USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 24 THR OG1 : rot 180:sc= 0.201 USER MOD Set 1.2: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 42 SER OG : rot -111:sc= 1.22 USER MOD Set 2.2: A 44 ASN : amide:sc= 1.06 K(o=2.3,f=-3.7) USER MOD Set 3.1: A 27 GLN : amide:sc= 0.734 K(o=2.7,f=1.2) USER MOD Set 3.2: A 36 THR OG1 : rot 90:sc= 1.94 USER MOD Single : A 1 VAL N :NH3+ 145:sc= 0.0392 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -171:sc=-0.00933 (180deg=-0.116) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= 1.21 (180deg=1.15) USER MOD Single : A 6 SER OG : rot 180:sc= 0.307 USER MOD Single : A 7 HIS : no HE2:sc= -0.414 X(o=-0.41,f=-0.82) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.21 K(o=1.2,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 35:sc= 1.26 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.945 10.731 -16.573 1.00 5.54 N ATOM 2 CA VAL A 1 -5.546 9.880 -15.433 1.00 5.14 C ATOM 3 C VAL A 1 -5.653 8.409 -15.809 1.00 4.44 C ATOM 4 O VAL A 1 -6.572 8.031 -16.538 1.00 4.38 O ATOM 5 CB VAL A 1 -6.322 10.225 -14.148 1.00 5.52 C ATOM 6 CG1 VAL A 1 -7.811 9.868 -14.211 1.00 5.98 C ATOM 7 CG2 VAL A 1 -5.721 9.556 -12.907 1.00 5.97 C ATOM 0 H1 VAL A 1 -6.431 11.580 -16.219 1.00 5.54 H new ATOM 0 H2 VAL A 1 -5.099 11.014 -17.108 1.00 5.54 H new ATOM 0 H3 VAL A 1 -6.586 10.199 -17.195 1.00 5.54 H new ATOM 0 HA VAL A 1 -4.500 10.086 -15.205 1.00 5.14 H new ATOM 0 HB VAL A 1 -6.230 11.308 -14.068 1.00 5.52 H new ATOM 0 HG11 VAL A 1 -8.290 10.140 -13.271 1.00 5.98 H new ATOM 0 HG12 VAL A 1 -8.282 10.413 -15.029 1.00 5.98 H new ATOM 0 HG13 VAL A 1 -7.922 8.797 -14.378 1.00 5.98 H new ATOM 0 HG21 VAL A 1 -6.304 9.830 -12.028 1.00 5.97 H new ATOM 0 HG22 VAL A 1 -5.740 8.473 -13.032 1.00 5.97 H new ATOM 0 HG23 VAL A 1 -4.691 9.888 -12.778 1.00 5.97 H new ATOM 19 N THR A 2 -4.734 7.564 -15.328 1.00 4.31 N ATOM 20 CA THR A 2 -4.805 6.101 -15.515 1.00 3.85 C ATOM 21 C THR A 2 -5.403 5.377 -14.302 1.00 3.18 C ATOM 22 O THR A 2 -5.111 5.724 -13.152 1.00 3.37 O ATOM 23 CB THR A 2 -3.448 5.507 -15.926 1.00 4.30 C ATOM 24 OG1 THR A 2 -3.673 4.191 -16.376 1.00 4.67 O ATOM 25 CG2 THR A 2 -2.402 5.463 -14.811 1.00 5.29 C ATOM 0 H THR A 2 -3.918 7.870 -14.798 1.00 4.31 H new ATOM 0 HA THR A 2 -5.494 5.932 -16.343 1.00 3.85 H new ATOM 0 HB THR A 2 -3.040 6.162 -16.696 1.00 4.30 H new ATOM 0 HG1 THR A 2 -2.822 3.788 -16.647 1.00 4.67 H new ATOM 0 HG21 THR A 2 -1.479 5.029 -15.195 1.00 5.29 H new ATOM 0 HG22 THR A 2 -2.207 6.475 -14.455 1.00 5.29 H new ATOM 0 HG23 THR A 2 -2.774 4.854 -13.987 1.00 5.29 H new ATOM 33 N LYS A 3 -6.221 4.346 -14.553 1.00 2.76 N ATOM 34 CA LYS A 3 -6.767 3.448 -13.525 1.00 2.32 C ATOM 35 C LYS A 3 -5.739 2.377 -13.148 1.00 1.94 C ATOM 36 O LYS A 3 -5.194 1.677 -14.006 1.00 2.03 O ATOM 37 CB LYS A 3 -8.075 2.826 -14.036 1.00 2.59 C ATOM 38 CG LYS A 3 -8.939 2.143 -12.962 1.00 2.86 C ATOM 39 CD LYS A 3 -9.721 3.148 -12.097 1.00 2.89 C ATOM 40 CE LYS A 3 -10.615 2.475 -11.045 1.00 3.31 C ATOM 41 NZ LYS A 3 -11.626 1.583 -11.658 1.00 4.31 N ATOM 0 H LYS A 3 -6.528 4.108 -15.496 1.00 2.76 H new ATOM 0 HA LYS A 3 -6.987 4.016 -12.621 1.00 2.32 H new ATOM 0 HB2 LYS A 3 -8.667 3.606 -14.514 1.00 2.59 H new ATOM 0 HB3 LYS A 3 -7.834 2.093 -14.806 1.00 2.59 H new ATOM 0 HG2 LYS A 3 -9.641 1.463 -13.445 1.00 2.86 H new ATOM 0 HG3 LYS A 3 -8.300 1.537 -12.319 1.00 2.86 H new ATOM 0 HD2 LYS A 3 -9.016 3.811 -11.595 1.00 2.89 H new ATOM 0 HD3 LYS A 3 -10.339 3.771 -12.744 1.00 2.89 H new ATOM 0 HE2 LYS A 3 -9.995 1.900 -10.358 1.00 3.31 H new ATOM 0 HE3 LYS A 3 -11.119 3.241 -10.455 1.00 3.31 H new ATOM 0 HZ1 LYS A 3 -12.300 1.271 -10.930 1.00 4.31 H new ATOM 0 HZ2 LYS A 3 -12.135 2.097 -12.405 1.00 4.31 H new ATOM 0 HZ3 LYS A 3 -11.153 0.753 -12.070 1.00 4.31 H new ATOM 55 N LYS A 4 -5.495 2.234 -11.849 1.00 1.70 N ATOM 56 CA LYS A 4 -4.432 1.384 -11.289 1.00 1.39 C ATOM 57 C LYS A 4 -4.816 -0.085 -11.270 1.00 1.21 C ATOM 58 O LYS A 4 -5.957 -0.487 -11.526 1.00 1.34 O ATOM 59 CB LYS A 4 -4.034 1.861 -9.872 1.00 1.39 C ATOM 60 CG LYS A 4 -3.362 3.226 -9.917 1.00 1.80 C ATOM 61 CD LYS A 4 -1.873 3.228 -10.273 1.00 2.06 C ATOM 62 CE LYS A 4 -1.428 4.692 -10.320 1.00 3.23 C ATOM 63 NZ LYS A 4 -0.053 4.847 -10.843 1.00 3.77 N ATOM 0 H LYS A 4 -6.040 2.715 -11.133 1.00 1.70 H new ATOM 0 HA LYS A 4 -3.569 1.482 -11.948 1.00 1.39 H new ATOM 0 HB2 LYS A 4 -4.921 1.910 -9.240 1.00 1.39 H new ATOM 0 HB3 LYS A 4 -3.359 1.136 -9.418 1.00 1.39 H new ATOM 0 HG2 LYS A 4 -3.890 3.845 -10.642 1.00 1.80 H new ATOM 0 HG3 LYS A 4 -3.483 3.701 -8.944 1.00 1.80 H new ATOM 0 HD2 LYS A 4 -1.298 2.673 -9.531 1.00 2.06 H new ATOM 0 HD3 LYS A 4 -1.705 2.743 -11.234 1.00 2.06 H new ATOM 0 HE2 LYS A 4 -2.118 5.259 -10.946 1.00 3.23 H new ATOM 0 HE3 LYS A 4 -1.483 5.118 -9.318 1.00 3.23 H new ATOM 0 HZ1 LYS A 4 0.240 5.842 -10.761 1.00 3.77 H new ATOM 0 HZ2 LYS A 4 0.597 4.248 -10.294 1.00 3.77 H new ATOM 0 HZ3 LYS A 4 -0.027 4.560 -11.842 1.00 3.77 H new ATOM 77 N ALA A 5 -3.820 -0.862 -10.888 1.00 1.08 N ATOM 78 CA ALA A 5 -4.034 -2.202 -10.331 1.00 0.90 C ATOM 79 C ALA A 5 -4.806 -2.085 -9.003 1.00 0.77 C ATOM 80 O ALA A 5 -4.517 -1.183 -8.215 1.00 0.79 O ATOM 81 CB ALA A 5 -2.680 -2.894 -10.129 1.00 0.95 C ATOM 0 H ALA A 5 -2.839 -0.591 -10.951 1.00 1.08 H new ATOM 0 HA ALA A 5 -4.625 -2.806 -11.019 1.00 0.90 H new ATOM 0 HB1 ALA A 5 -2.838 -3.890 -9.715 1.00 0.95 H new ATOM 0 HB2 ALA A 5 -2.167 -2.977 -11.087 1.00 0.95 H new ATOM 0 HB3 ALA A 5 -2.071 -2.308 -9.441 1.00 0.95 H new ATOM 87 N SER A 6 -5.787 -2.948 -8.722 1.00 0.70 N ATOM 88 CA SER A 6 -6.500 -2.858 -7.439 1.00 0.69 C ATOM 89 C SER A 6 -5.610 -3.261 -6.260 1.00 0.57 C ATOM 90 O SER A 6 -4.749 -4.132 -6.367 1.00 0.42 O ATOM 91 CB SER A 6 -7.846 -3.591 -7.446 1.00 0.76 C ATOM 92 OG SER A 6 -7.704 -4.994 -7.513 1.00 0.74 O ATOM 0 H SER A 6 -6.100 -3.695 -9.342 1.00 0.70 H new ATOM 0 HA SER A 6 -6.746 -1.806 -7.299 1.00 0.69 H new ATOM 0 HB2 SER A 6 -8.402 -3.329 -6.546 1.00 0.76 H new ATOM 0 HB3 SER A 6 -8.436 -3.249 -8.296 1.00 0.76 H new ATOM 0 HG SER A 6 -8.590 -5.413 -7.513 1.00 0.74 H new ATOM 98 N HIS A 7 -5.840 -2.638 -5.102 1.00 0.71 N ATOM 99 CA HIS A 7 -5.188 -2.997 -3.830 1.00 0.68 C ATOM 100 C HIS A 7 -5.398 -4.488 -3.490 1.00 0.60 C ATOM 101 O HIS A 7 -4.495 -5.166 -3.000 1.00 0.59 O ATOM 102 CB HIS A 7 -5.714 -2.048 -2.735 1.00 1.03 C ATOM 103 CG HIS A 7 -7.212 -1.850 -2.758 1.00 1.02 C ATOM 104 ND1 HIS A 7 -8.169 -2.803 -2.404 1.00 1.31 N ATOM 105 CD2 HIS A 7 -7.853 -0.768 -3.285 1.00 1.14 C ATOM 106 CE1 HIS A 7 -9.360 -2.276 -2.724 1.00 1.58 C ATOM 107 NE2 HIS A 7 -9.199 -1.054 -3.253 1.00 1.45 N ATOM 0 H HIS A 7 -6.492 -1.859 -5.015 1.00 0.71 H new ATOM 0 HA HIS A 7 -4.108 -2.872 -3.909 1.00 0.68 H new ATOM 0 HB2 HIS A 7 -5.425 -2.440 -1.760 1.00 1.03 H new ATOM 0 HB3 HIS A 7 -5.228 -1.078 -2.845 1.00 1.03 H new ATOM 0 HD1 HIS A 7 -7.997 -3.717 -1.986 1.00 1.31 H new ATOM 0 HD2 HIS A 7 -7.394 0.137 -3.655 1.00 1.14 H new ATOM 0 HE1 HIS A 7 -10.312 -2.765 -2.577 1.00 1.58 H new ATOM 115 N LYS A 8 -6.557 -5.026 -3.877 1.00 0.76 N ATOM 116 CA LYS A 8 -6.917 -6.450 -3.850 1.00 0.85 C ATOM 117 C LYS A 8 -6.006 -7.318 -4.720 1.00 0.70 C ATOM 118 O LYS A 8 -5.364 -8.229 -4.205 1.00 0.80 O ATOM 119 CB LYS A 8 -8.390 -6.585 -4.242 1.00 1.05 C ATOM 120 CG LYS A 8 -8.903 -8.025 -4.154 1.00 1.56 C ATOM 121 CD LYS A 8 -8.894 -8.594 -2.726 1.00 2.21 C ATOM 122 CE LYS A 8 -9.714 -9.889 -2.655 1.00 3.01 C ATOM 123 NZ LYS A 8 -9.676 -10.488 -1.299 1.00 3.79 N ATOM 0 H LYS A 8 -7.315 -4.448 -4.239 1.00 0.76 H new ATOM 0 HA LYS A 8 -6.771 -6.827 -2.838 1.00 0.85 H new ATOM 0 HB2 LYS A 8 -8.993 -5.950 -3.593 1.00 1.05 H new ATOM 0 HB3 LYS A 8 -8.524 -6.219 -5.260 1.00 1.05 H new ATOM 0 HG2 LYS A 8 -9.919 -8.065 -4.546 1.00 1.56 H new ATOM 0 HG3 LYS A 8 -8.290 -8.660 -4.793 1.00 1.56 H new ATOM 0 HD2 LYS A 8 -7.868 -8.789 -2.413 1.00 2.21 H new ATOM 0 HD3 LYS A 8 -9.304 -7.859 -2.033 1.00 2.21 H new ATOM 0 HE2 LYS A 8 -10.747 -9.681 -2.932 1.00 3.01 H new ATOM 0 HE3 LYS A 8 -9.327 -10.605 -3.380 1.00 3.01 H new ATOM 0 HZ1 LYS A 8 -10.241 -11.361 -1.289 1.00 3.79 H new ATOM 0 HZ2 LYS A 8 -8.692 -10.709 -1.045 1.00 3.79 H new ATOM 0 HZ3 LYS A 8 -10.068 -9.814 -0.611 1.00 3.79 H new ATOM 137 N ASP A 9 -5.900 -7.025 -6.012 1.00 0.55 N ATOM 138 CA ASP A 9 -4.971 -7.677 -6.950 1.00 0.56 C ATOM 139 C ASP A 9 -3.497 -7.571 -6.515 1.00 0.55 C ATOM 140 O ASP A 9 -2.695 -8.475 -6.764 1.00 0.68 O ATOM 141 CB ASP A 9 -5.133 -7.014 -8.328 1.00 0.59 C ATOM 142 CG ASP A 9 -6.128 -7.711 -9.254 1.00 1.52 C ATOM 143 OD1 ASP A 9 -6.072 -7.445 -10.481 1.00 2.23 O ATOM 144 OD2 ASP A 9 -6.939 -8.542 -8.784 1.00 2.81 O ATOM 0 H ASP A 9 -6.472 -6.307 -6.456 1.00 0.55 H new ATOM 0 HA ASP A 9 -5.219 -8.738 -6.976 1.00 0.56 H new ATOM 0 HB2 ASP A 9 -5.451 -5.981 -8.185 1.00 0.59 H new ATOM 0 HB3 ASP A 9 -4.160 -6.983 -8.819 1.00 0.59 H new ATOM 149 N ALA A 10 -3.144 -6.487 -5.827 1.00 0.46 N ATOM 150 CA ALA A 10 -1.830 -6.263 -5.236 1.00 0.50 C ATOM 151 C ALA A 10 -1.601 -7.008 -3.906 1.00 0.57 C ATOM 152 O ALA A 10 -0.491 -6.993 -3.379 1.00 0.68 O ATOM 153 CB ALA A 10 -1.678 -4.755 -5.063 1.00 0.46 C ATOM 0 H ALA A 10 -3.789 -5.715 -5.661 1.00 0.46 H new ATOM 0 HA ALA A 10 -1.070 -6.673 -5.901 1.00 0.50 H new ATOM 0 HB1 ALA A 10 -0.706 -4.536 -4.622 1.00 0.46 H new ATOM 0 HB2 ALA A 10 -1.754 -4.268 -6.035 1.00 0.46 H new ATOM 0 HB3 ALA A 10 -2.466 -4.383 -4.408 1.00 0.46 H new ATOM 159 N GLY A 11 -2.626 -7.648 -3.340 1.00 0.61 N ATOM 160 CA GLY A 11 -2.516 -8.411 -2.097 1.00 0.79 C ATOM 161 C GLY A 11 -2.285 -7.542 -0.861 1.00 0.70 C ATOM 162 O GLY A 11 -1.526 -7.937 0.025 1.00 0.78 O ATOM 0 H GLY A 11 -3.566 -7.651 -3.737 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -3.427 -8.993 -1.956 1.00 0.79 H new ATOM 0 HA3 GLY A 11 -1.695 -9.122 -2.189 1.00 0.79 H new ATOM 166 N TYR A 12 -2.910 -6.361 -0.809 1.00 0.61 N ATOM 167 CA TYR A 12 -2.832 -5.447 0.335 1.00 0.64 C ATOM 168 C TYR A 12 -3.425 -6.034 1.631 1.00 0.72 C ATOM 169 O TYR A 12 -4.121 -7.061 1.618 1.00 0.81 O ATOM 170 CB TYR A 12 -3.448 -4.083 -0.021 1.00 0.65 C ATOM 171 CG TYR A 12 -4.891 -3.885 0.416 1.00 1.07 C ATOM 172 CD1 TYR A 12 -5.913 -4.731 -0.063 1.00 2.42 C ATOM 173 CD2 TYR A 12 -5.203 -2.859 1.329 1.00 1.99 C ATOM 174 CE1 TYR A 12 -7.241 -4.555 0.364 1.00 2.96 C ATOM 175 CE2 TYR A 12 -6.531 -2.684 1.765 1.00 2.27 C ATOM 176 CZ TYR A 12 -7.553 -3.533 1.285 1.00 2.29 C ATOM 177 OH TYR A 12 -8.831 -3.364 1.719 1.00 2.92 O ATOM 0 H TYR A 12 -3.491 -6.009 -1.570 1.00 0.61 H new ATOM 0 HA TYR A 12 -1.774 -5.299 0.551 1.00 0.64 H new ATOM 0 HB2 TYR A 12 -2.839 -3.300 0.430 1.00 0.65 H new ATOM 0 HB3 TYR A 12 -3.392 -3.949 -1.101 1.00 0.65 H new ATOM 0 HD1 TYR A 12 -5.674 -5.519 -0.762 1.00 2.42 H new ATOM 0 HD2 TYR A 12 -4.424 -2.206 1.695 1.00 1.99 H new ATOM 0 HE1 TYR A 12 -8.021 -5.201 -0.012 1.00 2.96 H new ATOM 0 HE2 TYR A 12 -6.768 -1.899 2.468 1.00 2.27 H new ATOM 0 HH TYR A 12 -8.866 -2.615 2.351 1.00 2.92 H new ATOM 187 N GLN A 13 -3.145 -5.378 2.757 1.00 0.87 N ATOM 188 CA GLN A 13 -3.633 -5.737 4.096 1.00 0.90 C ATOM 189 C GLN A 13 -3.857 -4.483 4.961 1.00 0.89 C ATOM 190 O GLN A 13 -3.517 -3.364 4.572 1.00 0.94 O ATOM 191 CB GLN A 13 -2.696 -6.777 4.758 1.00 0.87 C ATOM 192 CG GLN A 13 -1.208 -6.698 4.365 1.00 0.72 C ATOM 193 CD GLN A 13 -0.350 -7.771 4.987 1.00 0.75 C ATOM 194 OE1 GLN A 13 -0.696 -8.949 5.063 1.00 0.95 O ATOM 195 NE2 GLN A 13 0.831 -7.395 5.410 1.00 0.70 N ATOM 0 H GLN A 13 -2.550 -4.550 2.766 1.00 0.87 H new ATOM 0 HA GLN A 13 -4.608 -6.214 4.000 1.00 0.90 H new ATOM 0 HB2 GLN A 13 -2.771 -6.667 5.840 1.00 0.87 H new ATOM 0 HB3 GLN A 13 -3.063 -7.774 4.513 1.00 0.87 H new ATOM 0 HG2 GLN A 13 -1.126 -6.765 3.280 1.00 0.72 H new ATOM 0 HG3 GLN A 13 -0.818 -5.722 4.655 1.00 0.72 H new ATOM 0 HE21 GLN A 13 1.109 -6.416 5.343 1.00 0.70 H new ATOM 0 HE22 GLN A 13 1.473 -8.081 5.807 1.00 0.70 H new ATOM 204 N GLU A 14 -4.462 -4.633 6.141 1.00 0.92 N ATOM 205 CA GLU A 14 -4.707 -3.502 7.052 1.00 0.96 C ATOM 206 C GLU A 14 -3.449 -2.997 7.780 1.00 0.88 C ATOM 207 O GLU A 14 -3.483 -1.915 8.373 1.00 1.06 O ATOM 208 CB GLU A 14 -5.818 -3.835 8.057 1.00 1.19 C ATOM 209 CG GLU A 14 -5.399 -4.847 9.129 1.00 1.34 C ATOM 210 CD GLU A 14 -6.556 -5.110 10.093 1.00 1.64 C ATOM 211 OE1 GLU A 14 -7.491 -5.875 9.745 1.00 1.86 O ATOM 212 OE2 GLU A 14 -6.544 -4.534 11.210 1.00 2.63 O ATOM 0 H GLU A 14 -4.795 -5.530 6.494 1.00 0.92 H new ATOM 0 HA GLU A 14 -5.032 -2.680 6.414 1.00 0.96 H new ATOM 0 HB2 GLU A 14 -6.141 -2.916 8.545 1.00 1.19 H new ATOM 0 HB3 GLU A 14 -6.679 -4.228 7.516 1.00 1.19 H new ATOM 0 HG2 GLU A 14 -5.091 -5.780 8.657 1.00 1.34 H new ATOM 0 HG3 GLU A 14 -4.538 -4.468 9.679 1.00 1.34 H new ATOM 219 N SER A 15 -2.369 -3.784 7.768 1.00 0.73 N ATOM 220 CA SER A 15 -1.157 -3.583 8.569 1.00 0.64 C ATOM 221 C SER A 15 0.129 -3.974 7.818 1.00 0.52 C ATOM 222 O SER A 15 0.073 -4.729 6.843 1.00 0.73 O ATOM 223 CB SER A 15 -1.250 -4.354 9.902 1.00 0.83 C ATOM 224 OG SER A 15 -1.844 -5.636 9.775 1.00 1.04 O ATOM 0 H SER A 15 -2.313 -4.613 7.176 1.00 0.73 H new ATOM 0 HA SER A 15 -1.095 -2.514 8.773 1.00 0.64 H new ATOM 0 HB2 SER A 15 -0.249 -4.466 10.318 1.00 0.83 H new ATOM 0 HB3 SER A 15 -1.827 -3.764 10.614 1.00 0.83 H new ATOM 0 HG SER A 15 -1.872 -6.072 10.652 1.00 1.04 H new ATOM 230 N PRO A 16 1.305 -3.499 8.278 1.00 0.36 N ATOM 231 CA PRO A 16 2.599 -3.792 7.658 1.00 0.33 C ATOM 232 C PRO A 16 2.944 -5.287 7.556 1.00 0.41 C ATOM 233 O PRO A 16 2.432 -6.125 8.305 1.00 0.59 O ATOM 234 CB PRO A 16 3.640 -3.083 8.527 1.00 0.37 C ATOM 235 CG PRO A 16 2.870 -1.956 9.202 1.00 0.45 C ATOM 236 CD PRO A 16 1.465 -2.533 9.358 1.00 0.41 C ATOM 0 HA PRO A 16 2.575 -3.447 6.624 1.00 0.33 H new ATOM 0 HB2 PRO A 16 4.074 -3.762 9.261 1.00 0.37 H new ATOM 0 HB3 PRO A 16 4.463 -2.697 7.925 1.00 0.37 H new ATOM 0 HG2 PRO A 16 3.306 -1.692 10.166 1.00 0.45 H new ATOM 0 HG3 PRO A 16 2.868 -1.051 8.595 1.00 0.45 H new ATOM 0 HD2 PRO A 16 1.345 -3.011 10.330 1.00 0.41 H new ATOM 0 HD3 PRO A 16 0.712 -1.748 9.294 1.00 0.41 H new ATOM 244 N ASN A 17 3.901 -5.600 6.681 1.00 0.38 N ATOM 245 CA ASN A 17 4.594 -6.887 6.599 1.00 0.44 C ATOM 246 C ASN A 17 5.983 -6.741 7.253 1.00 0.44 C ATOM 247 O ASN A 17 6.976 -6.457 6.579 1.00 0.48 O ATOM 248 CB ASN A 17 4.621 -7.317 5.118 1.00 0.51 C ATOM 249 CG ASN A 17 5.558 -8.478 4.800 1.00 0.67 C ATOM 250 OD1 ASN A 17 6.086 -9.167 5.664 1.00 0.76 O ATOM 251 ND2 ASN A 17 5.817 -8.716 3.537 1.00 0.82 N ATOM 0 H ASN A 17 4.228 -4.935 5.980 1.00 0.38 H new ATOM 0 HA ASN A 17 4.086 -7.681 7.147 1.00 0.44 H new ATOM 0 HB2 ASN A 17 3.610 -7.593 4.817 1.00 0.51 H new ATOM 0 HB3 ASN A 17 4.911 -6.459 4.512 1.00 0.51 H new ATOM 0 HD21 ASN A 17 6.454 -9.470 3.280 1.00 0.82 H new ATOM 0 HD22 ASN A 17 5.382 -8.147 2.811 1.00 0.82 H new ATOM 258 N GLY A 18 6.044 -6.899 8.579 1.00 0.59 N ATOM 259 CA GLY A 18 7.279 -6.874 9.369 1.00 0.74 C ATOM 260 C GLY A 18 8.050 -5.559 9.242 1.00 0.66 C ATOM 261 O GLY A 18 7.684 -4.552 9.855 1.00 0.76 O ATOM 0 H GLY A 18 5.212 -7.052 9.149 1.00 0.59 H new ATOM 0 HA2 GLY A 18 7.035 -7.045 10.418 1.00 0.74 H new ATOM 0 HA3 GLY A 18 7.921 -7.696 9.053 1.00 0.74 H new ATOM 265 N ALA A 19 9.119 -5.567 8.445 1.00 0.74 N ATOM 266 CA ALA A 19 9.916 -4.385 8.125 1.00 0.85 C ATOM 267 C ALA A 19 9.274 -3.454 7.073 1.00 0.77 C ATOM 268 O ALA A 19 9.660 -2.286 7.003 1.00 0.98 O ATOM 269 CB ALA A 19 11.301 -4.867 7.675 1.00 1.13 C ATOM 0 H ALA A 19 9.462 -6.415 7.994 1.00 0.74 H new ATOM 0 HA ALA A 19 9.985 -3.768 9.021 1.00 0.85 H new ATOM 0 HB1 ALA A 19 11.923 -4.007 7.428 1.00 1.13 H new ATOM 0 HB2 ALA A 19 11.769 -5.433 8.480 1.00 1.13 H new ATOM 0 HB3 ALA A 19 11.197 -5.504 6.797 1.00 1.13 H new ATOM 275 N LYS A 20 8.324 -3.926 6.249 1.00 0.57 N ATOM 276 CA LYS A 20 7.791 -3.200 5.078 1.00 0.56 C ATOM 277 C LYS A 20 6.389 -2.624 5.311 1.00 0.40 C ATOM 278 O LYS A 20 5.478 -3.358 5.701 1.00 0.30 O ATOM 279 CB LYS A 20 7.754 -4.156 3.879 1.00 0.66 C ATOM 280 CG LYS A 20 9.101 -4.816 3.523 1.00 0.86 C ATOM 281 CD LYS A 20 8.928 -6.336 3.460 1.00 1.00 C ATOM 282 CE LYS A 20 10.263 -7.032 3.184 1.00 1.27 C ATOM 283 NZ LYS A 20 10.092 -8.491 2.998 1.00 2.15 N ATOM 0 H LYS A 20 7.894 -4.842 6.379 1.00 0.57 H new ATOM 0 HA LYS A 20 8.452 -2.354 4.891 1.00 0.56 H new ATOM 0 HB2 LYS A 20 7.026 -4.941 4.083 1.00 0.66 H new ATOM 0 HB3 LYS A 20 7.395 -3.607 3.008 1.00 0.66 H new ATOM 0 HG2 LYS A 20 9.459 -4.441 2.564 1.00 0.86 H new ATOM 0 HG3 LYS A 20 9.853 -4.556 4.268 1.00 0.86 H new ATOM 0 HD2 LYS A 20 8.514 -6.697 4.401 1.00 1.00 H new ATOM 0 HD3 LYS A 20 8.213 -6.592 2.678 1.00 1.00 H new ATOM 0 HE2 LYS A 20 10.720 -6.603 2.292 1.00 1.27 H new ATOM 0 HE3 LYS A 20 10.947 -6.848 4.012 1.00 1.27 H new ATOM 0 HZ1 LYS A 20 11.017 -8.928 2.813 1.00 2.15 H new ATOM 0 HZ2 LYS A 20 9.679 -8.905 3.858 1.00 2.15 H new ATOM 0 HZ3 LYS A 20 9.459 -8.666 2.192 1.00 2.15 H new ATOM 297 N ARG A 21 6.174 -1.345 4.973 1.00 0.50 N ATOM 298 CA ARG A 21 4.841 -0.704 4.918 1.00 0.48 C ATOM 299 C ARG A 21 4.727 0.262 3.733 1.00 0.56 C ATOM 300 O ARG A 21 5.743 0.661 3.178 1.00 0.74 O ATOM 301 CB ARG A 21 4.512 -0.052 6.284 1.00 0.50 C ATOM 302 CG ARG A 21 4.740 1.467 6.377 1.00 0.64 C ATOM 303 CD ARG A 21 4.339 2.022 7.753 1.00 0.62 C ATOM 304 NE ARG A 21 4.071 3.472 7.693 1.00 0.76 N ATOM 305 CZ ARG A 21 4.890 4.463 7.992 1.00 1.37 C ATOM 306 NH1 ARG A 21 6.129 4.293 8.336 1.00 1.97 N ATOM 307 NH2 ARG A 21 4.491 5.696 7.956 1.00 1.53 N ATOM 0 H ARG A 21 6.932 -0.710 4.724 1.00 0.50 H new ATOM 0 HA ARG A 21 4.083 -1.467 4.738 1.00 0.48 H new ATOM 0 HB2 ARG A 21 3.468 -0.258 6.521 1.00 0.50 H new ATOM 0 HB3 ARG A 21 5.115 -0.538 7.051 1.00 0.50 H new ATOM 0 HG2 ARG A 21 5.790 1.689 6.188 1.00 0.64 H new ATOM 0 HG3 ARG A 21 4.163 1.969 5.600 1.00 0.64 H new ATOM 0 HD2 ARG A 21 3.451 1.501 8.112 1.00 0.62 H new ATOM 0 HD3 ARG A 21 5.135 1.827 8.471 1.00 0.62 H new ATOM 0 HE ARG A 21 3.138 3.742 7.382 1.00 0.76 H new ATOM 0 HH11 ARG A 21 6.520 3.352 8.387 1.00 1.97 H new ATOM 0 HH12 ARG A 21 6.713 5.100 8.556 1.00 1.97 H new ATOM 0 HH21 ARG A 21 3.530 5.913 7.693 1.00 1.53 H new ATOM 0 HH22 ARG A 21 5.138 6.449 8.190 1.00 1.53 H new ATOM 321 N CYS A 22 3.520 0.710 3.389 1.00 0.56 N ATOM 322 CA CYS A 22 3.278 1.672 2.309 1.00 0.64 C ATOM 323 C CYS A 22 4.108 2.974 2.370 1.00 0.91 C ATOM 324 O CYS A 22 4.663 3.426 1.369 1.00 1.48 O ATOM 325 CB CYS A 22 1.779 1.961 2.341 1.00 0.59 C ATOM 326 SG CYS A 22 0.913 0.477 1.865 1.00 0.47 S ATOM 0 H CYS A 22 2.666 0.411 3.860 1.00 0.56 H new ATOM 0 HA CYS A 22 3.608 1.229 1.369 1.00 0.64 H new ATOM 0 HB2 CYS A 22 1.474 2.275 3.339 1.00 0.59 H new ATOM 0 HB3 CYS A 22 1.535 2.778 1.661 1.00 0.59 H new ATOM 331 N GLY A 23 4.273 3.555 3.557 1.00 1.22 N ATOM 332 CA GLY A 23 5.189 4.672 3.784 1.00 1.56 C ATOM 333 C GLY A 23 6.651 4.390 3.382 1.00 2.11 C ATOM 334 O GLY A 23 7.231 5.155 2.608 1.00 2.93 O ATOM 0 H GLY A 23 3.771 3.262 4.395 1.00 1.22 H new ATOM 0 HA2 GLY A 23 4.832 5.538 3.226 1.00 1.56 H new ATOM 0 HA3 GLY A 23 5.161 4.940 4.840 1.00 1.56 H new ATOM 338 N THR A 24 7.227 3.259 3.818 1.00 2.08 N ATOM 339 CA THR A 24 8.624 2.866 3.512 1.00 2.82 C ATOM 340 C THR A 24 8.801 2.220 2.132 1.00 2.52 C ATOM 341 O THR A 24 9.916 2.189 1.603 1.00 3.31 O ATOM 342 CB THR A 24 9.222 1.937 4.579 1.00 3.52 C ATOM 343 OG1 THR A 24 8.546 0.701 4.631 1.00 3.95 O ATOM 344 CG2 THR A 24 9.197 2.545 5.978 1.00 3.92 C ATOM 0 H THR A 24 6.736 2.580 4.400 1.00 2.08 H new ATOM 0 HA THR A 24 9.167 3.811 3.510 1.00 2.82 H new ATOM 0 HB THR A 24 10.258 1.789 4.276 1.00 3.52 H new ATOM 0 HG1 THR A 24 8.953 0.134 5.319 1.00 3.95 H new ATOM 0 HG21 THR A 24 9.632 1.842 6.688 1.00 3.92 H new ATOM 0 HG22 THR A 24 9.774 3.470 5.983 1.00 3.92 H new ATOM 0 HG23 THR A 24 8.167 2.758 6.264 1.00 3.92 H new ATOM 352 N CYS A 25 7.700 1.776 1.518 1.00 1.58 N ATOM 353 CA CYS A 25 7.565 1.484 0.089 1.00 1.06 C ATOM 354 C CYS A 25 7.772 2.738 -0.775 1.00 0.85 C ATOM 355 O CYS A 25 8.317 2.674 -1.876 1.00 1.99 O ATOM 356 CB CYS A 25 6.154 0.928 -0.134 1.00 1.02 C ATOM 357 SG CYS A 25 5.776 0.649 -1.847 1.00 0.80 S ATOM 0 H CYS A 25 6.836 1.602 2.031 1.00 1.58 H new ATOM 0 HA CYS A 25 8.329 0.765 -0.206 1.00 1.06 H new ATOM 0 HB2 CYS A 25 6.049 -0.009 0.412 1.00 1.02 H new ATOM 0 HB3 CYS A 25 5.426 1.623 0.284 1.00 1.02 H new ATOM 362 N ARG A 26 7.371 3.909 -0.258 1.00 1.89 N ATOM 363 CA ARG A 26 7.430 5.214 -0.944 1.00 2.66 C ATOM 364 C ARG A 26 6.556 5.301 -2.200 1.00 1.92 C ATOM 365 O ARG A 26 6.699 6.242 -2.978 1.00 2.23 O ATOM 366 CB ARG A 26 8.883 5.669 -1.186 1.00 3.82 C ATOM 367 CG ARG A 26 9.820 5.329 -0.017 1.00 4.42 C ATOM 368 CD ARG A 26 11.180 5.999 -0.168 1.00 4.94 C ATOM 369 NE ARG A 26 11.131 7.442 0.160 1.00 6.20 N ATOM 370 CZ ARG A 26 12.053 8.349 -0.119 1.00 6.93 C ATOM 371 NH1 ARG A 26 13.142 8.069 -0.767 1.00 6.88 N ATOM 372 NH2 ARG A 26 11.903 9.585 0.248 1.00 8.21 N ATOM 0 H ARG A 26 6.982 3.979 0.683 1.00 1.89 H new ATOM 0 HA ARG A 26 6.983 5.931 -0.255 1.00 2.66 H new ATOM 0 HB2 ARG A 26 9.259 5.199 -2.095 1.00 3.82 H new ATOM 0 HB3 ARG A 26 8.898 6.746 -1.355 1.00 3.82 H new ATOM 0 HG2 ARG A 26 9.361 5.645 0.920 1.00 4.42 H new ATOM 0 HG3 ARG A 26 9.952 4.249 0.041 1.00 4.42 H new ATOM 0 HD2 ARG A 26 11.901 5.504 0.483 1.00 4.94 H new ATOM 0 HD3 ARG A 26 11.534 5.872 -1.191 1.00 4.94 H new ATOM 0 HE ARG A 26 10.300 7.771 0.652 1.00 6.20 H new ATOM 0 HH11 ARG A 26 13.316 7.115 -1.085 1.00 6.88 H new ATOM 0 HH12 ARG A 26 13.824 8.803 -0.959 1.00 6.88 H new ATOM 0 HH21 ARG A 26 11.066 9.868 0.758 1.00 8.21 H new ATOM 0 HH22 ARG A 26 12.622 10.274 0.026 1.00 8.21 H new ATOM 386 N GLN A 27 5.659 4.334 -2.399 1.00 1.13 N ATOM 387 CA GLN A 27 4.593 4.396 -3.404 1.00 1.03 C ATOM 388 C GLN A 27 3.294 4.972 -2.817 1.00 1.14 C ATOM 389 O GLN A 27 2.444 5.429 -3.577 1.00 1.95 O ATOM 390 CB GLN A 27 4.379 3.003 -4.010 1.00 1.41 C ATOM 391 CG GLN A 27 5.637 2.461 -4.713 1.00 1.95 C ATOM 392 CD GLN A 27 5.912 3.125 -6.059 1.00 2.04 C ATOM 393 OE1 GLN A 27 6.703 4.054 -6.191 1.00 2.32 O ATOM 394 NE2 GLN A 27 5.281 2.663 -7.113 1.00 2.80 N ATOM 0 H GLN A 27 5.652 3.470 -1.857 1.00 1.13 H new ATOM 0 HA GLN A 27 4.897 5.077 -4.199 1.00 1.03 H new ATOM 0 HB2 GLN A 27 4.081 2.311 -3.223 1.00 1.41 H new ATOM 0 HB3 GLN A 27 3.558 3.045 -4.725 1.00 1.41 H new ATOM 0 HG2 GLN A 27 6.499 2.606 -4.062 1.00 1.95 H new ATOM 0 HG3 GLN A 27 5.527 1.387 -4.862 1.00 1.95 H new ATOM 0 HE21 GLN A 27 4.621 1.891 -7.015 1.00 2.80 H new ATOM 0 HE22 GLN A 27 5.450 3.076 -8.030 1.00 2.80 H new ATOM 403 N PHE A 28 3.159 5.028 -1.485 1.00 0.88 N ATOM 404 CA PHE A 28 2.051 5.704 -0.809 1.00 0.83 C ATOM 405 C PHE A 28 1.923 7.165 -1.254 1.00 0.79 C ATOM 406 O PHE A 28 2.920 7.875 -1.408 1.00 1.03 O ATOM 407 CB PHE A 28 2.247 5.641 0.710 1.00 0.82 C ATOM 408 CG PHE A 28 1.184 6.393 1.491 1.00 0.81 C ATOM 409 CD1 PHE A 28 -0.148 5.934 1.494 1.00 1.70 C ATOM 410 CD2 PHE A 28 1.512 7.589 2.157 1.00 1.89 C ATOM 411 CE1 PHE A 28 -1.146 6.671 2.156 1.00 1.68 C ATOM 412 CE2 PHE A 28 0.516 8.323 2.823 1.00 2.06 C ATOM 413 CZ PHE A 28 -0.813 7.865 2.819 1.00 1.10 C ATOM 0 H PHE A 28 3.825 4.599 -0.842 1.00 0.88 H new ATOM 0 HA PHE A 28 1.131 5.187 -1.083 1.00 0.83 H new ATOM 0 HB2 PHE A 28 2.248 4.598 1.025 1.00 0.82 H new ATOM 0 HB3 PHE A 28 3.226 6.050 0.959 1.00 0.82 H new ATOM 0 HD1 PHE A 28 -0.403 5.015 0.987 1.00 1.70 H new ATOM 0 HD2 PHE A 28 2.532 7.943 2.156 1.00 1.89 H new ATOM 0 HE1 PHE A 28 -2.167 6.320 2.155 1.00 1.68 H new ATOM 0 HE2 PHE A 28 0.771 9.238 3.337 1.00 2.06 H new ATOM 0 HZ PHE A 28 -1.580 8.432 3.326 1.00 1.10 H new ATOM 423 N ARG A 29 0.681 7.617 -1.430 1.00 0.64 N ATOM 424 CA ARG A 29 0.336 8.926 -1.982 1.00 0.60 C ATOM 425 C ARG A 29 -0.826 9.522 -1.161 1.00 0.73 C ATOM 426 O ARG A 29 -1.952 9.041 -1.276 1.00 0.76 O ATOM 427 CB ARG A 29 0.022 8.689 -3.473 1.00 0.52 C ATOM 428 CG ARG A 29 -0.317 9.950 -4.263 1.00 0.69 C ATOM 429 CD ARG A 29 0.869 10.917 -4.363 1.00 0.86 C ATOM 430 NE ARG A 29 0.504 12.112 -5.138 1.00 1.06 N ATOM 431 CZ ARG A 29 1.270 13.146 -5.427 1.00 1.48 C ATOM 432 NH1 ARG A 29 2.509 13.236 -5.043 1.00 1.90 N ATOM 433 NH2 ARG A 29 0.761 14.115 -6.126 1.00 1.73 N ATOM 0 H ARG A 29 -0.139 7.063 -1.184 1.00 0.64 H new ATOM 0 HA ARG A 29 1.137 9.662 -1.919 1.00 0.60 H new ATOM 0 HB2 ARG A 29 0.881 8.205 -3.938 1.00 0.52 H new ATOM 0 HB3 ARG A 29 -0.815 7.994 -3.548 1.00 0.52 H new ATOM 0 HG2 ARG A 29 -0.639 9.671 -5.266 1.00 0.69 H new ATOM 0 HG3 ARG A 29 -1.157 10.458 -3.788 1.00 0.69 H new ATOM 0 HD2 ARG A 29 1.190 11.210 -3.364 1.00 0.86 H new ATOM 0 HD3 ARG A 29 1.714 10.416 -4.835 1.00 0.86 H new ATOM 0 HE ARG A 29 -0.452 12.145 -5.493 1.00 1.06 H new ATOM 0 HH11 ARG A 29 2.928 12.486 -4.493 1.00 1.90 H new ATOM 0 HH12 ARG A 29 3.062 14.056 -5.292 1.00 1.90 H new ATOM 0 HH21 ARG A 29 -0.209 14.064 -6.437 1.00 1.73 H new ATOM 0 HH22 ARG A 29 1.331 14.927 -6.364 1.00 1.73 H new ATOM 447 N PRO A 30 -0.591 10.524 -0.293 1.00 0.94 N ATOM 448 CA PRO A 30 -1.605 10.986 0.658 1.00 1.11 C ATOM 449 C PRO A 30 -2.825 11.636 -0.033 1.00 1.19 C ATOM 450 O PRO A 30 -2.678 12.201 -1.120 1.00 1.20 O ATOM 451 CB PRO A 30 -0.875 11.954 1.598 1.00 1.36 C ATOM 452 CG PRO A 30 0.295 12.461 0.755 1.00 1.84 C ATOM 453 CD PRO A 30 0.659 11.243 -0.091 1.00 1.18 C ATOM 0 HA PRO A 30 -2.035 10.149 1.208 1.00 1.11 H new ATOM 0 HB2 PRO A 30 -1.524 12.770 1.915 1.00 1.36 H new ATOM 0 HB3 PRO A 30 -0.530 11.452 2.502 1.00 1.36 H new ATOM 0 HG2 PRO A 30 0.009 13.312 0.136 1.00 1.84 H new ATOM 0 HG3 PRO A 30 1.130 12.785 1.376 1.00 1.84 H new ATOM 0 HD2 PRO A 30 1.098 11.543 -1.043 1.00 1.18 H new ATOM 0 HD3 PRO A 30 1.394 10.618 0.416 1.00 1.18 H new ATOM 461 N PRO A 31 -4.022 11.604 0.592 1.00 1.31 N ATOM 462 CA PRO A 31 -4.303 11.068 1.932 1.00 1.36 C ATOM 463 C PRO A 31 -4.477 9.538 1.995 1.00 1.13 C ATOM 464 O PRO A 31 -4.153 8.938 3.021 1.00 1.06 O ATOM 465 CB PRO A 31 -5.591 11.779 2.366 1.00 1.66 C ATOM 466 CG PRO A 31 -6.330 12.032 1.054 1.00 1.68 C ATOM 467 CD PRO A 31 -5.193 12.298 0.067 1.00 1.52 C ATOM 0 HA PRO A 31 -3.452 11.252 2.588 1.00 1.36 H new ATOM 0 HB2 PRO A 31 -6.180 11.161 3.044 1.00 1.66 H new ATOM 0 HB3 PRO A 31 -5.376 12.710 2.890 1.00 1.66 H new ATOM 0 HG2 PRO A 31 -6.930 11.172 0.756 1.00 1.68 H new ATOM 0 HG3 PRO A 31 -7.007 12.883 1.129 1.00 1.68 H new ATOM 0 HD2 PRO A 31 -5.448 11.932 -0.927 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -5.002 13.367 -0.026 1.00 1.52 H new ATOM 475 N SER A 32 -4.981 8.905 0.928 1.00 1.10 N ATOM 476 CA SER A 32 -5.380 7.487 0.922 1.00 1.01 C ATOM 477 C SER A 32 -5.202 6.814 -0.456 1.00 0.90 C ATOM 478 O SER A 32 -5.975 5.935 -0.832 1.00 1.06 O ATOM 479 CB SER A 32 -6.819 7.379 1.461 1.00 1.27 C ATOM 480 OG SER A 32 -7.162 6.067 1.872 1.00 2.89 O ATOM 0 H SER A 32 -5.126 9.368 0.031 1.00 1.10 H new ATOM 0 HA SER A 32 -4.712 6.930 1.579 1.00 1.01 H new ATOM 0 HB2 SER A 32 -6.937 8.060 2.304 1.00 1.27 H new ATOM 0 HB3 SER A 32 -7.515 7.705 0.688 1.00 1.27 H new ATOM 0 HG SER A 32 -6.375 5.629 2.259 1.00 2.89 H new ATOM 486 N SER A 33 -4.191 7.223 -1.229 1.00 0.78 N ATOM 487 CA SER A 33 -3.861 6.688 -2.561 1.00 0.68 C ATOM 488 C SER A 33 -2.478 6.023 -2.585 1.00 0.50 C ATOM 489 O SER A 33 -1.716 6.071 -1.616 1.00 0.48 O ATOM 490 CB SER A 33 -3.930 7.798 -3.625 1.00 0.73 C ATOM 491 OG SER A 33 -5.194 8.442 -3.654 1.00 0.87 O ATOM 0 H SER A 33 -3.554 7.964 -0.936 1.00 0.78 H new ATOM 0 HA SER A 33 -4.603 5.924 -2.793 1.00 0.68 H new ATOM 0 HB2 SER A 33 -3.153 8.537 -3.426 1.00 0.73 H new ATOM 0 HB3 SER A 33 -3.720 7.371 -4.606 1.00 0.73 H new ATOM 0 HG SER A 33 -5.190 9.139 -4.343 1.00 0.87 H new ATOM 497 N CYS A 34 -2.129 5.410 -3.715 1.00 0.47 N ATOM 498 CA CYS A 34 -0.799 4.871 -4.005 1.00 0.39 C ATOM 499 C CYS A 34 -0.382 5.171 -5.461 1.00 0.51 C ATOM 500 O CYS A 34 -1.126 5.760 -6.253 1.00 0.76 O ATOM 501 CB CYS A 34 -0.817 3.376 -3.650 1.00 0.34 C ATOM 502 SG CYS A 34 0.711 2.487 -3.963 1.00 0.41 S ATOM 0 H CYS A 34 -2.787 5.269 -4.482 1.00 0.47 H new ATOM 0 HA CYS A 34 -0.033 5.355 -3.399 1.00 0.39 H new ATOM 0 HB2 CYS A 34 -1.066 3.275 -2.594 1.00 0.34 H new ATOM 0 HB3 CYS A 34 -1.617 2.897 -4.213 1.00 0.34 H new ATOM 507 N ILE A 35 0.844 4.790 -5.803 1.00 0.45 N ATOM 508 CA ILE A 35 1.441 4.850 -7.145 1.00 0.60 C ATOM 509 C ILE A 35 1.442 3.445 -7.779 1.00 0.53 C ATOM 510 O ILE A 35 1.363 3.320 -9.005 1.00 0.71 O ATOM 511 CB ILE A 35 2.843 5.511 -7.058 1.00 0.92 C ATOM 512 CG1 ILE A 35 2.711 6.979 -6.571 1.00 1.06 C ATOM 513 CG2 ILE A 35 3.579 5.484 -8.412 1.00 1.30 C ATOM 514 CD1 ILE A 35 4.033 7.636 -6.157 1.00 1.85 C ATOM 0 H ILE A 35 1.491 4.407 -5.114 1.00 0.45 H new ATOM 0 HA ILE A 35 0.848 5.478 -7.810 1.00 0.60 H new ATOM 0 HB ILE A 35 3.430 4.933 -6.344 1.00 0.92 H new ATOM 0 HG12 ILE A 35 2.259 7.572 -7.366 1.00 1.06 H new ATOM 0 HG13 ILE A 35 2.026 7.007 -5.724 1.00 1.06 H new ATOM 0 HG21 ILE A 35 4.555 5.957 -8.305 1.00 1.30 H new ATOM 0 HG22 ILE A 35 3.709 4.451 -8.735 1.00 1.30 H new ATOM 0 HG23 ILE A 35 2.993 6.025 -9.155 1.00 1.30 H new ATOM 0 HD11 ILE A 35 3.845 8.659 -5.831 1.00 1.85 H new ATOM 0 HD12 ILE A 35 4.479 7.071 -5.339 1.00 1.85 H new ATOM 0 HD13 ILE A 35 4.716 7.646 -7.006 1.00 1.85 H new ATOM 526 N THR A 36 1.427 2.377 -6.977 1.00 0.51 N ATOM 527 CA THR A 36 1.326 0.991 -7.472 1.00 0.70 C ATOM 528 C THR A 36 -0.100 0.444 -7.423 1.00 0.70 C ATOM 529 O THR A 36 -0.428 -0.424 -8.233 1.00 0.99 O ATOM 530 CB THR A 36 2.259 0.027 -6.722 1.00 0.95 C ATOM 531 OG1 THR A 36 3.376 0.687 -6.183 1.00 1.16 O ATOM 532 CG2 THR A 36 2.827 -1.039 -7.650 1.00 1.83 C ATOM 0 H THR A 36 1.485 2.444 -5.961 1.00 0.51 H new ATOM 0 HA THR A 36 1.640 1.047 -8.514 1.00 0.70 H new ATOM 0 HB THR A 36 1.642 -0.410 -5.937 1.00 0.95 H new ATOM 0 HG1 THR A 36 3.165 1.004 -5.280 1.00 1.16 H new ATOM 0 HG21 THR A 36 3.482 -1.702 -7.085 1.00 1.83 H new ATOM 0 HG22 THR A 36 2.011 -1.617 -8.082 1.00 1.83 H new ATOM 0 HG23 THR A 36 3.396 -0.561 -8.448 1.00 1.83 H new ATOM 540 N VAL A 37 -0.958 0.955 -6.529 1.00 0.55 N ATOM 541 CA VAL A 37 -2.322 0.429 -6.315 1.00 0.62 C ATOM 542 C VAL A 37 -3.421 1.499 -6.316 1.00 0.60 C ATOM 543 O VAL A 37 -3.161 2.691 -6.160 1.00 0.59 O ATOM 544 CB VAL A 37 -2.417 -0.459 -5.055 1.00 0.71 C ATOM 545 CG1 VAL A 37 -1.301 -1.503 -5.007 1.00 2.13 C ATOM 546 CG2 VAL A 37 -2.381 0.286 -3.722 1.00 1.79 C ATOM 0 H VAL A 37 -0.729 1.748 -5.930 1.00 0.55 H new ATOM 0 HA VAL A 37 -2.511 -0.195 -7.189 1.00 0.62 H new ATOM 0 HB VAL A 37 -3.400 -0.917 -5.161 1.00 0.71 H new ATOM 0 HG11 VAL A 37 -1.405 -2.106 -4.105 1.00 2.13 H new ATOM 0 HG12 VAL A 37 -1.367 -2.147 -5.884 1.00 2.13 H new ATOM 0 HG13 VAL A 37 -0.333 -1.001 -4.998 1.00 2.13 H new ATOM 0 HG21 VAL A 37 -2.454 -0.430 -2.903 1.00 1.79 H new ATOM 0 HG22 VAL A 37 -1.445 0.838 -3.639 1.00 1.79 H new ATOM 0 HG23 VAL A 37 -3.218 0.982 -3.671 1.00 1.79 H new ATOM 556 N GLU A 38 -4.666 1.061 -6.502 1.00 0.66 N ATOM 557 CA GLU A 38 -5.891 1.844 -6.289 1.00 0.66 C ATOM 558 C GLU A 38 -6.014 2.445 -4.879 1.00 0.69 C ATOM 559 O GLU A 38 -5.570 1.868 -3.888 1.00 0.95 O ATOM 560 CB GLU A 38 -7.123 0.941 -6.461 1.00 0.84 C ATOM 561 CG GLU A 38 -7.595 0.735 -7.903 1.00 1.04 C ATOM 562 CD GLU A 38 -8.936 -0.015 -7.982 1.00 1.99 C ATOM 563 OE1 GLU A 38 -9.572 -0.010 -9.064 1.00 2.84 O ATOM 564 OE2 GLU A 38 -9.404 -0.598 -6.975 1.00 3.08 O ATOM 0 H GLU A 38 -4.861 0.111 -6.819 1.00 0.66 H new ATOM 0 HA GLU A 38 -5.838 2.651 -7.020 1.00 0.66 H new ATOM 0 HB2 GLU A 38 -6.900 -0.034 -6.028 1.00 0.84 H new ATOM 0 HB3 GLU A 38 -7.946 1.365 -5.885 1.00 0.84 H new ATOM 0 HG2 GLU A 38 -7.695 1.704 -8.391 1.00 1.04 H new ATOM 0 HG3 GLU A 38 -6.837 0.177 -8.454 1.00 1.04 H new ATOM 571 N SER A 39 -6.783 3.529 -4.792 1.00 0.68 N ATOM 572 CA SER A 39 -7.366 4.037 -3.546 1.00 0.91 C ATOM 573 C SER A 39 -8.721 3.350 -3.257 1.00 1.29 C ATOM 574 O SER A 39 -9.382 2.898 -4.206 1.00 1.49 O ATOM 575 CB SER A 39 -7.490 5.564 -3.633 1.00 1.06 C ATOM 576 OG SER A 39 -8.369 5.964 -4.670 1.00 1.70 O ATOM 0 H SER A 39 -7.026 4.095 -5.605 1.00 0.68 H new ATOM 0 HA SER A 39 -6.713 3.798 -2.706 1.00 0.91 H new ATOM 0 HB2 SER A 39 -7.850 5.954 -2.681 1.00 1.06 H new ATOM 0 HB3 SER A 39 -6.505 5.999 -3.804 1.00 1.06 H new ATOM 0 HG SER A 39 -8.424 6.942 -4.693 1.00 1.70 H new ATOM 582 N PRO A 40 -9.176 3.262 -1.989 1.00 1.46 N ATOM 583 CA PRO A 40 -8.523 3.746 -0.767 1.00 1.27 C ATOM 584 C PRO A 40 -7.422 2.804 -0.241 1.00 1.06 C ATOM 585 O PRO A 40 -7.534 1.581 -0.339 1.00 1.28 O ATOM 586 CB PRO A 40 -9.657 3.894 0.250 1.00 1.59 C ATOM 587 CG PRO A 40 -10.622 2.778 -0.144 1.00 2.14 C ATOM 588 CD PRO A 40 -10.496 2.733 -1.667 1.00 1.92 C ATOM 0 HA PRO A 40 -8.000 4.683 -0.959 1.00 1.27 H new ATOM 0 HB2 PRO A 40 -9.299 3.775 1.273 1.00 1.59 H new ATOM 0 HB3 PRO A 40 -10.128 4.875 0.189 1.00 1.59 H new ATOM 0 HG2 PRO A 40 -10.346 1.827 0.312 1.00 2.14 H new ATOM 0 HG3 PRO A 40 -11.642 2.998 0.170 1.00 2.14 H new ATOM 0 HD2 PRO A 40 -10.606 1.713 -2.035 1.00 1.92 H new ATOM 0 HD3 PRO A 40 -11.278 3.328 -2.139 1.00 1.92 H new ATOM 596 N ILE A 41 -6.384 3.384 0.367 1.00 0.75 N ATOM 597 CA ILE A 41 -5.230 2.699 0.977 1.00 0.67 C ATOM 598 C ILE A 41 -4.750 3.443 2.246 1.00 0.58 C ATOM 599 O ILE A 41 -5.107 4.601 2.464 1.00 0.64 O ATOM 600 CB ILE A 41 -4.120 2.521 -0.098 1.00 0.64 C ATOM 601 CG1 ILE A 41 -3.613 1.067 -0.208 1.00 1.08 C ATOM 602 CG2 ILE A 41 -2.953 3.515 0.030 1.00 1.26 C ATOM 603 CD1 ILE A 41 -2.983 0.450 1.047 1.00 1.90 C ATOM 0 H ILE A 41 -6.318 4.398 0.454 1.00 0.75 H new ATOM 0 HA ILE A 41 -5.518 1.705 1.318 1.00 0.67 H new ATOM 0 HB ILE A 41 -4.619 2.763 -1.037 1.00 0.64 H new ATOM 0 HG12 ILE A 41 -4.451 0.439 -0.510 1.00 1.08 H new ATOM 0 HG13 ILE A 41 -2.877 1.025 -1.011 1.00 1.08 H new ATOM 0 HG21 ILE A 41 -2.223 3.323 -0.757 1.00 1.26 H new ATOM 0 HG22 ILE A 41 -3.330 4.533 -0.066 1.00 1.26 H new ATOM 0 HG23 ILE A 41 -2.477 3.394 1.003 1.00 1.26 H new ATOM 0 HD11 ILE A 41 -2.670 -0.572 0.832 1.00 1.90 H new ATOM 0 HD12 ILE A 41 -2.116 1.039 1.346 1.00 1.90 H new ATOM 0 HD13 ILE A 41 -3.714 0.444 1.855 1.00 1.90 H new ATOM 615 N SER A 42 -3.932 2.805 3.084 1.00 0.83 N ATOM 616 CA SER A 42 -3.380 3.371 4.328 1.00 0.89 C ATOM 617 C SER A 42 -1.874 3.608 4.221 1.00 0.85 C ATOM 618 O SER A 42 -1.187 2.858 3.534 1.00 0.80 O ATOM 619 CB SER A 42 -3.660 2.396 5.472 1.00 1.01 C ATOM 620 OG SER A 42 -3.291 2.937 6.727 1.00 1.19 O ATOM 0 H SER A 42 -3.622 1.848 2.915 1.00 0.83 H new ATOM 0 HA SER A 42 -3.856 4.334 4.512 1.00 0.89 H new ATOM 0 HB2 SER A 42 -4.720 2.143 5.483 1.00 1.01 H new ATOM 0 HB3 SER A 42 -3.113 1.469 5.301 1.00 1.01 H new ATOM 0 HG SER A 42 -2.512 2.455 7.075 1.00 1.19 H new ATOM 626 N GLU A 43 -1.311 4.547 4.993 1.00 0.91 N ATOM 627 CA GLU A 43 0.149 4.749 5.066 1.00 0.90 C ATOM 628 C GLU A 43 0.924 3.526 5.597 1.00 0.86 C ATOM 629 O GLU A 43 2.154 3.501 5.550 1.00 0.95 O ATOM 630 CB GLU A 43 0.494 5.994 5.901 1.00 1.03 C ATOM 631 CG GLU A 43 0.139 5.873 7.387 1.00 1.11 C ATOM 632 CD GLU A 43 0.813 6.968 8.221 1.00 1.44 C ATOM 633 OE1 GLU A 43 2.038 6.864 8.487 1.00 2.82 O ATOM 634 OE2 GLU A 43 0.117 7.926 8.634 1.00 1.76 O ATOM 0 H GLU A 43 -1.846 5.185 5.582 1.00 0.91 H new ATOM 0 HA GLU A 43 0.472 4.897 4.036 1.00 0.90 H new ATOM 0 HB2 GLU A 43 1.561 6.195 5.809 1.00 1.03 H new ATOM 0 HB3 GLU A 43 -0.029 6.854 5.483 1.00 1.03 H new ATOM 0 HG2 GLU A 43 -0.942 5.936 7.509 1.00 1.11 H new ATOM 0 HG3 GLU A 43 0.445 4.894 7.756 1.00 1.11 H new ATOM 641 N ASN A 44 0.225 2.504 6.102 1.00 0.82 N ATOM 642 CA ASN A 44 0.779 1.247 6.600 1.00 0.81 C ATOM 643 C ASN A 44 0.244 -0.020 5.887 1.00 0.70 C ATOM 644 O ASN A 44 0.629 -1.124 6.269 1.00 1.31 O ATOM 645 CB ASN A 44 0.581 1.205 8.129 1.00 1.01 C ATOM 646 CG ASN A 44 -0.845 1.100 8.605 1.00 1.17 C ATOM 647 OD1 ASN A 44 -1.808 1.078 7.854 1.00 1.76 O ATOM 648 ND2 ASN A 44 -0.998 1.136 9.899 1.00 1.55 N ATOM 0 H ASN A 44 -0.792 2.536 6.177 1.00 0.82 H new ATOM 0 HA ASN A 44 1.843 1.228 6.363 1.00 0.81 H new ATOM 0 HB2 ASN A 44 1.139 0.357 8.525 1.00 1.01 H new ATOM 0 HB3 ASN A 44 1.022 2.105 8.558 1.00 1.01 H new ATOM 0 HD21 ASN A 44 -1.935 1.146 10.302 1.00 1.55 H new ATOM 0 HD22 ASN A 44 -0.181 1.154 10.509 1.00 1.55 H new ATOM 655 N GLY A 45 -0.614 0.122 4.870 1.00 0.89 N ATOM 656 CA GLY A 45 -1.467 -0.940 4.311 1.00 0.93 C ATOM 657 C GLY A 45 -0.820 -1.964 3.364 1.00 1.07 C ATOM 658 O GLY A 45 -1.479 -2.381 2.415 1.00 2.20 O ATOM 0 H GLY A 45 -0.740 1.015 4.393 1.00 0.89 H new ATOM 0 HA2 GLY A 45 -1.907 -1.488 5.144 1.00 0.93 H new ATOM 0 HA3 GLY A 45 -2.287 -0.462 3.775 1.00 0.93 H new ATOM 662 N TRP A 46 0.441 -2.334 3.613 1.00 0.54 N ATOM 663 CA TRP A 46 1.379 -3.003 2.692 1.00 0.45 C ATOM 664 C TRP A 46 0.765 -3.959 1.653 1.00 0.38 C ATOM 665 O TRP A 46 0.031 -4.882 2.013 1.00 0.37 O ATOM 666 CB TRP A 46 2.377 -3.820 3.522 1.00 0.48 C ATOM 667 CG TRP A 46 3.468 -4.479 2.732 1.00 0.49 C ATOM 668 CD1 TRP A 46 4.588 -3.865 2.296 1.00 0.57 C ATOM 669 CD2 TRP A 46 3.529 -5.840 2.191 1.00 0.49 C ATOM 670 NE1 TRP A 46 5.350 -4.750 1.560 1.00 0.59 N ATOM 671 CE2 TRP A 46 4.751 -5.985 1.467 1.00 0.54 C ATOM 672 CE3 TRP A 46 2.673 -6.963 2.220 1.00 0.54 C ATOM 673 CZ2 TRP A 46 5.111 -7.178 0.819 1.00 0.60 C ATOM 674 CZ3 TRP A 46 3.023 -8.168 1.577 1.00 0.62 C ATOM 675 CH2 TRP A 46 4.238 -8.277 0.875 1.00 0.63 C ATOM 0 H TRP A 46 0.866 -2.164 4.524 1.00 0.54 H new ATOM 0 HA TRP A 46 1.826 -2.189 2.121 1.00 0.45 H new ATOM 0 HB2 TRP A 46 2.832 -3.164 4.264 1.00 0.48 H new ATOM 0 HB3 TRP A 46 1.829 -4.588 4.068 1.00 0.48 H new ATOM 0 HD1 TRP A 46 4.849 -2.836 2.493 1.00 0.57 H new ATOM 0 HE1 TRP A 46 6.248 -4.517 1.137 1.00 0.59 H new ATOM 0 HE3 TRP A 46 1.732 -6.897 2.745 1.00 0.54 H new ATOM 0 HZ2 TRP A 46 6.047 -7.249 0.285 1.00 0.60 H new ATOM 0 HZ3 TRP A 46 2.353 -9.014 1.624 1.00 0.62 H new ATOM 0 HH2 TRP A 46 4.498 -9.202 0.381 1.00 0.63 H new ATOM 686 N CYS A 47 1.182 -3.825 0.388 1.00 0.46 N ATOM 687 CA CYS A 47 0.879 -4.756 -0.699 1.00 0.41 C ATOM 688 C CYS A 47 2.136 -5.450 -1.255 1.00 0.39 C ATOM 689 O CYS A 47 3.277 -5.034 -1.045 1.00 0.43 O ATOM 690 CB CYS A 47 0.107 -4.004 -1.788 1.00 0.41 C ATOM 691 SG CYS A 47 1.224 -3.256 -2.985 1.00 0.40 S ATOM 0 H CYS A 47 1.758 -3.039 0.086 1.00 0.46 H new ATOM 0 HA CYS A 47 0.259 -5.563 -0.307 1.00 0.41 H new ATOM 0 HB2 CYS A 47 -0.569 -4.691 -2.298 1.00 0.41 H new ATOM 0 HB3 CYS A 47 -0.510 -3.231 -1.331 1.00 0.41 H new ATOM 696 N ARG A 48 1.913 -6.527 -2.014 1.00 0.43 N ATOM 697 CA ARG A 48 2.949 -7.404 -2.584 1.00 0.52 C ATOM 698 C ARG A 48 3.660 -6.805 -3.800 1.00 0.56 C ATOM 699 O ARG A 48 4.677 -7.362 -4.232 1.00 0.76 O ATOM 700 CB ARG A 48 2.313 -8.754 -2.959 1.00 0.67 C ATOM 701 CG ARG A 48 1.651 -9.473 -1.769 1.00 1.23 C ATOM 702 CD ARG A 48 0.926 -10.754 -2.199 1.00 2.27 C ATOM 703 NE ARG A 48 1.847 -11.714 -2.827 1.00 2.37 N ATOM 704 CZ ARG A 48 1.956 -12.025 -4.104 1.00 3.40 C ATOM 705 NH1 ARG A 48 1.127 -11.612 -5.021 1.00 4.60 N ATOM 706 NH2 ARG A 48 2.962 -12.762 -4.458 1.00 3.84 N ATOM 0 H ARG A 48 0.970 -6.827 -2.260 1.00 0.43 H new ATOM 0 HA ARG A 48 3.715 -7.533 -1.820 1.00 0.52 H new ATOM 0 HB2 ARG A 48 1.566 -8.591 -3.736 1.00 0.67 H new ATOM 0 HB3 ARG A 48 3.079 -9.402 -3.384 1.00 0.67 H new ATOM 0 HG2 ARG A 48 2.410 -9.719 -1.027 1.00 1.23 H new ATOM 0 HG3 ARG A 48 0.941 -8.799 -1.288 1.00 1.23 H new ATOM 0 HD2 ARG A 48 0.456 -11.215 -1.331 1.00 2.27 H new ATOM 0 HD3 ARG A 48 0.128 -10.504 -2.898 1.00 2.27 H new ATOM 0 HE ARG A 48 2.482 -12.201 -2.194 1.00 2.37 H new ATOM 0 HH11 ARG A 48 0.341 -11.014 -4.766 1.00 4.60 H new ATOM 0 HH12 ARG A 48 1.264 -11.887 -5.994 1.00 4.60 H new ATOM 0 HH21 ARG A 48 3.633 -13.079 -3.758 1.00 3.84 H new ATOM 0 HH22 ARG A 48 3.082 -13.025 -5.436 1.00 3.84 H new ATOM 720 N LEU A 49 3.141 -5.714 -4.372 1.00 0.51 N ATOM 721 CA LEU A 49 3.728 -5.054 -5.543 1.00 0.66 C ATOM 722 C LEU A 49 4.868 -4.114 -5.134 1.00 0.90 C ATOM 723 O LEU A 49 5.944 -4.184 -5.736 1.00 1.76 O ATOM 724 CB LEU A 49 2.645 -4.321 -6.351 1.00 0.96 C ATOM 725 CG LEU A 49 1.475 -5.189 -6.842 1.00 1.49 C ATOM 726 CD1 LEU A 49 0.542 -4.345 -7.712 1.00 2.96 C ATOM 727 CD2 LEU A 49 1.926 -6.387 -7.676 1.00 1.98 C ATOM 0 H LEU A 49 2.293 -5.260 -4.032 1.00 0.51 H new ATOM 0 HA LEU A 49 4.160 -5.819 -6.188 1.00 0.66 H new ATOM 0 HB2 LEU A 49 2.243 -3.516 -5.737 1.00 0.96 H new ATOM 0 HB3 LEU A 49 3.116 -3.856 -7.217 1.00 0.96 H new ATOM 0 HG LEU A 49 0.974 -5.562 -5.949 1.00 1.49 H new ATOM 0 HD11 LEU A 49 -0.287 -4.961 -8.060 1.00 2.96 H new ATOM 0 HD12 LEU A 49 0.154 -3.511 -7.127 1.00 2.96 H new ATOM 0 HD13 LEU A 49 1.093 -3.961 -8.570 1.00 2.96 H new ATOM 0 HD21 LEU A 49 1.054 -6.959 -7.992 1.00 1.98 H new ATOM 0 HD22 LEU A 49 2.467 -6.036 -8.554 1.00 1.98 H new ATOM 0 HD23 LEU A 49 2.579 -7.022 -7.077 1.00 1.98 H new ATOM 739 N TYR A 50 4.668 -3.331 -4.069 1.00 0.69 N ATOM 740 CA TYR A 50 5.713 -2.618 -3.318 1.00 0.80 C ATOM 741 C TYR A 50 6.593 -1.639 -4.139 1.00 1.32 C ATOM 742 O TYR A 50 6.301 -1.313 -5.294 1.00 2.70 O ATOM 743 CB TYR A 50 6.514 -3.686 -2.538 1.00 1.56 C ATOM 744 CG TYR A 50 7.310 -3.176 -1.353 1.00 1.35 C ATOM 745 CD1 TYR A 50 6.633 -2.592 -0.269 1.00 2.51 C ATOM 746 CD2 TYR A 50 8.717 -3.262 -1.339 1.00 2.31 C ATOM 747 CE1 TYR A 50 7.359 -2.100 0.832 1.00 3.16 C ATOM 748 CE2 TYR A 50 9.444 -2.770 -0.238 1.00 3.45 C ATOM 749 CZ TYR A 50 8.764 -2.184 0.851 1.00 3.49 C ATOM 750 OH TYR A 50 9.433 -1.716 1.932 1.00 4.76 O ATOM 0 H TYR A 50 3.736 -3.168 -3.689 1.00 0.69 H new ATOM 0 HA TYR A 50 5.232 -1.920 -2.632 1.00 0.80 H new ATOM 0 HB2 TYR A 50 5.819 -4.448 -2.185 1.00 1.56 H new ATOM 0 HB3 TYR A 50 7.200 -4.176 -3.229 1.00 1.56 H new ATOM 0 HD1 TYR A 50 5.555 -2.521 -0.281 1.00 2.51 H new ATOM 0 HD2 TYR A 50 9.238 -3.706 -2.174 1.00 2.31 H new ATOM 0 HE1 TYR A 50 6.836 -1.656 1.666 1.00 3.16 H new ATOM 0 HE2 TYR A 50 10.522 -2.841 -0.227 1.00 3.45 H new ATOM 0 HH TYR A 50 10.396 -1.843 1.801 1.00 4.76 H new ATOM 760 N ALA A 51 7.679 -1.157 -3.524 1.00 1.54 N ATOM 761 CA ALA A 51 8.502 -0.039 -3.982 1.00 2.32 C ATOM 762 C ALA A 51 8.987 -0.163 -5.438 1.00 2.46 C ATOM 763 O ALA A 51 9.551 -1.190 -5.835 1.00 2.80 O ATOM 764 CB ALA A 51 9.697 0.121 -3.023 1.00 3.41 C ATOM 0 H ALA A 51 8.022 -1.558 -2.651 1.00 1.54 H new ATOM 0 HA ALA A 51 7.870 0.849 -3.970 1.00 2.32 H new ATOM 0 HB1 ALA A 51 10.320 0.952 -3.353 1.00 3.41 H new ATOM 0 HB2 ALA A 51 9.331 0.320 -2.016 1.00 3.41 H new ATOM 0 HB3 ALA A 51 10.287 -0.796 -3.021 1.00 3.41 H new ATOM 770 N GLY A 52 8.863 0.924 -6.207 1.00 4.03 N ATOM 771 CA GLY A 52 9.613 1.172 -7.432 1.00 5.31 C ATOM 772 C GLY A 52 11.082 1.526 -7.162 1.00 4.88 C ATOM 773 O GLY A 52 11.960 1.258 -7.984 1.00 5.03 O ATOM 0 H GLY A 52 8.214 1.678 -5.981 1.00 4.03 H new ATOM 0 HA2 GLY A 52 9.567 0.288 -8.067 1.00 5.31 H new ATOM 0 HA3 GLY A 52 9.142 1.986 -7.984 1.00 5.31 H new ATOM 777 N LYS A 53 11.361 2.084 -5.977 1.00 4.69 N ATOM 778 CA LYS A 53 12.677 2.366 -5.413 1.00 4.45 C ATOM 779 C LYS A 53 13.410 1.067 -5.064 1.00 4.62 C ATOM 780 O LYS A 53 12.980 0.299 -4.192 1.00 4.86 O ATOM 781 CB LYS A 53 12.538 3.303 -4.201 1.00 4.39 C ATOM 782 CG LYS A 53 11.915 4.661 -4.573 1.00 4.68 C ATOM 783 CD LYS A 53 12.750 5.500 -5.545 1.00 5.68 C ATOM 784 CE LYS A 53 12.151 6.897 -5.754 1.00 6.30 C ATOM 785 NZ LYS A 53 10.855 6.869 -6.479 1.00 6.98 N ATOM 0 H LYS A 53 10.613 2.369 -5.344 1.00 4.69 H new ATOM 0 HA LYS A 53 13.286 2.878 -6.158 1.00 4.45 H new ATOM 0 HB2 LYS A 53 11.923 2.821 -3.442 1.00 4.39 H new ATOM 0 HB3 LYS A 53 13.520 3.467 -3.758 1.00 4.39 H new ATOM 0 HG2 LYS A 53 10.934 4.487 -5.014 1.00 4.68 H new ATOM 0 HG3 LYS A 53 11.757 5.236 -3.660 1.00 4.68 H new ATOM 0 HD2 LYS A 53 13.766 5.594 -5.163 1.00 5.68 H new ATOM 0 HD3 LYS A 53 12.816 4.986 -6.504 1.00 5.68 H new ATOM 0 HE2 LYS A 53 12.009 7.374 -4.784 1.00 6.30 H new ATOM 0 HE3 LYS A 53 12.859 7.511 -6.310 1.00 6.30 H new ATOM 0 HZ1 LYS A 53 10.499 7.840 -6.591 1.00 6.98 H new ATOM 0 HZ2 LYS A 53 10.991 6.440 -7.417 1.00 6.98 H new ATOM 0 HZ3 LYS A 53 10.167 6.308 -5.938 1.00 6.98 H new ATOM 799 N ALA A 54 14.526 0.876 -5.762 1.00 5.08 N ATOM 800 CA ALA A 54 15.419 -0.298 -5.758 1.00 5.84 C ATOM 801 C ALA A 54 14.765 -1.633 -6.167 1.00 7.02 C ATOM 802 O ALA A 54 13.606 -1.645 -6.644 1.00 7.79 O ATOM 803 CB ALA A 54 16.159 -0.347 -4.412 1.00 5.97 C ATOM 0 H ALA A 54 14.865 1.595 -6.402 1.00 5.08 H new ATOM 0 HA ALA A 54 16.143 -0.163 -6.561 1.00 5.84 H new ATOM 0 HB1 ALA A 54 16.824 -1.211 -4.394 1.00 5.97 H new ATOM 0 HB2 ALA A 54 16.744 0.564 -4.285 1.00 5.97 H new ATOM 0 HB3 ALA A 54 15.435 -0.429 -3.601 1.00 5.97 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.168 1.275 -2.230 1.00 0.28 FE HETATM 811 FE2 SF4 A 101 3.594 0.256 -1.592 1.00 0.36 FE HETATM 812 FE3 SF4 A 101 1.553 0.173 -0.092 1.00 0.34 FE HETATM 813 FE4 SF4 A 101 1.656 -1.373 -1.926 1.00 0.31 FE HETATM 814 S1 SF4 A 101 3.088 -1.445 -0.205 1.00 0.35 S HETATM 815 S2 SF4 A 101 -0.178 -0.268 -1.252 1.00 0.31 S HETATM 816 S3 SF4 A 101 2.602 -0.052 -3.494 1.00 0.31 S HETATM 817 S4 SF4 A 101 2.534 2.087 -0.750 1.00 0.43 S