USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 418 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 18 ASN : amide:sc= -0.174 K(o=1.1,f=0.46) USER MOD Set 1.2: A 24 THR OG1 : rot 104:sc= 1.22 USER MOD Single : A 1 ALA N :NH3+ -175:sc= 0 (180deg=-0.0304) USER MOD Single : A 2 LYS NZ :NH3+ -143:sc= 0.0796 (180deg=-0.411) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= 1.1 (180deg=0.225) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= -0.207 (180deg=-0.226) USER MOD Single : A 33 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.021) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0196 X(o=-0.02,f=-0.1) USER MOD Single : A 41 ASN : amide:sc= -2.58 K(o=-2.6,f=-7.8!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.927 USER MOD Single : A 47 THR OG1 : rot -55:sc= 0.785 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.718 -0.687 -1.232 1.00 25.32 N ATOM 2 CA ALA A 1 2.323 -0.572 -2.553 1.00 54.23 C ATOM 3 C ALA A 1 3.841 -0.690 -2.475 1.00 11.31 C ATOM 4 O ALA A 1 4.461 -1.395 -3.271 1.00 24.12 O ATOM 5 CB ALA A 1 1.926 0.747 -3.201 1.00 64.43 C ATOM 0 H1 ALA A 1 0.682 -0.688 -1.324 1.00 25.32 H new ATOM 0 H2 ALA A 1 2.027 -1.573 -0.785 1.00 25.32 H new ATOM 0 H3 ALA A 1 2.013 0.119 -0.644 1.00 25.32 H new ATOM 0 HA ALA A 1 1.953 -1.393 -3.168 1.00 54.23 H new ATOM 0 HB1 ALA A 1 2.384 0.820 -4.187 1.00 64.43 H new ATOM 0 HB2 ALA A 1 0.841 0.791 -3.301 1.00 64.43 H new ATOM 0 HB3 ALA A 1 2.267 1.575 -2.580 1.00 64.43 H new ATOM 11 N LYS A 2 4.435 0.006 -1.511 1.00 53.02 N ATOM 12 CA LYS A 2 5.881 -0.020 -1.328 1.00 30.43 C ATOM 13 C LYS A 2 6.240 -0.341 0.120 1.00 60.13 C ATOM 14 O LYS A 2 5.791 0.335 1.045 1.00 1.43 O ATOM 15 CB LYS A 2 6.491 1.324 -1.730 1.00 4.12 C ATOM 16 CG LYS A 2 7.997 1.390 -1.540 1.00 60.52 C ATOM 17 CD LYS A 2 8.729 0.601 -2.613 1.00 50.23 C ATOM 18 CE LYS A 2 9.338 1.519 -3.662 1.00 3.54 C ATOM 19 NZ LYS A 2 10.566 0.932 -4.267 1.00 53.51 N ATOM 0 H LYS A 2 3.936 0.595 -0.844 1.00 53.02 H new ATOM 0 HA LYS A 2 6.289 -0.803 -1.967 1.00 30.43 H new ATOM 0 HB2 LYS A 2 6.256 1.522 -2.776 1.00 4.12 H new ATOM 0 HB3 LYS A 2 6.024 2.115 -1.143 1.00 4.12 H new ATOM 0 HG2 LYS A 2 8.323 2.430 -1.566 1.00 60.52 H new ATOM 0 HG3 LYS A 2 8.258 0.998 -0.557 1.00 60.52 H new ATOM 0 HD2 LYS A 2 9.514 0.001 -2.153 1.00 50.23 H new ATOM 0 HD3 LYS A 2 8.037 -0.092 -3.092 1.00 50.23 H new ATOM 0 HE2 LYS A 2 8.605 1.713 -4.445 1.00 3.54 H new ATOM 0 HE3 LYS A 2 9.581 2.479 -3.207 1.00 3.54 H new ATOM 0 HZ1 LYS A 2 11.260 1.686 -4.446 1.00 53.51 H new ATOM 0 HZ2 LYS A 2 10.975 0.233 -3.614 1.00 53.51 H new ATOM 0 HZ3 LYS A 2 10.322 0.466 -5.164 1.00 53.51 H new ATOM 33 N TYR A 3 7.052 -1.375 0.308 1.00 63.24 N ATOM 34 CA TYR A 3 7.471 -1.786 1.643 1.00 53.34 C ATOM 35 C TYR A 3 8.855 -1.235 1.973 1.00 32.40 C ATOM 36 O TYR A 3 9.803 -1.403 1.205 1.00 21.13 O ATOM 37 CB TYR A 3 7.477 -3.311 1.751 1.00 20.44 C ATOM 38 CG TYR A 3 6.155 -3.950 1.389 1.00 42.23 C ATOM 39 CD1 TYR A 3 6.029 -4.731 0.246 1.00 11.42 C ATOM 40 CD2 TYR A 3 5.033 -3.771 2.187 1.00 34.45 C ATOM 41 CE1 TYR A 3 4.823 -5.315 -0.090 1.00 22.34 C ATOM 42 CE2 TYR A 3 3.823 -4.353 1.860 1.00 23.52 C ATOM 43 CZ TYR A 3 3.724 -5.124 0.721 1.00 75.23 C ATOM 44 OH TYR A 3 2.520 -5.705 0.391 1.00 43.55 O ATOM 0 H TYR A 3 7.434 -1.944 -0.447 1.00 63.24 H new ATOM 0 HA TYR A 3 6.758 -1.381 2.361 1.00 53.34 H new ATOM 0 HB2 TYR A 3 8.254 -3.710 1.099 1.00 20.44 H new ATOM 0 HB3 TYR A 3 7.740 -3.593 2.770 1.00 20.44 H new ATOM 0 HD1 TYR A 3 6.888 -4.884 -0.390 1.00 11.42 H new ATOM 0 HD2 TYR A 3 5.107 -3.166 3.079 1.00 34.45 H new ATOM 0 HE1 TYR A 3 4.741 -5.918 -0.983 1.00 22.34 H new ATOM 0 HE2 TYR A 3 2.960 -4.205 2.493 1.00 23.52 H new ATOM 0 HH TYR A 3 1.849 -5.473 1.066 1.00 43.55 H new ATOM 54 N THR A 4 8.964 -0.577 3.123 1.00 53.01 N ATOM 55 CA THR A 4 10.230 -0.001 3.557 1.00 42.13 C ATOM 56 C THR A 4 10.925 -0.902 4.571 1.00 2.33 C ATOM 57 O THR A 4 10.317 -1.338 5.548 1.00 42.22 O ATOM 58 CB THR A 4 10.029 1.394 4.179 1.00 61.14 C ATOM 59 OG1 THR A 4 9.167 2.181 3.349 1.00 32.50 O ATOM 60 CG2 THR A 4 11.362 2.106 4.352 1.00 1.24 C ATOM 0 H THR A 4 8.190 -0.430 3.771 1.00 53.01 H new ATOM 0 HA THR A 4 10.856 0.092 2.669 1.00 42.13 H new ATOM 0 HB THR A 4 9.572 1.268 5.160 1.00 61.14 H new ATOM 0 HG1 THR A 4 9.043 3.066 3.752 1.00 32.50 H new ATOM 0 HG21 THR A 4 11.195 3.089 4.793 1.00 1.24 H new ATOM 0 HG22 THR A 4 12.006 1.519 5.007 1.00 1.24 H new ATOM 0 HG23 THR A 4 11.842 2.221 3.380 1.00 1.24 H new ATOM 68 N GLY A 5 12.204 -1.177 4.334 1.00 43.54 N ATOM 69 CA GLY A 5 12.961 -2.024 5.236 1.00 20.05 C ATOM 70 C GLY A 5 14.442 -1.699 5.232 1.00 34.32 C ATOM 71 O GLY A 5 14.833 -0.554 5.009 1.00 3.53 O ATOM 0 H GLY A 5 12.729 -0.828 3.533 1.00 43.54 H new ATOM 0 HA2 GLY A 5 12.571 -1.912 6.248 1.00 20.05 H new ATOM 0 HA3 GLY A 5 12.820 -3.067 4.953 1.00 20.05 H new ATOM 75 N LYS A 6 15.268 -2.710 5.481 1.00 40.42 N ATOM 76 CA LYS A 6 16.714 -2.527 5.506 1.00 64.35 C ATOM 77 C LYS A 6 17.426 -3.739 4.913 1.00 72.34 C ATOM 78 O LYS A 6 16.863 -4.833 4.850 1.00 25.14 O ATOM 79 CB LYS A 6 17.195 -2.291 6.939 1.00 20.52 C ATOM 80 CG LYS A 6 16.318 -1.331 7.724 1.00 25.13 C ATOM 81 CD LYS A 6 15.202 -2.062 8.451 1.00 22.31 C ATOM 82 CE LYS A 6 14.886 -1.409 9.788 1.00 24.41 C ATOM 83 NZ LYS A 6 13.606 -1.909 10.361 1.00 54.05 N ATOM 0 H LYS A 6 14.960 -3.664 5.668 1.00 40.42 H new ATOM 0 HA LYS A 6 16.955 -1.653 4.900 1.00 64.35 H new ATOM 0 HB2 LYS A 6 17.233 -3.246 7.463 1.00 20.52 H new ATOM 0 HB3 LYS A 6 18.213 -1.901 6.912 1.00 20.52 H new ATOM 0 HG2 LYS A 6 16.928 -0.787 8.445 1.00 25.13 H new ATOM 0 HG3 LYS A 6 15.889 -0.592 7.047 1.00 25.13 H new ATOM 0 HD2 LYS A 6 14.307 -2.072 7.829 1.00 22.31 H new ATOM 0 HD3 LYS A 6 15.490 -3.101 8.611 1.00 22.31 H new ATOM 0 HE2 LYS A 6 15.698 -1.604 10.488 1.00 24.41 H new ATOM 0 HE3 LYS A 6 14.829 -0.328 9.660 1.00 24.41 H new ATOM 0 HZ1 LYS A 6 13.427 -1.440 11.272 1.00 54.05 H new ATOM 0 HZ2 LYS A 6 12.827 -1.700 9.705 1.00 54.05 H new ATOM 0 HZ3 LYS A 6 13.669 -2.937 10.508 1.00 54.05 H new ATOM 97 N CYS A 7 18.666 -3.538 4.479 1.00 33.42 N ATOM 98 CA CYS A 7 19.455 -4.615 3.892 1.00 11.42 C ATOM 99 C CYS A 7 20.542 -5.081 4.857 1.00 52.53 C ATOM 100 O CYS A 7 20.536 -4.724 6.036 1.00 64.44 O ATOM 101 CB CYS A 7 20.088 -4.153 2.578 1.00 12.20 C ATOM 102 SG CYS A 7 19.964 -5.367 1.226 1.00 22.51 S ATOM 0 H CYS A 7 19.146 -2.639 4.523 1.00 33.42 H new ATOM 0 HA CYS A 7 18.788 -5.453 3.691 1.00 11.42 H new ATOM 0 HB2 CYS A 7 19.610 -3.225 2.264 1.00 12.20 H new ATOM 0 HB3 CYS A 7 21.140 -3.927 2.754 1.00 12.20 H new ATOM 107 N THR A 8 21.474 -5.880 4.347 1.00 4.45 N ATOM 108 CA THR A 8 22.567 -6.395 5.162 1.00 30.44 C ATOM 109 C THR A 8 23.811 -6.648 4.318 1.00 33.21 C ATOM 110 O THR A 8 23.822 -7.529 3.458 1.00 74.10 O ATOM 111 CB THR A 8 22.169 -7.702 5.874 1.00 72.43 C ATOM 112 OG1 THR A 8 20.981 -8.240 5.281 1.00 23.34 O ATOM 113 CG2 THR A 8 21.937 -7.462 7.358 1.00 42.11 C ATOM 0 H THR A 8 21.494 -6.184 3.374 1.00 4.45 H new ATOM 0 HA THR A 8 22.788 -5.634 5.911 1.00 30.44 H new ATOM 0 HB THR A 8 22.986 -8.414 5.762 1.00 72.43 H new ATOM 0 HG1 THR A 8 20.735 -9.071 5.738 1.00 23.34 H new ATOM 0 HG21 THR A 8 21.657 -8.399 7.839 1.00 42.11 H new ATOM 0 HG22 THR A 8 22.851 -7.080 7.812 1.00 42.11 H new ATOM 0 HG23 THR A 8 21.136 -6.734 7.488 1.00 42.11 H new ATOM 121 N LYS A 9 24.859 -5.871 4.569 1.00 14.22 N ATOM 122 CA LYS A 9 26.110 -6.011 3.834 1.00 73.23 C ATOM 123 C LYS A 9 26.652 -7.432 3.949 1.00 71.35 C ATOM 124 O LYS A 9 27.460 -7.866 3.128 1.00 23.50 O ATOM 125 CB LYS A 9 27.147 -5.014 4.356 1.00 31.51 C ATOM 126 CG LYS A 9 27.529 -5.239 5.809 1.00 73.41 C ATOM 127 CD LYS A 9 28.819 -6.032 5.930 1.00 4.01 C ATOM 128 CE LYS A 9 29.023 -6.552 7.345 1.00 61.53 C ATOM 129 NZ LYS A 9 30.265 -6.009 7.962 1.00 35.22 N ATOM 0 H LYS A 9 24.867 -5.137 5.277 1.00 14.22 H new ATOM 0 HA LYS A 9 25.911 -5.801 2.783 1.00 73.23 H new ATOM 0 HB2 LYS A 9 28.043 -5.078 3.739 1.00 31.51 H new ATOM 0 HB3 LYS A 9 26.755 -4.003 4.244 1.00 31.51 H new ATOM 0 HG2 LYS A 9 27.644 -4.277 6.309 1.00 73.41 H new ATOM 0 HG3 LYS A 9 26.725 -5.770 6.319 1.00 73.41 H new ATOM 0 HD2 LYS A 9 28.799 -6.870 5.233 1.00 4.01 H new ATOM 0 HD3 LYS A 9 29.662 -5.402 5.648 1.00 4.01 H new ATOM 0 HE2 LYS A 9 28.164 -6.281 7.959 1.00 61.53 H new ATOM 0 HE3 LYS A 9 29.072 -7.641 7.328 1.00 61.53 H new ATOM 0 HZ1 LYS A 9 30.368 -6.387 8.925 1.00 35.22 H new ATOM 0 HZ2 LYS A 9 31.088 -6.289 7.390 1.00 35.22 H new ATOM 0 HZ3 LYS A 9 30.208 -4.971 8.002 1.00 35.22 H new ATOM 143 N SER A 10 26.201 -8.152 4.971 1.00 75.24 N ATOM 144 CA SER A 10 26.642 -9.524 5.194 1.00 44.14 C ATOM 145 C SER A 10 26.521 -10.348 3.916 1.00 72.43 C ATOM 146 O SER A 10 27.516 -10.633 3.249 1.00 20.52 O ATOM 147 CB SER A 10 25.822 -10.171 6.311 1.00 4.14 C ATOM 148 OG SER A 10 26.319 -9.803 7.587 1.00 52.34 O ATOM 0 H SER A 10 25.530 -7.808 5.658 1.00 75.24 H new ATOM 0 HA SER A 10 27.690 -9.498 5.491 1.00 44.14 H new ATOM 0 HB2 SER A 10 24.779 -9.868 6.222 1.00 4.14 H new ATOM 0 HB3 SER A 10 25.850 -11.256 6.205 1.00 4.14 H new ATOM 0 HG SER A 10 25.777 -10.228 8.284 1.00 52.34 H new ATOM 154 N LYS A 11 25.293 -10.729 3.579 1.00 0.04 N ATOM 155 CA LYS A 11 25.038 -11.520 2.381 1.00 12.23 C ATOM 156 C LYS A 11 24.130 -10.766 1.415 1.00 14.00 C ATOM 157 O LYS A 11 23.694 -11.314 0.403 1.00 15.45 O ATOM 158 CB LYS A 11 24.401 -12.860 2.756 1.00 61.11 C ATOM 159 CG LYS A 11 23.240 -12.732 3.726 1.00 13.43 C ATOM 160 CD LYS A 11 22.500 -14.049 3.888 1.00 11.11 C ATOM 161 CE LYS A 11 21.968 -14.219 5.303 1.00 73.22 C ATOM 162 NZ LYS A 11 21.431 -15.589 5.532 1.00 34.02 N ATOM 0 H LYS A 11 24.458 -10.502 4.120 1.00 0.04 H new ATOM 0 HA LYS A 11 25.992 -11.704 1.887 1.00 12.23 H new ATOM 0 HB2 LYS A 11 24.053 -13.353 1.849 1.00 61.11 H new ATOM 0 HB3 LYS A 11 25.162 -13.504 3.197 1.00 61.11 H new ATOM 0 HG2 LYS A 11 23.610 -12.400 4.696 1.00 13.43 H new ATOM 0 HG3 LYS A 11 22.550 -11.967 3.370 1.00 13.43 H new ATOM 0 HD2 LYS A 11 21.673 -14.092 3.179 1.00 11.11 H new ATOM 0 HD3 LYS A 11 23.169 -14.875 3.648 1.00 11.11 H new ATOM 0 HE2 LYS A 11 22.766 -14.017 6.018 1.00 73.22 H new ATOM 0 HE3 LYS A 11 21.183 -13.486 5.486 1.00 73.22 H new ATOM 0 HZ1 LYS A 11 21.078 -15.665 6.507 1.00 34.02 H new ATOM 0 HZ2 LYS A 11 20.653 -15.772 4.867 1.00 34.02 H new ATOM 0 HZ3 LYS A 11 22.187 -16.288 5.382 1.00 34.02 H new ATOM 176 N ASN A 12 23.850 -9.506 1.734 1.00 60.35 N ATOM 177 CA ASN A 12 22.994 -8.677 0.892 1.00 24.15 C ATOM 178 C ASN A 12 21.588 -9.263 0.802 1.00 4.34 C ATOM 179 O ASN A 12 21.374 -10.291 0.162 1.00 22.31 O ATOM 180 CB ASN A 12 23.595 -8.545 -0.509 1.00 33.34 C ATOM 181 CG ASN A 12 22.533 -8.403 -1.582 1.00 14.43 C ATOM 182 OD1 ASN A 12 22.070 -9.393 -2.148 1.00 53.20 O ATOM 183 ND2 ASN A 12 22.142 -7.166 -1.866 1.00 55.20 N ATOM 0 H ASN A 12 24.203 -9.037 2.568 1.00 60.35 H new ATOM 0 HA ASN A 12 22.928 -7.688 1.346 1.00 24.15 H new ATOM 0 HB2 ASN A 12 24.255 -7.678 -0.538 1.00 33.34 H new ATOM 0 HB3 ASN A 12 24.209 -9.420 -0.722 1.00 33.34 H new ATOM 0 HD21 ASN A 12 21.430 -7.007 -2.579 1.00 55.20 H new ATOM 0 HD22 ASN A 12 22.554 -6.375 -1.371 1.00 55.20 H new ATOM 190 N GLU A 13 20.634 -8.599 1.448 1.00 24.22 N ATOM 191 CA GLU A 13 19.249 -9.055 1.441 1.00 41.43 C ATOM 192 C GLU A 13 18.346 -8.061 2.165 1.00 52.51 C ATOM 193 O GLU A 13 18.421 -7.910 3.385 1.00 44.23 O ATOM 194 CB GLU A 13 19.138 -10.433 2.096 1.00 4.44 C ATOM 195 CG GLU A 13 18.455 -11.470 1.221 1.00 11.14 C ATOM 196 CD GLU A 13 18.568 -12.873 1.784 1.00 35.42 C ATOM 197 OE1 GLU A 13 18.576 -13.015 3.025 1.00 34.41 O ATOM 198 OE2 GLU A 13 18.648 -13.829 0.985 1.00 72.22 O ATOM 0 H GLU A 13 20.795 -7.745 1.982 1.00 24.22 H new ATOM 0 HA GLU A 13 18.923 -9.128 0.404 1.00 41.43 H new ATOM 0 HB2 GLU A 13 20.137 -10.786 2.351 1.00 4.44 H new ATOM 0 HB3 GLU A 13 18.586 -10.338 3.031 1.00 4.44 H new ATOM 0 HG2 GLU A 13 17.402 -11.210 1.111 1.00 11.14 H new ATOM 0 HG3 GLU A 13 18.895 -11.446 0.224 1.00 11.14 H new ATOM 205 N CYS A 14 17.492 -7.384 1.405 1.00 55.24 N ATOM 206 CA CYS A 14 16.574 -6.403 1.971 1.00 33.14 C ATOM 207 C CYS A 14 15.314 -7.081 2.503 1.00 51.32 C ATOM 208 O CYS A 14 14.614 -7.779 1.769 1.00 23.41 O ATOM 209 CB CYS A 14 16.198 -5.357 0.920 1.00 65.34 C ATOM 210 SG CYS A 14 14.999 -4.115 1.501 1.00 63.21 S ATOM 0 H CYS A 14 17.417 -7.497 0.394 1.00 55.24 H new ATOM 0 HA CYS A 14 17.078 -5.908 2.801 1.00 33.14 H new ATOM 0 HB2 CYS A 14 17.103 -4.846 0.591 1.00 65.34 H new ATOM 0 HB3 CYS A 14 15.785 -5.865 0.049 1.00 65.34 H new ATOM 215 N LYS A 15 15.030 -6.869 3.784 1.00 65.04 N ATOM 216 CA LYS A 15 13.855 -7.457 4.415 1.00 51.21 C ATOM 217 C LYS A 15 12.671 -6.497 4.361 1.00 51.25 C ATOM 218 O LYS A 15 12.846 -5.278 4.384 1.00 33.32 O ATOM 219 CB LYS A 15 14.161 -7.824 5.869 1.00 42.13 C ATOM 220 CG LYS A 15 12.943 -8.290 6.648 1.00 44.41 C ATOM 221 CD LYS A 15 12.260 -7.133 7.359 1.00 64.25 C ATOM 222 CE LYS A 15 12.675 -7.054 8.820 1.00 40.12 C ATOM 223 NZ LYS A 15 11.907 -6.014 9.559 1.00 74.13 N ATOM 0 H LYS A 15 15.598 -6.294 4.406 1.00 65.04 H new ATOM 0 HA LYS A 15 13.593 -8.361 3.866 1.00 51.21 H new ATOM 0 HB2 LYS A 15 14.915 -8.611 5.885 1.00 42.13 H new ATOM 0 HB3 LYS A 15 14.593 -6.958 6.370 1.00 42.13 H new ATOM 0 HG2 LYS A 15 12.237 -8.769 5.969 1.00 44.41 H new ATOM 0 HG3 LYS A 15 13.243 -9.041 7.379 1.00 44.41 H new ATOM 0 HD2 LYS A 15 12.510 -6.198 6.858 1.00 64.25 H new ATOM 0 HD3 LYS A 15 11.178 -7.251 7.293 1.00 64.25 H new ATOM 0 HE2 LYS A 15 12.522 -8.024 9.294 1.00 40.12 H new ATOM 0 HE3 LYS A 15 13.740 -6.832 8.884 1.00 40.12 H new ATOM 0 HZ1 LYS A 15 12.219 -5.991 10.551 1.00 74.13 H new ATOM 0 HZ2 LYS A 15 12.073 -5.085 9.123 1.00 74.13 H new ATOM 0 HZ3 LYS A 15 10.892 -6.239 9.520 1.00 74.13 H new ATOM 237 N TYR A 16 11.467 -7.053 4.289 1.00 31.30 N ATOM 238 CA TYR A 16 10.254 -6.246 4.231 1.00 60.15 C ATOM 239 C TYR A 16 9.040 -7.053 4.681 1.00 62.32 C ATOM 240 O TYR A 16 9.175 -8.150 5.223 1.00 60.41 O ATOM 241 CB TYR A 16 10.033 -5.721 2.811 1.00 64.53 C ATOM 242 CG TYR A 16 9.596 -6.788 1.832 1.00 14.13 C ATOM 243 CD1 TYR A 16 10.505 -7.707 1.323 1.00 1.14 C ATOM 244 CD2 TYR A 16 8.273 -6.876 1.416 1.00 20.01 C ATOM 245 CE1 TYR A 16 10.110 -8.683 0.429 1.00 51.43 C ATOM 246 CE2 TYR A 16 7.869 -7.849 0.523 1.00 34.20 C ATOM 247 CZ TYR A 16 8.791 -8.750 0.032 1.00 14.10 C ATOM 248 OH TYR A 16 8.392 -9.720 -0.859 1.00 0.01 O ATOM 0 H TYR A 16 11.305 -8.060 4.269 1.00 31.30 H new ATOM 0 HA TYR A 16 10.378 -5.401 4.909 1.00 60.15 H new ATOM 0 HB2 TYR A 16 9.280 -4.933 2.837 1.00 64.53 H new ATOM 0 HB3 TYR A 16 10.957 -5.267 2.452 1.00 64.53 H new ATOM 0 HD1 TYR A 16 11.539 -7.657 1.632 1.00 1.14 H new ATOM 0 HD2 TYR A 16 7.549 -6.172 1.797 1.00 20.01 H new ATOM 0 HE1 TYR A 16 10.830 -9.390 0.043 1.00 51.43 H new ATOM 0 HE2 TYR A 16 6.837 -7.904 0.211 1.00 34.20 H new ATOM 0 HH TYR A 16 7.432 -9.629 -1.033 1.00 0.01 H new ATOM 258 N LYS A 17 7.853 -6.502 4.452 1.00 43.14 N ATOM 259 CA LYS A 17 6.613 -7.169 4.831 1.00 42.34 C ATOM 260 C LYS A 17 5.749 -7.448 3.605 1.00 21.10 C ATOM 261 O LYS A 17 5.518 -6.563 2.783 1.00 55.03 O ATOM 262 CB LYS A 17 5.835 -6.312 5.832 1.00 70.30 C ATOM 263 CG LYS A 17 5.656 -4.870 5.389 1.00 21.44 C ATOM 264 CD LYS A 17 6.311 -3.903 6.362 1.00 74.43 C ATOM 265 CE LYS A 17 7.794 -3.739 6.070 1.00 3.33 C ATOM 266 NZ LYS A 17 8.464 -2.871 7.078 1.00 44.42 N ATOM 0 H LYS A 17 7.723 -5.594 4.005 1.00 43.14 H new ATOM 0 HA LYS A 17 6.869 -8.120 5.298 1.00 42.34 H new ATOM 0 HB2 LYS A 17 4.854 -6.758 5.994 1.00 70.30 H new ATOM 0 HB3 LYS A 17 6.354 -6.327 6.791 1.00 70.30 H new ATOM 0 HG2 LYS A 17 6.087 -4.737 4.397 1.00 21.44 H new ATOM 0 HG3 LYS A 17 4.593 -4.642 5.308 1.00 21.44 H new ATOM 0 HD2 LYS A 17 5.817 -2.933 6.301 1.00 74.43 H new ATOM 0 HD3 LYS A 17 6.178 -4.265 7.382 1.00 74.43 H new ATOM 0 HE2 LYS A 17 8.273 -4.718 6.058 1.00 3.33 H new ATOM 0 HE3 LYS A 17 7.923 -3.309 5.077 1.00 3.33 H new ATOM 0 HZ1 LYS A 17 9.160 -2.262 6.603 1.00 44.42 H new ATOM 0 HZ2 LYS A 17 7.753 -2.279 7.554 1.00 44.42 H new ATOM 0 HZ3 LYS A 17 8.947 -3.465 7.782 1.00 44.42 H new ATOM 280 N ASN A 18 5.274 -8.684 3.491 1.00 61.12 N ATOM 281 CA ASN A 18 4.434 -9.079 2.366 1.00 64.32 C ATOM 282 C ASN A 18 3.027 -9.433 2.835 1.00 14.25 C ATOM 283 O ASN A 18 2.084 -8.665 2.638 1.00 23.42 O ATOM 284 CB ASN A 18 5.054 -10.271 1.634 1.00 63.41 C ATOM 285 CG ASN A 18 5.961 -11.092 2.530 1.00 20.44 C ATOM 286 OD1 ASN A 18 7.075 -10.678 2.852 1.00 71.32 O ATOM 287 ND2 ASN A 18 5.486 -12.264 2.938 1.00 4.44 N ATOM 0 H ASN A 18 5.456 -9.429 4.163 1.00 61.12 H new ATOM 0 HA ASN A 18 4.367 -8.234 1.681 1.00 64.32 H new ATOM 0 HB2 ASN A 18 4.260 -10.908 1.244 1.00 63.41 H new ATOM 0 HB3 ASN A 18 5.623 -9.911 0.777 1.00 63.41 H new ATOM 0 HD21 ASN A 18 6.051 -12.860 3.543 1.00 4.44 H new ATOM 0 HD22 ASN A 18 4.557 -12.567 2.646 1.00 4.44 H new ATOM 294 N ASP A 19 2.892 -10.599 3.458 1.00 11.40 N ATOM 295 CA ASP A 19 1.600 -11.054 3.958 1.00 52.31 C ATOM 296 C ASP A 19 1.006 -10.040 4.931 1.00 21.34 C ATOM 297 O ASP A 19 0.077 -9.308 4.591 1.00 63.40 O ATOM 298 CB ASP A 19 1.744 -12.414 4.643 1.00 42.51 C ATOM 299 CG ASP A 19 2.097 -13.519 3.667 1.00 12.10 C ATOM 300 OD1 ASP A 19 1.954 -13.300 2.446 1.00 64.25 O ATOM 301 OD2 ASP A 19 2.516 -14.602 4.125 1.00 70.33 O ATOM 0 H ASP A 19 3.662 -11.246 3.629 1.00 11.40 H new ATOM 0 HA ASP A 19 0.924 -11.154 3.109 1.00 52.31 H new ATOM 0 HB2 ASP A 19 2.515 -12.351 5.411 1.00 42.51 H new ATOM 0 HB3 ASP A 19 0.811 -12.664 5.148 1.00 42.51 H new ATOM 306 N ALA A 20 1.548 -10.005 6.144 1.00 4.42 N ATOM 307 CA ALA A 20 1.073 -9.081 7.167 1.00 42.24 C ATOM 308 C ALA A 20 2.188 -8.721 8.143 1.00 63.14 C ATOM 309 O ALA A 20 1.930 -8.353 9.288 1.00 74.23 O ATOM 310 CB ALA A 20 -0.110 -9.681 7.912 1.00 63.23 C ATOM 0 H ALA A 20 2.316 -10.606 6.442 1.00 4.42 H new ATOM 0 HA ALA A 20 0.750 -8.165 6.672 1.00 42.24 H new ATOM 0 HB1 ALA A 20 -0.454 -8.980 8.673 1.00 63.23 H new ATOM 0 HB2 ALA A 20 -0.919 -9.880 7.209 1.00 63.23 H new ATOM 0 HB3 ALA A 20 0.195 -10.613 8.388 1.00 63.23 H new ATOM 316 N GLY A 21 3.431 -8.831 7.681 1.00 14.34 N ATOM 317 CA GLY A 21 4.567 -8.514 8.527 1.00 35.22 C ATOM 318 C GLY A 21 5.683 -9.532 8.404 1.00 34.41 C ATOM 319 O GLY A 21 6.775 -9.336 8.938 1.00 35.01 O ATOM 0 H GLY A 21 3.671 -9.134 6.737 1.00 14.34 H new ATOM 0 HA2 GLY A 21 4.948 -7.528 8.263 1.00 35.22 H new ATOM 0 HA3 GLY A 21 4.240 -8.462 9.565 1.00 35.22 H new ATOM 323 N LYS A 22 5.409 -10.625 7.700 1.00 62.34 N ATOM 324 CA LYS A 22 6.398 -11.680 7.508 1.00 51.43 C ATOM 325 C LYS A 22 7.704 -11.109 6.965 1.00 51.45 C ATOM 326 O LYS A 22 7.812 -10.802 5.777 1.00 11.01 O ATOM 327 CB LYS A 22 5.858 -12.745 6.551 1.00 20.31 C ATOM 328 CG LYS A 22 4.911 -13.732 7.212 1.00 51.12 C ATOM 329 CD LYS A 22 5.668 -14.825 7.947 1.00 1.12 C ATOM 330 CE LYS A 22 6.128 -15.920 6.997 1.00 22.14 C ATOM 331 NZ LYS A 22 5.125 -17.015 6.885 1.00 12.32 N ATOM 0 H LYS A 22 4.510 -10.804 7.253 1.00 62.34 H new ATOM 0 HA LYS A 22 6.597 -12.138 8.477 1.00 51.43 H new ATOM 0 HB2 LYS A 22 5.340 -12.253 5.728 1.00 20.31 H new ATOM 0 HB3 LYS A 22 6.696 -13.292 6.119 1.00 20.31 H new ATOM 0 HG2 LYS A 22 4.263 -13.203 7.911 1.00 51.12 H new ATOM 0 HG3 LYS A 22 4.266 -14.180 6.456 1.00 51.12 H new ATOM 0 HD2 LYS A 22 6.532 -14.394 8.452 1.00 1.12 H new ATOM 0 HD3 LYS A 22 5.030 -15.256 8.718 1.00 1.12 H new ATOM 0 HE2 LYS A 22 6.310 -15.492 6.011 1.00 22.14 H new ATOM 0 HE3 LYS A 22 7.075 -16.330 7.347 1.00 22.14 H new ATOM 0 HZ1 LYS A 22 5.476 -17.741 6.229 1.00 12.32 H new ATOM 0 HZ2 LYS A 22 4.969 -17.440 7.821 1.00 12.32 H new ATOM 0 HZ3 LYS A 22 4.228 -16.629 6.527 1.00 12.32 H new ATOM 345 N ASP A 23 8.693 -10.970 7.840 1.00 10.24 N ATOM 346 CA ASP A 23 9.993 -10.438 7.448 1.00 71.12 C ATOM 347 C ASP A 23 10.626 -11.299 6.359 1.00 21.34 C ATOM 348 O ASP A 23 11.241 -12.327 6.645 1.00 61.44 O ATOM 349 CB ASP A 23 10.923 -10.360 8.659 1.00 30.24 C ATOM 350 CG ASP A 23 10.899 -11.628 9.490 1.00 15.05 C ATOM 351 OD1 ASP A 23 9.943 -11.805 10.275 1.00 30.21 O ATOM 352 OD2 ASP A 23 11.834 -12.443 9.356 1.00 64.44 O ATOM 0 H ASP A 23 8.620 -11.218 8.827 1.00 10.24 H new ATOM 0 HA ASP A 23 9.842 -9.434 7.051 1.00 71.12 H new ATOM 0 HB2 ASP A 23 11.941 -10.171 8.320 1.00 30.24 H new ATOM 0 HB3 ASP A 23 10.632 -9.515 9.283 1.00 30.24 H new ATOM 357 N THR A 24 10.471 -10.873 5.110 1.00 73.55 N ATOM 358 CA THR A 24 11.025 -11.606 3.978 1.00 33.21 C ATOM 359 C THR A 24 12.219 -10.872 3.379 1.00 21.14 C ATOM 360 O THR A 24 12.086 -9.758 2.873 1.00 14.33 O ATOM 361 CB THR A 24 9.968 -11.826 2.879 1.00 10.41 C ATOM 362 OG1 THR A 24 8.858 -12.561 3.406 1.00 2.04 O ATOM 363 CG2 THR A 24 10.564 -12.575 1.697 1.00 20.32 C ATOM 0 H THR A 24 9.966 -10.024 4.856 1.00 73.55 H new ATOM 0 HA THR A 24 11.350 -12.575 4.358 1.00 33.21 H new ATOM 0 HB THR A 24 9.626 -10.850 2.535 1.00 10.41 H new ATOM 0 HG1 THR A 24 8.106 -11.952 3.560 1.00 2.04 H new ATOM 0 HG21 THR A 24 9.799 -12.719 0.934 1.00 20.32 H new ATOM 0 HG22 THR A 24 11.389 -11.998 1.279 1.00 20.32 H new ATOM 0 HG23 THR A 24 10.932 -13.546 2.029 1.00 20.32 H new ATOM 371 N PHE A 25 13.387 -11.504 3.440 1.00 53.34 N ATOM 372 CA PHE A 25 14.606 -10.910 2.903 1.00 12.21 C ATOM 373 C PHE A 25 14.740 -11.199 1.411 1.00 44.31 C ATOM 374 O PHE A 25 14.411 -12.291 0.947 1.00 4.03 O ATOM 375 CB PHE A 25 15.830 -11.444 3.650 1.00 51.31 C ATOM 376 CG PHE A 25 15.931 -10.951 5.065 1.00 14.02 C ATOM 377 CD1 PHE A 25 16.982 -10.139 5.457 1.00 45.32 C ATOM 378 CD2 PHE A 25 14.974 -11.301 6.004 1.00 15.42 C ATOM 379 CE1 PHE A 25 17.078 -9.683 6.758 1.00 30.24 C ATOM 380 CE2 PHE A 25 15.064 -10.848 7.307 1.00 55.11 C ATOM 381 CZ PHE A 25 16.118 -10.039 7.685 1.00 73.32 C ATOM 0 H PHE A 25 13.515 -12.427 3.856 1.00 53.34 H new ATOM 0 HA PHE A 25 14.547 -9.830 3.042 1.00 12.21 H new ATOM 0 HB2 PHE A 25 15.796 -12.533 3.655 1.00 51.31 H new ATOM 0 HB3 PHE A 25 16.731 -11.156 3.108 1.00 51.31 H new ATOM 0 HD1 PHE A 25 17.736 -9.858 4.737 1.00 45.32 H new ATOM 0 HD2 PHE A 25 14.149 -11.935 5.715 1.00 15.42 H new ATOM 0 HE1 PHE A 25 17.902 -9.049 7.049 1.00 30.24 H new ATOM 0 HE2 PHE A 25 14.311 -11.126 8.029 1.00 55.11 H new ATOM 0 HZ PHE A 25 16.191 -9.686 8.703 1.00 73.32 H new ATOM 391 N ILE A 26 15.225 -10.212 0.665 1.00 44.11 N ATOM 392 CA ILE A 26 15.404 -10.360 -0.774 1.00 41.22 C ATOM 393 C ILE A 26 16.636 -9.601 -1.256 1.00 52.20 C ATOM 394 O ILE A 26 16.776 -8.403 -1.011 1.00 1.53 O ATOM 395 CB ILE A 26 14.171 -9.859 -1.549 1.00 32.10 C ATOM 396 CG1 ILE A 26 14.377 -10.044 -3.054 1.00 21.03 C ATOM 397 CG2 ILE A 26 13.897 -8.399 -1.222 1.00 12.21 C ATOM 398 CD1 ILE A 26 14.670 -11.474 -3.452 1.00 53.43 C ATOM 0 H ILE A 26 15.501 -9.302 1.033 1.00 44.11 H new ATOM 0 HA ILE A 26 15.537 -11.424 -0.967 1.00 41.22 H new ATOM 0 HB ILE A 26 13.306 -10.448 -1.245 1.00 32.10 H new ATOM 0 HG12 ILE A 26 13.484 -9.705 -3.579 1.00 21.03 H new ATOM 0 HG13 ILE A 26 15.200 -9.408 -3.381 1.00 21.03 H new ATOM 0 HG21 ILE A 26 13.023 -8.060 -1.777 1.00 12.21 H new ATOM 0 HG22 ILE A 26 13.711 -8.294 -0.153 1.00 12.21 H new ATOM 0 HG23 ILE A 26 14.761 -7.795 -1.501 1.00 12.21 H new ATOM 0 HD11 ILE A 26 14.805 -11.531 -4.532 1.00 53.43 H new ATOM 0 HD12 ILE A 26 15.580 -11.811 -2.955 1.00 53.43 H new ATOM 0 HD13 ILE A 26 13.837 -12.112 -3.156 1.00 53.43 H new ATOM 410 N LYS A 27 17.526 -10.306 -1.945 1.00 64.12 N ATOM 411 CA LYS A 27 18.746 -9.700 -2.466 1.00 1.24 C ATOM 412 C LYS A 27 18.424 -8.484 -3.329 1.00 31.31 C ATOM 413 O LYS A 27 17.257 -8.151 -3.539 1.00 63.13 O ATOM 414 CB LYS A 27 19.540 -10.722 -3.282 1.00 23.24 C ATOM 415 CG LYS A 27 18.830 -11.176 -4.545 1.00 71.11 C ATOM 416 CD LYS A 27 19.690 -10.956 -5.778 1.00 51.32 C ATOM 417 CE LYS A 27 19.349 -11.947 -6.880 1.00 22.51 C ATOM 418 NZ LYS A 27 20.418 -12.015 -7.915 1.00 74.30 N ATOM 0 H LYS A 27 17.426 -11.299 -2.156 1.00 64.12 H new ATOM 0 HA LYS A 27 19.349 -9.373 -1.619 1.00 1.24 H new ATOM 0 HB2 LYS A 27 20.503 -10.289 -3.552 1.00 23.24 H new ATOM 0 HB3 LYS A 27 19.745 -11.592 -2.658 1.00 23.24 H new ATOM 0 HG2 LYS A 27 18.576 -12.233 -4.461 1.00 71.11 H new ATOM 0 HG3 LYS A 27 17.892 -10.631 -4.652 1.00 71.11 H new ATOM 0 HD2 LYS A 27 19.548 -9.939 -6.145 1.00 51.32 H new ATOM 0 HD3 LYS A 27 20.742 -11.055 -5.511 1.00 51.32 H new ATOM 0 HE2 LYS A 27 19.200 -12.936 -6.446 1.00 22.51 H new ATOM 0 HE3 LYS A 27 18.408 -11.660 -7.348 1.00 22.51 H new ATOM 0 HZ1 LYS A 27 20.148 -12.701 -8.648 1.00 74.30 H new ATOM 0 HZ2 LYS A 27 20.543 -11.077 -8.347 1.00 74.30 H new ATOM 0 HZ3 LYS A 27 21.311 -12.314 -7.473 1.00 74.30 H new ATOM 432 N CYS A 28 19.465 -7.826 -3.828 1.00 32.11 N ATOM 433 CA CYS A 28 19.293 -6.648 -4.670 1.00 23.15 C ATOM 434 C CYS A 28 19.703 -6.944 -6.109 1.00 73.25 C ATOM 435 O CYS A 28 20.786 -6.574 -6.562 1.00 23.03 O ATOM 436 CB CYS A 28 20.118 -5.481 -4.123 1.00 54.32 C ATOM 437 SG CYS A 28 19.757 -3.881 -4.915 1.00 55.44 S ATOM 0 H CYS A 28 20.437 -8.089 -3.664 1.00 32.11 H new ATOM 0 HA CYS A 28 18.238 -6.375 -4.660 1.00 23.15 H new ATOM 0 HB2 CYS A 28 19.938 -5.393 -3.052 1.00 54.32 H new ATOM 0 HB3 CYS A 28 21.177 -5.707 -4.251 1.00 54.32 H new ATOM 442 N PRO A 29 18.816 -7.628 -6.848 1.00 53.50 N ATOM 443 CA PRO A 29 19.062 -7.988 -8.248 1.00 14.15 C ATOM 444 C PRO A 29 19.043 -6.774 -9.171 1.00 32.34 C ATOM 445 O PRO A 29 19.560 -6.822 -10.287 1.00 2.23 O ATOM 446 CB PRO A 29 17.902 -8.931 -8.580 1.00 44.40 C ATOM 447 CG PRO A 29 16.817 -8.544 -7.636 1.00 30.13 C ATOM 448 CD PRO A 29 17.504 -8.101 -6.374 1.00 3.41 C ATOM 0 HA PRO A 29 20.046 -8.435 -8.387 1.00 14.15 H new ATOM 0 HB2 PRO A 29 17.584 -8.818 -9.616 1.00 44.40 H new ATOM 0 HB3 PRO A 29 18.189 -9.974 -8.447 1.00 44.40 H new ATOM 0 HG2 PRO A 29 16.207 -7.741 -8.051 1.00 30.13 H new ATOM 0 HG3 PRO A 29 16.150 -9.384 -7.443 1.00 30.13 H new ATOM 0 HD2 PRO A 29 16.949 -7.309 -5.871 1.00 3.41 H new ATOM 0 HD3 PRO A 29 17.605 -8.921 -5.663 1.00 3.41 H new ATOM 456 N LYS A 30 18.444 -5.687 -8.698 1.00 15.40 N ATOM 457 CA LYS A 30 18.358 -4.459 -9.480 1.00 3.34 C ATOM 458 C LYS A 30 19.731 -4.052 -10.006 1.00 21.24 C ATOM 459 O LYS A 30 19.952 -3.998 -11.216 1.00 23.44 O ATOM 460 CB LYS A 30 17.771 -3.329 -8.631 1.00 32.15 C ATOM 461 CG LYS A 30 16.506 -2.724 -9.214 1.00 74.42 C ATOM 462 CD LYS A 30 15.888 -1.705 -8.271 1.00 64.04 C ATOM 463 CE LYS A 30 15.414 -0.469 -9.020 1.00 42.11 C ATOM 464 NZ LYS A 30 14.064 -0.666 -9.616 1.00 52.42 N ATOM 0 H LYS A 30 18.011 -5.631 -7.776 1.00 15.40 H new ATOM 0 HA LYS A 30 17.702 -4.645 -10.331 1.00 3.34 H new ATOM 0 HB2 LYS A 30 17.555 -3.710 -7.633 1.00 32.15 H new ATOM 0 HB3 LYS A 30 18.520 -2.545 -8.517 1.00 32.15 H new ATOM 0 HG2 LYS A 30 16.736 -2.247 -10.167 1.00 74.42 H new ATOM 0 HG3 LYS A 30 15.785 -3.515 -9.419 1.00 74.42 H new ATOM 0 HD2 LYS A 30 15.048 -2.157 -7.745 1.00 64.04 H new ATOM 0 HD3 LYS A 30 16.619 -1.416 -7.516 1.00 64.04 H new ATOM 0 HE2 LYS A 30 15.390 0.381 -8.339 1.00 42.11 H new ATOM 0 HE3 LYS A 30 16.127 -0.226 -9.808 1.00 42.11 H new ATOM 0 HZ1 LYS A 30 13.798 0.179 -10.160 1.00 52.42 H new ATOM 0 HZ2 LYS A 30 14.080 -1.493 -10.247 1.00 52.42 H new ATOM 0 HZ3 LYS A 30 13.369 -0.822 -8.858 1.00 52.42 H new ATOM 478 N PHE A 31 20.651 -3.768 -9.089 1.00 74.22 N ATOM 479 CA PHE A 31 22.002 -3.367 -9.461 1.00 64.12 C ATOM 480 C PHE A 31 23.036 -4.318 -8.864 1.00 74.22 C ATOM 481 O PHE A 31 23.320 -4.271 -7.667 1.00 72.13 O ATOM 482 CB PHE A 31 22.280 -1.937 -8.994 1.00 55.32 C ATOM 483 CG PHE A 31 21.045 -1.196 -8.565 1.00 60.41 C ATOM 484 CD1 PHE A 31 20.522 -1.373 -7.294 1.00 50.23 C ATOM 485 CD2 PHE A 31 20.407 -0.325 -9.433 1.00 4.40 C ATOM 486 CE1 PHE A 31 19.386 -0.693 -6.896 1.00 43.21 C ATOM 487 CE2 PHE A 31 19.272 0.358 -9.040 1.00 52.43 C ATOM 488 CZ PHE A 31 18.760 0.173 -7.771 1.00 11.11 C ATOM 0 H PHE A 31 20.485 -3.808 -8.083 1.00 74.22 H new ATOM 0 HA PHE A 31 22.079 -3.409 -10.547 1.00 64.12 H new ATOM 0 HB2 PHE A 31 22.984 -1.965 -8.163 1.00 55.32 H new ATOM 0 HB3 PHE A 31 22.762 -1.387 -9.802 1.00 55.32 H new ATOM 0 HD1 PHE A 31 21.007 -2.050 -6.607 1.00 50.23 H new ATOM 0 HD2 PHE A 31 20.801 -0.178 -10.428 1.00 4.40 H new ATOM 0 HE1 PHE A 31 18.989 -0.839 -5.902 1.00 43.21 H new ATOM 0 HE2 PHE A 31 18.785 1.036 -9.725 1.00 52.43 H new ATOM 0 HZ PHE A 31 17.872 0.705 -7.463 1.00 11.11 H new ATOM 498 N ASP A 32 23.593 -5.181 -9.707 1.00 1.32 N ATOM 499 CA ASP A 32 24.595 -6.143 -9.264 1.00 22.21 C ATOM 500 C ASP A 32 25.911 -5.445 -8.934 1.00 71.12 C ATOM 501 O ASP A 32 26.823 -6.051 -8.373 1.00 15.01 O ATOM 502 CB ASP A 32 24.823 -7.206 -10.340 1.00 30.02 C ATOM 503 CG ASP A 32 24.525 -8.607 -9.842 1.00 42.22 C ATOM 504 OD1 ASP A 32 23.356 -9.035 -9.939 1.00 71.34 O ATOM 505 OD2 ASP A 32 25.461 -9.275 -9.356 1.00 44.14 O ATOM 0 H ASP A 32 23.368 -5.234 -10.700 1.00 1.32 H new ATOM 0 HA ASP A 32 24.224 -6.626 -8.360 1.00 22.21 H new ATOM 0 HB2 ASP A 32 24.192 -6.988 -11.202 1.00 30.02 H new ATOM 0 HB3 ASP A 32 25.857 -7.157 -10.682 1.00 30.02 H new ATOM 510 N ASN A 33 26.002 -4.167 -9.288 1.00 71.35 N ATOM 511 CA ASN A 33 27.207 -3.387 -9.032 1.00 11.13 C ATOM 512 C ASN A 33 26.953 -2.329 -7.962 1.00 35.52 C ATOM 513 O ASN A 33 27.886 -1.827 -7.335 1.00 53.23 O ATOM 514 CB ASN A 33 27.691 -2.719 -10.320 1.00 40.32 C ATOM 515 CG ASN A 33 29.081 -3.173 -10.720 1.00 25.10 C ATOM 516 OD1 ASN A 33 29.323 -3.526 -11.874 1.00 63.23 O ATOM 517 ND2 ASN A 33 30.004 -3.166 -9.764 1.00 75.44 N ATOM 0 H ASN A 33 25.256 -3.650 -9.753 1.00 71.35 H new ATOM 0 HA ASN A 33 27.979 -4.066 -8.671 1.00 11.13 H new ATOM 0 HB2 ASN A 33 26.993 -2.943 -11.127 1.00 40.32 H new ATOM 0 HB3 ASN A 33 27.689 -1.637 -10.188 1.00 40.32 H new ATOM 0 HD21 ASN A 33 30.958 -3.461 -9.974 1.00 75.44 H new ATOM 0 HD22 ASN A 33 29.759 -2.865 -8.821 1.00 75.44 H new ATOM 524 N LYS A 34 25.683 -1.997 -7.757 1.00 54.50 N ATOM 525 CA LYS A 34 25.303 -1.001 -6.762 1.00 2.40 C ATOM 526 C LYS A 34 24.404 -1.614 -5.694 1.00 34.13 C ATOM 527 O LYS A 34 23.652 -0.909 -5.020 1.00 42.21 O ATOM 528 CB LYS A 34 24.588 0.174 -7.433 1.00 52.11 C ATOM 529 CG LYS A 34 25.263 0.649 -8.708 1.00 1.41 C ATOM 530 CD LYS A 34 26.636 1.235 -8.426 1.00 44.53 C ATOM 531 CE LYS A 34 26.790 2.617 -9.045 1.00 25.45 C ATOM 532 NZ LYS A 34 26.739 3.693 -8.017 1.00 5.11 N ATOM 0 H LYS A 34 24.899 -2.403 -8.267 1.00 54.50 H new ATOM 0 HA LYS A 34 26.212 -0.639 -6.282 1.00 2.40 H new ATOM 0 HB2 LYS A 34 23.563 -0.118 -7.662 1.00 52.11 H new ATOM 0 HB3 LYS A 34 24.533 1.005 -6.730 1.00 52.11 H new ATOM 0 HG2 LYS A 34 25.358 -0.185 -9.403 1.00 1.41 H new ATOM 0 HG3 LYS A 34 24.639 1.399 -9.194 1.00 1.41 H new ATOM 0 HD2 LYS A 34 26.792 1.298 -7.349 1.00 44.53 H new ATOM 0 HD3 LYS A 34 27.405 0.571 -8.821 1.00 44.53 H new ATOM 0 HE2 LYS A 34 27.737 2.671 -9.581 1.00 25.45 H new ATOM 0 HE3 LYS A 34 25.999 2.777 -9.778 1.00 25.45 H new ATOM 0 HZ1 LYS A 34 26.847 4.619 -8.478 1.00 5.11 H new ATOM 0 HZ2 LYS A 34 25.825 3.657 -7.522 1.00 5.11 H new ATOM 0 HZ3 LYS A 34 27.509 3.555 -7.332 1.00 5.11 H new ATOM 546 N LYS A 35 24.486 -2.932 -5.543 1.00 0.43 N ATOM 547 CA LYS A 35 23.682 -3.641 -4.554 1.00 51.34 C ATOM 548 C LYS A 35 23.945 -3.103 -3.152 1.00 3.15 C ATOM 549 O LYS A 35 24.727 -2.169 -2.970 1.00 65.32 O ATOM 550 CB LYS A 35 23.984 -5.140 -4.602 1.00 74.23 C ATOM 551 CG LYS A 35 25.395 -5.491 -4.164 1.00 11.00 C ATOM 552 CD LYS A 35 25.996 -6.578 -5.038 1.00 63.44 C ATOM 553 CE LYS A 35 27.471 -6.323 -5.311 1.00 53.42 C ATOM 554 NZ LYS A 35 28.204 -7.581 -5.622 1.00 53.13 N ATOM 0 H LYS A 35 25.102 -3.531 -6.093 1.00 0.43 H new ATOM 0 HA LYS A 35 22.631 -3.480 -4.794 1.00 51.34 H new ATOM 0 HB2 LYS A 35 23.273 -5.666 -3.964 1.00 74.23 H new ATOM 0 HB3 LYS A 35 23.828 -5.501 -5.619 1.00 74.23 H new ATOM 0 HG2 LYS A 35 26.022 -4.601 -4.206 1.00 11.00 H new ATOM 0 HG3 LYS A 35 25.383 -5.823 -3.126 1.00 11.00 H new ATOM 0 HD2 LYS A 35 25.877 -7.545 -4.550 1.00 63.44 H new ATOM 0 HD3 LYS A 35 25.454 -6.628 -5.982 1.00 63.44 H new ATOM 0 HE2 LYS A 35 27.571 -5.629 -6.145 1.00 53.42 H new ATOM 0 HE3 LYS A 35 27.923 -5.845 -4.442 1.00 53.42 H new ATOM 0 HZ1 LYS A 35 29.205 -7.364 -5.802 1.00 53.13 H new ATOM 0 HZ2 LYS A 35 28.131 -8.234 -4.816 1.00 53.13 H new ATOM 0 HZ3 LYS A 35 27.789 -8.025 -6.466 1.00 53.13 H new ATOM 568 N CYS A 36 23.289 -3.698 -2.162 1.00 33.44 N ATOM 569 CA CYS A 36 23.452 -3.280 -0.775 1.00 22.54 C ATOM 570 C CYS A 36 24.930 -3.168 -0.411 1.00 50.30 C ATOM 571 O CYS A 36 25.746 -3.996 -0.817 1.00 2.04 O ATOM 572 CB CYS A 36 22.759 -4.271 0.163 1.00 1.34 C ATOM 573 SG CYS A 36 20.993 -4.530 -0.202 1.00 65.35 S ATOM 0 H CYS A 36 22.639 -4.472 -2.295 1.00 33.44 H new ATOM 0 HA CYS A 36 22.992 -2.299 -0.661 1.00 22.54 H new ATOM 0 HB2 CYS A 36 23.275 -5.230 0.107 1.00 1.34 H new ATOM 0 HB3 CYS A 36 22.859 -3.915 1.188 1.00 1.34 H new ATOM 578 N THR A 37 25.268 -2.136 0.357 1.00 72.40 N ATOM 579 CA THR A 37 26.646 -1.914 0.775 1.00 42.11 C ATOM 580 C THR A 37 26.715 -1.480 2.235 1.00 71.33 C ATOM 581 O THR A 37 27.722 -0.932 2.684 1.00 54.23 O ATOM 582 CB THR A 37 27.333 -0.847 -0.099 1.00 32.04 C ATOM 583 OG1 THR A 37 26.713 0.427 0.107 1.00 52.33 O ATOM 584 CG2 THR A 37 27.257 -1.222 -1.571 1.00 31.31 C ATOM 0 H THR A 37 24.606 -1.441 0.702 1.00 72.40 H new ATOM 0 HA THR A 37 27.169 -2.863 0.656 1.00 42.11 H new ATOM 0 HB THR A 37 28.382 -0.791 0.191 1.00 32.04 H new ATOM 0 HG1 THR A 37 27.156 1.100 -0.450 1.00 52.33 H new ATOM 0 HG21 THR A 37 27.749 -0.454 -2.168 1.00 31.31 H new ATOM 0 HG22 THR A 37 27.755 -2.179 -1.729 1.00 31.31 H new ATOM 0 HG23 THR A 37 26.213 -1.303 -1.872 1.00 31.31 H new ATOM 592 N LYS A 38 25.638 -1.730 2.972 1.00 4.05 N ATOM 593 CA LYS A 38 25.576 -1.367 4.383 1.00 24.44 C ATOM 594 C LYS A 38 24.636 -2.298 5.143 1.00 5.24 C ATOM 595 O LYS A 38 23.770 -2.940 4.550 1.00 13.00 O ATOM 596 CB LYS A 38 25.112 0.082 4.539 1.00 54.44 C ATOM 597 CG LYS A 38 26.148 0.988 5.181 1.00 30.24 C ATOM 598 CD LYS A 38 25.945 1.089 6.684 1.00 51.22 C ATOM 599 CE LYS A 38 25.681 2.524 7.115 1.00 74.30 C ATOM 600 NZ LYS A 38 25.158 2.597 8.507 1.00 33.04 N ATOM 0 H LYS A 38 24.796 -2.183 2.616 1.00 4.05 H new ATOM 0 HA LYS A 38 26.577 -1.468 4.802 1.00 24.44 H new ATOM 0 HB2 LYS A 38 24.853 0.479 3.558 1.00 54.44 H new ATOM 0 HB3 LYS A 38 24.203 0.101 5.140 1.00 54.44 H new ATOM 0 HG2 LYS A 38 27.147 0.605 4.973 1.00 30.24 H new ATOM 0 HG3 LYS A 38 26.089 1.982 4.737 1.00 30.24 H new ATOM 0 HD2 LYS A 38 25.108 0.458 6.982 1.00 51.22 H new ATOM 0 HD3 LYS A 38 26.828 0.710 7.198 1.00 51.22 H new ATOM 0 HE2 LYS A 38 26.603 3.100 7.043 1.00 74.30 H new ATOM 0 HE3 LYS A 38 24.964 2.982 6.433 1.00 74.30 H new ATOM 0 HZ1 LYS A 38 24.991 3.591 8.763 1.00 33.04 H new ATOM 0 HZ2 LYS A 38 24.265 2.068 8.570 1.00 33.04 H new ATOM 0 HZ3 LYS A 38 25.853 2.183 9.161 1.00 33.04 H new ATOM 614 N ASP A 39 24.813 -2.364 6.458 1.00 30.24 N ATOM 615 CA ASP A 39 23.979 -3.214 7.300 1.00 74.22 C ATOM 616 C ASP A 39 22.843 -2.411 7.926 1.00 32.34 C ATOM 617 O ASP A 39 23.073 -1.383 8.561 1.00 42.11 O ATOM 618 CB ASP A 39 24.822 -3.869 8.395 1.00 13.12 C ATOM 619 CG ASP A 39 24.475 -5.331 8.597 1.00 41.05 C ATOM 620 OD1 ASP A 39 24.820 -6.149 7.718 1.00 31.21 O ATOM 621 OD2 ASP A 39 23.860 -5.657 9.633 1.00 71.21 O ATOM 0 H ASP A 39 25.526 -1.839 6.964 1.00 30.24 H new ATOM 0 HA ASP A 39 23.546 -3.993 6.672 1.00 74.22 H new ATOM 0 HB2 ASP A 39 25.878 -3.781 8.138 1.00 13.12 H new ATOM 0 HB3 ASP A 39 24.676 -3.331 9.332 1.00 13.12 H new ATOM 626 N ASN A 40 21.616 -2.888 7.742 1.00 20.43 N ATOM 627 CA ASN A 40 20.444 -2.214 8.288 1.00 12.02 C ATOM 628 C ASN A 40 20.275 -0.830 7.669 1.00 4.44 C ATOM 629 O ASN A 40 19.844 0.110 8.335 1.00 11.53 O ATOM 630 CB ASN A 40 20.560 -2.094 9.809 1.00 25.40 C ATOM 631 CG ASN A 40 20.966 -3.401 10.462 1.00 22.53 C ATOM 632 OD1 ASN A 40 20.508 -4.474 10.068 1.00 13.11 O ATOM 633 ND2 ASN A 40 21.830 -3.317 11.467 1.00 24.31 N ATOM 0 H ASN A 40 21.408 -3.739 7.219 1.00 20.43 H new ATOM 0 HA ASN A 40 19.566 -2.812 8.044 1.00 12.02 H new ATOM 0 HB2 ASN A 40 21.292 -1.325 10.055 1.00 25.40 H new ATOM 0 HB3 ASN A 40 19.604 -1.767 10.219 1.00 25.40 H new ATOM 0 HD21 ASN A 40 22.140 -4.163 11.945 1.00 24.31 H new ATOM 0 HD22 ASN A 40 22.184 -2.407 11.761 1.00 24.31 H new ATOM 640 N ASN A 41 20.619 -0.713 6.391 1.00 72.22 N ATOM 641 CA ASN A 41 20.506 0.556 5.682 1.00 53.15 C ATOM 642 C ASN A 41 19.050 0.863 5.345 1.00 53.23 C ATOM 643 O ASN A 41 18.133 0.217 5.853 1.00 3.14 O ATOM 644 CB ASN A 41 21.341 0.525 4.400 1.00 25.53 C ATOM 645 CG ASN A 41 20.773 -0.424 3.363 1.00 64.43 C ATOM 646 OD1 ASN A 41 19.639 -0.262 2.912 1.00 23.41 O ATOM 647 ND2 ASN A 41 21.562 -1.422 2.979 1.00 53.32 N ATOM 0 H ASN A 41 20.978 -1.482 5.825 1.00 72.22 H new ATOM 0 HA ASN A 41 20.884 1.343 6.335 1.00 53.15 H new ATOM 0 HB2 ASN A 41 21.393 1.529 3.979 1.00 25.53 H new ATOM 0 HB3 ASN A 41 22.361 0.227 4.641 1.00 25.53 H new ATOM 0 HD21 ASN A 41 21.235 -2.092 2.283 1.00 53.32 H new ATOM 0 HD22 ASN A 41 22.495 -1.518 3.380 1.00 53.32 H new ATOM 654 N LYS A 42 18.844 1.854 4.483 1.00 33.42 N ATOM 655 CA LYS A 42 17.500 2.247 4.076 1.00 61.44 C ATOM 656 C LYS A 42 17.183 1.729 2.676 1.00 33.13 C ATOM 657 O LYS A 42 17.708 2.232 1.683 1.00 43.30 O ATOM 658 CB LYS A 42 17.359 3.770 4.111 1.00 1.03 C ATOM 659 CG LYS A 42 17.966 4.408 5.349 1.00 43.13 C ATOM 660 CD LYS A 42 17.099 5.538 5.876 1.00 15.51 C ATOM 661 CE LYS A 42 17.517 6.880 5.295 1.00 4.33 C ATOM 662 NZ LYS A 42 18.330 7.673 6.259 1.00 33.15 N ATOM 0 H LYS A 42 19.591 2.399 4.053 1.00 33.42 H new ATOM 0 HA LYS A 42 16.791 1.806 4.777 1.00 61.44 H new ATOM 0 HB2 LYS A 42 17.834 4.191 3.225 1.00 1.03 H new ATOM 0 HB3 LYS A 42 16.302 4.030 4.060 1.00 1.03 H new ATOM 0 HG2 LYS A 42 18.091 3.652 6.125 1.00 43.13 H new ATOM 0 HG3 LYS A 42 18.959 4.790 5.113 1.00 43.13 H new ATOM 0 HD2 LYS A 42 16.055 5.343 5.629 1.00 15.51 H new ATOM 0 HD3 LYS A 42 17.168 5.574 6.963 1.00 15.51 H new ATOM 0 HE2 LYS A 42 18.091 6.718 4.383 1.00 4.33 H new ATOM 0 HE3 LYS A 42 16.629 7.447 5.016 1.00 4.33 H new ATOM 0 HZ1 LYS A 42 18.595 8.580 5.825 1.00 33.15 H new ATOM 0 HZ2 LYS A 42 17.773 7.850 7.119 1.00 33.15 H new ATOM 0 HZ3 LYS A 42 19.190 7.143 6.506 1.00 33.15 H new ATOM 676 N CYS A 43 16.319 0.722 2.605 1.00 61.52 N ATOM 677 CA CYS A 43 15.930 0.136 1.328 1.00 64.04 C ATOM 678 C CYS A 43 14.412 0.128 1.172 1.00 4.22 C ATOM 679 O CYS A 43 13.692 0.732 1.968 1.00 31.31 O ATOM 680 CB CYS A 43 16.473 -1.290 1.210 1.00 44.51 C ATOM 681 SG CYS A 43 15.624 -2.499 2.275 1.00 70.01 S ATOM 0 H CYS A 43 15.875 0.295 3.418 1.00 61.52 H new ATOM 0 HA CYS A 43 16.356 0.747 0.532 1.00 64.04 H new ATOM 0 HB2 CYS A 43 16.390 -1.614 0.173 1.00 44.51 H new ATOM 0 HB3 CYS A 43 17.534 -1.285 1.459 1.00 44.51 H new ATOM 686 N THR A 44 13.932 -0.560 0.141 1.00 30.33 N ATOM 687 CA THR A 44 12.501 -0.647 -0.120 1.00 13.42 C ATOM 688 C THR A 44 12.192 -1.744 -1.131 1.00 74.33 C ATOM 689 O THR A 44 12.791 -1.800 -2.205 1.00 40.42 O ATOM 690 CB THR A 44 11.944 0.690 -0.644 1.00 14.42 C ATOM 691 OG1 THR A 44 13.021 1.575 -0.971 1.00 53.25 O ATOM 692 CG2 THR A 44 11.041 1.344 0.392 1.00 61.30 C ATOM 0 H THR A 44 14.514 -1.065 -0.527 1.00 30.33 H new ATOM 0 HA THR A 44 12.021 -0.886 0.829 1.00 13.42 H new ATOM 0 HB THR A 44 11.356 0.487 -1.539 1.00 14.42 H new ATOM 0 HG1 THR A 44 12.658 2.422 -1.305 1.00 53.25 H new ATOM 0 HG21 THR A 44 10.660 2.287 -0.001 1.00 61.30 H new ATOM 0 HG22 THR A 44 10.206 0.681 0.618 1.00 61.30 H new ATOM 0 HG23 THR A 44 11.610 1.534 1.302 1.00 61.30 H new ATOM 700 N VAL A 45 11.252 -2.617 -0.782 1.00 55.11 N ATOM 701 CA VAL A 45 10.861 -3.713 -1.661 1.00 3.20 C ATOM 702 C VAL A 45 9.516 -3.435 -2.322 1.00 33.05 C ATOM 703 O VAL A 45 8.542 -3.092 -1.650 1.00 61.35 O ATOM 704 CB VAL A 45 10.778 -5.046 -0.893 1.00 45.43 C ATOM 705 CG1 VAL A 45 10.319 -6.165 -1.815 1.00 22.11 C ATOM 706 CG2 VAL A 45 12.121 -5.381 -0.262 1.00 44.41 C ATOM 0 H VAL A 45 10.747 -2.586 0.104 1.00 55.11 H new ATOM 0 HA VAL A 45 11.630 -3.792 -2.429 1.00 3.20 H new ATOM 0 HB VAL A 45 10.043 -4.941 -0.095 1.00 45.43 H new ATOM 0 HG11 VAL A 45 10.266 -7.099 -1.255 1.00 22.11 H new ATOM 0 HG12 VAL A 45 9.334 -5.926 -2.215 1.00 22.11 H new ATOM 0 HG13 VAL A 45 11.028 -6.274 -2.636 1.00 22.11 H new ATOM 0 HG21 VAL A 45 12.044 -6.326 0.277 1.00 44.41 H new ATOM 0 HG22 VAL A 45 12.878 -5.468 -1.042 1.00 44.41 H new ATOM 0 HG23 VAL A 45 12.404 -4.590 0.432 1.00 44.41 H new ATOM 716 N ASP A 46 9.468 -3.585 -3.641 1.00 22.55 N ATOM 717 CA ASP A 46 8.241 -3.352 -4.393 1.00 60.41 C ATOM 718 C ASP A 46 7.648 -4.668 -4.886 1.00 34.50 C ATOM 719 O ASP A 46 8.287 -5.409 -5.634 1.00 34.30 O ATOM 720 CB ASP A 46 8.513 -2.425 -5.579 1.00 31.42 C ATOM 721 CG ASP A 46 7.808 -1.090 -5.443 1.00 61.02 C ATOM 722 OD1 ASP A 46 8.371 -0.073 -5.899 1.00 42.51 O ATOM 723 OD2 ASP A 46 6.693 -1.062 -4.882 1.00 21.41 O ATOM 0 H ASP A 46 10.265 -3.867 -4.212 1.00 22.55 H new ATOM 0 HA ASP A 46 7.521 -2.876 -3.727 1.00 60.41 H new ATOM 0 HB2 ASP A 46 9.587 -2.258 -5.668 1.00 31.42 H new ATOM 0 HB3 ASP A 46 8.189 -2.912 -6.499 1.00 31.42 H new ATOM 728 N THR A 47 6.421 -4.955 -4.461 1.00 12.31 N ATOM 729 CA THR A 47 5.742 -6.182 -4.857 1.00 32.03 C ATOM 730 C THR A 47 4.873 -5.957 -6.089 1.00 11.22 C ATOM 731 O THR A 47 3.765 -6.486 -6.185 1.00 23.15 O ATOM 732 CB THR A 47 4.863 -6.731 -3.717 1.00 5.14 C ATOM 733 OG1 THR A 47 4.304 -7.994 -4.094 1.00 22.04 O ATOM 734 CG2 THR A 47 3.746 -5.756 -3.378 1.00 34.55 C ATOM 0 H THR A 47 5.877 -4.353 -3.842 1.00 12.31 H new ATOM 0 HA THR A 47 6.518 -6.911 -5.091 1.00 32.03 H new ATOM 0 HB THR A 47 5.490 -6.861 -2.835 1.00 5.14 H new ATOM 0 HG1 THR A 47 3.819 -7.898 -4.940 1.00 22.04 H new ATOM 0 HG21 THR A 47 3.139 -6.165 -2.571 1.00 34.55 H new ATOM 0 HG22 THR A 47 4.176 -4.805 -3.063 1.00 34.55 H new ATOM 0 HG23 THR A 47 3.122 -5.598 -4.257 1.00 34.55 H new ATOM 742 N TYR A 48 5.382 -5.169 -7.030 1.00 32.42 N ATOM 743 CA TYR A 48 4.651 -4.873 -8.256 1.00 53.00 C ATOM 744 C TYR A 48 5.439 -5.322 -9.482 1.00 70.55 C ATOM 745 O TYR A 48 4.862 -5.740 -10.486 1.00 4.31 O ATOM 746 CB TYR A 48 4.353 -3.375 -8.348 1.00 22.41 C ATOM 747 CG TYR A 48 3.353 -3.022 -9.426 1.00 4.44 C ATOM 748 CD1 TYR A 48 1.988 -3.047 -9.169 1.00 0.10 C ATOM 749 CD2 TYR A 48 3.774 -2.663 -10.700 1.00 73.13 C ATOM 750 CE1 TYR A 48 1.071 -2.725 -10.151 1.00 33.24 C ATOM 751 CE2 TYR A 48 2.864 -2.338 -11.688 1.00 33.44 C ATOM 752 CZ TYR A 48 1.513 -2.371 -11.408 1.00 24.10 C ATOM 753 OH TYR A 48 0.604 -2.050 -12.389 1.00 53.21 O ATOM 0 H TYR A 48 6.298 -4.724 -6.967 1.00 32.42 H new ATOM 0 HA TYR A 48 3.710 -5.423 -8.230 1.00 53.00 H new ATOM 0 HB2 TYR A 48 3.975 -3.028 -7.386 1.00 22.41 H new ATOM 0 HB3 TYR A 48 5.283 -2.839 -8.537 1.00 22.41 H new ATOM 0 HD1 TYR A 48 1.638 -3.323 -8.185 1.00 0.10 H new ATOM 0 HD2 TYR A 48 4.831 -2.637 -10.922 1.00 73.13 H new ATOM 0 HE1 TYR A 48 0.013 -2.750 -9.935 1.00 33.24 H new ATOM 0 HE2 TYR A 48 3.208 -2.060 -12.673 1.00 33.44 H new ATOM 0 HH TYR A 48 1.080 -1.823 -13.215 1.00 53.21 H new ATOM 763 N ASN A 49 6.762 -5.234 -9.392 1.00 61.33 N ATOM 764 CA ASN A 49 7.631 -5.632 -10.494 1.00 4.32 C ATOM 765 C ASN A 49 8.914 -6.271 -9.971 1.00 21.20 C ATOM 766 O ASN A 49 9.895 -6.405 -10.701 1.00 42.21 O ATOM 767 CB ASN A 49 7.970 -4.421 -11.366 1.00 5.03 C ATOM 768 CG ASN A 49 8.174 -3.159 -10.549 1.00 70.32 C ATOM 769 OD1 ASN A 49 7.252 -2.362 -10.378 1.00 52.10 O ATOM 770 ND2 ASN A 49 9.387 -2.973 -10.041 1.00 15.11 N ATOM 0 H ASN A 49 7.256 -4.891 -8.568 1.00 61.33 H new ATOM 0 HA ASN A 49 7.099 -6.368 -11.097 1.00 4.32 H new ATOM 0 HB2 ASN A 49 8.874 -4.630 -11.938 1.00 5.03 H new ATOM 0 HB3 ASN A 49 7.168 -4.259 -12.086 1.00 5.03 H new ATOM 0 HD21 ASN A 49 9.584 -2.142 -9.483 1.00 15.11 H new ATOM 0 HD22 ASN A 49 10.121 -3.661 -10.209 1.00 15.11 H new ATOM 777 N ASN A 50 8.898 -6.665 -8.702 1.00 12.03 N ATOM 778 CA ASN A 50 10.059 -7.291 -8.081 1.00 5.24 C ATOM 779 C ASN A 50 11.313 -6.448 -8.299 1.00 33.44 C ATOM 780 O ASN A 50 12.057 -6.661 -9.255 1.00 62.21 O ATOM 781 CB ASN A 50 10.271 -8.696 -8.647 1.00 23.33 C ATOM 782 CG ASN A 50 10.944 -9.624 -7.654 1.00 24.13 C ATOM 783 OD1 ASN A 50 10.334 -10.051 -6.674 1.00 32.03 O ATOM 784 ND2 ASN A 50 12.210 -9.940 -7.904 1.00 33.34 N ATOM 0 H ASN A 50 8.093 -6.562 -8.084 1.00 12.03 H new ATOM 0 HA ASN A 50 9.872 -7.363 -7.010 1.00 5.24 H new ATOM 0 HB2 ASN A 50 9.308 -9.116 -8.938 1.00 23.33 H new ATOM 0 HB3 ASN A 50 10.878 -8.633 -9.550 1.00 23.33 H new ATOM 0 HD21 ASN A 50 12.715 -10.560 -7.271 1.00 33.34 H new ATOM 0 HD22 ASN A 50 12.676 -9.563 -8.729 1.00 33.34 H new ATOM 791 N ALA A 51 11.539 -5.492 -7.404 1.00 41.22 N ATOM 792 CA ALA A 51 12.703 -4.619 -7.497 1.00 31.20 C ATOM 793 C ALA A 51 12.950 -3.892 -6.180 1.00 24.35 C ATOM 794 O ALA A 51 12.138 -3.074 -5.748 1.00 71.30 O ATOM 795 CB ALA A 51 12.523 -3.618 -8.629 1.00 23.33 C ATOM 0 H ALA A 51 10.932 -5.302 -6.607 1.00 41.22 H new ATOM 0 HA ALA A 51 13.575 -5.238 -7.709 1.00 31.20 H new ATOM 0 HB1 ALA A 51 13.400 -2.973 -8.687 1.00 23.33 H new ATOM 0 HB2 ALA A 51 12.403 -4.152 -9.571 1.00 23.33 H new ATOM 0 HB3 ALA A 51 11.637 -3.011 -8.441 1.00 23.33 H new ATOM 801 N VAL A 52 14.077 -4.196 -5.544 1.00 25.53 N ATOM 802 CA VAL A 52 14.432 -3.572 -4.275 1.00 41.50 C ATOM 803 C VAL A 52 15.277 -2.322 -4.495 1.00 52.43 C ATOM 804 O VAL A 52 16.111 -2.275 -5.399 1.00 60.14 O ATOM 805 CB VAL A 52 15.204 -4.546 -3.366 1.00 3.11 C ATOM 806 CG1 VAL A 52 16.676 -4.582 -3.749 1.00 11.50 C ATOM 807 CG2 VAL A 52 15.035 -4.159 -1.905 1.00 15.44 C ATOM 0 H VAL A 52 14.760 -4.871 -5.887 1.00 25.53 H new ATOM 0 HA VAL A 52 13.498 -3.295 -3.787 1.00 41.50 H new ATOM 0 HB VAL A 52 14.793 -5.546 -3.503 1.00 3.11 H new ATOM 0 HG11 VAL A 52 17.205 -5.276 -3.096 1.00 11.50 H new ATOM 0 HG12 VAL A 52 16.775 -4.911 -4.784 1.00 11.50 H new ATOM 0 HG13 VAL A 52 17.104 -3.585 -3.643 1.00 11.50 H new ATOM 0 HG21 VAL A 52 15.587 -4.858 -1.277 1.00 15.44 H new ATOM 0 HG22 VAL A 52 15.418 -3.151 -1.749 1.00 15.44 H new ATOM 0 HG23 VAL A 52 13.978 -4.190 -1.640 1.00 15.44 H new ATOM 817 N ASP A 53 15.055 -1.310 -3.663 1.00 21.42 N ATOM 818 CA ASP A 53 15.797 -0.059 -3.765 1.00 21.20 C ATOM 819 C ASP A 53 16.917 -0.005 -2.730 1.00 72.33 C ATOM 820 O ASP A 53 16.992 0.926 -1.929 1.00 12.52 O ATOM 821 CB ASP A 53 14.857 1.133 -3.580 1.00 32.24 C ATOM 822 CG ASP A 53 14.184 1.546 -4.874 1.00 0.22 C ATOM 823 OD1 ASP A 53 13.184 0.902 -5.255 1.00 64.25 O ATOM 824 OD2 ASP A 53 14.657 2.515 -5.505 1.00 35.45 O ATOM 0 H ASP A 53 14.367 -1.332 -2.910 1.00 21.42 H new ATOM 0 HA ASP A 53 16.242 -0.010 -4.759 1.00 21.20 H new ATOM 0 HB2 ASP A 53 14.095 0.880 -2.842 1.00 32.24 H new ATOM 0 HB3 ASP A 53 15.420 1.977 -3.181 1.00 32.24 H new ATOM 829 N CYS A 54 17.785 -1.011 -2.753 1.00 30.14 N ATOM 830 CA CYS A 54 18.900 -1.080 -1.816 1.00 62.22 C ATOM 831 C CYS A 54 19.696 0.222 -1.821 1.00 61.21 C ATOM 832 O CYS A 54 19.907 0.829 -2.871 1.00 74.13 O ATOM 833 CB CYS A 54 19.818 -2.253 -2.169 1.00 14.21 C ATOM 834 SG CYS A 54 20.301 -2.317 -3.924 1.00 40.20 S ATOM 0 H CYS A 54 17.738 -1.790 -3.410 1.00 30.14 H new ATOM 0 HA CYS A 54 18.493 -1.233 -0.816 1.00 62.22 H new ATOM 0 HB2 CYS A 54 20.718 -2.193 -1.557 1.00 14.21 H new ATOM 0 HB3 CYS A 54 19.316 -3.185 -1.907 1.00 14.21 H new ATOM 839 N ASP A 55 20.136 0.644 -0.641 1.00 14.22 N ATOM 840 CA ASP A 55 20.910 1.873 -0.508 1.00 55.12 C ATOM 841 C ASP A 55 22.156 1.828 -1.387 1.00 54.11 C ATOM 842 O ASP A 55 23.179 1.260 -1.002 1.00 14.20 O ATOM 843 CB ASP A 55 21.308 2.095 0.952 1.00 53.33 C ATOM 844 CG ASP A 55 21.679 3.537 1.237 1.00 2.05 C ATOM 845 OD1 ASP A 55 22.697 4.008 0.687 1.00 12.22 O ATOM 846 OD2 ASP A 55 20.952 4.195 2.011 1.00 60.53 O ATOM 0 H ASP A 55 19.970 0.153 0.238 1.00 14.22 H new ATOM 0 HA ASP A 55 20.286 2.704 -0.836 1.00 55.12 H new ATOM 0 HB2 ASP A 55 20.482 1.800 1.600 1.00 53.33 H new ATOM 0 HB3 ASP A 55 22.152 1.450 1.198 1.00 53.33 H new TER 851 ASP A 55