USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-2.4) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.64 K(o=1.6,f=-9.2!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0846 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.177 USER MOD Single : A 97 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0241) USER MOD Single : A 100 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.3) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.977 6.135 9.556 1.00 1.00 N ATOM 2 CA ALA A 79 0.237 5.710 8.803 1.00 1.00 C ATOM 3 C ALA A 79 0.457 6.588 7.571 1.00 1.00 C ATOM 4 O ALA A 79 -0.482 7.190 7.070 1.00 1.00 O ATOM 5 CB ALA A 79 0.100 4.228 8.407 1.00 1.00 C ATOM 0 HA ALA A 79 1.110 5.828 9.444 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.987 3.915 7.856 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.003 3.619 9.305 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.781 4.099 7.779 1.00 1.00 H new ATOM 11 N ARG A 80 1.692 6.655 7.059 1.00 1.00 N ATOM 12 CA ARG A 80 2.106 7.383 5.825 1.00 1.00 C ATOM 13 C ARG A 80 1.487 6.805 4.532 1.00 1.00 C ATOM 14 O ARG A 80 2.188 6.286 3.667 1.00 1.00 O ATOM 15 CB ARG A 80 3.649 7.471 5.771 1.00 1.00 C ATOM 16 CG ARG A 80 4.206 8.334 6.913 1.00 1.00 C ATOM 17 CD ARG A 80 4.148 9.835 6.619 1.00 1.00 C ATOM 18 NE ARG A 80 4.343 10.611 7.862 1.00 1.00 N ATOM 19 CZ ARG A 80 3.406 11.049 8.684 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.138 10.854 8.488 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.698 11.757 9.727 1.00 1.00 N ATOM 0 H ARG A 80 2.478 6.184 7.507 1.00 1.00 H new ATOM 0 HA ARG A 80 1.704 8.395 5.880 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.074 6.469 5.831 1.00 1.00 H new ATOM 0 HB3 ARG A 80 3.957 7.891 4.813 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.644 8.127 7.824 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.240 8.048 7.105 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.917 10.100 5.893 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.187 10.088 6.172 1.00 1.00 H new ATOM 0 HE ARG A 80 5.307 10.833 8.113 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.822 10.340 7.666 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.457 11.215 9.156 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.670 11.989 9.930 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.956 12.083 10.346 1.00 1.00 H new ATOM 35 N LYS A 81 0.157 6.830 4.439 1.00 1.00 N ATOM 36 CA LYS A 81 -0.686 6.379 3.332 1.00 1.00 C ATOM 37 C LYS A 81 -0.275 7.045 2.025 1.00 1.00 C ATOM 38 O LYS A 81 -0.077 8.255 1.925 1.00 1.00 O ATOM 39 CB LYS A 81 -2.152 6.703 3.664 1.00 1.00 C ATOM 40 CG LYS A 81 -2.735 5.826 4.788 1.00 1.00 C ATOM 41 CD LYS A 81 -3.728 6.613 5.658 1.00 1.00 C ATOM 42 CE LYS A 81 -4.497 5.656 6.579 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.239 6.390 7.642 1.00 1.00 N ATOM 0 H LYS A 81 -0.407 7.199 5.204 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.565 5.303 3.203 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.227 7.751 3.955 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.756 6.578 2.765 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.236 4.961 4.353 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.926 5.446 5.411 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.194 7.353 6.254 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.426 7.159 5.023 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.197 5.066 5.988 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.800 4.956 7.039 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.746 5.710 8.244 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.568 6.933 8.222 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.922 7.040 7.203 1.00 1.00 H new ATOM 57 N VAL A 82 -0.162 6.193 1.023 1.00 1.00 N ATOM 58 CA VAL A 82 0.052 6.555 -0.376 1.00 1.00 C ATOM 59 C VAL A 82 -1.196 7.191 -0.980 1.00 1.00 C ATOM 60 O VAL A 82 -2.306 6.679 -0.845 1.00 1.00 O ATOM 61 CB VAL A 82 0.382 5.288 -1.191 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.478 5.557 -2.699 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.687 4.646 -0.717 1.00 1.00 C ATOM 0 H VAL A 82 -0.219 5.184 1.163 1.00 1.00 H new ATOM 0 HA VAL A 82 0.874 7.270 -0.412 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.449 4.604 -1.020 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.712 4.629 -3.220 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.474 5.946 -3.061 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.264 6.288 -2.889 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.891 3.755 -1.311 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.505 5.356 -0.834 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.595 4.368 0.333 1.00 1.00 H new ATOM 73 N LYS A 83 -1.012 8.283 -1.716 1.00 1.00 N ATOM 74 CA LYS A 83 -2.021 8.873 -2.582 1.00 1.00 C ATOM 75 C LYS A 83 -1.588 8.572 -4.009 1.00 1.00 C ATOM 76 O LYS A 83 -0.467 8.891 -4.417 1.00 1.00 O ATOM 77 CB LYS A 83 -2.204 10.384 -2.376 1.00 1.00 C ATOM 78 CG LYS A 83 -3.377 10.676 -1.433 1.00 1.00 C ATOM 79 CD LYS A 83 -3.551 12.193 -1.259 1.00 1.00 C ATOM 80 CE LYS A 83 -4.933 12.594 -0.715 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.155 12.148 0.691 1.00 1.00 N ATOM 0 H LYS A 83 -0.130 8.795 -1.725 1.00 1.00 H new ATOM 0 HA LYS A 83 -2.994 8.442 -2.346 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.289 10.811 -1.966 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.378 10.867 -3.338 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.293 10.241 -1.834 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.200 10.209 -0.464 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.781 12.564 -0.582 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.392 12.682 -2.220 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.038 13.678 -0.768 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.707 12.167 -1.353 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.101 12.445 1.004 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.083 11.112 0.742 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.436 12.576 1.309 1.00 1.00 H new ATOM 95 N GLN A 84 -2.444 7.872 -4.742 1.00 1.00 N ATOM 96 CA GLN A 84 -2.274 7.734 -6.171 1.00 1.00 C ATOM 97 C GLN A 84 -2.884 9.010 -6.743 1.00 1.00 C ATOM 98 O GLN A 84 -3.901 9.498 -6.249 1.00 1.00 O ATOM 99 CB GLN A 84 -2.940 6.450 -6.709 1.00 1.00 C ATOM 100 CG GLN A 84 -3.655 6.593 -8.056 1.00 1.00 C ATOM 101 CD GLN A 84 -4.266 5.274 -8.521 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.465 5.057 -8.427 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.476 4.343 -9.021 1.00 1.00 N ATOM 0 H GLN A 84 -3.262 7.393 -4.364 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.229 7.624 -6.463 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.177 5.678 -6.803 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.660 6.098 -5.970 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.439 7.346 -7.973 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.949 6.950 -8.806 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.474 4.515 -9.103 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.867 3.451 -9.325 1.00 1.00 H new ATOM 112 N TYR A 85 -2.291 9.505 -7.811 1.00 1.00 N ATOM 113 CA TYR A 85 -2.807 10.630 -8.578 1.00 1.00 C ATOM 114 C TYR A 85 -2.885 10.206 -10.043 1.00 1.00 C ATOM 115 O TYR A 85 -1.975 9.537 -10.530 1.00 1.00 O ATOM 116 CB TYR A 85 -1.881 11.844 -8.385 1.00 1.00 C ATOM 117 CG TYR A 85 -1.678 12.304 -6.953 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.626 13.163 -6.367 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.527 11.928 -6.231 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.419 13.671 -5.073 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.310 12.429 -4.932 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.256 13.312 -4.354 1.00 1.00 C ATOM 123 OH TYR A 85 -1.073 13.821 -3.107 1.00 1.00 O ATOM 0 H TYR A 85 -1.417 9.131 -8.181 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.803 10.918 -8.240 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.907 11.604 -8.810 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.283 12.678 -8.960 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.517 13.433 -6.914 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.191 11.254 -6.675 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.147 14.334 -4.629 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.573 12.142 -4.380 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.230 13.484 -2.737 1.00 1.00 H new ATOM 133 N LYS A 86 -3.940 10.597 -10.758 1.00 1.00 N ATOM 134 CA LYS A 86 -4.142 10.299 -12.185 1.00 1.00 C ATOM 135 C LYS A 86 -4.538 11.572 -12.925 1.00 1.00 C ATOM 136 O LYS A 86 -5.433 12.282 -12.488 1.00 1.00 O ATOM 137 CB LYS A 86 -5.207 9.195 -12.315 1.00 1.00 C ATOM 138 CG LYS A 86 -5.614 8.937 -13.776 1.00 1.00 C ATOM 139 CD LYS A 86 -6.407 7.628 -13.899 1.00 1.00 C ATOM 140 CE LYS A 86 -6.706 7.323 -15.375 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.517 6.080 -15.527 1.00 1.00 N ATOM 0 H LYS A 86 -4.700 11.144 -10.355 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.219 9.936 -12.638 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.824 8.272 -11.880 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.089 9.476 -11.740 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.217 9.768 -14.142 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.724 8.888 -14.403 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.839 6.808 -13.459 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.340 7.706 -13.340 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.240 8.163 -15.819 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.769 7.216 -15.922 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.699 5.906 -16.536 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -6.996 5.274 -15.125 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.421 6.192 -15.026 1.00 1.00 H new ATOM 155 N ASN A 87 -3.879 11.860 -14.041 1.00 1.00 N ATOM 156 CA ASN A 87 -4.059 13.117 -14.764 1.00 1.00 C ATOM 157 C ASN A 87 -5.045 12.951 -15.942 1.00 1.00 C ATOM 158 O ASN A 87 -4.690 12.320 -16.942 1.00 1.00 O ATOM 159 CB ASN A 87 -2.676 13.598 -15.210 1.00 1.00 C ATOM 160 CG ASN A 87 -2.700 14.971 -15.843 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.667 15.401 -16.449 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.647 15.724 -15.689 1.00 1.00 N ATOM 0 H ASN A 87 -3.204 11.229 -14.472 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.508 13.872 -14.118 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.008 13.613 -14.349 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.262 12.884 -15.922 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.634 16.668 -16.075 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.836 15.369 -15.183 1.00 1.00 H new ATOM 169 N PRO A 88 -6.255 13.544 -15.889 1.00 1.00 N ATOM 170 CA PRO A 88 -7.252 13.442 -16.958 1.00 1.00 C ATOM 171 C PRO A 88 -6.847 14.125 -18.286 1.00 1.00 C ATOM 172 O PRO A 88 -7.455 13.843 -19.321 1.00 1.00 O ATOM 173 CB PRO A 88 -8.540 14.035 -16.368 1.00 1.00 C ATOM 174 CG PRO A 88 -8.055 14.979 -15.269 1.00 1.00 C ATOM 175 CD PRO A 88 -6.787 14.300 -14.766 1.00 1.00 C ATOM 0 HA PRO A 88 -7.372 12.400 -17.255 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.115 14.569 -17.125 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.188 13.256 -15.966 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.851 15.977 -15.656 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.795 15.089 -14.476 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.064 15.037 -14.416 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -7.006 13.643 -13.924 1.00 1.00 H new ATOM 183 N HIS A 89 -5.815 14.982 -18.289 1.00 1.00 N ATOM 184 CA HIS A 89 -5.294 15.666 -19.488 1.00 1.00 C ATOM 185 C HIS A 89 -4.209 14.877 -20.244 1.00 1.00 C ATOM 186 O HIS A 89 -3.958 15.174 -21.412 1.00 1.00 O ATOM 187 CB HIS A 89 -4.776 17.059 -19.089 1.00 1.00 C ATOM 188 CG HIS A 89 -5.803 17.889 -18.362 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.867 18.560 -18.944 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.855 18.110 -17.012 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.549 19.184 -17.964 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.954 18.923 -16.780 1.00 1.00 N ATOM 0 H HIS A 89 -5.306 15.226 -17.440 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.124 15.751 -20.189 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.896 16.945 -18.456 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.457 17.591 -19.985 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.171 17.725 -16.270 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.429 19.794 -18.103 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.261 19.266 -15.870 1.00 1.00 H new ATOM 201 N THR A 90 -3.581 13.875 -19.614 1.00 1.00 N ATOM 202 CA THR A 90 -2.444 13.112 -20.186 1.00 1.00 C ATOM 203 C THR A 90 -2.603 11.587 -20.121 1.00 1.00 C ATOM 204 O THR A 90 -1.986 10.874 -20.916 1.00 1.00 O ATOM 205 CB THR A 90 -1.131 13.464 -19.476 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.185 12.983 -18.151 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.875 14.961 -19.373 1.00 1.00 C ATOM 0 H THR A 90 -3.846 13.561 -18.680 1.00 1.00 H new ATOM 0 HA THR A 90 -2.428 13.407 -21.235 1.00 1.00 H new ATOM 0 HB THR A 90 -0.337 13.013 -20.071 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.349 13.202 -17.689 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.071 15.134 -18.860 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.829 15.392 -20.373 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.683 15.431 -18.812 1.00 1.00 H new ATOM 215 N GLY A 91 -3.420 11.072 -19.194 1.00 1.00 N ATOM 216 CA GLY A 91 -3.557 9.638 -18.918 1.00 1.00 C ATOM 217 C GLY A 91 -2.414 9.045 -18.078 1.00 1.00 C ATOM 218 O GLY A 91 -2.356 7.824 -17.911 1.00 1.00 O ATOM 0 H GLY A 91 -4.016 11.652 -18.604 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.500 9.468 -18.399 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.613 9.101 -19.865 1.00 1.00 H new ATOM 222 N GLU A 92 -1.500 9.868 -17.549 1.00 1.00 N ATOM 223 CA GLU A 92 -0.460 9.441 -16.625 1.00 1.00 C ATOM 224 C GLU A 92 -1.019 9.267 -15.216 1.00 1.00 C ATOM 225 O GLU A 92 -2.001 9.882 -14.805 1.00 1.00 O ATOM 226 CB GLU A 92 0.700 10.445 -16.581 1.00 1.00 C ATOM 227 CG GLU A 92 1.651 10.287 -17.768 1.00 1.00 C ATOM 228 CD GLU A 92 2.666 9.145 -17.551 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.293 7.952 -17.670 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.855 9.431 -17.262 1.00 1.00 O ATOM 0 H GLU A 92 -1.468 10.866 -17.759 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.087 8.484 -16.989 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.300 11.459 -16.572 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.256 10.313 -15.653 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.073 10.091 -18.671 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.187 11.222 -17.929 1.00 1.00 H new ATOM 237 N VAL A 93 -0.312 8.444 -14.461 1.00 1.00 N ATOM 238 CA VAL A 93 -0.579 8.090 -13.067 1.00 1.00 C ATOM 239 C VAL A 93 0.731 8.105 -12.272 1.00 1.00 C ATOM 240 O VAL A 93 1.827 7.892 -12.801 1.00 1.00 O ATOM 241 CB VAL A 93 -1.242 6.702 -12.996 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.743 6.312 -11.588 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.441 6.608 -13.949 1.00 1.00 C ATOM 0 H VAL A 93 0.517 7.973 -14.823 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.261 8.820 -12.631 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.449 6.012 -13.283 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.196 5.321 -11.625 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.903 6.301 -10.893 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.483 7.038 -11.251 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.887 5.616 -13.876 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.182 7.360 -13.677 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.107 6.781 -14.972 1.00 1.00 H new ATOM 253 N ILE A 94 0.589 8.336 -10.974 1.00 1.00 N ATOM 254 CA ILE A 94 1.636 8.361 -9.949 1.00 1.00 C ATOM 255 C ILE A 94 1.089 7.780 -8.646 1.00 1.00 C ATOM 256 O ILE A 94 -0.119 7.676 -8.454 1.00 1.00 O ATOM 257 CB ILE A 94 2.168 9.789 -9.641 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.580 10.929 -10.500 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.708 9.801 -9.695 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.948 12.308 -9.959 1.00 1.00 C ATOM 0 H ILE A 94 -0.330 8.526 -10.575 1.00 1.00 H new ATOM 0 HA ILE A 94 2.462 7.771 -10.347 1.00 1.00 H new ATOM 0 HB ILE A 94 1.815 10.009 -8.633 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.942 10.834 -11.524 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.495 10.832 -10.535 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.072 10.805 -9.478 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.103 9.104 -8.956 1.00 1.00 H new ATOM 0 HG23 ILE A 94 4.040 9.502 -10.689 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.512 13.077 -10.596 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.563 12.416 -8.945 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.032 12.417 -9.949 1.00 1.00 H new ATOM 272 N GLU A 95 2.003 7.518 -7.719 1.00 1.00 N ATOM 273 CA GLU A 95 1.777 7.091 -6.341 1.00 1.00 C ATOM 274 C GLU A 95 2.879 7.665 -5.440 1.00 1.00 C ATOM 275 O GLU A 95 4.065 7.406 -5.659 1.00 1.00 O ATOM 276 CB GLU A 95 1.846 5.559 -6.265 1.00 1.00 C ATOM 277 CG GLU A 95 0.528 4.894 -6.657 1.00 1.00 C ATOM 278 CD GLU A 95 0.663 3.361 -6.697 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.916 2.738 -5.637 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.512 2.762 -7.790 1.00 1.00 O ATOM 0 H GLU A 95 2.998 7.605 -7.926 1.00 1.00 H new ATOM 0 HA GLU A 95 0.799 7.444 -6.014 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.639 5.201 -6.922 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.112 5.260 -5.251 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.248 5.174 -5.945 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.211 5.259 -7.634 1.00 1.00 H new ATOM 287 N THR A 96 2.494 8.455 -4.437 1.00 1.00 N ATOM 288 CA THR A 96 3.430 9.094 -3.490 1.00 1.00 C ATOM 289 C THR A 96 2.778 9.189 -2.103 1.00 1.00 C ATOM 290 O THR A 96 1.555 9.268 -1.999 1.00 1.00 O ATOM 291 CB THR A 96 3.917 10.487 -3.978 1.00 1.00 C ATOM 292 OG1 THR A 96 3.314 11.539 -3.251 1.00 1.00 O ATOM 293 CG2 THR A 96 3.656 10.811 -5.458 1.00 1.00 C ATOM 0 H THR A 96 1.516 8.676 -4.251 1.00 1.00 H new ATOM 0 HA THR A 96 4.319 8.467 -3.428 1.00 1.00 H new ATOM 0 HB THR A 96 4.993 10.418 -3.819 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.645 12.399 -3.584 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.037 11.807 -5.685 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.161 10.077 -6.086 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.584 10.780 -5.654 1.00 1.00 H new ATOM 301 N LYS A 97 3.563 9.174 -1.022 1.00 1.00 N ATOM 302 CA LYS A 97 3.063 9.343 0.359 1.00 1.00 C ATOM 303 C LYS A 97 3.166 10.808 0.831 1.00 1.00 C ATOM 304 O LYS A 97 3.015 11.092 2.022 1.00 1.00 O ATOM 305 CB LYS A 97 3.829 8.403 1.301 1.00 1.00 C ATOM 306 CG LYS A 97 3.875 6.930 0.857 1.00 1.00 C ATOM 307 CD LYS A 97 4.951 6.131 1.608 1.00 1.00 C ATOM 308 CE LYS A 97 5.309 4.802 0.920 1.00 1.00 C ATOM 309 NZ LYS A 97 6.106 5.016 -0.327 1.00 1.00 N ATOM 0 H LYS A 97 4.573 9.044 -1.074 1.00 1.00 H new ATOM 0 HA LYS A 97 2.005 9.082 0.376 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.851 8.768 1.402 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.373 8.454 2.290 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.901 6.471 1.025 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.070 6.881 -0.214 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.850 6.740 1.698 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.602 5.926 2.620 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.876 4.177 1.610 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.394 4.261 0.678 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.413 4.097 -0.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.519 5.503 -1.035 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.941 5.597 -0.110 1.00 1.00 H new ATOM 323 N GLY A 98 3.473 11.715 -0.101 1.00 1.00 N ATOM 324 CA GLY A 98 3.782 13.123 0.114 1.00 1.00 C ATOM 325 C GLY A 98 5.078 13.564 -0.569 1.00 1.00 C ATOM 326 O GLY A 98 5.640 12.860 -1.416 1.00 1.00 O ATOM 0 H GLY A 98 3.514 11.464 -1.089 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.957 13.731 -0.258 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.860 13.312 1.185 1.00 1.00 H new ATOM 330 N GLY A 99 5.545 14.742 -0.167 1.00 1.00 N ATOM 331 CA GLY A 99 6.851 15.297 -0.500 1.00 1.00 C ATOM 332 C GLY A 99 7.041 15.839 -1.925 1.00 1.00 C ATOM 333 O GLY A 99 6.237 15.644 -2.841 1.00 1.00 O ATOM 0 H GLY A 99 4.997 15.364 0.427 1.00 1.00 H new ATOM 0 HA2 GLY A 99 7.063 16.105 0.200 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.600 14.524 -0.330 1.00 1.00 H new ATOM 337 N ASN A 100 8.169 16.532 -2.091 1.00 1.00 N ATOM 338 CA ASN A 100 8.758 16.990 -3.343 1.00 1.00 C ATOM 339 C ASN A 100 9.008 15.771 -4.264 1.00 1.00 C ATOM 340 O ASN A 100 9.954 15.007 -4.061 1.00 1.00 O ATOM 341 CB ASN A 100 10.025 17.787 -2.945 1.00 1.00 C ATOM 342 CG ASN A 100 11.104 17.969 -4.001 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.914 17.799 -5.198 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.283 18.348 -3.553 1.00 1.00 N ATOM 0 H ASN A 100 8.736 16.807 -1.289 1.00 1.00 H new ATOM 0 HA ASN A 100 8.114 17.647 -3.927 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.709 18.776 -2.614 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.477 17.292 -2.085 1.00 1.00 H new ATOM 0 HD21 ASN A 100 13.051 18.503 -4.206 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.428 18.486 -2.553 1.00 1.00 H new ATOM 351 N HIS A 101 8.112 15.564 -5.243 1.00 1.00 N ATOM 352 CA HIS A 101 8.176 14.492 -6.253 1.00 1.00 C ATOM 353 C HIS A 101 7.973 15.083 -7.659 1.00 1.00 C ATOM 354 O HIS A 101 7.011 15.820 -7.873 1.00 1.00 O ATOM 355 CB HIS A 101 7.159 13.394 -5.878 1.00 1.00 C ATOM 356 CG HIS A 101 7.350 12.106 -6.645 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.317 11.140 -6.408 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.599 11.684 -7.708 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.150 10.151 -7.308 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.114 10.460 -8.112 1.00 1.00 N ATOM 0 H HIS A 101 7.292 16.160 -5.358 1.00 1.00 H new ATOM 0 HA HIS A 101 9.159 14.021 -6.270 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.237 13.187 -4.811 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.151 13.768 -6.057 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.763 12.205 -8.150 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.750 9.255 -7.374 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.768 9.892 -8.885 1.00 1.00 H new ATOM 369 N LYS A 102 8.845 14.747 -8.621 1.00 1.00 N ATOM 370 CA LYS A 102 8.934 15.399 -9.951 1.00 1.00 C ATOM 371 C LYS A 102 7.607 15.548 -10.708 1.00 1.00 C ATOM 372 O LYS A 102 7.121 16.665 -10.835 1.00 1.00 O ATOM 373 CB LYS A 102 10.042 14.741 -10.780 1.00 1.00 C ATOM 374 CG LYS A 102 10.434 15.688 -11.924 1.00 1.00 C ATOM 375 CD LYS A 102 11.645 15.191 -12.705 1.00 1.00 C ATOM 376 CE LYS A 102 12.927 15.189 -11.859 1.00 1.00 C ATOM 377 NZ LYS A 102 14.114 14.758 -12.641 1.00 1.00 N ATOM 0 H LYS A 102 9.527 13.998 -8.500 1.00 1.00 H new ATOM 0 HA LYS A 102 9.205 16.438 -9.765 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.908 14.529 -10.152 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.698 13.788 -11.181 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.589 15.801 -12.603 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.649 16.676 -11.516 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.451 14.182 -13.068 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.792 15.822 -13.582 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.100 16.189 -11.461 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.796 14.525 -11.005 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.956 14.772 -12.030 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.962 13.794 -12.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.256 15.406 -13.442 1.00 1.00 H new ATOM 391 N THR A 103 6.976 14.454 -11.144 1.00 1.00 N ATOM 392 CA THR A 103 5.746 14.518 -11.974 1.00 1.00 C ATOM 393 C THR A 103 4.608 15.242 -11.253 1.00 1.00 C ATOM 394 O THR A 103 3.926 16.082 -11.838 1.00 1.00 O ATOM 395 CB THR A 103 5.285 13.121 -12.420 1.00 1.00 C ATOM 396 OG1 THR A 103 6.361 12.454 -13.050 1.00 1.00 O ATOM 397 CG2 THR A 103 4.118 13.227 -13.402 1.00 1.00 C ATOM 0 H THR A 103 7.290 13.505 -10.941 1.00 1.00 H new ATOM 0 HA THR A 103 6.005 15.093 -12.863 1.00 1.00 H new ATOM 0 HB THR A 103 4.958 12.564 -11.542 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.071 11.562 -13.334 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.806 12.228 -13.706 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.283 13.737 -12.921 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.431 13.792 -14.280 1.00 1.00 H new ATOM 405 N LEU A 104 4.457 14.975 -9.950 1.00 1.00 N ATOM 406 CA LEU A 104 3.462 15.620 -9.092 1.00 1.00 C ATOM 407 C LEU A 104 3.642 17.149 -9.059 1.00 1.00 C ATOM 408 O LEU A 104 2.657 17.886 -9.120 1.00 1.00 O ATOM 409 CB LEU A 104 3.559 14.972 -7.693 1.00 1.00 C ATOM 410 CG LEU A 104 2.530 15.446 -6.650 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.095 15.228 -7.119 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.729 14.665 -5.352 1.00 1.00 C ATOM 0 H LEU A 104 5.033 14.293 -9.457 1.00 1.00 H new ATOM 0 HA LEU A 104 2.459 15.465 -9.490 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.458 13.893 -7.808 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.558 15.158 -7.298 1.00 1.00 H new ATOM 0 HG LEU A 104 2.688 16.514 -6.500 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.404 15.577 -6.351 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.925 15.785 -8.040 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.929 14.166 -7.301 1.00 1.00 H new ATOM 0 HD21 LEU A 104 2.002 14.998 -4.612 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.591 13.601 -5.543 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.737 14.838 -4.974 1.00 1.00 H new ATOM 424 N LYS A 105 4.891 17.642 -9.048 1.00 1.00 N ATOM 425 CA LYS A 105 5.199 19.078 -9.118 1.00 1.00 C ATOM 426 C LYS A 105 4.844 19.681 -10.476 1.00 1.00 C ATOM 427 O LYS A 105 4.341 20.800 -10.521 1.00 1.00 O ATOM 428 CB LYS A 105 6.676 19.316 -8.740 1.00 1.00 C ATOM 429 CG LYS A 105 7.133 20.790 -8.797 1.00 1.00 C ATOM 430 CD LYS A 105 6.380 21.749 -7.858 1.00 1.00 C ATOM 431 CE LYS A 105 6.750 21.512 -6.384 1.00 1.00 C ATOM 432 NZ LYS A 105 6.005 22.435 -5.482 1.00 1.00 N ATOM 0 H LYS A 105 5.720 17.051 -8.990 1.00 1.00 H new ATOM 0 HA LYS A 105 4.573 19.598 -8.393 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.843 18.938 -7.731 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.306 18.729 -9.409 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.196 20.833 -8.558 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.022 21.148 -9.820 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.610 22.779 -8.130 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.306 21.617 -7.989 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.529 20.479 -6.113 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.822 21.655 -6.249 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.276 22.250 -4.495 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.235 23.419 -5.726 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.983 22.280 -5.595 1.00 1.00 H new ATOM 446 N GLU A 106 5.025 18.951 -11.577 1.00 1.00 N ATOM 447 CA GLU A 106 4.678 19.464 -12.907 1.00 1.00 C ATOM 448 C GLU A 106 3.179 19.642 -13.042 1.00 1.00 C ATOM 449 O GLU A 106 2.703 20.651 -13.539 1.00 1.00 O ATOM 450 CB GLU A 106 5.134 18.538 -14.038 1.00 1.00 C ATOM 451 CG GLU A 106 6.571 18.073 -13.879 1.00 1.00 C ATOM 452 CD GLU A 106 7.110 17.458 -15.182 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.950 16.232 -15.401 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.703 18.201 -16.004 1.00 1.00 O ATOM 0 H GLU A 106 5.408 18.006 -11.577 1.00 1.00 H new ATOM 0 HA GLU A 106 5.197 20.418 -12.997 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.478 17.668 -14.075 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.029 19.057 -14.991 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.197 18.916 -13.586 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.630 17.338 -13.076 1.00 1.00 H new ATOM 461 N TRP A 107 2.420 18.672 -12.540 1.00 1.00 N ATOM 462 CA TRP A 107 0.955 18.750 -12.557 1.00 1.00 C ATOM 463 C TRP A 107 0.417 19.939 -11.742 1.00 1.00 C ATOM 464 O TRP A 107 -0.512 20.622 -12.180 1.00 1.00 O ATOM 465 CB TRP A 107 0.345 17.436 -12.072 1.00 1.00 C ATOM 466 CG TRP A 107 0.599 16.196 -12.876 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.421 16.051 -13.944 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.019 14.879 -12.648 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.394 14.740 -14.377 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.600 13.963 -13.572 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.932 14.363 -11.746 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.315 12.596 -13.559 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.288 13.001 -11.777 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.653 12.114 -12.665 1.00 1.00 C ATOM 0 H TRP A 107 2.791 17.822 -12.116 1.00 1.00 H new ATOM 0 HA TRP A 107 0.654 18.919 -13.591 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.706 17.256 -11.059 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.734 17.575 -12.006 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.008 16.841 -14.389 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.900 14.393 -15.192 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.393 15.019 -11.023 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.831 11.921 -14.226 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.056 12.634 -11.112 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.910 11.065 -12.659 1.00 1.00 H new ATOM 485 N LYS A 108 1.039 20.253 -10.595 1.00 1.00 N ATOM 486 CA LYS A 108 0.711 21.460 -9.819 1.00 1.00 C ATOM 487 C LYS A 108 1.064 22.746 -10.573 1.00 1.00 C ATOM 488 O LYS A 108 0.348 23.737 -10.441 1.00 1.00 O ATOM 489 CB LYS A 108 1.439 21.471 -8.471 1.00 1.00 C ATOM 490 CG LYS A 108 0.906 20.404 -7.517 1.00 1.00 C ATOM 491 CD LYS A 108 1.542 20.597 -6.140 1.00 1.00 C ATOM 492 CE LYS A 108 1.178 19.412 -5.240 1.00 1.00 C ATOM 493 NZ LYS A 108 1.679 19.616 -3.859 1.00 1.00 N ATOM 0 H LYS A 108 1.777 19.683 -10.182 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.366 21.429 -9.657 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.505 21.310 -8.634 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.332 22.453 -8.011 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.179 20.475 -7.443 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.135 19.410 -7.900 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.625 20.676 -6.235 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.193 21.528 -5.693 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.096 19.284 -5.222 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.601 18.495 -5.652 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.419 18.799 -3.271 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.714 19.714 -3.876 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.256 20.478 -3.460 1.00 1.00 H new ATOM 507 N ALA A 109 2.135 22.741 -11.371 1.00 1.00 N ATOM 508 CA ALA A 109 2.511 23.877 -12.199 1.00 1.00 C ATOM 509 C ALA A 109 1.512 24.090 -13.349 1.00 1.00 C ATOM 510 O ALA A 109 1.029 25.200 -13.584 1.00 1.00 O ATOM 511 CB ALA A 109 3.909 23.627 -12.779 1.00 1.00 C ATOM 0 H ALA A 109 2.765 21.943 -11.457 1.00 1.00 H new ATOM 0 HA ALA A 109 2.507 24.774 -11.579 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.201 24.473 -13.402 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.625 23.511 -11.965 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.896 22.720 -13.383 1.00 1.00 H new ATOM 517 N LYS A 110 1.220 22.993 -14.058 1.00 1.00 N ATOM 518 CA LYS A 110 0.484 22.951 -15.308 1.00 1.00 C ATOM 519 C LYS A 110 -1.028 23.175 -15.169 1.00 1.00 C ATOM 520 O LYS A 110 -1.625 23.798 -16.049 1.00 1.00 O ATOM 521 CB LYS A 110 0.777 21.620 -16.021 1.00 1.00 C ATOM 522 CG LYS A 110 2.173 21.607 -16.671 1.00 1.00 C ATOM 523 CD LYS A 110 2.519 20.251 -17.312 1.00 1.00 C ATOM 524 CE LYS A 110 1.737 19.980 -18.607 1.00 1.00 C ATOM 525 NZ LYS A 110 2.292 20.726 -19.779 1.00 1.00 N ATOM 0 H LYS A 110 1.511 22.065 -13.750 1.00 1.00 H new ATOM 0 HA LYS A 110 0.835 23.794 -15.904 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.703 20.802 -15.305 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.020 21.444 -16.785 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.222 22.386 -17.431 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.922 21.849 -15.917 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.587 20.219 -17.526 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.313 19.455 -16.597 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.753 18.911 -18.820 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.694 20.261 -18.463 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.730 20.509 -20.627 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.253 21.748 -19.590 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.280 20.440 -19.936 1.00 1.00 H new ATOM 539 N TRP A 111 -1.636 22.710 -14.067 1.00 1.00 N ATOM 540 CA TRP A 111 -3.093 22.783 -13.832 1.00 1.00 C ATOM 541 C TRP A 111 -3.465 23.296 -12.431 1.00 1.00 C ATOM 542 O TRP A 111 -4.304 24.192 -12.327 1.00 1.00 O ATOM 543 CB TRP A 111 -3.738 21.414 -14.106 1.00 1.00 C ATOM 544 CG TRP A 111 -3.540 20.884 -15.497 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.253 21.236 -16.592 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.527 19.950 -15.976 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.751 20.587 -17.705 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.674 19.787 -17.386 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.482 19.240 -15.355 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.829 18.957 -18.138 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.596 18.441 -16.107 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.786 18.274 -17.490 1.00 1.00 C ATOM 0 H TRP A 111 -1.127 22.267 -13.302 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.488 23.521 -14.531 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.334 20.691 -13.397 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.808 21.488 -13.911 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.088 21.921 -16.596 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.131 20.688 -18.646 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.357 19.308 -14.284 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.978 18.844 -19.202 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.234 17.954 -15.617 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.133 17.623 -18.052 1.00 1.00 H new ATOM 563 N GLY A 112 -2.829 22.786 -11.367 1.00 1.00 N ATOM 564 CA GLY A 112 -2.939 23.338 -9.998 1.00 1.00 C ATOM 565 C GLY A 112 -3.061 22.286 -8.885 1.00 1.00 C ATOM 566 O GLY A 112 -3.585 21.200 -9.131 1.00 1.00 O ATOM 0 H GLY A 112 -2.217 21.972 -11.427 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -2.063 23.956 -9.800 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.808 23.994 -9.955 1.00 1.00 H new ATOM 570 N PRO A 113 -2.646 22.588 -7.639 1.00 1.00 N ATOM 571 CA PRO A 113 -2.757 21.654 -6.511 1.00 1.00 C ATOM 572 C PRO A 113 -4.202 21.254 -6.182 1.00 1.00 C ATOM 573 O PRO A 113 -4.448 20.102 -5.843 1.00 1.00 O ATOM 574 CB PRO A 113 -2.058 22.329 -5.326 1.00 1.00 C ATOM 575 CG PRO A 113 -2.053 23.809 -5.689 1.00 1.00 C ATOM 576 CD PRO A 113 -2.006 23.826 -7.213 1.00 1.00 C ATOM 0 HA PRO A 113 -2.281 20.707 -6.766 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.593 22.149 -4.393 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -1.045 21.948 -5.191 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.943 24.313 -5.313 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.192 24.321 -5.259 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.529 24.695 -7.612 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.979 23.880 -7.573 1.00 1.00 H new ATOM 584 N GLU A 114 -5.176 22.150 -6.360 1.00 1.00 N ATOM 585 CA GLU A 114 -6.598 21.860 -6.126 1.00 1.00 C ATOM 586 C GLU A 114 -7.097 20.744 -7.042 1.00 1.00 C ATOM 587 O GLU A 114 -7.751 19.792 -6.614 1.00 1.00 O ATOM 588 CB GLU A 114 -7.442 23.107 -6.403 1.00 1.00 C ATOM 589 CG GLU A 114 -6.888 24.390 -5.785 1.00 1.00 C ATOM 590 CD GLU A 114 -7.904 25.543 -5.902 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.903 26.262 -6.931 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.706 25.746 -4.956 1.00 1.00 O ATOM 0 H GLU A 114 -5.002 23.105 -6.673 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.697 21.549 -5.086 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.525 23.243 -7.481 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.450 22.941 -6.024 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.647 24.218 -4.736 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.959 24.667 -6.284 1.00 1.00 H new ATOM 599 N ALA A 115 -6.725 20.874 -8.314 1.00 1.00 N ATOM 600 CA ALA A 115 -7.000 19.905 -9.362 1.00 1.00 C ATOM 601 C ALA A 115 -6.367 18.556 -9.005 1.00 1.00 C ATOM 602 O ALA A 115 -7.040 17.533 -8.892 1.00 1.00 O ATOM 603 CB ALA A 115 -6.423 20.442 -10.679 1.00 1.00 C ATOM 0 H ALA A 115 -6.207 21.686 -8.650 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.075 19.755 -9.467 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.619 19.729 -11.480 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.892 21.396 -10.920 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.347 20.583 -10.574 1.00 1.00 H new ATOM 609 N VAL A 116 -5.060 18.605 -8.754 1.00 1.00 N ATOM 610 CA VAL A 116 -4.205 17.458 -8.490 1.00 1.00 C ATOM 611 C VAL A 116 -4.698 16.639 -7.298 1.00 1.00 C ATOM 612 O VAL A 116 -4.845 15.423 -7.407 1.00 1.00 O ATOM 613 CB VAL A 116 -2.767 17.968 -8.312 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.790 16.972 -7.685 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.225 18.381 -9.683 1.00 1.00 C ATOM 0 H VAL A 116 -4.549 19.487 -8.729 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.235 16.768 -9.333 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.833 18.800 -7.611 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.805 17.431 -7.604 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.143 16.692 -6.692 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.726 16.082 -8.311 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.204 18.746 -9.576 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.234 17.521 -10.352 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.851 19.171 -10.099 1.00 1.00 H new ATOM 625 N GLU A 117 -5.018 17.291 -6.179 1.00 1.00 N ATOM 626 CA GLU A 117 -5.570 16.619 -5.000 1.00 1.00 C ATOM 627 C GLU A 117 -6.981 16.062 -5.254 1.00 1.00 C ATOM 628 O GLU A 117 -7.320 14.992 -4.747 1.00 1.00 O ATOM 629 CB GLU A 117 -5.618 17.585 -3.804 1.00 1.00 C ATOM 630 CG GLU A 117 -4.231 17.953 -3.256 1.00 1.00 C ATOM 631 CD GLU A 117 -4.380 18.871 -2.025 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.775 18.375 -0.938 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.124 20.099 -2.127 1.00 1.00 O ATOM 0 H GLU A 117 -4.902 18.298 -6.064 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.909 15.781 -4.778 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.135 18.497 -4.104 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.207 17.133 -3.006 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.687 17.049 -2.983 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.647 18.456 -4.027 1.00 1.00 H new ATOM 640 N SER A 118 -7.799 16.749 -6.063 1.00 1.00 N ATOM 641 CA SER A 118 -9.152 16.292 -6.417 1.00 1.00 C ATOM 642 C SER A 118 -9.130 15.005 -7.256 1.00 1.00 C ATOM 643 O SER A 118 -9.979 14.125 -7.085 1.00 1.00 O ATOM 644 CB SER A 118 -9.917 17.401 -7.149 1.00 1.00 C ATOM 645 OG SER A 118 -11.273 17.027 -7.343 1.00 1.00 O ATOM 0 H SER A 118 -7.542 17.638 -6.491 1.00 1.00 H new ATOM 0 HA SER A 118 -9.669 16.059 -5.486 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.868 18.325 -6.574 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.447 17.600 -8.112 1.00 1.00 H new ATOM 0 HG SER A 118 -11.747 17.746 -7.810 1.00 1.00 H new ATOM 651 N TRP A 119 -8.112 14.846 -8.113 1.00 1.00 N ATOM 652 CA TRP A 119 -7.883 13.635 -8.906 1.00 1.00 C ATOM 653 C TRP A 119 -7.397 12.424 -8.079 1.00 1.00 C ATOM 654 O TRP A 119 -7.327 11.316 -8.617 1.00 1.00 O ATOM 655 CB TRP A 119 -6.845 13.908 -10.004 1.00 1.00 C ATOM 656 CG TRP A 119 -7.011 15.092 -10.914 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.168 15.723 -11.230 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.963 15.793 -11.656 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.903 16.789 -12.070 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.559 16.879 -12.363 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.567 15.614 -11.814 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.809 17.756 -13.165 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.810 16.477 -12.626 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.425 17.552 -13.295 1.00 1.00 C ATOM 0 H TRP A 119 -7.413 15.570 -8.276 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.855 13.378 -9.327 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.875 14.007 -9.517 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.797 13.019 -10.633 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.148 15.437 -10.879 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.613 17.428 -12.428 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.075 14.800 -11.302 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.291 18.577 -13.675 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.748 16.314 -12.737 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.835 18.218 -13.907 1.00 1.00 H new ATOM 675 N ALA A 120 -6.996 12.607 -6.814 1.00 1.00 N ATOM 676 CA ALA A 120 -6.337 11.570 -6.039 1.00 1.00 C ATOM 677 C ALA A 120 -7.241 10.396 -5.615 1.00 1.00 C ATOM 678 O ALA A 120 -8.476 10.424 -5.651 1.00 1.00 O ATOM 679 CB ALA A 120 -5.627 12.179 -4.819 1.00 1.00 C ATOM 0 H ALA A 120 -7.124 13.483 -6.307 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.605 11.129 -6.716 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.139 11.388 -4.250 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.880 12.899 -5.154 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.358 12.683 -4.187 1.00 1.00 H new ATOM 685 N THR A 121 -6.535 9.388 -5.129 1.00 1.00 N ATOM 686 CA THR A 121 -6.971 8.064 -4.665 1.00 1.00 C ATOM 687 C THR A 121 -6.135 7.683 -3.452 1.00 1.00 C ATOM 688 O THR A 121 -4.934 7.925 -3.441 1.00 1.00 O ATOM 689 CB THR A 121 -6.716 7.039 -5.776 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.484 7.344 -6.924 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.112 5.638 -5.312 1.00 1.00 C ATOM 0 H THR A 121 -5.524 9.481 -5.036 1.00 1.00 H new ATOM 0 HA THR A 121 -8.031 8.083 -4.410 1.00 1.00 H new ATOM 0 HB THR A 121 -5.653 7.075 -6.014 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.306 6.680 -7.622 1.00 1.00 H new ATOM 0 HG21 THR A 121 -6.924 4.923 -6.113 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.523 5.365 -4.436 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.171 5.626 -5.055 1.00 1.00 H new ATOM 699 N LEU A 122 -6.732 7.040 -2.452 1.00 1.00 N ATOM 700 CA LEU A 122 -6.074 6.674 -1.192 1.00 1.00 C ATOM 701 C LEU A 122 -5.758 5.175 -1.176 1.00 1.00 C ATOM 702 O LEU A 122 -6.643 4.328 -1.301 1.00 1.00 O ATOM 703 CB LEU A 122 -6.964 7.148 -0.028 1.00 1.00 C ATOM 704 CG LEU A 122 -6.206 7.388 1.293 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.162 7.991 2.319 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.603 6.118 1.887 1.00 1.00 C ATOM 0 H LEU A 122 -7.709 6.750 -2.492 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.109 7.170 -1.084 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.463 8.072 -0.320 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.744 6.406 0.144 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.383 8.063 1.060 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.630 8.162 3.255 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.549 8.938 1.943 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.990 7.304 2.493 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -5.085 6.361 2.815 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.397 5.400 2.092 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.896 5.685 1.179 1.00 1.00 H new ATOM 718 N LEU A 123 -4.466 4.881 -1.040 1.00 1.00 N ATOM 719 CA LEU A 123 -3.854 3.563 -1.076 1.00 1.00 C ATOM 720 C LEU A 123 -3.039 3.300 0.204 1.00 1.00 C ATOM 721 O LEU A 123 -2.539 4.203 0.882 1.00 1.00 O ATOM 722 CB LEU A 123 -2.950 3.474 -2.324 1.00 1.00 C ATOM 723 CG LEU A 123 -3.631 3.759 -3.672 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.584 3.623 -4.773 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.768 2.789 -3.993 1.00 1.00 C ATOM 0 H LEU A 123 -3.773 5.615 -0.891 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.633 2.802 -1.129 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.125 4.176 -2.201 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.516 2.475 -2.363 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.056 4.761 -3.612 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.045 3.821 -5.740 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.780 4.339 -4.601 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.177 2.612 -4.765 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.205 3.047 -4.958 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.378 1.772 -4.031 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.533 2.856 -3.219 1.00 1.00 H new