 10 -6.699 -3.782 -3.423 1.00 0.47 H new ATOM 0 HA CYS A 10 -6.669 -1.156 -2.195 1.00 0.42 H new ATOM 0 HB2 CYS A 10 -4.669 -1.206 -3.782 1.00 0.32 H new ATOM 0 HB3 CYS A 10 -5.850 -1.266 -5.076 1.00 0.32 H new ATOM 0 HG CYS A 10 -5.000 1.428 -4.788 1.00 0.36 H new ATOM 154 N ILE A 11 -9.014 -1.280 -2.931 1.00 0.67 N ATOM 155 CA ILE A 11 -10.405 -1.272 -3.354 1.00 0.79 C ATOM 156 C ILE A 11 -10.773 0.125 -3.855 1.00 0.92 C ATOM 157 O ILE A 11 -11.942 0.403 -4.125 1.00 1.55 O ATOM 158 CB ILE A 11 -11.309 -1.781 -2.229 1.00 0.91 C ATOM 159 CG1 ILE A 11 -11.655 -0.656 -1.252 1.00 0.96 C ATOM 160 CG2 ILE A 11 -10.680 -2.982 -1.521 1.00 0.98 C ATOM 161 CD1 ILE A 11 -10.404 -0.158 -0.524 1.00 2.13 C ATOM 0 H ILE A 11 -8.848 -0.887 -2.004 1.00 0.67 H new ATOM 0 HA ILE A 11 -10.555 -1.959 -4.187 1.00 0.79 H new ATOM 0 HB ILE A 11 -12.245 -2.122 -2.671 1.00 0.91 H new ATOM 0 HG12 ILE A 11 -12.119 0.170 -1.792 1.00 0.96 H new ATOM 0 HG13 ILE A 11 -12.385 -1.012 -0.526 1.00 0.96 H new ATOM 0 HG21 ILE A 11 -11.343 -3.324 -0.726 1.00 0.98 H new ATOM 0 HG22 ILE A 11 -10.528 -3.788 -2.238 1.00 0.98 H new ATOM 0 HG23 ILE A 11 -9.721 -2.691 -1.093 1.00 0.98 H new ATOM 0 HD11 ILE A 11 -10.678 0.642 0.164 1.00 2.13 H new ATOM 0 HD12 ILE A 11 -9.956 -0.980 0.034 1.00 2.13 H new ATOM 0 HD13 ILE A 11 -9.686 0.220 -1.252 1.00 2.13 H new ATOM 173 N GLY A 12 -9.758 0.967 -3.965 1.00 0.65 N ATOM 174 CA GLY A 12 -9.960 2.329 -4.430 1.00 0.75 C ATOM 175 C GLY A 12 -10.316 3.258 -3.267 1.00 0.85 C ATOM 176 O GLY A 12 -11.322 3.962 -3.315 1.00 1.31 O ATOM 0 H GLY A 12 -8.791 0.733 -3.740 1.00 0.65 H new ATOM 0 HA2 GLY A 12 -9.056 2.687 -4.922 1.00 0.75 H new ATOM 0 HA3 GLY A 12 -10.757 2.349 -5.173 1.00 0.75 H new ATOM 180 N CYS A 13 -9.468 3.228 -2.249 1.00 0.71 N ATOM 181 CA CYS A 13 -9.680 4.059 -1.075 1.00 0.78 C ATOM 182 C CYS A 13 -8.469 4.980 -0.913 1.00 0.86 C ATOM 183 O CYS A 13 -7.357 4.623 -1.299 1.00 1.21 O ATOM 184 CB CYS A 13 -9.928 3.216 0.178 1.00 0.77 C ATOM 185 SG CYS A 13 -8.567 3.243 1.401 1.00 0.68 S ATOM 0 H CYS A 13 -8.634 2.642 -2.213 1.00 0.71 H new ATOM 0 HA CYS A 13 -10.578 4.662 -1.211 1.00 0.78 H new ATOM 0 HB2 CYS A 13 -10.839 3.568 0.661 1.00 0.77 H new ATOM 0 HB3 CYS A 13 -10.106 2.184 -0.125 1.00 0.77 H new ATOM 0 HG CYS A 13 -8.263 2.025 1.739 1.00 0.68 H new ATOM 190 N THR A 14 -8.726 6.147 -0.342 1.00 0.95 N ATOM 191 CA THR A 14 -7.670 7.122 -0.125 1.00 1.14 C ATOM 192 C THR A 14 -7.044 6.930 1.258 1.00 0.95 C ATOM 193 O THR A 14 -7.147 7.804 2.117 1.00 1.53 O ATOM 194 CB THR A 14 -8.264 8.517 -0.334 1.00 1.62 C ATOM 195 OG1 THR A 14 -7.248 9.401 0.130 1.00 2.09 O ATOM 196 CG2 THR A 14 -9.450 8.794 0.593 1.00 2.81 C ATOM 0 H THR A 14 -9.649 6.440 -0.023 1.00 0.95 H new ATOM 0 HA THR A 14 -6.856 6.989 -0.838 1.00 1.14 H new ATOM 0 HB THR A 14 -8.581 8.624 -1.371 1.00 1.62 H new ATOM 0 HG1 THR A 14 -7.088 9.244 1.084 1.00 2.09 H new ATOM 0 HG21 THR A 14 -9.834 9.797 0.404 1.00 2.81 H new ATOM 0 HG22 THR A 14 -10.237 8.063 0.406 1.00 2.81 H new ATOM 0 HG23 THR A 14 -9.126 8.720 1.631 1.00 2.81 H new ATOM 204 N GLN A 15 -6.407 5.780 1.429 1.00 0.65 N ATOM 205 CA GLN A 15 -5.764 5.463 2.692 1.00 0.69 C ATOM 206 C GLN A 15 -4.503 4.629 2.451 1.00 0.93 C ATOM 207 O GLN A 15 -4.471 3.791 1.550 1.00 2.24 O ATOM 208 CB GLN A 15 -6.728 4.738 3.632 1.00 0.67 C ATOM 209 CG GLN A 15 -6.415 3.241 3.692 1.00 0.61 C ATOM 210 CD GLN A 15 -7.567 2.464 4.332 1.00 0.67 C ATOM 211 OE1 GLN A 15 -8.615 3.005 4.647 1.00 0.81 O ATOM 212 NE2 GLN A 15 -7.316 1.170 4.508 1.00 0.67 N ATOM 0 H GLN A 15 -6.323 5.057 0.714 1.00 0.65 H new ATOM 0 HA GLN A 15 -5.473 6.397 3.173 1.00 0.69 H new ATOM 0 HB2 GLN A 15 -6.659 5.168 4.631 1.00 0.67 H new ATOM 0 HB3 GLN A 15 -7.753 4.885 3.292 1.00 0.67 H new ATOM 0 HG2 GLN A 15 -6.232 2.864 2.686 1.00 0.61 H new ATOM 0 HG3 GLN A 15 -5.501 3.080 4.264 1.00 0.61 H new ATOM 0 HE21 GLN A 15 -6.418 0.781 4.222 1.00 0.67 H new ATOM 0 HE22 GLN A 15 -8.022 0.566 4.929 1.00 0.67 H new ATOM 221 N CYS A 16 -3.495 4.889 3.270 1.00 0.81 N ATOM 222 CA CYS A 16 -2.235 4.173 3.156 1.00 0.65 C ATOM 223 C CYS A 16 -1.362 4.899 2.131 1.00 0.63 C ATOM 224 O CYS A 16 -0.140 4.752 2.137 1.00 0.81 O ATOM 225 CB CYS A 16 -2.450 2.705 2.786 1.00 0.57 C ATOM 226 SG CYS A 16 -2.169 2.309 1.021 1.00 0.63 S ATOM 0 H CYS A 16 -3.525 5.585 4.015 1.00 0.81 H new ATOM 0 HA CYS A 16 -1.729 4.165 4.122 1.00 0.65 H new ATOM 0 HB2 CYS A 16 -1.784 2.091 3.392 1.00 0.57 H new ATOM 0 HB3 CYS A 16 -3.470 2.424 3.049 1.00 0.57 H new ATOM 0 HG CYS A 16 -3.262 2.520 0.350 1.00 0.63 H new ATOM 231 N VAL A 17 -2.022 5.665 1.275 1.00 0.62 N ATOM 232 CA VAL A 17 -1.320 6.413 0.246 1.00 0.65 C ATOM 233 C VAL A 17 -1.224 7.882 0.665 1.00 0.70 C ATOM 234 O VAL A 17 -0.816 8.731 -0.125 1.00 0.84 O ATOM 235 CB VAL A 17 -2.011 6.221 -1.104 1.00 0.64 C ATOM 236 CG1 VAL A 17 -1.129 6.722 -2.249 1.00 0.88 C ATOM 237 CG2 VAL A 17 -2.404 4.757 -1.315 1.00 0.90 C ATOM 0 H VAL A 17 -3.035 5.784 1.273 1.00 0.62 H new ATOM 0 HA VAL A 17 -0.302 6.040 0.131 1.00 0.65 H new ATOM 0 HB VAL A 17 -2.924 6.817 -1.100 1.00 0.64 H new ATOM 0 HG11 VAL A 17 -1.645 6.573 -3.198 1.00 0.88 H new ATOM 0 HG12 VAL A 17 -0.922 7.783 -2.111 1.00 0.88 H new ATOM 0 HG13 VAL A 17 -0.191 6.167 -2.255 1.00 0.88 H new ATOM 0 HG21 VAL A 17 -2.894 4.648 -2.283 1.00 0.90 H new ATOM 0 HG22 VAL A 17 -1.511 4.133 -1.288 1.00 0.90 H new ATOM 0 HG23 VAL A 17 -3.088 4.446 -0.525 1.00 0.90 H new ATOM 247 N ARG A 18 -1.610 8.136 1.907 1.00 0.68 N ATOM 248 CA ARG A 18 -1.573 9.487 2.440 1.00 0.75 C ATOM 249 C ARG A 18 -0.731 9.531 3.717 1.00 0.72 C ATOM 250 O ARG A 18 0.245 10.275 3.796 1.00 0.79 O ATOM 251 CB ARG A 18 -2.982 9.996 2.749 1.00 0.86 C ATOM 252 CG ARG A 18 -3.445 11.002 1.694 1.00 1.00 C ATOM 253 CD ARG A 18 -3.632 10.325 0.335 1.00 1.07 C ATOM 254 NE ARG A 18 -2.958 11.113 -0.721 1.00 1.23 N ATOM 255 CZ ARG A 18 -3.294 12.367 -1.053 1.00 1.66 C ATOM 256 NH1 ARG A 18 -4.299 12.982 -0.415 1.00 2.86 N ATOM 257 NH2 ARG A 18 -2.627 13.005 -2.024 1.00 1.72 N ATOM 0 H ARG A 18 -1.950 7.429 2.559 1.00 0.68 H new ATOM 0 HA ARG A 18 -1.125 10.130 1.683 1.00 0.75 H new ATOM 0 HB2 ARG A 18 -3.676 9.156 2.785 1.00 0.86 H new ATOM 0 HB3 ARG A 18 -2.996 10.464 3.733 1.00 0.86 H new ATOM 0 HG2 ARG A 18 -4.383 11.459 2.009 1.00 1.00 H new ATOM 0 HG3 ARG A 18 -2.713 11.805 1.606 1.00 1.00 H new ATOM 0 HD2 ARG A 18 -3.223 9.315 0.363 1.00 1.07 H new ATOM 0 HD3 ARG A 18 -4.694 10.232 0.109 1.00 1.07 H new ATOM 0 HE ARG A 18 -2.189 10.674 -1.228 1.00 1.23 H new ATOM 0 HH11 ARG A 18 -4.808 12.496 0.323 1.00 2.86 H new ATOM 0 HH12 ARG A 18 -4.555 13.937 -0.667 1.00 2.86 H new ATOM 0 HH21 ARG A 18 -1.863 12.536 -2.511 1.00 1.72 H new ATOM 0 HH22 ARG A 18 -2.883 13.960 -2.276 1.00 1.72 H new ATOM 271 N ALA A 19 -1.139 8.725 4.685 1.00 0.74 N ATOM 272 CA ALA A 19 -0.435 8.663 5.954 1.00 0.81 C ATOM 273 C ALA A 19 0.943 8.035 5.737 1.00 0.71 C ATOM 274 O ALA A 19 1.118 6.832 5.926 1.00 1.60 O ATOM 275 CB ALA A 19 -1.277 7.886 6.969 1.00 0.97 C ATOM 0 H ALA A 19 -1.949 8.109 4.616 1.00 0.74 H new ATOM 0 HA ALA A 19 -0.282 9.664 6.357 1.00 0.81 H new ATOM 0 HB1 ALA A 19 -0.748 7.840 7.921 1.00 0.97 H new ATOM 0 HB2 ALA A 19 -2.234 8.389 7.109 1.00 0.97 H new ATOM 0 HB3 ALA A 19 -1.450 6.875 6.600 1.00 0.97 H new ATOM 281 N CYS A 20 1.887 8.877 5.345 1.00 1.11 N ATOM 282 CA CYS A 20 3.245 8.420 5.100 1.00 0.91 C ATOM 283 C CYS A 20 4.134 9.647 4.891 1.00 1.02 C ATOM 284 O CYS A 20 4.119 10.255 3.823 1.00 1.20 O ATOM 285 CB CYS A 20 3.312 7.458 3.913 1.00 0.80 C ATOM 286 SG CYS A 20 4.974 6.772 3.574 1.00 0.72 S ATOM 0 H CYS A 20 1.739 9.874 5.191 1.00 1.11 H new ATOM 0 HA CYS A 20 3.603 7.856 5.961 1.00 0.91 H new ATOM 0 HB2 CYS A 20 2.623 6.632 4.093 1.00 0.80 H new ATOM 0 HB3 CYS A 20 2.960 7.978 3.022 1.00 0.80 H new ATOM 0 HG CYS A 20 5.182 5.741 4.339 1.00 0.72 H new ATOM 291 N PRO A 21 4.908 9.983 5.958 1.00 1.00 N ATOM 292 CA PRO A 21 5.803 11.127 5.902 1.00 1.18 C ATOM 293 C PRO A 21 7.041 10.814 5.058 1.00 1.17 C ATOM 294 O PRO A 21 7.527 11.670 4.322 1.00 1.55 O ATOM 295 CB PRO A 21 6.136 11.437 7.353 1.00 1.22 C ATOM 296 CG PRO A 21 5.794 10.181 8.137 1.00 1.05 C ATOM 297 CD PRO A 21 4.953 9.287 7.240 1.00 0.91 C ATOM 0 HA PRO A 21 5.350 11.992 5.417 1.00 1.18 H new ATOM 0 HB2 PRO A 21 7.190 11.693 7.466 1.00 1.22 H new ATOM 0 HB3 PRO A 21 5.561 12.290 7.712 1.00 1.22 H new ATOM 0 HG2 PRO A 21 6.703 9.665 8.447 1.00 1.05 H new ATOM 0 HG3 PRO A 21 5.246 10.435 9.045 1.00 1.05 H new ATOM 0 HD2 PRO A 21 5.399 8.298 7.138 1.00 0.91 H new ATOM 0 HD3 PRO A 21 3.952 9.145 7.649 1.00 0.91 H new ATOM 305 N LEU A 22 7.515 9.584 5.195 1.00 0.93 N ATOM 306 CA LEU A 22 8.686 9.147 4.454 1.00 1.03 C ATOM 307 C LEU A 22 8.332 9.029 2.970 1.00 1.09 C ATOM 308 O LEU A 22 9.208 9.109 2.110 1.00 1.84 O ATOM 309 CB LEU A 22 9.251 7.858 5.055 1.00 1.01 C ATOM 310 CG LEU A 22 10.268 8.035 6.184 1.00 1.05 C ATOM 311 CD1 LEU A 22 9.596 7.905 7.553 1.00 1.53 C ATOM 312 CD2 LEU A 22 11.437 7.061 6.026 1.00 1.61 C ATOM 0 H LEU A 22 7.109 8.877 5.808 1.00 0.93 H new ATOM 0 HA LEU A 22 9.484 9.886 4.534 1.00 1.03 H new ATOM 0 HB2 LEU A 22 8.420 7.261 5.431 1.00 1.01 H new ATOM 0 HB3 LEU A 22 9.720 7.283 4.257 1.00 1.01 H new ATOM 0 HG LEU A 22 10.677 9.043 6.120 1.00 1.05 H new ATOM 0 HD11 LEU A 22 10.341 8.035 8.338 1.00 1.53 H new ATOM 0 HD12 LEU A 22 8.825 8.669 7.654 1.00 1.53 H new ATOM 0 HD13 LEU A 22 9.142 6.918 7.643 1.00 1.53 H new ATOM 0 HD21 LEU A 22 12.145 7.208 6.841 1.00 1.61 H new ATOM 0 HD22 LEU A 22 11.063 6.037 6.050 1.00 1.61 H new ATOM 0 HD23 LEU A 22 11.936 7.243 5.074 1.00 1.61 H new ATOM 324 N ASP A 23 7.045 8.841 2.715 1.00 1.04 N ATOM 325 CA ASP A 23 6.564 8.711 1.350 1.00 1.15 C ATOM 326 C ASP A 23 7.216 7.491 0.698 1.00 1.11 C ATOM 327 O ASP A 23 8.253 7.610 0.049 1.00 1.58 O ATOM 328 CB ASP A 23 6.928 9.943 0.519 1.00 1.62 C ATOM 329 CG ASP A 23 6.438 9.913 -0.931 1.00 2.37 C ATOM 330 OD1 ASP A 23 5.249 9.576 -1.121 1.00 3.38 O ATOM 331 OD2 ASP A 23 7.264 10.226 -1.815 1.00 3.44 O ATOM 0 H ASP A 23 6.321 8.776 3.431 1.00 1.04 H new ATOM 0 HA ASP A 23 5.480 8.605 1.383 1.00 1.15 H new ATOM 0 HB2 ASP A 23 6.517 10.827 1.007 1.00 1.62 H new ATOM 0 HB3 ASP A 23 8.012 10.055 0.518 1.00 1.62 H new ATOM 336 N VAL A 24 6.579 6.345 0.893 1.00 0.81 N ATOM 337 CA VAL A 24 7.085 5.104 0.331 1.00 1.07 C ATOM 338 C VAL A 24 6.005 4.471 -0.549 1.00 1.11 C ATOM 339 O VAL A 24 6.297 3.980 -1.639 1.00 1.83 O ATOM 340 CB VAL A 24 7.561 4.178 1.453 1.00 1.18 C ATOM 341 CG1 VAL A 24 6.392 3.747 2.341 1.00 1.78 C ATOM 342 CG2 VAL A 24 8.296 2.963 0.885 1.00 2.27 C ATOM 0 H VAL A 24 5.718 6.250 1.432 1.00 0.81 H new ATOM 0 HA VAL A 24 7.950 5.296 -0.303 1.00 1.07 H new ATOM 0 HB VAL A 24 8.264 4.735 2.073 1.00 1.18 H new ATOM 0 HG11 VAL A 24 6.757 3.090 3.130 1.00 1.78 H new ATOM 0 HG12 VAL A 24 5.930 4.628 2.787 1.00 1.78 H new ATOM 0 HG13 VAL A 24 5.654 3.216 1.739 1.00 1.78 H new ATOM 0 HG21 VAL A 24 8.624 2.321 1.703 1.00 2.27 H new ATOM 0 HG22 VAL A 24 7.625 2.405 0.232 1.00 2.27 H new ATOM 0 HG23 VAL A 24 9.163 3.296 0.315 1.00 2.27 H new ATOM 352 N LEU A 25 4.780 4.502 -0.043 1.00 0.86 N ATOM 353 CA LEU A 25 3.657 3.937 -0.770 1.00 0.82 C ATOM 354 C LEU A 25 3.447 4.722 -2.067 1.00 0.80 C ATOM 355 O LEU A 25 3.161 5.918 -2.034 1.00 1.14 O ATOM 356 CB LEU A 25 2.415 3.882 0.122 1.00 0.84 C ATOM 357 CG LEU A 25 2.538 3.036 1.391 1.00 0.78 C ATOM 358 CD1 LEU A 25 2.657 3.923 2.632 1.00 1.00 C ATOM 359 CD2 LEU A 25 1.378 2.045 1.504 1.00 0.88 C ATOM 0 H LEU A 25 4.542 4.910 0.861 1.00 0.86 H new ATOM 0 HA LEU A 25 3.866 2.905 -1.051 1.00 0.82 H new ATOM 0 HB2 LEU A 25 2.155 4.900 0.412 1.00 0.84 H new ATOM 0 HB3 LEU A 25 1.584 3.496 -0.469 1.00 0.84 H new ATOM 0 HG LEU A 25 3.455 2.451 1.324 1.00 0.78 H new ATOM 0 HD11 LEU A 25 2.743 3.297 3.520 1.00 1.00 H new ATOM 0 HD12 LEU A 25 3.542 4.553 2.545 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.771 4.552 2.716 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.490 1.456 2.415 1.00 0.88 H new ATOM 0 HD22 LEU A 25 0.435 2.591 1.538 1.00 0.88 H new ATOM 0 HD23 LEU A 25 1.381 1.381 0.640 1.00 0.88 H new ATOM 371 N GLU A 26 3.597 4.017 -3.178 1.00 0.55 N ATOM 372 CA GLU A 26 3.428 4.633 -4.484 1.00 0.58 C ATOM 373 C GLU A 26 2.521 3.770 -5.364 1.00 0.45 C ATOM 374 O GLU A 26 1.892 2.830 -4.880 1.00 0.39 O ATOM 375 CB GLU A 26 4.782 4.870 -5.158 1.00 0.74 C ATOM 376 CG GLU A 26 5.688 5.732 -4.277 1.00 0.86 C ATOM 377 CD GLU A 26 5.507 7.217 -4.592 1.00 1.08 C ATOM 378 OE1 GLU A 26 4.335 7.630 -4.725 1.00 2.17 O ATOM 379 OE2 GLU A 26 6.546 7.907 -4.693 1.00 1.71 O ATOM 0 H GLU A 26 3.834 3.025 -3.202 1.00 0.55 H new ATOM 0 HA GLU A 26 2.952 5.604 -4.348 1.00 0.58 H new ATOM 0 HB2 GLU A 26 5.266 3.914 -5.358 1.00 0.74 H new ATOM 0 HB3 GLU A 26 4.633 5.359 -6.121 1.00 0.74 H new ATOM 0 HG2 GLU A 26 5.461 5.549 -3.227 1.00 0.86 H new ATOM 0 HG3 GLU A 26 6.729 5.448 -4.432 1.00 0.86 H new ATOM 386 N MET A 27 2.482 4.121 -6.641 1.00 0.54 N ATOM 387 CA MET A 27 1.663 3.390 -7.593 1.00 0.48 C ATOM 388 C MET A 27 2.480 2.313 -8.307 1.00 0.51 C ATOM 389 O MET A 27 3.612 2.560 -8.722 1.00 0.59 O ATOM 390 CB MET A 27 1.088 4.364 -8.624 1.00 0.56 C ATOM 391 CG MET A 27 2.205 5.026 -9.433 1.00 1.22 C ATOM 392 SD MET A 27 2.026 4.626 -11.163 1.00 2.05 S ATOM 393 CE MET A 27 2.163 6.257 -11.876 1.00 2.78 C ATOM 0 H MET A 27 3.004 4.902 -7.039 1.00 0.54 H new ATOM 0 HA MET A 27 0.854 2.903 -7.049 1.00 0.48 H new ATOM 0 HB2 MET A 27 0.413 3.833 -9.295 1.00 0.56 H new ATOM 0 HB3 MET A 27 0.498 5.128 -8.118 1.00 0.56 H new ATOM 0 HG2 MET A 27 2.173 6.107 -9.296 1.00 1.22 H new ATOM 0 HG3 MET A 27 3.176 4.688 -9.072 1.00 1.22 H new ATOM 0 HE1 MET A 27 2.072 6.189 -12.960 1.00 2.78 H new ATOM 0 HE2 MET A 27 1.369 6.893 -11.485 1.00 2.78 H new ATOM 0 HE3 MET A 27 3.131 6.686 -11.619 1.00 2.78 H new ATOM 403 N VAL A 28 1.876 1.140 -8.429 1.00 0.47 N ATOM 404 CA VAL A 28 2.534 0.023 -9.086 1.00 0.53 C ATOM 405 C VAL A 28 1.638 -0.503 -10.208 1.00 0.53 C ATOM 406 O VAL A 28 0.481 -0.099 -10.325 1.00 0.48 O ATOM 407 CB VAL A 28 2.897 -1.049 -8.057 1.00 0.53 C ATOM 408 CG1 VAL A 28 3.243 -0.419 -6.707 1.00 0.56 C ATOM 409 CG2 VAL A 28 1.769 -2.073 -7.912 1.00 0.54 C ATOM 0 H VAL A 28 0.938 0.939 -8.084 1.00 0.47 H new ATOM 0 HA VAL A 28 3.470 0.346 -9.543 1.00 0.53 H new ATOM 0 HB VAL A 28 3.782 -1.574 -8.417 1.00 0.53 H new ATOM 0 HG11 VAL A 28 3.497 -1.203 -5.994 1.00 0.56 H new ATOM 0 HG12 VAL A 28 4.093 0.253 -6.826 1.00 0.56 H new ATOM 0 HG13 VAL A 28 2.385 0.143 -6.337 1.00 0.56 H new ATOM 0 HG21 VAL A 28 2.052 -2.824 -7.175 1.00 0.54 H new ATOM 0 HG22 VAL A 28 0.860 -1.569 -7.585 1.00 0.54 H new ATOM 0 HG23 VAL A 28 1.591 -2.557 -8.873 1.00 0.54 H new ATOM 419 N PRO A 29 2.219 -1.420 -11.027 1.00 0.61 N ATOM 420 CA PRO A 29 1.485 -2.006 -12.135 1.00 0.66 C ATOM 421 C PRO A 29 0.475 -3.041 -11.638 1.00 0.62 C ATOM 422 O PRO A 29 0.856 -4.075 -11.092 1.00 0.64 O ATOM 423 CB PRO A 29 2.551 -2.604 -13.040 1.00 0.78 C ATOM 424 CG PRO A 29 3.798 -2.740 -12.182 1.00 0.80 C ATOM 425 CD PRO A 29 3.586 -1.921 -10.918 1.00 0.70 C ATOM 0 HA PRO A 29 0.886 -1.274 -12.676 1.00 0.66 H new ATOM 0 HB2 PRO A 29 2.236 -3.573 -13.427 1.00 0.78 H new ATOM 0 HB3 PRO A 29 2.737 -1.962 -13.901 1.00 0.78 H new ATOM 0 HG2 PRO A 29 3.978 -3.786 -11.933 1.00 0.80 H new ATOM 0 HG3 PRO A 29 4.675 -2.386 -12.724 1.00 0.80 H new ATOM 0 HD2 PRO A 29 3.714 -2.532 -10.024 1.00 0.70 H new ATOM 0 HD3 PRO A 29 4.303 -1.103 -10.851 1.00 0.70 H new ATOM 433 N TRP A 30 -0.797 -2.726 -11.845 1.00 0.59 N ATOM 434 CA TRP A 30 -1.865 -3.616 -11.424 1.00 0.58 C ATOM 435 C TRP A 30 -2.866 -3.730 -12.575 1.00 0.71 C ATOM 436 O TRP A 30 -2.732 -3.046 -13.589 1.00 1.21 O ATOM 437 CB TRP A 30 -2.504 -3.128 -10.122 1.00 0.46 C ATOM 438 CG TRP A 30 -3.646 -4.013 -9.619 1.00 0.48 C ATOM 439 CD1 TRP A 30 -4.924 -3.670 -9.408 1.00 0.51 C ATOM 440 CD2 TRP A 30 -3.561 -5.412 -9.273 1.00 0.51 C ATOM 441 NE1 TRP A 30 -5.667 -4.740 -8.951 1.00 0.55 N ATOM 442 CE2 TRP A 30 -4.811 -5.833 -8.866 1.00 0.55 C ATOM 443 CE3 TRP A 30 -2.464 -6.291 -9.300 1.00 0.53 C ATOM 444 CZ2 TRP A 30 -5.083 -7.144 -8.457 1.00 0.60 C ATOM 445 CZ3 TRP A 30 -2.753 -7.598 -8.889 1.00 0.59 C ATOM 446 CH2 TRP A 30 -4.005 -8.038 -8.477 1.00 0.61 C ATOM 0 H TRP A 30 -1.110 -1.868 -12.298 1.00 0.59 H new ATOM 0 HA TRP A 30 -1.475 -4.609 -11.202 1.00 0.58 H new ATOM 0 HB2 TRP A 30 -1.735 -3.071 -9.351 1.00 0.46 H new ATOM 0 HB3 TRP A 30 -2.881 -2.116 -10.271 1.00 0.46 H new ATOM 0 HD1 TRP A 30 -5.323 -2.680 -9.575 1.00 0.51 H new ATOM 0 HE1 TRP A 30 -6.660 -4.731 -8.719 1.00 0.55 H new ATOM 0 HE3 TRP A 30 -1.477 -5.983 -9.613 1.00 0.53 H new ATOM 0 HZ2 TRP A 30 -6.070 -7.449 -8.143 1.00 0.60 H new ATOM 0 HZ3 TRP A 30 -1.945 -8.315 -8.892 1.00 0.59 H new ATOM 0 HH2 TRP A 30 -4.146 -9.065 -8.174 1.00 0.61 H new ATOM 457 N ASP A 31 -3.847 -4.599 -12.381 1.00 0.83 N ATOM 458 CA ASP A 31 -4.870 -4.812 -13.390 1.00 0.90 C ATOM 459 C ASP A 31 -6.225 -5.002 -12.705 1.00 1.04 C ATOM 460 O ASP A 31 -6.853 -6.051 -12.845 1.00 1.91 O ATOM 461 CB ASP A 31 -4.577 -6.065 -14.217 1.00 0.85 C ATOM 462 CG ASP A 31 -5.114 -6.035 -15.650 1.00 1.08 C ATOM 463 OD1 ASP A 31 -5.994 -5.186 -15.909 1.00 2.05 O ATOM 464 OD2 ASP A 31 -4.631 -6.862 -16.453 1.00 1.71 O ATOM 0 H ASP A 31 -3.955 -5.164 -11.539 1.00 0.83 H new ATOM 0 HA ASP A 31 -4.881 -3.942 -14.047 1.00 0.90 H new ATOM 0 HB2 ASP A 31 -3.498 -6.214 -14.253 1.00 0.85 H new ATOM 0 HB3 ASP A 31 -5.001 -6.928 -13.704 1.00 0.85 H new ATOM 469 N GLY A 32 -6.636 -3.973 -11.980 1.00 0.75 N ATOM 470 CA GLY A 32 -7.904 -4.014 -11.273 1.00 0.75 C ATOM 471 C GLY A 32 -8.453 -2.603 -11.047 1.00 0.79 C ATOM 472 O GLY A 32 -9.665 -2.396 -11.057 1.00 0.83 O ATOM 0 H GLY A 32 -6.113 -3.105 -11.867 1.00 0.75 H new ATOM 0 HA2 GLY A 32 -8.624 -4.601 -11.844 1.00 0.75 H new ATOM 0 HA3 GLY A 32 -7.773 -4.515 -10.314 1.00 0.75 H new ATOM 476 N CYS A 33 -7.534 -1.670 -10.849 1.00 0.81 N ATOM 477 CA CYS A 33 -7.909 -0.286 -10.621 1.00 0.86 C ATOM 478 C CYS A 33 -8.335 0.323 -11.958 1.00 0.87 C ATOM 479 O CYS A 33 -8.181 -0.303 -13.006 1.00 0.94 O ATOM 480 CB CYS A 33 -6.776 0.508 -9.967 1.00 0.89 C ATOM 481 SG CYS A 33 -7.409 1.420 -8.513 1.00 1.16 S ATOM 0 H CYS A 33 -6.529 -1.846 -10.842 1.00 0.81 H new ATOM 0 HA CYS A 33 -8.744 -0.244 -9.921 1.00 0.86 H new ATOM 0 HB2 CYS A 33 -5.976 -0.167 -9.663 1.00 0.89 H new ATOM 0 HB3 CYS A 33 -6.348 1.206 -10.686 1.00 0.89 H new ATOM 0 HG CYS A 33 -6.439 2.089 -7.964 1.00 1.16 H new ATOM 487 N LYS A 34 -8.862 1.536 -11.879 1.00 0.83 N ATOM 488 CA LYS A 34 -9.310 2.237 -13.070 1.00 0.86 C ATOM 489 C LYS A 34 -8.101 2.567 -13.948 1.00 0.83 C ATOM 490 O LYS A 34 -8.234 2.718 -15.161 1.00 0.87 O ATOM 491 CB LYS A 34 -10.147 3.460 -12.690 1.00 0.89 C ATOM 492 CG LYS A 34 -11.606 3.278 -13.111 1.00 1.09 C ATOM 493 CD LYS A 34 -12.232 4.617 -13.510 1.00 2.04 C ATOM 494 CE LYS A 34 -11.914 4.957 -14.968 1.00 2.53 C ATOM 495 NZ LYS A 34 -12.300 6.354 -15.269 1.00 3.67 N ATOM 0 H LYS A 34 -8.989 2.051 -11.008 1.00 0.83 H new ATOM 0 HA LYS A 34 -9.969 1.601 -13.661 1.00 0.86 H new ATOM 0 HB2 LYS A 34 -10.093 3.622 -11.613 1.00 0.89 H new ATOM 0 HB3 LYS A 34 -9.735 4.349 -13.167 1.00 0.89 H new ATOM 0 HG2 LYS A 34 -11.663 2.582 -13.948 1.00 1.09 H new ATOM 0 HG3 LYS A 34 -12.173 2.837 -12.291 1.00 1.09 H new ATOM 0 HD2 LYS A 34 -13.312 4.574 -13.370 1.00 2.04 H new ATOM 0 HD3 LYS A 34 -11.857 5.406 -12.858 1.00 2.04 H new ATOM 0 HE2 LYS A 34 -10.849 4.819 -15.156 1.00 2.53 H new ATOM 0 HE3 LYS A 34 -12.446 4.275 -15.631 1.00 2.53 H new ATOM 0 HZ1 LYS A 34 -12.078 6.569 -16.262 1.00 3.67 H new ATOM 0 HZ2 LYS A 34 -13.320 6.474 -15.108 1.00 3.67 H new ATOM 0 HZ3 LYS A 34 -11.773 7.001 -14.648 1.00 3.67 H new ATOM 509 N ALA A 35 -6.950 2.670 -13.300 1.00 0.77 N ATOM 510 CA ALA A 35 -5.719 2.979 -14.006 1.00 0.76 C ATOM 511 C ALA A 35 -4.779 1.773 -13.938 1.00 0.76 C ATOM 512 O ALA A 35 -3.566 1.919 -14.076 1.00 0.78 O ATOM 513 CB ALA A 35 -5.092 4.241 -13.411 1.00 0.73 C ATOM 0 H ALA A 35 -6.844 2.545 -12.293 1.00 0.77 H new ATOM 0 HA ALA A 35 -5.921 3.180 -15.058 1.00 0.76 H new ATOM 0 HB1 ALA A 35 -4.168 4.473 -13.941 1.00 0.73 H new ATOM 0 HB2 ALA A 35 -5.787 5.075 -13.512 1.00 0.73 H new ATOM 0 HB3 ALA A 35 -4.873 4.076 -12.356 1.00 0.73 H new ATOM 519 N GLY A 36 -5.377 0.610 -13.726 1.00 0.75 N ATOM 520 CA GLY A 36 -4.609 -0.620 -13.638 1.00 0.76 C ATOM 521 C GLY A 36 -3.301 -0.397 -12.876 1.00 0.65 C ATOM 522 O GLY A 36 -2.227 -0.749 -13.362 1.00 0.68 O ATOM 0 H GLY A 36 -6.384 0.494 -13.613 1.00 0.75 H new ATOM 0 HA2 GLY A 36 -5.200 -1.387 -13.137 1.00 0.76 H new ATOM 0 HA3 GLY A 36 -4.392 -0.990 -14.640 1.00 0.76 H new ATOM 526 N GLN A 37 -3.434 0.188 -11.695 1.00 0.58 N ATOM 527 CA GLN A 37 -2.276 0.463 -10.861 1.00 0.50 C ATOM 528 C GLN A 37 -2.658 0.391 -9.382 1.00 0.42 C ATOM 529 O GLN A 37 -3.518 1.140 -8.921 1.00 0.46 O ATOM 530 CB GLN A 37 -1.665 1.823 -11.203 1.00 0.55 C ATOM 531 CG GLN A 37 -2.726 2.925 -11.176 1.00 0.58 C ATOM 532 CD GLN A 37 -2.459 3.916 -10.042 1.00 0.56 C ATOM 533 OE1 GLN A 37 -1.588 4.767 -10.120 1.00 0.61 O ATOM 534 NE2 GLN A 37 -3.253 3.760 -8.988 1.00 0.52 N ATOM 0 H GLN A 37 -4.326 0.479 -11.295 1.00 0.58 H new ATOM 0 HA GLN A 37 -1.521 -0.298 -11.059 1.00 0.50 H new ATOM 0 HB2 GLN A 37 -0.873 2.059 -10.492 1.00 0.55 H new ATOM 0 HB3 GLN A 37 -1.205 1.781 -12.190 1.00 0.55 H new ATOM 0 HG2 GLN A 37 -2.732 3.452 -12.130 1.00 0.58 H new ATOM 0 HG3 GLN A 37 -3.713 2.481 -11.051 1.00 0.58 H new ATOM 0 HE21 GLN A 37 -3.962 3.027 -8.988 1.00 0.52 H new ATOM 0 HE22 GLN A 37 -3.153 4.373 -8.179 1.00 0.52 H new ATOM 543 N ILE A 38 -2.000 -0.519 -8.678 1.00 0.37 N ATOM 544 CA ILE A 38 -2.260 -0.700 -7.259 1.00 0.36 C ATOM 545 C ILE A 38 -1.228 0.088 -6.451 1.00 0.35 C ATOM 546 O ILE A 38 -0.057 0.147 -6.823 1.00 0.37 O ATOM 547 CB ILE A 38 -2.310 -2.188 -6.909 1.00 0.39 C ATOM 548 CG1 ILE A 38 -3.141 -2.427 -5.646 1.00 0.59 C ATOM 549 CG2 ILE A 38 -0.901 -2.769 -6.787 1.00 0.50 C ATOM 550 CD1 ILE A 38 -4.500 -3.040 -5.991 1.00 0.60 C ATOM 0 H ILE A 38 -1.287 -1.139 -9.063 1.00 0.37 H new ATOM 0 HA ILE A 38 -3.241 -0.302 -6.998 1.00 0.36 H new ATOM 0 HB ILE A 38 -2.806 -2.715 -7.724 1.00 0.39 H new ATOM 0 HG12 ILE A 38 -2.600 -3.090 -4.971 1.00 0.59 H new ATOM 0 HG13 ILE A 38 -3.287 -1.484 -5.119 1.00 0.59 H new ATOM 0 HG21 ILE A 38 -0.965 -3.828 -6.538 1.00 0.50 H new ATOM 0 HG22 ILE A 38 -0.375 -2.650 -7.734 1.00 0.50 H new ATOM 0 HG23 ILE A 38 -0.357 -2.243 -6.002 1.00 0.50 H new ATOM 0 HD11 ILE A 38 -5.070 -3.199 -5.076 1.00 0.60 H new ATOM 0 HD12 ILE A 38 -5.048 -2.364 -6.647 1.00 0.60 H new ATOM 0 HD13 ILE A 38 -4.351 -3.994 -6.497 1.00 0.60 H new ATOM 562 N ALA A 39 -1.698 0.675 -5.361 1.00 0.42 N ATOM 563 CA ALA A 39 -0.830 1.457 -4.498 1.00 0.44 C ATOM 564 C ALA A 39 -0.062 0.516 -3.567 1.00 0.46 C ATOM 565 O ALA A 39 -0.625 -0.015 -2.611 1.00 0.51 O ATOM 566 CB ALA A 39 -1.665 2.484 -3.729 1.00 0.50 C ATOM 0 H ALA A 39 -2.670 0.625 -5.055 1.00 0.42 H new ATOM 0 HA ALA A 39 -0.098 2.008 -5.088 1.00 0.44 H new ATOM 0 HB1 ALA A 39 -1.014 3.071 -3.081 1.00 0.50 H new ATOM 0 HB2 ALA A 39 -2.167 3.146 -4.434 1.00 0.50 H new ATOM 0 HB3 ALA A 39 -2.409 1.967 -3.123 1.00 0.50 H new ATOM 572 N SER A 40 1.213 0.338 -3.879 1.00 0.49 N ATOM 573 CA SER A 40 2.065 -0.529 -3.084 1.00 0.54 C ATOM 574 C SER A 40 3.414 0.148 -2.834 1.00 0.44 C ATOM 575 O SER A 40 3.601 1.313 -3.180 1.00 0.48 O ATOM 576 CB SER A 40 2.269 -1.881 -3.771 1.00 0.69 C ATOM 577 OG SER A 40 1.234 -2.806 -3.446 1.00 1.06 O ATOM 0 H SER A 40 1.677 0.780 -4.673 1.00 0.49 H new ATOM 0 HA SER A 40 1.573 -0.708 -2.128 1.00 0.54 H new ATOM 0 HB2 SER A 40 2.301 -1.738 -4.851 1.00 0.69 H new ATOM 0 HB3 SER A 40 3.233 -2.296 -3.475 1.00 0.69 H new ATOM 0 HG SER A 40 1.399 -3.656 -3.905 1.00 1.06 H new ATOM 583 N SER A 41 4.319 -0.611 -2.234 1.00 0.53 N ATOM 584 CA SER A 41 5.646 -0.099 -1.934 1.00 0.53 C ATOM 585 C SER A 41 6.694 -0.842 -2.764 1.00 0.76 C ATOM 586 O SER A 41 7.198 -1.883 -2.347 1.00 1.31 O ATOM 587 CB SER A 41 5.960 -0.228 -0.442 1.00 0.81 C ATOM 588 OG SER A 41 5.473 0.883 0.305 1.00 1.78 O ATOM 0 H SER A 41 4.160 -1.577 -1.947 1.00 0.53 H new ATOM 0 HA SER A 41 5.672 0.959 -2.193 1.00 0.53 H new ATOM 0 HB2 SER A 41 5.517 -1.146 -0.057 1.00 0.81 H new ATOM 0 HB3 SER A 41 7.038 -0.312 -0.305 1.00 0.81 H new ATOM 0 HG SER A 41 5.692 0.761 1.252 1.00 1.78 H new ATOM 594 N PRO A 42 6.999 -0.263 -3.957 1.00 0.73 N ATOM 595 CA PRO A 42 7.978 -0.858 -4.849 1.00 1.02 C ATOM 596 C PRO A 42 9.401 -0.629 -4.334 1.00 0.90 C ATOM 597 O PRO A 42 10.130 -1.583 -4.069 1.00 1.42 O ATOM 598 CB PRO A 42 7.725 -0.210 -6.200 1.00 1.41 C ATOM 599 CG PRO A 42 6.929 1.053 -5.914 1.00 1.53 C ATOM 600 CD PRO A 42 6.421 0.971 -4.484 1.00 1.09 C ATOM 0 HA PRO A 42 7.880 -1.941 -4.917 1.00 1.02 H new ATOM 0 HB2 PRO A 42 8.663 0.025 -6.702 1.00 1.41 H new ATOM 0 HB3 PRO A 42 7.171 -0.880 -6.857 1.00 1.41 H new ATOM 0 HG2 PRO A 42 7.554 1.936 -6.047 1.00 1.53 H new ATOM 0 HG3 PRO A 42 6.095 1.145 -6.610 1.00 1.53 H new ATOM 0 HD2 PRO A 42 6.736 1.837 -3.901 1.00 1.09 H new ATOM 0 HD3 PRO A 42 5.332 0.944 -4.451 1.00 1.09 H new ATOM 608 N ARG A 43 9.752 0.642 -4.209 1.00 0.87 N ATOM 609 CA ARG A 43 11.075 1.010 -3.730 1.00 1.37 C ATOM 610 C ARG A 43 11.046 1.240 -2.217 1.00 1.33 C ATOM 611 O ARG A 43 10.986 2.381 -1.761 1.00 2.39 O ATOM 612 CB ARG A 43 11.579 2.276 -4.423 1.00 1.85 C ATOM 613 CG ARG A 43 11.399 2.181 -5.939 1.00 1.97 C ATOM 614 CD ARG A 43 12.491 1.311 -6.567 1.00 1.74 C ATOM 615 NE ARG A 43 11.956 -0.036 -6.865 1.00 1.88 N ATOM 616 CZ ARG A 43 11.060 -0.292 -7.828 1.00 2.74 C ATOM 617 NH1 ARG A 43 10.593 0.705 -8.590 1.00 3.85 N ATOM 618 NH2 ARG A 43 10.632 -1.546 -8.027 1.00 3.14 N ATOM 0 H ARG A 43 9.144 1.430 -4.431 1.00 0.87 H new ATOM 0 HA ARG A 43 11.753 0.189 -3.963 1.00 1.37 H new ATOM 0 HB2 ARG A 43 11.038 3.143 -4.043 1.00 1.85 H new ATOM 0 HB3 ARG A 43 12.632 2.429 -4.187 1.00 1.85 H new ATOM 0 HG2 ARG A 43 10.419 1.762 -6.167 1.00 1.97 H new ATOM 0 HG3 ARG A 43 11.428 3.179 -6.376 1.00 1.97 H new ATOM 0 HD2 ARG A 43 12.857 1.777 -7.482 1.00 1.74 H new ATOM 0 HD3 ARG A 43 13.340 1.232 -5.888 1.00 1.74 H new ATOM 0 HE ARG A 43 12.290 -0.818 -6.302 1.00 1.88 H new ATOM 0 HH11 ARG A 43 10.919 1.659 -8.437 1.00 3.85 H new ATOM 0 HH12 ARG A 43 9.911 0.510 -9.323 1.00 3.85 H new ATOM 0 HH21 ARG A 43 10.988 -2.305 -7.446 1.00 3.14 H new ATOM 0 HH22 ARG A 43 9.950 -1.742 -8.760 1.00 3.14 H new ATOM 632 N THR A 44 11.091 0.139 -1.482 1.00 0.79 N ATOM 633 CA THR A 44 11.072 0.207 -0.031 1.00 0.75 C ATOM 634 C THR A 44 12.489 0.398 0.513 1.00 0.88 C ATOM 635 O THR A 44 12.806 -0.068 1.606 1.00 1.11 O ATOM 636 CB THR A 44 10.384 -1.055 0.493 1.00 0.83 C ATOM 637 OG1 THR A 44 9.127 -1.070 -0.180 1.00 0.98 O ATOM 638 CG2 THR A 44 10.014 -0.950 1.973 1.00 0.93 C ATOM 0 H THR A 44 11.141 -0.805 -1.864 1.00 0.79 H new ATOM 0 HA THR A 44 10.506 1.071 0.317 1.00 0.75 H new ATOM 0 HB THR A 44 11.039 -1.913 0.344 1.00 0.83 H new ATOM 0 HG1 THR A 44 8.615 -1.858 0.100 1.00 0.98 H new ATOM 0 HG21 THR A 44 9.529 -1.872 2.293 1.00 0.93 H new ATOM 0 HG22 THR A 44 10.916 -0.791 2.563 1.00 0.93 H new ATOM 0 HG23 THR A 44 9.333 -0.112 2.119 1.00 0.93 H new ATOM 646 N GLU A 45 13.305 1.083 -0.275 1.00 0.95 N ATOM 647 CA GLU A 45 14.680 1.340 0.114 1.00 1.19 C ATOM 648 C GLU A 45 14.723 2.117 1.432 1.00 1.30 C ATOM 649 O GLU A 45 15.766 2.193 2.077 1.00 1.41 O ATOM 650 CB GLU A 45 15.430 2.090 -0.989 1.00 1.42 C ATOM 651 CG GLU A 45 14.921 3.527 -1.119 1.00 1.63 C ATOM 652 CD GLU A 45 15.878 4.373 -1.962 1.00 1.99 C ATOM 653 OE1 GLU A 45 17.017 4.579 -1.492 1.00 3.15 O ATOM 654 OE2 GLU A 45 15.447 4.794 -3.058 1.00 2.03 O ATOM 0 H GLU A 45 13.039 1.468 -1.181 1.00 0.95 H new ATOM 0 HA GLU A 45 15.180 0.383 0.263 1.00 1.19 H new ATOM 0 HB2 GLU A 45 16.497 2.097 -0.768 1.00 1.42 H new ATOM 0 HB3 GLU A 45 15.305 1.569 -1.938 1.00 1.42 H new ATOM 0 HG2 GLU A 45 13.932 3.526 -1.576 1.00 1.63 H new ATOM 0 HG3 GLU A 45 14.814 3.970 -0.129 1.00 1.63 H new ATOM 661 N ASP A 46 13.576 2.674 1.791 1.00 1.34 N ATOM 662 CA ASP A 46 13.469 3.441 3.019 1.00 1.56 C ATOM 663 C ASP A 46 12.337 2.871 3.876 1.00 1.46 C ATOM 664 O ASP A 46 12.025 1.685 3.787 1.00 2.55 O ATOM 665 CB ASP A 46 13.147 4.908 2.726 1.00 1.82 C ATOM 666 CG ASP A 46 13.894 5.921 3.596 1.00 2.65 C ATOM 667 OD1 ASP A 46 13.978 5.668 4.817 1.00 4.13 O ATOM 668 OD2 ASP A 46 14.367 6.925 3.019 1.00 2.65 O ATOM 0 H ASP A 46 12.712 2.609 1.252 1.00 1.34 H new ATOM 0 HA ASP A 46 14.425 3.378 3.539 1.00 1.56 H new ATOM 0 HB2 ASP A 46 13.375 5.112 1.680 1.00 1.82 H new ATOM 0 HB3 ASP A 46 12.076 5.062 2.855 1.00 1.82 H new ATOM 673 N CYS A 47 11.752 3.743 4.685 1.00 0.98 N ATOM 674 CA CYS A 47 10.661 3.341 5.557 1.00 0.81 C ATOM 675 C CYS A 47 11.230 2.434 6.650 1.00 1.13 C ATOM 676 O CYS A 47 12.102 1.608 6.386 1.00 1.29 O ATOM 677 CB CYS A 47 9.537 2.657 4.777 1.00 0.70 C ATOM 678 SG CYS A 47 8.261 1.854 5.814 1.00 0.96 S ATOM 0 H CYS A 47 12.013 4.727 4.755 1.00 0.98 H new ATOM 0 HA CYS A 47 10.213 4.223 6.014 1.00 0.81 H new ATOM 0 HB2 CYS A 47 9.054 3.397 4.139 1.00 0.70 H new ATOM 0 HB3 CYS A 47 9.975 1.907 4.119 1.00 0.70 H new ATOM 0 HG CYS A 47 7.360 1.310 5.050 1.00 0.96 H new ATOM 683 N VAL A 48 10.712 2.619 7.856 1.00 1.52 N ATOM 684 CA VAL A 48 11.157 1.828 8.991 1.00 1.96 C ATOM 685 C VAL A 48 10.026 1.737 10.018 1.00 1.89 C ATOM 686 O VAL A 48 10.269 1.810 11.221 1.00 2.18 O ATOM 687 CB VAL A 48 12.444 2.421 9.568 1.00 2.34 C ATOM 688 CG1 VAL A 48 13.596 2.312 8.568 1.00 2.94 C ATOM 689 CG2 VAL A 48 12.232 3.872 10.004 1.00 3.10 C ATOM 0 H VAL A 48 9.989 3.305 8.072 1.00 1.52 H new ATOM 0 HA VAL A 48 11.395 0.811 8.680 1.00 1.96 H new ATOM 0 HB VAL A 48 12.712 1.841 10.451 1.00 2.34 H new ATOM 0 HG11 VAL A 48 14.498 2.741 9.004 1.00 2.94 H new ATOM 0 HG12 VAL A 48 13.772 1.263 8.329 1.00 2.94 H new ATOM 0 HG13 VAL A 48 13.340 2.854 7.658 1.00 2.94 H new ATOM 0 HG21 VAL A 48 13.162 4.269 10.410 1.00 3.10 H new ATOM 0 HG22 VAL A 48 11.927 4.469 9.145 1.00 3.10 H new ATOM 0 HG23 VAL A 48 11.456 3.913 10.768 1.00 3.10 H new ATOM 699 N GLY A 49 8.815 1.579 9.504 1.00 1.83 N ATOM 700 CA GLY A 49 7.647 1.477 10.362 1.00 2.09 C ATOM 701 C GLY A 49 7.587 2.645 11.348 1.00 1.63 C ATOM 702 O GLY A 49 8.033 2.523 12.488 1.00 1.69 O ATOM 0 H GLY A 49 8.618 1.519 8.505 1.00 1.83 H new ATOM 0 HA2 GLY A 49 6.744 1.464 9.752 1.00 2.09 H new ATOM 0 HA3 GLY A 49 7.675 0.535 10.910 1.00 2.09 H new ATOM 706 N CYS A 50 7.031 3.750 10.873 1.00 1.41 N ATOM 707 CA CYS A 50 6.908 4.939 11.699 1.00 1.20 C ATOM 708 C CYS A 50 5.510 4.947 12.323 1.00 1.60 C ATOM 709 O CYS A 50 4.994 6.003 12.686 1.00 2.94 O ATOM 710 CB CYS A 50 7.182 6.215 10.900 1.00 1.13 C ATOM 711 SG CYS A 50 5.858 6.687 9.730 1.00 1.03 S ATOM 0 H CYS A 50 6.661 3.847 9.927 1.00 1.41 H new ATOM 0 HA CYS A 50 7.659 4.915 12.489 1.00 1.20 H new ATOM 0 HB2 CYS A 50 7.340 7.037 11.598 1.00 1.13 H new ATOM 0 HB3 CYS A 50 8.110 6.086 10.343 1.00 1.13 H new ATOM 0 HG CYS A 50 5.696 7.977 9.756 1.00 1.03 H new ATOM 716 N LYS A 51 4.938 3.757 12.429 1.00 1.74 N ATOM 717 CA LYS A 51 3.611 3.613 13.003 1.00 2.00 C ATOM 718 C LYS A 51 2.720 4.756 12.509 1.00 1.48 C ATOM 719 O LYS A 51 2.421 5.683 13.260 1.00 2.07 O ATOM 720 CB LYS A 51 3.694 3.514 14.527 1.00 2.75 C ATOM 721 CG LYS A 51 2.891 2.317 15.042 1.00 3.71 C ATOM 722 CD LYS A 51 3.606 1.641 16.214 1.00 4.63 C ATOM 723 CE LYS A 51 4.003 0.206 15.860 1.00 5.77 C ATOM 724 NZ LYS A 51 4.289 -0.571 17.086 1.00 7.15 N ATOM 0 H LYS A 51 5.369 2.883 12.127 1.00 1.74 H new ATOM 0 HA LYS A 51 3.151 2.682 12.671 1.00 2.00 H new ATOM 0 HB2 LYS A 51 4.736 3.417 14.833 1.00 2.75 H new ATOM 0 HB3 LYS A 51 3.314 4.432 14.976 1.00 2.75 H new ATOM 0 HG2 LYS A 51 1.901 2.647 15.357 1.00 3.71 H new ATOM 0 HG3 LYS A 51 2.746 1.598 14.236 1.00 3.71 H new ATOM 0 HD2 LYS A 51 4.495 2.213 16.481 1.00 4.63 H new ATOM 0 HD3 LYS A 51 2.955 1.637 17.088 1.00 4.63 H new ATOM 0 HE2 LYS A 51 3.200 -0.272 15.299 1.00 5.77 H new ATOM 0 HE3 LYS A 51 4.881 0.214 15.215 1.00 5.77 H new ATOM 0 HZ1 LYS A 51 4.557 -1.542 16.827 1.00 7.15 H new ATOM 0 HZ2 LYS A 51 5.070 -0.123 17.606 1.00 7.15 H new ATOM 0 HZ3 LYS A 51 3.441 -0.594 17.688 1.00 7.15 H new ATOM 738 N ARG A 52 2.321 4.651 11.250 1.00 1.08 N ATOM 739 CA ARG A 52 1.470 5.663 10.648 1.00 1.29 C ATOM 740 C ARG A 52 0.495 5.019 9.660 1.00 1.34 C ATOM 741 O ARG A 52 -0.695 5.329 9.665 1.00 2.38 O ATOM 742 CB ARG A 52 2.304 6.717 9.916 1.00 1.90 C ATOM 743 CG ARG A 52 1.639 8.093 9.996 1.00 2.76 C ATOM 744 CD ARG A 52 2.245 8.931 11.122 1.00 3.04 C ATOM 745 NE ARG A 52 1.203 9.273 12.117 1.00 3.51 N ATOM 746 CZ ARG A 52 0.195 10.126 11.885 1.00 4.40 C ATOM 747 NH1 ARG A 52 0.088 10.729 10.694 1.00 5.21 N ATOM 748 NH2 ARG A 52 -0.704 10.376 12.847 1.00 5.05 N ATOM 0 H ARG A 52 2.571 3.881 10.630 1.00 1.08 H new ATOM 0 HA ARG A 52 0.912 6.147 11.450 1.00 1.29 H new ATOM 0 HB2 ARG A 52 3.301 6.765 10.353 1.00 1.90 H new ATOM 0 HB3 ARG A 52 2.427 6.428 8.872 1.00 1.90 H new ATOM 0 HG2 ARG A 52 1.758 8.614 9.046 1.00 2.76 H new ATOM 0 HG3 ARG A 52 0.568 7.974 10.162 1.00 2.76 H new ATOM 0 HD2 ARG A 52 3.052 8.379 11.604 1.00 3.04 H new ATOM 0 HD3 ARG A 52 2.682 9.842 10.713 1.00 3.04 H new ATOM 0 HE ARG A 52 1.255 8.832 13.035 1.00 3.51 H new ATOM 0 HH11 ARG A 52 0.774 10.539 9.963 1.00 5.21 H new ATOM 0 HH12 ARG A 52 -0.679 11.378 10.518 1.00 5.21 H new ATOM 0 HH21 ARG A 52 -0.621 9.918 13.754 1.00 5.05 H new ATOM 0 HH22 ARG A 52 -1.471 11.025 12.672 1.00 5.05 H new ATOM 762 N CYS A 53 1.037 4.133 8.837 1.00 0.88 N ATOM 763 CA CYS A 53 0.229 3.441 7.846 1.00 0.69 C ATOM 764 C CYS A 53 -0.419 2.229 8.515 1.00 0.88 C ATOM 765 O CYS A 53 -0.318 1.110 8.014 1.00 1.99 O ATOM 766 CB CYS A 53 1.055 3.043 6.621 1.00 0.72 C ATOM 767 SG CYS A 53 2.597 2.134 6.998 1.00 0.92 S ATOM 0 H CYS A 53 2.025 3.878 8.836 1.00 0.88 H new ATOM 0 HA CYS A 53 -0.549 4.109 7.477 1.00 0.69 H new ATOM 0 HB2 CYS A 53 0.437 2.427 5.968 1.00 0.72 H new ATOM 0 HB3 CYS A 53 1.308 3.944 6.063 1.00 0.72 H new ATOM 0 HG CYS A 53 3.213 1.847 5.890 1.00 0.92 H new ATOM 772 N GLU A 54 -1.072 2.491 9.639 1.00 1.20 N ATOM 773 CA GLU A 54 -1.737 1.435 10.383 1.00 1.23 C ATOM 774 C GLU A 54 -3.135 1.185 9.813 1.00 1.18 C ATOM 775 O GLU A 54 -4.135 1.401 10.496 1.00 1.68 O ATOM 776 CB GLU A 54 -1.803 1.773 11.873 1.00 1.48 C ATOM 777 CG GLU A 54 -1.994 0.509 12.714 1.00 2.09 C ATOM 778 CD GLU A 54 -2.297 0.860 14.172 1.00 2.57 C ATOM 779 OE1 GLU A 54 -1.633 1.788 14.681 1.00 2.95 O ATOM 780 OE2 GLU A 54 -3.185 0.193 14.744 1.00 3.53 O ATOM 0 H GLU A 54 -1.154 3.420 10.052 1.00 1.20 H new ATOM 0 HA GLU A 54 -1.155 0.520 10.278 1.00 1.23 H new ATOM 0 HB2 GLU A 54 -0.887 2.280 12.175 1.00 1.48 H new ATOM 0 HB3 GLU A 54 -2.626 2.464 12.057 1.00 1.48 H new ATOM 0 HG2 GLU A 54 -2.809 -0.086 12.303 1.00 2.09 H new ATOM 0 HG3 GLU A 54 -1.095 -0.105 12.663 1.00 2.09 H new ATOM 787 N THR A 55 -3.160 0.732 8.568 1.00 0.90 N ATOM 788 CA THR A 55 -4.419 0.450 7.900 1.00 1.05 C ATOM 789 C THR A 55 -4.230 -0.640 6.844 1.00 1.36 C ATOM 790 O THR A 55 -4.940 -1.646 6.850 1.00 2.62 O ATOM 791 CB THR A 55 -4.955 1.763 7.328 1.00 1.12 C ATOM 792 OG1 THR A 55 -6.187 1.397 6.713 1.00 2.25 O ATOM 793 CG2 THR A 55 -4.103 2.289 6.170 1.00 1.51 C ATOM 0 H THR A 55 -2.329 0.553 8.005 1.00 0.90 H new ATOM 0 HA THR A 55 -5.158 0.057 8.599 1.00 1.05 H new ATOM 0 HB THR A 55 -4.996 2.512 8.118 1.00 1.12 H new ATOM 0 HG1 THR A 55 -6.896 2.002 7.015 1.00 2.25 H new ATOM 0 HG21 THR A 55 -4.527 3.223 5.801 1.00 1.51 H new ATOM 0 HG22 THR A 55 -3.085 2.466 6.518 1.00 1.51 H new ATOM 0 HG23 THR A 55 -4.089 1.554 5.365 1.00 1.51 H new ATOM 801 N ALA A 56 -3.268 -0.406 5.964 1.00 0.81 N ATOM 802 CA ALA A 56 -2.976 -1.356 4.904 1.00 0.94 C ATOM 803 C ALA A 56 -4.158 -1.409 3.933 1.00 1.02 C ATOM 804 O ALA A 56 -4.102 -0.830 2.849 1.00 2.22 O ATOM 805 CB ALA A 56 -2.663 -2.724 5.515 1.00 1.25 C ATOM 0 H ALA A 56 -2.681 0.428 5.963 1.00 0.81 H new ATOM 0 HA ALA A 56 -2.098 -1.042 4.339 1.00 0.94 H new ATOM 0 HB1 ALA A 56 -2.444 -3.436 4.720 1.00 1.25 H new ATOM 0 HB2 ALA A 56 -1.799 -2.639 6.174 1.00 1.25 H new ATOM 0 HB3 ALA A 56 -3.523 -3.072 6.087 1.00 1.25 H new ATOM 811 N CYS A 57 -5.200 -2.110 4.356 1.00 0.73 N ATOM 812 CA CYS A 57 -6.392 -2.246 3.537 1.00 0.68 C ATOM 813 C CYS A 57 -7.462 -2.964 4.363 1.00 0.96 C ATOM 814 O CYS A 57 -7.152 -3.870 5.135 1.00 1.33 O ATOM 815 CB CYS A 57 -6.098 -2.978 2.226 1.00 0.65 C ATOM 816 SG CYS A 57 -6.937 -2.284 0.756 1.00 0.79 S ATOM 0 H CYS A 57 -5.243 -2.590 5.255 1.00 0.73 H new ATOM 0 HA CYS A 57 -6.755 -1.258 3.252 1.00 0.68 H new ATOM 0 HB2 CYS A 57 -5.022 -2.966 2.053 1.00 0.65 H new ATOM 0 HB3 CYS A 57 -6.391 -4.022 2.335 1.00 0.65 H new ATOM 0 HG CYS A 57 -7.535 -3.238 0.107 1.00 0.79 H new ATOM 821 N PRO A 58 -8.732 -2.520 4.168 1.00 1.41 N ATOM 822 CA PRO A 58 -9.850 -3.110 4.885 1.00 1.87 C ATOM 823 C PRO A 58 -10.205 -4.484 4.313 1.00 2.12 C ATOM 824 O PRO A 58 -11.051 -4.592 3.427 1.00 3.27 O ATOM 825 CB PRO A 58 -10.980 -2.102 4.751 1.00 2.53 C ATOM 826 CG PRO A 58 -10.604 -1.208 3.580 1.00 2.66 C ATOM 827 CD PRO A 58 -9.137 -1.450 3.261 1.00 1.91 C ATOM 0 HA PRO A 58 -9.624 -3.298 5.935 1.00 1.87 H new ATOM 0 HB2 PRO A 58 -11.931 -2.603 4.570 1.00 2.53 H new ATOM 0 HB3 PRO A 58 -11.095 -1.520 5.666 1.00 2.53 H new ATOM 0 HG2 PRO A 58 -11.225 -1.433 2.713 1.00 2.66 H new ATOM 0 HG3 PRO A 58 -10.773 -0.161 3.830 1.00 2.66 H new ATOM 0 HD2 PRO A 58 -9.001 -1.741 2.219 1.00 1.91 H new ATOM 0 HD3 PRO A 58 -8.543 -0.550 3.420 1.00 1.91 H new ATOM 835 N THR A 59 -9.541 -5.500 4.844 1.00 1.74 N ATOM 836 CA THR A 59 -9.775 -6.863 4.398 1.00 2.04 C ATOM 837 C THR A 59 -9.740 -6.938 2.871 1.00 2.01 C ATOM 838 O THR A 59 -9.240 -6.026 2.213 1.00 3.32 O ATOM 839 CB THR A 59 -11.100 -7.335 5.000 1.00 2.94 C ATOM 840 OG1 THR A 59 -12.075 -6.481 4.406 1.00 4.76 O ATOM 841 CG2 THR A 59 -11.205 -7.036 6.496 1.00 3.90 C ATOM 0 H THR A 59 -8.840 -5.407 5.579 1.00 1.74 H new ATOM 0 HA THR A 59 -8.987 -7.533 4.742 1.00 2.04 H new ATOM 0 HB THR A 59 -11.210 -8.407 4.837 1.00 2.94 H new ATOM 0 HG1 THR A 59 -11.708 -6.084 3.588 1.00 4.76 H new ATOM 0 HG21 THR A 59 -12.164 -7.392 6.872 1.00 3.90 H new ATOM 0 HG22 THR A 59 -10.398 -7.542 7.026 1.00 3.90 H new ATOM 0 HG23 THR A 59 -11.128 -5.961 6.658 1.00 3.90 H new ATOM 849 N ASP A 60 -10.276 -8.032 2.351 1.00 1.66 N ATOM 850 CA ASP A 60 -10.312 -8.237 0.913 1.00 1.79 C ATOM 851 C ASP A 60 -9.001 -8.880 0.461 1.00 1.40 C ATOM 852 O ASP A 60 -8.999 -9.746 -0.413 1.00 1.70 O ATOM 853 CB ASP A 60 -10.468 -6.908 0.170 1.00 1.98 C ATOM 854 CG ASP A 60 -11.291 -6.979 -1.117 1.00 3.18 C ATOM 855 OD1 ASP A 60 -12.441 -7.462 -1.030 1.00 3.22 O ATOM 856 OD2 ASP A 60 -10.751 -6.551 -2.159 1.00 4.66 O ATOM 0 H ASP A 60 -10.689 -8.786 2.900 1.00 1.66 H new ATOM 0 HA ASP A 60 -11.163 -8.879 0.686 1.00 1.79 H new ATOM 0 HB2 ASP A 60 -10.933 -6.186 0.841 1.00 1.98 H new ATOM 0 HB3 ASP A 60 -9.476 -6.526 -0.072 1.00 1.98 H new ATOM 861 N PHE A 61 -7.916 -8.433 1.077 1.00 0.94 N ATOM 862 CA PHE A 61 -6.601 -8.954 0.749 1.00 1.01 C ATOM 863 C PHE A 61 -5.709 -9.014 1.990 1.00 1.13 C ATOM 864 O PHE A 61 -5.792 -9.959 2.774 1.00 1.73 O ATOM 865 CB PHE A 61 -5.978 -7.992 -0.265 1.00 1.10 C ATOM 866 CG PHE A 61 -6.552 -8.119 -1.678 1.00 1.17 C ATOM 867 CD1 PHE A 61 -6.112 -9.104 -2.504 1.00 2.29 C ATOM 868 CD2 PHE A 61 -7.503 -7.246 -2.105 1.00 1.63 C ATOM 869 CE1 PHE A 61 -6.645 -9.222 -3.815 1.00 2.48 C ATOM 870 CE2 PHE A 61 -8.036 -7.364 -3.416 1.00 1.87 C ATOM 871 CZ PHE A 61 -7.596 -8.349 -4.244 1.00 1.76 C ATOM 0 H PHE A 61 -7.922 -7.715 1.802 1.00 0.94 H new ATOM 0 HA PHE A 61 -6.691 -9.964 0.350 1.00 1.01 H new ATOM 0 HB2 PHE A 61 -6.122 -6.969 0.084 1.00 1.10 H new ATOM 0 HB3 PHE A 61 -4.903 -8.167 -0.304 1.00 1.10 H new ATOM 0 HD1 PHE A 61 -5.357 -9.797 -2.164 1.00 2.29 H new ATOM 0 HD2 PHE A 61 -7.853 -6.464 -1.448 1.00 1.63 H new ATOM 0 HE1 PHE A 61 -6.295 -10.005 -4.472 1.00 2.48 H new ATOM 0 HE2 PHE A 61 -8.791 -6.671 -3.756 1.00 1.87 H new ATOM 0 HZ PHE A 61 -8.001 -8.438 -5.241 1.00 1.76 H new ATOM 881 N LEU A 62 -4.876 -7.994 2.132 1.00 1.11 N ATOM 882 CA LEU A 62 -3.970 -7.919 3.266 1.00 1.42 C ATOM 883 C LEU A 62 -2.903 -9.008 3.134 1.00 2.20 C ATOM 884 O LEU A 62 -1.716 -8.707 3.019 1.00 4.24 O ATOM 885 CB LEU A 62 -4.750 -7.979 4.581 1.00 1.88 C ATOM 886 CG LEU A 62 -4.861 -6.665 5.356 1.00 2.11 C ATOM 887 CD1 LEU A 62 -5.645 -6.859 6.656 1.00 3.60 C ATOM 888 CD2 LEU A 62 -3.479 -6.058 5.606 1.00 2.26 C ATOM 0 H LEU A 62 -4.809 -7.212 1.480 1.00 1.11 H new ATOM 0 HA LEU A 62 -3.450 -6.961 3.274 1.00 1.42 H new ATOM 0 HB2 LEU A 62 -5.757 -8.338 4.367 1.00 1.88 H new ATOM 0 HB3 LEU A 62 -4.278 -8.720 5.227 1.00 1.88 H new ATOM 0 HG LEU A 62 -5.420 -5.955 4.746 1.00 2.11 H new ATOM 0 HD11 LEU A 62 -5.709 -5.909 7.187 1.00 3.60 H new ATOM 0 HD12 LEU A 62 -6.649 -7.214 6.426 1.00 3.60 H new ATOM 0 HD13 LEU A 62 -5.136 -7.592 7.282 1.00 3.60 H new ATOM 0 HD21 LEU A 62 -3.586 -5.125 6.159 1.00 2.26 H new ATOM 0 HD22 LEU A 62 -2.875 -6.756 6.186 1.00 2.26 H new ATOM 0 HD23 LEU A 62 -2.990 -5.861 4.652 1.00 2.26 H new ATOM 900 N SER A 63 -3.364 -10.250 3.156 1.00 1.67 N ATOM 901 CA SER A 63 -2.465 -11.384 3.039 1.00 2.69 C ATOM 902 C SER A 63 -1.635 -11.527 4.317 1.00 2.16 C ATOM 903 O SER A 63 -1.216 -10.531 4.904 1.00 3.48 O ATOM 904 CB SER A 63 -1.546 -11.237 1.824 1.00 4.54 C ATOM 905 OG SER A 63 -1.420 -12.457 1.100 1.00 5.38 O ATOM 0 H SER A 63 -4.349 -10.495 3.253 1.00 1.67 H new ATOM 0 HA SER A 63 -3.065 -12.283 2.899 1.00 2.69 H new ATOM 0 HB2 SER A 63 -1.938 -10.463 1.164 1.00 4.54 H new ATOM 0 HB3 SER A 63 -0.561 -10.907 2.153 1.00 4.54 H new ATOM 0 HG SER A 63 -0.556 -12.476 0.639 1.00 5.38 H new ATOM 911 N ILE A 64 -1.422 -12.774 4.710 1.00 1.88 N ATOM 912 CA ILE A 64 -0.651 -13.061 5.907 1.00 2.36 C ATOM 913 C ILE A 64 0.834 -12.839 5.617 1.00 1.90 C ATOM 914 O ILE A 64 1.382 -13.421 4.681 1.00 2.76 O ATOM 915 CB ILE A 64 -0.972 -14.462 6.430 1.00 3.95 C ATOM 916 CG1 ILE A 64 -0.372 -14.680 7.821 1.00 5.35 C ATOM 917 CG2 ILE A 64 -0.521 -15.534 5.437 1.00 4.90 C ATOM 918 CD1 ILE A 64 -1.332 -15.468 8.714 1.00 6.60 C ATOM 0 H ILE A 64 -1.770 -13.598 4.220 1.00 1.88 H new ATOM 0 HA ILE A 64 -0.926 -12.376 6.709 1.00 2.36 H new ATOM 0 HB ILE A 64 -2.054 -14.550 6.529 1.00 3.95 H new ATOM 0 HG12 ILE A 64 0.573 -15.217 7.734 1.00 5.35 H new ATOM 0 HG13 ILE A 64 -0.150 -13.717 8.280 1.00 5.35 H new ATOM 0 HG21 ILE A 64 -0.761 -16.521 5.833 1.00 4.90 H new ATOM 0 HG22 ILE A 64 -1.035 -15.389 4.487 1.00 4.90 H new ATOM 0 HG23 ILE A 64 0.555 -15.457 5.282 1.00 4.90 H new ATOM 0 HD11 ILE A 64 -0.882 -15.609 9.697 1.00 6.60 H new ATOM 0 HD12 ILE A 64 -2.267 -14.917 8.819 1.00 6.60 H new ATOM 0 HD13 ILE A 64 -1.533 -16.440 8.264 1.00 6.60 H new ATOM 930 N ARG A 65 1.446 -11.994 6.435 1.00 1.66 N ATOM 931 CA ARG A 65 2.857 -11.688 6.276 1.00 1.35 C ATOM 932 C ARG A 65 3.490 -11.387 7.637 1.00 1.89 C ATOM 933 O ARG A 65 4.587 -11.858 7.934 1.00 3.41 O ATOM 934 CB ARG A 65 3.061 -10.489 5.350 1.00 1.17 C ATOM 935 CG ARG A 65 2.862 -10.888 3.886 1.00 1.89 C ATOM 936 CD ARG A 65 4.078 -11.648 3.355 1.00 2.03 C ATOM 937 NE ARG A 65 4.183 -11.476 1.889 1.00 3.60 N ATOM 938 CZ ARG A 65 4.870 -12.298 1.083 1.00 4.19 C ATOM 939 NH1 ARG A 65 5.517 -13.353 1.596 1.00 3.76 N ATOM 940 NH2 ARG A 65 4.909 -12.064 -0.236 1.00 5.86 N ATOM 0 H ARG A 65 0.990 -11.512 7.210 1.00 1.66 H new ATOM 0 HA ARG A 65 3.337 -12.560 5.832 1.00 1.35 H new ATOM 0 HB2 ARG A 65 2.359 -9.698 5.614 1.00 1.17 H new ATOM 0 HB3 ARG A 65 4.064 -10.085 5.488 1.00 1.17 H new ATOM 0 HG2 ARG A 65 1.971 -11.509 3.793 1.00 1.89 H new ATOM 0 HG3 ARG A 65 2.694 -9.996 3.282 1.00 1.89 H new ATOM 0 HD2 ARG A 65 4.984 -11.283 3.838 1.00 2.03 H new ATOM 0 HD3 ARG A 65 3.991 -12.707 3.600 1.00 2.03 H new ATOM 0 HE ARG A 65 3.703 -10.682 1.465 1.00 3.60 H new ATOM 0 HH11 ARG A 65 5.487 -13.531 2.600 1.00 3.76 H new ATOM 0 HH12 ARG A 65 6.040 -13.978 0.983 1.00 3.76 H new ATOM 0 HH21 ARG A 65 4.416 -11.261 -0.626 1.00 5.86 H new ATOM 0 HH22 ARG A 65 5.432 -12.689 -0.850 1.00 5.86 H new ATOM 954 N VAL A 66 2.773 -10.601 8.426 1.00 1.42 N ATOM 955 CA VAL A 66 3.250 -10.230 9.747 1.00 1.84 C ATOM 956 C VAL A 66 4.504 -9.366 9.608 1.00 1.81 C ATOM 957 O VAL A 66 5.618 -9.885 9.556 1.00 2.40 O ATOM 958 CB VAL A 66 3.479 -11.485 10.592 1.00 2.63 C ATOM 959 CG1 VAL A 66 4.203 -11.143 11.896 1.00 3.55 C ATOM 960 CG2 VAL A 66 2.160 -12.208 10.871 1.00 3.13 C ATOM 0 H VAL A 66 1.865 -10.211 8.176 1.00 1.42 H new ATOM 0 HA VAL A 66 2.502 -9.634 10.270 1.00 1.84 H new ATOM 0 HB VAL A 66 4.116 -12.161 10.021 1.00 2.63 H new ATOM 0 HG11 VAL A 66 4.353 -12.052 12.478 1.00 3.55 H new ATOM 0 HG12 VAL A 66 5.170 -10.694 11.668 1.00 3.55 H new ATOM 0 HG13 VAL A 66 3.602 -10.439 12.472 1.00 3.55 H new ATOM 0 HG21 VAL A 66 2.352 -13.096 11.473 1.00 3.13 H new ATOM 0 HG22 VAL A 66 1.487 -11.542 11.411 1.00 3.13 H new ATOM 0 HG23 VAL A 66 1.700 -12.502 9.928 1.00 3.13 H new ATOM 970 N TYR A 67 4.282 -8.060 9.550 1.00 1.44 N ATOM 971 CA TYR A 67 5.381 -7.119 9.417 1.00 1.71 C ATOM 972 C TYR A 67 5.222 -5.951 10.391 1.00 1.66 C ATOM 973 O TYR A 67 6.088 -5.720 11.234 1.00 2.20 O ATOM 974 CB TYR A 67 5.308 -6.587 7.984 1.00 1.93 C ATOM 975 CG TYR A 67 6.075 -7.433 6.966 1.00 2.14 C ATOM 976 CD1 TYR A 67 5.671 -8.727 6.702 1.00 2.54 C ATOM 977 CD2 TYR A 67 7.168 -6.905 6.311 1.00 3.03 C ATOM 978 CE1 TYR A 67 6.392 -9.525 5.744 1.00 3.00 C ATOM 979 CE2 TYR A 67 7.888 -7.701 5.353 1.00 3.33 C ATOM 980 CZ TYR A 67 7.465 -8.972 5.116 1.00 2.98 C ATOM 981 OH TYR A 67 8.146 -9.725 4.211 1.00 3.50 O ATOM 0 H TYR A 67 3.357 -7.632 9.593 1.00 1.44 H new ATOM 0 HA TYR A 67 6.332 -7.605 9.635 1.00 1.71 H new ATOM 0 HB2 TYR A 67 4.262 -6.532 7.681 1.00 1.93 H new ATOM 0 HB3 TYR A 67 5.700 -5.570 7.965 1.00 1.93 H new ATOM 0 HD1 TYR A 67 4.815 -9.140 7.214 1.00 2.54 H new ATOM 0 HD2 TYR A 67 7.484 -5.893 6.517 1.00 3.03 H new ATOM 0 HE1 TYR A 67 6.088 -10.539 5.529 1.00 3.00 H new ATOM 0 HE2 TYR A 67 8.745 -7.299 4.834 1.00 3.33 H new ATOM 0 HH TYR A 67 8.887 -9.201 3.841 1.00 3.50 H new ATOM 991 N LEU A 68 4.112 -5.245 10.243 1.00 1.39 N ATOM 992 CA LEU A 68 3.829 -4.106 11.100 1.00 1.45 C ATOM 993 C LEU A 68 4.210 -4.450 12.541 1.00 1.96 C ATOM 994 O LEU A 68 3.529 -5.237 13.197 1.00 2.53 O ATOM 995 CB LEU A 68 2.373 -3.662 10.939 1.00 1.52 C ATOM 996 CG LEU A 68 2.056 -2.849 9.682 1.00 1.92 C ATOM 997 CD1 LEU A 68 0.545 -2.701 9.493 1.00 3.36 C ATOM 998 CD2 LEU A 68 2.765 -1.494 9.712 1.00 1.56 C ATOM 0 H LEU A 68 3.397 -5.439 9.542 1.00 1.39 H new ATOM 0 HA LEU A 68 4.434 -3.249 10.805 1.00 1.45 H new ATOM 0 HB2 LEU A 68 1.740 -4.550 10.943 1.00 1.52 H new ATOM 0 HB3 LEU A 68 2.096 -3.069 11.811 1.00 1.52 H new ATOM 0 HG LEU A 68 2.438 -3.393 8.818 1.00 1.92 H new ATOM 0 HD11 LEU A 68 0.346 -2.119 8.593 1.00 3.36 H new ATOM 0 HD12 LEU A 68 0.092 -3.688 9.395 1.00 3.36 H new ATOM 0 HD13 LEU A 68 0.119 -2.190 10.356 1.00 3.36 H new ATOM 0 HD21 LEU A 68 2.523 -0.936 8.807 1.00 1.56 H new ATOM 0 HD22 LEU A 68 2.436 -0.930 10.585 1.00 1.56 H new ATOM 0 HD23 LEU A 68 3.843 -1.648 9.765 1.00 1.56 H new